# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_imw1721c2c
_database_code_depnum_ccdc_archive 'CCDC 919656'
#TrackingRef 'L14Nap_cages.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C92 H82 B4 Cd3 F16 N18 O4, 2(B F4), 2(C H3 N O2)'
_chemical_formula_sum            'C94 H88 B6 Cd3 F24 N20 O8'
_chemical_formula_weight         2483.90
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   28.1552(15)
_cell_length_b                   25.0616(15)
_cell_length_c                   16.5885(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.493(5)
_cell_angle_gamma                90.00
_cell_volume                     10964.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6438
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.93
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4984
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8433
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50005
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         23.26
_reflns_number_total             7862
_reflns_number_gt                4726
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The structure was solved by direct methods. All protons were added in
calculated positions. The structure is a [Cd3L3] trinuclear helicate with
four BF4 anions and two ethyl acetate solvent molecules coordinated to the
cadmium ions. There are also two additional BF4 anions and two nitromethane
solvent molecules in the unit cell.
One of the BF4 anions is disordered over three fluorine sites (F12 - F14)
(73:27). All BF4 anions had gentle restraints applied to improve bond lengths.
The flat command was used to improve the appearance of the ethyl acetate
Molecule and the naphthalene unit that was only half in the asymmetric unit.
All six- and five-membered rings have been idealised using geometric
restraints. Global displacement restraints have been used to achieve
a consistent model.
The crystal was relatively weakly diffracting and had solvent accessible
voids in the structure. The data was cut to a resolution of 0.9A and the 'squeeze' program in Platon was employed to eliminate diffuse electron density
that could not be modelled. The details are:
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 0.000 0.421 -0.250 295 133 ' '
2 0.500 0.079 0.250 295 134 ' '
3 0.500 -0.079 -0.250 295 133 ' '
4 1.000 0.579 0.250 295 134 ' '
_platon_squeeze_details
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7862
_refine_ls_number_parameters     642
_refine_ls_number_restraints     719
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0916
_refine_ls_wR_factor_ref         0.2873
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
Cd1 Cd 1.0000 1.02933(4) 0.7500 0.0519(4) Uani 1 2 d S . .
Cd2 Cd 0.81865(3) 0.67760(3) 0.74288(5) 0.0692(4) Uani 1 1 d . . .
N111 N 1.05852(18) 1.0212(2) 0.6821(3) 0.0507(18) Uani 1 1 d GU A .
C112 C 1.04901(17) 0.9809(2) 0.6208(3) 0.051(2) Uani 1 1 d GU . .
C113 C 1.0836(2) 0.9708(2) 0.5800(3) 0.055(2) Uani 1 1 d GU A .
H113 H 1.0771 0.9433 0.5382 0.066 Uiso 1 1 calc R . .
C114 C 1.12768(19) 1.0010(2) 0.6004(4) 0.058(2) Uani 1 1 d GU . .
H114 H 1.1513 0.9940 0.5725 0.070 Uiso 1 1 calc R A .
C115 C 1.13719(17) 1.0412(2) 0.6617(4) 0.063(2) Uani 1 1 d GU A .
H115 H 1.1673 1.0619 0.6756 0.076 Uiso 1 1 calc R . .
C116 C 1.1026(2) 1.0514(2) 0.7025(3) 0.062(2) Uani 1 1 d GU . .
H116 H 1.1091 1.0789 0.7443 0.074 Uiso 1 1 calc R A .
N121 N 0.92303(16) 0.9398(2) 0.5997(3) 0.0486(17) Uani 1 1 d GU . .
N122 N 0.96754(19) 0.97099(18) 0.6362(3) 0.0502(18) Uani 1 1 d GU A .
C123 C 1.00337(16) 0.9545(2) 0.5987(4) 0.051(2) Uani 1 1 d GU A .
C124 C 0.9810(2) 0.9131(2) 0.5390(3) 0.055(2) Uani 1 1 d GU A .
H124 H 0.9965 0.8947 0.5047 0.066 Uiso 1 1 calc R . .
C125 C 0.9313(2) 0.90403(19) 0.5396(3) 0.056(2) Uani 1 1 d GU A .
H125 H 0.9078 0.8785 0.5058 0.067 Uiso 1 1 calc R . .
C126 C 0.8807(3) 0.9476(4) 0.6198(6) 0.051(2) Uani 1 1 d U A .
H12A H 0.8506 0.9435 0.5668 0.062 Uiso 1 1 calc R . .
H12B H 0.8809 0.9848 0.6401 0.062 Uiso 1 1 calc R . .
N131 N 0.8708(3) 0.6088(2) 0.8038(5) 0.101(3) Uani 1 1 d GU . .
C132 C 0.9142(3) 0.6217(2) 0.8728(5) 0.102(4) Uani 1 1 d GU . .
C133 C 0.9481(3) 0.5819(3) 0.9153(6) 0.148(6) Uani 1 1 d GU . .
H133 H 0.9778 0.5907 0.9625 0.178 Uiso 1 1 calc R . .
C134 C 0.9384(4) 0.5291(3) 0.8889(7) 0.183(6) Uani 1 1 d GU . .
H134 H 0.9615 0.5019 0.9180 0.220 Uiso 1 1 calc R . .
C135 C 0.8950(4) 0.5162(2) 0.8199(7) 0.181(6) Uani 1 1 d GU . .
H135 H 0.8884 0.4801 0.8019 0.217 Uiso 1 1 calc R . .
C136 C 0.8611(3) 0.5560(3) 0.7773(5) 0.140(5) Uani 1 1 d GU . .
H136 H 0.8314 0.5472 0.7302 0.168 Uiso 1 1 calc R . .
N141 N 0.8967(2) 0.75985(19) 0.9040(4) 0.064(2) Uani 1 1 d GU . .
N142 N 0.8826(2) 0.7105(2) 0.8600(3) 0.064(2) Uani 1 1 d GU . .
C143 C 0.9225(3) 0.67353(19) 0.8973(4) 0.071(3) Uani 1 1 d GU . .
C144 C 0.9612(2) 0.7000(3) 0.9644(4) 0.074(3) Uani 1 1 d GU . .
H144 H 0.9923 0.6847 1.0003 0.089 Uiso 1 1 calc R . .
C145 C 0.9452(2) 0.7533(2) 0.9686(4) 0.070(3) Uani 1 1 d GU . .
H145 H 0.9637 0.7800 1.0077 0.084 Uiso 1 1 calc R . .
C146 C 0.8626(4) 0.8029(4) 0.8845(6) 0.062(2) Uani 1 1 d U . .
H14A H 0.8673 0.8229 0.9383 0.074 Uiso 1 1 calc R . .
H14B H 0.8277 0.7886 0.8636 0.074 Uiso 1 1 calc R . .
C151 C 0.87527(16) 0.90929(18) 0.6895(3) 0.050(2) Uani 1 1 d GU . .
C152 C 0.91173(14) 0.8701(2) 0.7236(3) 0.054(2) Uani 1 1 d GU A .
H152 H 0.9391 0.8664 0.7031 0.065 Uiso 1 1 calc R . .
C153 C 0.90814(15) 0.83634(18) 0.7877(3) 0.055(2) Uani 1 1 d GU A .
H153 H 0.9331 0.8096 0.8110 0.066 Uiso 1 1 calc R . .
C154 C 0.86808(17) 0.84178(17) 0.8177(3) 0.054(2) Uani 1 1 d GU A .
C155 C 0.83162(13) 0.88097(14) 0.7836(2) 0.055(2) Uani 1 1 d GU A .
C156 C 0.83521(13) 0.91473(13) 0.7195(2) 0.052(2) Uani 1 1 d GU A .
C157 C 0.79875(17) 0.95392(17) 0.6854(3) 0.069(3) Uani 1 1 d GU A .
H157 H 0.8012 0.9770 0.6416 0.083 Uiso 1 1 calc R . .
C158 C 0.75869(16) 0.9594(2) 0.7155(4) 0.077(3) Uani 1 1 d GU A .
H158 H 0.7338 0.9862 0.6922 0.092 Uiso 1 1 calc R . .
C159 C 0.75509(16) 0.9256(2) 0.7796(4) 0.077(3) Uani 1 1 d GU A .
H159 H 0.7277 0.9293 0.8001 0.092 Uiso 1 1 calc R . .
C160 C 0.79155(17) 0.8864(2) 0.8137(3) 0.063(2) Uani 1 1 d GU A .
H160 H 0.7891 0.8633 0.8575 0.076 Uiso 1 1 calc R . .
N211 N 0.7684(2) 0.7478(2) 0.6834(4) 0.063(2) Uani 1 1 d GU . .
C212 C 0.78098(19) 0.7770(2) 0.6225(4) 0.054(2) Uani 1 1 d GU . .
C213 C 0.7532(2) 0.8222(2) 0.5858(3) 0.062(2) Uani 1 1 d GU . .
H213 H 0.7618 0.8422 0.5442 0.074 Uiso 1 1 calc R . .
C214 C 0.7129(2) 0.8383(2) 0.6101(4) 0.073(3) Uani 1 1 d GU . .
H214 H 0.6939 0.8692 0.5850 0.088 Uiso 1 1 calc R . .
C215 C 0.7003(2) 0.8091(3) 0.6710(4) 0.076(3) Uani 1 1 d GU . .
H215 H 0.6728 0.8200 0.6876 0.091 Uiso 1 1 calc R . .
C216 C 0.7281(2) 0.7639(3) 0.7077(4) 0.076(3) Uani 1 1 d GU . .
H216 H 0.7195 0.7439 0.7494 0.091 Uiso 1 1 calc R . .
N221 N 0.8779(2) 0.6965(2) 0.5924(4) 0.071(2) Uani 1 1 d GU . .
N222 N 0.8423(2) 0.7091(2) 0.6325(3) 0.063(2) Uani 1 1 d GU . .
C223 C 0.8190(2) 0.7584(2) 0.5983(4) 0.055(2) Uani 1 1 d GU . .
C224 C 0.8402(3) 0.7762(2) 0.5370(4) 0.064(2) Uani 1 1 d GU . .
H224 H 0.8316 0.8081 0.5042 0.077 Uiso 1 1 calc R . .
C225 C 0.8766(2) 0.7379(3) 0.5333(4) 0.072(3) Uani 1 1 d GU . .
H225 H 0.8966 0.7397 0.4977 0.086 Uiso 1 1 calc R . .
C226 C 0.9020(4) 0.6479(4) 0.6067(8) 0.082(3) Uani 1 1 d U . .
H22A H 0.9082 0.6367 0.5540 0.099 Uiso 1 1 calc R . .
H22B H 0.8795 0.6210 0.6186 0.099 Uiso 1 1 calc R . .
C231 C 0.9532(4) 0.6494(4) 0.6832(8) 0.083(3) Uani 1 1 d DU . .
C232 C 0.9770(4) 0.6964(4) 0.7180(7) 0.068(3) Uani 1 1 d DU . .
H232 H 0.9609 0.7294 0.6967 0.082 Uiso 1 1 calc R . .
C233 C 0.9781(4) 0.6016(5) 0.7174(9) 0.128(5) Uani 1 1 d DU . .
C234 C 0.9539(6) 0.5505(6) 0.6820(12) 0.193(7) Uani 1 1 d DU . .
H234 H 0.9219 0.5503 0.6367 0.231 Uiso 1 1 calc R . .
C235 C 0.9770(6) 0.5043(7) 0.7137(14) 0.238(9) Uani 1 1 d DU . .
H235 H 0.9627 0.4715 0.6877 0.286 Uiso 1 1 calc R . .
B11 B 1.0785(4) 1.1225(4) 0.8886(6) 0.087(3) Uani 1 1 d DU . .
F12A F 1.0438(5) 1.1064(4) 0.8120(6) 0.117(4) Uani 0.735(12) 1 d PDU A 1
F13A F 1.1100(4) 1.0778(3) 0.9165(7) 0.112(4) Uani 0.735(12) 1 d PDU A 1
F14A F 1.1055(5) 1.1667(5) 0.8828(11) 0.097(4) Uani 0.735(12) 1 d PDU A 1
F12B F 1.0584(12) 1.0755(8) 0.8492(18) 0.112(9) Uani 0.265(12) 1 d PDU A 2
F13B F 1.0521(15) 1.1596(12) 0.826(2) 0.176(13) Uani 0.265(12) 1 d PDU A 2
F14B F 1.1213(12) 1.1539(17) 0.915(4) 0.128(12) Uani 0.265(12) 1 d PDU A 2
F15 F 1.0551(3) 1.1321(3) 0.9474(5) 0.107(2) Uani 1 1 d DU A .
B21 B 0.7460(3) 0.5889(3) 0.6046(6) 0.072(3) Uani 1 1 d DU . .
F22 F 0.7527(3) 0.6150(3) 0.6811(5) 0.128(3) Uani 1 1 d DU . .
F23 F 0.7872(2) 0.6017(3) 0.5836(5) 0.107(2) Uani 1 1 d DU . .
F24 F 0.7017(2) 0.6066(3) 0.5461(4) 0.0908(19) Uani 1 1 d DU . .
F25 F 0.7434(3) 0.5355(3) 0.6151(6) 0.123(3) Uani 1 1 d DU . .
B31 B 0.0841(4) 0.6197(4) 0.1203(6) 0.098(4) Uani 1 1 d DU . .
F32 F 0.1078(3) 0.6186(3) 0.2083(4) 0.126(3) Uani 1 1 d DU . .
F33 F 0.0377(3) 0.5964(3) 0.1025(5) 0.123(3) Uani 1 1 d DU . .
F34 F 0.0769(3) 0.6723(3) 0.0925(6) 0.138(3) Uani 1 1 d DU . .
F35 F 0.1120(4) 0.5928(4) 0.0789(7) 0.163(4) Uani 1 1 d DU . .
O11S O 0.7782(4) 0.6790(4) 0.8500(6) 0.132(4) Uani 1 1 d DU . .
C12S C 0.7147(6) 0.6192(6) 0.8602(11) 0.152(6) Uani 1 1 d DU . .
H12C H 0.7039 0.6098 0.9085 0.228 Uiso 1 1 calc R . .
H12D H 0.7264 0.5871 0.8392 0.228 Uiso 1 1 calc R . .
H12E H 0.6861 0.6348 0.8138 0.228 Uiso 1 1 calc R . .
C13S C 0.7585(6) 0.6602(6) 0.8906(12) 0.146(5) Uani 1 1 d DU . .
O14S O 0.7695(5) 0.6700(4) 0.9812(8) 0.166(4) Uani 1 1 d DU . .
C15S C 0.8131(6) 0.7111(6) 1.0162(12) 0.170(6) Uani 1 1 d DU . .
H15A H 0.8451 0.6980 1.0110 0.204 Uiso 1 1 calc R . .
H15B H 0.8042 0.7462 0.9874 0.204 Uiso 1 1 calc R . .
C16S C 0.8159(7) 0.7131(7) 1.1081(12) 0.209(9) Uani 1 1 d DU . .
H16A H 0.7966 0.6834 1.1194 0.314 Uiso 1 1 calc R . .
H16B H 0.8017 0.7470 1.1188 0.314 Uiso 1 1 calc R . .
H16C H 0.8514 0.7104 1.1463 0.314 Uiso 1 1 calc R . .
C21S C 0.0496(8) 0.2221(9) 0.6914(13) 0.187(8) Uani 1 1 d U . .
H21A H 0.0521 0.1990 0.7404 0.280 Uiso 1 1 calc R . .
H21B H 0.0145 0.2228 0.6514 0.280 Uiso 1 1 calc R . .
H21C H 0.0604 0.2583 0.7120 0.280 Uiso 1 1 calc R . .
N22S N 0.0828(5) 0.2011(5) 0.6466(10) 0.114(4) Uani 1 1 d U . .
O23S O 0.1268(4) 0.1905(5) 0.6805(10) 0.162(5) Uani 1 1 d U . .
O24S O 0.0620(5) 0.1946(4) 0.5688(8) 0.132(4) Uani 1 1 d U . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0598(6) 0.0456(6) 0.0342(5) 0.000 -0.0037(4) 0.000
Cd2 0.0831(6) 0.0590(6) 0.0414(5) 0.0033(3) -0.0084(4) -0.0113(4)
N111 0.063(4) 0.047(4) 0.033(4) 0.004(3) 0.005(3) -0.009(3)
C112 0.061(4) 0.046(5) 0.030(4) 0.007(4) -0.003(4) -0.005(4)
C113 0.060(5) 0.055(5) 0.035(5) 0.011(4) -0.001(4) -0.004(4)
C114 0.062(5) 0.061(5) 0.041(5) 0.015(4) 0.006(4) -0.002(4)
C115 0.067(5) 0.065(6) 0.045(5) 0.010(4) 0.004(4) -0.007(5)
C116 0.060(5) 0.061(5) 0.049(5) -0.001(4) -0.002(4) -0.012(4)
N121 0.060(4) 0.036(4) 0.038(4) 0.005(3) 0.001(3) -0.014(3)
N122 0.057(4) 0.042(4) 0.035(4) 0.009(3) -0.004(3) -0.006(3)
C123 0.064(5) 0.041(4) 0.032(4) 0.008(3) -0.002(4) -0.002(4)
C124 0.074(5) 0.040(5) 0.038(5) 0.002(4) 0.005(4) 0.003(4)
C125 0.065(5) 0.046(5) 0.041(5) 0.005(4) -0.001(4) -0.001(4)
C126 0.047(4) 0.055(5) 0.043(5) -0.005(4) 0.004(4) -0.008(4)
N131 0.122(7) 0.062(5) 0.066(6) -0.005(4) -0.032(5) 0.003(5)
C132 0.123(7) 0.063(5) 0.065(6) -0.007(5) -0.037(5) 0.006(5)
C133 0.182(10) 0.077(7) 0.097(8) -0.008(6) -0.063(8) 0.026(7)
C134 0.225(11) 0.073(7) 0.126(9) -0.016(7) -0.097(8) 0.043(8)
C135 0.222(11) 0.070(7) 0.127(9) -0.008(7) -0.093(9) 0.026(8)
C136 0.175(10) 0.069(6) 0.098(8) -0.005(6) -0.051(8) 0.010(7)
N141 0.076(5) 0.065(5) 0.037(4) -0.005(4) 0.001(4) -0.018(4)
N142 0.085(5) 0.057(5) 0.040(4) 0.000(3) 0.010(4) -0.016(4)
C143 0.087(6) 0.063(5) 0.041(5) -0.004(4) -0.005(4) 0.003(5)
C144 0.080(6) 0.081(6) 0.045(5) 0.003(5) 0.001(5) -0.008(5)
C145 0.074(5) 0.069(5) 0.042(5) 0.004(4) -0.010(4) -0.021(5)
C146 0.077(6) 0.062(5) 0.038(5) -0.004(4) 0.010(4) -0.005(4)
C151 0.054(4) 0.044(5) 0.036(4) -0.005(3) -0.006(4) -0.011(4)
C152 0.060(5) 0.058(5) 0.036(4) -0.007(4) 0.008(4) -0.007(4)
C153 0.068(5) 0.052(5) 0.031(4) -0.001(4) -0.002(4) -0.006(4)
C154 0.064(5) 0.058(5) 0.027(4) -0.013(4) 0.001(4) -0.016(4)
C155 0.056(4) 0.056(5) 0.041(4) -0.015(4) 0.003(4) -0.019(4)
C156 0.057(4) 0.043(5) 0.046(5) -0.011(4) 0.006(4) -0.015(4)
C157 0.069(5) 0.059(6) 0.070(6) -0.017(5) 0.013(5) -0.006(5)
C158 0.063(5) 0.069(6) 0.086(7) -0.009(5) 0.012(5) -0.004(5)
C159 0.070(6) 0.077(7) 0.082(7) -0.019(5) 0.025(5) -0.011(5)
C160 0.061(5) 0.061(6) 0.060(6) -0.003(5) 0.011(4) -0.011(4)
N211 0.074(5) 0.060(5) 0.039(4) 0.002(3) 0.000(4) -0.009(4)
C212 0.045(4) 0.058(5) 0.040(4) -0.008(4) -0.007(4) -0.015(4)
C213 0.065(5) 0.057(5) 0.040(5) -0.009(4) -0.011(4) -0.014(4)
C214 0.076(6) 0.070(6) 0.052(6) -0.007(5) -0.003(5) 0.001(5)
C215 0.072(6) 0.087(7) 0.054(6) -0.006(5) 0.004(5) 0.001(5)
C216 0.078(6) 0.092(7) 0.046(5) 0.009(5) 0.008(5) -0.012(5)
N221 0.058(4) 0.069(5) 0.068(5) -0.016(4) 0.000(4) -0.015(4)
N222 0.059(4) 0.060(5) 0.048(4) -0.013(4) -0.009(3) -0.014(4)
C223 0.045(4) 0.057(5) 0.047(5) -0.007(4) -0.004(4) -0.022(4)
C224 0.063(5) 0.066(6) 0.050(5) -0.015(4) 0.002(4) -0.014(4)
C225 0.064(5) 0.077(6) 0.064(6) -0.019(5) 0.011(5) -0.034(5)
C226 0.072(6) 0.058(6) 0.101(7) -0.028(5) 0.011(5) 0.003(5)
C231 0.066(5) 0.055(5) 0.111(7) -0.014(5) 0.010(5) -0.001(4)
C232 0.070(6) 0.046(5) 0.071(7) 0.005(5) 0.003(5) -0.004(4)
C233 0.072(7) 0.057(6) 0.213(11) -0.022(7) -0.002(7) 0.003(5)
C234 0.109(9) 0.072(7) 0.316(15) -0.034(10) -0.027(10) 0.014(7)
C235 0.145(12) 0.079(9) 0.371(19) -0.022(13) -0.060(13) 0.011(9)
B11 0.126(10) 0.070(7) 0.069(7) 0.002(6) 0.038(6) -0.012(5)
F12A 0.208(10) 0.044(6) 0.081(6) -0.018(5) 0.028(6) -0.047(6)
F13A 0.160(9) 0.065(6) 0.137(9) 0.027(6) 0.085(7) 0.010(5)
F14A 0.104(8) 0.079(7) 0.093(10) 0.020(6) 0.015(6) -0.028(7)
F12B 0.149(19) 0.093(12) 0.059(15) -0.020(11) -0.008(14) 0.011(13)
F13B 0.26(3) 0.114(16) 0.090(16) 0.033(16) -0.021(18) -0.05(2)
F14B 0.13(2) 0.08(2) 0.18(4) 0.03(2) 0.066(15) -0.016(18)
F15 0.149(6) 0.081(5) 0.112(5) -0.016(4) 0.071(5) -0.008(4)
B21 0.076(6) 0.065(7) 0.057(7) 0.010(5) 0.000(5) -0.034(6)
F22 0.126(6) 0.141(6) 0.084(5) -0.020(5) -0.006(4) -0.030(5)
F23 0.060(3) 0.101(5) 0.139(6) 0.049(4) 0.009(4) -0.012(3)
F24 0.071(3) 0.090(4) 0.086(4) 0.011(4) -0.004(3) -0.021(3)
F25 0.096(5) 0.072(4) 0.196(9) 0.024(4) 0.043(6) -0.007(4)
B31 0.100(9) 0.089(9) 0.082(8) 0.022(8) 0.001(7) -0.032(7)
F32 0.133(6) 0.122(6) 0.072(4) 0.025(4) -0.027(4) -0.042(5)
F33 0.100(5) 0.122(6) 0.106(6) 0.032(5) -0.015(4) -0.026(4)
F34 0.105(5) 0.123(6) 0.154(8) 0.066(5) 0.003(5) -0.020(4)
F35 0.184(9) 0.158(8) 0.164(8) 0.021(7) 0.082(8) -0.012(7)
O11S 0.155(8) 0.161(9) 0.076(6) 0.036(6) 0.036(6) -0.033(7)
C12S 0.178(14) 0.133(13) 0.097(11) -0.005(10) -0.012(11) -0.028(10)
C13S 0.170(10) 0.165(10) 0.089(8) 0.014(8) 0.028(8) -0.042(8)
O14S 0.202(9) 0.171(9) 0.098(7) 0.000(7) 0.019(7) -0.067(7)
C15S 0.195(12) 0.178(12) 0.110(9) -0.012(10) 0.019(10) -0.093(10)
C16S 0.29(2) 0.184(17) 0.095(11) 0.000(12) -0.004(14) -0.117(16)
C21S 0.211(17) 0.215(18) 0.112(13) -0.009(14) 0.028(12) 0.067(15)
N22S 0.125(9) 0.082(7) 0.104(8) 0.012(7) 0.002(7) -0.013(7)
O23S 0.097(7) 0.157(10) 0.207(13) 0.055(9) 0.020(8) -0.024(7)
O24S 0.177(10) 0.100(7) 0.099(7) -0.027(6) 0.022(7) -0.013(7)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 F12B 2.203(18) 2_756 ?
Cd1 F12B 2.203(18) . ?
Cd1 N111 2.308(4) 2_756 ?
Cd1 N111 2.308(4) . ?
Cd1 N122 2.308(4) . ?
Cd1 N122 2.308(9) 2_756 ?
Cd1 F12A 2.329(8) . ?
Cd1 F12A 2.329(8) 2_756 ?
Cd2 N211 2.257(5) . ?
Cd2 N131 2.260(5) . ?
Cd2 N142 2.291(4) . ?
Cd2 N222 2.295(5) . ?
Cd2 F22 2.372(8) . ?
Cd2 O11S 2.423(11) . ?
N111 C112 1.3900 . ?
N111 C116 1.3900 . ?
C112 C123 1.377(5) . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
N121 C126 1.359(10) . ?
N121 C125 1.4200 . ?
N121 N122 1.4200 . ?
N122 C123 1.4200 . ?
C123 C124 1.4200 . ?
C124 C125 1.4200 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C151 1.551(10) . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
N131 C132 1.3900 . ?
N131 C136 1.3900 . ?
C132 C143 1.356(7) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
N141 C146 1.403(11) . ?
N141 C145 1.4200 . ?
N141 N142 1.4200 . ?
N142 C143 1.4200 . ?
C143 C144 1.4200 . ?
C144 C145 1.4200 . ?
C144 H144 0.9500 . ?
C145 H145 0.9500 . ?
C146 C154 1.523(10) . ?
C146 H14A 0.9900 . ?
C146 H14B 0.9900 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 C157 1.3900 . ?
C157 C158 1.3900 . ?
C157 H157 0.9500 . ?
C158 C159 1.3900 . ?
C158 H158 0.9500 . ?
C159 C160 1.3900 . ?
C159 H159 0.9500 . ?
C160 H160 0.9500 . ?
N211 C212 1.3900 . ?
N211 C216 1.3900 . ?
C212 C223 1.352(7) . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C213 H213 0.9500 . ?
C214 C215 1.3900 . ?
C214 H214 0.9500 . ?
C215 C216 1.3900 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
N221 C226 1.373(11) . ?
N221 N222 1.4200 . ?
N221 C225 1.4200 . ?
N222 C223 1.4200 . ?
C223 C224 1.4200 . ?
C224 C225 1.4200 . ?
C224 H224 0.9500 . ?
C225 H225 0.9500 . ?
C226 C231 1.552(15) . ?
C226 H22A 0.9900 . ?
C226 H22B 0.9900 . ?
C231 C232 1.378(14) . ?
C231 C233 1.404(16) . ?
C232 C232 1.358(19) 2_756 ?
C232 H232 0.9500 . ?
C233 C233 1.33(3) 2_756 ?
C233 C234 1.471(19) . ?
C234 C235 1.34(2) . ?
C234 H234 0.9500 . ?
C235 C235 1.43(4) 2_756 ?
C235 H235 0.9500 . ?
B11 F15 1.375(8) . ?
B11 F12A 1.364(9) . ?
B11 F14A 1.366(9) . ?
B11 F12B 1.371(10) . ?
B11 F14B 1.375(10) . ?
B11 F13B 1.395(10) . ?
B11 F13A 1.403(9) . ?
B21 F24 1.359(8) . ?
B21 F25 1.354(8) . ?
B21 F23 1.361(8) . ?
B21 F22 1.382(8) . ?
B31 F33 1.363(8) . ?
B31 F32 1.376(8) . ?
B31 F34 1.388(9) . ?
B31 F35 1.387(9) . ?
O11S C13S 1.117(19) . ?
C12S C13S 1.55(2) . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C13S O14S 1.45(2) . ?
O14S C15S 1.552(19) . ?
C15S C16S 1.50(2) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
C21S N22S 1.48(2) . ?
C21S H21A 0.9800 . ?
C21S H21B 0.9800 . ?
C21S H21C 0.9800 . ?
N22S O23S 1.199(15) . ?
N22S O24S 1.227(15) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F12B Cd1 F12B 116.7(15) 2_756 . ?
F12B Cd1 N111 86.4(10) 2_756 2_756 ?
F12B Cd1 N111 98.9(10) . 2_756 ?
F12B Cd1 N111 98.9(10) 2_756 . ?
F12B Cd1 N111 86.4(10) . . ?
N111 Cd1 N111 169.9(3) 2_756 . ?
F12B Cd1 N122 75.1(8) 2_756 . ?
F12B Cd1 N122 157.2(9) . . ?
N111 Cd1 N122 101.39(19) 2_756 . ?
N111 Cd1 N122 72.00(18) . . ?
F12B Cd1 N122 157.2(10) 2_756 2_756 ?
F12B Cd1 N122 75.1(8) . 2_756 ?
N111 Cd1 N122 72.0(4) 2_756 2_756 ?
N111 Cd1 N122 101.4(4) . 2_756 ?
N122 Cd1 N122 101.4(5) . 2_756 ?
F12B Cd1 F12A 92.1(8) 2_756 . ?
F12B Cd1 F12A 24.9(7) . . ?
N111 Cd1 F12A 102.4(3) 2_756 . ?
N111 Cd1 F12A 86.0(4) . . ?
N122 Cd1 F12A 152.1(3) . . ?
N122 Cd1 F12A 99.6(4) 2_756 . ?
F12B Cd1 F12A 24.9(7) 2_756 2_756 ?
F12B Cd1 F12A 92.1(8) . 2_756 ?
N111 Cd1 F12A 86.0(4) 2_756 2_756 ?
N111 Cd1 F12A 102.4(3) . 2_756 ?
N122 Cd1 F12A 99.6(3) . 2_756 ?
N122 Cd1 F12A 152.1(5) 2_756 2_756 ?
F12A Cd1 F12A 67.9(6) . 2_756 ?
N211 Cd2 N131 178.4(3) . . ?
N211 Cd2 N142 106.0(2) . . ?
N131 Cd2 N142 72.6(2) . . ?
N211 Cd2 N222 72.3(2) . . ?
N131 Cd2 N222 107.1(3) . . ?
N142 Cd2 N222 101.0(2) . . ?
N211 Cd2 F22 93.0(3) . . ?
N131 Cd2 F22 88.6(3) . . ?
N142 Cd2 F22 150.3(3) . . ?
N222 Cd2 F22 106.5(2) . . ?
N211 Cd2 O11S 85.7(3) . . ?
N131 Cd2 O11S 94.7(4) . . ?
N142 Cd2 O11S 78.8(3) . . ?
N222 Cd2 O11S 157.1(3) . . ?
F22 Cd2 O11S 80.2(3) . . ?
C112 N111 C116 120.0 . . ?
C112 N111 Cd1 115.7(3) . . ?
C116 N111 Cd1 124.2(3) . . ?
C123 C112 N111 117.9(4) . . ?
C123 C112 C113 122.0(4) . . ?
N111 C112 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 N111 120.0 . . ?
C115 C116 H116 120.0 . . ?
N111 C116 H116 120.0 . . ?
C126 N121 C125 129.6(5) . . ?
C126 N121 N122 122.3(5) . . ?
C125 N121 N122 108.0 . . ?
C123 N122 N121 108.0 . . ?
C123 N122 Cd1 113.9(3) . . ?
N121 N122 Cd1 137.3(3) . . ?
C112 C123 N122 118.9(5) . . ?
C112 C123 C124 133.0(5) . . ?
N122 C123 C124 108.0 . . ?
C125 C124 C123 108.0 . . ?
C125 C124 H124 126.0 . . ?
C123 C124 H124 126.0 . . ?
C124 C125 N121 108.0 . . ?
C124 C125 H125 126.0 . . ?
N121 C125 H125 126.0 . . ?
N121 C126 C151 114.7(7) . . ?
N121 C126 H12A 108.6 . . ?
C151 C126 H12A 108.6 . . ?
N121 C126 H12B 108.6 . . ?
C151 C126 H12B 108.6 . . ?
H12A C126 H12B 107.6 . . ?
C132 N131 C136 120.0 . . ?
C132 N131 Cd2 115.9(4) . . ?
C136 N131 Cd2 124.1(4) . . ?
C143 C132 N131 118.7(5) . . ?
C143 C132 C133 121.3(5) . . ?
N131 C132 C133 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 N131 120.0 . . ?
C135 C136 H136 120.0 . . ?
N131 C136 H136 120.0 . . ?
C146 N141 C145 131.4(6) . . ?
C146 N141 N142 120.4(6) . . ?
C145 N141 N142 108.0 . . ?
C143 N142 N141 108.0 . . ?
C143 N142 Cd2 113.7(3) . . ?
N141 N142 Cd2 138.1(3) . . ?
C132 C143 C144 133.4(5) . . ?
C132 C143 N142 117.9(5) . . ?
C144 C143 N142 108.0 . . ?
C143 C144 C145 108.0 . . ?
C143 C144 H144 126.0 . . ?
C145 C144 H144 126.0 . . ?
N141 C145 C144 108.0 . . ?
N141 C145 H145 126.0 . . ?
C144 C145 H145 126.0 . . ?
N141 C146 C154 115.2(8) . . ?
N141 C146 H14A 108.5 . . ?
C154 C146 H14A 108.5 . . ?
N141 C146 H14B 108.5 . . ?
C154 C146 H14B 108.5 . . ?
H14A C146 H14B 107.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C126 119.3(4) . . ?
C156 C151 C126 120.7(4) . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C154 C155 120.0 . . ?
C153 C154 C146 119.9(5) . . ?
C155 C154 C146 120.0(5) . . ?
C156 C155 C154 120.0 . . ?
C156 C155 C160 120.0 . . ?
C154 C155 C160 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 C151 120.0 . . ?
C157 C156 C151 120.0 . . ?
C156 C157 C158 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 H157 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C157 C158 H158 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C160 C155 120.0 . . ?
C159 C160 H160 120.0 . . ?
C155 C160 H160 120.0 . . ?
C212 N211 C216 120.0 . . ?
C212 N211 Cd2 116.6(3) . . ?
C216 N211 Cd2 123.3(3) . . ?
C223 C212 N211 117.6(5) . . ?
C223 C212 C213 122.3(5) . . ?
N211 C212 C213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 N211 120.0 . . ?
C215 C216 H216 120.0 . . ?
N211 C216 H216 120.0 . . ?
C226 N221 N222 120.3(7) . . ?
C226 N221 C225 131.2(8) . . ?
N222 N221 C225 108.0 . . ?
C223 N222 N221 108.0 . . ?
C223 N222 Cd2 113.4(4) . . ?
N221 N222 Cd2 138.3(4) . . ?
C212 C223 N222 119.0(5) . . ?
C212 C223 C224 132.8(5) . . ?
N222 C223 C224 108.0 . . ?
C223 C224 C225 108.0 . . ?
C223 C224 H224 126.0 . . ?
C225 C224 H224 126.0 . . ?
N221 C225 C224 108.0 . . ?
N221 C225 H225 126.0 . . ?
C224 C225 H225 126.0 . . ?
N221 C226 C231 112.4(8) . . ?
N221 C226 H22A 109.1 . . ?
C231 C226 H22A 109.1 . . ?
N221 C226 H22B 109.1 . . ?
C231 C226 H22B 109.1 . . ?
H22A C226 H22B 107.9 . . ?
C232 C231 C233 117.3(10) . . ?
C232 C231 C226 122.6(10) . . ?
C233 C231 C226 120.0(10) . . ?
C231 C232 C232 121.2(6) . 2_756 ?
C231 C232 H232 119.4 . . ?
C232 C232 H232 119.4 2_756 . ?
C233 C233 C231 121.4(7) 2_756 . ?
C233 C233 C234 119.6(8) 2_756 . ?
C231 C233 C234 119.0(12) . . ?
C235 C234 C233 120.2(16) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C235 C235 C234 120.1(11) 2_756 . ?
C235 C235 H235 119.9 2_756 . ?
C234 C235 H235 119.9 . . ?
F15 B11 F12A 110.3(9) . . ?
F15 B11 F14A 109.0(12) . . ?
F12A B11 F14A 114.1(10) . . ?
F15 B11 F12B 105.5(17) . . ?
F12A B11 F12B 42.3(12) . . ?
F14A B11 F12B 144.2(19) . . ?
F15 B11 F14B 105(3) . . ?
F12A B11 F14B 137(3) . . ?
F14A B11 F14B 27.3(18) . . ?
F12B B11 F14B 144(3) . . ?
F15 B11 F13B 98(2) . . ?
F12A B11 F13B 59.1(16) . . ?
F14A B11 F13B 64.7(17) . . ?
F12B B11 F13B 101(2) . . ?
F14B B11 F13B 92(2) . . ?
F15 B11 F13A 108.0(8) . . ?
F12A B11 F13A 103.5(9) . . ?
F14A B11 F13A 111.6(11) . . ?
F12B B11 F13A 65.0(14) . . ?
F14B B11 F13A 88(2) . . ?
F13B B11 F13A 153(2) . . ?
B11 F12A Cd1 138.8(7) . . ?
B11 F12B Cd1 152(2) . . ?
F24 B21 F25 109.7(7) . . ?
F24 B21 F23 113.1(7) . . ?
F25 B21 F23 110.9(8) . . ?
F24 B21 F22 107.3(8) . . ?
F25 B21 F22 110.2(8) . . ?
F23 B21 F22 105.6(8) . . ?
B21 F22 Cd2 123.0(6) . . ?
F33 B31 F32 107.1(8) . . ?
F33 B31 F34 108.4(8) . . ?
F32 B31 F34 109.4(9) . . ?
F33 B31 F35 110.5(9) . . ?
F32 B31 F35 111.5(9) . . ?
F34 B31 F35 109.8(10) . . ?
C13S O11S Cd2 153.8(11) . . ?
C13S C12S H12C 109.5 . . ?
C13S C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C13S C12S H12E 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
O11S C13S O14S 125.8(18) . . ?
O11S C13S C12S 126.3(19) . . ?
O14S C13S C12S 107.9(15) . . ?
C13S O14S C15S 110.8(13) . . ?
C16S C15S O14S 99.0(14) . . ?
C16S C15S H15A 112.0 . . ?
O14S C15S H15A 112.0 . . ?
C16S C15S H15B 112.0 . . ?
O14S C15S H15B 112.0 . . ?
H15A C15S H15B 109.7 . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
N22S C21S H21A 109.5 . . ?
N22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
N22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
O23S N22S O24S 119.8(18) . . ?
O23S N22S C21S 125.1(17) . . ?
O24S N22S C21S 115.1(15) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F12B Cd1 N111 C112 -81.3(8) 2_756 . . . ?
F12B Cd1 N111 C112 162.2(8) . . . . ?
N111 Cd1 N111 C112 40.0(3) 2_756 . . . ?
N122 Cd1 N111 C112 -10.2(3) . . . . ?
N122 Cd1 N111 C112 88.2(5) 2_756 . . . ?
F12A Cd1 N111 C112 -172.8(4) . . . . ?
F12A Cd1 N111 C112 -106.5(4) 2_756 . . . ?
F12B Cd1 N111 C116 102.6(8) 2_756 . . . ?
F12B Cd1 N111 C116 -13.8(8) . . . . ?
N111 Cd1 N111 C116 -136.1(3) 2_756 . . . ?
N122 Cd1 N111 C116 173.7(3) . . . . ?
N122 Cd1 N111 C116 -87.9(5) 2_756 . . . ?
F12A Cd1 N111 C116 11.2(4) . . . . ?
F12A Cd1 N111 C116 77.5(4) 2_756 . . . ?
C116 N111 C112 C123 -175.9(5) . . . . ?
Cd1 N111 C112 C123 7.9(5) . . . . ?
C116 N111 C112 C113 0.0 . . . . ?
Cd1 N111 C112 C113 -176.2(3) . . . . ?
C123 C112 C113 C114 175.7(6) . . . . ?
N111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N111 0.0 . . . . ?
C112 N111 C116 C115 0.0 . . . . ?
Cd1 N111 C116 C115 175.9(4) . . . . ?
C126 N121 N122 C123 -177.2(7) . . . . ?
C125 N121 N122 C123 0.0 . . . . ?
C126 N121 N122 Cd1 14.5(8) . . . . ?
C125 N121 N122 Cd1 -168.3(5) . . . . ?
F12B Cd1 N122 C123 116.1(10) 2_756 . . . ?
F12B Cd1 N122 C123 -8(2) . . . . ?
N111 Cd1 N122 C123 -160.8(3) 2_756 . . . ?
N111 Cd1 N122 C123 11.3(3) . . . . ?
N122 Cd1 N122 C123 -87.1(5) 2_756 . . . ?
F12A Cd1 N122 C123 51.0(8) . . . . ?
F12A Cd1 N122 C123 111.4(4) 2_756 . . . ?
F12B Cd1 N122 N121 -76.1(10) 2_756 . . . ?
F12B Cd1 N122 N121 159(2) . . . . ?
N111 Cd1 N122 N121 7.0(5) 2_756 . . . ?
N111 Cd1 N122 N121 179.1(5) . . . . ?
N122 Cd1 N122 N121 80.7(6) 2_756 . . . ?
F12A Cd1 N122 N121 -141.1(8) . . . . ?
F12A Cd1 N122 N121 -80.8(5) 2_756 . . . ?
N111 C112 C123 N122 2.8(6) . . . . ?
C113 C112 C123 N122 -173.0(3) . . . . ?
N111 C112 C123 C124 178.5(4) . . . . ?
C113 C112 C123 C124 2.7(7) . . . . ?
N121 N122 C123 C112 176.7(6) . . . . ?
Cd1 N122 C123 C112 -11.9(5) . . . . ?
N121 N122 C123 C124 0.0 . . . . ?
Cd1 N122 C123 C124 171.4(4) . . . . ?
C112 C123 C124 C125 -176.1(7) . . . . ?
N122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 N121 0.0 . . . . ?
C126 N121 C125 C124 176.9(7) . . . . ?
N122 N121 C125 C124 0.0 . . . . ?
C125 N121 C126 C151 85.9(8) . . . . ?
N122 N121 C126 C151 -97.7(7) . . . . ?
N211 Cd2 N131 C132 24(11) . . . . ?
N142 Cd2 N131 C132 -4.4(5) . . . . ?
N222 Cd2 N131 C132 92.0(5) . . . . ?
F22 Cd2 N131 C132 -161.1(6) . . . . ?
O11S Cd2 N131 C132 -81.1(6) . . . . ?
N211 Cd2 N131 C136 -157(11) . . . . ?
N142 Cd2 N131 C136 174.3(7) . . . . ?
N222 Cd2 N131 C136 -89.3(6) . . . . ?
F22 Cd2 N131 C136 17.6(6) . . . . ?
O11S Cd2 N131 C136 97.6(7) . . . . ?
C136 N131 C132 C143 -179.7(10) . . . . ?
Cd2 N131 C132 C143 -1.0(10) . . . . ?
C136 N131 C132 C133 0.0 . . . . ?
Cd2 N131 C132 C133 178.8(7) . . . . ?
C143 C132 C133 C134 179.7(11) . . . . ?
N131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 N131 0.0 . . . . ?
C132 N131 C136 C135 0.0 . . . . ?
Cd2 N131 C136 C135 -178.7(8) . . . . ?
C146 N141 N142 C143 -175.5(8) . . . . ?
C145 N141 N142 C143 0.0 . . . . ?
C146 N141 N142 Cd2 10.6(9) . . . . ?
C145 N141 N142 Cd2 -173.9(6) . . . . ?
N211 Cd2 N142 C143 -170.3(4) . . . . ?
N131 Cd2 N142 C143 8.9(4) . . . . ?
N222 Cd2 N142 C143 -95.8(4) . . . . ?
F22 Cd2 N142 C143 62.0(7) . . . . ?
O11S Cd2 N142 C143 107.5(4) . . . . ?
N211 Cd2 N142 N141 3.4(6) . . . . ?
N131 Cd2 N142 N141 -177.4(7) . . . . ?
N222 Cd2 N142 N141 77.9(6) . . . . ?
F22 Cd2 N142 N141 -124.3(7) . . . . ?
O11S Cd2 N142 N141 -78.8(6) . . . . ?
N131 C132 C143 C144 178.2(6) . . . . ?
C133 C132 C143 C144 -1.5(12) . . . . ?
N131 C132 C143 N142 9.6(11) . . . . ?
C133 C132 C143 N142 -170.2(6) . . . . ?
N141 N142 C143 C132 171.3(9) . . . . ?
Cd2 N142 C143 C132 -13.1(8) . . . . ?
N141 N142 C143 C144 0.0 . . . . ?
Cd2 N142 C143 C144 175.6(5) . . . . ?
C132 C143 C144 C145 -169.4(11) . . . . ?
N142 C143 C144 C145 0.0 . . . . ?
C146 N141 C145 C144 174.8(9) . . . . ?
N142 N141 C145 C144 0.0 . . . . ?
C143 C144 C145 N141 0.0 . . . . ?
C145 N141 C146 C154 92.2(9) . . . . ?
N142 N141 C146 C154 -93.5(8) . . . . ?
N121 C126 C151 C152 -1.8(8) . . . . ?
N121 C126 C151 C156 176.5(5) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C126 C151 C152 C153 178.3(5) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C152 C153 C154 C146 176.8(6) . . . . ?
N141 C146 C154 C153 -6.8(9) . . . . ?
N141 C146 C154 C155 169.9(5) . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C146 C154 C155 C156 -176.8(6) . . . . ?
C153 C154 C155 C160 180.0 . . . . ?
C146 C154 C155 C160 3.2(6) . . . . ?
C154 C155 C156 C157 180.0 . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C160 C155 C156 C151 180.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C126 C151 C156 C155 -178.3(5) . . . . ?
C152 C151 C156 C157 180.0 . . . . ?
C126 C151 C156 C157 1.7(5) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C151 C156 C157 C158 180.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C154 C155 C160 C159 180.0 . . . . ?
N131 Cd2 N211 C212 60(11) . . . . ?
N142 Cd2 N211 C212 88.6(3) . . . . ?
N222 Cd2 N211 C212 -8.1(3) . . . . ?
F22 Cd2 N211 C212 -114.5(3) . . . . ?
O11S Cd2 N211 C212 165.6(4) . . . . ?
N131 Cd2 N211 C216 -117(11) . . . . ?
N142 Cd2 N211 C216 -88.5(3) . . . . ?
N222 Cd2 N211 C216 174.8(4) . . . . ?
F22 Cd2 N211 C216 68.4(4) . . . . ?
O11S Cd2 N211 C216 -11.5(4) . . . . ?
C216 N211 C212 C223 -177.0(6) . . . . ?
Cd2 N211 C212 C223 5.8(5) . . . . ?
C216 N211 C212 C213 0.0 . . . . ?
Cd2 N211 C212 C213 -177.2(4) . . . . ?
C223 C212 C213 C214 176.9(6) . . . . ?
N211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 N211 0.0 . . . . ?
C212 N211 C216 C215 0.0 . . . . ?
Cd2 N211 C216 C215 177.0(4) . . . . ?
C226 N221 N222 C223 -172.9(7) . . . . ?
C225 N221 N222 C223 0.0 . . . . ?
C226 N221 N222 Cd2 14.9(8) . . . . ?
C225 N221 N222 Cd2 -172.2(5) . . . . ?
N211 Cd2 N222 C223 9.3(3) . . . . ?
N131 Cd2 N222 C223 -169.2(3) . . . . ?
N142 Cd2 N222 C223 -94.2(3) . . . . ?
F22 Cd2 N222 C223 97.1(4) . . . . ?
O11S Cd2 N222 C223 -7.1(9) . . . . ?
N211 Cd2 N222 N221 -178.8(5) . . . . ?
N131 Cd2 N222 N221 2.7(5) . . . . ?
N142 Cd2 N222 N221 77.7(5) . . . . ?
F22 Cd2 N222 N221 -91.0(5) . . . . ?
O11S Cd2 N222 N221 164.8(7) . . . . ?
N211 C212 C223 N222 3.2(6) . . . . ?
C213 C212 C223 N222 -173.8(4) . . . . ?
N211 C212 C223 C224 177.3(4) . . . . ?
C213 C212 C223 C224 0.3(8) . . . . ?
N221 N222 C223 C212 175.5(6) . . . . ?
Cd2 N222 C223 C212 -10.2(5) . . . . ?
N221 N222 C223 C224 0.0 . . . . ?
Cd2 N222 C223 C224 174.3(4) . . . . ?
C212 C223 C224 C225 -174.6(7) . . . . ?
N222 C223 C224 C225 0.0 . . . . ?
C226 N221 C225 C224 171.9(8) . . . . ?
N222 N221 C225 C224 0.0 . . . . ?
C223 C224 C225 N221 0.0 . . . . ?
N222 N221 C226 C231 -91.8(10) . . . . ?
C225 N221 C226 C231 97.2(11) . . . . ?
N221 C226 C231 C232 -14.9(16) . . . . ?
N221 C226 C231 C233 167.8(11) . . . . ?
C233 C231 C232 C232 1(2) . . . 2_756 ?
C226 C231 C232 C232 -176.6(13) . . . 2_756 ?
C232 C231 C233 C233 2(2) . . . 2_756 ?
C226 C231 C233 C233 179.9(13) . . . 2_756 ?
C232 C231 C233 C234 -180.0(3) . . . . ?
C226 C231 C233 C234 -3(2) . . . . ?
C233 C233 C234 C235 -2(2) 2_756 . . . ?
C231 C233 C234 C235 -179.9(4) . . . . ?
C233 C234 C235 C235 5(3) . . . 2_756 ?
F15 B11 F12A Cd1 -79.2(15) . . . . ?
F14A B11 F12A Cd1 157.6(14) . . . . ?
F12B B11 F12A Cd1 12(2) . . . . ?
F14B B11 F12A Cd1 138(4) . . . . ?
F13B B11 F12A Cd1 -167(3) . . . . ?
F13A B11 F12A Cd1 36.2(16) . . . . ?
F12B Cd1 F12A B11 159.5(15) 2_756 . . . ?
F12B Cd1 F12A B11 -12(2) . . . . ?
N111 Cd1 F12A B11 72.8(15) 2_756 . . . ?
N111 Cd1 F12A B11 -101.7(14) . . . . ?
N122 Cd1 F12A B11 -139.2(11) . . . . ?
N122 Cd1 F12A B11 -0.8(15) 2_756 . . . ?
F12A Cd1 F12A B11 153.2(18) 2_756 . . . ?
F15 B11 F12B Cd1 86(5) . . . . ?
F12A B11 F12B Cd1 -18(3) . . . . ?
F14A B11 F12B Cd1 -79(6) . . . . ?
F14B B11 F12B Cd1 -126(6) . . . . ?
F13B B11 F12B Cd1 -16(6) . . . . ?
F13A B11 F12B Cd1 -171(6) . . . . ?
F12B Cd1 F12B B11 7(5) 2_756 . . . ?
N111 Cd1 F12B B11 -84(5) 2_756 . . . ?
N111 Cd1 F12B B11 105(5) . . . . ?
N122 Cd1 F12B B11 123(4) . . . . ?
N122 Cd1 F12B B11 -153(5) 2_756 . . . ?
F12A Cd1 F12B B11 16(3) . . . . ?
F12A Cd1 F12B B11 2(5) 2_756 . . . ?
F24 B21 F22 Cd2 -113.0(7) . . . . ?
F25 B21 F22 Cd2 127.6(7) . . . . ?
F23 B21 F22 Cd2 7.8(10) . . . . ?
N211 Cd2 F22 B21 95.2(7) . . . . ?
N131 Cd2 F22 B21 -84.6(8) . . . . ?
N142 Cd2 F22 B21 -134.3(7) . . . . ?
N222 Cd2 F22 B21 22.9(8) . . . . ?
O11S Cd2 F22 B21 -179.6(8) . . . . ?
N211 Cd2 O11S C13S 131(2) . . . . ?
N131 Cd2 O11S C13S -50(2) . . . . ?
N142 Cd2 O11S C13S -121(2) . . . . ?
N222 Cd2 O11S C13S 147(2) . . . . ?
F22 Cd2 O11S C13S 38(2) . . . . ?
Cd2 O11S C13S O14S 135(2) . . . . ?
Cd2 O11S C13S C12S -44(2) . . . . ?
O11S C13S O14S C15S 0.2(6) . . . . ?
C12S C13S O14S C15S -179.9(4) . . . . ?
C13S O14S C15S C16S 180.0(5) . . . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.100
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.145


data_1148r2p-1
_database_code_depnum_ccdc_archive 'CCDC 919657'
#TrackingRef 'L14Nap_cages.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cd16(C28H22N6)24 (BF4)32 (CH3CN)11'
_chemical_formula_sum            'C694 H561 B32 Cd16 F128 N155'
_chemical_formula_weight         15648.30
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   34.450(4)
_cell_length_b                   36.508(4)
_cell_length_c                   44.278(5)
_cell_angle_alpha                75.080(8)
_cell_angle_beta                 73.819(9)
_cell_angle_gamma                64.522(9)
_cell_volume                     47669(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    553688
_cell_measurement_theta_min      0.6468
_cell_measurement_theta_max      0.7452
_exptl_crystal_description       Shard
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15780
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD cam on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_reflns_number            553688
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.17
_reflns_number_total             164233
_reflns_number_gt                66912
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The complex is [Cd16(L14naph)24](BF4)32.(MeCN)11. The complex
was solved by direct methods and all hydrogens were added in
calculated positions.
All five- and six-membered and naphthalene rings were idealised,
and anions and MeCN solvent molecules were also restrained.
The anions have been left isotropic due to their disorder.
Global displacement restraints have been used to achieve a consistent model.
The structure has been refined using the BLOC command because it
was too large to refine normally using L.S. refinement.
There is a very large solvent accessible void in the structure, the diffuse
electron density from this region has been removed using the Platon 'Squeeze'
program. The details are:
_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 0.021 -0.005 0.003 18800 4160 ' '
2 0.801 -0.019 0.298 21 5 ' '
3 0.199 0.019 0.702 21 6 ' '
4 0.891 0.309 0.353 27 7 ' '
5 0.834 0.317 0.045 21 5 ' '
6 0.166 0.683 0.955 22 4 ' '
7 0.109 0.691 0.647 25 8 ' '
_platon_squeeze_details
Only 22 of the expected 32 anions were located from the data.
This resulted in a difference between calculated and reported formulae
of 10 [BF4] molecules.
The data used was the best from numerous attempts and was collected at the
University of Southampton National Crystallography Service. Because of the weak
scattering and disorder of anions / solvents, thermal parameters are larger
than normal and R1 and wR2 values are also higher than would normally be
expected. The complex cation structure however is clear.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         164233
_refine_ls_number_parameters     6653
_refine_ls_number_restraints     8555
_refine_ls_R_factor_all          0.2116
_refine_ls_R_factor_gt           0.1211
_refine_ls_wR_factor_ref         0.3744
_refine_ls_wR_factor_gt          0.3272
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
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
Cd1 Cd 0.86123(2) 0.486575(19) 0.001893(14) 0.06126(17) Uani 1 1 d . . .
Cd2 Cd 1.02336(2) 0.189471(19) -0.020351(15) 0.06810(18) Uani 1 1 d . . .
Cd3 Cd 0.70040(2) 0.32869(2) -0.039922(16) 0.07358(19) Uani 1 1 d . . .
Cd4 Cd 0.39675(2) 0.58652(2) 0.232733(18) 0.0855(2) Uani 1 1 d . . .
Cd5 Cd 0.38930(2) 0.39999(2) 0.453360(17) 0.0816(2) Uani 1 1 d . . .
Cd6 Cd 0.33418(2) 0.31989(2) 0.273625(16) 0.0744(2) Uani 1 1 d . . .
Cd7 Cd 0.70373(4) -0.08826(3) 0.430196(18) 0.1126(3) Uani 1 1 d . . .
Cd8 Cd 0.76228(3) -0.09518(3) 0.194523(19) 0.0963(2) Uani 1 1 d . . .
Cd9 Cd 1.01525(3) -0.13113(2) 0.300217(19) 0.0873(2) Uani 1 1 d . . .
Cd10 Cd 0.81222(3) 0.50571(3) 0.368588(18) 0.0937(2) Uani 1 1 d . . .
Cd11 Cd 0.88543(3) 0.21678(2) 0.502089(19) 0.0977(3) Uani 1 1 d . . .
Cd12 Cd 1.09775(3) 0.27235(3) 0.299633(19) 0.0918(2) Uani 1 1 d . . .
Cd13 Cd 0.68480(3) 0.56825(4) 0.195796(19) 0.1228(4) Uani 1 1 d . . .
Cd14 Cd 0.64023(3) 0.16314(3) 0.494174(18) 0.0949(2) Uani 1 1 d . . .
Cd15 Cd 0.56905(3) 0.17067(3) 0.129422(17) 0.1035(3) Uani 1 1 d . . .
Cd16 Cd 1.09858(3) 0.08681(2) 0.183488(19) 0.1014(3) Uani 1 1 d . . .
N11A N 0.78979(15) 0.4989(2) 0.02333(12) 0.081(2) Uani 1 1 d GU . .
C12A C 0.77956(19) 0.46758(16) 0.04473(14) 0.076(2) Uani 1 1 d GU . .
C13A C 0.7361(2) 0.4737(2) 0.05825(14) 0.097(3) Uani 1 1 d GU . .
H1A H 0.7291 0.4523 0.0729 0.117 Uiso 1 1 calc R . .
C14A C 0.70285(15) 0.5112(3) 0.05036(16) 0.121(4) Uani 1 1 d GU . .
H2A H 0.6731 0.5153 0.0596 0.145 Uiso 1 1 calc R . .
C15A C 0.71309(18) 0.54247(19) 0.02896(17) 0.114(3) Uani 1 1 d GU . .
H3A H 0.6904 0.5681 0.0236 0.137 Uiso 1 1 calc R . .
C16A C 0.7566(2) 0.53634(17) 0.01545(13) 0.090(3) Uani 1 1 d GU . .
H4A H 0.7636 0.5577 0.0008 0.108 Uiso 1 1 calc R . .
N21A N 0.88541(16) 0.39285(17) 0.05625(13) 0.082(2) Uani 1 1 d GU . .
N22A N 0.85708(19) 0.43072(15) 0.04157(11) 0.0703(18) Uani 1 1 d GU . .
C23A C 0.81336(16) 0.43328(18) 0.05348(15) 0.077(2) Uani 1 1 d GU . .
C24A C 0.8147(2) 0.3970(2) 0.07551(14) 0.093(3) Uani 1 1 d GU . .
H5A H 0.7901 0.3905 0.0871 0.111 Uiso 1 1 calc R . .
C25A C 0.8592(2) 0.37200(15) 0.07722(13) 0.088(3) Uani 1 1 d GU . .
H6A H 0.8696 0.3459 0.0901 0.105 Uiso 1 1 calc R . .
C26A C 0.9301(3) 0.3815(3) 0.0493(2) 0.076(2) Uani 1 1 d U . .
H7A H 0.9422 0.3640 0.0683 0.092 Uiso 1 1 calc R . .
H8B H 0.9366 0.4065 0.0447 0.092 Uiso 1 1 calc R . .
N31A N 0.99168(17) 0.16919(18) -0.04811(12) 0.0773(19) Uani 1 1 d GU . .
C32A C 0.96993(19) 0.19810(14) -0.07143(13) 0.065(2) Uani 1 1 d GU . .
C33A C 0.95036(19) 0.18699(18) -0.08918(12) 0.080(2) Uani 1 1 d GU . .
H9A H 0.9355 0.2067 -0.1051 0.096 Uiso 1 1 calc R . .
C34A C 0.9525(2) 0.1470(2) -0.08361(15) 0.091(3) Uani 1 1 d GU . .
H10A H 0.9392 0.1394 -0.0957 0.109 Uiso 1 1 calc R . .
C35A C 0.9743(2) 0.11805(15) -0.06028(17) 0.096(3) Uani 1 1 d GU . .
H11A H 0.9758 0.0907 -0.0565 0.115 Uiso 1 1 calc R . .
C36A C 0.99386(19) 0.12916(16) -0.04253(14) 0.087(3) Uani 1 1 d GU . .
H12A H 1.0087 0.1094 -0.0266 0.105 Uiso 1 1 calc R . .
N41A N 0.99351(18) 0.28405(15) -0.07170(13) 0.0711(18) Uani 1 1 d GU . .
N42A N 0.99580(17) 0.24326(14) -0.06001(11) 0.0665(17) Uani 1 1 d GU . .
C43A C 0.9715(2) 0.23516(15) -0.07687(14) 0.070(2) Uani 1 1 d GU . .
C44A C 0.9543(2) 0.27095(19) -0.09898(13) 0.077(2) Uani 1 1 d GU . .
H13A H 0.9367 0.2741 -0.1134 0.092 Uiso 1 1 calc R . .
C45A C 0.9678(2) 0.30116(14) -0.09578(13) 0.082(2) Uani 1 1 d GU . .
H14A H 0.9610 0.3281 -0.1077 0.099 Uiso 1 1 calc R . .
C46A C 1.0163(3) 0.3007(3) -0.0612(2) 0.071(2) Uani 1 1 d U . .
H15A H 1.0232 0.3213 -0.0789 0.085 Uiso 1 1 calc R . .
H16B H 1.0445 0.2784 -0.0572 0.085 Uiso 1 1 calc R . .
C51A C 0.95306(12) 0.35846(13) 0.02137(9) 0.066(2) Uani 1 1 d GU . .
C52A C 0.92944(11) 0.34857(14) 0.00612(11) 0.065(2) Uani 1 1 d GU . .
H17A H 0.8991 0.3548 0.0141 0.078 Uiso 1 1 calc R . .
C53A C 0.95028(14) 0.32964(14) -0.02078(11) 0.067(2) Uani 1 1 d GU . .
H18A H 0.9341 0.3229 -0.0312 0.081 Uiso 1 1 calc R . .
C54A C 0.99473(14) 0.32059(13) -0.03243(9) 0.066(2) Uani 1 1 d GU . .
C55A C 1.01834(11) 0.33048(9) -0.01718(8) 0.067(2) Uani 1 1 d GU . .
C56A C 0.99750(12) 0.34942(9) 0.00972(8) 0.067(2) Uani 1 1 d GU . .
C61A C 1.02111(15) 0.35931(14) 0.02497(10) 0.073(2) Uani 1 1 d GU . .
H19A H 1.0069 0.3722 0.0434 0.088 Uiso 1 1 calc R . .
C62A C 1.06556(15) 0.35026(15) 0.01332(13) 0.080(2) Uani 1 1 d GU . .
H20A H 1.0817 0.3570 0.0237 0.096 Uiso 1 1 calc R . .
C63A C 1.08639(12) 0.33133(15) -0.01358(13) 0.084(2) Uani 1 1 d GU . .
H21A H 1.1168 0.3251 -0.0215 0.101 Uiso 1 1 calc R . .
C64A C 1.06278(12) 0.32144(14) -0.02883(11) 0.074(2) Uani 1 1 d GU . .
H22A H 1.0770 0.3085 -0.0472 0.089 Uiso 1 1 calc R . .
N11B N 1.0387(2) 0.22034(16) 0.01126(13) 0.089(2) Uani 1 1 d GU . .
C12B C 1.00671(19) 0.23563(18) 0.03709(15) 0.081(2) Uani 1 1 d GU . .
C13B C 1.0156(2) 0.25278(18) 0.05772(13) 0.105(3) Uani 1 1 d GU . .
H23B H 0.9937 0.2632 0.0754 0.126 Uiso 1 1 calc R . .
C14B C 1.0564(3) 0.25463(18) 0.05251(15) 0.102(3) Uani 1 1 d GU . .
H24B H 1.0625 0.2663 0.0666 0.122 Uiso 1 1 calc R . .
C15B C 1.0884(2) 0.2393(2) 0.02668(18) 0.108(3) Uani 1 1 d GU . .
H25B H 1.1164 0.2406 0.0231 0.129 Uiso 1 1 calc R . .
C16B C 1.0796(2) 0.22220(18) 0.00606(14) 0.094(3) Uani 1 1 d GU . .
H26B H 1.1015 0.2117 -0.0116 0.113 Uiso 1 1 calc R . .
N21B N 0.9216(2) 0.2041(2) 0.03615(16) 0.101(2) Uani 1 1 d GU . .
N22B N 0.96274(19) 0.20753(17) 0.02323(12) 0.081(2) Uani 1 1 d GU . .
C23B C 0.9679(2) 0.2312(2) 0.04163(16) 0.082(2) Uani 1 1 d GU . .
C24B C 0.9299(3) 0.2424(2) 0.06592(14) 0.105(3) Uani 1 1 d GU . .
H27B H 0.9246 0.2583 0.0817 0.126 Uiso 1 1 calc R . .
C25B C 0.90131(19) 0.2256(2) 0.06253(15) 0.113(3) Uani 1 1 d GU . .
H28B H 0.8735 0.2283 0.0756 0.135 Uiso 1 1 calc R . .
C26B C 0.9066(4) 0.1829(3) 0.0229(3) 0.095(3) Uani 1 1 d U . .
H29C H 0.8872 0.1718 0.0401 0.115 Uiso 1 1 calc R . .
H30D H 0.9321 0.1592 0.0148 0.115 Uiso 1 1 calc R . .
N31B N 0.6802(2) 0.39796(14) -0.05437(15) 0.088(2) Uani 1 1 d GU . .
C32B C 0.71297(17) 0.41141(18) -0.07259(15) 0.088(2) Uani 1 1 d GU . .
C33B C 0.7035(2) 0.4532(2) -0.08235(16) 0.106(3) Uani 1 1 d GU . .
H31B H 0.7259 0.4624 -0.0948 0.128 Uiso 1 1 calc R . .
C34B C 0.6612(3) 0.48156(14) -0.07391(17) 0.114(3) Uani 1 1 d GU . .
H32B H 0.6547 0.5101 -0.0806 0.137 Uiso 1 1 calc R . .
C35B C 0.6284(2) 0.46812(19) -0.05569(18) 0.121(4) Uani 1 1 d GU . .
H33B H 0.5995 0.4875 -0.0499 0.145 Uiso 1 1 calc R . .
C36B C 0.63790(19) 0.4263(2) -0.04592(16) 0.114(3) Uani 1 1 d GU . .
H34B H 0.6155 0.4171 -0.0335 0.137 Uiso 1 1 calc R . .
N41B N 0.80385(19) 0.31727(16) -0.08728(14) 0.088(2) Uani 1 1 d GU . .
N42B N 0.76014(18) 0.34049(19) -0.07345(12) 0.079(2) Uani 1 1 d GU . .
C43B C 0.75314(18) 0.38277(17) -0.08242(14) 0.080(2) Uani 1 1 d GU . .
C44B C 0.7925(2) 0.38569(19) -0.10178(14) 0.083(2) Uani 1 1 d GU . .
H35B H 0.7971 0.4104 -0.1111 0.100 Uiso 1 1 calc R . .
C45B C 0.82387(16) 0.3452(2) -0.10479(14) 0.096(3) Uani 1 1 d GU . .
H36B H 0.8531 0.3381 -0.1165 0.115 Uiso 1 1 calc R . .
C46B C 0.8201(3) 0.2745(3) -0.0845(2) 0.087(3) Uani 1 1 d U . .
H37C H 0.8423 0.2661 -0.1039 0.105 Uiso 1 1 calc R . .
H38D H 0.7958 0.2664 -0.0837 0.105 Uiso 1 1 calc R . .
C51B C 0.88162(17) 0.20782(16) -0.00417(11) 0.091(3) Uani 1 1 d GU . .
C52B C 0.87243(17) 0.24965(16) -0.01316(13) 0.078(2) Uani 1 1 d GU . .
H39B H 0.8802 0.2634 -0.0017 0.093 Uiso 1 1 calc R . .
C53B C 0.85193(17) 0.27138(12) -0.03894(13) 0.075(2) Uani 1 1 d GU . .
H40B H 0.8457 0.3000 -0.0451 0.091 Uiso 1 1 calc R . .
C54B C 0.84062(16) 0.25127(14) -0.05573(11) 0.076(2) Uani 1 1 d GU . .
C55B C 0.84981(12) 0.20944(13) -0.04675(10) 0.087(2) Uani 1 1 d GU . .
C56B C 0.87031(12) 0.18772(12) -0.02097(10) 0.091(3) Uani 1 1 d GU . .
C61B C 0.87950(18) 0.14589(12) -0.01198(15) 0.108(3) Uani 1 1 d GU . .
H41B H 0.8935 0.1310 0.0056 0.130 Uiso 1 1 calc R . .
C62B C 0.8682(2) 0.12578(14) -0.02877(19) 0.127(4) Uani 1 1 d GU . .
H42B H 0.8745 0.0972 -0.0226 0.152 Uiso 1 1 calc R . .
C63B C 0.8477(2) 0.14750(19) -0.05455(18) 0.126(4) Uani 1 1 d GU . .
H43B H 0.8400 0.1338 -0.0660 0.151 Uiso 1 1 calc R . .
C64B C 0.83850(18) 0.18933(19) -0.06354(14) 0.111(3) Uani 1 1 d GU . .
H44B H 0.8245 0.2042 -0.0812 0.134 Uiso 1 1 calc R . .
N11C N 0.93506(12) 0.45795(15) -0.01919(11) 0.0635(17) Uani 1 1 d GU . .
C12C C 0.94648(15) 0.43934(16) -0.04583(12) 0.0609(19) Uani 1 1 d GU . .
C13C C 0.98993(17) 0.42437(16) -0.06147(10) 0.067(2) Uani 1 1 d GU . .
H45C H 0.9977 0.4116 -0.0797 0.080 Uiso 1 1 calc R . .
C14C C 1.02196(13) 0.42802(17) -0.05046(13) 0.069(2) Uani 1 1 d GU . .
H46C H 1.0517 0.4178 -0.0611 0.083 Uiso 1 1 calc R . .
C15C C 1.01054(15) 0.44663(17) -0.02382(13) 0.074(2) Uani 1 1 d GU . .
H47C H 1.0324 0.4491 -0.0163 0.089 Uiso 1 1 calc R . .
C16C C 0.96709(17) 0.46160(15) -0.00819(10) 0.063(2) Uani 1 1 d GU . .
H48C H 0.9593 0.4743 0.0100 0.075 Uiso 1 1 calc R . .
N21C N 0.84292(12) 0.45865(16) -0.06116(12) 0.0663(17) Uani 1 1 d GDU . .
N22C N 0.87045(16) 0.46145(14) -0.04395(10) 0.0629(16) Uani 1 1 d GU . .
C23C C 0.91453(13) 0.43793(17) -0.05682(12) 0.0571(18) Uani 1 1 d GU . .
C24C C 0.91425(15) 0.42059(16) -0.08199(12) 0.063(2) Uani 1 1 d GU . .
H49C H 0.9393 0.4034 -0.0948 0.076 Uiso 1 1 calc R . .
C25C C 0.86999(18) 0.43340(18) -0.08466(12) 0.076(2) Uani 1 1 d GU . .
H50C H 0.8602 0.4263 -0.0996 0.092 Uiso 1 1 calc R . .
C26C C 0.7987(2) 0.4806(3) -0.0560(2) 0.083(2) Uani 1 1 d DU . .
H51E H 0.7894 0.4905 -0.0769 0.100 Uiso 1 1 calc R . .
H52F H 0.7924 0.5050 -0.0469 0.100 Uiso 1 1 calc R . .
N31C N 0.72828(18) 0.26201(16) -0.01862(15) 0.088(2) Uani 1 1 d GU . .
C32C C 0.7427(2) 0.2529(2) 0.00983(15) 0.092(3) Uani 1 1 d GU . .
C33C C 0.7593(2) 0.2123(2) 0.02471(14) 0.114(4) Uani 1 1 d GU . .
H53C H 0.7691 0.2061 0.0442 0.137 Uiso 1 1 calc R . .
C34C C 0.7615(2) 0.18092(16) 0.01116(19) 0.124(4) Uani 1 1 d GU . .
H54C H 0.7729 0.1532 0.0213 0.149 Uiso 1 1 calc R . .
C35C C 0.7472(2) 0.19006(19) -0.0173(2) 0.123(4) Uani 1 1 d GU . .
H55C H 0.7487 0.1686 -0.0266 0.148 Uiso 1 1 calc R . .
C36C C 0.7305(2) 0.2306(2) -0.03218(14) 0.103(3) Uani 1 1 d GU . .
H56C H 0.7207 0.2369 -0.0516 0.124 Uiso 1 1 calc R . .
N41C N 0.7128(2) 0.3497(2) 0.03144(17) 0.106(2) Uani 1 1 d GU . .
N42C N 0.7159(2) 0.3245(2) 0.01055(13) 0.100(2) Uani 1 1 d GU . .
C43C C 0.7399(2) 0.2830(2) 0.02273(18) 0.098(3) Uani 1 1 d GU . .
C44C C 0.7516(2) 0.2827(3) 0.05115(17) 0.125(4) Uani 1 1 d GU . .
H57C H 0.7678 0.2590 0.0643 0.150 Uiso 1 1 calc R . .
C45C C 0.7349(3) 0.3239(3) 0.05653(14) 0.126(4) Uani 1 1 d GU . .
H58C H 0.7379 0.3327 0.0739 0.151 Uiso 1 1 calc R . .
C46C C 0.6912(4) 0.3932(4) 0.0241(3) 0.121(3) Uani 1 1 d U . .
H59E H 0.6768 0.4043 0.0444 0.146 Uiso 1 1 calc R . .
H60F H 0.6680 0.3993 0.0124 0.146 Uiso 1 1 calc R . .
C51C C 0.77010(13) 0.45719(16) -0.03373(11) 0.073(2) Uani 1 1 d GU . .
C52C C 0.78953(13) 0.41506(16) -0.02402(12) 0.073(2) Uani 1 1 d GU . .
H61C H 0.8201 0.4008 -0.0308 0.087 Uiso 1 1 calc R . .
C53C C 0.76421(17) 0.39376(14) -0.00444(13) 0.083(2) Uani 1 1 d GU . .
H62C H 0.7775 0.3650 0.0022 0.100 Uiso 1 1 calc R . .
C54C C 0.71947(17) 0.41457(15) 0.00543(13) 0.101(3) Uani 1 1 d GU . .
C55C C 0.70005(12) 0.45670(15) -0.00428(10) 0.101(3) Uani 1 1 d GU . .
C56C C 0.72536(13) 0.47800(13) -0.02386(9) 0.092(3) Uani 1 1 d GU . .
C61C C 0.70594(18) 0.52013(14) -0.03356(14) 0.110(3) Uani 1 1 d GU . .
H63C H 0.7232 0.5347 -0.0469 0.132 Uiso 1 1 calc R . .
C62C C 0.66120(19) 0.54095(15) -0.02369(17) 0.131(4) Uani 1 1 d GU . .
H64C H 0.6479 0.5697 -0.0303 0.157 Uiso 1 1 calc R . .
C63C C 0.63588(14) 0.5196(2) -0.00412(18) 0.146(4) Uani 1 1 d GU . .
H65C H 0.6053 0.5339 0.0026 0.175 Uiso 1 1 calc R . .
C64C C 0.65531(13) 0.4775(2) 0.00559(15) 0.128(4) Uani 1 1 d GU . .
H66C H 0.6380 0.4630 0.0190 0.154 Uiso 1 1 calc R . .
N11D N 0.3576(2) 0.57874(18) 0.20178(18) 0.102(2) Uani 1 1 d GU . .
C12D C 0.3219(2) 0.5685(2) 0.21808(14) 0.101(3) Uani 1 1 d GU . .
C13D C 0.2954(2) 0.5651(2) 0.2013(2) 0.117(3) Uani 1 1 d GU . .
H67D H 0.2710 0.5581 0.2124 0.141 Uiso 1 1 calc R . .
C14D C 0.3045(3) 0.5719(2) 0.1682(2) 0.143(4) Uani 1 1 d GU . .
H68D H 0.2863 0.5696 0.1567 0.171 Uiso 1 1 calc R . .
C15D C 0.3401(3) 0.5822(2) 0.15187(14) 0.144(4) Uani 1 1 d GU . .
H69D H 0.3463 0.5868 0.1292 0.173 Uiso 1 1 calc R . .
C16D C 0.3667(2) 0.5856(2) 0.16867(18) 0.115(3) Uani 1 1 d GU . .
H70D H 0.3911 0.5926 0.1575 0.137 Uiso 1 1 calc R . .
N21D N 0.3213(2) 0.5679(2) 0.29951(16) 0.100(2) Uani 1 1 d GU . .
N22D N 0.33882(18) 0.57298(18) 0.26636(17) 0.096(2) Uani 1 1 d GU . .
C23D C 0.3147(2) 0.5632(2) 0.25057(16) 0.091(2) Uani 1 1 d GU . .
C24D C 0.2822(2) 0.5521(2) 0.2740(2) 0.116(3) Uani 1 1 d GU . .
H71D H 0.2614 0.5441 0.2701 0.139 Uiso 1 1 calc R . .
C25D C 0.2863(2) 0.5550(2) 0.30422(18) 0.111(3) Uani 1 1 d GU . .
H72D H 0.2687 0.5493 0.3241 0.133 Uiso 1 1 calc R . .
C26D C 0.3371(4) 0.5785(3) 0.3199(3) 0.107(3) Uani 1 1 d U . .
H73G H 0.3122 0.5920 0.3363 0.128 Uiso 1 1 calc R . .
H74H H 0.3498 0.5989 0.3077 0.128 Uiso 1 1 calc R . .
N31D N 0.4102(2) 0.33352(16) 0.44663(18) 0.092(2) Uani 1 1 d GU . .
C32D C 0.4417(2) 0.3204(2) 0.41993(16) 0.107(3) Uani 1 1 d GU . .
C33D C 0.45663(19) 0.2800(3) 0.41509(16) 0.111(3) Uani 1 1 d GU . .
H75D H 0.4781 0.2710 0.3968 0.134 Uiso 1 1 calc R . .
C34D C 0.4402(2) 0.25276(17) 0.4370(2) 0.109(3) Uani 1 1 d GU . .
H76D H 0.4504 0.2252 0.4336 0.131 Uiso 1 1 calc R . .
C35D C 0.4087(2) 0.2659(2) 0.46366(18) 0.107(3) Uani 1 1 d GU . .
H77D H 0.3975 0.2473 0.4786 0.128 Uiso 1 1 calc R . .
C36D C 0.39377(18) 0.3063(2) 0.46849(14) 0.092(3) Uani 1 1 d GU . .
H78D H 0.3723 0.3153 0.4867 0.110 Uiso 1 1 calc R . .
N41D N 0.4725(3) 0.4059(2) 0.3850(2) 0.131(3) Uani 1 1 d GU . .
N42D N 0.44721(19) 0.3859(3) 0.40832(14) 0.106(3) Uani 1 1 d GU . .
C43D C 0.4597(3) 0.3463(2) 0.4008(2) 0.110(3) Uani 1 1 d GU . .
C44D C 0.4927(3) 0.3418(3) 0.3728(2) 0.153(5) Uani 1 1 d GU . .
H79D H 0.5070 0.3183 0.3624 0.184 Uiso 1 1 calc R . .
C45D C 0.5006(2) 0.3786(3) 0.36299(16) 0.150(5) Uani 1 1 d GU . .
H80D H 0.5211 0.3841 0.3449 0.180 Uiso 1 1 calc R . .
C46D C 0.4699(4) 0.4459(4) 0.3849(3) 0.135(4) Uani 1 1 d U . .
H81G H 0.4992 0.4470 0.3757 0.162 Uiso 1 1 calc R . .
H82H H 0.4620 0.4510 0.4072 0.162 Uiso 1 1 calc R . .
C51D C 0.37146(17) 0.54297(19) 0.33660(13) 0.100(3) Uani 1 1 d GU . .
C52D C 0.3820(2) 0.5024(2) 0.33421(13) 0.093(3) Uani 1 1 d GU . .
H83D H 0.3670 0.4963 0.3224 0.112 Uiso 1 1 calc R . .
C53D C 0.4147(2) 0.47080(18) 0.34905(15) 0.105(3) Uani 1 1 d GU . .
H84D H 0.4219 0.4431 0.3474 0.126 Uiso 1 1 calc R . .
C54D C 0.43674(19) 0.47977(17) 0.36627(15) 0.119(3) Uani 1 1 d GU . .
C55D C 0.42617(15) 0.52034(18) 0.36866(10) 0.123(3) Uani 1 1 d GU . .
C56D C 0.39353(15) 0.55193(17) 0.35382(10) 0.115(3) Uani 1 1 d GU . .
C61D C 0.3830(2) 0.59250(17) 0.35620(16) 0.134(4) Uani 1 1 d GU . .
H85D H 0.3606 0.6141 0.3461 0.160 Uiso 1 1 calc R . .
C62D C 0.4050(3) 0.6015(2) 0.37343(17) 0.150(4) Uani 1 1 d GU . .
H86D H 0.3978 0.6292 0.3751 0.180 Uiso 1 1 calc R . .
C63D C 0.4377(3) 0.5699(3) 0.38826(16) 0.157(4) Uani 1 1 d GU . .
H87D H 0.4527 0.5760 0.4000 0.188 Uiso 1 1 calc R . .
C64D C 0.4482(2) 0.5293(3) 0.38588(15) 0.150(4) Uani 1 1 d GU . .
H88D H 0.4705 0.5077 0.3960 0.180 Uiso 1 1 calc R . .
N11E N 0.3738(2) 0.46838(16) 0.44694(15) 0.095(2) Uani 1 1 d GU . .
C12E C 0.3424(2) 0.4949(2) 0.42883(15) 0.091(2) Uani 1 1 d GU . .
C13E C 0.3325(2) 0.5369(2) 0.42335(17) 0.113(3) Uani 1 1 d GU . .
H89E H 0.3111 0.5551 0.4110 0.136 Uiso 1 1 calc R . .
C14E C 0.3540(3) 0.55239(16) 0.43597(19) 0.124(3) Uani 1 1 d GU . .
H90E H 0.3473 0.5811 0.4322 0.148 Uiso 1 1 calc R . .
C15E C 0.3854(3) 0.5258(2) 0.45408(19) 0.127(3) Uani 1 1 d GU . .
H91E H 0.4001 0.5364 0.4627 0.152 Uiso 1 1 calc R . .
C16E C 0.3953(2) 0.4838(2) 0.45956(17) 0.116(3) Uani 1 1 d GU . .
H92E H 0.4167 0.4657 0.4719 0.139 Uiso 1 1 calc R . .
N21E N 0.3027(2) 0.42666(17) 0.41518(15) 0.086(2) Uani 1 1 d GU . .
N22E N 0.33040(18) 0.43595(18) 0.42785(13) 0.081(2) Uani 1 1 d GU . .
C23E C 0.3220(2) 0.47843(19) 0.41794(16) 0.085(2) Uani 1 1 d GU . .
C24E C 0.2891(2) 0.49540(17) 0.39915(17) 0.100(3) Uani 1 1 d GU . .
H93E H 0.2772 0.5233 0.3894 0.119 Uiso 1 1 calc R . .
C25E C 0.2772(2) 0.4634(2) 0.39744(16) 0.102(3) Uani 1 1 d GU . .
H94E H 0.2559 0.4661 0.3864 0.122 Uiso 1 1 calc R . .
C26E C 0.3003(3) 0.3885(3) 0.4224(2) 0.086(2) Uani 1 1 d U . .
H95I H 0.2697 0.3928 0.4230 0.103 Uiso 1 1 calc R . .
H96J H 0.3062 0.3764 0.4441 0.103 Uiso 1 1 calc R . .
N31E N 0.3743(2) 0.34036(19) 0.22728(12) 0.092(2) Uani 1 1 d GU . .
C32E C 0.4147(2) 0.33875(19) 0.22900(13) 0.087(2) Uani 1 1 d GU . .
C33E C 0.44028(19) 0.3524(2) 0.20207(17) 0.107(3) Uani 1 1 d GU . .
H97E H 0.4679 0.3513 0.2032 0.129 Uiso 1 1 calc R . .
C34E C 0.4255(3) 0.3677(2) 0.17343(13) 0.113(3) Uani 1 1 d GU . .
H98E H 0.4429 0.3770 0.1550 0.135 Uiso 1 1 calc R . .
C35E C 0.3851(3) 0.3693(2) 0.17171(12) 0.118(4) Uani 1 1 d GU . .
H99E H 0.3749 0.3797 0.1521 0.142 Uiso 1 1 calc R . .
C36E C 0.3595(2) 0.3556(2) 0.19864(16) 0.106(3) Uani 1 1 d GU . .
H100 H 0.3319 0.3567 0.1975 0.127 Uiso 1 1 calc R . .
N41E N 0.42863(19) 0.28711(18) 0.30767(11) 0.0804(19) Uani 1 1 d GU . .
N42E N 0.40378(15) 0.30619(18) 0.28311(14) 0.082(2) Uani 1 1 d GU . .
C43E C 0.4299(2) 0.3211(2) 0.25615(12) 0.080(2) Uani 1 1 d GU . .
C44E C 0.47082(19) 0.3112(2) 0.26405(15) 0.096(3) Uani 1 1 d GU . .
H101 H 0.4946 0.3175 0.2504 0.115 Uiso 1 1 calc R . .
C45E C 0.47006(17) 0.2902(2) 0.29589(16) 0.089(3) Uani 1 1 d GU . .
H102 H 0.4932 0.2800 0.3073 0.107 Uiso 1 1 calc R . .
C46E C 0.4123(3) 0.2694(3) 0.3369(2) 0.085(3) Uani 1 1 d U . .
H103 H 0.4370 0.2475 0.3464 0.102 Uiso 1 1 calc R . .
H104 H 0.3938 0.2565 0.3340 0.102 Uiso 1 1 calc R . .
C51E C 0.33007(15) 0.35717(12) 0.40071(11) 0.074(2) Uani 1 1 d GU . .
C52E C 0.35201(16) 0.36994(12) 0.37123(12) 0.071(2) Uani 1 1 d GU . .
H105 H 0.3482 0.3980 0.3650 0.085 Uiso 1 1 calc R . .
C53E C 0.37944(16) 0.34167(16) 0.35092(10) 0.072(2) Uani 1 1 d GU . .
H106 H 0.3944 0.3504 0.3308 0.087 Uiso 1 1 calc R . .
C54E C 0.38493(14) 0.30062(14) 0.36009(9) 0.071(2) Uani 1 1 d GU . .
C55E C 0.36300(11) 0.28784(11) 0.38957(9) 0.072(2) Uani 1 1 d GU . .
C56E C 0.33557(11) 0.31611(12) 0.40988(8) 0.079(2) Uani 1 1 d GU . .
C61E C 0.31364(15) 0.30333(17) 0.43935(9) 0.089(3) Uani 1 1 d GU . .
H107 H 0.2949 0.3227 0.4532 0.106 Uiso 1 1 calc R . .
C62E C 0.31914(18) 0.26228(18) 0.44852(10) 0.099(3) Uani 1 1 d GU . .
H108 H 0.3042 0.2536 0.4687 0.119 Uiso 1 1 calc R . .
C63E C 0.34657(19) 0.23401(14) 0.42822(13) 0.094(3) Uani 1 1 d GU . .
H109 H 0.3503 0.2060 0.4345 0.113 Uiso 1 1 calc R . .
C64E C 0.36850(16) 0.24679(11) 0.39874(12) 0.084(2) Uani 1 1 d GU . .
H110 H 0.3872 0.2275 0.3849 0.101 Uiso 1 1 calc R . .
N11F N 0.4360(2) 0.5838(3) 0.26759(15) 0.119(3) Uani 1 1 d GU . .
C12F C 0.4681(3) 0.5458(3) 0.27620(18) 0.120(3) Uani 1 1 d GU . .
C13F C 0.4952(2) 0.5423(3) 0.29583(19) 0.146(4) Uani 1 1 d GU . .
H111 H 0.5171 0.5164 0.3017 0.175 Uiso 1 1 calc R . .
C14F C 0.4901(3) 0.5768(4) 0.30686(17) 0.162(5) Uani 1 1 d GU . .
H112 H 0.5086 0.5744 0.3203 0.194 Uiso 1 1 calc R . .
C15F C 0.4580(3) 0.6148(3) 0.2983(2) 0.164(4) Uani 1 1 d GU . .
H113 H 0.4546 0.6383 0.3058 0.197 Uiso 1 1 calc R . .
C16F C 0.4310(2) 0.6183(2) 0.2786(2) 0.144(4) Uani 1 1 d GU . .
H114 H 0.4091 0.6442 0.2727 0.173 Uiso 1 1 calc R . .
N21F N 0.4645(3) 0.4812(3) 0.22917(17) 0.124(3) Uani 1 1 d GU . .
N22F N 0.45029(19) 0.5196(2) 0.23927(16) 0.105(3) Uani 1 1 d GU . .
C23F C 0.4739(3) 0.5139(3) 0.26295(17) 0.114(3) Uani 1 1 d GU . .
C24F C 0.5026(2) 0.4719(3) 0.26747(19) 0.147(5) Uani 1 1 d GU . .
H115 H 0.5223 0.4595 0.2819 0.176 Uiso 1 1 calc R . .
C25F C 0.4968(2) 0.4517(2) 0.2466(2) 0.151(5) Uani 1 1 d GU . .
H116 H 0.5119 0.4235 0.2446 0.181 Uiso 1 1 calc R . .
C26F C 0.4461(4) 0.4777(4) 0.2060(3) 0.124(4) Uani 1 1 d U . .
H117 H 0.4687 0.4562 0.1937 0.149 Uiso 1 1 calc R . .
H118 H 0.4381 0.5040 0.1912 0.149 Uiso 1 1 calc R . .
N31F N 0.30143(18) 0.30652(19) 0.32554(10) 0.0775(19) Uani 1 1 d GU . .
C32F C 0.2772(2) 0.33900(15) 0.34260(14) 0.081(2) Uani 1 1 d GU . .
C33F C 0.25584(18) 0.33193(19) 0.37383(14) 0.082(2) Uani 1 1 d GU . .
H119 H 0.2393 0.3541 0.3855 0.099 Uiso 1 1 calc R . .
C34F C 0.25876(19) 0.2924(2) 0.38800(10) 0.089(3) Uani 1 1 d GU . .
H120 H 0.2442 0.2875 0.4093 0.107 Uiso 1 1 calc R . .
C35F C 0.2830(2) 0.25990(17) 0.37094(14) 0.086(3) Uani 1 1 d GU . .
H121 H 0.2850 0.2329 0.3806 0.103 Uiso 1 1 calc R . .
C36F C 0.30435(18) 0.26697(16) 0.33971(13) 0.082(2) Uani 1 1 d GU . .
H122 H 0.3209 0.2448 0.3280 0.098 Uiso 1 1 calc R . .
N41F N 0.2840(2) 0.42420(17) 0.28321(13) 0.093(2) Uani 1 1 d GU . .
N42F N 0.29431(18) 0.38149(16) 0.29382(14) 0.0771(19) Uani 1 1 d GU . .
C43F C 0.2753(2) 0.37596(18) 0.32667(14) 0.080(2) Uani 1 1 d GU . .
C44F C 0.2532(2) 0.4153(2) 0.33636(13) 0.098(3) Uani 1 1 d GU . .
H123 H 0.2376 0.4206 0.3572 0.118 Uiso 1 1 calc R . .
C45F C 0.2586(2) 0.44506(15) 0.30950(18) 0.101(3) Uani 1 1 d GU . .
H124 H 0.2472 0.4739 0.3092 0.121 Uiso 1 1 calc R . .
C46F C 0.2923(4) 0.4402(3) 0.2516(2) 0.102(3) Uani 1 1 d U . .
H125 H 0.2668 0.4659 0.2473 0.122 Uiso 1 1 calc R . .
H126 H 0.2941 0.4206 0.2389 0.122 Uiso 1 1 calc R . .
C51F C 0.40704(19) 0.46741(19) 0.21829(14) 0.107(3) Uani 1 1 d GU . .
C52F C 0.3927(2) 0.45731(18) 0.25074(13) 0.103(3) Uani 1 1 d GU . .
H127 H 0.4085 0.4566 0.2656 0.124 Uiso 1 1 calc R . .
C53F C 0.3554(2) 0.44826(17) 0.26149(10) 0.096(3) Uani 1 1 d GU . .
H128 H 0.3456 0.4414 0.2837 0.115 Uiso 1 1 calc R . .
C54F C 0.3324(2) 0.44930(18) 0.23979(12) 0.100(3) Uani 1 1 d GU . .
C55F C 0.34672(18) 0.45940(13) 0.20734(11) 0.121(3) Uani 1 1 d GU . .
C56F C 0.38404(18) 0.46846(13) 0.19659(10) 0.121(3) Uani 1 1 d GU . .
C61F C 0.3984(3) 0.4786(2) 0.16415(11) 0.148(4) Uani 1 1 d GU . .
H129 H 0.4239 0.4847 0.1568 0.177 Uiso 1 1 calc R . .
C62F C 0.3754(3) 0.4796(2) 0.14245(10) 0.168(5) Uani 1 1 d GU . .
H130 H 0.3851 0.4865 0.1203 0.202 Uiso 1 1 calc R . .
C63F C 0.3380(3) 0.4705(2) 0.15319(14) 0.161(4) Uani 1 1 d GU . .
H131 H 0.3223 0.4713 0.1384 0.193 Uiso 1 1 calc R . .
C64F C 0.3237(2) 0.4604(2) 0.18564(15) 0.138(4) Uani 1 1 d GU . .
H132 H 0.2982 0.4543 0.1930 0.166 Uiso 1 1 calc R . .
N11G N 0.7503(2) -0.0630(2) 0.43746(18) 0.122(3) Uani 1 1 d GU . .
C12G C 0.7577(3) -0.0317(3) 0.41417(15) 0.115(3) Uani 1 1 d GU . .
C13G C 0.7855(3) -0.0148(2) 0.41706(18) 0.121(3) Uani 1 1 d GU . .
H133 H 0.7906 0.0066 0.4011 0.146 Uiso 1 1 calc R . .
C14G C 0.8058(3) -0.0291(3) 0.4432(2) 0.134(4) Uani 1 1 d GU . .
H134 H 0.8248 -0.0175 0.4452 0.161 Uiso 1 1 calc R . .
C15G C 0.7984(3) -0.0604(3) 0.46652(18) 0.144(4) Uani 1 1 d GU . .
H135 H 0.8123 -0.0702 0.4844 0.172 Uiso 1 1 calc R . .
C16G C 0.7706(3) -0.0773(2) 0.46363(17) 0.131(3) Uani 1 1 d GU . .
H136 H 0.7655 -0.0987 0.4795 0.157 Uiso 1 1 calc R . .
N21G N 0.6865(2) -0.0108(2) 0.36198(16) 0.104(2) Uani 1 1 d GU . .
N22G N 0.7062(2) -0.03318(18) 0.38888(14) 0.097(2) Uani 1 1 d GU . .
C23G C 0.7374(2) -0.0178(2) 0.38961(16) 0.099(3) Uani 1 1 d GU . .
C24G C 0.7370(3) 0.0140(2) 0.36317(19) 0.106(3) Uani 1 1 d GU . .
H137 H 0.7546 0.0297 0.3578 0.127 Uiso 1 1 calc R . .
C25G C 0.7056(3) 0.0183(2) 0.34609(15) 0.115(3) Uani 1 1 d GU . .
H138 H 0.6985 0.0374 0.3273 0.138 Uiso 1 1 calc R . .
C26G C 0.6547(4) -0.0199(3) 0.3542(2) 0.094(3) Uani 1 1 d U . .
H139 H 0.6348 0.0053 0.3429 0.113 Uiso 1 1 calc R . .
H140 H 0.6370 -0.0290 0.3740 0.113 Uiso 1 1 calc R . .
N31G N 0.83615(18) -0.12905(19) 0.17525(17) 0.090(2) Uani 1 1 d GU . .
C32G C 0.8594(2) -0.1601(2) 0.19690(13) 0.097(3) Uani 1 1 d GU . .
C33G C 0.9036(2) -0.18331(19) 0.18734(18) 0.107(3) Uani 1 1 d GU . .
H141 H 0.9195 -0.2045 0.2021 0.129 Uiso 1 1 calc R . .
C34G C 0.92458(18) -0.1754(2) 0.1561(2) 0.127(4) Uani 1 1 d GU . .
H142 H 0.9548 -0.1913 0.1496 0.152 Uiso 1 1 calc R . .
C35G C 0.9014(3) -0.1444(3) 0.13449(14) 0.121(4) Uani 1 1 d GU . .
H143 H 0.9157 -0.1390 0.1132 0.145 Uiso 1 1 calc R . .
C36G C 0.8571(3) -0.12118(19) 0.14405(15) 0.105(3) Uani 1 1 d GU . .
H144 H 0.8413 -0.0999 0.1293 0.126 Uiso 1 1 calc R . .
N41G N 0.7772(2) -0.1654(2) 0.26556(16) 0.112(3) Uani 1 1 d GU . .
N42G N 0.7921(3) -0.14828(17) 0.23419(15) 0.093(2) Uani 1 1 d GU . .
C43G C 0.8384(2) -0.1688(2) 0.22673(15) 0.100(3) Uani 1 1 d GU . .
C44G C 0.8520(2) -0.1986(2) 0.2535(2) 0.112(3) Uani 1 1 d GU . .
H145 H 0.8813 -0.2168 0.2551 0.135 Uiso 1 1 calc R . .
C45G C 0.8142(3) -0.1965(2) 0.27750(14) 0.109(3) Uani 1 1 d GU . .
H146 H 0.8138 -0.2130 0.2980 0.131 Uiso 1 1 calc R . .
C46G C 0.7317(4) -0.1518(4) 0.2778(3) 0.111(3) Uani 1 1 d U . .
H147 H 0.7255 -0.1757 0.2910 0.133 Uiso 1 1 calc R . .
H148 H 0.7166 -0.1427 0.2596 0.133 Uiso 1 1 calc R . .
C51G C 0.6758(2) -0.05325(15) 0.33332(12) 0.092(3) Uani 1 1 d GU . .
C52G C 0.7207(2) -0.07061(18) 0.32241(13) 0.091(3) Uani 1 1 d GU . .
H149 H 0.7395 -0.0607 0.3271 0.110 Uiso 1 1 calc R . .
C53G C 0.73830(17) -0.10241(18) 0.30466(13) 0.096(3) Uani 1 1 d GU . .
H150 H 0.7690 -0.1143 0.2972 0.115 Uiso 1 1 calc R . .
C54G C 0.71088(18) -0.11685(15) 0.29782(12) 0.100(3) Uani 1 1 d GU . .
C55G C 0.66590(17) -0.09950(12) 0.30873(9) 0.097(3) Uani 1 1 d GU . .
C56G C 0.64833(17) -0.06769(12) 0.32648(8) 0.090(2) Uani 1 1 d GU . .
C61G C 0.60335(17) -0.05034(16) 0.33739(12) 0.100(3) Uani 1 1 d GU . .
H151 H 0.5913 -0.0286 0.3495 0.120 Uiso 1 1 calc R . .
C62G C 0.57593(17) -0.0648(2) 0.33055(14) 0.109(3) Uani 1 1 d GU . .
H152 H 0.5452 -0.0529 0.3380 0.131 Uiso 1 1 calc R . .
C63G C 0.5935(2) -0.0966(2) 0.31281(14) 0.116(3) Uani 1 1 d GU . .
H153 H 0.5748 -0.1065 0.3081 0.139 Uiso 1 1 calc R . .
C64G C 0.6385(2) -0.11394(17) 0.30189(13) 0.103(3) Uani 1 1 d GU . .
H154 H 0.6505 -0.1357 0.2898 0.124 Uiso 1 1 calc R . .
N11H N 0.6941(2) -0.0571(2) 0.22216(16) 0.114(3) Uani 1 1 d GU . .
C12H C 0.6904(2) -0.0255(3) 0.23614(18) 0.116(3) Uani 1 1 d GU . .
C13H C 0.6499(3) -0.0016(2) 0.25222(17) 0.130(4) Uani 1 1 d GU . .
H155 H 0.6474 0.0200 0.2618 0.156 Uiso 1 1 calc R . .
C14H C 0.6131(2) -0.0094(3) 0.25433(17) 0.147(5) Uani 1 1 d GU . .
H156 H 0.5854 0.0069 0.2653 0.177 Uiso 1 1 calc R . .
C15H C 0.6167(2) -0.0410(3) 0.2403(2) 0.157(5) Uani 1 1 d GU . .
H157 H 0.5915 -0.0463 0.2418 0.188 Uiso 1 1 calc R . .
C16H C 0.6572(3) -0.0649(2) 0.22426(19) 0.136(4) Uani 1 1 d GU . .
H158 H 0.6597 -0.0865 0.2147 0.163 Uiso 1 1 calc R . .
N21H N 0.7987(2) -0.0256(2) 0.21040(17) 0.113(3) Uani 1 1 d GU . .
N22H N 0.7675(3) -0.04197(19) 0.21180(16) 0.107(3) Uani 1 1 d GU . .
C23H C 0.7276(2) -0.0196(3) 0.23096(18) 0.108(3) Uani 1 1 d GU . .
C24H C 0.7342(3) 0.0106(2) 0.24141(17) 0.125(4) Uani 1 1 d GU . .
H159 H 0.7129 0.0299 0.2546 0.150 Uiso 1 1 calc R . .
C25H C 0.7782(3) 0.0069(2) 0.2287(2) 0.130(4) Uani 1 1 d GU . .
H160 H 0.7915 0.0232 0.2319 0.156 Uiso 1 1 calc R . .
C26H C 0.8413(4) -0.0411(4) 0.1935(3) 0.118(3) Uani 1 1 d U . .
H161 H 0.8518 -0.0184 0.1858 0.141 Uiso 1 1 calc R . .
H162 H 0.8406 -0.0502 0.1745 0.141 Uiso 1 1 calc R . .
N31H N 1.0038(3) -0.1555(2) 0.35495(15) 0.120(3) Uani 1 1 d GU . .
C32H C 0.9814(3) -0.1817(3) 0.3660(2) 0.129(3) Uani 1 1 d GU . .
C33H C 0.9781(3) -0.2008(3) 0.3975(2) 0.152(4) Uani 1 1 d GU . .
H163 H 0.9627 -0.2187 0.4051 0.183 Uiso 1 1 calc R . .
C34H C 0.9972(3) -0.1937(3) 0.41811(15) 0.168(5) Uani 1 1 d GU . .
H164 H 0.9950 -0.2068 0.4397 0.202 Uiso 1 1 calc R . .
C35H C 1.0197(3) -0.1676(3) 0.40710(19) 0.159(5) Uani 1 1 d GU . .
H165 H 1.0328 -0.1628 0.4212 0.191 Uiso 1 1 calc R . .
C36H C 1.0230(3) -0.1485(2) 0.3755(2) 0.131(4) Uani 1 1 d GU . .
H166 H 1.0383 -0.1306 0.3680 0.157 Uiso 1 1 calc R . .
N41H N 0.9565(3) -0.1859(2) 0.29414(18) 0.133(3) Uani 1 1 d GU . .
N42H N 0.9752(2) -0.1727(2) 0.3119(2) 0.112(3) Uani 1 1 d GU . .
C43H C 0.9629(3) -0.1871(3) 0.34469(19) 0.127(3) Uani 1 1 d GU . .
C44H C 0.9366(3) -0.2092(3) 0.3471(2) 0.139(4) Uani 1 1 d GU . .
H167 H 0.9238 -0.2222 0.3663 0.167 Uiso 1 1 calc R . .
C45H C 0.9326(3) -0.2085(3) 0.3159(3) 0.135(4) Uani 1 1 d GU . .
H168 H 0.9168 -0.2209 0.3105 0.162 Uiso 1 1 calc R . .
C46H C 0.9686(4) -0.1794(4) 0.2597(3) 0.115(3) Uani 1 1 d U . .
H169 H 0.9740 -0.2046 0.2519 0.138 Uiso 1 1 calc R . .
H170 H 0.9963 -0.1749 0.2535 0.138 Uiso 1 1 calc R . .
C51H C 0.87415(18) -0.07605(18) 0.21092(16) 0.115(3) Uani 1 1 d GU . .
C52H C 0.86212(19) -0.0886(2) 0.24330(16) 0.113(3) Uani 1 1 d GU . .
H171 H 0.8335 -0.0745 0.2544 0.135 Uiso 1 1 calc R . .
C53H C 0.8919(2) -0.1220(2) 0.25944(12) 0.109(3) Uani 1 1 d GU . .
H172 H 0.8837 -0.1306 0.2816 0.130 Uiso 1 1 calc R . .
C54H C 0.9338(2) -0.14270(18) 0.24319(13) 0.107(3) Uani 1 1 d GU . .
C55H C 0.94580(17) -0.13012(16) 0.21081(13) 0.120(3) Uani 1 1 d GU . .
C56H C 0.91599(18) -0.09680(17) 0.19467(12) 0.117(3) Uani 1 1 d GU . .
C61H C 0.9280(2) -0.0842(2) 0.16229(12) 0.137(4) Uani 1 1 d GU . .
H173 H 0.9076 -0.0614 0.1513 0.164 Uiso 1 1 calc R . .
C62H C 0.9698(3) -0.1050(3) 0.14604(13) 0.161(5) Uani 1 1 d GU . .
H174 H 0.9781 -0.0964 0.1239 0.193 Uiso 1 1 calc R . .
C63H C 0.9997(2) -0.1383(3) 0.16217(17) 0.166(5) Uani 1 1 d GU . .
H175 H 1.0283 -0.1525 0.1511 0.199 Uiso 1 1 calc R . .
C64H C 0.98764(17) -0.1509(2) 0.19456(17) 0.144(4) Uani 1 1 d GU . .
H176 H 1.0080 -0.1736 0.2056 0.173 Uiso 1 1 calc R . .
N11I N 0.6630(3) -0.1104(2) 0.41105(15) 0.104(3) Uani 1 1 d GU . .
C12I C 0.6856(2) -0.1415(2) 0.39251(17) 0.106(3) Uani 1 1 d GU . .
C13I C 0.6628(3) -0.1579(2) 0.38215(16) 0.112(3) Uani 1 1 d GU . .
H177 H 0.6783 -0.1792 0.3695 0.134 Uiso 1 1 calc R . .
C14I C 0.6174(3) -0.1432(2) 0.39032(18) 0.118(3) Uani 1 1 d GU . .
H178 H 0.6018 -0.1544 0.3832 0.142 Uiso 1 1 calc R . .
C15I C 0.5947(2) -0.1121(2) 0.40886(18) 0.116(3) Uani 1 1 d GU . .
H179 H 0.5637 -0.1020 0.4144 0.139 Uiso 1 1 calc R . .
C16I C 0.6175(3) -0.09572(19) 0.41922(15) 0.111(3) Uani 1 1 d GU . .
H180 H 0.6021 -0.0745 0.4319 0.134 Uiso 1 1 calc R . .
N21I N 0.7981(3) -0.1652(3) 0.39387(19) 0.132(3) Uani 1 1 d GU . .
N22I N 0.7523(3) -0.1426(2) 0.40251(15) 0.112(3) Uani 1 1 d GU . .
C23I C 0.7304(2) -0.1556(3) 0.3872(2) 0.112(3) Uani 1 1 d GU . .
C24I C 0.7625(4) -0.1861(3) 0.36906(19) 0.130(4) Uani 1 1 d GU . .
H181 H 0.7570 -0.2001 0.3564 0.156 Uiso 1 1 calc R . .
C25I C 0.8044(3) -0.1921(2) 0.3732(2) 0.131(4) Uani 1 1 d GU . .
H182 H 0.8317 -0.2107 0.3638 0.158 Uiso 1 1 calc R . .
C26I C 0.8263(4) -0.1649(4) 0.4112(3) 0.131(3) Uani 1 1 d U . .
H183 H 0.8493 -0.1928 0.4145 0.157 Uiso 1 1 calc R . .
H184 H 0.8095 -0.1577 0.4325 0.157 Uiso 1 1 calc R . .
N31I N 1.0180(3) -0.1035(3) 0.24728(16) 0.124(3) Uani 1 1 d GU . .
C32I C 0.9834(3) -0.0669(3) 0.2399(2) 0.116(3) Uani 1 1 d GU . .
C33I C 0.9831(3) -0.0477(2) 0.2084(2) 0.146(4) Uani 1 1 d GU . .
H185 H 0.9595 -0.0227 0.2033 0.175 Uiso 1 1 calc R . .
C34I C 1.0174(4) -0.0651(3) 0.18434(16) 0.161(4) Uani 1 1 d GU . .
H186 H 1.0172 -0.0519 0.1628 0.193 Uiso 1 1 calc R . .
C35I C 1.0520(3) -0.1016(4) 0.1918(2) 0.175(5) Uani 1 1 d GU . .
H187 H 1.0754 -0.1135 0.1753 0.210 Uiso 1 1 calc R . .
C36I C 1.0522(3) -0.1208(3) 0.2232(2) 0.159(4) Uani 1 1 d GU . .
H188 H 1.0758 -0.1458 0.2283 0.191 Uiso 1 1 calc R . .
N41I N 0.9216(3) -0.0433(2) 0.31659(16) 0.120(3) Uani 1 1 d GU . .
N42I N 0.9568(2) -0.06847(16) 0.29581(19) 0.097(2) Uani 1 1 d GU . .
C43I C 0.9513(3) -0.0502(2) 0.26404(16) 0.106(3) Uani 1 1 d GU . .
C44I C 0.9127(3) -0.0137(2) 0.2652(2) 0.136(4) Uani 1 1 d GU . .
H189 H 0.9013 0.0046 0.2473 0.164 Uiso 1 1 calc R . .
C45I C 0.8944(2) -0.0094(2) 0.2977(3) 0.145(4) Uani 1 1 d GU . .
H190 H 0.8684 0.0123 0.3054 0.175 Uiso 1 1 calc R . .
C46I C 0.9168(5) -0.0527(4) 0.3500(3) 0.133(4) Uani 1 1 d U . .
H191 H 0.9009 -0.0268 0.3592 0.160 Uiso 1 1 calc R . .
H192 H 0.9461 -0.0661 0.3558 0.160 Uiso 1 1 calc R . .
C51I C 0.8484(2) -0.1336(2) 0.39406(16) 0.129(3) Uani 1 1 d GU . .
C52I C 0.8467(2) -0.1153(2) 0.36253(16) 0.112(3) Uani 1 1 d GU . .
H193 H 0.8306 -0.1207 0.3511 0.135 Uiso 1 1 calc R . .
C53I C 0.8684(2) -0.0890(2) 0.34776(14) 0.113(3) Uani 1 1 d GU . .
H194 H 0.8672 -0.0764 0.3262 0.135 Uiso 1 1 calc R . .
C54I C 0.8918(2) -0.08104(19) 0.36451(15) 0.123(3) Uani 1 1 d GU . .
C55I C 0.89352(16) -0.09940(16) 0.39605(15) 0.130(3) Uani 1 1 d GU . .
C56I C 0.87180(17) -0.12571(17) 0.41082(13) 0.138(3) Uani 1 1 d GU . .
C61I C 0.8735(3) -0.1441(2) 0.44235(14) 0.147(4) Uani 1 1 d GU . .
H195 H 0.8587 -0.1621 0.4524 0.177 Uiso 1 1 calc R . .
C62I C 0.8969(3) -0.1361(3) 0.45911(15) 0.161(4) Uani 1 1 d GU . .
H196 H 0.8981 -0.1487 0.4807 0.194 Uiso 1 1 calc R . .
C63I C 0.9187(3) -0.1098(3) 0.44434(19) 0.154(4) Uani 1 1 d GU . .
H197 H 0.9347 -0.1044 0.4558 0.185 Uiso 1 1 calc R . .
C64I C 0.9169(2) -0.0915(2) 0.4128(2) 0.149(4) Uani 1 1 d GU . .
H198 H 0.9318 -0.0735 0.4027 0.178 Uiso 1 1 calc R . .
N11J N 0.8426(2) 0.5001(3) 0.31600(13) 0.126(3) Uani 1 1 d GU . .
C12J C 0.8464(2) 0.4660(2) 0.30510(17) 0.103(3) Uani 1 1 d GU . .
C13J C 0.8647(2) 0.4612(2) 0.27343(19) 0.122(3) Uani 1 1 d GU . .
H199 H 0.8673 0.4379 0.2660 0.147 Uiso 1 1 calc R . .
C14J C 0.8791(2) 0.4905(3) 0.25267(13) 0.128(4) Uani 1 1 d GU . .
H200 H 0.8916 0.4873 0.2310 0.153 Uiso 1 1 calc R . .
C15J C 0.8752(2) 0.5246(3) 0.26357(18) 0.122(4) Uani 1 1 d GU . .
H201 H 0.8851 0.5447 0.2494 0.147 Uiso 1 1 calc R . .
C16J C 0.8570(2) 0.5294(2) 0.2952(2) 0.138(4) Uani 1 1 d GU . .
H202 H 0.8544 0.5527 0.3027 0.166 Uiso 1 1 calc R . .
N21J N 0.7907(2) 0.4174(2) 0.37094(14) 0.101(2) Uani 1 1 d GU . .
N22J N 0.8074(2) 0.44837(18) 0.35548(18) 0.098(2) Uani 1 1 d GU . .
C23J C 0.8294(2) 0.4401(2) 0.32420(16) 0.109(3) Uani 1 1 d GU . .
C24J C 0.8264(2) 0.4041(3) 0.32034(16) 0.108(3) Uani 1 1 d GU . .
H203 H 0.8383 0.3916 0.3017 0.129 Uiso 1 1 calc R . .
C25J C 0.8025(3) 0.3900(2) 0.3492(2) 0.120(3) Uani 1 1 d GU . .
H204 H 0.7955 0.3665 0.3533 0.144 Uiso 1 1 calc R . .
C26J C 0.7733(4) 0.4126(4) 0.4035(3) 0.116(3) Uani 1 1 d U . .
H205 H 0.7573 0.4407 0.4090 0.139 Uiso 1 1 calc R . .
H206 H 0.7508 0.4013 0.4062 0.139 Uiso 1 1 calc R . .
N31J N 0.9603(2) 0.1754(3) 0.49570(16) 0.111(3) Uani 1 1 d GU . .
C32J C 0.9890(3) 0.1956(2) 0.48621(18) 0.110(3) Uani 1 1 d GU . .
C33J C 1.0340(3) 0.1730(3) 0.48099(19) 0.129(4) Uani 1 1 d GU . .
H207 H 1.0536 0.1868 0.4745 0.155 Uiso 1 1 calc R . .
C34J C 1.0502(2) 0.1304(3) 0.4853(2) 0.140(4) Uani 1 1 d GU . .
H208 H 1.0810 0.1150 0.4817 0.168 Uiso 1 1 calc R . .
C35J C 1.0215(3) 0.1102(2) 0.4948(2) 0.152(5) Uani 1 1 d GU . .
H209 H 1.0326 0.0811 0.4977 0.183 Uiso 1 1 calc R . .
C36J C 0.9765(3) 0.1328(3) 0.49997(19) 0.127(4) Uani 1 1 d GU . .
H210 H 0.9569 0.1190 0.5065 0.153 Uiso 1 1 calc R . .
N41J N 0.9195(3) 0.2999(2) 0.48746(17) 0.131(3) Uani 1 1 d GU . .
N42J N 0.9263(3) 0.2580(3) 0.49064(15) 0.118(3) Uani 1 1 d GU . .
C43J C 0.9721(3) 0.2349(2) 0.48349(19) 0.118(3) Uani 1 1 d GU . .
C44J C 0.9937(2) 0.2626(3) 0.47590(19) 0.120(3) Uani 1 1 d GU . .
H211 H 1.0244 0.2555 0.4702 0.144 Uiso 1 1 calc R . .
C45J C 0.9612(3) 0.3027(2) 0.47835(18) 0.114(3) Uani 1 1 d GU . .
H212 H 0.9664 0.3272 0.4746 0.137 Uiso 1 1 calc R . .
C46J C 0.8773(5) 0.3265(4) 0.4960(3) 0.125(4) Uani 1 1 d U . .
H213 H 0.8782 0.3469 0.5065 0.150 Uiso 1 1 calc R . .
H214 H 0.8616 0.3107 0.5122 0.150 Uiso 1 1 calc R . .
C51J C 0.7974(2) 0.38968(19) 0.42707(13) 0.105(3) Uani 1 1 d GU . .
C52J C 0.8420(2) 0.3685(2) 0.41711(14) 0.102(3) Uani 1 1 d GU . .
H215 H 0.8541 0.3680 0.3951 0.122 Uiso 1 1 calc R . .
C53J C 0.86903(18) 0.34799(19) 0.43941(18) 0.107(3) Uani 1 1 d GU . .
H216 H 0.8995 0.3335 0.4326 0.128 Uiso 1 1 calc R . .
C54J C 0.85139(19) 0.34874(18) 0.47167(16) 0.111(3) Uani 1 1 d GU . .
C55J C 0.80676(19) 0.36995(15) 0.48163(12) 0.137(4) Uani 1 1 d GU . .
C56J C 0.77976(17) 0.39042(14) 0.45933(13) 0.103(3) Uani 1 1 d GU . .
C61J C 0.73513(18) 0.4116(2) 0.46929(18) 0.146(4) Uani 1 1 d GU . .
H217 H 0.7167 0.4256 0.4540 0.175 Uiso 1 1 calc R . .
C62J C 0.7175(2) 0.4124(2) 0.5015(2) 0.179(6) Uani 1 1 d GU . .
H218 H 0.6870 0.4269 0.5084 0.215 Uiso 1 1 calc R . .
C63J C 0.7445(3) 0.3919(3) 0.52384(15) 0.181(6) Uani 1 1 d GU . .
H219 H 0.7324 0.3924 0.5459 0.217 Uiso 1 1 calc R . .
C64J C 0.7891(3) 0.3707(2) 0.51389(12) 0.168(5) Uani 1 1 d GU . .
H220 H 0.8076 0.3567 0.5291 0.202 Uiso 1 1 calc R . .
N11K N 0.8161(2) 0.2611(2) 0.4986(2) 0.133(3) Uani 1 1 d GU . .
C12K C 0.8040(3) 0.2696(2) 0.46937(19) 0.124(3) Uani 1 1 d GU . .
C13K C 0.7611(3) 0.2947(3) 0.4660(2) 0.141(4) Uani 1 1 d GU . .
H221 H 0.7529 0.3005 0.4460 0.169 Uiso 1 1 calc R . .
C14K C 0.7303(2) 0.3113(2) 0.4918(3) 0.166(5) Uani 1 1 d GU . .
H222 H 0.7010 0.3285 0.4895 0.199 Uiso 1 1 calc R . .
C15K C 0.7424(3) 0.3028(3) 0.5211(2) 0.170(5) Uani 1 1 d GU . .
H223 H 0.7214 0.3142 0.5388 0.204 Uiso 1 1 calc R . .
C16K C 0.7853(3) 0.2777(3) 0.52451(19) 0.168(5) Uani 1 1 d GU . .
H224 H 0.7936 0.2719 0.5445 0.202 Uiso 1 1 calc R . .
N21K N 0.8995(2) 0.2059(2) 0.42151(19) 0.113(3) Uani 1 1 d GU . .
N22K N 0.8752(3) 0.2218(2) 0.45015(15) 0.108(3) Uani 1 1 d GU . .
C23K C 0.8340(3) 0.2521(2) 0.4441(2) 0.119(3) Uani 1 1 d GU . .
C24K C 0.8329(3) 0.2549(3) 0.4118(2) 0.129(3) Uani 1 1 d GU . .
H225 H 0.8093 0.2728 0.4013 0.154 Uiso 1 1 calc R . .
C25K C 0.8734(3) 0.2264(3) 0.39779(14) 0.135(4) Uani 1 1 d GU . .
H226 H 0.8816 0.2218 0.3763 0.162 Uiso 1 1 calc R . .
C26K C 0.9433(4) 0.1737(4) 0.4206(3) 0.125(3) Uani 1 1 d U . .
H227 H 0.9484 0.1551 0.4058 0.149 Uiso 1 1 calc R . .
H228 H 0.9460 0.1572 0.4421 0.149 Uiso 1 1 calc R . .
N31K N 1.08825(19) 0.34041(16) 0.28906(17) 0.092(2) Uani 1 1 d GU . .
C32K C 1.0735(2) 0.3608(2) 0.31511(14) 0.101(3) Uani 1 1 d GU . .
C33K C 1.0694(2) 0.4013(2) 0.31079(18) 0.104(3) Uani 1 1 d GU . .
H229 H 1.0593 0.4152 0.3286 0.124 Uiso 1 1 calc R . .
C34K C 1.0801(2) 0.42139(17) 0.2804(2) 0.114(3) Uani 1 1 d GU . .
H230 H 1.0773 0.4491 0.2775 0.137 Uiso 1 1 calc R . .
C35K C 1.0948(2) 0.4010(2) 0.25436(16) 0.110(3) Uani 1 1 d GU . .
H231 H 1.1021 0.4148 0.2336 0.132 Uiso 1 1 calc R . .
C36K C 1.0989(2) 0.3605(2) 0.25868(15) 0.105(3) Uani 1 1 d GU . .
H232 H 1.1090 0.3466 0.2409 0.127 Uiso 1 1 calc R . .
N41K N 1.0678(2) 0.2810(2) 0.38038(18) 0.106(2) Uani 1 1 d GU . .
N42K N 1.07573(18) 0.2970(2) 0.34745(15) 0.092(2) Uani 1 1 d GU . .
C43K C 1.0649(2) 0.3397(2) 0.34451(16) 0.096(3) Uani 1 1 d GU . .
C44K C 1.0503(2) 0.3502(2) 0.3756(2) 0.104(3) Uani 1 1 d GU . .
H233 H 1.0409 0.3769 0.3807 0.125 Uiso 1 1 calc R . .
C45K C 1.0521(2) 0.3139(3) 0.39778(13) 0.116(3) Uani 1 1 d GU . .
H234 H 1.0442 0.3120 0.4203 0.139 Uiso 1 1 calc R . .
C46K C 1.0792(4) 0.2378(4) 0.3910(3) 0.117(3) Uani 1 1 d U . .
H235 H 1.0910 0.2300 0.4107 0.140 Uiso 1 1 calc R . .
H236 H 1.1028 0.2228 0.3746 0.140 Uiso 1 1 calc R . .
C51K C 0.97760(19) 0.1939(2) 0.40920(14) 0.108(3) Uani 1 1 d GU . .
C52K C 0.96694(19) 0.2361(2) 0.40230(14) 0.102(3) Uani 1 1 d GU . .
H237 H 0.9374 0.2545 0.4017 0.122 Uiso 1 1 calc R . .
C53K C 0.9994(2) 0.25143(17) 0.39634(14) 0.098(3) Uani 1 1 d GU . .
H238 H 0.9921 0.2803 0.3916 0.118 Uiso 1 1 calc R . .
C54K C 1.0426(2) 0.2246(2) 0.39729(14) 0.108(3) Uani 1 1 d GU . .
C55K C 1.05323(18) 0.18241(19) 0.40419(10) 0.120(3) Uani 1 1 d GU . .
C56K C 1.0208(2) 0.16709(18) 0.41015(10) 0.123(3) Uani 1 1 d GU . .
C61K C 1.0314(3) 0.12493(18) 0.41705(16) 0.158(5) Uani 1 1 d GU . .
H239 H 1.0092 0.1145 0.4211 0.190 Uiso 1 1 calc R . .
C62K C 1.0746(3) 0.09807(18) 0.41799(17) 0.176(5) Uani 1 1 d GU . .
H240 H 1.0819 0.0693 0.4227 0.211 Uiso 1 1 calc R . .
C63K C 1.1070(3) 0.1134(2) 0.41203(18) 0.181(6) Uani 1 1 d GU . .
H241 H 1.1365 0.0950 0.4127 0.218 Uiso 1 1 calc R . .
C64K C 1.09638(18) 0.1556(3) 0.40513(16) 0.155(5) Uani 1 1 d GU . .
H242 H 1.1186 0.1660 0.4011 0.185 Uiso 1 1 calc R . .
N11L N 0.7868(2) 0.49507(18) 0.42235(11) 0.084(2) Uani 1 1 d GU . .
C12L C 0.81895(18) 0.47247(18) 0.44059(15) 0.078(2) Uani 1 1 d GU . .
C13L C 0.8073(2) 0.4648(2) 0.47357(15) 0.102(3) Uani 1 1 d GU . .
H243 H 0.8293 0.4493 0.4860 0.123 Uiso 1 1 calc R . .
C14L C 0.7634(3) 0.4797(2) 0.48832(11) 0.136(4) Uani 1 1 d GU . .
H244 H 0.7554 0.4745 0.5109 0.163 Uiso 1 1 calc R . .
C15L C 0.7312(2) 0.5023(2) 0.47009(17) 0.125(4) Uani 1 1 d GU . .
H245 H 0.7012 0.5125 0.4802 0.150 Uiso 1 1 calc R . .
C16L C 0.7429(2) 0.51001(18) 0.43710(16) 0.096(3) Uani 1 1 d GU . .
H246 H 0.7209 0.5255 0.4246 0.115 Uiso 1 1 calc R . .
N21L N 0.9190(2) 0.4544(2) 0.38326(13) 0.103(2) Uani 1 1 d GDU . .
N22L N 0.87262(19) 0.47032(18) 0.39247(14) 0.088(2) Uani 1 1 d GU . .
C23L C 0.86186(19) 0.4581(2) 0.42583(14) 0.083(2) Uani 1 1 d GU . .
C24L C 0.9016(3) 0.4346(2) 0.43725(13) 0.109(3) Uani 1 1 d GU . .
H247 H 0.9041 0.4226 0.4587 0.131 Uiso 1 1 calc R . .
C25L C 0.93689(18) 0.4323(2) 0.41094(18) 0.106(3) Uani 1 1 d GU . .
H248 H 0.9672 0.4185 0.4117 0.128 Uiso 1 1 calc R . .
C26L C 0.9380(4) 0.4677(4) 0.3531(2) 0.104(3) Uani 1 1 d DU . .
H249 H 0.9640 0.4719 0.3545 0.125 Uiso 1 1 calc R . .
H250 H 0.9169 0.4945 0.3447 0.125 Uiso 1 1 calc R . .
N31L N 1.0884(3) 0.2113(2) 0.31489(15) 0.105(2) Uani 1 1 d GU . .
C32L C 1.0474(2) 0.2126(2) 0.31520(17) 0.099(3) Uani 1 1 d GU . .
C33L C 1.0394(2) 0.1767(3) 0.32422(18) 0.117(3) Uani 1 1 d GU . .
H251 H 1.0114 0.1776 0.3244 0.140 Uiso 1 1 calc R . .
C34L C 1.0724(3) 0.1396(2) 0.33293(18) 0.122(3) Uani 1 1 d GU . .
H252 H 1.0670 0.1150 0.3391 0.146 Uiso 1 1 calc R . .
C35L C 1.1135(3) 0.13826(19) 0.33262(19) 0.131(4) Uani 1 1 d GU . .
H253 H 1.1360 0.1128 0.3386 0.157 Uiso 1 1 calc R . .
C36L C 1.1215(2) 0.1742(3) 0.32360(18) 0.115(3) Uani 1 1 d GU . .
H254 H 1.1495 0.1733 0.3234 0.139 Uiso 1 1 calc R . .
N41L N 0.9928(2) 0.31477(18) 0.27774(16) 0.104(2) Uani 1 1 d GU . .
N42L N 1.02891(18) 0.2832(2) 0.29047(15) 0.091(2) Uani 1 1 d GU . .
C43L C 1.0181(2) 0.24825(18) 0.30371(17) 0.099(3) Uani 1 1 d GU . .
C44L C 0.9752(3) 0.2582(3) 0.29916(19) 0.114(3) Uani 1 1 d GU . .
H255 H 0.9598 0.2404 0.3057 0.137 Uiso 1 1 calc R . .
C45L C 0.95962(18) 0.2993(3) 0.28311(19) 0.113(3) Uani 1 1 d GU . .
H256 H 0.9319 0.3139 0.2770 0.136 Uiso 1 1 calc R . .
C46L C 0.9921(4) 0.3541(3) 0.2647(3) 0.100(3) Uani 1 1 d U . .
H257 H 0.9730 0.3663 0.2487 0.120 Uiso 1 1 calc R . .
H258 H 1.0221 0.3514 0.2533 0.120 Uiso 1 1 calc R . .
C51L C 0.95183(16) 0.43797(19) 0.33034(10) 0.090(2) Uani 1 1 d GU . .
C52L C 0.94951(17) 0.3996(2) 0.34131(11) 0.089(3) Uani 1 1 d GU . .
H259 H 0.9394 0.3918 0.3633 0.107 Uiso 1 1 calc R . .
C53L C 0.96195(18) 0.37248(16) 0.32011(15) 0.092(3) Uani 1 1 d GU . .
H260 H 0.9604 0.3462 0.3276 0.110 Uiso 1 1 calc R . .
C54L C 0.97672(18) 0.38379(15) 0.28794(14) 0.091(2) Uani 1 1 d GU . .
C55L C 0.97904(13) 0.42220(14) 0.27697(10) 0.089(2) Uani 1 1 d GU . .
C56L C 0.96660(12) 0.44929(14) 0.29817(11) 0.098(3) Uani 1 1 d GU . .
C61L C 0.96892(19) 0.48769(15) 0.28721(15) 0.106(3) Uani 1 1 d GU . .
H261 H 0.9604 0.5062 0.3017 0.127 Uiso 1 1 calc R . .
C62L C 0.9837(2) 0.49900(17) 0.25504(16) 0.122(4) Uani 1 1 d GU . .
H262 H 0.9853 0.5252 0.2475 0.147 Uiso 1 1 calc R . .
C63L C 0.9961(2) 0.4719(2) 0.23384(12) 0.119(3) Uani 1 1 d GU . .
H263 H 1.0062 0.4796 0.2119 0.143 Uiso 1 1 calc R . .
C64L C 0.99381(19) 0.4335(2) 0.24480(10) 0.114(3) Uani 1 1 d GU . .
H264 H 1.0023 0.4150 0.2303 0.136 Uiso 1 1 calc R . .
N11M N 0.84988(17) 0.55182(12) -0.02904(11) 0.0641(17) Uani 1 1 d GU . .
C12M C 0.85136(18) 0.58064(16) -0.01457(10) 0.068(2) Uani 1 1 d GU . .
C13M C 0.84551(19) 0.62000(15) -0.03109(14) 0.078(2) Uani 1 1 d GU . .
H265 H 0.8465 0.6397 -0.0212 0.094 Uiso 1 1 calc R . .
C14M C 0.8382(2) 0.63054(13) -0.06207(14) 0.089(3) Uani 1 1 d GU . .
H266 H 0.8342 0.6574 -0.0734 0.107 Uiso 1 1 calc R . .
C15M C 0.8367(2) 0.60171(17) -0.07654(10) 0.088(3) Uani 1 1 d GU . .
H267 H 0.8317 0.6089 -0.0977 0.105 Uiso 1 1 calc R . .
C16M C 0.84253(19) 0.56235(15) -0.06003(12) 0.078(2) Uani 1 1 d GU . .
H268 H 0.8415 0.5427 -0.0699 0.094 Uiso 1 1 calc R . .
N21M N 0.87839(18) 0.52243(14) 0.06037(11) 0.0753(18) Uani 1 1 d GU . .
N22M N 0.86974(17) 0.52720(15) 0.02975(12) 0.0736(18) Uani 1 1 d GU . .
C23M C 0.86109(19) 0.56868(16) 0.01511(10) 0.066(2) Uani 1 1 d GU . .
C24M C 0.8644(2) 0.58955(13) 0.03669(14) 0.073(2) Uani 1 1 d GU . .
H269 H 0.8602 0.6177 0.0330 0.088 Uiso 1 1 calc R . .
C25M C 0.8751(2) 0.56096(18) 0.06465(11) 0.081(2) Uani 1 1 d GU . .
H270 H 0.8793 0.5666 0.0830 0.097 Uiso 1 1 calc R . .
C26M C 0.8834(3) 0.4873(3) 0.0820(2) 0.076(2) Uani 1 1 d U . .
H271 H 0.9005 0.4862 0.0971 0.091 Uiso 1 1 calc R . .
H272 H 0.9011 0.4635 0.0705 0.091 Uiso 1 1 calc R . .
N31M N 0.62534(19) 0.6170(2) 0.17452(15) 0.118(3) Uani 1 1 d GU . .
C32M C 0.6135(2) 0.6052(2) 0.15214(16) 0.103(3) Uani 1 1 d GU . .
C33M C 0.5805(2) 0.6336(3) 0.13595(15) 0.119(4) Uani 1 1 d GU . .
H273 H 0.5724 0.6256 0.1207 0.143 Uiso 1 1 calc R . .
C34M C 0.5595(2) 0.6738(2) 0.14214(18) 0.128(4) Uani 1 1 d GU . .
H274 H 0.5370 0.6932 0.1311 0.153 Uiso 1 1 calc R . .
C35M C 0.5714(3) 0.68557(19) 0.16452(19) 0.131(4) Uani 1 1 d GU . .
H275 H 0.5570 0.7130 0.1688 0.158 Uiso 1 1 calc R . .
C36M C 0.6043(2) 0.6572(3) 0.18071(15) 0.117(4) Uani 1 1 d GU . .
H276 H 0.6124 0.6653 0.1960 0.140 Uiso 1 1 calc R . .
N41M N 0.68709(19) 0.4992(2) 0.15216(16) 0.112(3) Uani 1 1 d GU . .
N42M N 0.6706(2) 0.5381(2) 0.16200(14) 0.107(3) Uani 1 1 d GU . .
C43M C 0.6346(2) 0.56479(19) 0.14703(18) 0.106(3) Uani 1 1 d GU . .
C44M C 0.6288(2) 0.5424(3) 0.12793(16) 0.111(3) Uani 1 1 d GU . .
H277 H 0.6070 0.5527 0.1153 0.134 Uiso 1 1 calc R . .
C45M C 0.6612(3) 0.5018(2) 0.13110(16) 0.112(3) Uani 1 1 d GU . .
H278 H 0.6650 0.4803 0.1209 0.134 Uiso 1 1 calc R . .
C46M C 0.7256(3) 0.4684(4) 0.1591(3) 0.114(3) Uani 1 1 d U . .
H279 H 0.7259 0.4419 0.1571 0.136 Uiso 1 1 calc R . .
H280 H 0.7263 0.4670 0.1816 0.136 Uiso 1 1 calc R . .
C51M C 0.84250(15) 0.48190(14) 0.10086(10) 0.080(2) Uani 1 1 d GU . .
C52M C 0.80187(18) 0.51285(13) 0.09727(11) 0.078(2) Uani 1 1 d GU . .
H281 H 0.8001 0.5369 0.0820 0.094 Uiso 1 1 calc R . .
C53M C 0.76383(15) 0.50860(14) 0.11601(12) 0.093(3) Uani 1 1 d GU . .
H282 H 0.7361 0.5297 0.1136 0.112 Uiso 1 1 calc R . .
C54M C 0.76643(12) 0.47340(16) 0.13833(12) 0.088(2) Uani 1 1 d GU . .
C55M C 0.80706(13) 0.44246(13) 0.14191(9) 0.098(3) Uani 1 1 d GU . .
C56M C 0.84510(12) 0.44671(13) 0.12318(8) 0.089(2) Uani 1 1 d GU . .
C61M C 0.88574(13) 0.41576(16) 0.12677(12) 0.093(3) Uani 1 1 d GU . .
H283 H 0.9117 0.4187 0.1140 0.112 Uiso 1 1 calc R . .
C62M C 0.88834(18) 0.38057(15) 0.14909(14) 0.116(3) Uani 1 1 d GU . .
H284 H 0.9161 0.3594 0.1515 0.139 Uiso 1 1 calc R . .
C63M C 0.8503(2) 0.37632(14) 0.16782(13) 0.123(4) Uani 1 1 d GU . .
H285 H 0.8521 0.3523 0.1831 0.148 Uiso 1 1 calc R . .
C64M C 0.80966(18) 0.40726(16) 0.16423(11) 0.117(3) Uani 1 1 d GU . .
H286 H 0.7837 0.4044 0.1770 0.141 Uiso 1 1 calc R . .
N11N N 0.3566(2) 0.65705(15) 0.23302(18) 0.102(2) Uani 1 1 d GU . .
C12N C 0.3742(2) 0.6826(2) 0.21002(16) 0.104(3) Uani 1 1 d GU . .
C13N C 0.3542(3) 0.7250(2) 0.20914(19) 0.133(4) Uani 1 1 d GU . .
H287 H 0.3663 0.7425 0.1934 0.160 Uiso 1 1 calc R . .
C14N C 0.3166(3) 0.74171(16) 0.2313(2) 0.151(4) Uani 1 1 d GU . .
H288 H 0.3029 0.7706 0.2307 0.181 Uiso 1 1 calc R . .
C15N C 0.2990(2) 0.7161(2) 0.2543(2) 0.154(5) Uani 1 1 d GU . .
H289 H 0.2733 0.7276 0.2694 0.185 Uiso 1 1 calc R . .
C16N C 0.3190(2) 0.6738(2) 0.25514(17) 0.122(3) Uani 1 1 d GU . .
H290 H 0.3069 0.6563 0.2709 0.146 Uiso 1 1 calc R . .
N21N N 0.4654(2) 0.6121(2) 0.16501(16) 0.107(3) Uani 1 1 d GU . .
N22N N 0.4297(2) 0.6228(2) 0.19094(13) 0.100(2) Uani 1 1 d GU . .
C23N C 0.4108(2) 0.6663(2) 0.18822(17) 0.106(3) Uani 1 1 d GU . .
C24N C 0.4349(3) 0.68245(19) 0.16060(19) 0.113(3) Uani 1 1 d GU . .
H291 H 0.4295 0.7107 0.1530 0.136 Uiso 1 1 calc R . .
C25N C 0.4686(2) 0.6489(3) 0.14625(14) 0.123(4) Uani 1 1 d GU . .
H292 H 0.4897 0.6508 0.1274 0.148 Uiso 1 1 calc R . .
C26N C 0.4945(4) 0.5710(4) 0.1629(3) 0.115(3) Uani 1 1 d U . .
H293 H 0.5104 0.5697 0.1406 0.138 Uiso 1 1 calc R . .
H294 H 0.4769 0.5541 0.1677 0.138 Uiso 1 1 calc R . .
N31N N 0.6769(3) 0.6106(3) 0.23101(18) 0.168(5) Uani 1 1 d GU . .
C32N C 0.6521(3) 0.6046(3) 0.2611(2) 0.177(5) Uani 1 1 d GU . .
C33N C 0.6428(3) 0.6299(4) 0.28300(15) 0.211(6) Uani 1 1 d GU . .
H295 H 0.6258 0.6258 0.3036 0.253 Uiso 1 1 calc R . .
C34N C 0.6583(3) 0.6613(3) 0.2748(2) 0.212(6) Uani 1 1 d GU . .
H296 H 0.6519 0.6786 0.2897 0.255 Uiso 1 1 calc R . .
C35N C 0.6831(3) 0.6673(3) 0.2447(3) 0.201(6) Uani 1 1 d GU . .
H297 H 0.6937 0.6888 0.2391 0.241 Uiso 1 1 calc R . .
C36N C 0.6925(3) 0.6420(3) 0.22279(17) 0.187(6) Uani 1 1 d GU . .
H298 H 0.7094 0.6461 0.2022 0.224 Uiso 1 1 calc R . .
N41N N 0.6263(2) 0.5207(3) 0.2582(2) 0.200(5) Uani 1 1 d GDU . .
N42N N 0.6449(2) 0.5505(4) 0.24420(16) 0.184(4) Uani 1 1 d GDU . .
C43N C 0.6378(3) 0.5738(3) 0.2679(3) 0.198(5) Uani 1 1 d GDU . .
C44N C 0.6148(3) 0.5583(4) 0.29657(19) 0.208(6) Uani 1 1 d GDU . .
H299 H 0.6057 0.5681 0.3163 0.250 Uiso 1 1 calc R . .
C45N C 0.6077(2) 0.5255(4) 0.2906(2) 0.212(6) Uani 1 1 d GDU . .
H300 H 0.5930 0.5095 0.3056 0.255 Uiso 1 1 calc R . .
C46N C 0.6273(2) 0.4925(4) 0.2413(2) 0.194(5) Uani 1 1 d DU . .
H301 H 0.6218 0.4690 0.2561 0.233 Uiso 1 1 calc R . .
H302 H 0.6561 0.4819 0.2270 0.233 Uiso 1 1 calc R . .
C51N C 0.52746(15) 0.5519(2) 0.18404(13) 0.125(3) Uani 1 1 d GDU . .
C52N C 0.53131(18) 0.5755(2) 0.20228(15) 0.128(4) Uani 1 1 d GDU . .
H303 H 0.5123 0.6037 0.2018 0.154 Uiso 1 1 calc R . .
C53N C 0.5629(2) 0.5580(2) 0.22123(14) 0.156(4) Uani 1 1 d GDU . .
H304 H 0.5656 0.5741 0.2337 0.187 Uiso 1 1 calc R . .
C54N C 0.59068(16) 0.5168(3) 0.22193(13) 0.174(5) Uani 1 1 d GDU . .
C55N C 0.58683(12) 0.4931(2) 0.20369(12) 0.170(5) Uani 1 1 d GU . .
C56N C 0.55522(14) 0.5107(2) 0.18474(12) 0.160(5) Uani 1 1 d GU . .
C61N C 0.5514(2) 0.4870(2) 0.16650(15) 0.173(5) Uani 1 1 d GU . .
H305 H 0.5298 0.4990 0.1536 0.207 Uiso 1 1 calc R . .
C62N C 0.5791(3) 0.4458(2) 0.16721(19) 0.192(6) Uani 1 1 d GU . .
H306 H 0.5765 0.4297 0.1547 0.230 Uiso 1 1 calc R . .
C63N C 0.6107(2) 0.4283(2) 0.1862(2) 0.212(7) Uani 1 1 d GU . .
H307 H 0.6297 0.4001 0.1866 0.255 Uiso 1 1 calc R . .
C64N C 0.61458(17) 0.4519(2) 0.20440(18) 0.198(6) Uani 1 1 d GU . .
H308 H 0.6362 0.4399 0.2173 0.238 Uiso 1 1 calc R . .
N11O N 0.8170(4) 0.5674(2) 0.3674(2) 0.162(4) Uani 1 1 d GU . .
C12O C 0.7811(3) 0.6016(3) 0.3585(2) 0.140(4) Uani 1 1 d GU . .
C13O C 0.7812(4) 0.6407(3) 0.3536(2) 0.183(5) Uani 1 1 d GU . .
H309 H 0.7566 0.6640 0.3475 0.220 Uiso 1 1 calc R . .
C14O C 0.8172(5) 0.6457(3) 0.3574(3) 0.197(5) Uani 1 1 d GU . .
H310 H 0.8173 0.6724 0.3540 0.236 Uiso 1 1 calc R . .
C15O C 0.8532(4) 0.6115(4) 0.3663(3) 0.200(5) Uani 1 1 d GU . .
H311 H 0.8778 0.6149 0.3689 0.240 Uiso 1 1 calc R . .
C16O C 0.8531(3) 0.5724(3) 0.3712(2) 0.166(4) Uani 1 1 d GU . .
H312 H 0.8776 0.5490 0.3773 0.199 Uiso 1 1 calc R . .
N21O N 0.7041(3) 0.5637(2) 0.35908(15) 0.113(3) Uani 1 1 d GU . .
N22O N 0.7467(2) 0.5583(2) 0.36101(15) 0.115(3) Uani 1 1 d GU . .
C23O C 0.7477(3) 0.5978(3) 0.35674(17) 0.117(3) Uani 1 1 d GU . .
C24O C 0.7057(3) 0.62760(17) 0.35218(18) 0.130(4) Uani 1 1 d GU . .
H313 H 0.6971 0.6566 0.3488 0.156 Uiso 1 1 calc R . .
C25O C 0.6787(2) 0.6065(3) 0.35362(18) 0.137(4) Uani 1 1 d GU . .
H314 H 0.6489 0.6189 0.3513 0.164 Uiso 1 1 calc R . .
C26O C 0.6954(4) 0.5282(4) 0.3591(3) 0.114(3) Uani 1 1 d U . .
H315 H 0.6634 0.5355 0.3649 0.137 Uiso 1 1 calc R . .
H316 H 0.7089 0.5059 0.3758 0.137 Uiso 1 1 calc R . .
N31O N 0.7327(2) 0.5943(2) 0.15678(13) 0.110(3) Uani 1 1 d GU . .
C32O C 0.7771(2) 0.57221(19) 0.15715(14) 0.099(3) Uani 1 1 d GU . .
C33O C 0.80774(17) 0.5875(2) 0.13746(16) 0.110(3) Uani 1 1 d GU . .
H317 H 0.8381 0.5724 0.1377 0.132 Uiso 1 1 calc R . .
C34O C 0.7940(2) 0.6250(2) 0.11739(15) 0.110(3) Uani 1 1 d GU . .
H318 H 0.8150 0.6354 0.1039 0.132 Uiso 1 1 calc R . .
C35O C 0.7497(3) 0.64704(19) 0.11702(15) 0.120(4) Uani 1 1 d GU . .
H319 H 0.7403 0.6726 0.1033 0.144 Uiso 1 1 calc R . .
C36O C 0.71904(18) 0.6317(2) 0.13671(16) 0.118(3) Uani 1 1 d GU . .
H320 H 0.6887 0.6468 0.1365 0.142 Uiso 1 1 calc R . .
N41O N 0.7777(2) 0.4839(2) 0.21631(13) 0.107(3) Uani 1 1 d GU . .
N42O N 0.75606(16) 0.5234(2) 0.19962(14) 0.102(2) Uani 1 1 d GU . .
C43O C 0.7885(2) 0.53669(19) 0.17835(14) 0.100(3) Uani 1 1 d GU . .
C44O C 0.83023(18) 0.5054(2) 0.18189(15) 0.095(3) Uani 1 1 d GU . .
H321 H 0.8578 0.5061 0.1706 0.115 Uiso 1 1 calc R . .
C45O C 0.8235(2) 0.47273(19) 0.20535(16) 0.101(3) Uani 1 1 d GU . .
H322 H 0.8458 0.4478 0.2125 0.121 Uiso 1 1 calc R . .
C46O C 0.7553(4) 0.4633(4) 0.2411(2) 0.117(3) Uani 1 1 d U . .
H323 H 0.7747 0.4339 0.2451 0.140 Uiso 1 1 calc R . .
H324 H 0.7293 0.4651 0.2346 0.140 Uiso 1 1 calc R . .
C51O C 0.71203(18) 0.51280(18) 0.32845(12) 0.099(3) Uani 1 1 d GU . .
C52O C 0.73338(18) 0.53120(17) 0.30160(14) 0.116(3) Uani 1 1 d GU . .
H325 H 0.7382 0.5546 0.3026 0.139 Uiso 1 1 calc R . .
C53O C 0.74774(17) 0.51538(19) 0.27328(12) 0.098(3) Uani 1 1 d GU . .
H326 H 0.7623 0.5280 0.2549 0.118 Uiso 1 1 calc R . .
C54O C 0.74075(18) 0.4812(2) 0.27181(10) 0.109(3) Uani 1 1 d GU . .
C55O C 0.71940(14) 0.46277(16) 0.29866(10) 0.118(3) Uani 1 1 d GU . .
C56O C 0.70504(13) 0.47858(17) 0.32698(9) 0.124(3) Uani 1 1 d GU . .
C61O C 0.6837(2) 0.4602(2) 0.35383(11) 0.142(4) Uani 1 1 d GU . .
H327 H 0.6739 0.4710 0.3732 0.170 Uiso 1 1 calc R . .
C62O C 0.6767(2) 0.4260(2) 0.35235(16) 0.165(4) Uani 1 1 d GU . .
H328 H 0.6621 0.4134 0.3707 0.198 Uiso 1 1 calc R . .
C63O C 0.6911(2) 0.4102(2) 0.32403(19) 0.162(4) Uani 1 1 d GU . .
H329 H 0.6863 0.3868 0.3230 0.195 Uiso 1 1 calc R . .
C64O C 0.7124(2) 0.42855(19) 0.29718(15) 0.144(4) Uani 1 1 d GU . .
H330 H 0.7222 0.4177 0.2778 0.173 Uiso 1 1 calc R . .
N11P N 0.3420(2) 0.3943(2) 0.50250(12) 0.094(2) Uani 1 1 d GU . .
C12P C 0.36103(18) 0.3807(2) 0.52927(16) 0.094(3) Uani 1 1 d GU . .
C13P C 0.3365(3) 0.3732(2) 0.55919(12) 0.115(3) Uani 1 1 d GU . .
H331 H 0.3495 0.3639 0.5775 0.138 Uiso 1 1 calc R . .
C14P C 0.2930(3) 0.3793(2) 0.56235(13) 0.125(4) Uani 1 1 d GU . .
H332 H 0.2762 0.3741 0.5828 0.150 Uiso 1 1 calc R . .
C15P C 0.27393(18) 0.3929(2) 0.53558(18) 0.120(3) Uani 1 1 d GU . .
H333 H 0.2442 0.3971 0.5377 0.144 Uiso 1 1 calc R . .
C16P C 0.2984(2) 0.4004(2) 0.50566(14) 0.104(3) Uani 1 1 d GU . .
H334 H 0.2854 0.4097 0.4874 0.125 Uiso 1 1 calc R . .
N21P N 0.46933(19) 0.3754(2) 0.49652(14) 0.101(2) Uani 1 1 d GU . .
N22P N 0.4268(2) 0.38073(19) 0.49426(13) 0.089(2) Uani 1 1 d GU . .
C23P C 0.40304(18) 0.3745(2) 0.52564(16) 0.091(2) Uani 1 1 d GU . .
C24P C 0.4308(3) 0.3654(2) 0.54728(12) 0.107(3) Uani 1 1 d GU . .
H335 H 0.4233 0.3599 0.5698 0.129 Uiso 1 1 calc R . .
C25P C 0.4718(2) 0.3659(2) 0.52928(17) 0.107(3) Uani 1 1 d GU . .
H336 H 0.4965 0.3608 0.5377 0.128 Uiso 1 1 calc R . .
C26P C 0.5030(4) 0.3731(4) 0.4695(3) 0.114(3) Uani 1 1 d U . .
H337 H 0.5256 0.3789 0.4750 0.137 Uiso 1 1 calc R . .
H338 H 0.4906 0.3956 0.4525 0.137 Uiso 1 1 calc R . .
N31P N 0.6116(3) 0.1141(2) 0.51652(19) 0.130(3) Uani 1 1 d GU . .
C32P C 0.5826(3) 0.1135(3) 0.50042(17) 0.132(3) Uani 1 1 d GU . .
C33P C 0.5619(3) 0.0860(3) 0.5125(2) 0.158(4) Uani 1 1 d GU . .
H339 H 0.5421 0.0856 0.5015 0.189 Uiso 1 1 calc R . .
C34P C 0.5702(3) 0.0591(3) 0.5407(2) 0.160(4) Uani 1 1 d GU . .
H340 H 0.5560 0.0402 0.5490 0.192 Uiso 1 1 calc R . .
C35P C 0.5992(3) 0.0596(3) 0.55680(19) 0.161(4) Uani 1 1 d GU . .
H341 H 0.6049 0.0412 0.5761 0.193 Uiso 1 1 calc R . .
C36P C 0.6200(3) 0.0871(3) 0.54471(19) 0.135(4) Uani 1 1 d GU . .
H342 H 0.6398 0.0875 0.5557 0.162 Uiso 1 1 calc R . .
N41P N 0.5822(2) 0.1925(2) 0.43295(16) 0.119(3) Uani 1 1 d GU . .
N42P N 0.5957(2) 0.1682(2) 0.46168(16) 0.113(3) Uani 1 1 d GU . .
C43P C 0.5739(3) 0.1405(2) 0.47291(16) 0.126(3) Uani 1 1 d GU . .
C44P C 0.5470(2) 0.1477(3) 0.4511(2) 0.133(4) Uani 1 1 d GU . .
H343 H 0.5288 0.1335 0.4528 0.159 Uiso 1 1 calc R . .
C45P C 0.5521(2) 0.1799(3) 0.42642(18) 0.138(4) Uani 1 1 d GU . .
H344 H 0.5379 0.1910 0.4087 0.166 Uiso 1 1 calc R . .
C46P C 0.5952(4) 0.2243(4) 0.4175(3) 0.135(4) Uani 1 1 d U . .
H345 H 0.5928 0.2297 0.3949 0.161 Uiso 1 1 calc R . .
H346 H 0.6265 0.2155 0.4181 0.161 Uiso 1 1 calc R . .
C51P C 0.52420(16) 0.33644(19) 0.45653(13) 0.105(3) Uani 1 1 d GU . .
C52P C 0.51380(16) 0.3023(2) 0.47064(11) 0.090(3) Uani 1 1 d GU . .
H347 H 0.4912 0.3037 0.4890 0.108 Uiso 1 1 calc R . .
C53P C 0.5364(2) 0.26601(19) 0.45790(14) 0.100(3) Uani 1 1 d GU . .
H348 H 0.5293 0.2427 0.4675 0.120 Uiso 1 1 calc R . .
C54P C 0.56946(19) 0.26388(17) 0.43104(14) 0.117(3) Uani 1 1 d GU . .
C55P C 0.57986(14) 0.29803(19) 0.41693(11) 0.141(4) Uani 1 1 d GU . .
C56P C 0.55723(15) 0.33432(17) 0.42968(12) 0.125(3) Uani 1 1 d GU . .
C61P C 0.5676(2) 0.3685(2) 0.41557(18) 0.157(4) Uani 1 1 d GU . .
H349 H 0.5522 0.3933 0.4243 0.188 Uiso 1 1 calc R . .
C62P C 0.6007(2) 0.3663(3) 0.38872(18) 0.180(5) Uani 1 1 d GU . .
H350 H 0.6078 0.3897 0.3791 0.216 Uiso 1 1 calc R . .
C63P C 0.6233(2) 0.3301(3) 0.37597(14) 0.182(6) Uani 1 1 d GU . .
H351 H 0.6459 0.3286 0.3576 0.218 Uiso 1 1 calc R . .
C64P C 0.61290(17) 0.2959(3) 0.39008(12) 0.166(5) Uani 1 1 d GU . .
H352 H 0.6284 0.2711 0.3814 0.199 Uiso 1 1 calc R . .
N11Q N 0.7115(3) -0.1362(3) 0.47901(15) 0.138(3) Uani 1 1 d GU . .
C12Q C 0.6824(3) -0.1214(2) 0.5061(2) 0.144(4) Uani 1 1 d GU . .
C13Q C 0.6875(3) -0.1447(3) 0.53597(16) 0.146(4) Uani 1 1 d GU . .
H353 H 0.6676 -0.1346 0.5545 0.176 Uiso 1 1 calc R . .
C14Q C 0.7218(3) -0.1830(3) 0.53882(16) 0.161(4) Uani 1 1 d GU . .
H354 H 0.7253 -0.1989 0.5593 0.193 Uiso 1 1 calc R . .
C15Q C 0.7510(3) -0.1978(2) 0.5118(2) 0.166(5) Uani 1 1 d GU . .
H355 H 0.7744 -0.2239 0.5137 0.199 Uiso 1 1 calc R . .
C16Q C 0.7458(3) -0.1744(3) 0.48187(17) 0.157(4) Uani 1 1 d GU . .
H356 H 0.7658 -0.1845 0.4634 0.189 Uiso 1 1 calc R . .
N21Q N 0.6107(3) -0.0237(2) 0.47081(18) 0.132(3) Uani 1 1 d GU . .
N22Q N 0.6496(3) -0.0598(3) 0.46906(17) 0.134(3) Uani 1 1 d GU . .
C23Q C 0.6497(3) -0.0842(2) 0.4997(2) 0.130(3) Uani 1 1 d GU . .
C24Q C 0.6109(4) -0.0632(3) 0.52046(14) 0.158(4) Uani 1 1 d GU . .
H357 H 0.6025 -0.0725 0.5424 0.189 Uiso 1 1 calc R . .
C25Q C 0.5868(3) -0.0257(3) 0.5026(2) 0.146(4) Uani 1 1 d GU . .
H358 H 0.5594 -0.0056 0.5105 0.175 Uiso 1 1 calc R . .
C26Q C 0.6010(5) 0.0111(4) 0.4431(3) 0.132(3) Uani 1 1 d U . .
H359 H 0.5697 0.0296 0.4475 0.159 Uiso 1 1 calc R . .
H360 H 0.6063 -0.0004 0.4236 0.159 Uiso 1 1 calc R . .
N31Q N 0.68841(18) 0.13670(18) 0.52999(12) 0.092(2) Uani 1 1 d GU . .
C32Q C 0.7304(2) 0.1089(2) 0.51990(11) 0.083(2) Uani 1 1 d GU . .
C33Q C 0.75988(16) 0.09030(19) 0.54055(15) 0.096(3) Uani 1 1 d GU . .
H361 H 0.7886 0.0713 0.5337 0.115 Uiso 1 1 calc R . .
C34Q C 0.7473(2) 0.0994(2) 0.57129(14) 0.099(3) Uani 1 1 d GU . .
H362 H 0.7675 0.0867 0.5854 0.119 Uiso 1 1 calc R . .
C35Q C 0.7053(2) 0.1272(2) 0.58139(11) 0.108(3) Uani 1 1 d GU . .
H363 H 0.6968 0.1334 0.6024 0.129 Uiso 1 1 calc R . .
C36Q C 0.67587(17) 0.14583(19) 0.56073(14) 0.097(3) Uani 1 1 d GU . .
H364 H 0.6472 0.1648 0.5676 0.116 Uiso 1 1 calc R . .
N41Q N 0.7264(2) 0.1061(2) 0.44053(12) 0.095(2) Uani 1 1 d GU . .
N42Q N 0.70730(16) 0.11933(19) 0.47067(14) 0.091(2) Uani 1 1 d GU . .
C43Q C 0.7401(2) 0.1015(2) 0.48955(11) 0.086(2) Uani 1 1 d GU . .
C44Q C 0.77957(17) 0.07724(19) 0.47108(15) 0.086(2) Uani 1 1 d GU . .
H365 H 0.8068 0.0618 0.4778 0.103 Uiso 1 1 calc R . .
C45Q C 0.77108(19) 0.0801(2) 0.44078(13) 0.090(3) Uani 1 1 d GU . .
H366 H 0.7917 0.0669 0.4237 0.107 Uiso 1 1 calc R . .
C46Q C 0.7015(3) 0.1138(3) 0.4183(2) 0.090(3) Uani 1 1 d U . .
H367 H 0.7211 0.1106 0.3972 0.108 Uiso 1 1 calc R . .
H368 H 0.6803 0.1427 0.4171 0.108 Uiso 1 1 calc R . .
C51Q C 0.6302(2) 0.03617(17) 0.43715(13) 0.116(3) Uani 1 1 d GU . .
C52Q C 0.6566(2) 0.03117(18) 0.45780(12) 0.121(3) Uani 1 1 d GU . .
H369 H 0.6589 0.0106 0.4762 0.146 Uiso 1 1 calc R . .
C53Q C 0.67978(19) 0.05632(19) 0.45161(12) 0.102(3) Uani 1 1 d GU . .
H370 H 0.6978 0.0529 0.4657 0.122 Uiso 1 1 calc R . .
C54Q C 0.67651(16) 0.08648(17) 0.42476(12) 0.096(3) Uani 1 1 d GU . .
C55Q C 0.65010(12) 0.09148(13) 0.40411(10) 0.097(3) Uani 1 1 d GU . .
C56Q C 0.62696(13) 0.06633(14) 0.41030(11) 0.105(3) Uani 1 1 d GU . .
C61Q C 0.60055(17) 0.07133(19) 0.38965(15) 0.119(3) Uani 1 1 d GU . .
H371 H 0.5847 0.0541 0.3939 0.142 Uiso 1 1 calc R . .
C62Q C 0.59727(18) 0.1015(2) 0.36280(14) 0.125(4) Uani 1 1 d GU . .
H372 H 0.5792 0.1049 0.3487 0.150 Uiso 1 1 calc R . .
C63Q C 0.6204(2) 0.12665(17) 0.35661(12) 0.119(3) Uani 1 1 d GU . .
H373 H 0.6182 0.1473 0.3383 0.143 Uiso 1 1 calc R . .
C64Q C 0.64682(18) 0.12164(15) 0.37726(12) 0.095(3) Uani 1 1 d GU . .
H374 H 0.6626 0.1388 0.3730 0.114 Uiso 1 1 calc R . .
N11R N 0.8755(2) 0.2151(2) 0.55671(12) 0.109(3) Uani 1 1 d GU . .
C12R C 0.8625(3) 0.1842(2) 0.57601(17) 0.100(3) Uani 1 1 d GU . .
C13R C 0.8526(3) 0.1819(2) 0.60892(16) 0.133(4) Uani 1 1 d GU . .
H375 H 0.8437 0.1608 0.6221 0.159 Uiso 1 1 calc R . .
C14R C 0.8558(3) 0.2106(3) 0.62253(12) 0.140(4) Uani 1 1 d GU . .
H376 H 0.8491 0.2091 0.6450 0.168 Uiso 1 1 calc R . .
C15R C 0.8689(3) 0.2415(2) 0.60324(18) 0.138(4) Uani 1 1 d GU . .
H377 H 0.8711 0.2611 0.6125 0.165 Uiso 1 1 calc R . .
C16R C 0.8788(3) 0.2438(2) 0.57033(17) 0.125(3) Uani 1 1 d GU . .
H378 H 0.8877 0.2649 0.5571 0.150 Uiso 1 1 calc R . .
N21R N 0.8635(2) 0.1290(2) 0.52061(14) 0.100(2) Uani 1 1 d GU . .
N22R N 0.8674(2) 0.16193(17) 0.52925(16) 0.094(2) Uani 1 1 d GU . .
C23R C 0.8586(2) 0.1571(2) 0.56302(16) 0.097(3) Uani 1 1 d GU . .
C24R C 0.8493(3) 0.1212(2) 0.57525(13) 0.116(3) Uani 1 1 d GU . .
H379 H 0.8423 0.1106 0.5971 0.140 Uiso 1 1 calc R . .
C25R C 0.8523(3) 0.10379(18) 0.54904(19) 0.110(3) Uani 1 1 d GU . .
H380 H 0.8476 0.0796 0.5503 0.132 Uiso 1 1 calc R . .
C26R C 0.8669(3) 0.1265(3) 0.4891(3) 0.094(3) Uani 1 1 d U . .
H381 H 0.8750 0.0974 0.4875 0.113 Uiso 1 1 calc R . .
H382 H 0.8912 0.1346 0.4759 0.113 Uiso 1 1 calc R . .
N31R N 0.58740(19) 0.2095(2) 0.52725(14) 0.103(2) Uani 1 1 d GU . .
C32R C 0.58985(19) 0.2477(2) 0.52246(14) 0.098(3) Uani 1 1 d GU . .
C33R C 0.5620(2) 0.27581(18) 0.54276(18) 0.112(3) Uani 1 1 d GU . .
H383 H 0.5636 0.3019 0.5395 0.135 Uiso 1 1 calc R . .
C34R C 0.5316(2) 0.2658(2) 0.56784(16) 0.113(3) Uani 1 1 d GU . .
H384 H 0.5125 0.2851 0.5817 0.136 Uiso 1 1 calc R . .
C35R C 0.5292(2) 0.2277(3) 0.57263(14) 0.126(4) Uani 1 1 d GU . .
H385 H 0.5084 0.2208 0.5898 0.151 Uiso 1 1 calc R . .
C36R C 0.5571(2) 0.19949(19) 0.55233(17) 0.112(3) Uani 1 1 d GU . .
H386 H 0.5554 0.1734 0.5556 0.135 Uiso 1 1 calc R . .
N41R N 0.67582(18) 0.2421(2) 0.45384(13) 0.097(2) Uani 1 1 d GU . .
N42R N 0.6489(2) 0.22490(18) 0.47830(15) 0.096(2) Uani 1 1 d GU . .
C43R C 0.61897(19) 0.2558(3) 0.49682(14) 0.104(3) Uani 1 1 d GU . .
C44R C 0.6273(2) 0.29218(19) 0.48380(19) 0.111(3) Uani 1 1 d GU . .
H387 H 0.6121 0.3177 0.4915 0.133 Uiso 1 1 calc R . .
C45R C 0.6624(2) 0.2837(2) 0.45723(17) 0.111(3) Uani 1 1 d GU . .
H388 H 0.6748 0.3025 0.4440 0.134 Uiso 1 1 calc R . .
C46R C 0.7125(3) 0.2186(4) 0.4342(2) 0.104(3) Uani 1 1 d U . .
H389 H 0.7194 0.2369 0.4146 0.125 Uiso 1 1 calc R . .
H390 H 0.7052 0.1985 0.4279 0.125 Uiso 1 1 calc R . .
C51R C 0.82628(15) 0.15253(15) 0.47517(11) 0.085(2) Uani 1 1 d GU . .
C52R C 0.78731(17) 0.17602(16) 0.49306(9) 0.075(2) Uani 1 1 d GU . .
H391 H 0.7861 0.1772 0.5145 0.090 Uiso 1 1 calc R . .
C53R C 0.75016(14) 0.19774(15) 0.47958(11) 0.077(2) Uani 1 1 d GU . .
H392 H 0.7235 0.2138 0.4918 0.092 Uiso 1 1 calc R . .
C54R C 0.75198(13) 0.19597(15) 0.44820(11) 0.084(2) Uani 1 1 d GU . .
C55R C 0.79095(14) 0.17248(13) 0.43031(9) 0.095(3) Uani 1 1 d GU . .
C56R C 0.82810(12) 0.15076(12) 0.44379(10) 0.091(2) Uani 1 1 d GU . .
C61R C 0.86707(14) 0.12727(16) 0.42590(14) 0.115(3) Uani 1 1 d GU . .
H393 H 0.8925 0.1124 0.4351 0.137 Uiso 1 1 calc R . .
C62R C 0.8689(2) 0.1255(2) 0.39453(14) 0.132(4) Uani 1 1 d GU . .
H394 H 0.8955 0.1095 0.3823 0.159 Uiso 1 1 calc R . .
C63R C 0.8317(2) 0.1472(2) 0.38104(11) 0.135(4) Uani 1 1 d GU . .
H395 H 0.8330 0.1460 0.3596 0.162 Uiso 1 1 calc R . .
C64R C 0.7928(2) 0.17072(19) 0.39894(10) 0.119(3) Uani 1 1 d GU . .
H396 H 0.7674 0.1856 0.3897 0.143 Uiso 1 1 calc R . .
N11S N 0.6831(2) 0.3176(2) -0.08442(13) 0.098(2) Uani 1 1 d GU . .
C12S C 0.64160(19) 0.3172(2) -0.07932(14) 0.106(3) Uani 1 1 d GU . .
C13S C 0.62960(19) 0.3067(3) -0.10240(18) 0.120(3) Uani 1 1 d GU . .
H397 H 0.6012 0.3065 -0.0989 0.144 Uiso 1 1 calc R . .
C14S C 0.6591(2) 0.2967(3) -0.13056(16) 0.128(4) Uani 1 1 d GU . .
H398 H 0.6509 0.2895 -0.1463 0.153 Uiso 1 1 calc R . .
C15S C 0.7006(2) 0.2970(3) -0.13566(14) 0.129(4) Uani 1 1 d GU . .
H399 H 0.7208 0.2902 -0.1549 0.154 Uiso 1 1 calc R . .
C16S C 0.71263(17) 0.3075(2) -0.11258(16) 0.106(3) Uani 1 1 d GU . .
H400 H 0.7410 0.3078 -0.1161 0.127 Uiso 1 1 calc R . .
N21S N 0.5944(2) 0.3429(2) -0.00103(13) 0.099(2) Uani 1 1 d GU . .
N22S N 0.62984(15) 0.33205(19) -0.02715(15) 0.091(2) Uani 1 1 d GU . .
C23S C 0.6139(2) 0.3273(2) -0.05158(13) 0.103(3) Uani 1 1 d GU . .
C24S C 0.5686(2) 0.3351(2) -0.04056(18) 0.117(3) Uani 1 1 d GU . .
H401 H 0.5496 0.3341 -0.0521 0.141 Uiso 1 1 calc R . .
C25S C 0.55656(16) 0.3448(2) -0.00932(17) 0.114(3) Uani 1 1 d GU . .
H402 H 0.5282 0.3514 0.0037 0.136 Uiso 1 1 calc R . .
C26S C 0.6011(3) 0.3463(4) 0.0277(3) 0.104(3) Uani 1 1 d U . .
H403 H 0.5724 0.3632 0.0393 0.125 Uiso 1 1 calc R . .
H404 H 0.6199 0.3622 0.0224 0.125 Uiso 1 1 calc R . .
N31S N 0.5920(3) 0.1110(2) 0.10789(16) 0.162(5) Uani 1 1 d GU . .
C32S C 0.6353(3) 0.0973(3) 0.0918(2) 0.173(5) Uani 1 1 d GU . .
C33S C 0.6518(3) 0.0641(3) 0.07565(19) 0.201(6) Uani 1 1 d GU . .
H405 H 0.6814 0.0548 0.0647 0.241 Uiso 1 1 calc R . .
C34S C 0.6250(4) 0.0446(2) 0.0755(2) 0.203(6) Uani 1 1 d GU . .
H406 H 0.6362 0.0220 0.0644 0.243 Uiso 1 1 calc R . .
C35S C 0.5816(4) 0.0583(3) 0.0916(2) 0.191(6) Uani 1 1 d GU . .
H407 H 0.5633 0.0450 0.0915 0.229 Uiso 1 1 calc R . .
C36S C 0.5651(3) 0.0915(3) 0.10775(18) 0.170(5) Uani 1 1 d GU . .
H408 H 0.5355 0.1009 0.1187 0.204 Uiso 1 1 calc R . .
N41S N 0.6770(4) 0.1629(3) 0.10599(19) 0.180(5) Uani 1 1 d GDU . .
N42S N 0.6428(2) 0.1500(3) 0.10800(17) 0.159(4) Uani 1 1 d GU . .
C43S C 0.6607(4) 0.1156(3) 0.0918(2) 0.182(5) Uani 1 1 d GU . .
C44S C 0.7059(4) 0.1073(3) 0.07985(19) 0.202(6) Uani 1 1 d GU . .
H409 H 0.7259 0.0860 0.0680 0.242 Uiso 1 1 calc R . .
C45S C 0.7160(2) 0.1366(4) 0.0886(2) 0.203(6) Uani 1 1 d GU . .
H410 H 0.7439 0.1382 0.0837 0.243 Uiso 1 1 calc R . .
C46S C 0.6676(4) 0.1996(3) 0.1156(3) 0.165(5) Uani 1 1 d DU . .
H411 H 0.6941 0.1982 0.1213 0.198 Uiso 1 1 calc R . .
H412 H 0.6444 0.2029 0.1350 0.198 Uiso 1 1 calc R . .
C51S C 0.62034(18) 0.30949(18) 0.04973(11) 0.105(3) Uani 1 1 d GU . .
C52S C 0.62868(18) 0.2723(2) 0.04132(11) 0.095(3) Uani 1 1 d GU . .
H413 H 0.6232 0.2718 0.0216 0.113 Uiso 1 1 calc R . .
C53S C 0.64501(18) 0.23577(17) 0.06179(14) 0.107(3) Uani 1 1 d GU . .
H414 H 0.6507 0.2103 0.0560 0.128 Uiso 1 1 calc R . .
C54S C 0.65300(18) 0.23647(17) 0.09068(13) 0.129(3) Uani 1 1 d GDU . .
C55S C 0.64466(14) 0.2737(2) 0.09910(10) 0.140(4) Uani 1 1 d GU . .
C56S C 0.62833(14) 0.31019(17) 0.07863(11) 0.121(3) Uani 1 1 d GU . .
C61S C 0.6200(2) 0.3474(2) 0.08704(17) 0.148(4) Uani 1 1 d GU . .
H415 H 0.6088 0.3724 0.0730 0.178 Uiso 1 1 calc R . .
C62S C 0.6280(2) 0.3481(3) 0.11593(19) 0.168(5) Uani 1 1 d GU . .
H416 H 0.6223 0.3735 0.1217 0.202 Uiso 1 1 calc R . .
C63S C 0.6443(2) 0.3116(3) 0.13641(14) 0.183(5) Uani 1 1 d GU . .
H417 H 0.6498 0.3121 0.1562 0.220 Uiso 1 1 calc R . .
C64S C 0.6527(2) 0.2744(3) 0.12799(11) 0.162(4) Uani 1 1 d GU . .
H418 H 0.6638 0.2494 0.1420 0.194 Uiso 1 1 calc R . .
N11T N 0.27478(18) 0.3330(2) 0.24947(15) 0.096(2) Uani 1 1 d GU . .
C12T C 0.27747(19) 0.30046(17) 0.23705(16) 0.089(2) Uani 1 1 d GU . .
C13T C 0.2446(2) 0.3053(2) 0.22218(16) 0.101(3) Uani 1 1 d GU . .
H419 H 0.2464 0.2831 0.2137 0.121 Uiso 1 1 calc R . .
C14T C 0.2090(2) 0.3426(3) 0.21971(17) 0.115(3) Uani 1 1 d GU . .
H420 H 0.1866 0.3459 0.2095 0.138 Uiso 1 1 calc R . .
C15T C 0.2063(2) 0.3751(2) 0.2321(2) 0.126(4) Uani 1 1 d GU . .
H421 H 0.1820 0.4006 0.2304 0.152 Uiso 1 1 calc R . .
C16T C 0.2392(2) 0.37030(18) 0.24700(18) 0.113(3) Uani 1 1 d GU . .
H422 H 0.2374 0.3925 0.2555 0.136 Uiso 1 1 calc R . .
N21T N 0.37365(16) 0.21919(18) 0.26091(13) 0.088(2) Uani 1 1 d GU . .
N22T N 0.34222(19) 0.26026(16) 0.25892(13) 0.080(2) Uani 1 1 d GU . .
C23T C 0.31194(17) 0.26399(18) 0.24104(14) 0.081(2) Uani 1 1 d GU . .
C24T C 0.3247(2) 0.2252(2) 0.23197(14) 0.093(3) Uani 1 1 d GU . .
H423 H 0.3102 0.2189 0.2198 0.112 Uiso 1 1 calc R . .
C25T C 0.3628(2) 0.19754(15) 0.24426(16) 0.102(3) Uani 1 1 d GU . .
H424 H 0.3783 0.1695 0.2418 0.122 Uiso 1 1 calc R . .
C26T C 0.4105(3) 0.2058(3) 0.2738(2) 0.091(3) Uani 1 1 d U . .
H425 H 0.4207 0.1757 0.2806 0.109 Uiso 1 1 calc R . .
H426 H 0.4028 0.2187 0.2929 0.109 Uiso 1 1 calc R . .
N31T N 0.54847(19) 0.21250(19) 0.08140(12) 0.097(2) Uani 1 1 d GU . .
C32T C 0.5333(2) 0.2546(2) 0.08084(12) 0.096(3) Uani 1 1 d GU . .
C33T C 0.5179(2) 0.28185(16) 0.05442(16) 0.097(3) Uani 1 1 d GU . .
H427 H 0.5075 0.3106 0.0540 0.116 Uiso 1 1 calc R . .
C34T C 0.5177(2) 0.2670(2) 0.02856(13) 0.108(3) Uani 1 1 d GU . .
H428 H 0.5072 0.2856 0.0105 0.130 Uiso 1 1 calc R . .
C35T C 0.5329(2) 0.2249(2) 0.02911(13) 0.104(3) Uani 1 1 d GU . .
H429 H 0.5328 0.2148 0.0114 0.125 Uiso 1 1 calc R . .
C36T C 0.5483(2) 0.19765(16) 0.05553(16) 0.103(3) Uani 1 1 d GU . .
H430 H 0.5587 0.1689 0.0559 0.124 Uiso 1 1 calc R . .
N41T N 0.54933(19) 0.2602(2) 0.15640(11) 0.092(2) Uani 1 1 d GU . .
N42T N 0.55029(19) 0.23818(15) 0.13383(14) 0.090(2) Uani 1 1 d GU . .
C43T C 0.5351(2) 0.2671(2) 0.10709(11) 0.088(2) Uani 1 1 d GU . .
C44T C 0.5247(2) 0.30694(17) 0.11314(14) 0.091(3) Uani 1 1 d GU . .
H431 H 0.5138 0.3320 0.0992 0.109 Uiso 1 1 calc R . .
C45T C 0.5335(2) 0.30267(18) 0.14361(15) 0.102(3) Uani 1 1 d GU . .
H432 H 0.5295 0.3244 0.1537 0.123 Uiso 1 1 calc R . .
C46T C 0.5559(3) 0.2421(3) 0.1867(2) 0.091(3) Uani 1 1 d U . .
H433 H 0.5615 0.2606 0.1962 0.109 Uiso 1 1 calc R . .
H434 H 0.5824 0.2163 0.1856 0.109 Uiso 1 1 calc R . .
C51T C 0.44741(13) 0.21584(16) 0.25059(10) 0.080(2) Uani 1 1 d GU . .
C52T C 0.44393(14) 0.23419(16) 0.21927(11) 0.085(3) Uani 1 1 d GU . .
H435 H 0.4177 0.2412 0.2121 0.102 Uiso 1 1 calc R . .
C53T C 0.47887(17) 0.24222(16) 0.19842(9) 0.086(3) Uani 1 1 d GU . .
H436 H 0.4765 0.2548 0.1770 0.103 Uiso 1 1 calc R . .
C54T C 0.51729(15) 0.23191(16) 0.20890(8) 0.087(3) Uani 1 1 d GU . .
C55T C 0.52076(12) 0.21357(11) 0.24023(8) 0.084(2) Uani 1 1 d GU . .
C56T C 0.48582(12) 0.20553(11) 0.26107(8) 0.082(2) Uani 1 1 d GU . .
C61T C 0.48929(16) 0.18719(16) 0.29240(8) 0.097(3) Uani 1 1 d GU . .
H437 H 0.4654 0.1817 0.3066 0.116 Uiso 1 1 calc R . .
C62T C 0.52770(18) 0.17688(17) 0.30288(9) 0.103(3) Uani 1 1 d GU . .
H438 H 0.5301 0.1643 0.3243 0.124 Uiso 1 1 calc R . .
C63T C 0.56265(16) 0.18491(18) 0.28204(12) 0.109(3) Uani 1 1 d GU . .
H439 H 0.5889 0.1779 0.2892 0.131 Uiso 1 1 calc R . .
C64T C 0.55917(13) 0.20325(18) 0.25071(11) 0.106(3) Uani 1 1 d GU . .
H440 H 0.5831 0.2087 0.2365 0.127 Uiso 1 1 calc R . .
N11U N 0.7359(3) -0.1364(3) 0.1803(2) 0.146(3) Uani 1 1 d GU . .
C12U C 0.7204(3) -0.1201(3) 0.1519(2) 0.153(4) Uani 1 1 d GU . .
C13U C 0.7056(4) -0.1420(4) 0.1396(2) 0.187(5) Uani 1 1 d GU . .
H441 H 0.6950 -0.1309 0.1202 0.224 Uiso 1 1 calc R . .
C14U C 0.7062(4) -0.1803(4) 0.1557(3) 0.204(5) Uani 1 1 d GU . .
H442 H 0.6961 -0.1953 0.1473 0.244 Uiso 1 1 calc R . .
C15U C 0.7217(4) -0.1967(3) 0.1841(3) 0.199(5) Uani 1 1 d GU . .
H443 H 0.7222 -0.2228 0.1951 0.238 Uiso 1 1 calc R . .
C16U C 0.7365(4) -0.1747(3) 0.1963(2) 0.175(4) Uani 1 1 d GU . .
H444 H 0.7471 -0.1859 0.2157 0.210 Uiso 1 1 calc R . .
N21U N 0.7486(3) -0.0334(2) 0.1216(2) 0.135(3) Uani 1 1 d GU . .
N22U N 0.7450(2) -0.0671(3) 0.14524(14) 0.124(3) Uani 1 1 d GU . .
C23U C 0.7264(3) -0.0874(2) 0.1336(2) 0.126(3) Uani 1 1 d GU . .
C24U C 0.7185(3) -0.0662(3) 0.1027(2) 0.139(4) Uani 1 1 d GU . .
H445 H 0.7062 -0.0732 0.0894 0.167 Uiso 1 1 calc R . .
C25U C 0.7322(3) -0.0329(3) 0.09536(15) 0.155(5) Uani 1 1 d GU . .
H446 H 0.7308 -0.0136 0.0762 0.186 Uiso 1 1 calc R . .
C26U C 0.7640(5) -0.0057(4) 0.1275(3) 0.143(4) Uani 1 1 d U . .
H447 H 0.7762 0.0077 0.1069 0.172 Uiso 1 1 calc R . .
H448 H 0.7879 -0.0214 0.1397 0.172 Uiso 1 1 calc R . .
N31U N 0.49915(18) 0.17047(19) 0.14823(15) 0.102(2) Uani 1 1 d GU . .
C32U C 0.4922(2) 0.14915(19) 0.17880(14) 0.100(3) Uani 1 1 d GU . .
C33U C 0.4530(2) 0.14365(19) 0.19114(12) 0.108(3) Uani 1 1 d GU . .
H449 H 0.4482 0.1291 0.2120 0.130 Uiso 1 1 calc R . .
C34U C 0.4207(2) 0.1595(2) 0.17291(17) 0.106(3) Uani 1 1 d GU . .
H450 H 0.3938 0.1557 0.1813 0.127 Uiso 1 1 calc R . .
C35U C 0.4276(2) 0.1808(2) 0.14234(16) 0.106(3) Uani 1 1 d GU . .
H451 H 0.4055 0.1916 0.1299 0.127 Uiso 1 1 calc R . .
C36U C 0.4668(2) 0.18629(19) 0.13000(11) 0.100(3) Uani 1 1 d GU . .
H452 H 0.4716 0.2009 0.1091 0.119 Uiso 1 1 calc R . .
N41U N 0.59105(19) 0.1233(2) 0.20508(14) 0.118(3) Uani 1 1 d GDU . .
N42U N 0.5637(2) 0.14001(18) 0.18209(10) 0.100(3) Uani 1 1 d GU . .
C43U C 0.5239(2) 0.1343(2) 0.19636(16) 0.100(3) Uani 1 1 d GU . .
C44U C 0.5267(2) 0.1141(2) 0.22816(15) 0.119(4) Uani 1 1 d GU . .
H453 H 0.5046 0.1064 0.2432 0.142 Uiso 1 1 calc R . .
C45U C 0.5682(3) 0.1073(2) 0.23356(11) 0.126(4) Uani 1 1 d GU . .
H454 H 0.5788 0.0943 0.2528 0.151 Uiso 1 1 calc R . .
C46U C 0.6342(3) 0.1192(4) 0.1977(3) 0.122(4) Uani 1 1 d DU . .
H455 H 0.6433 0.1154 0.2180 0.147 Uiso 1 1 calc R . .
H456 H 0.6351 0.1457 0.1854 0.147 Uiso 1 1 calc R . .
C51U C 0.7286(2) 0.02620(17) 0.14549(13) 0.134(4) Uani 1 1 d GU . .
C52U C 0.6855(2) 0.02919(19) 0.15547(14) 0.127(4) Uani 1 1 d GU . .
H457 H 0.6770 0.0103 0.1504 0.153 Uiso 1 1 calc R . .
C53U C 0.65488(18) 0.0598(2) 0.17292(14) 0.112(3) Uani 1 1 d GU . .
H458 H 0.6254 0.0618 0.1797 0.134 Uiso 1 1 calc R . .
C54U C 0.66736(17) 0.08735(18) 0.18039(12) 0.122(4) Uani 1 1 d GU . .
C55U C 0.71047(18) 0.08436(14) 0.17041(10) 0.121(4) Uani 1 1 d GU . .
C56U C 0.74109(16) 0.05379(15) 0.15296(10) 0.140(4) Uani 1 1 d GU . .
C61U C 0.78419(17) 0.0508(2) 0.14298(16) 0.164(5) Uani 1 1 d GU . .
H459 H 0.8051 0.0299 0.1311 0.197 Uiso 1 1 calc R . .
C62U C 0.7967(2) 0.0784(3) 0.15045(19) 0.185(6) Uani 1 1 d GU . .
H460 H 0.8261 0.0763 0.1436 0.222 Uiso 1 1 calc R . .
C63U C 0.7661(3) 0.1090(2) 0.16790(18) 0.168(5) Uani 1 1 d GU . .
H461 H 0.7746 0.1278 0.1730 0.201 Uiso 1 1 calc R . .
C64U C 0.7230(3) 0.11194(18) 0.17788(15) 0.149(4) Uani 1 1 d GU . .
H462 H 0.7020 0.1328 0.1898 0.179 Uiso 1 1 calc R . .
N11V N 1.09405(14) 0.17016(17) -0.05288(13) 0.082(2) Uani 1 1 d GU . .
C12V C 1.1253(2) 0.13281(16) -0.04222(12) 0.080(2) Uani 1 1 d GU . .
C13V C 1.16896(18) 0.12168(16) -0.05757(16) 0.101(3) Uani 1 1 d GU . .
H463 H 1.1903 0.0961 -0.0503 0.121 Uiso 1 1 calc R . .
C14V C 1.18128(15) 0.1479(2) -0.08357(16) 0.106(3) Uani 1 1 d GU . .
H464 H 1.2111 0.1403 -0.0941 0.127 Uiso 1 1 calc R . .
C15V C 1.1500(2) 0.18526(19) -0.09423(13) 0.105(3) Uani 1 1 d GU . .
H465 H 1.1584 0.2032 -0.1120 0.126 Uiso 1 1 calc R . .
C16V C 1.10637(19) 0.19639(14) -0.07888(14) 0.092(3) Uani 1 1 d GU . .
H466 H 1.0850 0.2219 -0.0862 0.110 Uiso 1 1 calc R . .
N21V N 1.06014(17) 0.09265(17) 0.02414(12) 0.0820(19) Uani 1 1 d GU . .
N22V N 1.06665(18) 0.12433(13) -0.00052(13) 0.0755(19) Uani 1 1 d GU . .
C23V C 1.1107(2) 0.10887(19) -0.01714(12) 0.081(2) Uani 1 1 d GU . .
C24V C 1.13139(16) 0.06764(18) -0.00275(16) 0.090(3) Uani 1 1 d GU . .
H467 H 1.1610 0.0499 -0.0091 0.108 Uiso 1 1 calc R . .
C25V C 1.1002(2) 0.05762(14) 0.02277(14) 0.087(3) Uani 1 1 d GU . .
H468 H 1.1052 0.0320 0.0365 0.105 Uiso 1 1 calc R . .
C26V C 1.0224(3) 0.0981(3) 0.0472(2) 0.084(2) Uani 1 1 d U . .
H469 H 1.0221 0.0707 0.0574 0.101 Uiso 1 1 calc R . .
H470 H 0.9969 0.1129 0.0366 0.101 Uiso 1 1 calc R . .
N31V N 1.1551(3) 0.1088(3) 0.18025(18) 0.139(3) Uani 1 1 d GU . .
C32V C 1.1471(3) 0.1494(3) 0.16607(19) 0.140(4) Uani 1 1 d GU . .
C33V C 1.1793(4) 0.1649(2) 0.16069(19) 0.154(4) Uani 1 1 d GU . .
H471 H 1.1739 0.1927 0.1510 0.185 Uiso 1 1 calc R . .
C34V C 1.2195(3) 0.1399(3) 0.1695(2) 0.173(5) Uani 1 1 d GU . .
H472 H 1.2415 0.1505 0.1658 0.207 Uiso 1 1 calc R . .
C35V C 1.2275(3) 0.0993(3) 0.1837(2) 0.168(4) Uani 1 1 d GU . .
H473 H 1.2549 0.0821 0.1897 0.201 Uiso 1 1 calc R . .
C36V C 1.1953(4) 0.0838(2) 0.18905(19) 0.155(4) Uani 1 1 d GU . .
H474 H 1.2007 0.0560 0.1987 0.186 Uiso 1 1 calc R . .
N41V N 1.0398(3) 0.1877(2) 0.15137(18) 0.147(3) Uani 1 1 d GU . .
N42V N 1.0778(3) 0.15550(17) 0.16121(15) 0.129(3) Uani 1 1 d GU . .
C43V C 1.1103(3) 0.1717(3) 0.15595(19) 0.131(3) Uani 1 1 d GU . .
C44V C 1.0924(4) 0.2140(2) 0.14285(19) 0.162(4) Uani 1 1 d GU . .
H475 H 1.1070 0.2324 0.1370 0.194 Uiso 1 1 calc R . .
C45V C 1.0488(3) 0.22387(18) 0.14002(18) 0.145(4) Uani 1 1 d GU . .
H476 H 1.0292 0.2501 0.1320 0.174 Uiso 1 1 calc R . .
C46V C 1.0035(5) 0.1794(3) 0.1515(3) 0.133(4) Uani 1 1 d U . .
H477 H 0.9773 0.2055 0.1513 0.159 Uiso 1 1 calc R . .
H478 H 0.9980 0.1611 0.1716 0.159 Uiso 1 1 calc R . .
C51V C 1.01677(18) 0.12100(15) 0.07290(10) 0.091(3) Uani 1 1 d GU . .
C52V C 1.05054(17) 0.13146(16) 0.07417(12) 0.089(3) Uani 1 1 d GU . .
H479 H 1.0762 0.1257 0.0581 0.107 Uiso 1 1 calc R . .
C53V C 1.04670(18) 0.15030(16) 0.09902(14) 0.103(3) Uani 1 1 d GU . .
H480 H 1.0698 0.1574 0.0999 0.124 Uiso 1 1 calc R . .
C54V C 1.0091(2) 0.15868(15) 0.12261(12) 0.116(3) Uani 1 1 d GU . .
C55V C 0.97532(17) 0.14823(12) 0.12134(9) 0.113(3) Uani 1 1 d GU . .
C56V C 0.97916(16) 0.12939(12) 0.09648(10) 0.107(3) Uani 1 1 d GU . .
C61V C 0.94539(19) 0.11893(18) 0.09521(15) 0.122(4) Uani 1 1 d GU . .
H481 H 0.9480 0.1061 0.0782 0.146 Uiso 1 1 calc R . .
C62V C 0.90778(18) 0.1273(2) 0.11880(18) 0.140(4) Uani 1 1 d GU . .
H482 H 0.8847 0.1202 0.1179 0.168 Uiso 1 1 calc R . .
C63V C 0.90394(17) 0.1461(2) 0.14365(15) 0.149(5) Uani 1 1 d GU . .
H483 H 0.8782 0.1519 0.1598 0.179 Uiso 1 1 calc R . .
C64V C 0.9377(2) 0.15661(18) 0.14492(11) 0.137(4) Uani 1 1 d GU . .
H484 H 0.9351 0.1695 0.1619 0.165 Uiso 1 1 calc R . .
N11W N 1.0818(2) -0.1882(2) 0.2904(2) 0.130(3) Uani 1 1 d GU . .
C12W C 1.1199(3) -0.1834(2) 0.2899(2) 0.126(3) Uani 1 1 d GU . .
C13W C 1.1604(2) -0.2150(3) 0.2830(3) 0.153(4) Uani 1 1 d GU . .
H485 H 1.1864 -0.2118 0.2828 0.184 Uiso 1 1 calc R . .
C14W C 1.1629(2) -0.2513(2) 0.2765(3) 0.179(5) Uani 1 1 d GU . .
H486 H 1.1906 -0.2729 0.2718 0.215 Uiso 1 1 calc R . .
C15W C 1.1248(3) -0.2561(2) 0.2770(3) 0.175(5) Uani 1 1 d GU . .
H487 H 1.1265 -0.2809 0.2725 0.210 Uiso 1 1 calc R . .
C16W C 1.0842(3) -0.2245(3) 0.2839(3) 0.154(4) Uani 1 1 d GU . .
H488 H 1.0582 -0.2277 0.2842 0.185 Uiso 1 1 calc R . .
N21W N 1.07740(19) -0.08643(16) 0.31451(15) 0.092(2) Uani 1 1 d GDU . .
N22W N 1.07276(19) -0.11780(19) 0.30414(16) 0.100(2) Uani 1 1 d GU . .
C23W C 1.1149(2) -0.14942(17) 0.29795(18) 0.102(3) Uani 1 1 d GU . .
C24W C 1.14563(16) -0.1376(2) 0.30449(18) 0.110(3) Uani 1 1 d GU . .
H489 H 1.1763 -0.1530 0.3024 0.131 Uiso 1 1 calc R . .
C25W C 1.1224(2) -0.0987(2) 0.31472(16) 0.096(3) Uani 1 1 d GU . .
H490 H 1.1349 -0.0835 0.3207 0.116 Uiso 1 1 calc R . .
C26W C 1.0415(3) -0.0516(3) 0.3217(2) 0.094(3) Uani 1 1 d DU . .
H491 H 1.0483 -0.0385 0.3355 0.112 Uiso 1 1 calc R . .
H492 H 1.0167 -0.0595 0.3340 0.112 Uiso 1 1 calc R . .
N31W N 1.1306(2) 0.06254(17) 0.13546(12) 0.095(2) Uani 1 1 d GU . .
C32W C 1.10724(19) 0.0461(2) 0.12584(14) 0.093(3) Uani 1 1 d GU . .
C33W C 1.1248(2) 0.0278(2) 0.09856(16) 0.110(3) Uani 1 1 d GU . .
H493 H 1.1088 0.0165 0.0920 0.131 Uiso 1 1 calc R . .
C34W C 1.1656(3) 0.0259(2) 0.08090(13) 0.114(3) Uani 1 1 d GU . .
H494 H 1.1776 0.0134 0.0623 0.136 Uiso 1 1 calc R . .
C35W C 1.18900(19) 0.0424(2) 0.09052(16) 0.118(3) Uani 1 1 d GU . .
H495 H 1.2169 0.0412 0.0785 0.142 Uiso 1 1 calc R . .
C36W C 1.1715(2) 0.0607(2) 0.11780(16) 0.105(3) Uani 1 1 d GU . .
H496 H 1.1875 0.0720 0.1244 0.126 Uiso 1 1 calc R . .
N41W N 1.0096(2) 0.06392(18) 0.18401(12) 0.095(2) Uani 1 1 d GU . .
N42W N 1.0517(2) 0.06511(17) 0.17114(14) 0.090(2) Uani 1 1 d GU . .
C43W C 1.0687(2) 0.0475(2) 0.14277(14) 0.094(3) Uani 1 1 d GU . .
C44W C 1.0370(3) 0.03543(19) 0.13810(14) 0.094(3) Uani 1 1 d GU . .
H497 H 1.0397 0.0228 0.1209 0.113 Uiso 1 1 calc R . .
C45W C 1.0005(2) 0.0456(2) 0.16358(17) 0.106(3) Uani 1 1 d GU . .
H498 H 0.9745 0.0409 0.1665 0.127 Uiso 1 1 calc R . .
C46W C 0.9870(4) 0.0734(3) 0.2136(2) 0.094(3) Uani 1 1 d U . .
H499 H 0.9555 0.0813 0.2144 0.113 Uiso 1 1 calc R . .
H500 H 0.9906 0.0977 0.2165 0.113 Uiso 1 1 calc R . .
C51W C 1.02752(15) -0.02037(11) 0.29248(11) 0.081(2) Uani 1 1 d GU . .
C52W C 1.05034(14) -0.02648(13) 0.26171(12) 0.080(2) Uani 1 1 d GU . .
H501 H 1.0751 -0.0512 0.2583 0.096 Uiso 1 1 calc R . .
C53W C 1.03687(15) 0.00358(15) 0.23596(10) 0.077(2) Uani 1 1 d GU . .
H502 H 1.0525 -0.0006 0.2149 0.093 Uiso 1 1 calc R . .
C54W C 1.00059(16) 0.03976(14) 0.24098(9) 0.081(2) Uani 1 1 d GU . .
C55W C 0.97776(13) 0.04587(10) 0.27174(10) 0.084(2) Uani 1 1 d GU . .
C56W C 0.99123(13) 0.01580(11) 0.29749(9) 0.086(2) Uani 1 1 d GU . .
C61W C 0.96841(18) 0.02191(15) 0.32826(9) 0.104(3) Uani 1 1 d GU . .
H503 H 0.9776 0.0014 0.3459 0.125 Uiso 1 1 calc R . .
C62W C 0.93213(19) 0.05809(17) 0.33327(13) 0.130(4) Uani 1 1 d GU . .
H504 H 0.9165 0.0623 0.3543 0.156 Uiso 1 1 calc R . .
C63W C 0.91866(16) 0.08815(14) 0.30752(15) 0.129(4) Uani 1 1 d GU . .
H505 H 0.8939 0.1129 0.3110 0.155 Uiso 1 1 calc R . .
C64W C 0.94148(15) 0.08204(12) 0.27676(14) 0.104(3) Uani 1 1 d GU . .
H506 H 0.9323 0.1026 0.2592 0.125 Uiso 1 1 calc R . .
N11X N 1.17133(17) 0.2427(2) 0.30895(17) 0.106(3) Uani 1 1 d GU . .
C12X C 1.2037(2) 0.2233(2) 0.28483(14) 0.106(3) Uani 1 1 d GU . .
C13X C 1.2467(2) 0.2019(2) 0.28929(16) 0.116(3) Uani 1 1 d GU . .
H507 H 1.2688 0.1886 0.2728 0.139 Uiso 1 1 calc R . .
C14X C 1.25734(17) 0.2000(2) 0.31787(19) 0.118(3) Uani 1 1 d GU . .
H508 H 1.2867 0.1854 0.3209 0.141 Uiso 1 1 calc R . .
C15X C 1.2250(2) 0.2194(3) 0.34200(15) 0.118(3) Uani 1 1 d GU . .
H509 H 1.2323 0.2180 0.3615 0.142 Uiso 1 1 calc R . .
C16X C 1.1820(2) 0.2407(2) 0.33754(15) 0.120(3) Uani 1 1 d GU . .
H510 H 1.1599 0.2540 0.3540 0.144 Uiso 1 1 calc R . .
N21X N 1.1454(2) 0.2501(2) 0.22252(15) 0.105(2) Uani 1 1 d GU . .
N22X N 1.1474(2) 0.2496(2) 0.25423(13) 0.094(2) Uani 1 1 d GU . .
C23X C 1.1914(2) 0.2266(2) 0.25821(15) 0.101(3) Uani 1 1 d GU . .
C24X C 1.21666(18) 0.2129(2) 0.22895(19) 0.106(3) Uani 1 1 d GU . .
H511 H 1.2472 0.1968 0.2249 0.127 Uiso 1 1 calc R . .
C25X C 1.1882(2) 0.2274(2) 0.20690(13) 0.104(3) Uani 1 1 d GU . .
H512 H 1.1964 0.2228 0.1855 0.125 Uiso 1 1 calc R . .
C26X C 1.1059(4) 0.2661(3) 0.2131(3) 0.101(3) Uani 1 1 d U . .
H513 H 1.1110 0.2742 0.1896 0.122 Uiso 1 1 calc R . .
H514 H 1.0870 0.2914 0.2225 0.122 Uiso 1 1 calc R . .
N31X N 1.1368(2) 0.02323(16) 0.21154(15) 0.101(2) Uani 1 1 d GU . .
C32X C 1.1259(2) 0.01954(18) 0.24455(15) 0.095(3) Uani 1 1 d GU . .
C33X C 1.1489(3) -0.0161(2) 0.26321(11) 0.107(3) Uani 1 1 d GU . .
H515 H 1.1414 -0.0187 0.2858 0.129 Uiso 1 1 calc R . .
C34X C 1.1830(2) -0.04811(18) 0.24885(17) 0.122(4) Uani 1 1 d GU . .
H516 H 1.1988 -0.0725 0.2616 0.147 Uiso 1 1 calc R . .
C35X C 1.1940(2) -0.04442(19) 0.21584(17) 0.117(3) Uani 1 1 d GU . .
H517 H 1.2173 -0.0663 0.2060 0.141 Uiso 1 1 calc R . .
C36X C 1.1709(2) -0.0087(2) 0.19719(12) 0.113(3) Uani 1 1 d GU . .
H518 H 1.1784 -0.0062 0.1746 0.135 Uiso 1 1 calc R . .
N41X N 1.0355(2) 0.11707(15) 0.25587(16) 0.099(2) Uani 1 1 d GDU . .
N42X N 1.0701(2) 0.08913(19) 0.23669(11) 0.096(2) Uani 1 1 d GU . .
C43X C 1.0905(2) 0.05267(16) 0.25714(17) 0.094(3) Uani 1 1 d GU . .
C44X C 1.0686(3) 0.0581(2) 0.28897(13) 0.103(3) Uani 1 1 d GU . .
H519 H 1.0755 0.0385 0.3075 0.123 Uiso 1 1 calc R . .
C45X C 1.0346(2) 0.0979(2) 0.28818(14) 0.105(3) Uani 1 1 d GU . .
H520 H 1.0148 0.1096 0.3061 0.127 Uiso 1 1 calc R . .
C46X C 1.0123(4) 0.1570(2) 0.2434(3) 0.108(3) Uani 1 1 d DU . .
H521 H 0.9848 0.1683 0.2588 0.130 Uiso 1 1 calc R . .
H522 H 1.0042 0.1570 0.2237 0.130 Uiso 1 1 calc R . .
C51X C 1.08086(16) 0.23795(15) 0.22182(13) 0.099(3) Uani 1 1 d GU . .
C52X C 1.10111(16) 0.19714(16) 0.23499(13) 0.092(3) Uani 1 1 d GU . .
H523 H 1.1298 0.1874 0.2392 0.110 Uiso 1 1 calc R . .
C53X C 1.07940(19) 0.17061(12) 0.24206(13) 0.093(3) Uani 1 1 d GU . .
H524 H 1.0932 0.1427 0.2511 0.112 Uiso 1 1 calc R . .
C54X C 1.03743(19) 0.18490(12) 0.23596(12) 0.093(3) Uani 1 1 d GU . .
C55X C 1.01717(15) 0.22571(12) 0.22279(9) 0.099(3) Uani 1 1 d GU . .
C56X C 1.03888(15) 0.25224(11) 0.21572(9) 0.094(3) Uani 1 1 d GU . .
C61X C 1.0186(2) 0.29306(12) 0.20256(14) 0.116(3) Uani 1 1 d GU . .
H525 H 1.0335 0.3112 0.1977 0.139 Uiso 1 1 calc R . .
C62X C 0.9767(2) 0.30735(14) 0.19645(15) 0.122(3) Uani 1 1 d GU . .
H526 H 0.9628 0.3352 0.1875 0.146 Uiso 1 1 calc R . .
C63X C 0.95494(17) 0.28082(18) 0.20352(16) 0.122(3) Uani 1 1 d GU . .
H527 H 0.9263 0.2906 0.1993 0.147 Uiso 1 1 calc R . .
C64X C 0.97520(16) 0.24000(17) 0.21669(14) 0.109(3) Uani 1 1 d GU . .
H528 H 0.9604 0.2219 0.2215 0.131 Uiso 1 1 calc R . .
B11 B 0.0335(6) 0.9255(5) 0.4080(4) 0.223(3) Uiso 1 1 d DU . .
F12 F -0.0024(3) 0.9414(3) 0.3947(2) 0.195(3) Uiso 1 1 d DU . .
F13 F 0.0697(3) 0.9093(3) 0.3862(2) 0.217(3) Uiso 1 1 d DU . .
F14 F 0.0315(4) 0.8939(3) 0.4320(3) 0.241(3) Uiso 1 1 d DU . .
F15 F 0.0382(4) 0.9541(3) 0.4195(3) 0.241(3) Uiso 1 1 d DU . .
B21 B 0.4859(5) 0.0092(5) 0.5762(4) 0.167(2) Uiso 1 1 d DU . .
F22 F 0.5199(3) -0.0248(3) 0.5672(2) 0.198(3) Uiso 1 1 d DU . .
F23 F 0.4554(2) -0.0049(2) 0.59990(17) 0.136(2) Uiso 1 1 d DU . .
F24 F 0.5005(3) 0.0260(3) 0.5951(2) 0.166(2) Uiso 1 1 d DU . .
F25 F 0.4699(3) 0.0347(3) 0.5531(2) 0.172(2) Uiso 1 1 d DU . .
B31 B 0.0948(5) 0.3786(5) 0.1740(4) 0.161(2) Uiso 1 1 d DU . .
F32 F 0.0985(3) 0.3800(2) 0.14298(18) 0.156(2) Uiso 1 1 d DU . .
F33 F 0.0625(2) 0.3653(2) 0.19149(16) 0.1325(19) Uiso 1 1 d DU . .
F34 F 0.0835(3) 0.4166(3) 0.1803(2) 0.187(3) Uiso 1 1 d DU . .
F35 F 0.1326(3) 0.3522(3) 0.1831(2) 0.172(2) Uiso 1 1 d DU . .
B41 B 0.8667(7) 0.0646(6) 0.1986(5) 0.343(4) Uiso 1 1 d DU . .
F42 F 0.8968(5) 0.0671(5) 0.2118(4) 0.341(5) Uiso 1 1 d DU . .
F43 F 0.8391(5) 0.1045(4) 0.1870(4) 0.342(5) Uiso 1 1 d DU . .
F44 F 0.8402(5) 0.0476(5) 0.2217(4) 0.344(5) Uiso 1 1 d DU . .
F45 F 0.8892(5) 0.0416(5) 0.1729(4) 0.346(5) Uiso 1 1 d DU . .
B51 B 0.9312(4) 0.5413(4) 0.1376(3) 0.1159(17) Uiso 1 1 d DU . .
F52 F 0.9131(2) 0.57991(19) 0.12123(15) 0.1195(18) Uiso 1 1 d DU . .
F53 F 0.97486(19) 0.53009(18) 0.13578(14) 0.1123(17) Uiso 1 1 d DU . .
F54 F 0.9235(2) 0.51485(19) 0.12553(15) 0.1196(18) Uiso 1 1 d DU . .
F55 F 0.9102(2) 0.5411(2) 0.16939(15) 0.1247(18) Uiso 1 1 d DU . .
B61 B 0.5793(7) 0.2529(6) 0.3270(5) 0.338(4) Uiso 1 1 d DU . .
F62 F 0.5478(5) 0.2448(5) 0.3476(4) 0.317(5) Uiso 1 1 d DU . .
F63 F 0.5934(5) 0.2772(5) 0.3373(4) 0.347(5) Uiso 1 1 d DU . .
F64 F 0.5666(6) 0.2756(5) 0.2984(4) 0.345(5) Uiso 1 1 d DU . .
F65 F 0.6142(5) 0.2196(5) 0.3193(4) 0.346(5) Uiso 1 1 d DU . .
B71 B 0.7056(7) 0.2102(6) 0.3356(5) 0.322(4) Uiso 1 1 d DU . .
F72 F 0.6821(5) 0.2528(4) 0.3261(4) 0.334(5) Uiso 1 1 d DU . .
F73 F 0.6983(5) 0.1899(5) 0.3162(4) 0.330(5) Uiso 1 1 d DU . .
F74 F 0.6942(5) 0.1987(4) 0.3665(3) 0.294(4) Uiso 1 1 d DU . .
F75 F 0.7503(4) 0.2022(5) 0.3271(4) 0.331(5) Uiso 1 1 d DU . .
B81 B 0.4498(6) 0.5623(6) 0.0969(4) 0.273(3) Uiso 1 1 d DU . .
F82 F 0.4051(4) 0.5754(4) 0.0951(3) 0.291(4) Uiso 1 1 d DU . .
F83 F 0.4502(4) 0.5957(4) 0.1032(3) 0.267(4) Uiso 1 1 d DU . .
F84 F 0.4582(4) 0.5319(4) 0.1212(3) 0.254(4) Uiso 1 1 d DU . .
F85 F 0.4737(4) 0.5532(4) 0.0691(3) 0.281(4) Uiso 1 1 d DU . .
B91 B 0.8724(7) 0.1958(6) 0.2289(5) 0.348(5) Uiso 1 1 d DU . .
F92 F 0.8609(6) 0.2347(5) 0.2350(4) 0.356(5) Uiso 1 1 d DU . .
F93 F 0.8500(6) 0.2017(5) 0.2046(4) 0.356(5) Uiso 1 1 d DU . .
F94 F 0.9136(4) 0.1782(5) 0.2210(4) 0.321(5) Uiso 1 1 d DU . .
F95 F 0.8531(6) 0.1758(5) 0.2546(4) 0.357(5) Uiso 1 1 d DU . .
B101 B 0.8737(6) 0.9607(6) 0.0798(4) 0.228(3) Uiso 1 1 d DU . .
F102 F 0.9137(3) 0.9344(3) 0.0720(3) 0.232(3) Uiso 1 1 d DU . .
F103 F 0.8442(3) 0.9467(3) 0.0791(3) 0.221(3) Uiso 1 1 d DU . .
F104 F 0.8677(3) 0.9694(3) 0.1091(2) 0.219(3) Uiso 1 1 d DU . .
F105 F 0.8667(4) 0.9961(3) 0.0595(3) 0.244(3) Uiso 1 1 d DU . .
B111 B 0.9321(6) 0.0347(5) 0.9297(4) 0.199(2) Uiso 1 1 d DU . .
F112 F 0.8903(3) 0.0392(3) 0.9396(2) 0.216(3) Uiso 1 1 d DU . .
F113 F 0.9381(3) 0.0629(3) 0.9037(2) 0.189(3) Uiso 1 1 d DU . .
F114 F 0.9473(3) 0.0395(3) 0.9528(2) 0.205(3) Uiso 1 1 d DU . .
F115 F 0.9550(3) -0.0034(3) 0.9241(2) 0.185(3) Uiso 1 1 d DU . .
B121 B 0.3731(6) 0.1534(5) 0.3573(4) 0.182(2) Uiso 1 1 d DU . .
F122 F 0.3547(3) 0.1543(3) 0.3879(2) 0.204(3) Uiso 1 1 d DU . .
F123 F 0.3993(3) 0.1142(3) 0.3552(2) 0.180(3) Uiso 1 1 d DU . .
F124 F 0.3943(3) 0.1793(2) 0.34953(18) 0.153(2) Uiso 1 1 d DU . .
F125 F 0.3477(3) 0.1663(3) 0.3366(2) 0.193(3) Uiso 1 1 d DU . .
B131 B 0.6321(6) 0.5251(5) 0.4413(4) 0.225(3) Uiso 1 1 d DU . .
F132 F 0.6625(3) 0.4898(3) 0.4300(2) 0.208(3) Uiso 1 1 d DU . .
F133 F 0.5925(3) 0.5280(4) 0.4446(3) 0.239(3) Uiso 1 1 d DU . .
F134 F 0.6401(3) 0.5563(3) 0.4231(2) 0.216(3) Uiso 1 1 d DU . .
F135 F 0.6396(4) 0.5227(4) 0.4707(3) 0.242(3) Uiso 1 1 d DU . .
B141 B 0.5525(6) 0.3569(6) 0.2004(5) 0.321(4) Uiso 1 1 d DU . .
F142 F 0.5551(5) 0.3179(4) 0.2052(4) 0.319(5) Uiso 1 1 d DU . .
F143 F 0.5259(5) 0.3769(5) 0.2239(3) 0.320(5) Uiso 1 1 d DU . .
F144 F 0.5386(5) 0.3781(5) 0.1717(3) 0.326(5) Uiso 1 1 d DU . .
F145 F 0.5961(4) 0.3537(5) 0.1976(4) 0.323(5) Uiso 1 1 d DU . .
B151 B 0.3290(7) 0.2464(7) 0.5446(5) 0.434(6) Uiso 1 1 d DU . .
F152 F 0.3716(6) 0.2432(7) 0.5426(5) 0.428(7) Uiso 1 1 d DU . .
F153 F 0.3030(7) 0.2854(5) 0.5294(5) 0.431(7) Uiso 1 1 d DU . .
F154 F 0.3293(7) 0.2139(6) 0.5324(5) 0.429(7) Uiso 1 1 d DU . .
F155 F 0.3077(7) 0.2443(7) 0.5778(4) 0.447(7) Uiso 1 1 d DU . .
B161 B 0.7303(7) 0.3568(6) 0.2336(5) 0.325(4) Uiso 1 1 d DU . .
F162 F 0.7390(5) 0.3390(5) 0.2641(3) 0.332(5) Uiso 1 1 d DU . .
F163 F 0.7672(5) 0.3355(5) 0.2121(4) 0.329(5) Uiso 1 1 d DU . .
F164 F 0.7181(5) 0.3978(4) 0.2280(4) 0.300(4) Uiso 1 1 d DU . .
F165 F 0.6946(5) 0.3471(5) 0.2309(4) 0.340(5) Uiso 1 1 d DU . .
B171 B 0.9024(7) 0.2016(7) 0.3136(5) 0.391(6) Uiso 1 1 d DU . .
F172 F 0.8710(6) 0.1895(6) 0.3137(5) 0.390(6) Uiso 1 1 d DU . .
F173 F 0.8813(6) 0.2386(5) 0.3259(5) 0.397(6) Uiso 1 1 d DU . .
F174 F 0.9231(6) 0.2102(6) 0.2828(4) 0.396(6) Uiso 1 1 d DU . .
F175 F 0.9327(6) 0.1751(5) 0.3297(4) 0.385(6) Uiso 1 1 d DU . .
B181 B 0.2987(6) 0.1866(6) 0.1555(5) 0.306(4) Uiso 1 1 d DU . .
F182 F 0.3407(4) 0.1692(5) 0.1383(4) 0.312(4) Uiso 1 1 d DU . .
F183 F 0.2912(5) 0.1537(4) 0.1780(3) 0.321(4) Uiso 1 1 d DU . .
F184 F 0.2950(5) 0.2161(4) 0.1702(3) 0.295(4) Uiso 1 1 d DU . .
F185 F 0.2690(4) 0.2012(4) 0.1355(3) 0.294(4) Uiso 1 1 d DU . .
B191 B 0.7254(7) 0.3722(7) 0.1339(5) 0.412(6) Uiso 1 1 d DU . .
F192 F 0.7427(7) 0.3912(6) 0.1474(5) 0.418(6) Uiso 1 1 d DU . .
F193 F 0.7042(7) 0.3522(6) 0.1572(4) 0.405(6) Uiso 1 1 d DU . .
F194 F 0.7616(6) 0.3436(6) 0.1174(5) 0.419(6) Uiso 1 1 d DU . .
F195 F 0.7020(6) 0.4009(6) 0.1137(5) 0.408(6) Uiso 1 1 d DU . .
B201 B 0.7938(7) 0.0894(7) 0.3322(5) 0.417(6) Uiso 1 1 d DU . .
F202 F 0.8134(7) 0.1184(6) 0.3194(5) 0.417(6) Uiso 1 1 d DU . .
F203 F 0.8028(7) 0.0655(6) 0.3075(5) 0.424(6) Uiso 1 1 d DU . .
F204 F 0.8087(7) 0.0629(6) 0.3584(4) 0.403(6) Uiso 1 1 d DU . .
F205 F 0.7472(5) 0.1115(6) 0.3388(5) 0.421(6) Uiso 1 1 d DU . .
B211 B 0.5733(6) 0.3844(6) 0.5373(4) 0.256(3) Uiso 1 1 d DU . .
F212 F 0.5654(4) 0.3768(4) 0.5125(3) 0.237(3) Uiso 1 1 d DU . .
F213 F 0.5538(4) 0.4255(3) 0.5396(3) 0.257(4) Uiso 1 1 d DU . .
F214 F 0.6185(4) 0.3728(4) 0.5332(3) 0.256(4) Uiso 1 1 d DU . .
F215 F 0.5584(4) 0.3632(4) 0.5649(3) 0.269(4) Uiso 1 1 d DU . .
B221 B 0.8901(7) 0.7158(6) 0.3370(5) 0.353(5) Uiso 1 1 d DU . .
F222 F 0.9079(6) 0.6732(4) 0.3438(4) 0.354(5) Uiso 1 1 d DU . .
F223 F 0.8490(5) 0.7291(5) 0.3341(4) 0.347(5) Uiso 1 1 d DU . .
F224 F 0.9134(6) 0.7264(5) 0.3085(4) 0.362(5) Uiso 1 1 d DU . .
F225 F 0.8932(6) 0.7311(5) 0.3601(4) 0.350(5) Uiso 1 1 d DU . .
C11Z C 0.0422(3) 0.4622(3) 0.0877(2) 0.091(3) Uani 1 1 d DU . .
H529 H 0.0230 0.4861 0.0983 0.137 Uiso 1 1 calc R . .
H530 H 0.0642 0.4692 0.0707 0.137 Uiso 1 1 calc R . .
H531 H 0.0568 0.4393 0.1033 0.137 Uiso 1 1 calc R . .
C12Z C 0.0158(3) 0.4501(3) 0.0741(2) 0.090(3) Uani 1 1 d DU . .
N13Z N -0.0080(3) 0.4412(3) 0.0665(2) 0.123(3) Uani 1 1 d DU . .
C21Z C 0.0718(4) 0.3360(4) 0.1058(3) 0.137(4) Uani 1 1 d DU . .
H532 H 0.0954 0.3158 0.0931 0.206 Uiso 1 1 calc R . .
H533 H 0.0781 0.3310 0.1270 0.206 Uiso 1 1 calc R . .
H534 H 0.0695 0.3637 0.0952 0.206 Uiso 1 1 calc R . .
C22Z C 0.0304(4) 0.3321(4) 0.1086(3) 0.108(4) Uani 1 1 d DU . .
N23Z N -0.0019(3) 0.3304(3) 0.1092(2) 0.126(3) Uani 1 1 d DU . .
C31Z C 0.2155(5) 0.3019(4) 0.1324(4) 0.157(5) Uani 1 1 d DU . .
H535 H 0.2300 0.3094 0.1107 0.236 Uiso 1 1 calc R . .
H536 H 0.2377 0.2821 0.1448 0.236 Uiso 1 1 calc R . .
H537 H 0.1987 0.3266 0.1425 0.236 Uiso 1 1 calc R . .
C32Z C 0.1855(5) 0.2831(4) 0.1312(3) 0.143(5) Uani 1 1 d DU . .
N33Z N 0.1645(4) 0.2661(3) 0.1295(3) 0.140(4) Uani 1 1 d DU . .
C41Z C 0.0368(5) 0.4071(4) 0.8148(2) 0.139(5) Uani 1 1 d DU . .
H538 H 0.0627 0.3867 0.8038 0.208 Uiso 1 1 calc R . .
H539 H 0.0437 0.4300 0.8159 0.208 Uiso 1 1 calc R . .
H540 H 0.0129 0.4173 0.8031 0.208 Uiso 1 1 calc R . .
C42Z C 0.0236(4) 0.3882(3) 0.8465(2) 0.105(3) Uani 1 1 d DU . .
N43Z N 0.0127(3) 0.3737(3) 0.8715(2) 0.110(3) Uani 1 1 d DU . .
C51Z C 0.9785(3) 0.4233(4) 0.1570(2) 0.115(4) Uani 1 1 d DU . .
H541 H 0.9795 0.4058 0.1431 0.172 Uiso 1 1 calc R . .
H542 H 1.0077 0.4146 0.1616 0.172 Uiso 1 1 calc R . .
H543 H 0.9689 0.4519 0.1463 0.172 Uiso 1 1 calc R . .
C52Z C 0.9481(3) 0.4199(4) 0.1863(2) 0.098(3) Uani 1 1 d DU . .
N53Z N 0.9243(3) 0.4164(3) 0.2099(2) 0.130(4) Uani 1 1 d DU . .
C61Z C 0.4719(5) 0.1144(4) 0.4003(4) 0.177(6) Uani 1 1 d DU . .
H544 H 0.4409 0.1187 0.4050 0.266 Uiso 1 1 calc R . .
H545 H 0.4850 0.0982 0.4190 0.266 Uiso 1 1 calc R . .
H546 H 0.4872 0.0997 0.3821 0.266 Uiso 1 1 calc R . .
C62Z C 0.4759(4) 0.1538(4) 0.3929(3) 0.121(4) Uani 1 1 d DU . .
N63Z N 0.4807(3) 0.1846(3) 0.3874(2) 0.122(3) Uani 1 1 d DU . .
C71Z C 0.9339(6) 0.0045(7) 0.4408(5) 0.255(10) Uani 1 1 d DU . .
H547 H 0.9329 0.0300 0.4451 0.382 Uiso 1 1 calc R . .
H548 H 0.9631 -0.0102 0.4289 0.382 Uiso 1 1 calc R . .
H549 H 0.9280 -0.0128 0.4610 0.382 Uiso 1 1 calc R . .
C72Z C 0.9012(5) 0.0144(5) 0.4222(4) 0.159(6) Uani 1 1 d DU . .
N73Z N 0.8772(4) 0.0173(4) 0.4070(3) 0.163(5) Uani 1 1 d DU . .
C81Z C 0.6102(6) 0.4298(6) 0.4632(6) 0.274(10) Uani 1 1 d DU . .
H550 H 0.5963 0.4155 0.4819 0.411 Uiso 1 1 calc R . .
H551 H 0.5891 0.4465 0.4492 0.411 Uiso 1 1 calc R . .
H552 H 0.6195 0.4477 0.4701 0.411 Uiso 1 1 calc R . .
C82Z C 0.6490(6) 0.3992(6) 0.4458(5) 0.228(9) Uani 1 1 d DU . .
N83Z N 0.6811(5) 0.3751(5) 0.4332(4) 0.199(6) Uani 1 1 d DU . .
C91Z C 0.4923(5) 0.0460(5) 0.3356(4) 0.178(6) Uani 1 1 d DU . .
H553 H 0.4941 0.0312 0.3573 0.268 Uiso 1 1 calc R . .
H554 H 0.4912 0.0286 0.3225 0.268 Uiso 1 1 calc R . .
H555 H 0.4658 0.0713 0.3360 0.268 Uiso 1 1 calc R . .
C92Z C 0.5305(4) 0.0564(4) 0.3221(3) 0.140(5) Uani 1 1 d DU . .
N93Z N 0.5617(4) 0.0628(4) 0.3121(3) 0.158(5) Uani 1 1 d DU . .
C11Y C 0.1810(7) 0.1282(5) 0.0245(5) 0.236(10) Uani 1 1 d DU . .
H556 H 0.1590 0.1233 0.0179 0.355 Uiso 1 1 calc R . .
H557 H 0.2066 0.1025 0.0268 0.355 Uiso 1 1 calc R . .
H558 H 0.1898 0.1488 0.0085 0.355 Uiso 1 1 calc R . .
C12Y C 0.1624(7) 0.1433(6) 0.0549(5) 0.224(9) Uani 1 1 d DU . .
N13Y N 0.1536(8) 0.1604(6) 0.0766(5) 0.286(10) Uani 1 1 d DU . .
C21Y C 0.1446(5) 0.4711(4) 0.1231(3) 0.151(6) Uani 1 1 d DU . .
H559 H 0.1423 0.4524 0.1120 0.226 Uiso 1 1 calc R . .
H560 H 0.1658 0.4554 0.1372 0.226 Uiso 1 1 calc R . .
H561 H 0.1545 0.4914 0.1075 0.226 Uiso 1 1 calc R . .
C22Y C 0.1026(6) 0.4920(5) 0.1416(4) 0.187(7) Uani 1 1 d DU . .
N23Y N 0.0716(7) 0.5075(6) 0.1611(5) 0.273(9) Uani 1 1 d DU . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0673(4) 0.0670(4) 0.0549(4) -0.0073(3) -0.0052(3) -0.0361(3)
Cd2 0.0801(5) 0.0608(4) 0.0685(4) -0.0117(3) -0.0107(3) -0.0332(4)
Cd3 0.0599(4) 0.0789(5) 0.0714(4) 0.0088(3) -0.0193(3) -0.0246(4)
Cd4 0.0752(5) 0.0932(5) 0.0842(5) 0.0025(4) -0.0341(4) -0.0270(4)
Cd5 0.0881(5) 0.1016(6) 0.0738(5) -0.0093(4) -0.0210(4) -0.0531(4)
Cd6 0.0820(5) 0.0779(5) 0.0724(4) 0.0001(3) -0.0232(4) -0.0408(4)
Cd7 0.1728(9) 0.1441(8) 0.0651(5) 0.0113(5) -0.0337(5) -0.1108(7)
Cd8 0.1122(6) 0.0953(6) 0.0802(5) -0.0224(4) -0.0057(4) -0.0422(5)
Cd9 0.0953(6) 0.0646(4) 0.1004(6) -0.0083(4) -0.0362(4) -0.0214(4)
Cd10 0.0828(5) 0.1107(6) 0.0700(5) -0.0284(4) -0.0100(4) -0.0161(5)
Cd11 0.1248(7) 0.0868(5) 0.0785(5) -0.0105(4) -0.0193(5) -0.0397(5)
Cd12 0.0912(5) 0.1158(6) 0.0944(6) -0.0136(5) -0.0312(4) -0.0575(5)
Cd13 0.0825(6) 0.2031(11) 0.0632(5) -0.0077(6) -0.0073(4) -0.0488(6)
Cd14 0.0858(5) 0.1292(7) 0.0787(5) -0.0192(5) -0.0265(4) -0.0418(5)
Cd15 0.0971(6) 0.1149(6) 0.0572(4) 0.0114(4) -0.0047(4) -0.0231(5)
Cd16 0.1556(8) 0.0729(5) 0.0850(5) -0.0110(4) -0.0390(5) -0.0438(5)
N11A 0.078(5) 0.112(5) 0.065(4) -0.018(4) -0.015(4) -0.045(4)
C12A 0.079(5) 0.103(6) 0.056(5) -0.016(4) 0.000(4) -0.051(4)
C13A 0.081(6) 0.133(7) 0.076(6) -0.019(5) 0.014(5) -0.056(5)
C14A 0.083(6) 0.161(9) 0.095(7) -0.020(6) 0.010(6) -0.042(6)
C15A 0.083(6) 0.151(8) 0.081(6) -0.010(6) -0.005(5) -0.031(6)
C16A 0.076(5) 0.120(7) 0.069(5) -0.024(5) 0.002(5) -0.037(5)
N21A 0.113(5) 0.070(4) 0.062(4) -0.004(3) -0.016(4) -0.040(4)
N22A 0.096(5) 0.068(4) 0.053(4) -0.006(3) -0.003(4) -0.046(4)
C23A 0.093(5) 0.086(5) 0.061(5) -0.011(4) -0.002(4) -0.052(4)
C24A 0.128(7) 0.089(6) 0.073(6) -0.009(5) 0.005(5) -0.069(5)
C25A 0.126(7) 0.065(5) 0.072(5) -0.014(4) 0.009(5) -0.052(5)
C26A 0.089(5) 0.072(5) 0.071(5) -0.003(4) -0.015(5) -0.037(5)
N31A 0.082(5) 0.079(5) 0.075(5) -0.023(4) 0.001(4) -0.038(4)
C32A 0.077(5) 0.072(5) 0.063(5) -0.029(4) 0.004(4) -0.044(4)
C33A 0.078(5) 0.105(6) 0.076(5) -0.045(5) 0.004(4) -0.047(5)
C34A 0.094(6) 0.102(6) 0.101(6) -0.051(5) 0.003(5) -0.054(5)
C35A 0.086(6) 0.096(6) 0.115(7) -0.038(5) 0.005(5) -0.046(5)
C36A 0.083(6) 0.071(5) 0.104(6) -0.028(5) 0.002(5) -0.031(5)
N41A 0.081(4) 0.063(4) 0.074(4) -0.005(3) -0.012(3) -0.037(4)
N42A 0.072(4) 0.058(4) 0.080(4) -0.017(3) -0.011(3) -0.033(3)
C43A 0.072(5) 0.072(5) 0.069(5) -0.019(4) -0.005(4) -0.032(4)
C44A 0.095(6) 0.072(5) 0.064(5) -0.010(4) -0.022(4) -0.029(5)
C45A 0.094(6) 0.077(5) 0.075(5) -0.004(4) -0.019(5) -0.035(5)
C46A 0.085(5) 0.069(5) 0.080(5) 0.000(4) -0.027(4) -0.050(4)
C51A 0.087(5) 0.054(4) 0.063(5) 0.008(3) -0.017(4) -0.041(4)
C52A 0.072(5) 0.054(5) 0.074(5) -0.002(4) -0.018(4) -0.030(4)
C53A 0.090(5) 0.056(5) 0.064(5) 0.008(4) -0.029(4) -0.036(4)
C54A 0.076(5) 0.058(4) 0.071(5) 0.003(4) -0.025(4) -0.033(4)
C55A 0.077(5) 0.050(4) 0.082(5) -0.005(4) -0.012(4) -0.037(4)
C56A 0.081(5) 0.058(4) 0.073(5) -0.001(4) -0.021(4) -0.039(4)
C61A 0.089(5) 0.059(5) 0.090(6) -0.007(4) -0.030(5) -0.040(4)
C62A 0.089(6) 0.061(5) 0.112(6) -0.009(4) -0.040(5) -0.039(5)
C63A 0.081(6) 0.060(5) 0.112(7) -0.010(5) -0.016(5) -0.030(5)
C64A 0.075(5) 0.052(5) 0.107(6) -0.008(4) -0.025(5) -0.032(4)
N11B 0.129(6) 0.055(4) 0.085(5) 0.001(4) -0.037(5) -0.035(4)
C12B 0.124(6) 0.045(4) 0.080(5) 0.001(4) -0.045(5) -0.029(5)
C13B 0.172(8) 0.061(5) 0.086(6) -0.016(5) -0.060(6) -0.024(6)
C14B 0.179(9) 0.058(5) 0.094(6) 0.014(4) -0.077(6) -0.051(6)
C15B 0.164(8) 0.068(6) 0.109(7) 0.011(5) -0.074(6) -0.046(6)
C16B 0.143(7) 0.066(5) 0.094(6) -0.009(5) -0.050(6) -0.045(6)
N21B 0.094(5) 0.097(5) 0.081(5) 0.010(4) -0.016(4) -0.022(4)
N22B 0.089(5) 0.064(4) 0.076(5) 0.004(4) -0.019(4) -0.023(4)
C23B 0.111(6) 0.058(5) 0.064(5) -0.004(4) -0.037(4) -0.012(5)
C24B 0.118(7) 0.089(6) 0.068(6) -0.002(5) -0.018(5) -0.009(6)
C25B 0.108(7) 0.111(7) 0.070(6) 0.005(5) -0.013(5) -0.010(6)
C26B 0.094(6) 0.089(6) 0.101(6) -0.003(5) -0.019(5) -0.040(5)
N31B 0.086(5) 0.078(5) 0.087(5) 0.018(4) -0.034(4) -0.026(4)
C32B 0.094(5) 0.085(5) 0.088(6) 0.024(5) -0.051(5) -0.037(4)
C33B 0.124(7) 0.085(6) 0.095(6) 0.016(5) -0.043(6) -0.030(5)
C34B 0.127(8) 0.082(6) 0.095(7) 0.016(5) -0.024(6) -0.020(5)
C35B 0.114(7) 0.090(6) 0.111(7) 0.014(6) -0.026(6) -0.010(6)
C36B 0.097(6) 0.085(6) 0.122(7) 0.017(6) -0.022(6) -0.018(5)
N41B 0.078(5) 0.111(5) 0.080(5) 0.000(4) -0.023(4) -0.045(4)
N42B 0.079(4) 0.096(5) 0.062(4) 0.004(4) -0.024(4) -0.036(4)
C43B 0.080(5) 0.102(5) 0.059(5) 0.017(4) -0.026(4) -0.045(4)
C44B 0.092(6) 0.112(6) 0.064(5) 0.021(5) -0.025(4) -0.070(5)
C45B 0.097(6) 0.126(7) 0.079(6) 0.002(5) -0.034(5) -0.058(5)
C46B 0.072(6) 0.093(6) 0.089(6) -0.007(5) 0.002(5) -0.040(5)
C51B 0.079(5) 0.080(5) 0.103(6) 0.000(5) -0.004(5) -0.037(5)
C52B 0.076(5) 0.074(5) 0.084(6) -0.006(4) -0.007(4) -0.038(5)
C53B 0.064(5) 0.081(5) 0.077(5) 0.002(4) -0.003(4) -0.038(4)
C54B 0.057(5) 0.085(5) 0.079(5) -0.020(4) 0.004(4) -0.028(4)
C55B 0.062(5) 0.081(5) 0.117(6) -0.026(5) 0.005(4) -0.035(4)
C56B 0.066(5) 0.081(5) 0.126(7) -0.011(5) -0.004(5) -0.040(5)
C61B 0.074(6) 0.084(6) 0.160(8) -0.024(6) -0.008(6) -0.032(5)
C62B 0.081(7) 0.090(7) 0.209(10) -0.029(6) -0.009(6) -0.039(6)
C63B 0.078(6) 0.105(7) 0.199(10) -0.046(7) -0.011(6) -0.036(6)
C64B 0.065(6) 0.105(6) 0.168(8) -0.038(6) -0.003(6) -0.038(5)
N11C 0.069(4) 0.065(4) 0.065(4) -0.002(3) -0.008(3) -0.042(3)
C12C 0.071(4) 0.064(5) 0.054(4) 0.003(4) -0.013(4) -0.039(4)
C13C 0.070(5) 0.062(5) 0.066(5) 0.005(4) -0.012(4) -0.032(4)
C14C 0.064(5) 0.077(5) 0.063(5) 0.003(4) -0.003(4) -0.038(4)
C15C 0.064(5) 0.078(5) 0.076(5) 0.011(4) -0.010(4) -0.038(4)
C16C 0.072(5) 0.068(5) 0.057(5) 0.005(4) -0.022(4) -0.039(4)
N21C 0.060(4) 0.085(4) 0.064(4) -0.011(3) -0.012(3) -0.038(3)
N22C 0.072(4) 0.065(4) 0.058(4) 0.006(3) -0.017(3) -0.038(3)
C23C 0.069(4) 0.058(4) 0.055(4) -0.005(3) -0.015(4) -0.034(4)
C24C 0.072(5) 0.071(5) 0.048(4) -0.009(4) 0.005(4) -0.039(4)
C25C 0.078(5) 0.089(6) 0.070(5) -0.014(4) -0.014(4) -0.038(5)
C26C 0.060(5) 0.099(6) 0.084(6) -0.017(5) -0.009(4) -0.027(4)
N31C 0.059(4) 0.083(5) 0.093(5) 0.018(4) -0.007(4) -0.023(4)
C32C 0.053(5) 0.101(6) 0.087(6) 0.018(5) 0.000(4) -0.023(5)
C33C 0.068(6) 0.103(7) 0.109(7) 0.032(6) 0.003(5) -0.015(6)
C34C 0.082(6) 0.096(7) 0.119(8) 0.021(6) 0.015(6) -0.008(6)
C35C 0.094(7) 0.086(6) 0.135(8) -0.009(6) 0.008(6) -0.007(6)
C36C 0.080(6) 0.080(6) 0.116(7) 0.006(5) -0.005(5) -0.021(5)
N41C 0.109(6) 0.158(6) 0.073(5) -0.004(5) 0.008(4) -0.098(5)
N42C 0.088(5) 0.146(6) 0.070(5) -0.001(5) 0.002(4) -0.069(5)
C43C 0.089(6) 0.134(6) 0.071(5) 0.017(5) -0.011(5) -0.065(5)
C44C 0.113(7) 0.183(8) 0.079(6) 0.021(7) -0.024(6) -0.079(7)
C45C 0.120(8) 0.192(9) 0.078(6) 0.003(6) -0.003(5) -0.094(7)
C46C 0.126(8) 0.139(7) 0.098(7) -0.027(6) 0.021(6) -0.073(6)
C51C 0.071(5) 0.089(5) 0.075(5) -0.028(4) -0.010(4) -0.041(4)
C52C 0.068(5) 0.103(6) 0.061(5) -0.026(4) 0.000(4) -0.045(5)
C53C 0.081(5) 0.102(6) 0.088(6) -0.021(5) -0.006(5) -0.059(5)
C54C 0.089(6) 0.130(6) 0.101(6) -0.031(5) 0.008(5) -0.068(5)
C55C 0.069(5) 0.120(6) 0.132(7) -0.048(6) 0.008(5) -0.056(5)
C56C 0.066(5) 0.101(6) 0.117(6) -0.037(5) 0.005(5) -0.042(4)
C61C 0.068(5) 0.110(6) 0.149(8) -0.037(6) -0.015(6) -0.027(5)
C62C 0.080(6) 0.119(8) 0.186(10) -0.065(7) -0.007(7) -0.021(6)
C63C 0.087(7) 0.135(8) 0.211(10) -0.073(8) 0.000(7) -0.030(6)
C64C 0.079(6) 0.132(7) 0.185(9) -0.064(7) 0.010(6) -0.052(6)
N11D 0.124(6) 0.063(5) 0.125(6) 0.000(5) -0.069(5) -0.023(4)
C12D 0.109(6) 0.069(5) 0.130(6) -0.001(5) -0.076(5) -0.014(5)
C13D 0.120(7) 0.086(6) 0.157(8) -0.016(7) -0.075(7) -0.023(6)
C14D 0.161(9) 0.114(8) 0.162(8) -0.033(7) -0.095(8) -0.017(7)
C15D 0.158(9) 0.117(8) 0.141(8) -0.020(7) -0.084(7) -0.005(7)
C16D 0.130(8) 0.089(6) 0.124(7) -0.009(6) -0.076(6) -0.014(6)
N21D 0.085(5) 0.076(5) 0.132(6) 0.000(5) -0.027(5) -0.029(4)
N22D 0.085(5) 0.066(5) 0.126(6) -0.008(5) -0.037(5) -0.014(4)
C23D 0.079(5) 0.070(5) 0.138(6) -0.011(5) -0.059(5) -0.020(4)
C24D 0.083(6) 0.095(7) 0.159(8) -0.005(7) -0.039(6) -0.024(5)
C25D 0.080(6) 0.088(6) 0.154(8) 0.005(6) -0.021(6) -0.037(5)
C26D 0.094(7) 0.104(7) 0.120(7) -0.014(6) -0.018(5) -0.040(5)
N31D 0.083(5) 0.107(6) 0.104(6) -0.027(4) -0.052(4) -0.026(4)
C32D 0.079(6) 0.127(6) 0.104(6) -0.021(5) -0.044(5) -0.013(5)
C33D 0.076(6) 0.131(7) 0.123(7) -0.044(6) -0.051(6) -0.004(6)
C34D 0.090(7) 0.119(7) 0.142(8) -0.048(6) -0.065(6) -0.020(6)
C35D 0.101(7) 0.102(6) 0.151(8) -0.042(6) -0.060(6) -0.036(6)
C36D 0.086(6) 0.094(6) 0.107(7) -0.030(5) -0.052(5) -0.018(5)
N41D 0.079(5) 0.175(7) 0.100(6) 0.020(6) -0.024(4) -0.032(6)
N42D 0.073(5) 0.145(7) 0.093(5) 0.013(5) -0.031(4) -0.043(5)
C43D 0.065(6) 0.140(7) 0.087(6) -0.002(6) -0.025(4) -0.007(5)
C44D 0.090(7) 0.177(9) 0.106(7) 0.017(7) -0.013(6) 0.004(7)
C45D 0.078(7) 0.178(9) 0.111(8) 0.017(7) -0.011(6) 0.001(7)
C46D 0.097(7) 0.175(8) 0.117(7) 0.043(7) -0.032(6) -0.066(7)
C51D 0.091(6) 0.129(6) 0.092(6) 0.013(5) -0.018(5) -0.070(5)
C52D 0.083(6) 0.129(7) 0.076(6) 0.002(5) -0.015(5) -0.059(6)
C53D 0.076(6) 0.132(7) 0.103(7) 0.011(6) -0.015(5) -0.054(5)
C54D 0.100(6) 0.166(7) 0.095(6) 0.027(6) -0.033(5) -0.072(6)
C55D 0.138(7) 0.168(7) 0.094(6) 0.032(6) -0.039(5) -0.106(6)
C56D 0.137(7) 0.144(7) 0.098(6) 0.019(6) -0.023(5) -0.107(6)
C61D 0.174(9) 0.163(8) 0.112(8) 0.013(7) -0.028(6) -0.129(7)
C62D 0.201(10) 0.184(9) 0.110(8) 0.027(7) -0.040(7) -0.139(8)
C63D 0.193(9) 0.205(10) 0.135(8) 0.033(8) -0.053(7) -0.155(8)
C64D 0.173(9) 0.201(9) 0.118(8) 0.032(8) -0.047(7) -0.131(8)
N11E 0.132(6) 0.108(6) 0.079(5) -0.012(4) -0.016(4) -0.083(5)
C12E 0.128(7) 0.096(6) 0.076(5) -0.017(5) -0.013(5) -0.069(5)
C13E 0.172(8) 0.101(6) 0.084(6) -0.018(5) -0.013(6) -0.073(6)
C14E 0.196(10) 0.107(7) 0.100(7) -0.007(6) -0.019(6) -0.099(7)
C15E 0.202(9) 0.112(7) 0.103(7) -0.014(6) -0.029(6) -0.097(7)
C16E 0.168(8) 0.114(7) 0.103(7) -0.007(6) -0.034(6) -0.088(7)
N21E 0.086(5) 0.100(5) 0.085(5) -0.026(4) -0.011(4) -0.045(4)
N22E 0.087(5) 0.101(5) 0.070(4) -0.021(4) -0.011(4) -0.048(4)
C23E 0.088(6) 0.095(5) 0.079(5) -0.016(5) -0.017(4) -0.042(5)
C24E 0.095(6) 0.097(6) 0.104(7) -0.013(5) -0.028(5) -0.030(5)
C25E 0.095(6) 0.114(7) 0.099(7) -0.014(6) -0.018(5) -0.045(6)
C26E 0.081(6) 0.098(6) 0.101(6) -0.014(5) -0.022(5) -0.055(5)
N31E 0.118(6) 0.091(5) 0.075(5) 0.007(4) -0.021(4) -0.057(5)
C32E 0.113(6) 0.073(5) 0.077(5) 0.004(4) -0.011(5) -0.051(5)
C33E 0.132(7) 0.094(6) 0.076(6) 0.000(5) 0.002(5) -0.046(6)
C34E 0.147(8) 0.089(6) 0.086(6) -0.002(5) -0.002(6) -0.050(7)
C35E 0.145(8) 0.108(7) 0.075(6) 0.011(5) -0.016(6) -0.042(7)
C36E 0.139(7) 0.103(7) 0.083(6) 0.017(5) -0.034(5) -0.064(6)
N41E 0.074(4) 0.085(5) 0.082(4) -0.013(4) -0.023(4) -0.026(4)
N42E 0.086(5) 0.075(5) 0.087(5) -0.020(4) -0.008(4) -0.035(4)
C43E 0.090(5) 0.073(5) 0.084(5) -0.001(4) -0.021(4) -0.042(4)
C44E 0.080(6) 0.111(7) 0.110(6) -0.011(5) -0.014(5) -0.054(5)
C45E 0.071(5) 0.106(6) 0.097(6) -0.017(5) -0.022(5) -0.037(5)
C46E 0.085(6) 0.087(6) 0.068(5) 0.002(4) -0.031(4) -0.019(5)
C51E 0.066(5) 0.095(5) 0.076(5) -0.010(4) -0.025(4) -0.040(4)
C52E 0.069(5) 0.077(5) 0.084(5) -0.004(4) -0.033(4) -0.037(4)
C53E 0.066(5) 0.083(5) 0.079(5) -0.007(4) -0.026(4) -0.036(4)
C54E 0.069(5) 0.082(5) 0.074(5) 0.001(4) -0.033(4) -0.035(4)
C55E 0.075(5) 0.080(5) 0.075(5) 0.003(4) -0.034(4) -0.040(4)
C56E 0.097(6) 0.095(5) 0.071(5) -0.013(4) -0.029(4) -0.053(5)
C61E 0.113(6) 0.109(6) 0.073(5) -0.014(5) -0.033(5) -0.061(6)
C62E 0.120(7) 0.113(7) 0.078(6) -0.005(5) -0.027(5) -0.059(6)
C63E 0.117(7) 0.095(6) 0.082(6) 0.008(5) -0.036(5) -0.054(5)
C64E 0.098(6) 0.088(5) 0.076(5) 0.011(5) -0.033(5) -0.049(5)
N11F 0.092(6) 0.200(8) 0.068(5) 0.005(5) -0.017(4) -0.072(6)
C12F 0.068(5) 0.212(8) 0.069(6) 0.014(6) -0.015(5) -0.064(6)
C13F 0.077(6) 0.258(11) 0.081(7) 0.015(7) -0.020(5) -0.065(7)
C14F 0.101(8) 0.285(12) 0.098(8) -0.013(8) -0.029(6) -0.077(8)
C15F 0.118(8) 0.271(11) 0.108(8) -0.027(8) -0.028(6) -0.078(8)
C16F 0.120(8) 0.231(10) 0.099(8) -0.011(7) -0.033(6) -0.085(8)
N21F 0.091(6) 0.112(6) 0.111(6) 0.022(5) -0.007(5) -0.016(5)
N22F 0.074(5) 0.139(6) 0.073(5) 0.024(5) -0.012(4) -0.040(5)
C23F 0.052(5) 0.172(7) 0.083(6) 0.033(6) -0.011(4) -0.043(5)
C24F 0.070(6) 0.169(9) 0.124(8) 0.058(7) -0.012(6) -0.027(6)
C25F 0.075(6) 0.146(8) 0.135(9) 0.045(7) 0.005(6) -0.007(6)
C26F 0.137(8) 0.094(7) 0.079(7) 0.010(5) 0.002(6) -0.014(6)
N31F 0.082(5) 0.096(5) 0.073(5) 0.001(4) -0.022(4) -0.055(4)
C32F 0.083(5) 0.091(5) 0.081(5) -0.002(4) -0.022(4) -0.046(5)
C33F 0.072(5) 0.119(6) 0.077(5) -0.022(5) -0.026(4) -0.047(5)
C34F 0.085(6) 0.133(7) 0.072(6) -0.002(5) -0.021(5) -0.066(6)
C35F 0.102(6) 0.111(6) 0.068(5) 0.011(5) -0.028(5) -0.071(5)
C36F 0.093(6) 0.106(6) 0.070(5) 0.003(5) -0.020(4) -0.067(5)
N41F 0.122(6) 0.078(5) 0.089(5) -0.006(4) -0.037(4) -0.042(4)
N42F 0.089(5) 0.078(4) 0.087(5) -0.002(4) -0.036(4) -0.047(4)
C43F 0.077(5) 0.094(5) 0.088(5) -0.008(4) -0.039(4) -0.040(5)
C44F 0.107(7) 0.103(6) 0.105(6) -0.016(5) -0.039(6) -0.048(6)
C45F 0.128(7) 0.093(6) 0.098(6) -0.026(5) -0.042(6) -0.038(6)
C46F 0.158(8) 0.074(6) 0.066(5) 0.007(4) -0.036(6) -0.040(6)
C51F 0.140(7) 0.075(5) 0.073(5) -0.008(5) -0.006(5) -0.022(5)
C52F 0.115(7) 0.089(6) 0.074(6) -0.014(5) -0.006(5) -0.019(6)
C53F 0.128(7) 0.076(6) 0.056(5) -0.015(5) 0.000(5) -0.023(5)
C54F 0.152(7) 0.066(5) 0.070(5) 0.006(4) -0.031(5) -0.036(5)
C55F 0.194(8) 0.080(6) 0.076(5) 0.013(5) -0.035(6) -0.051(6)
C56F 0.200(8) 0.079(6) 0.078(6) 0.003(5) -0.031(6) -0.054(6)
C61F 0.248(11) 0.103(7) 0.083(6) 0.015(6) -0.031(7) -0.077(7)
C62F 0.283(12) 0.128(8) 0.084(7) 0.018(7) -0.035(8) -0.090(8)
C63F 0.284(12) 0.134(8) 0.085(7) 0.006(6) -0.052(8) -0.101(8)
C64F 0.240(10) 0.114(7) 0.084(6) 0.006(6) -0.051(7) -0.088(7)
N11G 0.155(7) 0.162(7) 0.088(6) -0.022(5) -0.023(5) -0.094(6)
C12G 0.142(7) 0.147(7) 0.084(6) -0.027(5) -0.005(5) -0.087(6)
C13G 0.141(8) 0.153(8) 0.108(7) -0.040(6) 0.000(6) -0.096(7)
C14G 0.147(8) 0.183(9) 0.107(8) -0.040(7) -0.011(7) -0.094(7)
C15G 0.160(9) 0.203(10) 0.114(8) -0.029(7) -0.039(7) -0.103(7)
C16G 0.158(8) 0.180(9) 0.099(7) -0.013(7) -0.033(6) -0.105(7)
N21G 0.140(6) 0.088(5) 0.089(5) -0.014(4) -0.007(5) -0.059(5)
N22G 0.129(6) 0.082(5) 0.085(5) -0.011(4) -0.007(5) -0.055(5)
C23G 0.145(7) 0.095(6) 0.079(5) -0.023(4) -0.003(5) -0.073(5)
C24G 0.155(8) 0.090(6) 0.088(6) -0.010(5) 0.001(6) -0.077(6)
C25G 0.153(8) 0.087(6) 0.105(7) -0.016(5) 0.006(6) -0.065(6)
C26G 0.135(7) 0.090(6) 0.073(6) -0.008(4) -0.027(5) -0.056(5)
N31G 0.106(6) 0.101(5) 0.083(5) -0.043(4) -0.011(4) -0.047(4)
C32G 0.126(6) 0.089(6) 0.089(5) -0.042(5) -0.012(5) -0.043(5)
C33G 0.125(7) 0.101(7) 0.110(7) -0.057(6) -0.018(6) -0.036(6)
C34G 0.138(8) 0.117(8) 0.126(8) -0.059(6) -0.005(6) -0.039(6)
C35G 0.138(8) 0.121(8) 0.102(7) -0.040(6) -0.001(6) -0.050(7)
C36G 0.132(7) 0.109(7) 0.091(6) -0.026(6) -0.016(6) -0.060(6)
N41G 0.150(6) 0.091(5) 0.094(5) -0.021(4) -0.013(5) -0.050(5)
N42G 0.142(6) 0.070(5) 0.084(5) -0.023(4) -0.019(5) -0.052(5)
C43G 0.139(7) 0.066(5) 0.095(6) -0.034(5) -0.015(5) -0.035(5)
C44G 0.155(8) 0.079(6) 0.097(7) -0.030(5) -0.013(6) -0.037(6)
C45G 0.165(8) 0.087(6) 0.088(6) -0.015(5) -0.027(6) -0.056(6)
C46G 0.143(7) 0.108(7) 0.082(6) -0.012(5) -0.016(6) -0.054(6)
C51G 0.142(6) 0.077(5) 0.058(5) 0.007(4) -0.029(5) -0.048(5)
C52G 0.144(7) 0.077(6) 0.062(5) 0.009(4) -0.029(5) -0.056(6)
C53G 0.146(7) 0.083(6) 0.064(5) 0.005(4) -0.028(5) -0.055(5)
C54G 0.148(7) 0.092(6) 0.069(5) -0.002(4) -0.028(5) -0.058(5)
C55G 0.146(7) 0.089(6) 0.061(5) 0.001(4) -0.022(5) -0.056(5)
C56G 0.142(6) 0.084(6) 0.057(5) 0.003(4) -0.025(5) -0.062(5)
C61G 0.138(7) 0.101(7) 0.069(6) -0.010(5) -0.015(6) -0.058(6)
C62G 0.133(8) 0.115(7) 0.083(6) -0.003(5) -0.013(6) -0.063(6)
C63G 0.148(8) 0.130(8) 0.091(7) -0.019(6) -0.023(6) -0.073(7)
C64G 0.156(8) 0.099(7) 0.067(6) -0.005(5) -0.019(6) -0.068(6)
N11H 0.097(6) 0.116(6) 0.096(6) 0.008(5) -0.013(5) -0.028(5)
C12H 0.116(6) 0.104(7) 0.073(6) 0.009(5) 0.002(6) -0.017(6)
C13H 0.112(7) 0.123(8) 0.069(6) 0.006(5) 0.002(6) 0.008(6)
C14H 0.113(7) 0.148(9) 0.095(7) 0.021(7) -0.004(7) -0.003(7)
C15H 0.108(7) 0.169(10) 0.118(9) 0.025(7) 0.000(7) -0.024(7)
C16H 0.099(7) 0.153(9) 0.117(8) 0.011(7) -0.003(6) -0.041(7)
N21H 0.154(7) 0.086(5) 0.100(6) -0.033(4) -0.004(5) -0.050(5)
N22H 0.131(6) 0.088(6) 0.078(5) -0.017(4) -0.006(5) -0.027(5)
C23H 0.138(7) 0.079(6) 0.071(6) 0.004(5) -0.004(5) -0.027(5)
C24H 0.167(8) 0.081(6) 0.090(7) -0.014(5) -0.018(7) -0.017(7)
C25H 0.184(9) 0.082(6) 0.099(7) -0.024(5) -0.007(7) -0.036(7)
C26H 0.135(7) 0.117(7) 0.111(7) -0.040(6) 0.012(6) -0.066(6)
N31H 0.140(7) 0.086(6) 0.109(6) 0.009(5) -0.049(5) -0.019(5)
C32H 0.138(8) 0.094(7) 0.133(7) 0.018(6) -0.050(6) -0.029(5)
C33H 0.177(10) 0.102(7) 0.138(8) 0.021(7) -0.037(8) -0.035(7)
C34H 0.180(10) 0.128(9) 0.132(9) 0.023(7) -0.057(8) -0.009(7)
C35H 0.171(10) 0.125(9) 0.130(8) 0.006(7) -0.059(8) -0.007(7)
C36H 0.142(8) 0.115(7) 0.114(7) -0.001(6) -0.074(7) -0.008(6)
N41H 0.120(6) 0.097(6) 0.168(7) -0.029(6) -0.010(6) -0.038(5)
N42H 0.106(6) 0.078(5) 0.145(7) -0.027(5) -0.021(5) -0.027(4)
C43H 0.135(7) 0.070(6) 0.155(7) 0.016(6) -0.029(6) -0.039(5)
C44H 0.132(8) 0.094(7) 0.180(9) 0.011(7) -0.031(8) -0.051(6)
C45H 0.127(8) 0.085(7) 0.174(9) -0.014(7) -0.007(8) -0.041(6)
C46H 0.111(7) 0.112(7) 0.147(7) -0.055(6) -0.009(6) -0.057(5)
C51H 0.141(7) 0.121(7) 0.106(6) -0.053(5) 0.005(6) -0.069(6)
C52H 0.129(8) 0.097(7) 0.119(7) -0.042(6) 0.009(6) -0.057(6)
C53H 0.121(7) 0.086(6) 0.137(8) -0.046(6) 0.009(6) -0.061(5)
C54H 0.115(6) 0.114(6) 0.125(6) -0.071(5) 0.005(5) -0.064(5)
C55H 0.118(7) 0.165(8) 0.109(6) -0.066(6) 0.003(5) -0.075(6)
C56H 0.131(7) 0.169(8) 0.092(6) -0.072(6) 0.004(5) -0.084(6)
C61H 0.126(7) 0.226(10) 0.093(6) -0.069(7) -0.009(6) -0.082(7)
C62H 0.127(8) 0.271(12) 0.093(7) -0.064(8) -0.007(6) -0.072(8)
C63H 0.128(8) 0.267(12) 0.119(8) -0.073(8) -0.010(7) -0.077(8)
C64H 0.114(7) 0.217(10) 0.120(7) -0.063(8) -0.003(6) -0.072(7)
N11I 0.153(7) 0.098(6) 0.088(6) 0.025(4) -0.049(5) -0.080(6)
C12I 0.146(7) 0.108(6) 0.100(6) 0.024(5) -0.058(6) -0.083(6)
C13I 0.164(8) 0.115(7) 0.100(7) 0.006(5) -0.074(6) -0.077(7)
C14I 0.165(8) 0.118(8) 0.110(7) 0.015(6) -0.063(7) -0.086(7)
C15I 0.151(8) 0.107(7) 0.110(7) 0.026(5) -0.060(6) -0.073(6)
C16I 0.154(8) 0.105(7) 0.095(7) 0.025(5) -0.061(6) -0.069(6)
N21I 0.151(6) 0.150(7) 0.105(6) 0.025(5) -0.041(6) -0.083(6)
N22I 0.147(6) 0.139(7) 0.078(5) 0.025(5) -0.041(5) -0.093(6)
C23I 0.156(7) 0.114(7) 0.096(6) 0.019(5) -0.047(6) -0.086(6)
C24I 0.175(9) 0.121(8) 0.104(7) 0.013(6) -0.044(7) -0.073(7)
C25I 0.166(8) 0.133(8) 0.110(8) 0.012(6) -0.031(7) -0.086(7)
C26I 0.144(8) 0.165(8) 0.117(7) 0.011(6) -0.060(6) -0.088(6)
N31I 0.145(8) 0.176(8) 0.093(6) -0.019(6) -0.045(5) -0.088(6)
C32I 0.143(7) 0.142(7) 0.108(6) 0.011(6) -0.053(6) -0.097(6)
C33I 0.192(10) 0.181(9) 0.119(7) 0.016(7) -0.081(7) -0.113(8)
C34I 0.229(11) 0.209(11) 0.108(8) -0.005(8) -0.069(7) -0.132(9)
C35I 0.230(11) 0.213(11) 0.124(8) -0.030(8) -0.040(8) -0.120(9)
C36I 0.197(10) 0.199(10) 0.109(8) -0.036(7) -0.035(7) -0.091(8)
N41I 0.103(6) 0.080(5) 0.170(7) -0.003(5) -0.032(6) -0.035(4)
N42I 0.105(6) 0.067(5) 0.132(6) -0.002(4) -0.047(5) -0.037(4)
C43I 0.120(7) 0.087(6) 0.134(7) 0.022(5) -0.060(5) -0.061(5)
C44I 0.099(7) 0.095(7) 0.197(9) 0.045(7) -0.063(7) -0.037(5)
C45I 0.102(7) 0.082(7) 0.217(10) 0.024(7) -0.040(7) -0.024(6)
C46I 0.132(8) 0.099(7) 0.155(8) -0.031(7) 0.003(7) -0.045(6)
C51I 0.129(7) 0.151(8) 0.127(7) 0.005(6) -0.040(6) -0.076(6)
C52I 0.122(7) 0.102(7) 0.131(7) -0.005(6) -0.041(6) -0.057(6)
C53I 0.107(7) 0.093(7) 0.131(8) -0.014(6) -0.016(6) -0.039(5)
C54I 0.125(7) 0.096(6) 0.152(7) -0.039(6) -0.006(6) -0.048(5)
C55I 0.136(7) 0.139(7) 0.148(7) -0.041(6) -0.029(6) -0.073(6)
C56I 0.129(7) 0.174(8) 0.130(7) -0.016(7) -0.034(6) -0.074(6)
C61I 0.134(8) 0.203(10) 0.127(8) -0.019(7) -0.055(7) -0.072(7)
C62I 0.135(9) 0.220(11) 0.150(9) -0.026(8) -0.045(7) -0.078(7)
C63I 0.137(9) 0.206(11) 0.145(9) -0.047(8) -0.028(8) -0.077(7)
C64I 0.130(8) 0.172(9) 0.158(9) -0.043(8) -0.023(8) -0.065(7)
N11J 0.082(6) 0.171(8) 0.100(6) -0.041(6) -0.002(5) -0.025(6)
C12J 0.062(5) 0.149(7) 0.076(5) -0.032(5) -0.002(4) -0.020(5)
C13J 0.089(7) 0.179(9) 0.085(6) -0.036(6) -0.009(5) -0.035(6)
C14J 0.090(7) 0.183(10) 0.089(7) -0.013(6) 0.005(6) -0.052(7)
C15J 0.087(6) 0.180(9) 0.082(6) -0.017(7) -0.011(5) -0.040(7)
C16J 0.076(7) 0.193(9) 0.097(7) 0.001(7) 0.004(6) -0.034(6)
N21J 0.113(6) 0.113(6) 0.100(5) -0.020(5) -0.040(5) -0.049(5)
N22J 0.062(5) 0.110(6) 0.112(6) -0.004(5) -0.034(4) -0.021(4)
C23J 0.070(6) 0.134(7) 0.116(6) -0.016(6) -0.052(5) -0.014(5)
C24J 0.106(7) 0.125(7) 0.100(6) -0.030(6) -0.045(5) -0.030(6)
C25J 0.130(8) 0.130(8) 0.119(7) -0.040(6) -0.032(6) -0.049(6)
C26J 0.142(8) 0.107(7) 0.109(6) -0.023(6) -0.021(6) -0.058(6)
N31J 0.117(6) 0.133(6) 0.082(5) -0.009(5) -0.017(5) -0.053(5)
C32J 0.130(7) 0.123(7) 0.086(6) -0.005(6) -0.035(6) -0.056(6)
C33J 0.121(7) 0.159(8) 0.098(7) 0.002(7) -0.036(7) -0.048(7)
C34J 0.122(8) 0.166(9) 0.107(7) 0.004(8) -0.043(7) -0.034(7)
C35J 0.123(8) 0.162(9) 0.128(8) 0.010(8) -0.022(8) -0.035(7)
C36J 0.116(7) 0.134(8) 0.111(7) 0.005(7) -0.014(7) -0.048(7)
N41J 0.175(7) 0.133(6) 0.082(5) -0.021(5) -0.023(6) -0.056(6)
N42J 0.181(7) 0.119(6) 0.060(5) -0.014(5) -0.026(5) -0.063(6)
C43J 0.161(7) 0.136(7) 0.072(6) -0.014(6) -0.033(6) -0.065(6)
C44J 0.161(8) 0.137(8) 0.090(6) -0.033(6) -0.024(6) -0.074(6)
C45J 0.157(8) 0.135(7) 0.088(6) -0.032(6) -0.035(6) -0.075(7)
C46J 0.164(8) 0.095(7) 0.103(7) -0.012(6) -0.015(6) -0.048(6)
C51J 0.127(6) 0.084(6) 0.118(6) -0.022(5) -0.034(6) -0.043(5)
C52J 0.103(7) 0.088(7) 0.118(7) -0.043(6) -0.017(6) -0.028(5)
C53J 0.121(7) 0.098(7) 0.125(7) -0.042(6) -0.026(6) -0.048(6)
C54J 0.134(7) 0.077(6) 0.125(6) -0.025(5) -0.019(6) -0.043(5)
C55J 0.144(7) 0.100(7) 0.128(7) 0.003(6) -0.010(6) -0.035(6)
C56J 0.115(6) 0.085(6) 0.111(6) -0.015(5) -0.021(5) -0.043(5)
C61J 0.138(8) 0.129(8) 0.129(8) -0.019(7) 0.000(7) -0.030(7)
C62J 0.165(10) 0.146(9) 0.131(8) 0.024(8) 0.007(7) -0.020(8)
C63J 0.179(10) 0.147(10) 0.127(9) 0.014(8) 0.003(8) -0.021(8)
C64J 0.173(9) 0.134(9) 0.122(8) -0.002(8) -0.007(8) -0.014(8)
N11K 0.139(7) 0.073(6) 0.147(7) 0.003(5) -0.033(6) -0.013(5)
C12K 0.136(7) 0.073(6) 0.146(7) 0.020(6) -0.043(6) -0.037(5)
C13K 0.127(8) 0.084(7) 0.172(9) 0.022(7) -0.041(7) -0.021(6)
C14K 0.137(9) 0.095(8) 0.190(10) 0.017(8) -0.034(8) 0.004(7)
C15K 0.142(9) 0.105(8) 0.179(10) 0.020(8) -0.029(8) 0.005(7)
C16K 0.149(9) 0.112(8) 0.166(9) 0.001(7) -0.028(8) 0.007(7)
N21K 0.154(6) 0.133(6) 0.102(6) -0.019(5) -0.031(5) -0.096(5)
N22K 0.153(7) 0.105(6) 0.107(6) -0.016(5) -0.029(5) -0.085(5)
C23K 0.149(7) 0.117(7) 0.123(7) 0.003(6) -0.046(6) -0.080(6)
C24K 0.160(8) 0.143(8) 0.127(7) 0.004(7) -0.050(7) -0.099(7)
C25K 0.160(9) 0.162(9) 0.126(8) -0.012(7) -0.045(7) -0.097(7)
C26K 0.140(7) 0.148(8) 0.098(7) -0.037(6) -0.003(6) -0.070(6)
N31K 0.064(4) 0.130(6) 0.113(6) -0.036(5) -0.004(4) -0.066(4)
C32K 0.072(5) 0.141(7) 0.115(6) -0.039(5) -0.009(5) -0.059(5)
C33K 0.064(5) 0.136(7) 0.140(7) -0.047(6) -0.010(5) -0.057(5)
C34K 0.065(6) 0.142(8) 0.147(8) -0.030(6) 0.015(6) -0.068(6)
C35K 0.082(6) 0.126(7) 0.144(8) -0.028(6) 0.000(6) -0.071(6)
C36K 0.072(6) 0.125(7) 0.131(7) -0.017(6) 0.004(5) -0.065(6)
N41K 0.084(5) 0.152(6) 0.110(5) -0.033(5) -0.027(5) -0.057(5)
N42K 0.067(4) 0.140(6) 0.098(5) -0.027(5) -0.027(4) -0.054(5)
C43K 0.066(5) 0.151(6) 0.104(6) -0.041(5) -0.015(5) -0.061(5)
C44K 0.081(6) 0.153(8) 0.117(7) -0.047(6) -0.022(5) -0.063(6)
C45K 0.088(6) 0.163(8) 0.122(7) -0.031(6) -0.031(6) -0.061(6)
C46K 0.108(7) 0.140(7) 0.091(6) -0.002(6) -0.034(6) -0.037(6)
C51K 0.144(7) 0.140(7) 0.071(5) -0.027(6) -0.018(5) -0.080(6)
C52K 0.127(7) 0.140(7) 0.064(5) -0.015(6) -0.021(5) -0.073(6)
C53K 0.112(6) 0.136(7) 0.066(5) -0.007(5) -0.016(5) -0.072(6)
C54K 0.112(6) 0.142(7) 0.068(5) -0.005(6) -0.023(5) -0.051(6)
C55K 0.124(7) 0.143(7) 0.079(6) -0.016(6) -0.015(6) -0.043(6)
C56K 0.145(7) 0.133(7) 0.083(6) -0.014(6) -0.018(6) -0.051(6)
C61K 0.172(9) 0.153(8) 0.115(8) -0.022(8) 0.012(8) -0.055(8)
C62K 0.182(10) 0.157(10) 0.124(8) -0.011(8) 0.014(9) -0.041(8)
C63K 0.176(10) 0.168(9) 0.124(8) 0.003(9) 0.010(8) -0.035(8)
C64K 0.150(8) 0.160(9) 0.110(8) -0.003(8) -0.006(7) -0.042(8)
N11L 0.109(5) 0.090(5) 0.074(5) -0.020(4) -0.013(4) -0.056(5)
C12L 0.104(5) 0.085(5) 0.079(5) -0.032(4) -0.013(4) -0.060(5)
C13L 0.141(7) 0.087(6) 0.078(6) -0.022(5) -0.011(5) -0.045(6)
C14L 0.157(9) 0.107(8) 0.097(7) -0.001(6) 0.010(6) -0.038(7)
C15L 0.142(8) 0.113(8) 0.099(7) -0.014(6) 0.012(6) -0.052(7)
C16L 0.121(7) 0.088(6) 0.088(6) -0.023(5) 0.009(5) -0.062(6)
N21L 0.090(5) 0.123(6) 0.103(5) -0.009(5) -0.029(4) -0.045(5)
N22L 0.094(5) 0.100(5) 0.084(5) -0.031(4) -0.023(4) -0.036(4)
C23L 0.099(5) 0.091(6) 0.087(5) -0.030(5) -0.024(4) -0.051(5)
C24L 0.118(7) 0.116(7) 0.112(7) -0.017(6) -0.046(5) -0.049(6)
C25L 0.104(7) 0.119(7) 0.105(7) -0.011(6) -0.037(5) -0.045(6)
C26L 0.087(6) 0.123(7) 0.094(6) -0.011(5) -0.011(5) -0.040(6)
N31L 0.144(7) 0.108(6) 0.092(5) -0.004(5) -0.050(5) -0.067(5)
C32L 0.142(7) 0.111(6) 0.082(6) -0.007(5) -0.041(5) -0.075(5)
C33L 0.159(8) 0.118(7) 0.101(7) -0.007(6) -0.038(6) -0.076(6)
C34L 0.183(9) 0.106(7) 0.104(7) -0.006(6) -0.041(7) -0.078(7)
C35L 0.166(9) 0.118(7) 0.104(7) 0.002(6) -0.040(7) -0.054(7)
C36L 0.139(8) 0.121(7) 0.095(7) 0.005(6) -0.040(6) -0.060(6)
N41L 0.097(5) 0.134(6) 0.094(5) -0.003(5) -0.034(4) -0.055(5)
N42L 0.104(5) 0.121(6) 0.070(5) 0.005(4) -0.030(4) -0.066(5)
C43L 0.120(6) 0.127(6) 0.084(6) -0.010(5) -0.034(5) -0.075(5)
C44L 0.116(7) 0.156(8) 0.106(7) -0.018(6) -0.039(6) -0.077(6)
C45L 0.091(6) 0.157(8) 0.115(7) -0.008(6) -0.027(6) -0.072(6)
C46L 0.096(6) 0.109(6) 0.096(6) 0.012(5) -0.019(5) -0.056(6)
C51L 0.059(5) 0.119(6) 0.094(5) -0.003(5) -0.022(4) -0.039(5)
C52L 0.058(5) 0.124(7) 0.085(6) 0.009(5) -0.030(5) -0.040(5)
C53L 0.071(6) 0.112(7) 0.103(6) 0.008(5) -0.032(5) -0.051(5)
C54L 0.080(5) 0.122(6) 0.085(5) -0.001(5) -0.025(5) -0.053(5)
C55L 0.073(5) 0.123(6) 0.079(5) -0.003(5) -0.011(4) -0.055(5)
C56L 0.074(5) 0.118(6) 0.092(6) -0.009(5) -0.007(5) -0.036(5)
C61L 0.081(6) 0.125(7) 0.111(7) -0.017(6) -0.005(5) -0.047(6)
C62L 0.099(7) 0.121(8) 0.132(8) -0.006(6) 0.005(6) -0.053(6)
C63L 0.107(7) 0.132(8) 0.104(7) -0.001(6) 0.005(6) -0.060(7)
C64L 0.111(7) 0.126(7) 0.098(6) -0.007(6) -0.003(6) -0.056(6)
N11M 0.067(4) 0.069(4) 0.065(4) 0.000(3) -0.009(3) -0.042(4)
C12M 0.056(4) 0.079(5) 0.073(5) -0.008(4) -0.001(4) -0.039(4)
C13M 0.070(5) 0.080(5) 0.099(6) -0.012(5) -0.012(5) -0.044(5)
C14M 0.078(6) 0.080(6) 0.103(6) 0.003(5) -0.010(5) -0.040(5)
C15M 0.097(6) 0.088(6) 0.092(6) -0.003(5) -0.032(5) -0.046(5)
C16M 0.090(6) 0.078(5) 0.074(5) 0.003(4) -0.019(5) -0.046(5)
N21M 0.069(4) 0.093(5) 0.071(4) -0.022(4) -0.002(4) -0.040(4)
N22M 0.061(4) 0.086(5) 0.069(4) -0.015(4) -0.003(3) -0.028(4)
C23M 0.058(4) 0.085(5) 0.062(4) -0.022(4) 0.004(4) -0.038(4)
C24M 0.067(5) 0.088(6) 0.075(5) -0.023(4) 0.006(4) -0.045(5)
C25M 0.083(5) 0.100(6) 0.077(5) -0.016(5) 0.003(5) -0.062(5)
C26M 0.091(5) 0.086(5) 0.062(5) -0.004(4) -0.021(4) -0.044(5)
N31M 0.102(6) 0.166(7) 0.064(5) 0.000(5) -0.013(5) -0.045(6)
C32M 0.093(6) 0.143(7) 0.070(5) 0.002(5) -0.002(5) -0.060(5)
C33M 0.110(8) 0.145(8) 0.086(6) 0.012(6) -0.027(6) -0.046(6)
C34M 0.123(8) 0.153(8) 0.095(7) 0.005(7) -0.031(6) -0.050(7)
C35M 0.121(8) 0.161(9) 0.101(7) 0.011(6) -0.023(6) -0.062(7)
C36M 0.112(8) 0.148(8) 0.067(6) 0.008(6) -0.028(5) -0.036(7)
N41M 0.097(6) 0.148(6) 0.078(5) -0.005(5) 0.011(4) -0.059(5)
N42M 0.089(6) 0.144(7) 0.088(5) 0.002(5) 0.007(4) -0.070(5)
C43M 0.094(6) 0.144(7) 0.068(6) 0.014(5) 0.003(5) -0.065(5)
C44M 0.095(7) 0.152(8) 0.077(6) 0.006(6) 0.005(5) -0.065(6)
C45M 0.093(7) 0.153(8) 0.089(7) -0.014(6) 0.007(5) -0.065(6)
C46M 0.090(6) 0.140(8) 0.097(7) 0.000(6) 0.004(5) -0.056(6)
C51M 0.089(5) 0.101(6) 0.067(5) -0.015(4) -0.013(4) -0.054(5)
C52M 0.092(5) 0.110(6) 0.050(5) -0.010(4) 0.000(4) -0.066(5)
C53M 0.085(6) 0.121(7) 0.070(6) -0.013(5) -0.001(5) -0.047(5)
C54M 0.087(5) 0.117(6) 0.068(5) -0.010(5) -0.001(4) -0.057(5)
C55M 0.098(5) 0.121(6) 0.071(5) -0.006(5) -0.011(5) -0.047(5)
C56M 0.099(5) 0.106(6) 0.064(5) -0.015(4) 0.003(5) -0.052(5)
C61M 0.097(6) 0.113(7) 0.075(6) -0.009(5) -0.010(5) -0.053(5)
C62M 0.114(7) 0.138(8) 0.085(7) 0.007(6) -0.020(6) -0.052(6)
C63M 0.117(7) 0.136(8) 0.099(7) 0.017(6) -0.015(6) -0.057(6)
C64M 0.113(7) 0.120(8) 0.094(7) 0.008(6) -0.004(6) -0.047(6)
N11N 0.116(6) 0.080(5) 0.127(7) -0.008(4) -0.042(5) -0.046(5)
C12N 0.111(6) 0.100(6) 0.127(7) -0.010(5) -0.049(5) -0.054(5)
C13N 0.148(9) 0.095(6) 0.159(9) 0.005(7) -0.042(7) -0.055(7)
C14N 0.148(9) 0.096(7) 0.189(11) -0.009(7) -0.038(8) -0.033(7)
C15N 0.145(9) 0.100(7) 0.177(10) -0.007(7) -0.029(8) -0.018(7)
C16N 0.119(8) 0.085(6) 0.160(9) -0.012(6) -0.037(6) -0.036(6)
N21N 0.090(5) 0.158(6) 0.078(5) 0.012(5) -0.036(4) -0.057(5)
N22N 0.090(5) 0.136(6) 0.087(5) -0.001(5) -0.043(4) -0.049(5)
C23N 0.090(6) 0.136(6) 0.107(6) 0.007(6) -0.055(5) -0.050(5)
C24N 0.095(7) 0.153(8) 0.113(7) 0.023(6) -0.056(5) -0.070(6)
C25N 0.109(7) 0.171(8) 0.098(7) 0.027(6) -0.053(6) -0.068(6)
C26N 0.085(6) 0.155(8) 0.083(6) 0.010(6) -0.014(5) -0.043(6)
N31N 0.085(6) 0.290(12) 0.082(6) -0.059(7) -0.023(5) -0.008(7)
C32N 0.084(7) 0.307(11) 0.069(6) -0.045(7) -0.026(5) 0.005(7)
C33N 0.126(9) 0.307(13) 0.097(8) -0.062(8) -0.042(7) 0.039(9)
C34N 0.148(10) 0.288(13) 0.108(8) -0.076(9) -0.054(7) 0.043(9)
C35N 0.154(10) 0.261(12) 0.114(8) -0.086(8) -0.045(7) 0.031(9)
C36N 0.131(9) 0.259(13) 0.121(8) -0.085(8) -0.033(7) 0.006(8)
N41N 0.064(5) 0.353(11) 0.103(6) 0.062(7) -0.021(5) -0.060(6)
N42N 0.059(5) 0.337(11) 0.099(7) 0.040(7) -0.029(5) -0.059(6)
C43N 0.062(6) 0.352(11) 0.090(7) 0.018(7) -0.022(6) -0.023(7)
C44N 0.063(6) 0.389(14) 0.091(7) 0.033(8) -0.030(5) -0.043(8)
C45N 0.068(6) 0.387(14) 0.105(7) 0.055(9) -0.033(6) -0.060(8)
C46N 0.069(6) 0.312(11) 0.118(8) 0.081(8) -0.020(6) -0.061(7)
C51N 0.069(6) 0.190(8) 0.076(6) 0.040(6) -0.011(5) -0.051(5)
C52N 0.074(6) 0.220(9) 0.074(6) 0.056(6) -0.036(5) -0.073(6)
C53N 0.059(6) 0.262(10) 0.101(7) 0.076(7) -0.027(5) -0.070(6)
C54N 0.067(6) 0.267(10) 0.111(7) 0.081(7) -0.011(5) -0.059(6)
C55N 0.067(6) 0.233(9) 0.114(8) 0.067(7) 0.009(5) -0.038(6)
C56N 0.070(6) 0.213(9) 0.097(7) 0.040(7) 0.009(5) -0.016(6)
C61N 0.079(7) 0.198(10) 0.129(9) 0.018(8) 0.023(7) -0.001(7)
C62N 0.092(8) 0.201(10) 0.166(10) 0.007(9) 0.026(7) -0.002(8)
C63N 0.091(8) 0.229(11) 0.181(11) 0.035(9) 0.020(7) -0.002(8)
C64N 0.078(7) 0.237(11) 0.156(10) 0.054(9) 0.022(7) -0.020(8)
N11O 0.191(10) 0.168(8) 0.117(7) -0.026(7) -0.025(7) -0.059(7)
C12O 0.209(9) 0.123(7) 0.087(6) -0.034(6) -0.016(7) -0.060(7)
C13O 0.259(12) 0.148(8) 0.148(9) -0.039(8) -0.016(9) -0.088(9)
C14O 0.266(13) 0.161(10) 0.182(10) -0.027(9) -0.034(10) -0.104(9)
C15O 0.264(12) 0.162(10) 0.187(10) -0.030(10) -0.029(10) -0.102(9)
C16O 0.229(11) 0.150(9) 0.145(9) -0.032(8) -0.030(9) -0.096(9)
N21O 0.124(6) 0.122(6) 0.057(4) -0.017(5) -0.011(5) -0.016(5)
N22O 0.135(6) 0.118(6) 0.066(5) -0.012(5) -0.016(5) -0.028(6)
C23O 0.170(8) 0.093(6) 0.061(5) -0.035(5) 0.003(6) -0.028(6)
C24O 0.166(9) 0.116(8) 0.074(6) -0.031(6) -0.012(7) -0.020(6)
C25O 0.150(9) 0.121(7) 0.083(6) -0.023(6) -0.011(7) -0.004(6)
C26O 0.102(7) 0.127(7) 0.081(6) 0.005(6) -0.023(5) -0.024(6)
N31O 0.117(6) 0.166(7) 0.054(5) -0.022(5) -0.008(4) -0.063(6)
C32O 0.101(6) 0.155(7) 0.057(5) -0.022(5) -0.002(5) -0.069(5)
C33O 0.112(7) 0.147(8) 0.072(6) -0.025(5) 0.015(5) -0.065(6)
C34O 0.121(7) 0.128(8) 0.091(7) -0.039(6) 0.018(6) -0.067(6)
C35O 0.123(7) 0.141(8) 0.071(6) -0.018(6) 0.013(6) -0.046(6)
C36O 0.128(7) 0.153(8) 0.076(7) -0.022(6) -0.001(6) -0.066(7)
N41O 0.097(5) 0.154(6) 0.061(5) -0.016(4) -0.007(4) -0.045(5)
N42O 0.088(5) 0.161(7) 0.055(4) -0.022(4) -0.002(4) -0.051(5)
C43O 0.100(6) 0.153(7) 0.059(5) -0.027(5) -0.002(5) -0.062(5)
C44O 0.095(6) 0.137(8) 0.067(6) -0.032(5) 0.000(5) -0.057(5)
C45O 0.092(6) 0.147(8) 0.065(6) -0.030(5) -0.006(5) -0.045(6)
C46O 0.089(6) 0.164(8) 0.071(6) 0.001(5) -0.001(5) -0.045(6)
C51O 0.067(5) 0.159(7) 0.067(5) -0.002(5) -0.023(4) -0.042(5)
C52O 0.073(6) 0.165(8) 0.068(5) -0.003(6) -0.017(5) -0.015(6)
C53O 0.057(5) 0.155(8) 0.058(5) -0.011(5) -0.014(4) -0.019(5)
C54O 0.092(6) 0.167(8) 0.065(5) 0.002(5) -0.029(5) -0.048(6)
C55O 0.107(6) 0.187(8) 0.080(5) 0.014(6) -0.043(5) -0.079(6)
C56O 0.094(6) 0.199(8) 0.084(6) 0.010(6) -0.027(5) -0.074(6)
C61O 0.127(8) 0.240(10) 0.093(7) 0.002(7) -0.017(6) -0.121(7)
C62O 0.159(9) 0.270(11) 0.108(7) -0.012(8) -0.016(7) -0.138(8)
C63O 0.154(9) 0.265(11) 0.105(8) 0.003(8) -0.033(7) -0.128(8)
C64O 0.133(8) 0.221(10) 0.107(7) 0.007(7) -0.037(6) -0.103(7)
N11P 0.119(6) 0.105(5) 0.078(5) -0.021(4) -0.002(4) -0.068(5)
C12P 0.126(6) 0.102(6) 0.076(5) -0.041(5) -0.007(5) -0.055(6)
C13P 0.150(8) 0.120(7) 0.077(6) -0.039(6) 0.012(6) -0.061(7)
C14P 0.142(8) 0.134(8) 0.087(6) -0.037(6) 0.017(6) -0.056(7)
C15P 0.141(8) 0.137(8) 0.097(7) -0.034(6) 0.020(6) -0.084(7)
C16P 0.114(7) 0.136(7) 0.092(6) -0.036(6) 0.004(5) -0.080(6)
N21P 0.110(5) 0.103(5) 0.113(5) -0.022(5) -0.043(5) -0.044(5)
N22P 0.099(5) 0.084(5) 0.101(5) -0.010(4) -0.032(4) -0.045(4)
C23P 0.119(6) 0.084(5) 0.094(5) -0.044(5) -0.025(5) -0.044(5)
C24P 0.129(7) 0.102(6) 0.092(6) -0.029(6) -0.040(5) -0.026(6)
C25P 0.122(7) 0.109(7) 0.103(6) -0.025(6) -0.051(6) -0.036(6)
C26P 0.095(7) 0.148(8) 0.112(7) 0.004(6) -0.042(5) -0.059(6)
N31P 0.138(7) 0.182(8) 0.100(6) -0.063(6) 0.015(5) -0.090(6)
C32P 0.122(7) 0.170(8) 0.127(7) -0.070(6) 0.021(6) -0.080(6)
C33P 0.165(9) 0.186(10) 0.156(9) -0.067(7) 0.009(8) -0.101(8)
C34P 0.183(10) 0.185(10) 0.149(10) -0.057(8) 0.024(8) -0.123(8)
C35P 0.194(10) 0.174(9) 0.137(9) -0.050(8) 0.024(7) -0.112(8)
C36P 0.165(9) 0.159(9) 0.120(8) -0.053(7) 0.020(7) -0.109(7)
N41P 0.089(5) 0.166(7) 0.101(6) -0.067(5) -0.036(5) -0.011(5)
N42P 0.079(5) 0.154(7) 0.098(6) -0.062(5) -0.010(5) -0.019(5)
C43P 0.097(6) 0.184(8) 0.118(7) -0.095(6) -0.006(5) -0.043(6)
C44P 0.080(6) 0.184(9) 0.143(8) -0.109(7) -0.016(6) -0.016(6)
C45P 0.081(6) 0.192(10) 0.138(8) -0.096(7) -0.029(6) -0.004(6)
C46P 0.099(7) 0.183(9) 0.091(7) -0.013(6) -0.049(6) -0.012(6)
C51P 0.075(6) 0.150(7) 0.103(6) 0.004(6) -0.042(5) -0.055(5)
C52P 0.071(6) 0.140(7) 0.079(6) -0.020(5) -0.037(5) -0.045(5)
C53P 0.080(6) 0.144(7) 0.084(6) -0.012(6) -0.043(5) -0.035(6)
C54P 0.083(6) 0.178(7) 0.080(6) -0.009(6) -0.058(5) -0.024(6)
C55P 0.084(6) 0.200(8) 0.103(7) 0.036(6) -0.042(5) -0.042(6)
C56P 0.074(6) 0.188(8) 0.110(7) 0.032(6) -0.041(5) -0.066(6)
C61P 0.088(7) 0.206(9) 0.145(9) 0.054(8) -0.033(6) -0.067(7)
C62P 0.102(8) 0.227(11) 0.172(10) 0.061(9) -0.037(7) -0.074(8)
C63P 0.101(8) 0.240(12) 0.149(9) 0.055(9) -0.034(7) -0.057(8)
C64P 0.083(7) 0.226(10) 0.127(8) 0.061(8) -0.045(6) -0.038(7)
N11Q 0.202(9) 0.176(8) 0.091(6) 0.017(6) -0.043(6) -0.136(7)
C12Q 0.216(9) 0.187(8) 0.090(6) 0.007(6) -0.038(6) -0.145(7)
C13Q 0.228(11) 0.196(10) 0.085(6) 0.026(7) -0.044(7) -0.165(8)
C14Q 0.239(12) 0.208(10) 0.090(7) 0.025(8) -0.049(7) -0.153(9)
C15Q 0.225(11) 0.202(10) 0.098(7) 0.045(7) -0.052(7) -0.135(9)
C16Q 0.213(11) 0.190(10) 0.101(7) 0.041(7) -0.046(7) -0.133(8)
N21Q 0.165(7) 0.179(7) 0.118(6) -0.067(6) 0.019(6) -0.130(6)
N22Q 0.177(8) 0.173(8) 0.107(6) -0.031(6) -0.001(6) -0.129(6)
C23Q 0.194(8) 0.178(8) 0.087(6) -0.012(6) -0.012(6) -0.151(6)
C24Q 0.209(10) 0.195(10) 0.126(8) -0.043(7) 0.008(7) -0.145(8)
C25Q 0.197(9) 0.186(9) 0.118(8) -0.056(7) 0.012(7) -0.140(8)
C26Q 0.154(8) 0.163(8) 0.133(8) -0.070(6) 0.004(7) -0.104(7)
N31Q 0.096(5) 0.113(6) 0.076(5) -0.006(4) -0.035(4) -0.044(4)
C32Q 0.095(5) 0.104(6) 0.071(5) -0.013(4) -0.025(4) -0.053(5)
C33Q 0.092(6) 0.105(7) 0.098(6) -0.002(5) -0.038(5) -0.041(5)
C34Q 0.095(6) 0.114(7) 0.097(6) -0.001(5) -0.050(6) -0.038(5)
C35Q 0.114(7) 0.124(8) 0.087(6) -0.020(6) -0.035(5) -0.037(6)
C36Q 0.117(7) 0.121(7) 0.072(5) -0.024(5) -0.033(5) -0.049(6)
N41Q 0.107(5) 0.119(6) 0.073(5) -0.022(4) -0.009(4) -0.057(5)
N42Q 0.092(5) 0.121(6) 0.080(5) -0.017(4) -0.022(4) -0.054(5)
C43Q 0.094(6) 0.106(6) 0.072(5) -0.012(4) -0.018(4) -0.053(5)
C44Q 0.101(6) 0.095(6) 0.081(6) -0.012(5) -0.012(5) -0.059(5)
C45Q 0.114(6) 0.099(6) 0.091(6) -0.018(5) -0.019(5) -0.072(5)
C46Q 0.100(6) 0.128(7) 0.059(5) -0.025(5) -0.012(5) -0.055(5)
C51Q 0.133(7) 0.140(7) 0.117(7) -0.060(5) 0.007(6) -0.086(6)
C52Q 0.145(8) 0.139(8) 0.107(7) -0.052(6) 0.000(6) -0.076(6)
C53Q 0.117(7) 0.148(8) 0.086(6) -0.054(5) -0.003(5) -0.083(6)
C54Q 0.097(6) 0.140(7) 0.069(5) -0.047(5) 0.000(5) -0.057(5)
C55Q 0.082(6) 0.121(7) 0.103(6) -0.052(5) -0.009(5) -0.039(5)
C56Q 0.106(6) 0.120(7) 0.116(6) -0.058(5) -0.017(5) -0.050(5)
C61Q 0.098(7) 0.120(8) 0.158(8) -0.071(6) -0.033(6) -0.029(6)
C62Q 0.094(7) 0.117(8) 0.172(9) -0.073(6) -0.047(7) -0.008(6)
C63Q 0.097(7) 0.105(7) 0.148(8) -0.055(6) -0.045(6) 0.002(5)
C64Q 0.078(6) 0.102(6) 0.119(7) -0.050(5) -0.029(5) -0.024(5)
N11R 0.133(7) 0.103(6) 0.088(6) -0.020(4) -0.011(5) -0.047(5)
C12R 0.108(6) 0.103(6) 0.094(6) 0.000(5) -0.047(5) -0.036(5)
C13R 0.151(8) 0.135(8) 0.094(6) 0.005(6) -0.050(7) -0.034(7)
C14R 0.167(9) 0.149(9) 0.089(7) -0.003(6) -0.046(7) -0.043(8)
C15R 0.166(9) 0.158(9) 0.097(7) -0.019(7) -0.038(7) -0.063(7)
C16R 0.161(8) 0.138(8) 0.097(6) -0.017(6) -0.031(7) -0.072(7)
N21R 0.091(5) 0.075(5) 0.135(6) 0.004(5) -0.042(5) -0.031(4)
N22R 0.070(5) 0.083(5) 0.115(5) -0.007(5) -0.030(4) -0.014(4)
C23R 0.082(5) 0.091(6) 0.112(6) 0.005(5) -0.045(5) -0.023(5)
C24R 0.120(7) 0.094(7) 0.133(7) 0.013(6) -0.060(6) -0.035(6)
C25R 0.112(7) 0.082(6) 0.131(7) 0.011(5) -0.049(6) -0.033(5)
C26R 0.088(6) 0.080(6) 0.115(6) -0.021(5) -0.019(5) -0.030(5)
N31R 0.079(5) 0.144(6) 0.089(5) -0.021(5) -0.029(4) -0.038(5)
C32R 0.081(6) 0.123(7) 0.090(6) -0.001(5) -0.041(4) -0.035(5)
C33R 0.094(7) 0.118(7) 0.104(7) -0.007(6) -0.022(5) -0.027(6)
C34R 0.086(6) 0.123(7) 0.102(7) 0.005(6) -0.026(5) -0.022(6)
C35R 0.095(7) 0.134(8) 0.107(7) 0.003(6) -0.012(6) -0.022(7)
C36R 0.097(7) 0.144(8) 0.091(7) -0.006(6) -0.026(5) -0.045(6)
N41R 0.092(5) 0.113(5) 0.090(5) 0.013(4) -0.047(4) -0.042(5)
N42R 0.086(5) 0.126(6) 0.078(5) 0.018(4) -0.048(4) -0.043(4)
C43R 0.086(6) 0.127(7) 0.093(6) 0.007(5) -0.046(5) -0.032(5)
C44R 0.089(6) 0.125(7) 0.107(7) 0.005(6) -0.036(5) -0.033(6)
C45R 0.093(7) 0.119(7) 0.111(7) 0.013(6) -0.045(5) -0.033(6)
C46R 0.101(6) 0.120(7) 0.077(6) 0.011(5) -0.026(5) -0.038(6)
C51R 0.086(5) 0.067(5) 0.105(6) -0.019(5) -0.015(5) -0.033(4)
C52R 0.078(5) 0.068(5) 0.078(5) -0.004(4) -0.027(4) -0.025(4)
C53R 0.073(5) 0.076(5) 0.082(5) 0.009(4) -0.026(4) -0.034(4)
C54R 0.081(5) 0.096(6) 0.085(5) 0.001(5) -0.027(4) -0.047(4)
C55R 0.102(6) 0.111(6) 0.102(6) -0.035(5) -0.003(5) -0.069(5)
C56R 0.092(5) 0.098(6) 0.112(6) -0.034(5) -0.014(5) -0.057(5)
C61R 0.118(7) 0.124(7) 0.130(7) -0.058(6) 0.003(6) -0.068(6)
C62R 0.137(8) 0.142(8) 0.134(8) -0.056(7) 0.008(7) -0.071(7)
C63R 0.149(9) 0.142(9) 0.121(8) -0.046(7) 0.000(6) -0.065(7)
C64R 0.132(7) 0.141(8) 0.109(7) -0.037(6) 0.004(6) -0.081(6)
N11S 0.094(5) 0.113(6) 0.085(5) 0.013(5) -0.037(4) -0.041(5)
C12S 0.093(6) 0.127(7) 0.098(6) 0.020(5) -0.038(5) -0.053(5)
C13S 0.094(7) 0.176(9) 0.096(7) -0.004(7) -0.038(5) -0.056(6)
C14S 0.097(7) 0.199(9) 0.100(7) -0.019(7) -0.046(6) -0.055(7)
C15S 0.107(7) 0.190(9) 0.095(7) -0.023(7) -0.034(6) -0.054(7)
C16S 0.090(6) 0.150(8) 0.081(6) -0.007(6) -0.036(5) -0.044(6)
N21S 0.073(5) 0.105(5) 0.102(5) 0.021(5) -0.016(4) -0.040(4)
N22S 0.076(5) 0.082(5) 0.100(5) 0.025(4) -0.027(4) -0.032(4)
C23S 0.086(5) 0.105(6) 0.110(6) 0.025(5) -0.042(5) -0.040(5)
C24S 0.084(6) 0.128(7) 0.118(7) 0.043(6) -0.035(6) -0.048(6)
C25S 0.076(6) 0.121(7) 0.117(7) 0.040(6) -0.030(5) -0.040(6)
C26S 0.079(6) 0.128(7) 0.097(6) 0.000(6) 0.005(5) -0.054(5)
N31S 0.156(8) 0.139(8) 0.077(6) 0.003(6) 0.000(6) 0.023(6)
C32S 0.154(8) 0.146(8) 0.084(7) 0.026(6) -0.007(7) 0.031(7)
C33S 0.185(10) 0.157(10) 0.099(8) 0.003(7) 0.000(8) 0.053(8)
C34S 0.204(11) 0.159(10) 0.109(8) -0.034(8) -0.011(8) 0.050(8)
C35S 0.207(11) 0.152(10) 0.111(8) -0.041(7) -0.020(8) 0.030(9)
C36S 0.184(10) 0.136(10) 0.095(7) -0.025(7) -0.011(8) 0.020(8)
N41S 0.106(7) 0.210(9) 0.109(7) 0.080(6) -0.015(6) -0.017(7)
N42S 0.114(7) 0.181(8) 0.087(6) 0.068(6) -0.026(6) -0.016(6)
C43S 0.132(7) 0.176(9) 0.093(7) 0.067(6) -0.014(7) 0.020(7)
C44S 0.126(8) 0.198(11) 0.118(8) 0.078(8) -0.003(7) 0.017(8)
C45S 0.119(8) 0.213(11) 0.122(9) 0.090(8) 0.000(7) -0.001(8)
C46S 0.093(7) 0.236(10) 0.113(8) 0.064(8) -0.037(6) -0.056(8)
C51S 0.087(6) 0.147(7) 0.085(6) 0.009(5) 0.003(5) -0.076(6)
C52S 0.076(6) 0.137(7) 0.073(6) 0.019(5) -0.011(5) -0.065(6)
C53S 0.066(5) 0.152(8) 0.081(6) 0.041(5) -0.021(5) -0.051(6)
C54S 0.079(6) 0.204(8) 0.098(6) 0.038(6) -0.025(5) -0.078(6)
C55S 0.101(6) 0.245(9) 0.082(6) 0.004(6) 0.003(5) -0.104(7)
C56S 0.102(6) 0.212(8) 0.085(6) -0.027(6) 0.014(5) -0.110(6)
C61S 0.137(8) 0.249(10) 0.109(7) -0.055(8) 0.012(6) -0.129(8)
C62S 0.162(9) 0.275(11) 0.111(8) -0.065(8) 0.017(7) -0.131(9)
C63S 0.167(9) 0.291(13) 0.112(9) -0.039(8) 0.011(7) -0.127(10)
C64S 0.143(8) 0.274(11) 0.089(7) -0.011(8) 0.010(7) -0.129(9)
N11T 0.080(5) 0.126(6) 0.097(5) -0.021(5) -0.021(4) -0.049(4)
C12T 0.087(6) 0.128(6) 0.065(5) -0.030(5) -0.006(4) -0.050(5)
C13T 0.087(6) 0.162(8) 0.081(6) -0.030(6) -0.007(5) -0.072(6)
C14T 0.093(7) 0.175(9) 0.099(7) -0.026(7) -0.032(6) -0.061(6)
C15T 0.100(7) 0.151(8) 0.132(8) -0.022(7) -0.045(6) -0.039(7)
C16T 0.074(6) 0.130(7) 0.127(7) -0.033(6) -0.025(6) -0.021(5)
N21T 0.089(5) 0.094(5) 0.074(5) -0.019(4) 0.027(4) -0.052(4)
N22T 0.084(5) 0.091(5) 0.063(4) -0.005(4) 0.005(4) -0.048(4)
C23T 0.084(5) 0.110(6) 0.056(5) -0.015(5) 0.015(4) -0.060(5)
C24T 0.110(7) 0.117(7) 0.072(6) -0.038(5) 0.022(5) -0.072(6)
C25T 0.112(7) 0.112(7) 0.085(6) -0.037(5) 0.038(5) -0.067(5)
C26T 0.090(6) 0.105(6) 0.067(5) -0.012(5) -0.005(4) -0.034(5)
N31T 0.083(5) 0.122(6) 0.060(4) 0.002(4) 0.008(4) -0.037(5)
C32T 0.088(6) 0.109(6) 0.065(5) 0.007(5) -0.007(5) -0.032(5)
C33T 0.085(6) 0.099(6) 0.089(6) 0.016(5) -0.024(5) -0.033(5)
C34T 0.101(7) 0.123(7) 0.092(6) 0.010(6) -0.036(6) -0.040(6)
C35T 0.097(7) 0.132(7) 0.084(6) -0.014(6) -0.034(5) -0.036(6)
C36T 0.087(6) 0.129(7) 0.076(6) -0.008(5) 0.004(5) -0.042(6)
N41T 0.079(5) 0.124(6) 0.062(4) -0.012(4) 0.010(4) -0.045(4)
N42T 0.077(5) 0.116(6) 0.061(4) 0.008(4) 0.007(4) -0.046(4)
C43T 0.074(5) 0.106(6) 0.065(5) 0.010(4) 0.010(4) -0.045(5)
C44T 0.080(6) 0.110(6) 0.073(5) 0.002(5) 0.011(5) -0.053(5)
C45T 0.084(6) 0.137(7) 0.068(5) -0.001(5) 0.016(5) -0.053(6)
C46T 0.094(6) 0.118(7) 0.052(5) -0.010(5) 0.002(4) -0.044(5)
C51T 0.081(5) 0.082(5) 0.061(5) -0.007(4) 0.006(4) -0.030(5)
C52T 0.083(6) 0.086(6) 0.067(5) -0.003(5) 0.004(4) -0.032(5)
C53T 0.088(6) 0.086(6) 0.056(5) 0.005(4) 0.000(4) -0.026(5)
C54T 0.083(5) 0.096(6) 0.059(5) -0.014(4) 0.002(4) -0.024(5)
C55T 0.087(5) 0.091(6) 0.062(5) -0.011(4) 0.001(4) -0.033(5)
C56T 0.084(5) 0.085(5) 0.050(4) -0.007(4) 0.005(4) -0.019(5)
C61T 0.085(6) 0.096(6) 0.059(5) -0.003(5) 0.022(4) -0.015(5)
C62T 0.091(6) 0.110(7) 0.060(5) 0.004(5) 0.003(5) -0.015(6)
C63T 0.090(6) 0.129(7) 0.068(6) -0.006(5) -0.001(5) -0.020(6)
C64T 0.092(6) 0.116(7) 0.071(5) -0.006(5) -0.007(5) -0.017(6)
N11U 0.193(8) 0.206(9) 0.115(7) -0.048(6) -0.018(6) -0.142(8)
C12U 0.163(8) 0.220(9) 0.122(7) -0.054(7) -0.023(7) -0.104(7)
C13U 0.223(10) 0.247(11) 0.157(10) -0.058(9) -0.037(9) -0.137(9)
C14U 0.258(11) 0.260(12) 0.178(11) -0.037(10) -0.049(9) -0.172(10)
C15U 0.269(11) 0.241(11) 0.181(11) -0.024(9) -0.041(9) -0.192(10)
C16U 0.251(10) 0.218(11) 0.147(9) -0.038(8) -0.026(8) -0.177(9)
N21U 0.119(7) 0.140(7) 0.087(6) -0.031(5) -0.007(5) 0.002(5)
N22U 0.104(6) 0.148(7) 0.088(6) -0.023(5) 0.001(5) -0.031(5)
C23U 0.096(6) 0.176(8) 0.090(6) -0.044(6) -0.010(6) -0.030(6)
C24U 0.108(8) 0.155(9) 0.097(7) -0.042(7) -0.015(6) 0.012(7)
C25U 0.129(8) 0.149(9) 0.110(7) -0.056(7) -0.013(6) 0.031(7)
C26U 0.148(9) 0.126(8) 0.093(7) -0.009(6) 0.011(6) -0.021(6)
N31U 0.119(6) 0.081(5) 0.077(5) -0.006(4) 0.011(4) -0.036(5)
C32U 0.128(6) 0.080(6) 0.063(5) -0.011(4) 0.002(5) -0.027(5)
C33U 0.137(8) 0.096(7) 0.078(6) -0.021(5) 0.014(5) -0.050(6)
C34U 0.139(8) 0.094(7) 0.091(6) -0.025(5) 0.007(6) -0.062(6)
C35U 0.140(7) 0.097(6) 0.092(6) -0.021(5) 0.000(6) -0.067(6)
C36U 0.116(7) 0.099(6) 0.079(6) -0.006(5) -0.009(5) -0.049(6)
N41U 0.134(6) 0.107(5) 0.048(4) -0.002(4) -0.006(4) 0.001(5)
N42U 0.118(6) 0.082(5) 0.058(4) -0.014(4) -0.004(4) -0.007(5)
C43U 0.121(6) 0.080(6) 0.058(5) -0.018(4) 0.005(5) -0.009(5)
C44U 0.153(8) 0.071(6) 0.058(5) 0.001(5) 0.009(6) 0.001(6)
C45U 0.167(8) 0.081(6) 0.050(5) 0.001(5) 0.003(6) 0.004(7)
C46U 0.122(7) 0.118(7) 0.069(6) -0.010(5) -0.015(6) 0.001(7)
C51U 0.129(7) 0.108(7) 0.080(6) 0.012(5) 0.009(6) 0.000(6)
C52U 0.131(7) 0.105(7) 0.068(6) 0.007(5) 0.002(6) 0.001(6)
C53U 0.121(7) 0.088(7) 0.055(5) 0.010(5) 0.000(5) 0.003(5)
C54U 0.128(7) 0.098(7) 0.070(6) 0.005(5) 0.007(5) -0.007(6)
C55U 0.124(7) 0.086(6) 0.079(6) 0.031(5) 0.002(5) -0.010(5)
C56U 0.140(7) 0.095(7) 0.097(7) 0.033(5) 0.015(6) -0.013(6)
C61U 0.142(8) 0.094(8) 0.159(9) 0.047(7) 0.008(8) -0.016(7)
C62U 0.155(9) 0.113(9) 0.192(10) 0.048(8) 0.024(8) -0.040(7)
C63U 0.160(9) 0.115(8) 0.161(10) 0.038(7) -0.006(8) -0.041(8)
C64U 0.149(8) 0.112(8) 0.112(8) 0.032(6) 0.001(7) -0.026(7)
N11V 0.083(5) 0.072(5) 0.092(5) -0.019(4) -0.006(4) -0.034(4)
C12V 0.090(5) 0.067(5) 0.088(6) -0.023(4) -0.007(4) -0.036(4)
C13V 0.098(6) 0.083(6) 0.098(7) -0.033(5) 0.017(5) -0.025(5)
C14V 0.090(6) 0.096(7) 0.107(7) -0.044(5) 0.024(5) -0.025(5)
C15V 0.095(6) 0.097(6) 0.111(7) -0.033(6) 0.014(6) -0.037(5)
C16V 0.099(6) 0.073(6) 0.103(6) -0.037(5) 0.008(5) -0.037(5)
N21V 0.106(5) 0.069(4) 0.075(4) 0.001(4) -0.029(4) -0.038(4)
N22V 0.099(5) 0.064(4) 0.075(5) -0.016(3) -0.024(4) -0.035(4)
C23V 0.094(5) 0.075(5) 0.078(5) -0.019(4) -0.017(4) -0.032(5)
C24V 0.105(6) 0.079(5) 0.083(6) -0.017(5) -0.022(5) -0.027(5)
C25V 0.106(6) 0.071(5) 0.081(6) -0.007(5) -0.021(5) -0.031(5)
C26V 0.102(6) 0.072(5) 0.080(6) 0.012(4) -0.017(5) -0.049(5)
N31V 0.243(10) 0.123(7) 0.091(6) -0.025(5) -0.019(6) -0.109(7)
C32V 0.248(9) 0.124(7) 0.084(6) -0.009(6) -0.037(7) -0.106(7)
C33V 0.257(11) 0.145(9) 0.106(8) -0.028(7) -0.031(8) -0.118(8)
C34V 0.250(11) 0.167(10) 0.131(9) -0.031(8) -0.015(9) -0.116(9)
C35V 0.248(11) 0.165(9) 0.133(9) -0.024(8) -0.021(9) -0.129(9)
C36V 0.243(11) 0.147(9) 0.111(8) -0.019(7) -0.017(8) -0.120(8)
N41V 0.260(9) 0.083(5) 0.077(5) -0.016(4) -0.038(6) -0.041(6)
N42V 0.231(9) 0.087(6) 0.072(5) -0.010(4) -0.036(6) -0.060(6)
C43V 0.260(9) 0.083(6) 0.073(6) -0.017(5) -0.036(6) -0.082(6)
C44V 0.285(11) 0.100(7) 0.092(7) -0.008(6) -0.055(8) -0.060(8)
C45V 0.269(11) 0.066(6) 0.090(7) -0.006(5) -0.049(8) -0.051(7)
C46V 0.202(9) 0.075(6) 0.075(6) -0.007(5) -0.032(7) -0.010(6)
C51V 0.121(6) 0.057(5) 0.073(5) 0.017(4) -0.027(5) -0.025(5)
C52V 0.128(7) 0.059(5) 0.068(5) 0.005(4) -0.020(5) -0.034(5)
C53V 0.153(8) 0.056(5) 0.079(6) -0.001(4) -0.024(5) -0.027(6)
C54V 0.169(8) 0.064(5) 0.073(5) 0.002(4) -0.041(5) -0.004(6)
C55V 0.138(7) 0.088(6) 0.060(5) 0.008(5) -0.016(5) -0.008(6)
C56V 0.124(7) 0.092(6) 0.068(5) 0.020(5) -0.023(5) -0.023(5)
C61V 0.132(8) 0.112(7) 0.084(6) 0.032(6) -0.019(6) -0.041(6)
C62V 0.139(8) 0.130(8) 0.111(8) 0.034(7) -0.024(7) -0.045(7)
C63V 0.147(9) 0.127(8) 0.114(8) 0.039(6) -0.025(8) -0.030(7)
C64V 0.146(8) 0.119(8) 0.087(6) 0.029(6) -0.027(6) -0.018(7)
N11W 0.112(6) 0.082(5) 0.191(8) -0.040(6) -0.027(6) -0.024(5)
C12W 0.111(6) 0.085(6) 0.167(8) -0.022(6) -0.043(7) -0.013(5)
C13W 0.109(7) 0.112(8) 0.216(10) -0.033(8) -0.026(8) -0.019(6)
C14W 0.133(8) 0.118(8) 0.249(11) -0.044(9) -0.002(9) -0.026(8)
C15W 0.136(9) 0.114(8) 0.257(11) -0.055(8) -0.024(10) -0.025(7)
C16W 0.123(8) 0.105(7) 0.229(10) -0.048(8) -0.028(8) -0.030(6)
N21W 0.102(5) 0.085(5) 0.087(5) 0.020(4) -0.045(4) -0.038(4)
N22W 0.113(6) 0.075(5) 0.109(6) 0.010(4) -0.040(5) -0.035(4)
C23W 0.103(6) 0.087(6) 0.113(6) -0.001(5) -0.045(5) -0.028(5)
C24W 0.116(7) 0.106(7) 0.099(7) 0.014(6) -0.037(6) -0.042(6)
C25W 0.108(6) 0.109(6) 0.078(6) 0.025(5) -0.052(5) -0.049(5)
C26W 0.104(6) 0.086(6) 0.097(6) -0.017(5) -0.042(5) -0.028(5)
N31W 0.134(6) 0.076(5) 0.071(5) -0.005(4) -0.026(4) -0.036(5)
C32W 0.130(7) 0.076(5) 0.063(5) -0.013(4) -0.027(5) -0.024(5)
C33W 0.139(8) 0.099(6) 0.077(6) -0.015(5) -0.035(5) -0.024(6)
C34W 0.134(8) 0.093(7) 0.084(7) -0.025(5) -0.022(6) -0.010(6)
C35W 0.125(8) 0.098(7) 0.094(7) -0.034(5) -0.013(6) -0.004(6)
C36W 0.130(7) 0.087(6) 0.089(6) -0.020(5) -0.023(6) -0.029(6)
N41W 0.121(6) 0.073(5) 0.089(5) 0.004(4) -0.045(4) -0.031(5)
N42W 0.123(6) 0.060(4) 0.073(5) 0.002(4) -0.040(4) -0.016(4)
C43W 0.134(7) 0.074(5) 0.064(5) 0.001(4) -0.040(5) -0.026(5)
C44W 0.133(7) 0.064(5) 0.081(6) 0.002(5) -0.055(5) -0.021(5)
C45W 0.131(7) 0.090(6) 0.092(6) 0.002(5) -0.062(5) -0.023(6)
C46W 0.107(7) 0.090(6) 0.087(6) -0.007(5) -0.035(5) -0.033(5)
C51W 0.097(6) 0.072(5) 0.090(5) -0.008(4) -0.030(5) -0.042(4)
C52W 0.090(6) 0.082(5) 0.088(5) -0.001(4) -0.045(5) -0.042(5)
C53W 0.086(6) 0.072(5) 0.084(5) -0.001(4) -0.035(5) -0.036(4)
C54W 0.097(6) 0.070(5) 0.093(5) -0.002(4) -0.034(5) -0.044(4)
C55W 0.106(6) 0.058(5) 0.101(5) -0.007(4) -0.021(5) -0.045(4)
C56W 0.110(6) 0.064(5) 0.096(5) -0.013(4) -0.028(5) -0.039(4)
C61W 0.139(8) 0.061(5) 0.107(6) -0.030(5) -0.007(6) -0.036(5)
C62W 0.161(9) 0.067(6) 0.131(8) -0.016(5) 0.015(7) -0.041(6)
C63W 0.143(8) 0.066(6) 0.133(8) -0.011(6) 0.009(7) -0.022(6)
C64W 0.111(7) 0.070(5) 0.127(7) -0.008(5) -0.005(6) -0.045(5)
N11X 0.092(5) 0.144(7) 0.105(6) -0.023(5) -0.025(4) -0.060(5)
C12X 0.111(6) 0.131(7) 0.106(6) -0.017(5) -0.034(5) -0.067(6)
C13X 0.106(6) 0.144(8) 0.117(7) -0.018(7) -0.025(6) -0.066(6)
C14X 0.098(7) 0.157(8) 0.113(7) -0.012(7) -0.011(6) -0.075(6)
C15X 0.084(6) 0.173(9) 0.119(7) -0.033(7) -0.027(5) -0.058(6)
C16X 0.090(6) 0.164(8) 0.125(7) -0.028(7) -0.039(6) -0.053(6)
N21X 0.136(6) 0.102(5) 0.100(5) -0.010(4) -0.031(5) -0.066(5)
N22X 0.133(6) 0.100(5) 0.078(5) -0.013(4) -0.021(5) -0.072(5)
C23X 0.120(6) 0.110(6) 0.101(6) -0.015(5) -0.037(5) -0.062(5)
C24X 0.132(7) 0.098(7) 0.112(7) -0.010(6) -0.034(6) -0.064(6)
C25X 0.130(7) 0.096(7) 0.110(7) -0.018(5) -0.022(6) -0.064(6)
C26X 0.134(7) 0.103(6) 0.097(6) -0.012(5) -0.052(6) -0.058(6)
N31X 0.128(6) 0.100(6) 0.093(5) -0.009(4) -0.043(5) -0.050(5)
C32X 0.126(7) 0.089(6) 0.096(5) -0.008(5) -0.044(5) -0.057(5)
C33X 0.142(8) 0.096(7) 0.092(6) 0.005(5) -0.054(6) -0.046(6)
C34X 0.126(8) 0.111(7) 0.102(7) 0.026(6) -0.048(6) -0.028(6)
C35X 0.133(8) 0.099(7) 0.108(7) 0.007(6) -0.039(6) -0.037(6)
C36X 0.134(8) 0.099(7) 0.099(7) 0.007(5) -0.041(6) -0.041(6)
N41X 0.141(6) 0.095(5) 0.095(5) -0.019(4) -0.019(5) -0.077(5)
N42X 0.134(6) 0.077(5) 0.099(5) -0.007(4) -0.038(5) -0.055(5)
C43X 0.138(7) 0.088(5) 0.083(5) -0.005(4) -0.033(5) -0.066(5)
C44X 0.144(8) 0.110(6) 0.091(6) -0.013(5) -0.030(6) -0.081(6)
C45X 0.149(8) 0.105(6) 0.100(6) -0.024(5) -0.020(6) -0.082(6)
C46X 0.157(8) 0.073(5) 0.111(7) -0.015(5) -0.020(6) -0.062(5)
C51X 0.152(7) 0.087(5) 0.083(5) -0.009(5) -0.052(5) -0.054(5)
C52X 0.138(7) 0.073(5) 0.092(6) -0.011(5) -0.054(5) -0.048(5)
C53X 0.148(7) 0.059(5) 0.082(6) -0.015(4) -0.038(6) -0.038(5)
C54X 0.157(7) 0.076(5) 0.081(5) -0.025(4) -0.039(5) -0.059(5)
C55X 0.158(7) 0.081(5) 0.089(6) -0.016(5) -0.054(5) -0.054(5)
C56X 0.150(7) 0.090(5) 0.083(5) -0.008(4) -0.057(5) -0.065(5)
C61X 0.165(8) 0.100(6) 0.112(7) 0.008(6) -0.071(6) -0.066(6)
C62X 0.168(9) 0.094(7) 0.130(8) 0.002(6) -0.076(7) -0.058(6)
C63X 0.150(8) 0.097(7) 0.141(8) -0.017(6) -0.071(7) -0.043(6)
C64X 0.155(8) 0.087(6) 0.120(7) -0.021(5) -0.053(6) -0.061(6)
C11Z 0.090(7) 0.080(7) 0.107(8) -0.011(6) -0.010(6) -0.044(6)
C12Z 0.128(9) 0.075(6) 0.067(6) -0.013(5) -0.016(6) -0.039(6)
N13Z 0.142(9) 0.121(8) 0.128(8) -0.042(6) -0.028(7) -0.058(7)
C21Z 0.133(10) 0.139(10) 0.157(11) -0.009(9) -0.050(9) -0.062(9)
C22Z 0.119(10) 0.111(8) 0.086(7) -0.007(6) -0.020(8) -0.041(9)
N23Z 0.125(9) 0.139(8) 0.095(7) 0.011(6) -0.019(7) -0.052(8)
C31Z 0.194(15) 0.141(12) 0.141(11) 0.001(9) -0.033(11) -0.081(10)
C32Z 0.166(14) 0.121(12) 0.130(10) 0.012(9) -0.045(10) -0.052(8)
N33Z 0.143(10) 0.132(10) 0.139(9) 0.019(7) -0.047(8) -0.059(7)
C41Z 0.221(14) 0.133(10) 0.092(8) -0.037(7) 0.001(9) -0.103(10)
C42Z 0.132(9) 0.114(9) 0.082(7) -0.048(7) 0.013(7) -0.061(7)
N43Z 0.119(7) 0.112(7) 0.083(6) -0.024(6) 0.021(6) -0.049(6)
C51Z 0.091(8) 0.144(10) 0.083(7) 0.001(7) -0.021(6) -0.029(7)
C52Z 0.081(7) 0.119(8) 0.090(7) 0.005(7) -0.030(5) -0.040(7)
N53Z 0.100(8) 0.147(9) 0.128(9) 0.003(8) -0.018(6) -0.050(7)
C61Z 0.131(11) 0.125(11) 0.274(18) -0.023(12) -0.085(12) -0.025(10)
C62Z 0.091(8) 0.134(11) 0.129(9) 0.000(10) -0.059(7) -0.023(9)
N63Z 0.099(7) 0.156(10) 0.120(8) -0.029(8) -0.038(6) -0.043(8)
C71Z 0.184(18) 0.28(2) 0.26(2) -0.147(17) -0.062(14) 0.010(16)
C72Z 0.153(16) 0.153(11) 0.178(16) -0.070(11) -0.002(10) -0.058(12)
N73Z 0.151(12) 0.169(11) 0.186(14) -0.059(10) 0.018(9) -0.090(10)
C81Z 0.163(17) 0.187(19) 0.46(3) -0.061(18) -0.010(19) -0.084(14)
C82Z 0.153(17) 0.167(19) 0.35(2) 0.001(16) -0.029(18) -0.086(13)
N83Z 0.142(13) 0.189(16) 0.263(18) 0.025(12) -0.054(13) -0.085(11)
C91Z 0.211(17) 0.171(14) 0.161(14) -0.010(11) -0.029(12) -0.095(12)
C92Z 0.205(17) 0.124(10) 0.110(11) 0.015(8) -0.059(11) -0.082(11)
N93Z 0.227(16) 0.123(9) 0.132(10) 0.029(7) -0.045(10) -0.096(10)
C11Y 0.36(3) 0.141(14) 0.27(2) 0.004(14) -0.19(2) -0.102(16)
C12Y 0.31(2) 0.148(18) 0.28(3) 0.023(15) -0.16(2) -0.110(16)
N13Y 0.36(2) 0.20(2) 0.31(3) -0.014(15) -0.13(2) -0.088(18)
C21Y 0.262(19) 0.142(13) 0.115(12) 0.009(8) -0.085(11) -0.126(14)
C22Y 0.28(2) 0.205(18) 0.138(16) 0.015(12) -0.046(12) -0.170(17)
N23Y 0.29(2) 0.29(2) 0.23(2) -0.036(15) 0.057(14) -0.168(18)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N11A 2.264(4) . ?
Cd1 N22M 2.307(4) . ?
Cd1 N11C 2.308(4) . ?
Cd1 N22C 2.326(4) . ?
Cd1 N11M 2.349(4) . ?
Cd1 N22A 2.352(4) . ?
Cd2 N31A 2.272(4) . ?
Cd2 N11B 2.291(4) . ?
Cd2 N22V 2.292(4) . ?
Cd2 N42A 2.322(4) . ?
Cd2 N11V 2.365(4) . ?
Cd2 N22B 2.397(5) . ?
Cd3 N31C 2.247(5) . ?
Cd3 N31B 2.278(5) . ?
Cd3 N22S 2.293(5) . ?
Cd3 N42B 2.314(4) . ?
Cd3 N11S 2.382(5) . ?
Cd3 N42C 2.392(5) . ?
Cd4 N11F 2.279(5) . ?
Cd4 N22D 2.293(6) . ?
Cd4 N22N 2.307(5) . ?
Cd4 N11D 2.311(5) . ?
Cd4 N11N 2.342(5) . ?
Cd4 N22F 2.346(6) . ?
Cd5 N11E 2.274(5) . ?
Cd5 N31D 2.290(5) . ?
Cd5 N22P 2.306(5) . ?
Cd5 N22E 2.310(5) . ?
Cd5 N11P 2.349(5) . ?
Cd5 N42D 2.377(6) . ?
Cd6 N31E 2.280(5) . ?
Cd6 N31F 2.290(4) . ?
Cd6 N22T 2.313(5) . ?
Cd6 N42F 2.332(5) . ?
Cd6 N42E 2.366(4) . ?
Cd6 N11T 2.383(5) . ?
Cd7 N22Q 2.232(7) . ?
Cd7 N11G 2.289(5) . ?
Cd7 N11I 2.311(5) . ?
Cd7 N22I 2.345(7) . ?
Cd7 N22G 2.359(5) . ?
Cd7 N11Q 2.404(6) . ?
Cd8 N22U 2.284(6) . ?
Cd8 N31G 2.315(5) . ?
Cd8 N11H 2.327(6) . ?
Cd8 N42G 2.332(5) . ?
Cd8 N11U 2.340(6) . ?
Cd8 N22H 2.352(6) . ?
Cd9 N22W 2.293(5) . ?
Cd9 N31I 2.294(6) . ?
Cd9 N42I 2.314(5) . ?
Cd9 N42H 2.339(6) . ?
Cd9 N31H 2.341(6) . ?
Cd9 N11W 2.363(6) . ?
Cd10 N11L 2.289(5) . ?
Cd10 N22O 2.292(6) . ?
Cd10 N11J 2.294(5) . ?
Cd10 N22L 2.308(5) . ?
Cd10 N11O 2.314(8) . ?
Cd10 N22J 2.393(6) . ?
Cd11 N11K 2.259(6) . ?
Cd11 N22R 2.293(5) . ?
Cd11 N11R 2.335(5) . ?
Cd11 N31J 2.340(6) . ?
Cd11 N42J 2.351(7) . ?
Cd11 N22K 2.372(6) . ?
Cd12 N31L 2.289(5) . ?
Cd12 N31K 2.299(5) . ?
Cd12 N42K 2.316(5) . ?
Cd12 N22X 2.319(6) . ?
Cd12 N42L 2.364(5) . ?
Cd12 N11X 2.400(5) . ?
Cd13 N42N 2.304(7) . ?
Cd13 N31M 2.308(5) . ?
Cd13 N42O 2.317(5) . ?
Cd13 N42M 2.325(6) . ?
Cd13 N31O 2.352(5) . ?
Cd13 N31N 2.354(8) . ?
Cd14 N31P 2.284(6) . ?
Cd14 N42P 2.305(5) . ?
Cd14 N42R 2.306(6) . ?
Cd14 N42Q 2.306(5) . ?
Cd14 N31R 2.337(6) . ?
Cd14 N31Q 2.346(4) . ?
Cd15 N42S 2.303(7) . ?
Cd15 N42U 2.306(4) . ?
Cd15 N42T 2.310(6) . ?
Cd15 N31U 2.321(5) . ?
Cd15 N31S 2.334(8) . ?
Cd15 N31T 2.365(4) . ?
Cd16 N42X 2.294(5) . ?
Cd16 N42W 2.312(5) . ?
Cd16 N31W 2.312(5) . ?
Cd16 N42V 2.313(6) . ?
Cd16 N31X 2.337(5) . ?
Cd16 N31V 2.364(7) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C23A 1.350(7) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H1A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H2A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H3A 0.9500 . ?
C16A H4A 0.9500 . ?
N21A C26A 1.375(10) . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H5A 0.9500 . ?
C25A H6A 0.9500 . ?
C26A C51A 1.509(10) . ?
C26A H7A 0.9900 . ?
C26A H8B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C43A 1.335(6) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H9A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H10A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H11A 0.9500 . ?
C36A H12A 0.9500 . ?
N41A C46A 1.401(8) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H13A 0.9500 . ?
C45A H14A 0.9500 . ?
C46A C54A 1.480(9) . ?
C46A H15A 0.9900 . ?
C46A H16B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H17A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H18A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H19A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H20A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H21A 0.9500 . ?
C64A H22A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C23B 1.370(8) . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H23B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H24B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H25B 0.9500 . ?
C16B H26B 0.9500 . ?
N21B C26B 1.397(11) . ?
N21B C25B 1.4200 . ?
N21B N22B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H27B 0.9500 . ?
C25B H28B 0.9500 . ?
C26B C51B 1.531(11) . ?
C26B H29C 0.9900 . ?
C26B H30D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C43B 1.360(7) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B H31B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H32B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H33B 0.9500 . ?
C36B H34B 0.9500 . ?
N41B C46B 1.399(10) . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H35B 0.9500 . ?
C45B H36B 0.9500 . ?
C46B C54B 1.507(11) . ?
C46B H37C 0.9900 . ?
C46B H38D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H39B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H40B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C64B 1.3900 . ?
C56B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H41B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H42B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H43B 0.9500 . ?
C64B H44B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C23C 1.346(5) . ?
C12C C13C 1.3900 . ?
C13C C14C 1.3900 . ?
C13C H45C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H46C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H47C 0.9500 . ?
C16C H48C 0.9500 . ?
N21C C26C 1.366(7) . ?
N21C C25C 1.4200 . ?
N21C N22C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H49C 0.9500 . ?
C25C H50C 0.9500 . ?
C26C C51C 1.555(10) . ?
C26C H51E 0.9900 . ?
C26C H52F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C43C 1.324(9) . ?
C32C C33C 1.3900 . ?
C33C C34C 1.3900 . ?
C33C H53C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H54C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H55C 0.9500 . ?
C36C H56C 0.9500 . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N41C C46C 1.424(14) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H57C 0.9500 . ?
C45C H58C 0.9500 . ?
C46C C54C 1.454(12) . ?
C46C H59E 0.9900 . ?
C46C H60F 0.9900 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C C53C 1.3900 . ?
C52C H61C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H62C 0.9500 . ?
C54C C55C 1.3900 . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H63C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H64C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H65C 0.9500 . ?
C64C H66C 0.9500 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C23D 1.367(8) . ?
C12D C13D 1.3900 . ?
C13D C14D 1.3900 . ?
C13D H67D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H68D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H69D 0.9500 . ?
C16D H70D 0.9500 . ?
N21D C26D 1.378(12) . ?
N21D N22D 1.4200 . ?
N21D C25D 1.4200 . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C24D C25D 1.4200 . ?
C24D H71D 0.9500 . ?
C25D H72D 0.9500 . ?
C26D C51D 1.517(12) . ?
C26D H73G 0.9900 . ?
C26D H74H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C43D 1.341(9) . ?
C32D C33D 1.3900 . ?
C33D C34D 1.3900 . ?
C33D H75D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H76D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H77D 0.9500 . ?
C36D H78D 0.9500 . ?
N41D C45D 1.4200 . ?
N41D N42D 1.4200 . ?
N41D C46D 1.428(15) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C44D C45D 1.4200 . ?
C44D H79D 0.9500 . ?
C45D H80D 0.9500 . ?
C46D C54D 1.517(13) . ?
C46D H81G 0.9900 . ?
C46D H82H 0.9900 . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C52D H83D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H84D 0.9500 . ?
C54D C55D 1.3900 . ?
C55D C56D 1.3900 . ?
C55D C64D 1.3900 . ?
C56D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D H85D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H86D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H87D 0.9500 . ?
C64D H88D 0.9500 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C23E 1.338(7) . ?
C12E C13E 1.3900 . ?
C13E C14E 1.3900 . ?
C13E H89E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H90E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H91E 0.9500 . ?
C16E H92E 0.9500 . ?
N21E C26E 1.379(10) . ?
N21E N22E 1.4200 . ?
N21E C25E 1.4200 . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C24E C25E 1.4200 . ?
C24E H93E 0.9500 . ?
C25E H94E 0.9500 . ?
C26E C51E 1.514(11) . ?
C26E H95I 0.9900 . ?
C26E H96J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C43E 1.340(7) . ?
C32E C33E 1.3900 . ?
C33E C34E 1.3900 . ?
C33E H97E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H98E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H99E 0.9500 . ?
C36E H100 0.9500 . ?
N41E C46E 1.372(10) . ?
N41E C45E 1.4200 . ?
N41E N42E 1.4200 . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C44E C45E 1.4200 . ?
C44E H101 0.9500 . ?
C45E H102 0.9500 . ?
C46E C54E 1.542(10) . ?
C46E H103 0.9900 . ?
C46E H104 0.9900 . ?
C51E C52E 1.3900 . ?
C51E C56E 1.3900 . ?
C52E C53E 1.3900 . ?
C52E H105 0.9500 . ?
C53E C54E 1.3900 . ?
C53E H106 0.9500 . ?
C54E C55E 1.3900 . ?
C55E C56E 1.3900 . ?
C55E C64E 1.3900 . ?
C56E C61E 1.3900 . ?
C61E C62E 1.3900 . ?
C61E H107 0.9500 . ?
C62E C63E 1.3900 . ?
C62E H108 0.9500 . ?
C63E C64E 1.3900 . ?
C63E H109 0.9500 . ?
C64E H110 0.9500 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C23F 1.355(10) . ?
C12F C13F 1.3900 . ?
C13F C14F 1.3900 . ?
C13F H111 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H112 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H113 0.9500 . ?
C16F H114 0.9500 . ?
N21F C26F 1.403(14) . ?
N21F N22F 1.4200 . ?
N21F C25F 1.4200 . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C24F C25F 1.4200 . ?
C24F H115 0.9500 . ?
C25F H116 0.9500 . ?
C26F C51F 1.471(14) . ?
C26F H117 0.9900 . ?
C26F H118 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C43F 1.336(6) . ?
C32F C33F 1.3900 . ?
C33F C34F 1.3900 . ?
C33F H119 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H120 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H121 0.9500 . ?
C36F H122 0.9500 . ?
N41F C46F 1.371(10) . ?
N41F C45F 1.4200 . ?
N41F N42F 1.4200 . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C44F C45F 1.4200 . ?
C44F H123 0.9500 . ?
C45F H124 0.9500 . ?
C46F C54F 1.484(13) . ?
C46F H125 0.9900 . ?
C46F H126 0.9900 . ?
C51F C52F 1.3900 . ?
C51F C56F 1.3900 . ?
C52F C53F 1.3900 . ?
C52F H127 0.9500 . ?
C53F C54F 1.3900 . ?
C53F H128 0.9500 . ?
C54F C55F 1.3900 . ?
C55F C56F 1.3900 . ?
C55F C64F 1.3900 . ?
C56F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F H129 0.9500 . ?
C62F C63F 1.3900 . ?
C62F H130 0.9500 . ?
C63F C64F 1.3900 . ?
C63F H131 0.9500 . ?
C64F H132 0.9500 . ?
N11G C12G 1.3900 . ?
N11G C16G 1.3900 . ?
C12G C23G 1.330(8) . ?
C12G C13G 1.3900 . ?
C13G C14G 1.3900 . ?
C13G H133 0.9500 . ?
C14G C15G 1.3900 . ?
C14G H134 0.9500 . ?
C15G C16G 1.3900 . ?
C15G H135 0.9500 . ?
C16G H136 0.9500 . ?
N21G C26G 1.419(11) . ?
N21G C25G 1.4200 . ?
N21G N22G 1.4200 . ?
N22G C23G 1.4200 . ?
C23G C24G 1.4200 . ?
C24G C25G 1.4200 . ?
C24G H137 0.9500 . ?
C25G H138 0.9500 . ?
C26G C51G 1.517(10) . ?
C26G H139 0.9900 . ?
C26G H140 0.9900 . ?
N31G C32G 1.3900 . ?
N31G C36G 1.3900 . ?
C32G C43G 1.348(8) . ?
C32G C33G 1.3900 . ?
C33G C34G 1.3900 . ?
C33G H141 0.9500 . ?
C34G C35G 1.3900 . ?
C34G H142 0.9500 . ?
C35G C36G 1.3900 . ?
C35G H143 0.9500 . ?
C36G H144 0.9500 . ?
N41G C46G 1.410(13) . ?
N41G C45G 1.4200 . ?
N41G N42G 1.4200 . ?
N42G C43G 1.4200 . ?
C43G C44G 1.4200 . ?
C44G C45G 1.4200 . ?
C44G H145 0.9500 . ?
C45G H146 0.9500 . ?
C46G C54G 1.539(12) . ?
C46G H147 0.9900 . ?
C46G H148 0.9900 . ?
C51G C52G 1.3900 . ?
C51G C56G 1.3900 . ?
C52G C53G 1.3900 . ?
C52G H149 0.9500 . ?
C53G C54G 1.3900 . ?
C53G H150 0.9500 . ?
C54G C55G 1.3900 . ?
C55G C56G 1.3900 . ?
C55G C64G 1.3900 . ?
C56G C61G 1.3900 . ?
C61G C62G 1.3900 . ?
C61G H151 0.9500 . ?
C62G C63G 1.3900 . ?
C62G H152 0.9500 . ?
C63G C64G 1.3900 . ?
C63G H153 0.9500 . ?
C64G H154 0.9500 . ?
N11H C12H 1.3900 . ?
N11H C16H 1.3900 . ?
C12H C23H 1.336(9) . ?
C12H C13H 1.3900 . ?
C13H C14H 1.3900 . ?
C13H H155 0.9500 . ?
C14H C15H 1.3900 . ?
C14H H156 0.9500 . ?
C15H C16H 1.3900 . ?
C15H H157 0.9500 . ?
C16H H158 0.9500 . ?
N21H C26H 1.387(13) . ?
N21H N22H 1.4200 . ?
N21H C25H 1.4200 . ?
N22H C23H 1.4200 . ?
C23H C24H 1.4200 . ?
C24H C25H 1.4200 . ?
C24H H159 0.9500 . ?
C25H H160 0.9500 . ?
C26H C51H 1.497(14) . ?
C26H H161 0.9900 . ?
C26H H162 0.9900 . ?
N31H C32H 1.3900 . ?
N31H C36H 1.3900 . ?
C32H C43H 1.367(10) . ?
C32H C33H 1.3900 . ?
C33H C34H 1.3900 . ?
C33H H163 0.9500 . ?
C34H C35H 1.3900 . ?
C34H H164 0.9500 . ?
C35H C36H 1.3900 . ?
C35H H165 0.9500 . ?
C36H H166 0.9500 . ?
N41H N42H 1.4200 . ?
N41H C45H 1.4200 . ?
N41H C46H 1.450(13) . ?
N42H C43H 1.4200 . ?
C43H C44H 1.4200 . ?
C44H C45H 1.4200 . ?
C44H H167 0.9500 . ?
C45H H168 0.9500 . ?
C46H C54H 1.538(14) . ?
C46H H169 0.9900 . ?
C46H H170 0.9900 . ?
C51H C52H 1.3900 . ?
C51H C56H 1.3900 . ?
C52H C53H 1.3900 . ?
C52H H171 0.9500 . ?
C53H C54H 1.3900 . ?
C53H H172 0.9500 . ?
C54H C55H 1.3900 . ?
C55H C56H 1.3900 . ?
C55H C64H 1.3900 . ?
C56H C61H 1.3900 . ?
C61H C62H 1.3900 . ?
C61H H173 0.9500 . ?
C62H C63H 1.3900 . ?
C62H H174 0.9500 . ?
C63H C64H 1.3900 . ?
C63H H175 0.9500 . ?
C64H H176 0.9500 . ?
N11I C12I 1.3900 . ?
N11I C16I 1.3900 . ?
C12I C23I 1.369(9) . ?
C12I C13I 1.3900 . ?
C13I C14I 1.3900 . ?
C13I H177 0.9500 . ?
C14I C15I 1.3900 . ?
C14I H178 0.9500 . ?
C15I C16I 1.3900 . ?
C15I H179 0.9500 . ?
C16I H180 0.9500 . ?
N21I C26I 1.402(12) . ?
N21I C25I 1.4200 . ?
N21I N22I 1.4200 . ?
N22I C23I 1.4200 . ?
C23I C24I 1.4200 . ?
C24I C25I 1.4200 . ?
C24I H181 0.9500 . ?
C25I H182 0.9500 . ?
C26I C51I 1.561(13) . ?
C26I H183 0.9900 . ?
C26I H184 0.9900 . ?
N31I C32I 1.3900 . ?
N31I C36I 1.3900 . ?
C32I C43I 1.356(10) . ?
C32I C33I 1.3900 . ?
C33I C34I 1.3900 . ?
C33I H185 0.9500 . ?
C34I C35I 1.3900 . ?
C34I H186 0.9500 . ?
C35I C36I 1.3900 . ?
C35I H187 0.9500 . ?
C36I H188 0.9500 . ?
N41I C46I 1.410(14) . ?
N41I C45I 1.4200 . ?
N41I N42I 1.4200 . ?
N42I C43I 1.4200 . ?
C43I C44I 1.4200 . ?
C44I C45I 1.4200 . ?
C44I H189 0.9500 . ?
C45I H190 0.9500 . ?
C46I C54I 1.530(13) . ?
C46I H191 0.9900 . ?
C46I H192 0.9900 . ?
C51I C52I 1.3900 . ?
C51I C56I 1.3900 . ?
C52I C53I 1.3900 . ?
C52I H193 0.9500 . ?
C53I C54I 1.3900 . ?
C53I H194 0.9500 . ?
C54I C55I 1.3900 . ?
C55I C56I 1.3900 . ?
C55I C64I 1.3900 . ?
C56I C61I 1.3900 . ?
C61I C62I 1.3900 . ?
C61I H195 0.9500 . ?
C62I C63I 1.3900 . ?
C62I H196 0.9500 . ?
C63I C64I 1.3900 . ?
C63I H197 0.9500 . ?
C64I H198 0.9500 . ?
N11J C12J 1.3900 . ?
N11J C16J 1.3900 . ?
C12J C23J 1.319(9) . ?
C12J C13J 1.3900 . ?
C13J C14J 1.3900 . ?
C13J H199 0.9500 . ?
C14J C15J 1.3900 . ?
C14J H200 0.9500 . ?
C15J C16J 1.3900 . ?
C15J H201 0.9500 . ?
C16J H202 0.9500 . ?
N21J C26J 1.396(13) . ?
N21J N22J 1.4200 . ?
N21J C25J 1.4200 . ?
N22J C23J 1.4200 . ?
C23J C24J 1.4200 . ?
C24J C25J 1.4200 . ?
C24J H203 0.9500 . ?
C25J H204 0.9500 . ?
C26J C51J 1.383(13) . ?
C26J H205 0.9900 . ?
C26J H206 0.9900 . ?
N31J C32J 1.3900 . ?
N31J C36J 1.3900 . ?
C32J C43J 1.283(9) . ?
C32J C33J 1.3900 . ?
C33J C34J 1.3900 . ?
C33J H207 0.9500 . ?
C34J C35J 1.3900 . ?
C34J H208 0.9500 . ?
C35J C36J 1.3900 . ?
C35J H209 0.9500 . ?
C36J H210 0.9500 . ?
N41J C46J 1.366(14) . ?
N41J C45J 1.4200 . ?
N41J N42J 1.4200 . ?
N42J C43J 1.4200 . ?
C43J C44J 1.4200 . ?
C44J C45J 1.4200 . ?
C44J H211 0.9500 . ?
C45J H212 0.9500 . ?
C46J C54J 1.441(14) . ?
C46J H213 0.9900 . ?
C46J H214 0.9900 . ?
C51J C52J 1.3900 . ?
C51J C56J 1.3900 . ?
C52J C53J 1.3900 . ?
C52J H215 0.9500 . ?
C53J C54J 1.3900 . ?
C53J H216 0.9500 . ?
C54J C55J 1.3900 . ?
C55J C56J 1.3900 . ?
C55J C64J 1.3900 . ?
C56J C61J 1.3900 . ?
C61J C62J 1.3900 . ?
C61J H217 0.9500 . ?
C62J C63J 1.3900 . ?
C62J H218 0.9500 . ?
C63J C64J 1.3900 . ?
C63J H219 0.9500 . ?
C64J H220 0.9500 . ?
N11K C12K 1.3900 . ?
N11K C16K 1.3900 . ?
C12K C23K 1.372(10) . ?
C12K C13K 1.3900 . ?
C13K C14K 1.3900 . ?
C13K H221 0.9500 . ?
C14K C15K 1.3900 . ?
C14K H222 0.9500 . ?
C15K C16K 1.3900 . ?
C15K H223 0.9500 . ?
C16K H224 0.9500 . ?
N21K N22K 1.4200 . ?
N21K C25K 1.4200 . ?
N21K C26K 1.456(14) . ?
N22K C23K 1.4200 . ?
C23K C24K 1.4200 . ?
C24K C25K 1.4200 . ?
C24K H225 0.9500 . ?
C25K H226 0.9500 . ?
C26K C51K 1.559(13) . ?
C26K H227 0.9900 . ?
C26K H228 0.9900 . ?
N31K C32K 1.3900 . ?
N31K C36K 1.3900 . ?
C32K C43K 1.356(8) . ?
C32K C33K 1.3900 . ?
C33K C34K 1.3900 . ?
C33K H229 0.9500 . ?
C34K C35K 1.3900 . ?
C34K H230 0.9500 . ?
C35K C36K 1.3900 . ?
C35K H231 0.9500 . ?
C36K H232 0.9500 . ?
N41K N42K 1.4200 . ?
N41K C45K 1.4200 . ?
N41K C46K 1.433(13) . ?
N42K C43K 1.4200 . ?
C43K C44K 1.4200 . ?
C44K C45K 1.4200 . ?
C44K H233 0.9500 . ?
C45K H234 0.9500 . ?
C46K C54K 1.470(13) . ?
C46K H235 0.9900 . ?
C46K H236 0.9900 . ?
C51K C52K 1.3900 . ?
C51K C56K 1.3900 . ?
C52K C53K 1.3900 . ?
C52K H237 0.9500 . ?
C53K C54K 1.3900 . ?
C53K H238 0.9500 . ?
C54K C55K 1.3900 . ?
C55K C56K 1.3900 . ?
C55K C64K 1.3900 . ?
C56K C61K 1.3900 . ?
C61K C62K 1.3900 . ?
C61K H239 0.9500 . ?
C62K C63K 1.3900 . ?
C62K H240 0.9500 . ?
C63K C64K 1.3900 . ?
C63K H241 0.9500 . ?
C64K H242 0.9500 . ?
N11L C12L 1.3900 . ?
N11L C16L 1.3900 . ?
C12L C23L 1.363(7) . ?
C12L C13L 1.3900 . ?
C13L C14L 1.3900 . ?
C13L H243 0.9500 . ?
C14L C15L 1.3900 . ?
C14L H244 0.9500 . ?
C15L C16L 1.3900 . ?
C15L H245 0.9500 . ?
C16L H246 0.9500 . ?
N21L C26L 1.377(8) . ?
N21L N22L 1.4200 . ?
N21L C25L 1.4200 . ?
N22L C23L 1.4200 . ?
C23L C24L 1.4200 . ?
C24L C25L 1.4200 . ?
C24L H247 0.9500 . ?
C25L H248 0.9500 . ?
C26L C51L 1.508(12) . ?
C26L H249 0.9900 . ?
C26L H250 0.9900 . ?
N31L C32L 1.3900 . ?
N31L C36L 1.3900 . ?
C32L C43L 1.337(8) . ?
C32L C33L 1.3900 . ?
C33L C34L 1.3900 . ?
C33L H251 0.9500 . ?
C34L C35L 1.3900 . ?
C34L H252 0.9500 . ?
C35L C36L 1.3900 . ?
C35L H253 0.9500 . ?
C36L H254 0.9500 . ?
N41L C46L 1.396(11) . ?
N41L N42L 1.4200 . ?
N41L C45L 1.4200 . ?
N42L C43L 1.4200 . ?
C43L C44L 1.4200 . ?
C44L C45L 1.4200 . ?
C44L H255 0.9500 . ?
C45L H256 0.9500 . ?
C46L C54L 1.513(12) . ?
C46L H257 0.9900 . ?
C46L H258 0.9900 . ?
C51L C52L 1.3900 . ?
C51L C56L 1.3900 . ?
C52L C53L 1.3900 . ?
C52L H259 0.9500 . ?
C53L C54L 1.3900 . ?
C53L H260 0.9500 . ?
C54L C55L 1.3900 . ?
C55L C56L 1.3900 . ?
C55L C64L 1.3900 . ?
C56L C61L 1.3900 . ?
C61L C62L 1.3900 . ?
C61L H261 0.9500 . ?
C62L C63L 1.3900 . ?
C62L H262 0.9500 . ?
C63L C64L 1.3900 . ?
C63L H263 0.9500 . ?
C64L H264 0.9500 . ?
N11M C12M 1.3900 . ?
N11M C16M 1.3900 . ?
C12M C23M 1.362(6) . ?
C12M C13M 1.3900 . ?
C13M C14M 1.3900 . ?
C13M H265 0.9500 . ?
C14M C15M 1.3900 . ?
C14M H266 0.9500 . ?
C15M C16M 1.3900 . ?
C15M H267 0.9500 . ?
C16M H268 0.9500 . ?
N21M C26M 1.366(9) . ?
N21M N22M 1.4200 . ?
N21M C25M 1.4200 . ?
N22M C23M 1.4200 . ?
C23M C24M 1.4200 . ?
C24M C25M 1.4200 . ?
C24M H269 0.9500 . ?
C25M H270 0.9500 . ?
C26M C51M 1.489(10) . ?
C26M H271 0.9900 . ?
C26M H272 0.9900 . ?
N31M C32M 1.3900 . ?
N31M C36M 1.3900 . ?
C32M C43M 1.385(9) . ?
C32M C33M 1.3900 . ?
C33M C34M 1.3900 . ?
C33M H273 0.9500 . ?
C34M C35M 1.3900 . ?
C34M H274 0.9500 . ?
C35M C36M 1.3900 . ?
C35M H275 0.9500 . ?
C36M H276 0.9500 . ?
N41M C46M 1.373(12) . ?
N41M N42M 1.4200 . ?
N41M C45M 1.4200 . ?
N42M C43M 1.4200 . ?
C43M C44M 1.4200 . ?
C44M C45M 1.4200 . ?
C44M H277 0.9500 . ?
C45M H278 0.9500 . ?
C46M C54M 1.508(11) . ?
C46M H279 0.9900 . ?
C46M H280 0.9900 . ?
C51M C52M 1.3900 . ?
C51M C56M 1.3900 . ?
C52M C53M 1.3900 . ?
C52M H281 0.9500 . ?
C53M C54M 1.3900 . ?
C53M H282 0.9500 . ?
C54M C55M 1.3900 . ?
C55M C56M 1.3900 . ?
C55M C64M 1.3900 . ?
C56M C61M 1.3900 . ?
C61M C62M 1.3900 . ?
C61M H283 0.9500 . ?
C62M C63M 1.3900 . ?
C62M H284 0.9500 . ?
C63M C64M 1.3900 . ?
C63M H285 0.9500 . ?
C64M H286 0.9500 . ?
N11N C12N 1.3900 . ?
N11N C16N 1.3900 . ?
C12N C23N 1.360(9) . ?
C12N C13N 1.3900 . ?
C13N C14N 1.3900 . ?
C13N H287 0.9500 . ?
C14N C15N 1.3900 . ?
C14N H288 0.9500 . ?
C15N C16N 1.3900 . ?
C15N H289 0.9500 . ?
C16N H290 0.9500 . ?
N21N C26N 1.409(13) . ?
N21N N22N 1.4200 . ?
N21N C25N 1.4200 . ?
N22N C23N 1.4200 . ?
C23N C24N 1.4200 . ?
C24N C25N 1.4200 . ?
C24N H291 0.9500 . ?
C25N H292 0.9500 . ?
C26N C51N 1.492(11) . ?
C26N H293 0.9900 . ?
C26N H294 0.9900 . ?
N31N C32N 1.3900 . ?
N31N C36N 1.3900 . ?
C32N C43N 1.349(14) . ?
C32N C33N 1.3900 . ?
C33N C34N 1.3900 . ?
C33N H295 0.9500 . ?
C34N C35N 1.3900 . ?
C34N H296 0.9500 . ?
C35N C36N 1.3900 . ?
C35N H297 0.9500 . ?
C36N H298 0.9500 . ?
N41N C46N 1.407(9) . ?
N41N N42N 1.4200 . ?
N41N C45N 1.4200 . ?
N42N C43N 1.4200 . ?
C43N C44N 1.4200 . ?
C44N C45N 1.4200 . ?
C44N H299 0.9500 . ?
C45N H300 0.9500 . ?
C46N C54N 1.536(7) . ?
C46N H301 0.9900 . ?
C46N H302 0.9900 . ?
C51N C52N 1.3900 . ?
C51N C56N 1.3900 . ?
C52N C53N 1.3900 . ?
C52N H303 0.9500 . ?
C53N C54N 1.3900 . ?
C53N H304 0.9500 . ?
C54N C55N 1.3900 . ?
C55N C56N 1.3900 . ?
C55N C64N 1.3900 . ?
C56N C61N 1.3900 . ?
C61N C62N 1.3900 . ?
C61N H305 0.9500 . ?
C62N C63N 1.3900 . ?
C62N H306 0.9500 . ?
C63N C64N 1.3900 . ?
C63N H307 0.9500 . ?
C64N H308 0.9500 . ?
N11O C12O 1.3900 . ?
N11O C16O 1.3900 . ?
C12O C23O 1.241(11) . ?
C12O C13O 1.3900 . ?
C13O C14O 1.3900 . ?
C13O H309 0.9500 . ?
C14O C15O 1.3900 . ?
C14O H310 0.9500 . ?
C15O C16O 1.3900 . ?
C15O H311 0.9500 . ?
C16O H312 0.9500 . ?
N21O N22O 1.4200 . ?
N21O C25O 1.4200 . ?
N21O C26O 1.447(13) . ?
N22O C23O 1.4200 . ?
C23O C24O 1.4200 . ?
C24O C25O 1.4200 . ?
C24O H313 0.9500 . ?
C25O H314 0.9500 . ?
C26O C51O 1.474(12) . ?
C26O H315 0.9900 . ?
C26O H316 0.9900 . ?
N31O C32O 1.3900 . ?
N31O C36O 1.3900 . ?
C32O C43O 1.363(8) . ?
C32O C33O 1.3900 . ?
C33O C34O 1.3900 . ?
C33O H317 0.9500 . ?
C34O C35O 1.3900 . ?
C34O H318 0.9500 . ?
C35O C36O 1.3900 . ?
C35O H319 0.9500 . ?
C36O H320 0.9500 . ?
N41O C46O 1.403(12) . ?
N41O N42O 1.4200 . ?
N41O C45O 1.4200 . ?
N42O C43O 1.4200 . ?
C43O C44O 1.4200 . ?
C44O C45O 1.4200 . ?
C44O H321 0.9500 . ?
C45O H322 0.9500 . ?
C46O C54O 1.521(12) . ?
C46O H323 0.9900 . ?
C46O H324 0.9900 . ?
C51O C52O 1.3900 . ?
C51O C56O 1.3900 . ?
C52O C53O 1.3900 . ?
C52O H325 0.9500 . ?
C53O C54O 1.3900 . ?
C53O H326 0.9500 . ?
C54O C55O 1.3900 . ?
C55O C56O 1.3900 . ?
C55O C64O 1.3900 . ?
C56O C61O 1.3900 . ?
C61O C62O 1.3900 . ?
C61O H327 0.9500 . ?
C62O C63O 1.3900 . ?
C62O H328 0.9500 . ?
C63O C64O 1.3900 . ?
C63O H329 0.9500 . ?
C64O H330 0.9500 . ?
N11P C12P 1.3900 . ?
N11P C16P 1.3900 . ?
C12P C23P 1.334(8) . ?
C12P C13P 1.3900 . ?
C13P C14P 1.3900 . ?
C13P H331 0.9500 . ?
C14P C15P 1.3900 . ?
C14P H332 0.9500 . ?
C15P C16P 1.3900 . ?
C15P H333 0.9500 . ?
C16P H334 0.9500 . ?
N21P C26P 1.406(13) . ?
N21P N22P 1.4200 . ?
N21P C25P 1.4200 . ?
N22P C23P 1.4200 . ?
C23P C24P 1.4200 . ?
C24P C25P 1.4200 . ?
C24P H335 0.9500 . ?
C25P H336 0.9500 . ?
C26P C51P 1.407(14) . ?
C26P H337 0.9900 . ?
C26P H338 0.9900 . ?
N31P C32P 1.3900 . ?
N31P C36P 1.3900 . ?
C32P C43P 1.369(10) . ?
C32P C33P 1.3900 . ?
C33P C34P 1.3900 . ?
C33P H339 0.9500 . ?
C34P C35P 1.3900 . ?
C34P H340 0.9500 . ?
C35P C36P 1.3900 . ?
C35P H341 0.9500 . ?
C36P H342 0.9500 . ?
N41P C46P 1.371(15) . ?
N41P N42P 1.4200 . ?
N41P C45P 1.4200 . ?
N42P C43P 1.4200 . ?
C43P C44P 1.4200 . ?
C44P C45P 1.4200 . ?
C44P H343 0.9500 . ?
C45P H344 0.9500 . ?
C46P C54P 1.511(15) . ?
C46P H345 0.9900 . ?
C46P H346 0.9900 . ?
C51P C52P 1.3900 . ?
C51P C56P 1.3900 . ?
C52P C53P 1.3900 . ?
C52P H347 0.9500 . ?
C53P C54P 1.3900 . ?
C53P H348 0.9500 . ?
C54P C55P 1.3900 . ?
C55P C56P 1.3900 . ?
C55P C64P 1.3900 . ?
C56P C61P 1.3900 . ?
C61P C62P 1.3900 . ?
C61P H349 0.9500 . ?
C62P C63P 1.3900 . ?
C62P H350 0.9500 . ?
C63P C64P 1.3900 . ?
C63P H351 0.9500 . ?
C64P H352 0.9500 . ?
N11Q C12Q 1.3900 . ?
N11Q C16Q 1.3900 . ?
C12Q C23Q 1.361(12) . ?
C12Q C13Q 1.3900 . ?
C13Q C14Q 1.3900 . ?
C13Q H353 0.9500 . ?
C14Q C15Q 1.3900 . ?
C14Q H354 0.9500 . ?
C15Q C16Q 1.3900 . ?
C15Q H355 0.9500 . ?
C16Q H356 0.9500 . ?
N21Q C25Q 1.4200 . ?
N21Q N22Q 1.4200 . ?
N21Q C26Q 1.513(15) . ?
N22Q C23Q 1.4200 . ?
C23Q C24Q 1.4200 . ?
C24Q C25Q 1.4200 . ?
C24Q H357 0.9500 . ?
C25Q H358 0.9500 . ?
C26Q C51Q 1.564(12) . ?
C26Q H359 0.9900 . ?
C26Q H360 0.9900 . ?
N31Q C32Q 1.3900 . ?
N31Q C36Q 1.3900 . ?
C32Q C43Q 1.361(6) . ?
C32Q C33Q 1.3900 . ?
C33Q C34Q 1.3900 . ?
C33Q H361 0.9500 . ?
C34Q C35Q 1.3900 . ?
C34Q H362 0.9500 . ?
C35Q C36Q 1.3900 . ?
C35Q H363 0.9500 . ?
C36Q H364 0.9500 . ?
N41Q C46Q 1.381(10) . ?
N41Q C45Q 1.4200 . ?
N41Q N42Q 1.4200 . ?
N42Q C43Q 1.4200 . ?
C43Q C44Q 1.4200 . ?
C44Q C45Q 1.4200 . ?
C44Q H365 0.9500 . ?
C45Q H366 0.9500 . ?
C46Q C54Q 1.506(10) . ?
C46Q H367 0.9900 . ?
C46Q H368 0.9900 . ?
C51Q C52Q 1.3900 . ?
C51Q C56Q 1.3900 . ?
C52Q C53Q 1.3900 . ?
C52Q H369 0.9500 . ?
C53Q C54Q 1.3900 . ?
C53Q H370 0.9500 . ?
C54Q C55Q 1.3900 . ?
C55Q C56Q 1.3900 . ?
C55Q C64Q 1.3900 . ?
C56Q C61Q 1.3900 . ?
C61Q C62Q 1.3900 . ?
C61Q H371 0.9500 . ?
C62Q C63Q 1.3900 . ?
C62Q H372 0.9500 . ?
C63Q C64Q 1.3900 . ?
C63Q H373 0.9500 . ?
C64Q H374 0.9500 . ?
N11R C12R 1.3900 . ?
N11R C16R 1.3900 . ?
C12R C23R 1.332(8) . ?
C12R C13R 1.3900 . ?
C13R C14R 1.3900 . ?
C13R H375 0.9500 . ?
C14R C15R 1.3900 . ?
C14R H376 0.9500 . ?
C15R C16R 1.3900 . ?
C15R H377 0.9500 . ?
C16R H378 0.9500 . ?
N21R C26R 1.390(11) . ?
N21R N22R 1.4200 . ?
N21R C25R 1.4200 . ?
N22R C23R 1.4200 . ?
C23R C24R 1.4200 . ?
C24R C25R 1.4200 . ?
C24R H379 0.9500 . ?
C25R H380 0.9500 . ?
C26R C51R 1.510(11) . ?
C26R H381 0.9900 . ?
C26R H382 0.9900 . ?
N31R C32R 1.3900 . ?
N31R C36R 1.3900 . ?
C32R C43R 1.354(8) . ?
C32R C33R 1.3900 . ?
C33R C34R 1.3900 . ?
C33R H383 0.9500 . ?
C34R C35R 1.3900 . ?
C34R H384 0.9500 . ?
C35R C36R 1.3900 . ?
C35R H385 0.9500 . ?
C36R H386 0.9500 . ?
N41R C46R 1.390(12) . ?
N41R C45R 1.4200 . ?
N41R N42R 1.4200 . ?
N42R C43R 1.4200 . ?
C43R C44R 1.4200 . ?
C44R C45R 1.4200 . ?
C44R H387 0.9500 . ?
C45R H388 0.9500 . ?
C46R C54R 1.468(11) . ?
C46R H389 0.9900 . ?
C46R H390 0.9900 . ?
C51R C52R 1.3900 . ?
C51R C56R 1.3900 . ?
C52R C53R 1.3900 . ?
C52R H391 0.9500 . ?
C53R C54R 1.3900 . ?
C53R H392 0.9500 . ?
C54R C55R 1.3900 . ?
C55R C64R 1.3900 . ?
C55R C56R 1.3900 . ?
C56R C61R 1.3900 . ?
C61R C62R 1.3900 . ?
C61R H393 0.9500 . ?
C62R C63R 1.3900 . ?
C62R H394 0.9500 . ?
C63R C64R 1.3900 . ?
C63R H395 0.9500 . ?
C64R H396 0.9500 . ?
N11S C12S 1.3900 . ?
N11S C16S 1.3900 . ?
C12S C23S 1.354(8) . ?
C12S C13S 1.3900 . ?
C13S C14S 1.3900 . ?
C13S H397 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H398 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H399 0.9500 . ?
C16S H400 0.9500 . ?
N21S C26S 1.397(12) . ?
N21S C25S 1.4200 . ?
N21S N22S 1.4200 . ?
N22S C23S 1.4200 . ?
C23S C24S 1.4200 . ?
C24S C25S 1.4200 . ?
C24S H401 0.9500 . ?
C25S H402 0.9500 . ?
C26S C51S 1.456(12) . ?
C26S H403 0.9900 . ?
C26S H404 0.9900 . ?
N31S C32S 1.3900 . ?
N31S C36S 1.3900 . ?
C32S C43S 1.310(14) . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C33S H405 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H406 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H407 0.9500 . ?
C36S H408 0.9500 . ?
N41S C46S 1.386(9) . ?
N41S N42S 1.4200 . ?
N41S C45S 1.4200 . ?
N42S C43S 1.4200 . ?
C43S C44S 1.4200 . ?
C44S C45S 1.4200 . ?
C44S H409 0.9500 . ?
C45S H410 0.9500 . ?
C46S C54S 1.499(8) . ?
C46S H411 0.9900 . ?
C46S H412 0.9900 . ?
C51S C52S 1.3900 . ?
C51S C56S 1.3900 . ?
C52S C53S 1.3900 . ?
C52S H413 0.9500 . ?
C53S C54S 1.3900 . ?
C53S H414 0.9500 . ?
C54S C55S 1.3900 . ?
C55S C56S 1.3900 . ?
C55S C64S 1.3900 . ?
C56S C61S 1.3900 . ?
C61S C62S 1.3900 . ?
C61S H415 0.9500 . ?
C62S C63S 1.3900 . ?
C62S H416 0.9500 . ?
C63S C64S 1.3900 . ?
C63S H417 0.9500 . ?
C64S H418 0.9500 . ?
N11T C12T 1.3900 . ?
N11T C16T 1.3900 . ?
C12T C23T 1.360(8) . ?
C12T C13T 1.3900 . ?
C13T C14T 1.3900 . ?
C13T H419 0.9500 . ?
C14T C15T 1.3900 . ?
C14T H420 0.9500 . ?
C15T C16T 1.3900 . ?
C15T H421 0.9500 . ?
C16T H422 0.9500 . ?
N21T C26T 1.380(11) . ?
N21T N22T 1.4200 . ?
N21T C25T 1.4200 . ?
N22T C23T 1.4200 . ?
C23T C24T 1.4200 . ?
C24T C25T 1.4200 . ?
C24T H423 0.9500 . ?
C25T H424 0.9500 . ?
C26T C51T 1.511(10) . ?
C26T H425 0.9900 . ?
C26T H426 0.9900 . ?
N31T C32T 1.3900 . ?
N31T C36T 1.3900 . ?
C32T C43T 1.378(7) . ?
C32T C33T 1.3900 . ?
C33T C34T 1.3900 . ?
C33T H427 0.9500 . ?
C34T C35T 1.3900 . ?
C34T H428 0.9500 . ?
C35T C36T 1.3900 . ?
C35T H429 0.9500 . ?
C36T H430 0.9500 . ?
N41T C46T 1.370(10) . ?
N41T N42T 1.4200 . ?
N41T C45T 1.4200 . ?
N42T C43T 1.4200 . ?
C43T C44T 1.4200 . ?
C44T C45T 1.4200 . ?
C44T H431 0.9500 . ?
C45T H432 0.9500 . ?
C46T C54T 1.542(10) . ?
C46T H433 0.9900 . ?
C46T H434 0.9900 . ?
C51T C52T 1.3900 . ?
C51T C56T 1.3900 . ?
C52T C53T 1.3900 . ?
C52T H435 0.9500 . ?
C53T C54T 1.3900 . ?
C53T H436 0.9500 . ?
C54T C55T 1.3900 . ?
C55T C56T 1.3900 . ?
C55T C64T 1.3900 . ?
C56T C61T 1.3900 . ?
C61T C62T 1.3900 . ?
C61T H437 0.9500 . ?
C62T C63T 1.3900 . ?
C62T H438 0.9500 . ?
C63T C64T 1.3900 . ?
C63T H439 0.9500 . ?
C64T H440 0.9500 . ?
N11U C12U 1.3900 . ?
N11U C16U 1.3900 . ?
C12U C23U 1.322(11) . ?
C12U C13U 1.3900 . ?
C13U C14U 1.3900 . ?
C13U H441 0.9500 . ?
C14U C15U 1.3900 . ?
C14U H442 0.9500 . ?
C15U C16U 1.3900 . ?
C15U H443 0.9500 . ?
C16U H444 0.9500 . ?
N21U N22U 1.4200 . ?
N21U C25U 1.4200 . ?
N21U C26U 1.430(16) . ?
N22U C23U 1.4200 . ?
C23U C24U 1.4200 . ?
C24U C25U 1.4200 . ?
C24U H445 0.9500 . ?
C25U H446 0.9500 . ?
C26U C51U 1.482(13) . ?
C26U H447 0.9900 . ?
C26U H448 0.9900 . ?
N31U C32U 1.3900 . ?
N31U C36U 1.3900 . ?
C32U C43U 1.355(8) . ?
C32U C33U 1.3900 . ?
C33U C34U 1.3900 . ?
C33U H449 0.9500 . ?
C34U C35U 1.3900 . ?
C34U H450 0.9500 . ?
C35U C36U 1.3900 . ?
C35U H451 0.9500 . ?
C36U H452 0.9500 . ?
N41U C46U 1.380(8) . ?
N41U C45U 1.4200 . ?
N41U N42U 1.4200 . ?
N42U C43U 1.4200 . ?
C43U C44U 1.4200 . ?
C44U C45U 1.4200 . ?
C44U H453 0.9500 . ?
C45U H454 0.9500 . ?
C46U C54U 1.440(12) . ?
C46U H455 0.9900 . ?
C46U H456 0.9900 . ?
C51U C52U 1.3900 . ?
C51U C56U 1.3900 . ?
C52U C53U 1.3900 . ?
C52U H457 0.9500 . ?
C53U C54U 1.3900 . ?
C53U H458 0.9500 . ?
C54U C55U 1.3900 . ?
C55U C56U 1.3900 . ?
C55U C64U 1.3900 . ?
C56U C61U 1.3900 . ?
C61U C62U 1.3900 . ?
C61U H459 0.9500 . ?
C62U C63U 1.3900 . ?
C62U H460 0.9500 . ?
C63U C64U 1.3900 . ?
C63U H461 0.9500 . ?
C64U H462 0.9500 . ?
N11V C12V 1.3900 . ?
N11V C16V 1.3900 . ?
C12V C23V 1.349(7) . ?
C12V C13V 1.3900 . ?
C13V C14V 1.3900 . ?
C13V H463 0.9500 . ?
C14V C15V 1.3900 . ?
C14V H464 0.9500 . ?
C15V C16V 1.3900 . ?
C15V H465 0.9500 . ?
C16V H466 0.9500 . ?
N21V C26V 1.384(10) . ?
N21V N22V 1.4200 . ?
N21V C25V 1.4200 . ?
N22V C23V 1.4200 . ?
C23V C24V 1.4200 . ?
C24V C25V 1.4200 . ?
C24V H467 0.9500 . ?
C25V H468 0.9500 . ?
C26V C51V 1.503(10) . ?
C26V H469 0.9900 . ?
C26V H470 0.9900 . ?
N31V C32V 1.3900 . ?
N31V C36V 1.3900 . ?
C32V C43V 1.309(11) . ?
C32V C33V 1.3900 . ?
C33V C34V 1.3900 . ?
C33V H471 0.9500 . ?
C34V C35V 1.3900 . ?
C34V H472 0.9500 . ?
C35V C36V 1.3900 . ?
C35V H473 0.9500 . ?
C36V H474 0.9500 . ?
N41V C46V 1.406(16) . ?
N41V N42V 1.4200 . ?
N41V C45V 1.4200 . ?
N42V C43V 1.4200 . ?
C43V C44V 1.4200 . ?
C44V C45V 1.4200 . ?
C44V H475 0.9500 . ?
C45V H476 0.9500 . ?
C46V C54V 1.576(12) . ?
C46V H477 0.9900 . ?
C46V H478 0.9900 . ?
C51V C52V 1.3900 . ?
C51V C56V 1.3900 . ?
C52V C53V 1.3900 . ?
C52V H479 0.9500 . ?
C53V C54V 1.3900 . ?
C53V H480 0.9500 . ?
C54V C55V 1.3900 . ?
C55V C56V 1.3900 . ?
C55V C64V 1.3900 . ?
C56V C61V 1.3900 . ?
C61V C62V 1.3900 . ?
C61V H481 0.9500 . ?
C62V C63V 1.3900 . ?
C62V H482 0.9500 . ?
C63V C64V 1.3900 . ?
C63V H483 0.9500 . ?
C64V H484 0.9500 . ?
N11W C12W 1.3900 . ?
N11W C16W 1.3900 . ?
C12W C23W 1.307(8) . ?
C12W C13W 1.3900 . ?
C13W C14W 1.3900 . ?
C13W H485 0.9500 . ?
C14W C15W 1.3900 . ?
C14W H486 0.9500 . ?
C15W C16W 1.3900 . ?
C15W H487 0.9500 . ?
C16W H488 0.9500 . ?
N21W C26W 1.373(7) . ?
N21W N22W 1.4200 . ?
N21W C25W 1.4200 . ?
N22W C23W 1.4200 . ?
C23W C24W 1.4200 . ?
C24W C25W 1.4200 . ?
C24W H489 0.9500 . ?
C25W H490 0.9500 . ?
C26W C51W 1.524(10) . ?
C26W H491 0.9900 . ?
C26W H492 0.9900 . ?
N31W C32W 1.3900 . ?
N31W C36W 1.3900 . ?
C32W C43W 1.317(8) . ?
C32W C33W 1.3900 . ?
C33W C34W 1.3900 . ?
C33W H493 0.9500 . ?
C34W C35W 1.3900 . ?
C34W H494 0.9500 . ?
C35W C36W 1.3900 . ?
C35W H495 0.9500 . ?
C36W H496 0.9500 . ?
N41W C46W 1.369(11) . ?
N41W C45W 1.4200 . ?
N41W N42W 1.4200 . ?
N42W C43W 1.4200 . ?
C43W C44W 1.4200 . ?
C44W C45W 1.4200 . ?
C44W H497 0.9500 . ?
C45W H498 0.9500 . ?
C46W C54W 1.502(10) . ?
C46W H499 0.9900 . ?
C46W H500 0.9900 . ?
C51W C52W 1.3900 . ?
C51W C56W 1.3900 . ?
C52W C53W 1.3900 . ?
C52W H501 0.9500 . ?
C53W C54W 1.3900 . ?
C53W H502 0.9500 . ?
C54W C55W 1.3900 . ?
C55W C56W 1.3900 . ?
C55W C64W 1.3900 . ?
C56W C61W 1.3900 . ?
C61W C62W 1.3900 . ?
C61W H503 0.9500 . ?
C62W C63W 1.3900 . ?
C62W H504 0.9500 . ?
C63W C64W 1.3900 . ?
C63W H505 0.9500 . ?
C64W H506 0.9500 . ?
N11X C12X 1.3900 . ?
N11X C16X 1.3900 . ?
C12X C23X 1.319(7) . ?
C12X C13X 1.3900 . ?
C13X C14X 1.3900 . ?
C13X H507 0.9500 . ?
C14X C15X 1.3900 . ?
C14X H508 0.9500 . ?
C15X C16X 1.3900 . ?
C15X H509 0.9500 . ?
C16X H510 0.9500 . ?
N21X C26X 1.369(11) . ?
N21X N22X 1.4200 . ?
N21X C25X 1.4200 . ?
N22X C23X 1.4200 . ?
C23X C24X 1.4200 . ?
C24X C25X 1.4200 . ?
C24X H511 0.9500 . ?
C25X H512 0.9500 . ?
C26X C51X 1.523(11) . ?
C26X H513 0.9900 . ?
C26X H514 0.9900 . ?
N31X C32X 1.3900 . ?
N31X C36X 1.3900 . ?
C32X C33X 1.3900 . ?
C32X C43X 1.399(8) . ?
C33X C34X 1.3900 . ?
C33X H515 0.9500 . ?
C34X C35X 1.3900 . ?
C34X H516 0.9500 . ?
C35X C36X 1.3900 . ?
C35X H517 0.9500 . ?
C36X H518 0.9500 . ?
N41X C46X 1.377(8) . ?
N41X N42X 1.4200 . ?
N41X C45X 1.4200 . ?
N42X C43X 1.4200 . ?
C43X C44X 1.4200 . ?
C44X C45X 1.4200 . ?
C44X H519 0.9500 . ?
C45X H520 0.9500 . ?
C46X C54X 1.526(11) . ?
C46X H521 0.9900 . ?
C46X H522 0.9900 . ?
C51X C52X 1.3900 . ?
C51X C56X 1.3900 . ?
C52X C53X 1.3900 . ?
C52X H523 0.9500 . ?
C53X C54X 1.3900 . ?
C53X H524 0.9500 . ?
C54X C55X 1.3900 . ?
C55X C56X 1.3900 . ?
C55X C64X 1.3900 . ?
C56X C61X 1.3900 . ?
C61X C62X 1.3900 . ?
C61X H525 0.9500 . ?
C62X C63X 1.3900 . ?
C62X H526 0.9500 . ?
C63X C64X 1.3900 . ?
C63X H527 0.9500 . ?
C64X H528 0.9500 . ?
B11 F12 1.349(16) . ?
B11 F13 1.351(16) . ?
B11 F15 1.357(16) . ?
B11 F14 1.364(16) . ?
B21 F25 1.267(14) . ?
B21 F22 1.346(14) . ?
B21 F23 1.430(15) . ?
B21 F24 1.446(14) . ?
B31 F32 1.332(14) . ?
B31 F35 1.342(14) . ?
B31 F34 1.350(14) . ?
B31 F33 1.369(14) . ?
B41 F42 1.369(18) . ?
B41 F44 1.379(18) . ?
B41 F43 1.409(18) . ?
B41 F45 1.428(18) . ?
B51 F53 1.362(12) . ?
B51 F54 1.364(12) . ?
B51 F52 1.367(12) . ?
B51 F55 1.390(12) . ?
B61 F62 1.297(18) . ?
B61 F65 1.328(18) . ?
B61 F64 1.390(18) . ?
B61 F63 1.393(18) . ?
B71 F74 1.321(17) . ?
B71 F75 1.394(18) . ?
B71 F73 1.399(18) . ?
B71 F72 1.421(18) . ?
B81 F85 1.312(17) . ?
B81 F83 1.324(17) . ?
B81 F84 1.326(17) . ?
B81 F82 1.424(17) . ?
B91 F94 1.268(18) . ?
B91 F95 1.354(18) . ?
B91 F92 1.378(18) . ?
B91 F93 1.417(18) . ?
B101 F102 1.306(16) . ?
B101 F103 1.328(16) . ?
B101 F105 1.337(16) . ?
B101 F104 1.358(16) . ?
B111 F115 1.321(15) . ?
B111 F112 1.333(15) . ?
B111 F114 1.352(15) . ?
B111 F113 1.365(15) . ?
B121 F125 1.302(15) . ?
B121 F122 1.329(15) . ?
B121 F123 1.336(15) . ?
B121 F124 1.356(15) . ?
B131 F133 1.292(16) . ?
B131 F134 1.302(16) . ?
B131 F135 1.370(16) . ?
B131 F132 1.376(16) . ?
B141 F143 1.318(18) . ?
B141 F142 1.350(18) . ?
B141 F144 1.399(18) . ?
B141 F145 1.425(18) . ?
B151 F152 1.399(18) . ?
B151 F154 1.419(18) . ?
B151 F153 1.425(19) . ?
B151 F155 1.447(19) . ?
B161 F164 1.343(17) . ?
B161 F162 1.393(18) . ?
B161 F163 1.409(18) . ?
B161 F165 1.462(18) . ?
B171 F175 1.314(18) . ?
B171 F172 1.331(18) . ?
B171 F174 1.380(18) . ?
B171 F173 1.403(18) . ?
B181 F184 1.342(17) . ?
B181 F185 1.381(17) . ?
B181 F182 1.386(18) . ?
B181 F183 1.417(18) . ?
B191 F195 1.318(18) . ?
B191 F193 1.334(18) . ?
B191 F194 1.395(19) . ?
B191 F192 1.398(19) . ?
B201 F204 1.368(18) . ?
B201 F202 1.410(18) . ?
B201 F205 1.435(19) . ?
B201 F203 1.457(19) . ?
B211 F212 1.325(16) . ?
B211 F215 1.367(17) . ?
B211 F213 1.371(17) . ?
B211 F214 1.395(17) . ?
B221 F223 1.317(18) . ?
B221 F225 1.332(18) . ?
B221 F224 1.352(18) . ?
B221 F222 1.388(18) . ?
C11Z C12Z 1.473(8) . ?
C11Z H529 0.9800 . ?
C11Z H530 0.9800 . ?
C11Z H531 0.9800 . ?
C12Z N13Z 1.155(8) . ?
C21Z C22Z 1.459(9) . ?
C21Z H532 0.9800 . ?
C21Z H533 0.9800 . ?
C21Z H534 0.9800 . ?
C22Z N23Z 1.133(8) . ?
C31Z C32Z 1.484(9) . ?
C31Z H535 0.9800 . ?
C31Z H536 0.9800 . ?
C31Z H537 0.9800 . ?
C32Z N33Z 1.165(9) . ?
C41Z C42Z 1.439(8) . ?
C41Z H538 0.9800 . ?
C41Z H539 0.9800 . ?
C41Z H540 0.9800 . ?
C42Z N43Z 1.130(8) . ?
C51Z C52Z 1.438(8) . ?
C51Z H541 0.9800 . ?
C51Z H542 0.9800 . ?
C51Z H543 0.9800 . ?
C52Z N53Z 1.149(8) . ?
C61Z C62Z 1.449(9) . ?
C61Z H544 0.9800 . ?
C61Z H545 0.9800 . ?
C61Z H546 0.9800 . ?
C62Z N63Z 1.158(8) . ?
C71Z C72Z 1.449(9) . ?
C71Z H547 0.9800 . ?
C71Z H548 0.9800 . ?
C71Z H549 0.9800 . ?
C72Z N73Z 1.159(9) . ?
C81Z C82Z 1.490(10) . ?
C81Z H550 0.9800 . ?
C81Z H551 0.9800 . ?
C81Z H552 0.9800 . ?
C82Z N83Z 1.175(9) . ?
C91Z C92Z 1.451(9) . ?
C91Z H553 0.9800 . ?
C91Z H554 0.9800 . ?
C91Z H555 0.9800 . ?
C92Z N93Z 1.142(9) . ?
C11Y C12Y 1.454(10) . ?
C11Y H556 0.9800 . ?
C11Y H557 0.9800 . ?
C11Y H558 0.9800 . ?
C12Y N13Y 1.178(10) . ?
C21Y C22Y 1.436(9) . ?
C21Y H559 0.9800 . ?
C21Y H560 0.9800 . ?
C21Y H561 0.9800 . ?
C22Y N23Y 1.193(9) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Cd1 N22M 97.25(19) . . ?
N11A Cd1 N11C 165.9(2) . . ?
N22M Cd1 N11C 93.82(18) . . ?
N11A Cd1 N22C 101.75(18) . . ?
N22M Cd1 N22C 153.58(18) . . ?
N11C Cd1 N22C 70.86(17) . . ?
N11A Cd1 N11M 96.5(2) . . ?
N22M Cd1 N11M 70.98(19) . . ?
N11C Cd1 N11M 95.25(17) . . ?
N22C Cd1 N11M 88.64(17) . . ?
N11A Cd1 N22A 71.4(2) . . ?
N22M Cd1 N22A 102.01(18) . . ?
N11C Cd1 N22A 97.84(19) . . ?
N22C Cd1 N22A 101.35(18) . . ?
N11M Cd1 N22A 165.58(19) . . ?
N31A Cd2 N11B 166.5(2) . . ?
N31A Cd2 N22V 95.48(19) . . ?
N11B Cd2 N22V 94.06(19) . . ?
N31A Cd2 N42A 71.27(19) . . ?
N11B Cd2 N42A 102.95(18) . . ?
N22V Cd2 N42A 155.43(19) . . ?
N31A Cd2 N11V 97.59(19) . . ?
N11B Cd2 N11V 94.6(2) . . ?
N22V Cd2 N11V 70.4(2) . . ?
N42A Cd2 N11V 90.4(2) . . ?
N31A Cd2 N22B 97.1(2) . . ?
N11B Cd2 N22B 71.5(2) . . ?
N22V Cd2 N22B 102.3(2) . . ?
N42A Cd2 N22B 99.9(2) . . ?
N11V Cd2 N22B 164.2(2) . . ?
N31C Cd3 N31B 167.3(2) . . ?
N31C Cd3 N22S 93.5(2) . . ?
N31B Cd3 N22S 94.1(2) . . ?
N31C Cd3 N42B 104.1(2) . . ?
N31B Cd3 N42B 72.3(2) . . ?
N22S Cd3 N42B 154.4(2) . . ?
N31C Cd3 N11S 95.7(2) . . ?
N31B Cd3 N11S 96.4(2) . . ?
N22S Cd3 N11S 70.8(2) . . ?
N42B Cd3 N11S 88.9(2) . . ?
N31C Cd3 N42C 71.9(3) . . ?
N31B Cd3 N42C 96.5(2) . . ?
N22S Cd3 N42C 103.1(2) . . ?
N42B Cd3 N42C 99.9(2) . . ?
N11S Cd3 N42C 166.1(2) . . ?
N11F Cd4 N22D 102.0(2) . . ?
N11F Cd4 N22N 94.0(2) . . ?
N22D Cd4 N22N 155.3(2) . . ?
N11F Cd4 N11D 170.6(3) . . ?
N22D Cd4 N11D 72.5(3) . . ?
N22N Cd4 N11D 93.7(2) . . ?
N11F Cd4 N11N 91.3(3) . . ?
N22D Cd4 N11N 90.1(2) . . ?
N22N Cd4 N11N 70.8(3) . . ?
N11D Cd4 N11N 96.3(2) . . ?
N11F Cd4 N22F 72.5(3) . . ?
N22D Cd4 N22F 97.6(2) . . ?
N22N Cd4 N22F 105.2(2) . . ?
N11D Cd4 N22F 100.3(2) . . ?
N11N Cd4 N22F 163.1(2) . . ?
N11E Cd5 N31D 166.0(3) . . ?
N11E Cd5 N22P 96.2(2) . . ?
N31D Cd5 N22P 93.1(2) . . ?
N11E Cd5 N22E 71.0(2) . . ?
N31D Cd5 N22E 103.6(2) . . ?
N22P Cd5 N22E 155.9(2) . . ?
N11E Cd5 N11P 98.0(2) . . ?
N31D Cd5 N11P 94.9(2) . . ?
N22P Cd5 N11P 70.3(2) . . ?
N22E Cd5 N11P 90.9(2) . . ?
N11E Cd5 N42D 96.7(3) . . ?
N31D Cd5 N42D 71.1(3) . . ?
N22P Cd5 N42D 102.1(2) . . ?
N22E Cd5 N42D 99.6(2) . . ?
N11P Cd5 N42D 164.1(3) . . ?
N31E Cd6 N31F 165.8(2) . . ?
N31E Cd6 N22T 95.4(2) . . ?
N31F Cd6 N22T 96.2(2) . . ?
N31E Cd6 N42F 101.3(2) . . ?
N31F Cd6 N42F 70.7(2) . . ?
N22T Cd6 N42F 154.4(2) . . ?
N31E Cd6 N42E 71.8(2) . . ?
N31F Cd6 N42E 97.4(2) . . ?
N22T Cd6 N42E 104.6(2) . . ?
N42F Cd6 N42E 98.99(19) . . ?
N31E Cd6 N11T 93.7(2) . . ?
N31F Cd6 N11T 97.8(2) . . ?
N22T Cd6 N11T 70.1(2) . . ?
N42F Cd6 N11T 89.4(2) . . ?
N42E Cd6 N11T 164.3(2) . . ?
N22Q Cd7 N11G 94.5(3) . . ?
N22Q Cd7 N11I 95.3(3) . . ?
N11G Cd7 N11I 167.3(3) . . ?
N22Q Cd7 N22I 154.4(3) . . ?
N11G Cd7 N22I 101.8(3) . . ?
N11I Cd7 N22I 71.9(3) . . ?
N22Q Cd7 N22G 105.4(3) . . ?
N11G Cd7 N22G 71.1(3) . . ?
N11I Cd7 N22G 98.4(2) . . ?
N22I Cd7 N22G 98.5(2) . . ?
N22Q Cd7 N11Q 71.2(4) . . ?
N11G Cd7 N11Q 92.4(3) . . ?
N11I Cd7 N11Q 98.4(2) . . ?
N22I Cd7 N11Q 88.5(3) . . ?
N22G Cd7 N11Q 163.1(2) . . ?
N22U Cd8 N31G 94.5(3) . . ?
N22U Cd8 N11H 95.1(2) . . ?
N31G Cd8 N11H 166.6(3) . . ?
N22U Cd8 N42G 155.5(3) . . ?
N31G Cd8 N42G 71.5(3) . . ?
N11H Cd8 N42G 102.4(3) . . ?
N22U Cd8 N11U 71.5(3) . . ?
N31G Cd8 N11U 98.2(3) . . ?
N11H Cd8 N11U 93.7(3) . . ?
N42G Cd8 N11U 90.2(3) . . ?
N22U Cd8 N22H 104.3(3) . . ?
N31G Cd8 N22H 97.8(2) . . ?
N11H Cd8 N22H 70.7(3) . . ?
N42G Cd8 N22H 97.6(2) . . ?
N11U Cd8 N22H 163.7(3) . . ?
N22W Cd9 N31I 94.2(2) . . ?
N22W Cd9 N42I 106.6(2) . . ?
N31I Cd9 N42I 71.6(3) . . ?
N22W Cd9 N42H 152.2(2) . . ?
N31I Cd9 N42H 107.1(3) . . ?
N42I Cd9 N42H 97.1(2) . . ?
N22W Cd9 N31H 90.5(3) . . ?
N31I Cd9 N31H 173.5(3) . . ?
N42I Cd9 N31H 102.8(3) . . ?
N42H Cd9 N31H 69.9(3) . . ?
N22W Cd9 N11W 69.7(3) . . ?
N31I Cd9 N11W 93.4(3) . . ?
N42I Cd9 N11W 164.5(3) . . ?
N42H Cd9 N11W 91.0(3) . . ?
N31H Cd9 N11W 92.4(3) . . ?
N11L Cd10 N22O 91.3(2) . . ?
N11L Cd10 N11J 166.6(3) . . ?
N22O Cd10 N11J 97.4(2) . . ?
N11L Cd10 N22L 72.9(2) . . ?
N22O Cd10 N22L 154.7(2) . . ?
N11J Cd10 N22L 102.1(2) . . ?
N11L Cd10 N11O 95.6(3) . . ?
N22O Cd10 N11O 71.2(4) . . ?
N11J Cd10 N11O 96.8(3) . . ?
N22L Cd10 N11O 90.5(3) . . ?
N11L Cd10 N22J 98.4(2) . . ?
N22O Cd10 N22J 103.5(3) . . ?
N11J Cd10 N22J 69.7(3) . . ?
N22L Cd10 N22J 98.3(2) . . ?
N11O Cd10 N22J 165.2(3) . . ?
N11K Cd11 N22R 95.6(3) . . ?
N11K Cd11 N11R 94.5(3) . . ?
N22R Cd11 N11R 70.9(3) . . ?
N11K Cd11 N31J 169.5(3) . . ?
N22R Cd11 N31J 91.6(3) . . ?
N11R Cd11 N31J 95.1(2) . . ?
N11K Cd11 N42J 105.4(3) . . ?
N22R Cd11 N42J 153.5(2) . . ?
N11R Cd11 N42J 91.2(2) . . ?
N31J Cd11 N42J 70.1(3) . . ?
N11K Cd11 N22K 72.2(3) . . ?
N22R Cd11 N22K 102.0(2) . . ?
N11R Cd11 N22K 164.6(3) . . ?
N31J Cd11 N22K 98.8(3) . . ?
N42J Cd11 N22K 99.7(2) . . ?
N31L Cd12 N31K 165.4(3) . . ?
N31L Cd12 N42K 102.1(3) . . ?
N31K Cd12 N42K 71.3(3) . . ?
N31L Cd12 N22X 90.8(2) . . ?
N31K Cd12 N22X 100.4(2) . . ?
N42K Cd12 N22X 154.6(2) . . ?
N31L Cd12 N42L 71.6(3) . . ?
N31K Cd12 N42L 96.3(2) . . ?
N42K Cd12 N42L 99.9(2) . . ?
N22X Cd12 N42L 104.9(2) . . ?
N31L Cd12 N11X 94.0(3) . . ?
N31K Cd12 N11X 98.6(2) . . ?
N42K Cd12 N11X 87.7(2) . . ?
N22X Cd12 N11X 69.5(3) . . ?
N42L Cd12 N11X 164.8(2) . . ?
N42N Cd13 N31M 96.1(2) . . ?
N42N Cd13 N42O 102.9(3) . . ?
N31M Cd13 N42O 160.7(2) . . ?
N42N Cd13 N42M 102.0(4) . . ?
N31M Cd13 N42M 72.6(3) . . ?
N42O Cd13 N42M 100.0(3) . . ?
N42N Cd13 N31O 161.8(4) . . ?
N31M Cd13 N31O 91.1(3) . . ?
N42O Cd13 N31O 71.7(3) . . ?
N42M Cd13 N31O 96.1(2) . . ?
N42N Cd13 N31N 71.6(4) . . ?
N31M Cd13 N31N 92.2(3) . . ?
N42O Cd13 N31N 96.8(2) . . ?
N42M Cd13 N31N 163.1(3) . . ?
N31O Cd13 N31N 91.5(3) . . ?
N31P Cd14 N42P 72.9(3) . . ?
N31P Cd14 N42R 163.2(3) . . ?
N42P Cd14 N42R 102.9(3) . . ?
N31P Cd14 N42Q 96.0(3) . . ?
N42P Cd14 N42Q 101.3(2) . . ?
N42R Cd14 N42Q 100.8(3) . . ?
N31P Cd14 N31R 92.7(3) . . ?
N42P Cd14 N31R 97.7(2) . . ?
N42R Cd14 N31R 71.4(3) . . ?
N42Q Cd14 N31R 160.7(2) . . ?
N31P Cd14 N31Q 91.7(3) . . ?
N42P Cd14 N31Q 162.3(3) . . ?
N42R Cd14 N31Q 94.3(2) . . ?
N42Q Cd14 N31Q 70.9(2) . . ?
N31R Cd14 N31Q 91.8(2) . . ?
N42S Cd15 N42U 106.2(2) . . ?
N42S Cd15 N42T 102.1(4) . . ?
N42U Cd15 N42T 101.6(2) . . ?
N42S Cd15 N31U 161.3(4) . . ?
N42U Cd15 N31U 71.5(3) . . ?
N42T Cd15 N31U 96.5(2) . . ?
N42S Cd15 N31S 71.0(5) . . ?
N42U Cd15 N31S 96.5(2) . . ?
N42T Cd15 N31S 161.8(2) . . ?
N31U Cd15 N31S 90.7(3) . . ?
N42S Cd15 N31T 93.3(2) . . ?
N42U Cd15 N31T 160.4(2) . . ?
N42T Cd15 N31T 71.8(2) . . ?
N31U Cd15 N31T 90.6(2) . . ?
N31S Cd15 N31T 91.4(3) . . ?
N42X Cd16 N42W 99.7(2) . . ?
N42X Cd16 N31W 161.5(2) . . ?
N42W Cd16 N31W 71.8(3) . . ?
N42X Cd16 N42V 103.0(2) . . ?
N42W Cd16 N42V 105.0(3) . . ?
N31W Cd16 N42V 95.1(2) . . ?
N42X Cd16 N31X 72.6(2) . . ?
N42W Cd16 N31X 95.2(2) . . ?
N31W Cd16 N31X 91.5(2) . . ?
N42V Cd16 N31X 159.8(3) . . ?
N42X Cd16 N31V 96.9(2) . . ?
N42W Cd16 N31V 163.4(2) . . ?
N31W Cd16 N31V 92.4(3) . . ?
N42V Cd16 N31V 70.7(4) . . ?
N31X Cd16 N31V 90.0(3) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Cd1 118.1(3) . . ?
C16A N11A Cd1 121.9(3) . . ?
C23A C12A N11A 117.1(5) . . ?
C23A C12A C13A 122.6(5) . . ?
N11A C12A C13A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H1A 120.0 . . ?
C12A C13A H1A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H2A 120.0 . . ?
C15A C14A H2A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H3A 120.0 . . ?
C16A C15A H3A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H4A 120.0 . . ?
N11A C16A H4A 120.0 . . ?
C26A N21A N22A 121.6(6) . . ?
C26A N21A C25A 130.4(6) . . ?
N22A N21A C25A 108.0 . . ?
N21A N22A C23A 108.0 . . ?
N21A N22A Cd1 139.4(3) . . ?
C23A N22A Cd1 112.4(3) . . ?
C12A C23A C24A 131.8(5) . . ?
C12A C23A N22A 120.1(5) . . ?
C24A C23A N22A 108.0 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A H5A 126.0 . . ?
C25A C24A H5A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H6A 126.0 . . ?
N21A C25A H6A 126.0 . . ?
N21A C26A C51A 114.2(7) . . ?
N21A C26A H7A 108.7 . . ?
C51A C26A H7A 108.7 . . ?
N21A C26A H8B 108.7 . . ?
C51A C26A H8B 108.7 . . ?
H7A C26A H8B 107.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Cd2 118.0(3) . . ?
C36A N31A Cd2 122.0(3) . . ?
C43A C32A N31A 116.7(4) . . ?
C43A C32A C33A 123.2(4) . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H9A 120.0 . . ?
C32A C33A H9A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H10A 120.0 . . ?
C33A C34A H10A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H11A 120.0 . . ?
C36A C35A H11A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H12A 120.0 . . ?
N31A C36A H12A 120.0 . . ?
C46A N41A C45A 129.6(5) . . ?
C46A N41A N42A 122.2(5) . . ?
C45A N41A N42A 108.0 . . ?
C43A N42A N41A 108.0 . . ?
C43A N42A Cd2 113.3(3) . . ?
N41A N42A Cd2 138.6(3) . . ?
C32A C43A N42A 120.3(5) . . ?
C32A C43A C44A 131.6(5) . . ?
N42A C43A C44A 108.0 . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A H13A 126.0 . . ?
C43A C44A H13A 126.0 . . ?
C44A C45A N41A 108.0 . . ?
C44A C45A H14A 126.0 . . ?
N41A C45A H14A 126.0 . . ?
N41A C46A C54A 117.9(7) . . ?
N41A C46A H15A 107.8 . . ?
C54A C46A H15A 107.8 . . ?
N41A C46A H16B 107.8 . . ?
C54A C46A H16B 107.8 . . ?
H15A C46A H16B 107.2 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 120.3(4) . . ?
C56A C51A C26A 119.6(4) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H17A 120.0 . . ?
C51A C52A H17A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H18A 120.0 . . ?
C54A C53A H18A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A C46A 119.3(4) . . ?
C55A C54A C46A 120.7(4) . . ?
C56A C55A C64A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C64A C55A C54A 120.0 . . ?
C55A C56A C61A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C62A C61A C56A 120.0 . . ?
C62A C61A H19A 120.0 . . ?
C56A C61A H19A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H20A 120.0 . . ?
C63A C62A H20A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H21A 120.0 . . ?
C64A C63A H21A 120.0 . . ?
C55A C64A C63A 120.0 . . ?
C55A C64A H22A 120.0 . . ?
C63A C64A H22A 120.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Cd2 118.3(4) . . ?
C16B N11B Cd2 121.6(4) . . ?
C23B C12B N11B 117.0(5) . . ?
C23B C12B C13B 123.0(5) . . ?
N11B C12B C13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H23B 120.0 . . ?
C12B C13B H23B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H24B 120.0 . . ?
C15B C14B H24B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H25B 120.0 . . ?
C14B C15B H25B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H26B 120.0 . . ?
N11B C16B H26B 120.0 . . ?
C26B N21B C25B 130.1(7) . . ?
C26B N21B N22B 121.9(7) . . ?
C25B N21B N22B 108.0 . . ?
C23B N22B N21B 108.0 . . ?
C23B N22B Cd2 111.3(4) . . ?
N21B N22B Cd2 140.6(4) . . ?
C12B C23B N22B 121.1(6) . . ?
C12B C23B C24B 130.3(6) . . ?
N22B C23B C24B 108.0 . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B H27B 126.0 . . ?
C25B C24B H27B 126.0 . . ?
N21B C25B C24B 108.0 . . ?
N21B C25B H28B 126.0 . . ?
C24B C25B H28B 126.0 . . ?
N21B C26B C51B 116.2(8) . . ?
N21B C26B H29C 108.2 . . ?
C51B C26B H29C 108.3 . . ?
N21B C26B H30D 108.2 . . ?
C51B C26B H30D 108.2 . . ?
H29C C26B H30D 107.4 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Cd3 116.3(4) . . ?
C36B N31B Cd3 123.7(4) . . ?
C43B C32B C33B 121.4(5) . . ?
C43B C32B N31B 118.4(5) . . ?
C33B C32B N31B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H31B 120.0 . . ?
C32B C33B H31B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H32B 120.0 . . ?
C35B C34B H32B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H33B 120.0 . . ?
C36B C35B H33B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H34B 120.0 . . ?
N31B C36B H34B 120.0 . . ?
C46B N41B N42B 122.0(6) . . ?
C46B N41B C45B 129.9(6) . . ?
N42B N41B C45B 108.0 . . ?
N41B N42B C43B 108.0 . . ?
N41B N42B Cd3 138.3(3) . . ?
C43B N42B Cd3 113.6(3) . . ?
C32B C43B C44B 132.9(5) . . ?
C32B C43B N42B 119.0(5) . . ?
C44B C43B N42B 108.0 . . ?
C43B C44B C45B 108.0 . . ?
C43B C44B H35B 126.0 . . ?
C45B C44B H35B 126.0 . . ?
N41B C45B C44B 108.0 . . ?
N41B C45B H36B 126.0 . . ?
C44B C45B H36B 126.0 . . ?
N41B C46B C54B 114.6(8) . . ?
N41B C46B H37C 108.6 . . ?
C54B C46B H37C 108.6 . . ?
N41B C46B H38D 108.6 . . ?
C54B C46B H38D 108.6 . . ?
H37C C46B H38D 107.6 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 120.7(5) . . ?
C56B C51B C26B 119.2(5) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H39B 120.0 . . ?
C53B C52B H39B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H40B 120.0 . . ?
C54B C53B H40B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B C46B 120.0(5) . . ?
C55B C54B C46B 120.0(5) . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B C64B 120.0 . . ?
C54B C55B C64B 120.0 . . ?
C55B C56B C61B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C61B C56B C51B 120.0 . . ?
C62B C61B C56B 120.0 . . ?
C62B C61B H41B 120.0 . . ?
C56B C61B H41B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H42B 120.0 . . ?
C63B C62B H42B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H43B 120.0 . . ?
C62B C63B H43B 120.0 . . ?
C63B C64B C55B 120.0 . . ?
C63B C64B H44B 120.0 . . ?
C55B C64B H44B 120.0 . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Cd1 116.6(3) . . ?
C16C N11C Cd1 123.2(3) . . ?
C23C C12C C13C 121.2(4) . . ?
C23C C12C N11C 118.7(4) . . ?
C13C C12C N11C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H45C 120.0 . . ?
C12C C13C H45C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H46C 120.0 . . ?
C13C C14C H46C 120.0 . . ?
C14C C15C C16C 120.0 . . ?
C14C C15C H47C 120.0 . . ?
C16C C15C H47C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H48C 120.0 . . ?
N11C C16C H48C 120.0 . . ?
C26C N21C C25C 129.6(5) . . ?
C26C N21C N22C 122.2(5) . . ?
C25C N21C N22C 108.0 . . ?
N21C N22C C23C 108.0 . . ?
N21C N22C Cd1 136.6(3) . . ?
C23C N22C Cd1 114.8(3) . . ?
C12C C23C N22C 117.9(4) . . ?
C12C C23C C24C 133.8(4) . . ?
N22C C23C C24C 108.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H49C 126.0 . . ?
C23C C24C H49C 126.0 . . ?
N21C C25C C24C 108.0 . . ?
N21C C25C H50C 126.0 . . ?
C24C C25C H50C 126.0 . . ?
N21C C26C C51C 116.1(7) . . ?
N21C C26C H51E 108.3 . . ?
C51C C26C H51E 108.3 . . ?
N21C C26C H52F 108.3 . . ?
C51C C26C H52F 108.3 . . ?
H51E C26C H52F 107.4 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Cd3 117.0(4) . . ?
C36C N31C Cd3 123.0(4) . . ?
C43C C32C N31C 119.5(6) . . ?
C43C C32C C33C 120.5(6) . . ?
N31C C32C C33C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H53C 120.0 . . ?
C34C C33C H53C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C H54C 120.0 . . ?
C35C C34C H54C 120.0 . . ?
C36C C35C C34C 120.0 . . ?
C36C C35C H55C 120.0 . . ?
C34C C35C H55C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C H56C 120.0 . . ?
N31C C36C H56C 120.0 . . ?
N42C N41C C45C 108.0 . . ?
N42C N41C C46C 119.5(8) . . ?
C45C N41C C46C 132.5(8) . . ?
N41C N42C C43C 108.0 . . ?
N41C N42C Cd3 141.3(4) . . ?
C43C N42C Cd3 110.3(4) . . ?
C32C C43C C44C 131.5(7) . . ?
C32C C43C N42C 119.8(7) . . ?
C44C C43C N42C 108.0 . . ?
C43C C44C C45C 108.0 . . ?
C43C C44C H57C 126.0 . . ?
C45C C44C H57C 126.0 . . ?
C44C C45C N41C 108.0 . . ?
C44C C45C H58C 126.0 . . ?
N41C C45C H58C 126.0 . . ?
N41C C46C C54C 115.2(9) . . ?
N41C C46C H59E 108.5 . . ?
C54C C46C H59E 108.5 . . ?
N41C C46C H60F 108.5 . . ?
C54C C46C H60F 108.5 . . ?
H59E C46C H60F 107.5 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C C26C 119.5(4) . . ?
C56C C51C C26C 120.5(4) . . ?
C51C C52C C53C 120.0 . . ?
C51C C52C H61C 120.0 . . ?
C53C C52C H61C 120.0 . . ?
C54C C53C C52C 120.0 . . ?
C54C C53C H62C 120.0 . . ?
C52C C53C H62C 120.0 . . ?
C55C C54C C53C 120.0 . . ?
C55C C54C C46C 118.0(6) . . ?
C53C C54C C46C 121.9(6) . . ?
C56C C55C C54C 120.0 . . ?
C56C C55C C64C 120.0 . . ?
C54C C55C C64C 120.0 . . ?
C55C C56C C61C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C61C C56C C51C 120.0 . . ?
C62C C61C C56C 120.0 . . ?
C62C C61C H63C 120.0 . . ?
C56C C61C H63C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H64C 120.0 . . ?
C63C C62C H64C 120.0 . . ?
C62C C63C C64C 120.0 . . ?
C62C C63C H65C 120.0 . . ?
C64C C63C H65C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C H66C 120.0 . . ?
C55C C64C H66C 120.0 . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Cd4 116.2(4) . . ?
C16D N11D Cd4 123.7(4) . . ?
C23D C12D N11D 116.4(6) . . ?
C23D C12D C13D 123.6(6) . . ?
N11D C12D C13D 120.0 . . ?
C12D C13D C14D 120.0 . . ?
C12D C13D H67D 120.0 . . ?
C14D C13D H67D 120.0 . . ?
C15D C14D C13D 120.0 . . ?
C15D C14D H68D 120.0 . . ?
C13D C14D H68D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D H69D 120.0 . . ?
C14D C15D H69D 120.0 . . ?
C15D C16D N11D 120.0 . . ?
C15D C16D H70D 120.0 . . ?
N11D C16D H70D 120.0 . . ?
C26D N21D N22D 119.3(7) . . ?
C26D N21D C25D 132.5(7) . . ?
N22D N21D C25D 108.0 . . ?
C23D N22D N21D 108.0 . . ?
C23D N22D Cd4 113.1(4) . . ?
N21D N22D Cd4 138.7(4) . . ?
C12D C23D N22D 121.1(7) . . ?
C12D C23D C24D 130.6(6) . . ?
N22D C23D C24D 108.0 . . ?
C23D C24D C25D 108.0 . . ?
C23D C24D H71D 126.0 . . ?
C25D C24D H71D 126.0 . . ?
C24D C25D N21D 108.0 . . ?
C24D C25D H72D 126.0 . . ?
N21D C25D H72D 126.0 . . ?
N21D C26D C51D 115.0(8) . . ?
N21D C26D H73G 108.5 . . ?
C51D C26D H73G 108.5 . . ?
N21D C26D H74H 108.5 . . ?
C51D C26D H74H 108.5 . . ?
H73G C26D H74H 107.5 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Cd5 117.4(4) . . ?
C36D N31D Cd5 122.5(4) . . ?
C43D C32D C33D 121.2(7) . . ?
C43D C32D N31D 118.5(7) . . ?
C33D C32D N31D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H75D 120.0 . . ?
C34D C33D H75D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H76D 120.0 . . ?
C33D C34D H76D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H77D 120.0 . . ?
C36D C35D H77D 120.0 . . ?
C35D C36D N31D 120.0 . . ?
C35D C36D H78D 120.0 . . ?
N31D C36D H78D 120.0 . . ?
C45D N41D N42D 108.0 . . ?
C45D N41D C46D 127.5(9) . . ?
N42D N41D C46D 124.5(9) . . ?
C43D N42D N41D 108.0 . . ?
C43D N42D Cd5 112.6(5) . . ?
N41D N42D Cd5 139.3(5) . . ?
C32D C43D N42D 120.0(8) . . ?
C32D C43D C44D 131.9(8) . . ?
N42D C43D C44D 108.0 . . ?
C43D C44D C45D 108.0 . . ?
C43D C44D H79D 126.0 . . ?
C45D C44D H79D 126.0 . . ?
N41D C45D C44D 108.0 . . ?
N41D C45D H80D 126.0 . . ?
C44D C45D H80D 126.0 . . ?
N41D C46D C54D 113.1(10) . . ?
N41D C46D H81G 108.9 . . ?
C54D C46D H81G 108.9 . . ?
N41D C46D H82H 109.0 . . ?
C54D C46D H82H 109.0 . . ?
H81G C46D H82H 107.8 . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D C26D 121.8(5) . . ?
C56D C51D C26D 118.2(5) . . ?
C53D C52D C51D 120.0 . . ?
C53D C52D H83D 120.0 . . ?
C51D C52D H83D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C52D C53D H84D 120.0 . . ?
C54D C53D H84D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D C46D 118.5(7) . . ?
C53D C54D C46D 121.3(7) . . ?
C54D C55D C56D 120.0 . . ?
C54D C55D C64D 120.0 . . ?
C56D C55D C64D 120.0 . . ?
C55D C56D C61D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C61D C56D C51D 120.0 . . ?
C62D C61D C56D 120.0 . . ?
C62D C61D H85D 120.0 . . ?
C56D C61D H85D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H86D 120.0 . . ?
C61D C62D H86D 120.0 . . ?
C64D C63D C62D 120.0 . . ?
C64D C63D H87D 120.0 . . ?
C62D C63D H87D 120.0 . . ?
C63D C64D C55D 120.0 . . ?
C63D C64D H88D 120.0 . . ?
C55D C64D H88D 120.0 . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Cd5 117.5(4) . . ?
C16E N11E Cd5 122.4(4) . . ?
C23E C12E C13E 122.6(6) . . ?
C23E C12E N11E 117.3(6) . . ?
C13E C12E N11E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H89E 120.0 . . ?
C14E C13E H89E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H90E 120.0 . . ?
C13E C14E H90E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H91E 120.0 . . ?
C16E C15E H91E 120.0 . . ?
C15E C16E N11E 120.0 . . ?
C15E C16E H92E 120.0 . . ?
N11E C16E H92E 120.0 . . ?
C26E N21E N22E 122.7(6) . . ?
C26E N21E C25E 129.1(6) . . ?
N22E N21E C25E 108.0 . . ?
N21E N22E C23E 108.0 . . ?
N21E N22E Cd5 137.3(4) . . ?
C23E N22E Cd5 114.1(4) . . ?
C12E C23E N22E 118.8(6) . . ?
C12E C23E C24E 133.1(6) . . ?
N22E C23E C24E 108.0 . . ?
C25E C24E C23E 108.0 . . ?
C25E C24E H93E 126.0 . . ?
C23E C24E H93E 126.0 . . ?
C24E C25E N21E 108.0 . . ?
C24E C25E H94E 126.0 . . ?
N21E C25E H94E 126.0 . . ?
N21E C26E C51E 118.4(8) . . ?
N21E C26E H95I 107.7 . . ?
C51E C26E H95I 107.7 . . ?
N21E C26E H96J 107.7 . . ?
C51E C26E H96J 107.7 . . ?
H95I C26E H96J 107.1 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Cd6 116.5(3) . . ?
C36E N31E Cd6 123.4(3) . . ?
C43E C32E N31E 119.0(5) . . ?
C43E C32E C33E 120.8(5) . . ?
N31E C32E C33E 120.0 . . ?
C32E C33E C34E 120.0 . . ?
C32E C33E H97E 120.0 . . ?
C34E C33E H97E 120.0 . . ?
C35E C34E C33E 120.0 . . ?
C35E C34E H98E 120.0 . . ?
C33E C34E H98E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H99E 120.0 . . ?
C34E C35E H99E 120.0 . . ?
C35E C36E N31E 120.0 . . ?
C35E C36E H100 120.0 . . ?
N31E C36E H100 120.0 . . ?
C46E N41E C45E 130.0(6) . . ?
C46E N41E N42E 122.0(6) . . ?
C45E N41E N42E 108.0 . . ?
N41E N42E C43E 108.0 . . ?
N41E N42E Cd6 139.8(3) . . ?
C43E N42E Cd6 112.2(3) . . ?
C32E C43E C44E 131.9(5) . . ?
C32E C43E N42E 120.0(5) . . ?
C44E C43E N42E 108.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H101 126.0 . . ?
C43E C44E H101 126.0 . . ?
N41E C45E C44E 108.0 . . ?
N41E C45E H102 126.0 . . ?
C44E C45E H102 126.0 . . ?
N41E C46E C54E 112.8(7) . . ?
N41E C46E H103 109.0 . . ?
C54E C46E H103 109.0 . . ?
N41E C46E H104 109.0 . . ?
C54E C46E H104 109.0 . . ?
H103 C46E H104 107.8 . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E C26E 119.0(5) . . ?
C56E C51E C26E 121.0(5) . . ?
C53E C52E C51E 120.0 . . ?
C53E C52E H105 120.0 . . ?
C51E C52E H105 120.0 . . ?
C52E C53E C54E 120.0 . . ?
C52E C53E H106 120.0 . . ?
C54E C53E H106 120.0 . . ?
C53E C54E C55E 120.0 . . ?
C53E C54E C46E 120.8(4) . . ?
C55E C54E C46E 119.1(4) . . ?
C54E C55E C56E 120.0 . . ?
C54E C55E C64E 120.0 . . ?
C56E C55E C64E 120.0 . . ?
C61E C56E C55E 120.0 . . ?
C61E C56E C51E 120.0 . . ?
C55E C56E C51E 120.0 . . ?
C62E C61E C56E 120.0 . . ?
C62E C61E H107 120.0 . . ?
C56E C61E H107 120.0 . . ?
C61E C62E C63E 120.0 . . ?
C61E C62E H108 120.0 . . ?
C63E C62E H108 120.0 . . ?
C62E C63E C64E 120.0 . . ?
C62E C63E H109 120.0 . . ?
C64E C63E H109 120.0 . . ?
C63E C64E C55E 120.0 . . ?
C63E C64E H110 120.0 . . ?
C55E C64E H110 120.0 . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Cd4 116.8(5) . . ?
C16F N11F Cd4 123.1(5) . . ?
C23F C12F C13F 122.1(7) . . ?
C23F C12F N11F 117.7(7) . . ?
C13F C12F N11F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H111 120.0 . . ?
C12F C13F H111 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H112 120.0 . . ?
C15F C14F H112 120.0 . . ?
C14F C15F C16F 120.0 . . ?
C14F C15F H113 120.0 . . ?
C16F C15F H113 120.0 . . ?
C15F C16F N11F 120.0 . . ?
C15F C16F H114 120.0 . . ?
N11F C16F H114 120.0 . . ?
C26F N21F N22F 120.5(8) . . ?
C26F N21F C25F 131.5(8) . . ?
N22F N21F C25F 108.0 . . ?
N21F N22F C23F 108.0 . . ?
N21F N22F Cd4 140.1(5) . . ?
C23F N22F Cd4 111.6(5) . . ?
C12F C23F C24F 130.9(7) . . ?
C12F C23F N22F 121.0(7) . . ?
C24F C23F N22F 108.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H115 126.0 . . ?
C23F C24F H115 126.0 . . ?
C24F C25F N21F 108.0 . . ?
C24F C25F H116 126.0 . . ?
N21F C25F H116 126.0 . . ?
N21F C26F C51F 115.6(9) . . ?
N21F C26F H117 108.4 . . ?
C51F C26F H117 108.4 . . ?
N21F C26F H118 108.4 . . ?
C51F C26F H118 108.4 . . ?
H117 C26F H118 107.4 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Cd6 118.8(3) . . ?
C36F N31F Cd6 121.1(3) . . ?
C43F C32F C33F 124.4(5) . . ?
C43F C32F N31F 115.6(5) . . ?
C33F C32F N31F 120.0 . . ?
C32F C33F C34F 120.0 . . ?
C32F C33F H119 120.0 . . ?
C34F C33F H119 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H120 120.0 . . ?
C33F C34F H120 120.0 . . ?
C34F C35F C36F 120.0 . . ?
C34F C35F H121 120.0 . . ?
C36F C35F H121 120.0 . . ?
C35F C36F N31F 120.0 . . ?
C35F C36F H122 120.0 . . ?
N31F C36F H122 120.0 . . ?
C46F N41F C45F 129.1(6) . . ?
C46F N41F N42F 122.1(6) . . ?
C45F N41F N42F 108.0 . . ?
C43F N42F N41F 108.0 . . ?
C43F N42F Cd6 113.3(4) . . ?
N41F N42F Cd6 138.7(4) . . ?
C32F C43F N42F 121.3(6) . . ?
C32F C43F C44F 130.5(6) . . ?
N42F C43F C44F 108.0 . . ?
C45F C44F C43F 108.0 . . ?
C45F C44F H123 126.0 . . ?
C43F C44F H123 126.0 . . ?
C44F C45F N41F 108.0 . . ?
C44F C45F H124 126.0 . . ?
N41F C45F H124 126.0 . . ?
N41F C46F C54F 117.2(8) . . ?
N41F C46F H125 108.0 . . ?
C54F C46F H125 108.0 . . ?
N41F C46F H126 108.0 . . ?
C54F C46F H126 108.0 . . ?
H125 C46F H126 107.2 . . ?
C52F C51F C56F 120.0 . . ?
C52F C51F C26F 121.5(6) . . ?
C56F C51F C26F 118.4(6) . . ?
C53F C52F C51F 120.0 . . ?
C53F C52F H127 120.0 . . ?
C51F C52F H127 120.0 . . ?
C52F C53F C54F 120.0 . . ?
C52F C53F H128 120.0 . . ?
C54F C53F H128 120.0 . . ?
C55F C54F C53F 120.0 . . ?
C55F C54F C46F 120.5(5) . . ?
C53F C54F C46F 119.5(5) . . ?
C56F C55F C54F 120.0 . . ?
C56F C55F C64F 120.0 . . ?
C54F C55F C64F 120.0 . . ?
C61F C56F C55F 120.0 . . ?
C61F C56F C51F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
C62F C61F C56F 120.0 . . ?
C62F C61F H129 120.0 . . ?
C56F C61F H129 120.0 . . ?
C61F C62F C63F 120.0 . . ?
C61F C62F H130 120.0 . . ?
C63F C62F H130 120.0 . . ?
C64F C63F C62F 120.0 . . ?
C64F C63F H131 120.0 . . ?
C62F C63F H131 120.0 . . ?
C63F C64F C55F 120.0 . . ?
C63F C64F H132 120.0 . . ?
C55F C64F H132 120.0 . . ?
C12G N11G C16G 120.0 . . ?
C12G N11G Cd7 116.8(4) . . ?
C16G N11G Cd7 123.2(4) . . ?
C23G C12G C13G 120.9(6) . . ?
C23G C12G N11G 119.1(6) . . ?
C13G C12G N11G 120.0 . . ?
C14G C13G C12G 120.0 . . ?
C14G C13G H133 120.0 . . ?
C12G C13G H133 120.0 . . ?
C15G C14G C13G 120.0 . . ?
C15G C14G H134 120.0 . . ?
C13G C14G H134 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C14G C15G H135 120.0 . . ?
C16G C15G H135 120.0 . . ?
C15G C16G N11G 120.0 . . ?
C15G C16G H136 120.0 . . ?
N11G C16G H136 120.0 . . ?
C26G N21G C25G 130.4(7) . . ?
C26G N21G N22G 121.5(7) . . ?
C25G N21G N22G 108.0 . . ?
C23G N22G N21G 108.0 . . ?
C23G N22G Cd7 113.1(4) . . ?
N21G N22G Cd7 138.9(4) . . ?
C12G C23G C24G 132.4(6) . . ?
C12G C23G N22G 119.4(6) . . ?
C24G C23G N22G 108.0 . . ?
C23G C24G C25G 108.0 . . ?
C23G C24G H137 126.0 . . ?
C25G C24G H137 126.0 . . ?
C24G C25G N21G 108.0 . . ?
C24G C25G H138 126.0 . . ?
N21G C25G H138 126.0 . . ?
N21G C26G C51G 111.7(8) . . ?
N21G C26G H139 109.3 . . ?
C51G C26G H139 109.3 . . ?
N21G C26G H140 109.3 . . ?
C51G C26G H140 109.3 . . ?
H139 C26G H140 107.9 . . ?
C32G N31G C36G 120.0 . . ?
C32G N31G Cd8 115.5(4) . . ?
C36G N31G Cd8 124.4(4) . . ?
C43G C32G C33G 120.3(7) . . ?
C43G C32G N31G 119.7(7) . . ?
C33G C32G N31G 120.0 . . ?
C32G C33G C34G 120.0 . . ?
C32G C33G H141 120.0 . . ?
C34G C33G H141 120.0 . . ?
C35G C34G C33G 120.0 . . ?
C35G C34G H142 120.0 . . ?
C33G C34G H142 120.0 . . ?
C34G C35G C36G 120.0 . . ?
C34G C35G H143 120.0 . . ?
C36G C35G H143 120.0 . . ?
C35G C36G N31G 120.0 . . ?
C35G C36G H144 120.0 . . ?
N31G C36G H144 120.0 . . ?
C46G N41G C45G 133.1(8) . . ?
C46G N41G N42G 118.7(8) . . ?
C45G N41G N42G 108.0 . . ?
C43G N42G N41G 108.0 . . ?
C43G N42G Cd8 114.3(5) . . ?
N41G N42G Cd8 137.6(5) . . ?
C32G C43G C44G 133.2(7) . . ?
C32G C43G N42G 118.4(7) . . ?
C44G C43G N42G 108.0 . . ?
C43G C44G C45G 108.0 . . ?
C43G C44G H145 126.0 . . ?
C45G C44G H145 126.0 . . ?
C44G C45G N41G 108.0 . . ?
C44G C45G H146 126.0 . . ?
N41G C45G H146 126.0 . . ?
N41G C46G C54G 118.1(9) . . ?
N41G C46G H147 107.8 . . ?
C54G C46G H147 107.8 . . ?
N41G C46G H148 107.8 . . ?
C54G C46G H148 107.8 . . ?
H147 C46G H148 107.1 . . ?
C52G C51G C56G 120.0 . . ?
C52G C51G C26G 122.6(5) . . ?
C56G C51G C26G 117.3(5) . . ?
C53G C52G C51G 120.0 . . ?
C53G C52G H149 120.0 . . ?
C51G C52G H149 120.0 . . ?
C52G C53G C54G 120.0 . . ?
C52G C53G H150 120.0 . . ?
C54G C53G H150 120.0 . . ?
C55G C54G C53G 120.0 . . ?
C55G C54G C46G 121.8(6) . . ?
C53G C54G C46G 118.2(6) . . ?
C56G C55G C54G 120.0 . . ?
C56G C55G C64G 120.0 . . ?
C54G C55G C64G 120.0 . . ?
C55G C56G C61G 120.0 . . ?
C55G C56G C51G 120.0 . . ?
C61G C56G C51G 120.0 . . ?
C62G C61G C56G 120.0 . . ?
C62G C61G H151 120.0 . . ?
C56G C61G H151 120.0 . . ?
C63G C62G C61G 120.0 . . ?
C63G C62G H152 120.0 . . ?
C61G C62G H152 120.0 . . ?
C62G C63G C64G 120.0 . . ?
C62G C63G H153 120.0 . . ?
C64G C63G H153 120.0 . . ?
C63G C64G C55G 120.0 . . ?
C63G C64G H154 120.0 . . ?
C55G C64G H154 120.0 . . ?
C12H N11H C16H 120.0 . . ?
C12H N11H Cd8 118.7(5) . . ?
C16H N11H Cd8 121.3(5) . . ?
C23H C12H C13H 125.6(7) . . ?
C23H C12H N11H 114.3(7) . . ?
C13H C12H N11H 120.0 . . ?
C14H C13H C12H 120.0 . . ?
C14H C13H H155 120.0 . . ?
C12H C13H H155 120.0 . . ?
C13H C14H C15H 120.0 . . ?
C13H C14H H156 120.0 . . ?
C15H C14H H156 120.0 . . ?
C16H C15H C14H 120.0 . . ?
C16H C15H H157 120.0 . . ?
C14H C15H H157 120.0 . . ?
C15H C16H N11H 120.0 . . ?
C15H C16H H158 120.0 . . ?
N11H C16H H158 120.0 . . ?
C26H N21H N22H 122.1(8) . . ?
C26H N21H C25H 129.9(8) . . ?
N22H N21H C25H 108.0 . . ?
N21H N22H C23H 108.0 . . ?
N21H N22H Cd8 140.1(4) . . ?
C23H N22H Cd8 111.8(4) . . ?
C12H C23H C24H 127.7(7) . . ?
C12H C23H N22H 124.2(7) . . ?
C24H C23H N22H 108.0 . . ?
C23H C24H C25H 108.0 . . ?
C23H C24H H159 126.0 . . ?
C25H C24H H159 126.0 . . ?
N21H C25H C24H 108.0 . . ?
N21H C25H H160 126.0 . . ?
C24H C25H H160 126.0 . . ?
N21H C26H C51H 116.8(10) . . ?
N21H C26H H161 108.1 . . ?
C51H C26H H161 108.1 . . ?
N21H C26H H162 108.1 . . ?
C51H C26H H162 108.1 . . ?
H161 C26H H162 107.3 . . ?
C32H N31H C36H 120.0 . . ?
C32H N31H Cd9 117.7(5) . . ?
C36H N31H Cd9 121.9(5) . . ?
C43H C32H C33H 122.7(8) . . ?
C43H C32H N31H 117.3(8) . . ?
C33H C32H N31H 120.0 . . ?
C34H C33H C32H 120.0 . . ?
C34H C33H H163 120.0 . . ?
C32H C33H H163 120.0 . . ?
C35H C34H C33H 120.0 . . ?
C35H C34H H164 120.0 . . ?
C33H C34H H164 120.0 . . ?
C34H C35H C36H 120.0 . . ?
C34H C35H H165 120.0 . . ?
C36H C35H H165 120.0 . . ?
C35H C36H N31H 120.0 . . ?
C35H C36H H166 120.0 . . ?
N31H C36H H166 120.0 . . ?
N42H N41H C45H 108.0 . . ?
N42H N41H C46H 118.8(8) . . ?
C45H N41H C46H 132.7(8) . . ?
N41H N42H C43H 108.0 . . ?
N41H N42H Cd9 135.6(5) . . ?
C43H N42H Cd9 116.2(5) . . ?
C32H C43H N42H 117.7(8) . . ?
C32H C43H C44H 133.8(8) . . ?
N42H C43H C44H 108.0 . . ?
C43H C44H C45H 108.0 . . ?
C43H C44H H167 126.0 . . ?
C45H C44H H167 126.0 . . ?
C44H C45H N41H 108.0 . . ?
C44H C45H H168 126.0 . . ?
N41H C45H H168 126.0 . . ?
N41H C46H C54H 113.9(9) . . ?
N41H C46H H169 108.8 . . ?
C54H C46H H169 108.8 . . ?
N41H C46H H170 108.8 . . ?
C54H C46H H170 108.8 . . ?
H169 C46H H170 107.7 . . ?
C52H C51H C56H 120.0 . . ?
C52H C51H C26H 119.6(6) . . ?
C56H C51H C26H 120.4(6) . . ?
C51H C52H C53H 120.0 . . ?
C51H C52H H171 120.0 . . ?
C53H C52H H171 120.0 . . ?
C54H C53H C52H 120.0 . . ?
C54H C53H H172 120.0 . . ?
C52H C53H H172 120.0 . . ?
C55H C54H C53H 120.0 . . ?
C55H C54H C46H 117.3(6) . . ?
C53H C54H C46H 122.7(6) . . ?
C56H C55H C54H 120.0 . . ?
C56H C55H C64H 120.0 . . ?
C54H C55H C64H 120.0 . . ?
C55H C56H C61H 120.0 . . ?
C55H C56H C51H 120.0 . . ?
C61H C56H C51H 120.0 . . ?
C62H C61H C56H 120.0 . . ?
C62H C61H H173 120.0 . . ?
C56H C61H H173 120.0 . . ?
C61H C62H C63H 120.0 . . ?
C61H C62H H174 120.0 . . ?
C63H C62H H174 120.0 . . ?
C64H C63H C62H 120.0 . . ?
C64H C63H H175 120.0 . . ?
C62H C63H H175 120.0 . . ?
C63H C64H C55H 120.0 . . ?
C63H C64H H176 120.0 . . ?
C55H C64H H176 120.0 . . ?
C12I N11I C16I 120.0 . . ?
C12I N11I Cd7 117.6(4) . . ?
C16I N11I Cd7 122.2(4) . . ?
C23I C12I N11I 115.8(7) . . ?
C23I C12I C13I 124.1(7) . . ?
N11I C12I C13I 120.0 . . ?
C14I C13I C12I 120.0 . . ?
C14I C13I H177 120.0 . . ?
C12I C13I H177 120.0 . . ?
C13I C14I C15I 120.0 . . ?
C13I C14I H178 120.0 . . ?
C15I C14I H178 120.0 . . ?
C16I C15I C14I 120.0 . . ?
C16I C15I H179 120.0 . . ?
C14I C15I H179 120.0 . . ?
C15I C16I N11I 120.0 . . ?
C15I C16I H180 120.0 . . ?
N11I C16I H180 120.0 . . ?
C26I N21I C25I 131.2(9) . . ?
C26I N21I N22I 118.9(9) . . ?
C25I N21I N22I 108.0 . . ?
C23I N22I N21I 108.0 . . ?
C23I N22I Cd7 112.0(5) . . ?
N21I N22I Cd7 139.7(5) . . ?
C12I C23I C24I 129.7(7) . . ?
C12I C23I N22I 122.1(7) . . ?
C24I C23I N22I 108.0 . . ?
C25I C24I C23I 108.0 . . ?
C25I C24I H181 126.0 . . ?
C23I C24I H181 126.0 . . ?
C24I C25I N21I 108.0 . . ?
C24I C25I H182 126.0 . . ?
N21I C25I H182 126.0 . . ?
N21I C26I C51I 112.3(9) . . ?
N21I C26I H183 109.2 . . ?
C51I C26I H183 109.2 . . ?
N21I C26I H184 109.2 . . ?
C51I C26I H184 109.1 . . ?
H183 C26I H184 107.9 . . ?
C32I N31I C36I 120.0 . . ?
C32I N31I Cd9 116.5(6) . . ?
C36I N31I Cd9 123.5(6) . . ?
C43I C32I N31I 118.3(8) . . ?
C43I C32I C33I 121.6(8) . . ?
N31I C32I C33I 120.0 . . ?
C34I C33I C32I 120.0 . . ?
C34I C33I H185 120.0 . . ?
C32I C33I H185 120.0 . . ?
C35I C34I C33I 120.0 . . ?
C35I C34I H186 120.0 . . ?
C33I C34I H186 120.0 . . ?
C34I C35I C36I 120.0 . . ?
C34I C35I H187 120.0 . . ?
C36I C35I H187 120.0 . . ?
C35I C36I N31I 120.0 . . ?
C35I C36I H188 120.0 . . ?
N31I C36I H188 120.0 . . ?
C46I N41I C45I 129.1(8) . . ?
C46I N41I N42I 122.9(8) . . ?
C45I N41I N42I 108.0 . . ?
C43I N42I N41I 108.0 . . ?
C43I N42I Cd9 114.3(5) . . ?
N41I N42I Cd9 137.5(5) . . ?
C32I C43I C44I 133.2(7) . . ?
C32I C43I N42I 118.5(7) . . ?
C44I C43I N42I 108.0 . . ?
C45I C44I C43I 108.0 . . ?
C45I C44I H189 126.0 . . ?
C43I C44I H189 126.0 . . ?
C44I C45I N41I 108.0 . . ?
C44I C45I H190 126.0 . . ?
N41I C45I H190 126.0 . . ?
N41I C46I C54I 112.0(10) . . ?
N41I C46I H191 109.2 . . ?
C54I C46I H191 109.2 . . ?
N41I C46I H192 109.2 . . ?
C54I C46I H192 109.2 . . ?
H191 C46I H192 107.9 . . ?
C52I C51I C56I 120.0 . . ?
C52I C51I C26I 121.9(5) . . ?
C56I C51I C26I 118.0(5) . . ?
C53I C52I C51I 120.0 . . ?
C53I C52I H193 120.0 . . ?
C51I C52I H193 120.0 . . ?
C52I C53I C54I 120.0 . . ?
C52I C53I H194 120.0 . . ?
C54I C53I H194 120.0 . . ?
C55I C54I C53I 120.0 . . ?
C55I C54I C46I 116.6(7) . . ?
C53I C54I C46I 123.4(7) . . ?
C54I C55I C56I 120.0 . . ?
C54I C55I C64I 120.0 . . ?
C56I C55I C64I 120.0 . . ?
C55I C56I C61I 120.0 . . ?
C55I C56I C51I 120.0 . . ?
C61I C56I C51I 120.0 . . ?
C62I C61I C56I 120.0 . . ?
C62I C61I H195 120.0 . . ?
C56I C61I H195 120.0 . . ?
C63I C62I C61I 120.0 . . ?
C63I C62I H196 120.0 . . ?
C61I C62I H196 120.0 . . ?
C62I C63I C64I 120.0 . . ?
C62I C63I H197 120.0 . . ?
C64I C63I H197 120.0 . . ?
C63I C64I C55I 120.0 . . ?
C63I C64I H198 120.0 . . ?
C55I C64I H198 120.0 . . ?
C12J N11J C16J 120.0 . . ?
C12J N11J Cd10 117.8(5) . . ?
C16J N11J Cd10 122.2(5) . . ?
C23J C12J C13J 120.1(7) . . ?
C23J C12J N11J 119.7(7) . . ?
C13J C12J N11J 120.0 . . ?
C12J C13J C14J 120.0 . . ?
C12J C13J H199 120.0 . . ?
C14J C13J H199 120.0 . . ?
C13J C14J C15J 120.0 . . ?
C13J C14J H200 120.0 . . ?
C15J C14J H200 120.0 . . ?
C16J C15J C14J 120.0 . . ?
C16J C15J H201 120.0 . . ?
C14J C15J H201 120.0 . . ?
C15J C16J N11J 120.0 . . ?
C15J C16J H202 120.0 . . ?
N11J C16J H202 120.0 . . ?
C26J N21J N22J 122.7(7) . . ?
C26J N21J C25J 128.4(7) . . ?
N22J N21J C25J 108.0 . . ?
N21J N22J C23J 108.0 . . ?
N21J N22J Cd10 137.9(4) . . ?
C23J N22J Cd10 113.9(4) . . ?
C12J C23J N22J 118.3(7) . . ?
C12J C23J C24J 133.6(7) . . ?
N22J C23J C24J 108.0 . . ?
C25J C24J C23J 108.0 . . ?
C25J C24J H203 126.0 . . ?
C23J C24J H203 126.0 . . ?
C24J C25J N21J 108.0 . . ?
C24J C25J H204 126.0 . . ?
N21J C25J H204 126.0 . . ?
C51J C26J N21J 125.0(11) . . ?
C51J C26J H205 106.1 . . ?
N21J C26J H205 106.1 . . ?
C51J C26J H206 106.1 . . ?
N21J C26J H206 106.1 . . ?
H205 C26J H206 106.3 . . ?
C32J N31J C36J 120.0 . . ?
C32J N31J Cd11 116.8(5) . . ?
C36J N31J Cd11 123.2(5) . . ?
C43J C32J N31J 117.2(8) . . ?
C43J C32J C33J 122.8(8) . . ?
N31J C32J C33J 120.0 . . ?
C34J C33J C32J 120.0 . . ?
C34J C33J H207 120.0 . . ?
C32J C33J H207 120.0 . . ?
C33J C34J C35J 120.0 . . ?
C33J C34J H208 120.0 . . ?
C35J C34J H208 120.0 . . ?
C36J C35J C34J 120.0 . . ?
C36J C35J H209 120.0 . . ?
C34J C35J H209 120.0 . . ?
C35J C36J N31J 120.0 . . ?
C35J C36J H210 120.0 . . ?
N31J C36J H210 120.0 . . ?
C46J N41J C45J 135.3(9) . . ?
C46J N41J N42J 116.5(9) . . ?
C45J N41J N42J 108.0 . . ?
C43J N42J N41J 108.0 . . ?
C43J N42J Cd11 112.3(5) . . ?
N41J N42J Cd11 139.6(6) . . ?
C32J C43J N42J 123.1(9) . . ?
C32J C43J C44J 128.7(9) . . ?
N42J C43J C44J 108.0 . . ?
C45J C44J C43J 108.0 . . ?
C45J C44J H211 126.0 . . ?
C43J C44J H211 126.0 . . ?
N41J C45J C44J 108.0 . . ?
N41J C45J H212 126.0 . . ?
C44J C45J H212 126.0 . . ?
N41J C46J C54J 119.0(10) . . ?
N41J C46J H213 107.6 . . ?
C54J C46J H213 107.6 . . ?
N41J C46J H214 107.6 . . ?
C54J C46J H214 107.6 . . ?
H213 C46J H214 107.0 . . ?
C26J C51J C52J 116.8(7) . . ?
C26J C51J C56J 122.9(7) . . ?
C52J C51J C56J 120.0 . . ?
C51J C52J C53J 120.0 . . ?
C51J C52J H215 120.0 . . ?
C53J C52J H215 120.0 . . ?
C54J C53J C52J 120.0 . . ?
C54J C53J H216 120.0 . . ?
C52J C53J H216 120.0 . . ?
C55J C54J C53J 120.0 . . ?
C55J C54J C46J 117.4(7) . . ?
C53J C54J C46J 122.5(7) . . ?
C56J C55J C54J 120.0 . . ?
C56J C55J C64J 120.0 . . ?
C54J C55J C64J 120.0 . . ?
C55J C56J C61J 120.0 . . ?
C55J C56J C51J 120.0 . . ?
C61J C56J C51J 120.0 . . ?
C62J C61J C56J 120.0 . . ?
C62J C61J H217 120.0 . . ?
C56J C61J H217 120.0 . . ?
C63J C62J C61J 120.0 . . ?
C63J C62J H218 120.0 . . ?
C61J C62J H218 120.0 . . ?
C62J C63J C64J 120.0 . . ?
C62J C63J H219 120.0 . . ?
C64J C63J H219 120.0 . . ?
C63J C64J C55J 120.0 . . ?
C63J C64J H220 120.0 . . ?
C55J C64J H220 120.0 . . ?
C12K N11K C16K 120.0 . . ?
C12K N11K Cd11 116.8(5) . . ?
C16K N11K Cd11 123.1(5) . . ?
C23K C12K C13K 120.0(8) . . ?
C23K C12K N11K 119.9(8) . . ?
C13K C12K N11K 120.0 . . ?
C14K C13K C12K 120.0 . . ?
C14K C13K H221 120.0 . . ?
C12K C13K H221 120.0 . . ?
C15K C14K C13K 120.0 . . ?
C15K C14K H222 120.0 . . ?
C13K C14K H222 120.0 . . ?
C14K C15K C16K 120.0 . . ?
C14K C15K H223 120.0 . . ?
C16K C15K H223 120.0 . . ?
C15K C16K N11K 120.0 . . ?
C15K C16K H224 120.0 . . ?
N11K C16K H224 120.0 . . ?
N22K N21K C25K 108.0 . . ?
N22K N21K C26K 120.3(8) . . ?
C25K N21K C26K 131.7(8) . . ?
C23K N22K N21K 108.0 . . ?
C23K N22K Cd11 112.8(5) . . ?
N21K N22K Cd11 138.9(5) . . ?
C12K C23K N22K 117.6(8) . . ?
C12K C23K C24K 134.2(8) . . ?
N22K C23K C24K 108.0 . . ?
C25K C24K C23K 108.0 . . ?
C25K C24K H225 126.0 . . ?
C23K C24K H225 126.0 . . ?
C24K C25K N21K 108.0 . . ?
C24K C25K H226 126.0 . . ?
N21K C25K H226 126.0 . . ?
N21K C26K C51K 108.8(9) . . ?
N21K C26K H227 109.9 . . ?
C51K C26K H227 109.9 . . ?
N21K C26K H228 109.9 . . ?
C51K C26K H228 109.9 . . ?
H227 C26K H228 108.3 . . ?
C32K N31K C36K 120.0 . . ?
C32K N31K Cd12 116.7(4) . . ?
C36K N31K Cd12 123.2(4) . . ?
C43K C32K N31K 118.4(6) . . ?
C43K C32K C33K 121.6(6) . . ?
N31K C32K C33K 120.0 . . ?
C34K C33K C32K 120.0 . . ?
C34K C33K H229 120.0 . . ?
C32K C33K H229 120.0 . . ?
C33K C34K C35K 120.0 . . ?
C33K C34K H230 120.0 . . ?
C35K C34K H230 120.0 . . ?
C36K C35K C34K 120.0 . . ?
C36K C35K H231 120.0 . . ?
C34K C35K H231 120.0 . . ?
C35K C36K N31K 120.0 . . ?
C35K C36K H232 120.0 . . ?
N31K C36K H232 120.0 . . ?
N42K N41K C45K 108.0 . . ?
N42K N41K C46K 120.9(8) . . ?
C45K N41K C46K 130.9(8) . . ?
N41K N42K C43K 108.0 . . ?
N41K N42K Cd12 137.0(4) . . ?
C43K N42K Cd12 114.9(5) . . ?
C32K C43K C44K 133.5(7) . . ?
C32K C43K N42K 118.2(7) . . ?
C44K C43K N42K 108.0 . . ?
C43K C44K C45K 108.0 . . ?
C43K C44K H233 126.0 . . ?
C45K C44K H233 126.0 . . ?
C44K C45K N41K 108.0 . . ?
C44K C45K H234 126.0 . . ?
N41K C45K H234 126.0 . . ?
N41K C46K C54K 114.3(9) . . ?
N41K C46K H235 108.7 . . ?
C54K C46K H235 108.7 . . ?
N41K C46K H236 108.7 . . ?
C54K C46K H236 108.7 . . ?
H235 C46K H236 107.6 . . ?
C52K C51K C56K 120.0 . . ?
C52K C51K C26K 124.2(6) . . ?
C56K C51K C26K 115.3(6) . . ?
C53K C52K C51K 120.0 . . ?
C53K C52K H237 120.0 . . ?
C51K C52K H237 120.0 . . ?
C52K C53K C54K 120.0 . . ?
C52K C53K H238 120.0 . . ?
C54K C53K H238 120.0 . . ?
C55K C54K C53K 120.0 . . ?
C55K C54K C46K 116.0(6) . . ?
C53K C54K C46K 124.0(6) . . ?
C54K C55K C56K 120.0 . . ?
C54K C55K C64K 120.0 . . ?
C56K C55K C64K 120.0 . . ?
C61K C56K C55K 120.0 . . ?
C61K C56K C51K 120.0 . . ?
C55K C56K C51K 120.0 . . ?
C56K C61K C62K 120.0 . . ?
C56K C61K H239 120.0 . . ?
C62K C61K H239 120.0 . . ?
C63K C62K C61K 120.0 . . ?
C63K C62K H240 120.0 . . ?
C61K C62K H240 120.0 . . ?
C62K C63K C64K 120.0 . . ?
C62K C63K H241 120.0 . . ?
C64K C63K H241 120.0 . . ?
C63K C64K C55K 120.0 . . ?
C63K C64K H242 120.0 . . ?
C55K C64K H242 120.0 . . ?
C12L N11L C16L 120.0 . . ?
C12L N11L Cd10 115.1(4) . . ?
C16L N11L Cd10 124.9(4) . . ?
C23L C12L C13L 120.6(6) . . ?
C23L C12L N11L 119.4(6) . . ?
C13L C12L N11L 120.0 . . ?
C14L C13L C12L 120.0 . . ?
C14L C13L H243 120.0 . . ?
C12L C13L H243 120.0 . . ?
C15L C14L C13L 120.0 . . ?
C15L C14L H244 120.0 . . ?
C13L C14L H244 120.0 . . ?
C14L C15L C16L 120.0 . . ?
C14L C15L H245 120.0 . . ?
C16L C15L H245 120.0 . . ?
C15L C16L N11L 120.0 . . ?
C15L C16L H246 120.0 . . ?
N11L C16L H246 120.0 . . ?
C26L N21L N22L 119.3(7) . . ?
C26L N21L C25L 131.5(7) . . ?
N22L N21L C25L 108.0 . . ?
N21L N22L C23L 108.0 . . ?
N21L N22L Cd10 138.3(4) . . ?
C23L N22L Cd10 113.5(4) . . ?
C12L C23L C24L 133.1(6) . . ?
C12L C23L N22L 118.6(6) . . ?
C24L C23L N22L 108.0 . . ?
C23L C24L C25L 108.0 . . ?
C23L C24L H247 126.0 . . ?
C25L C24L H247 126.0 . . ?
N21L C25L C24L 108.0 . . ?
N21L C25L H248 126.0 . . ?
C24L C25L H248 126.0 . . ?
N21L C26L C51L 112.9(8) . . ?
N21L C26L H249 109.0 . . ?
C51L C26L H249 109.0 . . ?
N21L C26L H250 109.0 . . ?
C51L C26L H250 109.0 . . ?
H249 C26L H250 107.8 . . ?
C32L N31L C36L 120.0 . . ?
C32L N31L Cd12 116.9(4) . . ?
C36L N31L Cd12 123.1(4) . . ?
C43L C32L C33L 121.9(6) . . ?
C43L C32L N31L 117.8(6) . . ?
C33L C32L N31L 120.0 . . ?
C32L C33L C34L 120.0 . . ?
C32L C33L H251 120.0 . . ?
C34L C33L H251 120.0 . . ?
C35L C34L C33L 120.0 . . ?
C35L C34L H252 120.0 . . ?
C33L C34L H252 120.0 . . ?
C34L C35L C36L 120.0 . . ?
C34L C35L H253 120.0 . . ?
C36L C35L H253 120.0 . . ?
C35L C36L N31L 120.0 . . ?
C35L C36L H254 120.0 . . ?
N31L C36L H254 120.0 . . ?
C46L N41L N42L 122.0(7) . . ?
C46L N41L C45L 129.8(7) . . ?
N42L N41L C45L 108.0 . . ?
N41L N42L C43L 108.0 . . ?
N41L N42L Cd12 140.4(4) . . ?
C43L N42L Cd12 111.5(4) . . ?
C32L C43L N42L 121.2(6) . . ?
C32L C43L C44L 130.5(6) . . ?
N42L C43L C44L 108.0 . . ?
C45L C44L C43L 108.0 . . ?
C45L C44L H255 126.0 . . ?
C43L C44L H255 126.0 . . ?
C44L C45L N41L 108.0 . . ?
C44L C45L H256 126.0 . . ?
N41L C45L H256 126.0 . . ?
N41L C46L C54L 116.3(8) . . ?
N41L C46L H257 108.2 . . ?
C54L C46L H257 108.2 . . ?
N41L C46L H258 108.2 . . ?
C54L C46L H258 108.2 . . ?
H257 C46L H258 107.4 . . ?
C52L C51L C56L 120.0 . . ?
C52L C51L C26L 120.3(5) . . ?
C56L C51L C26L 119.7(5) . . ?
C51L C52L C53L 120.0 . . ?
C51L C52L H259 120.0 . . ?
C53L C52L H259 120.0 . . ?
C52L C53L C54L 120.0 . . ?
C52L C53L H260 120.0 . . ?
C54L C53L H260 120.0 . . ?
C55L C54L C53L 120.0 . . ?
C55L C54L C46L 119.2(5) . . ?
C53L C54L C46L 120.8(5) . . ?
C54L C55L C56L 120.0 . . ?
C54L C55L C64L 120.0 . . ?
C56L C55L C64L 120.0 . . ?
C61L C56L C55L 120.0 . . ?
C61L C56L C51L 120.0 . . ?
C55L C56L C51L 120.0 . . ?
C62L C61L C56L 120.0 . . ?
C62L C61L H261 120.0 . . ?
C56L C61L H261 120.0 . . ?
C61L C62L C63L 120.0 . . ?
C61L C62L H262 120.0 . . ?
C63L C62L H262 120.0 . . ?
C62L C63L C64L 120.0 . . ?
C62L C63L H263 120.0 . . ?
C64L C63L H263 120.0 . . ?
C63L C64L C55L 120.0 . . ?
C63L C64L H264 120.0 . . ?
C55L C64L H264 120.0 . . ?
C12M N11M C16M 120.0 . . ?
C12M N11M Cd1 115.7(3) . . ?
C16M N11M Cd1 124.3(3) . . ?
C23M C12M N11M 118.5(5) . . ?
C23M C12M C13M 121.3(5) . . ?
N11M C12M C13M 120.0 . . ?
C14M C13M C12M 120.0 . . ?
C14M C13M H265 120.0 . . ?
C12M C13M H265 120.0 . . ?
C13M C14M C15M 120.0 . . ?
C13M C14M H266 120.0 . . ?
C15M C14M H266 120.0 . . ?
C16M C15M C14M 120.0 . . ?
C16M C15M H267 120.0 . . ?
C14M C15M H267 120.0 . . ?
C15M C16M N11M 120.0 . . ?
C15M C16M H268 120.0 . . ?
N11M C16M H268 120.0 . . ?
C26M N21M N22M 122.8(5) . . ?
C26M N21M C25M 128.7(5) . . ?
N22M N21M C25M 108.0 . . ?
C23M N22M N21M 108.0 . . ?
C23M N22M Cd1 116.0(3) . . ?
N21M N22M Cd1 135.7(3) . . ?
C12M C23M N22M 118.5(5) . . ?
C12M C23M C24M 133.5(5) . . ?
N22M C23M C24M 108.0 . . ?
C25M C24M C23M 108.0 . . ?
C25M C24M H269 126.0 . . ?
C23M C24M H269 126.0 . . ?
C24M C25M N21M 108.0 . . ?
C24M C25M H270 126.0 . . ?
N21M C25M H270 126.0 . . ?
N21M C26M C51M 116.6(7) . . ?
N21M C26M H271 108.1 . . ?
C51M C26M H271 108.1 . . ?
N21M C26M H272 108.1 . . ?
C51M C26M H272 108.1 . . ?
H271 C26M H272 107.3 . . ?
C32M N31M C36M 120.0 . . ?
C32M N31M Cd13 115.8(4) . . ?
C36M N31M Cd13 124.0(4) . . ?
C43M C32M N31M 118.4(7) . . ?
C43M C32M C33M 121.6(7) . . ?
N31M C32M C33M 120.0 . . ?
C34M C33M C32M 120.0 . . ?
C34M C33M H273 120.0 . . ?
C32M C33M H273 120.0 . . ?
C33M C34M C35M 120.0 . . ?
C33M C34M H274 120.0 . . ?
C35M C34M H274 120.0 . . ?
C34M C35M C36M 120.0 . . ?
C34M C35M H275 120.0 . . ?
C36M C35M H275 120.0 . . ?
C35M C36M N31M 120.0 . . ?
C35M C36M H276 120.0 . . ?
N31M C36M H276 120.0 . . ?
C46M N41M N42M 121.9(9) . . ?
C46M N41M C45M 129.3(9) . . ?
N42M N41M C45M 108.0 . . ?
N41M N42M C43M 108.0 . . ?
N41M N42M Cd13 138.2(5) . . ?
C43M N42M Cd13 113.8(5) . . ?
C32M C43M C44M 132.8(7) . . ?
C32M C43M N42M 119.2(7) . . ?
C44M C43M N42M 108.0 . . ?
C45M C44M C43M 108.0 . . ?
C45M C44M H277 126.0 . . ?
C43M C44M H277 126.0 . . ?
C44M C45M N41M 108.0 . . ?
C44M C45M H278 126.0 . . ?
N41M C45M H278 126.0 . . ?
N41M C46M C54M 114.6(9) . . ?
N41M C46M H279 108.6 . . ?
C54M C46M H279 108.6 . . ?
N41M C46M H280 108.6 . . ?
C54M C46M H280 108.6 . . ?
H279 C46M H280 107.6 . . ?
C52M C51M C56M 120.0 . . ?
C52M C51M C26M 120.2(4) . . ?
C56M C51M C26M 119.8(4) . . ?
C51M C52M C53M 120.0 . . ?
C51M C52M H281 120.0 . . ?
C53M C52M H281 120.0 . . ?
C52M C53M C54M 120.0 . . ?
C52M C53M H282 120.0 . . ?
C54M C53M H282 120.0 . . ?
C53M C54M C55M 120.0 . . ?
C53M C54M C46M 120.8(5) . . ?
C55M C54M C46M 119.2(5) . . ?
C56M C55M C54M 120.0 . . ?
C56M C55M C64M 120.0 . . ?
C54M C55M C64M 120.0 . . ?
C61M C56M C55M 120.0 . . ?
C61M C56M C51M 120.0 . . ?
C55M C56M C51M 120.0 . . ?
C56M C61M C62M 120.0 . . ?
C56M C61M H283 120.0 . . ?
C62M C61M H283 120.0 . . ?
C63M C62M C61M 120.0 . . ?
C63M C62M H284 120.0 . . ?
C61M C62M H284 120.0 . . ?
C62M C63M C64M 120.0 . . ?
C62M C63M H285 120.0 . . ?
C64M C63M H285 120.0 . . ?
C63M C64M C55M 120.0 . . ?
C63M C64M H286 120.0 . . ?
C55M C64M H286 120.0 . . ?
C12N N11N C16N 120.0 . . ?
C12N N11N Cd4 115.3(5) . . ?
C16N N11N Cd4 124.6(5) . . ?
C23N C12N N11N 120.0(7) . . ?
C23N C12N C13N 120.0(7) . . ?
N11N C12N C13N 120.0 . . ?
C14N C13N C12N 120.0 . . ?
C14N C13N H287 120.0 . . ?
C12N C13N H287 120.0 . . ?
C15N C14N C13N 120.0 . . ?
C15N C14N H288 120.0 . . ?
C13N C14N H288 120.0 . . ?
C14N C15N C16N 120.0 . . ?
C14N C15N H289 120.0 . . ?
C16N C15N H289 120.0 . . ?
C15N C16N N11N 120.0 . . ?
C15N C16N H290 120.0 . . ?
N11N C16N H290 120.0 . . ?
C26N N21N N22N 122.1(8) . . ?
C26N N21N C25N 129.3(8) . . ?
N22N N21N C25N 108.0 . . ?
N21N N22N C23N 108.0 . . ?
N21N N22N Cd4 134.8(5) . . ?
C23N N22N Cd4 117.1(5) . . ?
C12N C23N C24N 135.2(7) . . ?
C12N C23N N22N 116.6(7) . . ?
C24N C23N N22N 108.0 . . ?
C25N C24N C23N 108.0 . . ?
C25N C24N H291 126.0 . . ?
C23N C24N H291 126.0 . . ?
C24N C25N N21N 108.0 . . ?
C24N C25N H292 126.0 . . ?
N21N C25N H292 126.0 . . ?
N21N C26N C51N 117.0(10) . . ?
N21N C26N H293 108.0 . . ?
C51N C26N H293 108.0 . . ?
N21N C26N H294 108.0 . . ?
C51N C26N H294 108.0 . . ?
H293 C26N H294 107.3 . . ?
C32N N31N C36N 120.0 . . ?
C32N N31N Cd13 115.3(6) . . ?
C36N N31N Cd13 124.5(6) . . ?
C43N C32N N31N 117.7(10) . . ?
C43N C32N C33N 122.3(10) . . ?
N31N C32N C33N 120.0 . . ?
C32N C33N C34N 120.0 . . ?
C32N C33N H295 120.0 . . ?
C34N C33N H295 120.0 . . ?
C35N C34N C33N 120.0 . . ?
C35N C34N H296 120.0 . . ?
C33N C34N H296 120.0 . . ?
C34N C35N C36N 120.0 . . ?
C34N C35N H297 120.0 . . ?
C36N C35N H297 120.0 . . ?
C35N C36N N31N 120.0 . . ?
C35N C36N H298 120.0 . . ?
N31N C36N H298 120.0 . . ?
C46N N41N N42N 122.9(10) . . ?
C46N N41N C45N 129.1(10) . . ?
N42N N41N C45N 108.0 . . ?
N41N N42N C43N 108.0 . . ?
N41N N42N Cd13 137.6(8) . . ?
C43N N42N Cd13 114.3(8) . . ?
C32N C43N N42N 120.9(11) . . ?
C32N C43N C44N 131.1(11) . . ?
N42N C43N C44N 108.0 . . ?
C45N C44N C43N 108.0 . . ?
C45N C44N H299 126.0 . . ?
C43N C44N H299 126.0 . . ?
C44N C45N N41N 108.0 . . ?
C44N C45N H300 126.0 . . ?
N41N C45N H300 126.0 . . ?
N41N C46N C54N 105.3(7) . . ?
N41N C46N H301 110.7 . . ?
C54N C46N H301 110.7 . . ?
N41N C46N H302 110.7 . . ?
C54N C46N H302 110.7 . . ?
H301 C46N H302 108.8 . . ?
C52N C51N C56N 120.0 . . ?
C52N C51N C26N 120.0(7) . . ?
C56N C51N C26N 120.0(7) . . ?
C53N C52N C51N 120.0 . . ?
C53N C52N H303 120.0 . . ?
C51N C52N H303 120.0 . . ?
C52N C53N C54N 120.0 . . ?
C52N C53N H304 120.0 . . ?
C54N C53N H304 120.0 . . ?
C55N C54N C53N 120.0 . . ?
C55N C54N C46N 112.9(7) . . ?
C53N C54N C46N 127.1(7) . . ?
C54N C55N C56N 120.0 . . ?
C54N C55N C64N 120.0 . . ?
C56N C55N C64N 120.0 . . ?
C55N C56N C61N 120.0 . . ?
C55N C56N C51N 120.0 . . ?
C61N C56N C51N 120.0 . . ?
C62N C61N C56N 120.0 . . ?
C62N C61N H305 120.0 . . ?
C56N C61N H305 120.0 . . ?
C61N C62N C63N 120.0 . . ?
C61N C62N H306 120.0 . . ?
C63N C62N H306 120.0 . . ?
C64N C63N C62N 120.0 . . ?
C64N C63N H307 120.0 . . ?
C62N C63N H307 120.0 . . ?
C63N C64N C55N 120.0 . . ?
C63N C64N H308 120.0 . . ?
C55N C64N H308 120.0 . . ?
C12O N11O C16O 120.0 . . ?
C12O N11O Cd10 113.3(7) . . ?
C16O N11O Cd10 126.4(7) . . ?
C23O C12O C13O 119.2(11) . . ?
C23O C12O N11O 120.7(11) . . ?
C13O C12O N11O 120.0 . . ?
C12O C13O C14O 120.0 . . ?
C12O C13O H309 120.0 . . ?
C14O C13O H309 120.0 . . ?
C15O C14O C13O 120.0 . . ?
C15O C14O H310 120.0 . . ?
C13O C14O H310 120.0 . . ?
C14O C15O C16O 120.0 . . ?
C14O C15O H311 120.0 . . ?
C16O C15O H311 120.0 . . ?
C15O C16O N11O 120.0 . . ?
C15O C16O H312 120.0 . . ?
N11O C16O H312 120.0 . . ?
N22O N21O C25O 108.0 . . ?
N22O N21O C26O 119.5(8) . . ?
C25O N21O C26O 132.1(8) . . ?
C23O N22O N21O 108.0 . . ?
C23O N22O Cd10 113.1(5) . . ?
N21O N22O Cd10 138.9(5) . . ?
C12O C23O N22O 120.8(10) . . ?
C12O C23O C24O 131.1(10) . . ?
N22O C23O C24O 108.0 . . ?
C25O C24O C23O 108.0 . . ?
C25O C24O H313 126.0 . . ?
C23O C24O H313 126.0 . . ?
C24O C25O N21O 108.0 . . ?
C24O C25O H314 126.0 . . ?
N21O C25O H314 126.0 . . ?
N21O C26O C51O 114.2(9) . . ?
N21O C26O H315 108.7 . . ?
C51O C26O H315 108.7 . . ?
N21O C26O H316 108.7 . . ?
C51O C26O H316 108.7 . . ?
H315 C26O H316 107.6 . . ?
C32O N31O C36O 120.0 . . ?
C32O N31O Cd13 115.7(4) . . ?
C36O N31O Cd13 123.9(4) . . ?
C43O C32O C33O 122.4(6) . . ?
C43O C32O N31O 117.5(6) . . ?
C33O C32O N31O 120.0 . . ?
C32O C33O C34O 120.0 . . ?
C32O C33O H317 120.0 . . ?
C34O C33O H317 120.0 . . ?
C35O C34O C33O 120.0 . . ?
C35O C34O H318 120.0 . . ?
C33O C34O H318 120.0 . . ?
C36O C35O C34O 120.0 . . ?
C36O C35O H319 120.0 . . ?
C34O C35O H319 120.0 . . ?
C35O C36O N31O 120.0 . . ?
C35O C36O H320 120.0 . . ?
N31O C36O H320 120.0 . . ?
C46O N41O N42O 122.7(7) . . ?
C46O N41O C45O 129.0(7) . . ?
N42O N41O C45O 108.0 . . ?
N41O N42O C43O 108.0 . . ?
N41O N42O Cd13 137.7(4) . . ?
C43O N42O Cd13 114.1(4) . . ?
C32O C43O C44O 130.8(6) . . ?
C32O C43O N42O 120.9(6) . . ?
C44O C43O N42O 108.0 . . ?
C43O C44O C45O 108.0 . . ?
C43O C44O H321 126.0 . . ?
C45O C44O H321 126.0 . . ?
N41O C45O C44O 108.0 . . ?
N41O C45O H322 126.0 . . ?
C44O C45O H322 126.0 . . ?
N41O C46O C54O 112.4(10) . . ?
N41O C46O H323 109.1 . . ?
C54O C46O H323 109.1 . . ?
N41O C46O H324 109.1 . . ?
C54O C46O H324 109.1 . . ?
H323 C46O H324 107.9 . . ?
C52O C51O C56O 120.0 . . ?
C52O C51O C26O 122.9(6) . . ?
C56O C51O C26O 117.1(6) . . ?
C51O C52O C53O 120.0 . . ?
C51O C52O H325 120.0 . . ?
C53O C52O H325 120.0 . . ?
C54O C53O C52O 120.0 . . ?
C54O C53O H326 120.0 . . ?
C52O C53O H326 120.0 . . ?
C55O C54O C53O 120.0 . . ?
C55O C54O C46O 118.4(6) . . ?
C53O C54O C46O 121.6(6) . . ?
C56O C55O C54O 120.0 . . ?
C56O C55O C64O 120.0 . . ?
C54O C55O C64O 120.0 . . ?
C55O C56O C61O 120.0 . . ?
C55O C56O C51O 120.0 . . ?
C61O C56O C51O 120.0 . . ?
C62O C61O C56O 120.0 . . ?
C62O C61O H327 120.0 . . ?
C56O C61O H327 120.0 . . ?
C63O C62O C61O 120.0 . . ?
C63O C62O H328 120.0 . . ?
C61O C62O H328 120.0 . . ?
C62O C63O C64O 120.0 . . ?
C62O C63O H329 120.0 . . ?
C64O C63O H329 120.0 . . ?
C63O C64O C55O 120.0 . . ?
C63O C64O H330 120.0 . . ?
C55O C64O H330 120.0 . . ?
C12P N11P C16P 120.0 . . ?
C12P N11P Cd5 115.8(4) . . ?
C16P N11P Cd5 124.0(4) . . ?
C23P C12P N11P 119.0(6) . . ?
C23P C12P C13P 121.0(6) . . ?
N11P C12P C13P 120.0 . . ?
C14P C13P C12P 120.0 . . ?
C14P C13P H331 120.0 . . ?
C12P C13P H331 120.0 . . ?
C13P C14P C15P 120.0 . . ?
C13P C14P H332 120.0 . . ?
C15P C14P H332 120.0 . . ?
C16P C15P C14P 120.0 . . ?
C16P C15P H333 120.0 . . ?
C14P C15P H333 120.0 . . ?
C15P C16P N11P 120.0 . . ?
C15P C16P H334 120.0 . . ?
N11P C16P H334 120.0 . . ?
C26P N21P N22P 121.6(7) . . ?
C26P N21P C25P 129.4(7) . . ?
N22P N21P C25P 108.0 . . ?
C23P N22P N21P 108.0 . . ?
C23P N22P Cd5 116.6(4) . . ?
N21P N22P Cd5 135.3(4) . . ?
C12P C23P N22P 118.2(6) . . ?
C12P C23P C24P 133.6(6) . . ?
N22P C23P C24P 108.0 . . ?
C23P C24P C25P 108.0 . . ?
C23P C24P H335 126.0 . . ?
C25P C24P H335 126.0 . . ?
C24P C25P N21P 108.0 . . ?
C24P C25P H336 126.0 . . ?
N21P C25P H336 126.0 . . ?
N21P C26P C51P 118.6(10) . . ?
N21P C26P H337 107.7 . . ?
C51P C26P H337 107.7 . . ?
N21P C26P H338 107.7 . . ?
C51P C26P H338 107.7 . . ?
H337 C26P H338 107.1 . . ?
C32P N31P C36P 120.0 . . ?
C32P N31P Cd14 115.0(5) . . ?
C36P N31P Cd14 125.0(5) . . ?
C43P C32P C33P 120.0(8) . . ?
C43P C32P N31P 120.0(8) . . ?
C33P C32P N31P 120.0 . . ?
C34P C33P C32P 120.0 . . ?
C34P C33P H339 120.0 . . ?
C32P C33P H339 120.0 . . ?
C33P C34P C35P 120.0 . . ?
C33P C34P H340 120.0 . . ?
C35P C34P H340 120.0 . . ?
C36P C35P C34P 120.0 . . ?
C36P C35P H341 120.0 . . ?
C34P C35P H341 120.0 . . ?
C35P C36P N31P 120.0 . . ?
C35P C36P H342 120.0 . . ?
N31P C36P H342 120.0 . . ?
C46P N41P N42P 121.8(8) . . ?
C46P N41P C45P 130.0(8) . . ?
N42P N41P C45P 108.0 . . ?
C43P N42P N41P 108.0 . . ?
C43P N42P Cd14 114.2(5) . . ?
N41P N42P Cd14 137.7(5) . . ?
C32P C43P N42P 117.8(8) . . ?
C32P C43P C44P 134.2(8) . . ?
N42P C43P C44P 108.0 . . ?
C45P C44P C43P 108.0 . . ?
C45P C44P H343 126.0 . . ?
C43P C44P H343 126.0 . . ?
C44P C45P N41P 108.0 . . ?
C44P C45P H344 126.0 . . ?
N41P C45P H344 126.0 . . ?
N41P C46P C54P 114.9(11) . . ?
N41P C46P H345 108.5 . . ?
C54P C46P H345 108.5 . . ?
N41P C46P H346 108.5 . . ?
C54P C46P H346 108.5 . . ?
H345 C46P H346 107.5 . . ?
C52P C51P C56P 120.0 . . ?
C52P C51P C26P 121.4(6) . . ?
C56P C51P C26P 118.6(6) . . ?
C53P C52P C51P 120.0 . . ?
C53P C52P H347 120.0 . . ?
C51P C52P H347 120.0 . . ?
C54P C53P C52P 120.0 . . ?
C54P C53P H348 120.0 . . ?
C52P C53P H348 120.0 . . ?
C53P C54P C55P 120.0 . . ?
C53P C54P C46P 120.6(7) . . ?
C55P C54P C46P 119.4(7) . . ?
C54P C55P C56P 120.0 . . ?
C54P C55P C64P 120.0 . . ?
C56P C55P C64P 120.0 . . ?
C61P C56P C55P 120.0 . . ?
C61P C56P C51P 120.0 . . ?
C55P C56P C51P 120.0 . . ?
C62P C61P C56P 120.0 . . ?
C62P C61P H349 120.0 . . ?
C56P C61P H349 120.0 . . ?
C61P C62P C63P 120.0 . . ?
C61P C62P H350 120.0 . . ?
C63P C62P H350 120.0 . . ?
C62P C63P C64P 120.0 . . ?
C62P C63P H351 120.0 . . ?
C64P C63P H351 120.0 . . ?
C63P C64P C55P 120.0 . . ?
C63P C64P H352 120.0 . . ?
C55P C64P H352 120.0 . . ?
C12Q N11Q C16Q 120.0 . . ?
C12Q N11Q Cd7 115.5(5) . . ?
C16Q N11Q Cd7 124.0(5) . . ?
C23Q C12Q N11Q 113.8(8) . . ?
C23Q C12Q C13Q 126.1(8) . . ?
N11Q C12Q C13Q 120.0 . . ?
C14Q C13Q C12Q 120.0 . . ?
C14Q C13Q H353 120.0 . . ?
C12Q C13Q H353 120.0 . . ?
C13Q C14Q C15Q 120.0 . . ?
C13Q C14Q H354 120.0 . . ?
C15Q C14Q H354 120.0 . . ?
C14Q C15Q C16Q 120.0 . . ?
C14Q C15Q H355 120.0 . . ?
C16Q C15Q H355 120.0 . . ?
C15Q C16Q N11Q 120.0 . . ?
C15Q C16Q H356 120.0 . . ?
N11Q C16Q H356 120.0 . . ?
C25Q N21Q N22Q 108.0 . . ?
C25Q N21Q C26Q 129.0(9) . . ?
N22Q N21Q C26Q 122.8(9) . . ?
C23Q N22Q N21Q 108.0 . . ?
C23Q N22Q Cd7 115.9(6) . . ?
N21Q N22Q Cd7 135.7(6) . . ?
C12Q C23Q N22Q 122.8(9) . . ?
C12Q C23Q C24Q 129.2(9) . . ?
N22Q C23Q C24Q 108.0 . . ?
C23Q C24Q C25Q 108.0 . . ?
C23Q C24Q H357 126.0 . . ?
C25Q C24Q H357 126.0 . . ?
N21Q C25Q C24Q 108.0 . . ?
N21Q C25Q H358 126.0 . . ?
C24Q C25Q H358 126.0 . . ?
N21Q C26Q C51Q 111.5(9) . . ?
N21Q C26Q H359 109.3 . . ?
C51Q C26Q H359 109.3 . . ?
N21Q C26Q H360 109.3 . . ?
C51Q C26Q H360 109.3 . . ?
H359 C26Q H360 108.0 . . ?
C32Q N31Q C36Q 120.0 . . ?
C32Q N31Q Cd14 116.9(3) . . ?
C36Q N31Q Cd14 123.0(3) . . ?
C43Q C32Q N31Q 116.5(5) . . ?
C43Q C32Q C33Q 123.5(5) . . ?
N31Q C32Q C33Q 120.0 . . ?
C34Q C33Q C32Q 120.0 . . ?
C34Q C33Q H361 120.0 . . ?
C32Q C33Q H361 120.0 . . ?
C33Q C34Q C35Q 120.0 . . ?
C33Q C34Q H362 120.0 . . ?
C35Q C34Q H362 120.0 . . ?
C36Q C35Q C34Q 120.0 . . ?
C36Q C35Q H363 120.0 . . ?
C34Q C35Q H363 120.0 . . ?
C35Q C36Q N31Q 120.0 . . ?
C35Q C36Q H364 120.0 . . ?
N31Q C36Q H364 120.0 . . ?
C46Q N41Q C45Q 129.4(6) . . ?
C46Q N41Q N42Q 121.9(6) . . ?
C45Q N41Q N42Q 108.0 . . ?
C43Q N42Q N41Q 108.0 . . ?
C43Q N42Q Cd14 115.3(3) . . ?
N41Q N42Q Cd14 136.6(3) . . ?
C32Q C43Q C44Q 131.8(5) . . ?
C32Q C43Q N42Q 120.2(5) . . ?
C44Q C43Q N42Q 108.0 . . ?
C45Q C44Q C43Q 108.0 . . ?
C45Q C44Q H365 126.0 . . ?
C43Q C44Q H365 126.0 . . ?
N41Q C45Q C44Q 108.0 . . ?
N41Q C45Q H366 126.0 . . ?
C44Q C45Q H366 126.0 . . ?
N41Q C46Q C54Q 115.2(8) . . ?
N41Q C46Q H367 108.5 . . ?
C54Q C46Q H367 108.5 . . ?
N41Q C46Q H368 108.5 . . ?
C54Q C46Q H368 108.5 . . ?
H367 C46Q H368 107.5 . . ?
C52Q C51Q C56Q 120.0 . . ?
C52Q C51Q C26Q 123.7(6) . . ?
C56Q C51Q C26Q 116.2(6) . . ?
C51Q C52Q C53Q 120.0 . . ?
C51Q C52Q H369 120.0 . . ?
C53Q C52Q H369 120.0 . . ?
C54Q C53Q C52Q 120.0 . . ?
C54Q C53Q H370 120.0 . . ?
C52Q C53Q H370 120.0 . . ?
C55Q C54Q C53Q 120.0 . . ?
C55Q C54Q C46Q 120.3(5) . . ?
C53Q C54Q C46Q 119.7(5) . . ?
C54Q C55Q C56Q 120.0 . . ?
C54Q C55Q C64Q 120.0 . . ?
C56Q C55Q C64Q 120.0 . . ?
C55Q C56Q C61Q 120.0 . . ?
C55Q C56Q C51Q 120.0 . . ?
C61Q C56Q C51Q 120.0 . . ?
C56Q C61Q C62Q 120.0 . . ?
C56Q C61Q H371 120.0 . . ?
C62Q C61Q H371 120.0 . . ?
C63Q C62Q C61Q 120.0 . . ?
C63Q C62Q H372 120.0 . . ?
C61Q C62Q H372 120.0 . . ?
C62Q C63Q C64Q 120.0 . . ?
C62Q C63Q H373 120.0 . . ?
C64Q C63Q H373 120.0 . . ?
C63Q C64Q C55Q 120.0 . . ?
C63Q C64Q H374 120.0 . . ?
C55Q C64Q H374 120.0 . . ?
C12R N11R C16R 120.0 . . ?
C12R N11R Cd11 114.9(4) . . ?
C16R N11R Cd11 125.0(4) . . ?
C23R C12R C13R 119.8(7) . . ?
C23R C12R N11R 120.2(7) . . ?
C13R C12R N11R 120.0 . . ?
C12R C13R C14R 120.0 . . ?
C12R C13R H375 120.0 . . ?
C14R C13R H375 120.0 . . ?
C15R C14R C13R 120.0 . . ?
C15R C14R H376 120.0 . . ?
C13R C14R H376 120.0 . . ?
C16R C15R C14R 120.0 . . ?
C16R C15R H377 120.0 . . ?
C14R C15R H377 120.0 . . ?
C15R C16R N11R 120.0 . . ?
C15R C16R H378 120.0 . . ?
N11R C16R H378 120.0 . . ?
C26R N21R N22R 122.2(7) . . ?
C26R N21R C25R 129.6(7) . . ?
N22R N21R C25R 108.0 . . ?
C23R N22R N21R 108.0 . . ?
C23R N22R Cd11 116.6(4) . . ?
N21R N22R Cd11 135.3(4) . . ?
C12R C23R N22R 117.3(7) . . ?
C12R C23R C24R 134.6(7) . . ?
N22R C23R C24R 108.0 . . ?
C25R C24R C23R 108.0 . . ?
C25R C24R H379 126.0 . . ?
C23R C24R H379 126.0 . . ?
C24R C25R N21R 108.0 . . ?
C24R C25R H380 126.0 . . ?
N21R C25R H380 126.0 . . ?
N21R C26R C51R 115.6(8) . . ?
N21R C26R H381 108.4 . . ?
C51R C26R H381 108.4 . . ?
N21R C26R H382 108.4 . . ?
C51R C26R H382 108.4 . . ?
H381 C26R H382 107.4 . . ?
C32R N31R C36R 120.0 . . ?
C32R N31R Cd14 116.3(4) . . ?
C36R N31R Cd14 123.5(4) . . ?
C43R C32R C33R 123.3(7) . . ?
C43R C32R N31R 116.7(7) . . ?
C33R C32R N31R 120.0 . . ?
C32R C33R C34R 120.0 . . ?
C32R C33R H383 120.0 . . ?
C34R C33R H383 120.0 . . ?
C33R C34R C35R 120.0 . . ?
C33R C34R H384 120.0 . . ?
C35R C34R H384 120.0 . . ?
C36R C35R C34R 120.0 . . ?
C36R C35R H385 120.0 . . ?
C34R C35R H385 120.0 . . ?
C35R C36R N31R 120.0 . . ?
C35R C36R H386 120.0 . . ?
N31R C36R H386 120.0 . . ?
C46R N41R C45R 128.6(8) . . ?
C46R N41R N42R 122.7(8) . . ?
C45R N41R N42R 108.0 . . ?
C43R N42R N41R 108.0 . . ?
C43R N42R Cd14 114.3(5) . . ?
N41R N42R Cd14 137.7(5) . . ?
C32R C43R C44R 131.1(7) . . ?
C32R C43R N42R 120.8(7) . . ?
C44R C43R N42R 108.0 . . ?
C43R C44R C45R 108.0 . . ?
C43R C44R H387 126.0 . . ?
C45R C44R H387 126.0 . . ?
N41R C45R C44R 108.0 . . ?
N41R C45R H388 126.0 . . ?
C44R C45R H388 126.0 . . ?
N41R C46R C54R 115.3(8) . . ?
N41R C46R H389 108.4 . . ?
C54R C46R H389 108.4 . . ?
N41R C46R H390 108.4 . . ?
C54R C46R H390 108.4 . . ?
H389 C46R H390 107.5 . . ?
C52R C51R C56R 120.0 . . ?
C52R C51R C26R 122.3(5) . . ?
C56R C51R C26R 117.6(5) . . ?
C53R C52R C51R 120.0 . . ?
C53R C52R H391 120.0 . . ?
C51R C52R H391 120.0 . . ?
C52R C53R C54R 120.0 . . ?
C52R C53R H392 120.0 . . ?
C54R C53R H392 120.0 . . ?
C53R C54R C55R 120.0 . . ?
C53R C54R C46R 119.8(5) . . ?
C55R C54R C46R 120.2(5) . . ?
C64R C55R C54R 120.0 . . ?
C64R C55R C56R 120.0 . . ?
C54R C55R C56R 120.0 . . ?
C61R C56R C51R 120.0 . . ?
C61R C56R C55R 120.0 . . ?
C51R C56R C55R 120.0 . . ?
C56R C61R C62R 120.0 . . ?
C56R C61R H393 120.0 . . ?
C62R C61R H393 120.0 . . ?
C63R C62R C61R 120.0 . . ?
C63R C62R H394 120.0 . . ?
C61R C62R H394 120.0 . . ?
C62R C63R C64R 120.0 . . ?
C62R C63R H395 120.0 . . ?
C64R C63R H395 120.0 . . ?
C63R C64R C55R 120.0 . . ?
C63R C64R H396 120.0 . . ?
C55R C64R H396 120.0 . . ?
C12S N11S C16S 120.0 . . ?
C12S N11S Cd3 115.0(4) . . ?
C16S N11S Cd3 124.7(4) . . ?
C23S C12S N11S 118.1(6) . . ?
C23S C12S C13S 121.9(6) . . ?
N11S C12S C13S 120.0 . . ?
C14S C13S C12S 120.0 . . ?
C14S C13S H397 120.0 . . ?
C12S C13S H397 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H398 120.0 . . ?
C13S C14S H398 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H399 120.0 . . ?
C14S C15S H399 120.0 . . ?
C15S C16S N11S 120.0 . . ?
C15S C16S H400 120.0 . . ?
N11S C16S H400 120.0 . . ?
C26S N21S C25S 130.8(7) . . ?
C26S N21S N22S 121.0(7) . . ?
C25S N21S N22S 108.0 . . ?
C23S N22S N21S 108.0 . . ?
C23S N22S Cd3 116.4(4) . . ?
N21S N22S Cd3 135.1(4) . . ?
C12S C23S C24S 132.7(6) . . ?
C12S C23S N22S 119.3(6) . . ?
C24S C23S N22S 108.0 . . ?
C25S C24S C23S 108.0 . . ?
C25S C24S H401 126.0 . . ?
C23S C24S H401 126.0 . . ?
N21S C25S C24S 108.0 . . ?
N21S C25S H402 126.0 . . ?
C24S C25S H402 126.0 . . ?
N21S C26S C51S 120.0(9) . . ?
N21S C26S H403 107.3 . . ?
C51S C26S H403 107.3 . . ?
N21S C26S H404 107.3 . . ?
C51S C26S H404 107.3 . . ?
H403 C26S H404 106.9 . . ?
C32S N31S C36S 120.0 . . ?
C32S N31S Cd15 114.5(6) . . ?
C36S N31S Cd15 125.3(6) . . ?
C43S C32S N31S 120.3(11) . . ?
C43S C32S C33S 119.7(11) . . ?
N31S C32S C33S 120.0 . . ?
C34S C33S C32S 120.0 . . ?
C34S C33S H405 120.0 . . ?
C32S C33S H405 120.0 . . ?
C33S C34S C35S 120.0 . . ?
C33S C34S H406 120.0 . . ?
C35S C34S H406 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C36S C35S H407 120.0 . . ?
C34S C35S H407 120.0 . . ?
C35S C36S N31S 120.0 . . ?
C35S C36S H408 120.0 . . ?
N31S C36S H408 120.0 . . ?
C46S N41S N42S 120.4(12) . . ?
C46S N41S C45S 130.7(13) . . ?
N42S N41S C45S 108.0 . . ?
N41S N42S C43S 108.0 . . ?
N41S N42S Cd15 136.7(8) . . ?
C43S N42S Cd15 115.3(8) . . ?
C32S C43S C44S 133.3(12) . . ?
C32S C43S N42S 118.6(12) . . ?
C44S C43S N42S 108.0 . . ?
C43S C44S C45S 108.0 . . ?
C43S C44S H409 126.0 . . ?
C45S C44S H409 126.0 . . ?
C44S C45S N41S 108.0 . . ?
C44S C45S H410 126.0 . . ?
N41S C45S H410 126.0 . . ?
N41S C46S C54S 113.4(10) . . ?
N41S C46S H411 108.9 . . ?
C54S C46S H411 108.9 . . ?
N41S C46S H412 108.9 . . ?
C54S C46S H412 108.9 . . ?
H411 C46S H412 107.7 . . ?
C52S C51S C56S 120.0 . . ?
C52S C51S C26S 116.3(6) . . ?
C56S C51S C26S 123.7(6) . . ?
C51S C52S C53S 120.0 . . ?
C51S C52S H413 120.0 . . ?
C53S C52S H413 120.0 . . ?
C52S C53S C54S 120.0 . . ?
C52S C53S H414 120.0 . . ?
C54S C53S H414 120.0 . . ?
C55S C54S C53S 120.0 . . ?
C55S C54S C46S 115.0(7) . . ?
C53S C54S C46S 124.8(7) . . ?
C54S C55S C56S 120.0 . . ?
C54S C55S C64S 120.0 . . ?
C56S C55S C64S 120.0 . . ?
C55S C56S C61S 120.0 . . ?
C55S C56S C51S 120.0 . . ?
C61S C56S C51S 120.0 . . ?
C62S C61S C56S 120.0 . . ?
C62S C61S H415 120.0 . . ?
C56S C61S H415 120.0 . . ?
C61S C62S C63S 120.0 . . ?
C61S C62S H416 120.0 . . ?
C63S C62S H416 120.0 . . ?
C62S C63S C64S 120.0 . . ?
C62S C63S H417 120.0 . . ?
C64S C63S H417 120.0 . . ?
C63S C64S C55S 120.0 . . ?
C63S C64S H418 120.0 . . ?
C55S C64S H418 120.0 . . ?
C12T N11T C16T 120.0 . . ?
C12T N11T Cd6 115.8(4) . . ?
C16T N11T Cd6 124.2(4) . . ?
C23T C12T N11T 118.1(5) . . ?
C23T C12T C13T 121.8(5) . . ?
N11T C12T C13T 120.0 . . ?
C14T C13T C12T 120.0 . . ?
C14T C13T H419 120.0 . . ?
C12T C13T H419 120.0 . . ?
C15T C14T C13T 120.0 . . ?
C15T C14T H420 120.0 . . ?
C13T C14T H420 120.0 . . ?
C14T C15T C16T 120.0 . . ?
C14T C15T H421 120.0 . . ?
C16T C15T H421 120.0 . . ?
C15T C16T N11T 120.0 . . ?
C15T C16T H422 120.0 . . ?
N11T C16T H422 120.0 . . ?
C26T N21T N22T 123.6(7) . . ?
C26T N21T C25T 128.0(7) . . ?
N22T N21T C25T 108.0 . . ?
C23T N22T N21T 108.0 . . ?
C23T N22T Cd6 116.6(4) . . ?
N21T N22T Cd6 135.1(4) . . ?
C12T C23T N22T 118.7(6) . . ?
C12T C23T C24T 133.2(6) . . ?
N22T C23T C24T 108.0 . . ?
C25T C24T C23T 108.0 . . ?
C25T C24T H423 126.0 . . ?
C23T C24T H423 126.0 . . ?
C24T C25T N21T 108.0 . . ?
C24T C25T H424 126.0 . . ?
N21T C25T H424 126.0 . . ?
N21T C26T C51T 112.7(7) . . ?
N21T C26T H425 109.0 . . ?
C51T C26T H425 109.0 . . ?
N21T C26T H426 109.0 . . ?
C51T C26T H426 109.0 . . ?
H425 C26T H426 107.8 . . ?
C32T N31T C36T 120.0 . . ?
C32T N31T Cd15 115.6(4) . . ?
C36T N31T Cd15 124.2(4) . . ?
C43T C32T C33T 123.1(6) . . ?
C43T C32T N31T 116.8(6) . . ?
C33T C32T N31T 120.0 . . ?
C32T C33T C34T 120.0 . . ?
C32T C33T H427 120.0 . . ?
C34T C33T H427 120.0 . . ?
C33T C34T C35T 120.0 . . ?
C33T C34T H428 120.0 . . ?
C35T C34T H428 120.0 . . ?
C36T C35T C34T 120.0 . . ?
C36T C35T H429 120.0 . . ?
C34T C35T H429 120.0 . . ?
C35T C36T N31T 120.0 . . ?
C35T C36T H430 120.0 . . ?
N31T C36T H430 120.0 . . ?
C46T N41T N42T 122.6(7) . . ?
C46T N41T C45T 128.5(7) . . ?
N42T N41T C45T 108.0 . . ?
N41T N42T C43T 108.0 . . ?
N41T N42T Cd15 137.8(4) . . ?
C43T N42T Cd15 114.2(4) . . ?
C32T C43T C44T 130.7(6) . . ?
C32T C43T N42T 121.3(6) . . ?
C44T C43T N42T 108.0 . . ?
C43T C44T C45T 108.0 . . ?
C43T C44T H431 126.0 . . ?
C45T C44T H431 126.0 . . ?
C44T C45T N41T 108.0 . . ?
C44T C45T H432 126.0 . . ?
N41T C45T H432 126.0 . . ?
N41T C46T C54T 114.5(7) . . ?
N41T C46T H433 108.6 . . ?
C54T C46T H433 108.6 . . ?
N41T C46T H434 108.6 . . ?
C54T C46T H434 108.6 . . ?
H433 C46T H434 107.6 . . ?
C52T C51T C56T 120.0 . . ?
C52T C51T C26T 121.6(5) . . ?
C56T C51T C26T 118.4(5) . . ?
C53T C52T C51T 120.0 . . ?
C53T C52T H435 120.0 . . ?
C51T C52T H435 120.0 . . ?
C54T C53T C52T 120.0 . . ?
C54T C53T H436 120.0 . . ?
C52T C53T H436 120.0 . . ?
C53T C54T C55T 120.0 . . ?
C53T C54T C46T 121.2(4) . . ?
C55T C54T C46T 118.8(4) . . ?
C54T C55T C56T 120.0 . . ?
C54T C55T C64T 120.0 . . ?
C56T C55T C64T 120.0 . . ?
C55T C56T C61T 120.0 . . ?
C55T C56T C51T 120.0 . . ?
C61T C56T C51T 120.0 . . ?
C62T C61T C56T 120.0 . . ?
C62T C61T H437 120.0 . . ?
C56T C61T H437 120.0 . . ?
C61T C62T C63T 120.0 . . ?
C61T C62T H438 120.0 . . ?
C63T C62T H438 120.0 . . ?
C62T C63T C64T 120.0 . . ?
C62T C63T H439 120.0 . . ?
C64T C63T H439 120.0 . . ?
C63T C64T C55T 120.0 . . ?
C63T C64T H440 120.0 . . ?
C55T C64T H440 120.0 . . ?
C12U N11U C16U 120.0 . . ?
C12U N11U Cd8 113.4(5) . . ?
C16U N11U Cd8 126.5(5) . . ?
C23U C12U C13U 118.2(9) . . ?
C23U C12U N11U 120.8(9) . . ?
C13U C12U N11U 120.0 . . ?
C12U C13U C14U 120.0 . . ?
C12U C13U H441 120.0 . . ?
C14U C13U H441 120.0 . . ?
C15U C14U C13U 120.0 . . ?
C15U C14U H442 120.0 . . ?
C13U C14U H442 120.0 . . ?
C16U C15U C14U 120.0 . . ?
C16U C15U H443 120.0 . . ?
C14U C15U H443 120.0 . . ?
C15U C16U N11U 120.0 . . ?
C15U C16U H444 120.0 . . ?
N11U C16U H444 120.0 . . ?
N22U N21U C25U 108.0 . . ?
N22U N21U C26U 120.8(9) . . ?
C25U N21U C26U 131.1(9) . . ?
N21U N22U C23U 108.0 . . ?
N21U N22U Cd8 136.1(6) . . ?
C23U N22U Cd8 115.9(6) . . ?
C12U C23U C24U 134.1(9) . . ?
C12U C23U N22U 117.9(9) . . ?
C24U C23U N22U 108.0 . . ?
C23U C24U C25U 108.0 . . ?
C23U C24U H445 126.0 . . ?
C25U C24U H445 126.0 . . ?
C24U C25U N21U 108.0 . . ?
C24U C25U H446 126.0 . . ?
N21U C25U H446 126.0 . . ?
N21U C26U C51U 111.8(11) . . ?
N21U C26U H447 109.3 . . ?
C51U C26U H447 109.3 . . ?
N21U C26U H448 109.3 . . ?
C51U C26U H448 109.3 . . ?
H447 C26U H448 107.9 . . ?
C32U N31U C36U 120.0 . . ?
C32U N31U Cd15 115.4(4) . . ?
C36U N31U Cd15 124.3(4) . . ?
C43U C32U C33U 120.8(6) . . ?
C43U C32U N31U 119.2(6) . . ?
C33U C32U N31U 120.0 . . ?
C34U C33U C32U 120.0 . . ?
C34U C33U H449 120.0 . . ?
C32U C33U H449 120.0 . . ?
C33U C34U C35U 120.0 . . ?
C33U C34U H450 120.0 . . ?
C35U C34U H450 120.0 . . ?
C36U C35U C34U 120.0 . . ?
C36U C35U H451 120.0 . . ?
C34U C35U H451 120.0 . . ?
C35U C36U N31U 120.0 . . ?
C35U C36U H452 120.0 . . ?
N31U C36U H452 120.0 . . ?
C46U N41U C45U 128.7(7) . . ?
C46U N41U N42U 122.7(7) . . ?
C45U N41U N42U 108.0 . . ?
C43U N42U N41U 108.0 . . ?
C43U N42U Cd15 115.4(4) . . ?
N41U N42U Cd15 136.6(4) . . ?
C32U C43U N42U 118.1(6) . . ?
C32U C43U C44U 133.9(6) . . ?
N42U C43U C44U 108.0 . . ?
C43U C44U C45U 108.0 . . ?
C43U C44U H453 126.0 . . ?
C45U C44U H453 126.0 . . ?
C44U C45U N41U 108.0 . . ?
C44U C45U H454 126.0 . . ?
N41U C45U H454 126.0 . . ?
N41U C46U C54U 120.5(10) . . ?
N41U C46U H455 107.2 . . ?
C54U C46U H455 107.2 . . ?
N41U C46U H456 107.2 . . ?
C54U C46U H456 107.2 . . ?
H455 C46U H456 106.8 . . ?
C52U C51U C56U 120.0 . . ?
C52U C51U C26U 124.4(8) . . ?
C56U C51U C26U 115.5(8) . . ?
C51U C52U C53U 120.0 . . ?
C51U C52U H457 120.0 . . ?
C53U C52U H457 120.0 . . ?
C54U C53U C52U 120.0 . . ?
C54U C53U H458 120.0 . . ?
C52U C53U H458 120.0 . . ?
C53U C54U C55U 120.0 . . ?
C53U C54U C46U 118.0(6) . . ?
C55U C54U C46U 122.0(6) . . ?
C56U C55U C54U 120.0 . . ?
C56U C55U C64U 120.0 . . ?
C54U C55U C64U 120.0 . . ?
C55U C56U C61U 120.0 . . ?
C55U C56U C51U 120.0 . . ?
C61U C56U C51U 120.0 . . ?
C62U C61U C56U 120.0 . . ?
C62U C61U H459 120.0 . . ?
C56U C61U H459 120.0 . . ?
C61U C62U C63U 120.0 . . ?
C61U C62U H460 120.0 . . ?
C63U C62U H460 120.0 . . ?
C64U C63U C62U 120.0 . . ?
C64U C63U H461 120.0 . . ?
C62U C63U H461 120.0 . . ?
C63U C64U C55U 120.0 . . ?
C63U C64U H462 120.0 . . ?
C55U C64U H462 120.0 . . ?
C12V N11V C16V 120.0 . . ?
C12V N11V Cd2 116.4(3) . . ?
C16V N11V Cd2 123.1(3) . . ?
C23V C12V N11V 116.4(5) . . ?
C23V C12V C13V 123.6(5) . . ?
N11V C12V C13V 120.0 . . ?
C12V C13V C14V 120.0 . . ?
C12V C13V H463 120.0 . . ?
C14V C13V H463 120.0 . . ?
C15V C14V C13V 120.0 . . ?
C15V C14V H464 120.0 . . ?
C13V C14V H464 120.0 . . ?
C14V C15V C16V 120.0 . . ?
C14V C15V H465 120.0 . . ?
C16V C15V H465 120.0 . . ?
C15V C16V N11V 120.0 . . ?
C15V C16V H466 120.0 . . ?
N11V C16V H466 120.0 . . ?
C26V N21V N22V 124.0(6) . . ?
C26V N21V C25V 127.6(6) . . ?
N22V N21V C25V 108.0 . . ?
N21V N22V C23V 108.0 . . ?
N21V N22V Cd2 135.7(3) . . ?
C23V N22V Cd2 116.1(3) . . ?
C12V C23V C24V 131.9(5) . . ?
C12V C23V N22V 120.1(5) . . ?
C24V C23V N22V 108.0 . . ?
C23V C24V C25V 108.0 . . ?
C23V C24V H467 126.0 . . ?
C25V C24V H467 126.0 . . ?
N21V C25V C24V 108.0 . . ?
N21V C25V H468 126.0 . . ?
C24V C25V H468 126.0 . . ?
N21V C26V C51V 115.9(7) . . ?
N21V C26V H469 108.3 . . ?
C51V C26V H469 108.3 . . ?
N21V C26V H470 108.3 . . ?
C51V C26V H470 108.3 . . ?
H469 C26V H470 107.4 . . ?
C32V N31V C36V 120.0 . . ?
C32V N31V Cd16 114.8(6) . . ?
C36V N31V Cd16 125.0(6) . . ?
C43V C32V N31V 119.1(9) . . ?
C43V C32V C33V 120.8(9) . . ?
N31V C32V C33V 120.0 . . ?
C32V C33V C34V 120.0 . . ?
C32V C33V H471 120.0 . . ?
C34V C33V H471 120.0 . . ?
C35V C34V C33V 120.0 . . ?
C35V C34V H472 120.0 . . ?
C33V C34V H472 120.0 . . ?
C34V C35V C36V 120.0 . . ?
C34V C35V H473 120.0 . . ?
C36V C35V H473 120.0 . . ?
C35V C36V N31V 120.0 . . ?
C35V C36V H474 120.0 . . ?
N31V C36V H474 120.0 . . ?
C46V N41V N42V 120.1(9) . . ?
C46V N41V C45V 131.7(9) . . ?
N42V N41V C45V 108.0 . . ?
C43V N42V N41V 108.0 . . ?
C43V N42V Cd16 114.7(6) . . ?
N41V N42V Cd16 137.2(6) . . ?
C32V C43V N42V 120.4(9) . . ?
C32V C43V C44V 131.1(9) . . ?
N42V C43V C44V 108.0 . . ?
C45V C44V C43V 108.0 . . ?
C45V C44V H475 126.0 . . ?
C43V C44V H475 126.0 . . ?
C44V C45V N41V 108.0 . . ?
C44V C45V H476 126.0 . . ?
N41V C45V H476 126.0 . . ?
N41V C46V C54V 114.1(10) . . ?
N41V C46V H477 108.7 . . ?
C54V C46V H477 108.7 . . ?
N41V C46V H478 108.7 . . ?
C54V C46V H478 108.7 . . ?
H477 C46V H478 107.6 . . ?
C52V C51V C56V 120.0 . . ?
C52V C51V C26V 119.6(5) . . ?
C56V C51V C26V 120.2(5) . . ?
C53V C52V C51V 120.0 . . ?
C53V C52V H479 120.0 . . ?
C51V C52V H479 120.0 . . ?
C52V C53V C54V 120.0 . . ?
C52V C53V H480 120.0 . . ?
C54V C53V H480 120.0 . . ?
C55V C54V C53V 120.0 . . ?
C55V C54V C46V 118.1(7) . . ?
C53V C54V C46V 121.9(7) . . ?
C54V C55V C56V 120.0 . . ?
C54V C55V C64V 120.0 . . ?
C56V C55V C64V 120.0 . . ?
C55V C56V C61V 120.0 . . ?
C55V C56V C51V 120.0 . . ?
C61V C56V C51V 120.0 . . ?
C62V C61V C56V 120.0 . . ?
C62V C61V H481 120.0 . . ?
C56V C61V H481 120.0 . . ?
C61V C62V C63V 120.0 . . ?
C61V C62V H482 120.0 . . ?
C63V C62V H482 120.0 . . ?
C64V C63V C62V 120.0 . . ?
C64V C63V H483 120.0 . . ?
C62V C63V H483 120.0 . . ?
C63V C64V C55V 120.0 . . ?
C63V C64V H484 120.0 . . ?
C55V C64V H484 120.0 . . ?
C12W N11W C16W 120.0 . . ?
C12W N11W Cd9 116.6(5) . . ?
C16W N11W Cd9 123.4(5) . . ?
C23W C12W C13W 123.3(7) . . ?
C23W C12W N11W 116.6(7) . . ?
C13W C12W N11W 120.0 . . ?
C14W C13W C12W 120.0 . . ?
C14W C13W H485 120.0 . . ?
C12W C13W H485 120.0 . . ?
C15W C14W C13W 120.0 . . ?
C15W C14W H486 120.0 . . ?
C13W C14W H486 120.0 . . ?
C14W C15W C16W 120.0 . . ?
C14W C15W H487 120.0 . . ?
C16W C15W H487 120.0 . . ?
C15W C16W N11W 120.0 . . ?
C15W C16W H488 120.0 . . ?
N11W C16W H488 120.0 . . ?
C26W N21W N22W 120.4(7) . . ?
C26W N21W C25W 131.6(7) . . ?
N22W N21W C25W 108.0 . . ?
C23W N22W N21W 108.0 . . ?
C23W N22W Cd9 115.9(4) . . ?
N21W N22W Cd9 135.8(4) . . ?
C12W C23W N22W 120.9(7) . . ?
C12W C23W C24W 130.9(7) . . ?
N22W C23W C24W 108.0 . . ?
C23W C24W C25W 108.0 . . ?
C23W C24W H489 126.0 . . ?
C25W C24W H489 126.0 . . ?
C24W C25W N21W 108.0 . . ?
C24W C25W H490 126.0 . . ?
N21W C25W H490 126.0 . . ?
N21W C26W C51W 113.5(7) . . ?
N21W C26W H491 108.9 . . ?
C51W C26W H491 108.9 . . ?
N21W C26W H492 108.9 . . ?
C51W C26W H492 108.9 . . ?
H491 C26W H492 107.7 . . ?
C32W N31W C36W 120.0 . . ?
C32W N31W Cd16 114.8(4) . . ?
C36W N31W Cd16 125.1(4) . . ?
C43W C32W N31W 119.9(6) . . ?
C43W C32W C33W 120.1(6) . . ?
N31W C32W C33W 120.0 . . ?
C32W C33W C34W 120.0 . . ?
C32W C33W H493 120.0 . . ?
C34W C33W H493 120.0 . . ?
C35W C34W C33W 120.0 . . ?
C35W C34W H494 120.0 . . ?
C33W C34W H494 120.0 . . ?
C36W C35W C34W 120.0 . . ?
C36W C35W H495 120.0 . . ?
C34W C35W H495 120.0 . . ?
C35W C36W N31W 120.0 . . ?
C35W C36W H496 120.0 . . ?
N31W C36W H496 120.0 . . ?
C46W N41W C45W 128.9(7) . . ?
C46W N41W N42W 122.4(7) . . ?
C45W N41W N42W 108.0 . . ?
C43W N42W N41W 108.0 . . ?
C43W N42W Cd16 113.8(4) . . ?
N41W N42W Cd16 138.2(4) . . ?
C32W C43W N42W 119.6(6) . . ?
C32W C43W C44W 132.3(6) . . ?
N42W C43W C44W 108.0 . . ?
C45W C44W C43W 108.0 . . ?
C45W C44W H497 126.0 . . ?
C43W C44W H497 126.0 . . ?
N41W C45W C44W 108.0 . . ?
N41W C45W H498 126.0 . . ?
C44W C45W H498 126.0 . . ?
N41W C46W C54W 115.4(8) . . ?
N41W C46W H499 108.4 . . ?
C54W C46W H499 108.4 . . ?
N41W C46W H500 108.4 . . ?
C54W C46W H500 108.4 . . ?
H499 C46W H500 107.5 . . ?
C52W C51W C56W 120.0 . . ?
C52W C51W C26W 122.4(4) . . ?
C56W C51W C26W 117.5(4) . . ?
C53W C52W C51W 120.0 . . ?
C53W C52W H501 120.0 . . ?
C51W C52W H501 120.0 . . ?
C54W C53W C52W 120.0 . . ?
C54W C53W H502 120.0 . . ?
C52W C53W H502 120.0 . . ?
C55W C54W C53W 120.0 . . ?
C55W C54W C46W 119.3(5) . . ?
C53W C54W C46W 120.6(5) . . ?
C54W C55W C56W 120.0 . . ?
C54W C55W C64W 120.0 . . ?
C56W C55W C64W 120.0 . . ?
C61W C56W C55W 120.0 . . ?
C61W C56W C51W 120.0 . . ?
C55W C56W C51W 120.0 . . ?
C56W C61W C62W 120.0 . . ?
C56W C61W H503 120.0 . . ?
C62W C61W H503 120.0 . . ?
C63W C62W C61W 120.0 . . ?
C63W C62W H504 120.0 . . ?
C61W C62W H504 120.0 . . ?
C62W C63W C64W 120.0 . . ?
C62W C63W H505 120.0 . . ?
C64W C63W H505 120.0 . . ?
C63W C64W C55W 120.0 . . ?
C63W C64W H506 120.0 . . ?
C55W C64W H506 120.0 . . ?
C12X N11X C16X 120.0 . . ?
C12X N11X Cd12 115.9(4) . . ?
C16X N11X Cd12 123.8(4) . . ?
C23X C12X C13X 123.1(7) . . ?
C23X C12X N11X 116.9(7) . . ?
C13X C12X N11X 120.0 . . ?
C12X C13X C14X 120.0 . . ?
C12X C13X H507 120.0 . . ?
C14X C13X H507 120.0 . . ?
C13X C14X C15X 120.0 . . ?
C13X C14X H508 120.0 . . ?
C15X C14X H508 120.0 . . ?
C16X C15X C14X 120.0 . . ?
C16X C15X H509 120.0 . . ?
C14X C15X H509 120.0 . . ?
C15X C16X N11X 120.0 . . ?
C15X C16X H510 120.0 . . ?
N11X C16X H510 120.0 . . ?
C26X N21X N22X 120.7(7) . . ?
C26X N21X C25X 130.8(7) . . ?
N22X N21X C25X 108.0 . . ?
N21X N22X C23X 108.0 . . ?
N21X N22X Cd12 136.5(4) . . ?
C23X N22X Cd12 115.4(4) . . ?
C12X C23X C24X 130.4(7) . . ?
C12X C23X N22X 121.4(7) . . ?
C24X C23X N22X 108.0 . . ?
C23X C24X C25X 108.0 . . ?
C23X C24X H511 126.0 . . ?
C25X C24X H511 126.0 . . ?
N21X C25X C24X 108.0 . . ?
N21X C25X H512 126.0 . . ?
C24X C25X H512 126.0 . . ?
N21X C26X C51X 116.1(8) . . ?
N21X C26X H513 108.3 . . ?
C51X C26X H513 108.3 . . ?
N21X C26X H514 108.3 . . ?
C51X C26X H514 108.3 . . ?
H513 C26X H514 107.4 . . ?
C32X N31X C36X 120.0 . . ?
C32X N31X Cd16 115.9(4) . . ?
C36X N31X Cd16 123.9(4) . . ?
N31X C32X C33X 120.0 . . ?
N31X C32X C43X 116.5(6) . . ?
C33X C32X C43X 123.5(6) . . ?
C34X C33X C32X 120.0 . . ?
C34X C33X H515 120.0 . . ?
C32X C33X H515 120.0 . . ?
C33X C34X C35X 120.0 . . ?
C33X C34X H516 120.0 . . ?
C35X C34X H516 120.0 . . ?
C36X C35X C34X 120.0 . . ?
C36X C35X H517 120.0 . . ?
C34X C35X H517 120.0 . . ?
C35X C36X N31X 120.0 . . ?
C35X C36X H518 120.0 . . ?
N31X C36X H518 120.0 . . ?
C46X N41X N42X 122.2(7) . . ?
C46X N41X C45X 129.4(7) . . ?
N42X N41X C45X 108.0 . . ?
N41X N42X C43X 108.0 . . ?
N41X N42X Cd16 137.6(4) . . ?
C43X N42X Cd16 114.4(4) . . ?
C32X C43X C44X 131.6(6) . . ?
C32X C43X N42X 120.4(6) . . ?
C44X C43X N42X 108.0 . . ?
C45X C44X C43X 108.0 . . ?
C45X C44X H519 126.0 . . ?
C43X C44X H519 126.0 . . ?
C44X C45X N41X 108.0 . . ?
C44X C45X H520 126.0 . . ?
N41X C45X H520 126.0 . . ?
N41X C46X C54X 113.5(8) . . ?
N41X C46X H521 108.9 . . ?
C54X C46X H521 108.9 . . ?
N41X C46X H522 108.9 . . ?
C54X C46X H522 108.9 . . ?
H521 C46X H522 107.7 . . ?
C52X C51X C56X 120.0 . . ?
C52X C51X C26X 119.2(5) . . ?
C56X C51X C26X 120.8(5) . . ?
C53X C52X C51X 120.0 . . ?
C53X C52X H523 120.0 . . ?
C51X C52X H523 120.0 . . ?
C52X C53X C54X 120.0 . . ?
C52X C53X H524 120.0 . . ?
C54X C53X H524 120.0 . . ?
C55X C54X C53X 120.0 . . ?
C55X C54X C46X 118.1(5) . . ?
C53X C54X C46X 121.9(5) . . ?
C56X C55X C54X 120.0 . . ?
C56X C55X C64X 120.0 . . ?
C54X C55X C64X 120.0 . . ?
C55X C56X C61X 120.0 . . ?
C55X C56X C51X 120.0 . . ?
C61X C56X C51X 120.0 . . ?
C62X C61X C56X 120.0 . . ?
C62X C61X H525 120.0 . . ?
C56X C61X H525 120.0 . . ?
C63X C62X C61X 120.0 . . ?
C63X C62X H526 120.0 . . ?
C61X C62X H526 120.0 . . ?
C64X C63X C62X 120.0 . . ?
C64X C63X H527 120.0 . . ?
C62X C63X H527 120.0 . . ?
C63X C64X C55X 120.0 . . ?
C63X C64X H528 120.0 . . ?
C55X C64X H528 120.0 . . ?
F12 B11 F13 109.7(13) . . ?
F12 B11 F15 112.1(13) . . ?
F13 B11 F15 108.8(13) . . ?
F12 B11 F14 110.1(13) . . ?
F13 B11 F14 106.4(13) . . ?
F15 B11 F14 109.5(13) . . ?
F25 B21 F22 113.2(12) . . ?
F25 B21 F23 114.3(12) . . ?
F22 B21 F23 105.9(11) . . ?
F25 B21 F24 113.9(12) . . ?
F22 B21 F24 107.4(11) . . ?
F23 B21 F24 101.1(10) . . ?
F32 B31 F35 109.6(12) . . ?
F32 B31 F34 110.2(12) . . ?
F35 B31 F34 111.4(12) . . ?
F32 B31 F33 110.7(11) . . ?
F35 B31 F33 107.9(11) . . ?
F34 B31 F33 106.9(11) . . ?
F42 B41 F44 109.8(14) . . ?
F42 B41 F43 109.2(14) . . ?
F44 B41 F43 106.6(14) . . ?
F42 B41 F45 109.0(14) . . ?
F44 B41 F45 112.7(15) . . ?
F43 B41 F45 109.6(14) . . ?
F53 B51 F54 111.4(10) . . ?
F53 B51 F52 111.3(10) . . ?
F54 B51 F52 108.0(9) . . ?
F53 B51 F55 109.2(9) . . ?
F54 B51 F55 108.4(9) . . ?
F52 B51 F55 108.6(9) . . ?
F62 B61 F65 113.7(15) . . ?
F62 B61 F64 112.5(15) . . ?
F65 B61 F64 105.9(14) . . ?
F62 B61 F63 112.4(15) . . ?
F65 B61 F63 107.6(14) . . ?
F64 B61 F63 104.1(14) . . ?
F74 B71 F75 110.9(14) . . ?
F74 B71 F73 114.3(15) . . ?
F75 B71 F73 105.4(14) . . ?
F74 B71 F72 111.7(14) . . ?
F75 B71 F72 108.5(14) . . ?
F73 B71 F72 105.6(13) . . ?
F85 B81 F83 112.4(15) . . ?
F85 B81 F84 115.3(15) . . ?
F83 B81 F84 110.9(14) . . ?
F85 B81 F82 107.8(14) . . ?
F83 B81 F82 101.5(13) . . ?
F84 B81 F82 107.8(14) . . ?
F94 B91 F95 115.7(16) . . ?
F94 B91 F92 110.9(15) . . ?
F95 B91 F92 107.6(14) . . ?
F94 B91 F93 112.9(15) . . ?
F95 B91 F93 104.1(14) . . ?
F92 B91 F93 105.0(14) . . ?
F102 B101 F103 111.9(14) . . ?
F102 B101 F105 110.5(14) . . ?
F103 B101 F105 107.6(13) . . ?
F102 B101 F104 109.5(13) . . ?
F103 B101 F104 110.3(14) . . ?
F105 B101 F104 106.8(13) . . ?
F115 B111 F112 107.4(13) . . ?
F115 B111 F114 107.1(13) . . ?
F112 B111 F114 110.7(13) . . ?
F115 B111 F113 112.2(13) . . ?
F112 B111 F113 112.7(13) . . ?
F114 B111 F113 106.7(12) . . ?
F125 B121 F122 118.4(14) . . ?
F125 B121 F123 108.0(12) . . ?
F122 B121 F123 105.9(12) . . ?
F125 B121 F124 105.0(12) . . ?
F122 B121 F124 105.4(12) . . ?
F123 B121 F124 114.4(13) . . ?
F133 B131 F134 114.4(14) . . ?
F133 B131 F135 108.7(14) . . ?
F134 B131 F135 106.9(13) . . ?
F133 B131 F132 111.8(14) . . ?
F134 B131 F132 108.4(13) . . ?
F135 B131 F132 106.3(13) . . ?
F143 B141 F142 112.6(15) . . ?
F143 B141 F144 109.5(14) . . ?
F142 B141 F144 109.9(14) . . ?
F143 B141 F145 110.6(14) . . ?
F142 B141 F145 105.9(14) . . ?
F144 B141 F145 108.2(14) . . ?
F152 B151 F154 111.4(14) . . ?
F152 B151 F153 111.8(15) . . ?
F154 B151 F153 111.2(14) . . ?
F152 B151 F155 108.2(14) . . ?
F154 B151 F155 108.9(14) . . ?
F153 B151 F155 105.1(14) . . ?
F164 B161 F162 113.4(15) . . ?
F164 B161 F163 115.0(15) . . ?
F162 B161 F163 106.8(14) . . ?
F164 B161 F165 108.9(14) . . ?
F162 B161 F165 106.4(14) . . ?
F163 B161 F165 105.7(13) . . ?
F175 B171 F172 115.2(16) . . ?
F175 B171 F174 107.5(15) . . ?
F172 B171 F174 110.0(15) . . ?
F175 B171 F173 110.4(15) . . ?
F172 B171 F173 106.4(14) . . ?
F174 B171 F173 107.0(14) . . ?
F184 B181 F185 111.7(14) . . ?
F184 B181 F182 111.6(14) . . ?
F185 B181 F182 109.4(14) . . ?
F184 B181 F183 110.7(14) . . ?
F185 B181 F183 107.9(14) . . ?
F182 B181 F183 105.3(13) . . ?
F195 B191 F193 116.2(16) . . ?
F195 B191 F194 109.8(15) . . ?
F193 B191 F194 108.7(15) . . ?
F195 B191 F192 107.0(15) . . ?
F193 B191 F192 109.1(15) . . ?
F194 B191 F192 105.6(14) . . ?
F204 B201 F202 114.2(15) . . ?
F204 B201 F205 111.7(15) . . ?
F202 B201 F205 107.8(14) . . ?
F204 B201 F203 108.5(14) . . ?
F202 B201 F203 108.0(14) . . ?
F205 B201 F203 106.3(14) . . ?
F212 B211 F215 110.6(14) . . ?
F212 B211 F213 111.6(14) . . ?
F215 B211 F213 108.5(14) . . ?
F212 B211 F214 108.2(14) . . ?
F215 B211 F214 110.3(14) . . ?
F213 B211 F214 107.7(13) . . ?
F223 B221 F225 111.0(15) . . ?
F223 B221 F224 108.1(15) . . ?
F225 B221 F224 111.8(15) . . ?
F223 B221 F222 110.2(15) . . ?
F225 B221 F222 109.0(14) . . ?
F224 B221 F222 106.6(14) . . ?
C12Z C11Z H529 109.5 . . ?
C12Z C11Z H530 109.5 . . ?
H529 C11Z H530 109.5 . . ?
C12Z C11Z H531 109.5 . . ?
H529 C11Z H531 109.5 . . ?
H530 C11Z H531 109.5 . . ?
N13Z C12Z C11Z 172.7(12) . . ?
C22Z C21Z H532 109.5 . . ?
C22Z C21Z H533 109.5 . . ?
H532 C21Z H533 109.5 . . ?
C22Z C21Z H534 109.5 . . ?
H532 C21Z H534 109.5 . . ?
H533 C21Z H534 109.5 . . ?
N23Z C22Z C21Z 176.1(15) . . ?
C32Z C31Z H535 109.5 . . ?
C32Z C31Z H536 109.5 . . ?
H535 C31Z H536 109.5 . . ?
C32Z C31Z H537 109.5 . . ?
H535 C31Z H537 109.5 . . ?
H536 C31Z H537 109.5 . . ?
N33Z C32Z C31Z 175(2) . . ?
C42Z C41Z H538 109.5 . . ?
C42Z C41Z H539 109.5 . . ?
H538 C41Z H539 109.5 . . ?
C42Z C41Z H540 109.5 . . ?
H538 C41Z H540 109.5 . . ?
H539 C41Z H540 109.5 . . ?
N43Z C42Z C41Z 179.2(19) . . ?
C52Z C51Z H541 109.5 . . ?
C52Z C51Z H542 109.5 . . ?
H541 C51Z H542 109.5 . . ?
C52Z C51Z H543 109.5 . . ?
H541 C51Z H543 109.5 . . ?
H542 C51Z H543 109.5 . . ?
N53Z C52Z C51Z 178.8(17) . . ?
C62Z C61Z H544 109.5 . . ?
C62Z C61Z H545 109.5 . . ?
H544 C61Z H545 109.5 . . ?
C62Z C61Z H546 109.5 . . ?
H544 C61Z H546 109.5 . . ?
H545 C61Z H546 109.5 . . ?
N63Z C62Z C61Z 177.2(15) . . ?
C72Z C71Z H547 109.5 . . ?
C72Z C71Z H548 109.5 . . ?
H547 C71Z H548 109.5 . . ?
C72Z C71Z H549 109.5 . . ?
H547 C71Z H549 109.5 . . ?
H548 C71Z H549 109.5 . . ?
N73Z C72Z C71Z 172(2) . . ?
C82Z C81Z H550 109.5 . . ?
C82Z C81Z H551 109.5 . . ?
H550 C81Z H551 109.5 . . ?
C82Z C81Z H552 109.5 . . ?
H550 C81Z H552 109.5 . . ?
H551 C81Z H552 109.5 . . ?
N83Z C82Z C81Z 176(3) . . ?
C92Z C91Z H553 109.5 . . ?
C92Z C91Z H554 109.5 . . ?
H553 C91Z H554 109.5 . . ?
C92Z C91Z H555 109.5 . . ?
H553 C91Z H555 109.5 . . ?
H554 C91Z H555 109.5 . . ?
N93Z C92Z C91Z 177(2) . . ?
C12Y C11Y H556 109.5 . . ?
C12Y C11Y H557 109.5 . . ?
H556 C11Y H557 109.5 . . ?
C12Y C11Y H558 109.5 . . ?
H556 C11Y H558 109.5 . . ?
H557 C11Y H558 109.5 . . ?
N13Y C12Y C11Y 164(3) . . ?
C22Y C21Y H559 109.5 . . ?
C22Y C21Y H560 109.5 . . ?
H559 C21Y H560 109.5 . . ?
C22Y C21Y H561 109.5 . . ?
H559 C21Y H561 109.5 . . ?
H560 C21Y H561 109.5 . . ?
N23Y C22Y C21Y 169(3) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22M Cd1 N11A C12A -107.7(3) . . . . ?
N11C Cd1 N11A C12A 34.0(9) . . . . ?
N22C Cd1 N11A C12A 90.8(3) . . . . ?
N11M Cd1 N11A C12A -179.3(3) . . . . ?
N22A Cd1 N11A C12A -7.4(3) . . . . ?
N22M Cd1 N11A C16A 72.9(3) . . . . ?
N11C Cd1 N11A C16A -145.4(7) . . . . ?
N22C Cd1 N11A C16A -88.7(3) . . . . ?
N11M Cd1 N11A C16A 1.3(3) . . . . ?
N22A Cd1 N11A C16A 173.2(4) . . . . ?
C16A N11A C12A C23A -174.5(6) . . . . ?
Cd1 N11A C12A C23A 6.0(5) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Cd1 N11A C12A C13A -179.4(4) . . . . ?
C23A C12A C13A C14A 174.2(6) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Cd1 N11A C16A C15A 179.4(4) . . . . ?
C26A N21A N22A C23A 179.6(7) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Cd1 5.3(8) . . . . ?
C25A N21A N22A Cd1 -174.3(5) . . . . ?
N11A Cd1 N22A N21A -178.2(5) . . . . ?
N22M Cd1 N22A N21A -84.5(5) . . . . ?
N11C Cd1 N22A N21A 11.2(5) . . . . ?
N22C Cd1 N22A N21A 83.1(5) . . . . ?
N11M Cd1 N22A N21A -143.8(7) . . . . ?
N11A Cd1 N22A C23A 7.7(3) . . . . ?
N22M Cd1 N22A C23A 101.4(3) . . . . ?
N11C Cd1 N22A C23A -163.0(3) . . . . ?
N22C Cd1 N22A C23A -91.0(3) . . . . ?
N11M Cd1 N22A C23A 42.1(8) . . . . ?
N11A C12A C23A C24A 176.7(4) . . . . ?
C13A C12A C23A C24A 2.3(8) . . . . ?
N11A C12A C23A N22A 1.7(7) . . . . ?
C13A C12A C23A N22A -172.7(4) . . . . ?
N21A N22A C23A C12A 176.1(6) . . . . ?
Cd1 N22A C23A C12A -7.9(6) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Cd1 N22A C23A C24A 176.0(4) . . . . ?
C12A C23A C24A C25A -175.4(7) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A -179.5(8) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
N22A N21A C26A C51A -88.4(8) . . . . ?
C25A N21A C26A C51A 91.0(8) . . . . ?
N11B Cd2 N31A C32A 61.5(10) . . . . ?
N22V Cd2 N31A C32A -163.9(3) . . . . ?
N42A Cd2 N31A C32A -5.1(3) . . . . ?
N11V Cd2 N31A C32A -93.0(3) . . . . ?
N22B Cd2 N31A C32A 93.0(3) . . . . ?
N11B Cd2 N31A C36A -119.1(9) . . . . ?
N22V Cd2 N31A C36A 15.6(3) . . . . ?
N42A Cd2 N31A C36A 174.4(3) . . . . ?
N11V Cd2 N31A C36A 86.5(3) . . . . ?
N22B Cd2 N31A C36A -87.5(3) . . . . ?
C36A N31A C32A C43A -175.8(6) . . . . ?
Cd2 N31A C32A C43A 3.6(5) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Cd2 N31A C32A C33A 179.5(4) . . . . ?
C43A C32A C33A C34A 175.6(6) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Cd2 N31A C36A C35A -179.5(4) . . . . ?
C46A N41A N42A C43A -176.1(7) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A Cd2 8.7(8) . . . . ?
C45A N41A N42A Cd2 -175.1(6) . . . . ?
N31A Cd2 N42A C43A 5.7(3) . . . . ?
N11B Cd2 N42A C43A -161.6(3) . . . . ?
N22V Cd2 N42A C43A 65.8(6) . . . . ?
N11V Cd2 N42A C43A 103.6(3) . . . . ?
N22B Cd2 N42A C43A -88.5(3) . . . . ?
N31A Cd2 N42A N41A -179.3(5) . . . . ?
N11B Cd2 N42A N41A 13.4(5) . . . . ?
N22V Cd2 N42A N41A -119.3(5) . . . . ?
N11V Cd2 N42A N41A -81.5(5) . . . . ?
N22B Cd2 N42A N41A 86.5(5) . . . . ?
N31A C32A C43A N42A 2.0(7) . . . . ?
C33A C32A C43A N42A -173.7(4) . . . . ?
N31A C32A C43A C44A 178.4(4) . . . . ?
C33A C32A C43A C44A 2.7(8) . . . . ?
N41A N42A C43A C32A 177.1(6) . . . . ?
Cd2 N42A C43A C32A -6.4(6) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Cd2 N42A C43A C44A 176.5(4) . . . . ?
C32A C43A C44A C45A -176.7(7) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C46A N41A C45A C44A 175.8(8) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C45A N41A C46A C54A 97.5(8) . . . . ?
N42A N41A C46A C54A -87.3(8) . . . . ?
N21A C26A C51A C52A -3.3(9) . . . . ?
N21A C26A C51A C56A 172.7(5) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A 176.0(5) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A C46A -179.5(5) . . . . ?
N41A C46A C54A C53A -13.2(8) . . . . ?
N41A C46A C54A C55A 167.3(5) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C46A C54A C55A C56A 179.5(5) . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C46A C54A C55A C64A -0.5(5) . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A -176.0(5) . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C26A C51A C56A C61A 4.0(5) . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
N31A Cd2 N11B C12B 29.4(10) . . . . ?
N22V Cd2 N11B C12B -105.4(3) . . . . ?
N42A Cd2 N11B C12B 92.5(3) . . . . ?
N11V Cd2 N11B C12B -176.0(3) . . . . ?
N22B Cd2 N11B C12B -3.8(3) . . . . ?
N31A Cd2 N11B C16B -153.8(8) . . . . ?
N22V Cd2 N11B C16B 71.4(3) . . . . ?
N42A Cd2 N11B C16B -90.7(3) . . . . ?
N11V Cd2 N11B C16B 0.8(3) . . . . ?
N22B Cd2 N11B C16B 173.0(3) . . . . ?
C16B N11B C12B C23B -177.2(6) . . . . ?
Cd2 N11B C12B C23B -0.3(5) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Cd2 N11B C12B C13B 176.9(3) . . . . ?
C23B C12B C13B C14B 177.0(6) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Cd2 N11B C16B C15B -176.8(4) . . . . ?
C26B N21B N22B C23B 179.0(8) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Cd2 3.2(9) . . . . ?
C25B N21B N22B Cd2 -175.9(6) . . . . ?
N31A Cd2 N22B C23B -165.5(3) . . . . ?
N11B Cd2 N22B C23B 7.0(3) . . . . ?
N22V Cd2 N22B C23B 97.2(3) . . . . ?
N42A Cd2 N22B C23B -93.4(3) . . . . ?
N11V Cd2 N22B C23B 36.6(8) . . . . ?
N31A Cd2 N22B N21B 10.2(5) . . . . ?
N11B Cd2 N22B N21B -177.2(6) . . . . ?
N22V Cd2 N22B N21B -87.0(5) . . . . ?
N42A Cd2 N22B N21B 82.4(5) . . . . ?
N11V Cd2 N22B N21B -147.6(7) . . . . ?
N11B C12B C23B N22B 7.8(7) . . . . ?
C13B C12B C23B N22B -169.4(4) . . . . ?
N11B C12B C23B C24B 178.1(4) . . . . ?
C13B C12B C23B C24B 0.9(8) . . . . ?
N21B N22B C23B C12B 172.2(7) . . . . ?
Cd2 N22B C23B C12B -10.6(6) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Cd2 N22B C23B C24B 177.2(4) . . . . ?
C12B C23B C24B C25B -171.3(7) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C26B N21B C25B C24B -178.9(8) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C25B N21B C26B C51B 91.8(9) . . . . ?
N22B N21B C26B C51B -87.0(9) . . . . ?
N31C Cd3 N31B C32B 70.7(11) . . . . ?
N22S Cd3 N31B C32B -162.9(3) . . . . ?
N42B Cd3 N31B C32B -5.0(3) . . . . ?
N11S Cd3 N31B C32B -91.8(4) . . . . ?
N42C Cd3 N31B C32B 93.4(4) . . . . ?
N31C Cd3 N31B C36B -109.1(10) . . . . ?
N22S Cd3 N31B C36B 17.3(4) . . . . ?
N42B Cd3 N31B C36B 175.1(4) . . . . ?
N11S Cd3 N31B C36B 88.4(4) . . . . ?
N42C Cd3 N31B C36B -86.5(4) . . . . ?
C36B N31B C32B C43B -175.2(6) . . . . ?
Cd3 N31B C32B C43B 5.0(6) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Cd3 N31B C32B C33B -179.8(4) . . . . ?
C43B C32B C33B C34B 175.0(6) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Cd3 N31B C36B C35B 179.8(4) . . . . ?
C46B N41B N42B C43B -175.9(7) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B Cd3 7.2(8) . . . . ?
C45B N41B N42B Cd3 -176.9(5) . . . . ?
N31C Cd3 N42B N41B 14.0(5) . . . . ?
N31B Cd3 N42B N41B -178.7(5) . . . . ?
N22S Cd3 N42B N41B -118.3(6) . . . . ?
N11S Cd3 N42B N41B -81.6(5) . . . . ?
N42C Cd3 N42B N41B 87.6(5) . . . . ?
N31C Cd3 N42B C43B -162.8(3) . . . . ?
N31B Cd3 N42B C43B 4.5(3) . . . . ?
N22S Cd3 N42B C43B 65.0(6) . . . . ?
N11S Cd3 N42B C43B 101.6(3) . . . . ?
N42C Cd3 N42B C43B -89.1(3) . . . . ?
C33B C32B C43B C44B 2.2(8) . . . . ?
N31B C32B C43B C44B 177.3(4) . . . . ?
C33B C32B C43B N42B -175.8(4) . . . . ?
N31B C32B C43B N42B -0.7(7) . . . . ?
N41B N42B C43B C32B 178.5(6) . . . . ?
Cd3 N42B C43B C32B -3.8(6) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Cd3 N42B C43B C44B 177.7(4) . . . . ?
C32B C43B C44B C45B -178.2(8) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C46B N41B C45B C44B 175.5(8) . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
N42B N41B C46B C54B -89.7(8) . . . . ?
C45B N41B C46B C54B 95.3(8) . . . . ?
N21B C26B C51B C52B -4.0(11) . . . . ?
N21B C26B C51B C56B 172.4(6) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B 176.4(6) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C46B -177.5(6) . . . . ?
N41B C46B C54B C53B -15.6(9) . . . . ?
N41B C46B C54B C55B 166.9(5) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C46B C54B C55B C56B 177.5(6) . . . . ?
C53B C54B C55B C64B 180.0 . . . . ?
C46B C54B C55B C64B -2.5(6) . . . . ?
C54B C55B C56B C61B 180.0 . . . . ?
C64B C55B C56B C61B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C64B C55B C56B C51B 180.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B -176.4(6) . . . . ?
C52B C51B C56B C61B 180.0 . . . . ?
C26B C51B C56B C61B 3.6(6) . . . . ?
C55B C56B C61B C62B 0.0 . . . . ?
C51B C56B C61B C62B 180.0 . . . . ?
C56B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C55B 0.0 . . . . ?
C56B C55B C64B C63B 0.0 . . . . ?
C54B C55B C64B C63B 180.0 . . . . ?
N11A Cd1 N11C C12C 56.6(8) . . . . ?
N22M Cd1 N11C C12C -161.5(3) . . . . ?
N22C Cd1 N11C C12C -3.5(2) . . . . ?
N11M Cd1 N11C C12C -90.2(3) . . . . ?
N22A Cd1 N11C C12C 95.9(3) . . . . ?
N11A Cd1 N11C C16C -128.9(7) . . . . ?
N22M Cd1 N11C C16C 13.1(3) . . . . ?
N22C Cd1 N11C C16C 171.1(3) . . . . ?
N11M Cd1 N11C C16C 84.4(3) . . . . ?
N22A Cd1 N11C C16C -89.6(3) . . . . ?
C16C N11C C12C C23C -177.0(5) . . . . ?
Cd1 N11C C12C C23C -2.2(5) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Cd1 N11C C12C C13C 174.8(3) . . . . ?
C23C C12C C13C C14C 176.9(5) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Cd1 N11C C16C C15C -174.4(3) . . . . ?
C26C N21C N22C C23C -174.9(7) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Cd1 14.7(8) . . . . ?
C25C N21C N22C Cd1 -170.3(5) . . . . ?
N11A Cd1 N22C N21C 10.7(4) . . . . ?
N22M Cd1 N22C N21C -124.4(5) . . . . ?
N11C Cd1 N22C N21C 178.3(4) . . . . ?
N11M Cd1 N22C N21C -85.7(4) . . . . ?
N22A Cd1 N22C N21C 83.8(4) . . . . ?
N11A Cd1 N22C C23C -159.2(3) . . . . ?
N22M Cd1 N22C C23C 65.7(5) . . . . ?
N11C Cd1 N22C C23C 8.4(3) . . . . ?
N11M Cd1 N22C C23C 104.5(3) . . . . ?
N22A Cd1 N22C C23C -86.0(3) . . . . ?
C13C C12C C23C N22C -166.6(3) . . . . ?
N11C C12C C23C N22C 10.3(6) . . . . ?
C13C C12C C23C C24C 5.7(7) . . . . ?
N11C C12C C23C C24C -177.4(4) . . . . ?
N21C N22C C23C C12C 174.2(6) . . . . ?
Cd1 N22C C23C C12C -13.1(5) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Cd1 N22C C23C C24C 172.7(4) . . . . ?
C12C C23C C24C C25C -172.8(7) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C26C N21C C25C C24C 174.4(8) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C25C N21C C26C C51C 88.3(8) . . . . ?
N22C N21C C26C C51C -97.9(8) . . . . ?
N31B Cd3 N31C C32C 18.9(12) . . . . ?
N22S Cd3 N31C C32C -107.5(3) . . . . ?
N42B Cd3 N31C C32C 91.2(3) . . . . ?
N11S Cd3 N31C C32C -178.5(3) . . . . ?
N42C Cd3 N31C C32C -4.8(3) . . . . ?
N31B Cd3 N31C C36C -162.7(10) . . . . ?
N22S Cd3 N31C C36C 70.9(4) . . . . ?
N42B Cd3 N31C C36C -90.4(4) . . . . ?
N11S Cd3 N31C C36C -0.1(4) . . . . ?
N42C Cd3 N31C C36C 173.6(4) . . . . ?
C36C N31C C32C C43C -179.2(7) . . . . ?
Cd3 N31C C32C C43C -0.8(6) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Cd3 N31C C32C C33C 178.4(4) . . . . ?
C43C C32C C33C C34C 179.2(7) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Cd3 N31C C36C C35C -178.4(4) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C C43C 178.1(8) . . . . ?
C45C N41C N42C Cd3 -172.2(6) . . . . ?
C46C N41C N42C Cd3 5.9(10) . . . . ?
N31C Cd3 N42C N41C -178.7(6) . . . . ?
N31B Cd3 N42C N41C 6.4(6) . . . . ?
N22S Cd3 N42C N41C -89.3(6) . . . . ?
N42B Cd3 N42C N41C 79.6(6) . . . . ?
N11S Cd3 N42C N41C -151.6(9) . . . . ?
N31C Cd3 N42C C43C 9.2(3) . . . . ?
N31B Cd3 N42C C43C -165.7(4) . . . . ?
N22S Cd3 N42C C43C 98.6(3) . . . . ?
N42B Cd3 N42C C43C -92.5(4) . . . . ?
N11S Cd3 N42C C43C 36.3(11) . . . . ?
N31C C32C C43C C44C 179.6(5) . . . . ?
C33C C32C C43C C44C 0.3(9) . . . . ?
N31C C32C C43C N42C 10.5(8) . . . . ?
C33C C32C C43C N42C -168.8(4) . . . . ?
N41C N42C C43C C32C 171.4(7) . . . . ?
Cd3 N42C C43C C32C -13.8(7) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Cd3 N42C C43C C44C 174.8(4) . . . . ?
C32C C43C C44C C45C -170.1(9) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
C46C N41C C45C C44C -177.8(10) . . . . ?
N42C N41C C46C C54C -91.1(11) . . . . ?
C45C N41C C46C C54C 86.4(11) . . . . ?
N21C C26C C51C C52C -8.9(9) . . . . ?
N21C C26C C51C C56C 172.0(5) . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C -179.1(6) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C52C C53C C54C C46C 175.8(8) . . . . ?
N41C C46C C54C C55C 175.9(7) . . . . ?
N41C C46C C54C C53C -0.1(13) . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C46C C54C C55C C56C -176.0(7) . . . . ?
C53C C54C C55C C64C 180.0 . . . . ?
C46C C54C C55C C64C 4.0(7) . . . . ?
C54C C55C C56C C61C 180.0 . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C64C C55C C56C C51C 180.0 . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C26C C51C C56C C55C 179.1(6) . . . . ?
C52C C51C C56C C61C 180.0 . . . . ?
C26C C51C C56C C61C -0.9(6) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C51C C56C C61C C62C 180.0 . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
C54C C55C C64C C63C 180.0 . . . . ?
N11F Cd4 N11D C12D 52.8(18) . . . . ?
N22D Cd4 N11D C12D -2.7(3) . . . . ?
N22N Cd4 N11D C12D -161.8(4) . . . . ?
N11N Cd4 N11D C12D -90.8(4) . . . . ?
N22F Cd4 N11D C12D 92.0(4) . . . . ?
N11F Cd4 N11D C16D -130.3(17) . . . . ?
N22D Cd4 N11D C16D 174.2(4) . . . . ?
N22N Cd4 N11D C16D 15.1(4) . . . . ?
N11N Cd4 N11D C16D 86.1(4) . . . . ?
N22F Cd4 N11D C16D -91.1(4) . . . . ?
C16D N11D C12D C23D -178.6(6) . . . . ?
Cd4 N11D C12D C23D -1.6(6) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Cd4 N11D C12D C13D 177.0(4) . . . . ?
C23D C12D C13D C14D 178.5(7) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Cd4 N11D C16D C15D -176.8(4) . . . . ?
C26D N21D N22D C23D -175.2(8) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
C26D N21D N22D Cd4 11.6(9) . . . . ?
C25D N21D N22D Cd4 -173.2(6) . . . . ?
N11F Cd4 N22D C23D -165.8(4) . . . . ?
N22N Cd4 N22D C23D 64.8(7) . . . . ?
N11D Cd4 N22D C23D 6.3(3) . . . . ?
N11N Cd4 N22D C23D 102.9(3) . . . . ?
N22F Cd4 N22D C23D -92.2(4) . . . . ?
N11F Cd4 N22D N21D 7.2(6) . . . . ?
N22N Cd4 N22D N21D -122.2(6) . . . . ?
N11D Cd4 N22D N21D 179.3(6) . . . . ?
N11N Cd4 N22D N21D -84.1(5) . . . . ?
N22F Cd4 N22D N21D 80.8(6) . . . . ?
N11D C12D C23D N22D 8.0(8) . . . . ?
C13D C12D C23D N22D -170.5(4) . . . . ?
N11D C12D C23D C24D -178.7(5) . . . . ?
C13D C12D C23D C24D 2.8(9) . . . . ?
N21D N22D C23D C12D 174.6(7) . . . . ?
Cd4 N22D C23D C12D -10.2(6) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
Cd4 N22D C23D C24D 175.1(4) . . . . ?
C12D C23D C24D C25D -174.0(8) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
C26D N21D C25D C24D 174.4(9) . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
N22D N21D C26D C51D -98.1(9) . . . . ?
C25D N21D C26D C51D 88.0(10) . . . . ?
N11E Cd5 N31D C32D 25.5(10) . . . . ?
N22P Cd5 N31D C32D -106.5(3) . . . . ?
N22E Cd5 N31D C32D 91.0(3) . . . . ?
N11P Cd5 N31D C32D -176.9(3) . . . . ?
N42D Cd5 N31D C32D -4.8(3) . . . . ?
N11E Cd5 N31D C36D -156.4(9) . . . . ?
N22P Cd5 N31D C36D 71.5(3) . . . . ?
N22E Cd5 N31D C36D -91.0(3) . . . . ?
N11P Cd5 N31D C36D 1.1(3) . . . . ?
N42D Cd5 N31D C36D 173.3(4) . . . . ?
C36D N31D C32D C43D -174.2(6) . . . . ?
Cd5 N31D C32D C43D 3.9(6) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Cd5 N31D C32D C33D 178.1(3) . . . . ?
C43D C32D C33D C34D 174.0(7) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Cd5 N31D C36D C35D -178.0(3) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
C46D N41D N42D C43D -178.4(9) . . . . ?
C45D N41D N42D Cd5 -175.8(6) . . . . ?
C46D N41D N42D Cd5 5.8(11) . . . . ?
N11E Cd5 N42D C43D -167.9(4) . . . . ?
N31D Cd5 N42D C43D 5.0(4) . . . . ?
N22P Cd5 N42D C43D 94.2(4) . . . . ?
N22E Cd5 N42D C43D -96.1(4) . . . . ?
N11P Cd5 N42D C43D 34.6(9) . . . . ?
N11E Cd5 N42D N41D 7.8(6) . . . . ?
N31D Cd5 N42D N41D -179.3(6) . . . . ?
N22P Cd5 N42D N41D -90.1(6) . . . . ?
N22E Cd5 N42D N41D 79.6(6) . . . . ?
N11P Cd5 N42D N41D -149.7(8) . . . . ?
C33D C32D C43D N42D -172.9(4) . . . . ?
N31D C32D C43D N42D 1.2(8) . . . . ?
C33D C32D C43D C44D 4.1(9) . . . . ?
N31D C32D C43D C44D 178.2(5) . . . . ?
N41D N42D C43D C32D 177.7(7) . . . . ?
Cd5 N42D C43D C32D -5.3(7) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
Cd5 N42D C43D C44D 177.0(4) . . . . ?
C32D C43D C44D C45D -177.3(9) . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
C46D N41D C45D C44D 178.4(10) . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
C45D N41D C46D C54D 90.8(11) . . . . ?
N42D N41D C46D C54D -91.1(11) . . . . ?
N21D C26D C51D C52D -7.4(12) . . . . ?
N21D C26D C51D C56D 170.7(7) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D 178.0(7) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C52D C53D C54D C46D 175.0(8) . . . . ?
N41D C46D C54D C55D 169.9(7) . . . . ?
N41D C46D C54D C53D -5.2(13) . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C46D C54D C55D C56D -175.2(7) . . . . ?
C53D C54D C55D C64D 180.0 . . . . ?
C46D C54D C55D C64D 4.8(7) . . . . ?
C54D C55D C56D C61D 180.0 . . . . ?
C64D C55D C56D C61D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C64D C55D C56D C51D 180.0 . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C26D C51D C56D C55D -178.1(7) . . . . ?
C52D C51D C56D C61D 180.0 . . . . ?
C26D C51D C56D C61D 1.9(7) . . . . ?
C55D C56D C61D C62D 0.0 . . . . ?
C51D C56D C61D C62D 180.0 . . . . ?
C56D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C55D 0.0 . . . . ?
C54D C55D C64D C63D 180.0 . . . . ?
C56D C55D C64D C63D 0.0 . . . . ?
N31D Cd5 N11E C12E 62.1(11) . . . . ?
N22P Cd5 N11E C12E -166.1(4) . . . . ?
N22E Cd5 N11E C12E -7.1(4) . . . . ?
N11P Cd5 N11E C12E -95.2(4) . . . . ?
N42D Cd5 N11E C12E 90.9(4) . . . . ?
N31D Cd5 N11E C16E -115.9(9) . . . . ?
N22P Cd5 N11E C16E 15.8(4) . . . . ?
N22E Cd5 N11E C16E 174.9(4) . . . . ?
N11P Cd5 N11E C16E 86.7(4) . . . . ?
N42D Cd5 N11E C16E -87.2(4) . . . . ?
C16E N11E C12E C23E -178.4(7) . . . . ?
Cd5 N11E C12E C23E 3.4(6) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Cd5 N11E C12E C13E -178.1(4) . . . . ?
C23E C12E C13E C14E 178.3(7) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Cd5 N11E C16E C15E 178.0(5) . . . . ?
C26E N21E N22E C23E -174.9(8) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
C26E N21E N22E Cd5 15.3(9) . . . . ?
C25E N21E N22E Cd5 -169.8(6) . . . . ?
N11E Cd5 N22E N21E 178.9(6) . . . . ?
N31D Cd5 N22E N21E 12.4(6) . . . . ?
N22P Cd5 N22E N21E -120.4(6) . . . . ?
N11P Cd5 N22E N21E -82.9(5) . . . . ?
N42D Cd5 N22E N21E 85.1(6) . . . . ?
N11E Cd5 N22E C23E 9.6(4) . . . . ?
N31D Cd5 N22E C23E -157.0(4) . . . . ?
N22P Cd5 N22E C23E 70.2(6) . . . . ?
N11P Cd5 N22E C23E 107.7(4) . . . . ?
N42D Cd5 N22E C23E -84.3(4) . . . . ?
C13E C12E C23E N22E -172.5(4) . . . . ?
N11E C12E C23E N22E 5.9(8) . . . . ?
C13E C12E C23E C24E 1.8(9) . . . . ?
N11E C12E C23E C24E -179.8(5) . . . . ?
N21E N22E C23E C12E 175.6(7) . . . . ?
Cd5 N22E C23E C12E -11.9(7) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
Cd5 N22E C23E C24E 172.4(4) . . . . ?
C12E C23E C24E C25E -174.7(8) . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C26E N21E C25E C24E 174.5(9) . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
N22E N21E C26E C51E -92.1(9) . . . . ?
C25E N21E C26E C51E 94.1(9) . . . . ?
N31F Cd6 N31E C32E 34.9(11) . . . . ?
N22T Cd6 N31E C32E -110.2(3) . . . . ?
N42F Cd6 N31E C32E 89.3(3) . . . . ?
N42E Cd6 N31E C32E -6.6(3) . . . . ?
N11T Cd6 N31E C32E 179.4(3) . . . . ?
N31F Cd6 N31E C36E -142.2(9) . . . . ?
N22T Cd6 N31E C36E 72.7(4) . . . . ?
N42F Cd6 N31E C36E -87.9(4) . . . . ?
N42E Cd6 N31E C36E 176.3(4) . . . . ?
N11T Cd6 N31E C36E 2.3(4) . . . . ?
C36E N31E C32E C43E -175.0(7) . . . . ?
Cd6 N31E C32E C43E 7.8(6) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Cd6 N31E C32E C33E -177.2(4) . . . . ?
C43E C32E C33E C34E 174.9(7) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Cd6 N31E C36E C35E 177.0(4) . . . . ?
C46E N41E N42E C43E -179.8(8) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
C46E N41E N42E Cd6 -0.3(9) . . . . ?
C45E N41E N42E Cd6 179.4(6) . . . . ?
N31E Cd6 N42E N41E -174.5(6) . . . . ?
N31F Cd6 N42E N41E 14.9(5) . . . . ?
N22T Cd6 N42E N41E -83.6(5) . . . . ?
N42F Cd6 N42E N41E 86.4(5) . . . . ?
N11T Cd6 N42E N41E -151.8(7) . . . . ?
N31E Cd6 N42E C43E 4.9(3) . . . . ?
N31F Cd6 N42E C43E -165.7(3) . . . . ?
N22T Cd6 N42E C43E 95.8(3) . . . . ?
N42F Cd6 N42E C43E -94.2(3) . . . . ?
N11T Cd6 N42E C43E 27.6(9) . . . . ?
N31E C32E C43E C44E 172.7(5) . . . . ?
C33E C32E C43E C44E -2.2(9) . . . . ?
N31E C32E C43E N42E -3.1(8) . . . . ?
C33E C32E C43E N42E -178.0(4) . . . . ?
N41E N42E C43E C32E 176.7(7) . . . . ?
Cd6 N42E C43E C32E -2.9(6) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
Cd6 N42E C43E C44E -179.6(4) . . . . ?
C32E C43E C44E C45E -176.2(8) . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C46E N41E C45E C44E 179.7(8) . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
C45E N41E C46E C54E 94.9(8) . . . . ?
N42E N41E C46E C54E -85.4(8) . . . . ?
N21E C26E C51E C52E -13.1(9) . . . . ?
N21E C26E C51E C56E 167.1(6) . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E -179.8(5) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C52E C53E C54E C46E 175.2(5) . . . . ?
N41E C46E C54E C53E -1.1(9) . . . . ?
N41E C46E C54E C55E 174.1(5) . . . . ?
C53E C54E C55E C56E 0.0 . . . . ?
C46E C54E C55E C56E -175.3(5) . . . . ?
C53E C54E C55E C64E 180.0 . . . . ?
C46E C54E C55E C64E 4.7(5) . . . . ?
C54E C55E C56E C61E 180.0 . . . . ?
C64E C55E C56E C61E 0.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C64E C55E C56E C51E 180.0 . . . . ?
C52E C51E C56E C61E 180.0 . . . . ?
C26E C51E C56E C61E -0.2(5) . . . . ?
C52E C51E C56E C55E 0.0 . . . . ?
C26E C51E C56E C55E 179.8(5) . . . . ?
C55E C56E C61E C62E 0.0 . . . . ?
C51E C56E C61E C62E 180.0 . . . . ?
C56E C61E C62E C63E 0.0 . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C62E C63E C64E C55E 0.0 . . . . ?
C54E C55E C64E C63E 180.0 . . . . ?
C56E C55E C64E C63E 0.0 . . . . ?
N22D Cd4 N11F C12F 90.7(4) . . . . ?
N22N Cd4 N11F C12F -108.2(4) . . . . ?
N11D Cd4 N11F C12F 37.2(18) . . . . ?
N11N Cd4 N11F C12F -179.0(4) . . . . ?
N22F Cd4 N11F C12F -3.5(4) . . . . ?
N22D Cd4 N11F C16F -93.3(4) . . . . ?
N22N Cd4 N11F C16F 67.8(4) . . . . ?
N11D Cd4 N11F C16F -146.8(16) . . . . ?
N11N Cd4 N11F C16F -3.0(4) . . . . ?
N22F Cd4 N11F C16F 172.4(5) . . . . ?
C16F N11F C12F C23F -175.2(8) . . . . ?
Cd4 N11F C12F C23F 0.9(7) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Cd4 N11F C12F C13F 176.1(4) . . . . ?
C23F C12F C13F C14F 175.0(8) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Cd4 N11F C16F C15F -175.8(5) . . . . ?
C26F N21F N22F C23F 179.0(9) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
C26F N21F N22F Cd4 6.7(11) . . . . ?
C25F N21F N22F Cd4 -172.4(7) . . . . ?
N11F Cd4 N22F N21F 177.7(7) . . . . ?
N22D Cd4 N22F N21F 77.4(6) . . . . ?
N22N Cd4 N22F N21F -92.9(6) . . . . ?
N11D Cd4 N22F N21F 3.9(7) . . . . ?
N11N Cd4 N22F N21F -166.4(8) . . . . ?
N11F Cd4 N22F C23F 5.5(4) . . . . ?
N22D Cd4 N22F C23F -94.8(4) . . . . ?
N22N Cd4 N22F C23F 94.9(4) . . . . ?
N11D Cd4 N22F C23F -168.3(4) . . . . ?
N11N Cd4 N22F C23F 21.4(10) . . . . ?
C13F C12F C23F C24F 6.7(10) . . . . ?
N11F C12F C23F C24F -178.2(5) . . . . ?
C13F C12F C23F N22F -170.4(4) . . . . ?
N11F C12F C23F N22F 4.8(9) . . . . ?
N21F N22F C23F C12F 177.7(8) . . . . ?
Cd4 N22F C23F C12F -7.6(7) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
Cd4 N22F C23F C24F 174.8(4) . . . . ?
C12F C23F C24F C25F -177.4(10) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
C26F N21F C25F C24F -178.9(11) . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
N22F N21F C26F C51F -89.6(10) . . . . ?
C25F N21F C26F C51F 89.2(11) . . . . ?
N31E Cd6 N31F C32F 55.3(10) . . . . ?
N22T Cd6 N31F C32F -159.6(3) . . . . ?
N42F Cd6 N31F C32F -2.3(3) . . . . ?
N42E Cd6 N31F C32F 94.7(3) . . . . ?
N11T Cd6 N31F C32F -88.9(3) . . . . ?
N31E Cd6 N31F C36F -126.7(9) . . . . ?
N22T Cd6 N31F C36F 18.3(3) . . . . ?
N42F Cd6 N31F C36F 175.7(3) . . . . ?
N42E Cd6 N31F C36F -87.3(3) . . . . ?
N11T Cd6 N31F C36F 89.1(3) . . . . ?
C36F N31F C32F C43F -178.2(5) . . . . ?
Cd6 N31F C32F C43F -0.2(5) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Cd6 N31F C32F C33F 178.0(3) . . . . ?
C43F C32F C33F C34F 178.0(6) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Cd6 N31F C36F C35F -178.0(3) . . . . ?
C46F N41F N42F C43F -170.6(8) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
C46F N41F N42F Cd6 11.9(9) . . . . ?
C45F N41F N42F Cd6 -177.5(5) . . . . ?
N31E Cd6 N42F C43F -163.6(3) . . . . ?
N31F Cd6 N42F C43F 4.2(3) . . . . ?
N22T Cd6 N42F C43F 66.6(6) . . . . ?
N42E Cd6 N42F C43F -90.6(3) . . . . ?
N11T Cd6 N42F C43F 102.7(3) . . . . ?
N31E Cd6 N42F N41F 13.8(5) . . . . ?
N31F Cd6 N42F N41F -178.4(5) . . . . ?
N22T Cd6 N42F N41F -116.1(6) . . . . ?
N42E Cd6 N42F N41F 86.8(5) . . . . ?
N11T Cd6 N42F N41F -79.9(5) . . . . ?
C33F C32F C43F N42F -173.6(4) . . . . ?
N31F C32F C43F N42F 4.5(6) . . . . ?
C33F C32F C43F C44F 0.6(8) . . . . ?
N31F C32F C43F C44F 178.8(4) . . . . ?
N41F N42F C43F C32F 175.4(6) . . . . ?
Cd6 N42F C43F C32F -6.4(6) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
Cd6 N42F C43F C44F 178.2(4) . . . . ?
C32F C43F C44F C45F -174.8(7) . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
C46F N41F C45F C44F 169.8(9) . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
C45F N41F C46F C54F 92.2(10) . . . . ?
N42F N41F C46F C54F -99.4(9) . . . . ?
N21F C26F C51F C52F -7.1(12) . . . . ?
N21F C26F C51F C56F 172.1(7) . . . . ?
C56F C51F C52F C53F 0.0 . . . . ?
C26F C51F C52F C53F 179.2(8) . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F C55F 0.0 . . . . ?
C52F C53F C54F C46F -179.1(7) . . . . ?
N41F C46F C54F C55F 170.0(6) . . . . ?
N41F C46F C54F C53F -10.9(11) . . . . ?
C53F C54F C55F C56F 0.0 . . . . ?
C46F C54F C55F C56F 179.1(7) . . . . ?
C53F C54F C55F C64F 180.0 . . . . ?
C46F C54F C55F C64F -0.9(7) . . . . ?
C54F C55F C56F C61F 180.0 . . . . ?
C64F C55F C56F C61F 0.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C64F C55F C56F C51F 180.0 . . . . ?
C52F C51F C56F C61F 180.0 . . . . ?
C26F C51F C56F C61F 0.8(7) . . . . ?
C52F C51F C56F C55F 0.0 . . . . ?
C26F C51F C56F C55F -179.2(7) . . . . ?
C55F C56F C61F C62F 0.0 . . . . ?
C51F C56F C61F C62F 180.0 . . . . ?
C56F C61F C62F C63F 0.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C62F C63F C64F C55F 0.0 . . . . ?
C56F C55F C64F C63F 0.0 . . . . ?
C54F C55F C64F C63F 180.0 . . . . ?
N22Q Cd7 N11G C12G -108.3(5) . . . . ?
N11I Cd7 N11G C12G 32.5(15) . . . . ?
N22I Cd7 N11G C12G 91.4(4) . . . . ?
N22G Cd7 N11G C12G -3.6(4) . . . . ?
N11Q Cd7 N11G C12G -179.6(5) . . . . ?
N22Q Cd7 N11G C16G 71.5(5) . . . . ?
N11I Cd7 N11G C16G -147.7(12) . . . . ?
N22I Cd7 N11G C16G -88.8(5) . . . . ?
N22G Cd7 N11G C16G 176.2(5) . . . . ?
N11Q Cd7 N11G C16G 0.2(5) . . . . ?
C16G N11G C12G C23G -178.8(8) . . . . ?
Cd7 N11G C12G C23G 1.0(7) . . . . ?
C16G N11G C12G C13G 0.0 . . . . ?
Cd7 N11G C12G C13G 179.8(5) . . . . ?
C23G C12G C13G C14G 178.7(8) . . . . ?
N11G C12G C13G C14G 0.0 . . . . ?
C12G C13G C14G C15G 0.0 . . . . ?
C13G C14G C15G C16G 0.0 . . . . ?
C14G C15G C16G N11G 0.0 . . . . ?
C12G N11G C16G C15G 0.0 . . . . ?
Cd7 N11G C16G C15G -179.8(5) . . . . ?
C26G N21G N22G C23G 178.1(8) . . . . ?
C25G N21G N22G C23G 0.0 . . . . ?
C26G N21G N22G Cd7 0.9(10) . . . . ?
C25G N21G N22G Cd7 -177.2(7) . . . . ?
N22Q Cd7 N22G C23G 95.1(4) . . . . ?
N11G Cd7 N22G C23G 5.5(4) . . . . ?
N11I Cd7 N22G C23G -167.0(4) . . . . ?
N22I Cd7 N22G C23G -94.2(4) . . . . ?
N11Q Cd7 N22G C23G 19.3(12) . . . . ?
N22Q Cd7 N22G N21G -87.9(6) . . . . ?
N11G Cd7 N22G N21G -177.5(7) . . . . ?
N11I Cd7 N22G N21G 10.1(6) . . . . ?
N22I Cd7 N22G N21G 82.9(6) . . . . ?
N11Q Cd7 N22G N21G -163.7(10) . . . . ?
C13G C12G C23G C24G -1.2(11) . . . . ?
N11G C12G C23G C24G 177.6(6) . . . . ?
C13G C12G C23G N22G -174.3(5) . . . . ?
N11G C12G C23G N22G 4.4(9) . . . . ?
N21G N22G C23G C12G 174.7(8) . . . . ?
Cd7 N22G C23G C12G -7.4(7) . . . . ?
N21G N22G C23G C24G 0.0 . . . . ?
Cd7 N22G C23G C24G 178.0(5) . . . . ?
C12G C23G C24G C25G -173.7(10) . . . . ?
N22G C23G C24G C25G 0.0 . . . . ?
C23G C24G C25G N21G 0.0 . . . . ?
C26G N21G C25G C24G -177.9(9) . . . . ?
N22G N21G C25G C24G 0.0 . . . . ?
C25G N21G C26G C51G 90.3(9) . . . . ?
N22G N21G C26G C51G -87.3(8) . . . . ?
N22U Cd8 N31G C32G -163.3(4) . . . . ?
N11H Cd8 N31G C32G 61.0(12) . . . . ?
N42G Cd8 N31G C32G -3.9(3) . . . . ?
N11U Cd8 N31G C32G -91.4(4) . . . . ?
N22H Cd8 N31G C32G 91.6(3) . . . . ?
N22U Cd8 N31G C36G 14.3(4) . . . . ?
N11H Cd8 N31G C36G -121.4(11) . . . . ?
N42G Cd8 N31G C36G 173.7(4) . . . . ?
N11U Cd8 N31G C36G 86.2(4) . . . . ?
N22H Cd8 N31G C36G -90.9(4) . . . . ?
C36G N31G C32G C43G -177.1(6) . . . . ?
Cd8 N31G C32G C43G 0.6(6) . . . . ?
C36G N31G C32G C33G 0.0 . . . . ?
Cd8 N31G C32G C33G 177.7(4) . . . . ?
C43G C32G C33G C34G 177.1(6) . . . . ?
N31G C32G C33G C34G 0.0 . . . . ?
C32G C33G C34G C35G 0.0 . . . . ?
C33G C34G C35G C36G 0.0 . . . . ?
C34G C35G C36G N31G 0.0 . . . . ?
C32G N31G C36G C35G 0.0 . . . . ?
Cd8 N31G C36G C35G -177.5(4) . . . . ?
C46G N41G N42G C43G -176.1(8) . . . . ?
C45G N41G N42G C43G 0.0 . . . . ?
C46G N41G N42G Cd8 8.1(9) . . . . ?
C45G N41G N42G Cd8 -175.8(5) . . . . ?
N22U Cd8 N42G C43G 64.4(7) . . . . ?
N31G Cd8 N42G C43G 6.6(3) . . . . ?
N11H Cd8 N42G C43G -161.0(4) . . . . ?
N11U Cd8 N42G C43G 105.2(4) . . . . ?
N22H Cd8 N42G C43G -89.2(4) . . . . ?
N22U Cd8 N42G N41G -120.0(7) . . . . ?
N31G Cd8 N42G N41G -177.8(5) . . . . ?
N11H Cd8 N42G N41G 14.6(6) . . . . ?
N11U Cd8 N42G N41G -79.2(5) . . . . ?
N22H Cd8 N42G N41G 86.5(5) . . . . ?
C33G C32G C43G C44G 0.9(8) . . . . ?
N31G C32G C43G C44G 178.0(5) . . . . ?
C33G C32G C43G N42G -171.3(4) . . . . ?
N31G C32G C43G N42G 5.7(7) . . . . ?
N41G N42G C43G C32G 174.1(7) . . . . ?
Cd8 N42G C43G C32G -9.0(6) . . . . ?
N41G N42G C43G C44G 0.0 . . . . ?
Cd8 N42G C43G C44G 176.9(4) . . . . ?
C32G C43G C44G C45G -172.8(8) . . . . ?
N42G C43G C44G C45G 0.0 . . . . ?
C43G C44G C45G N41G 0.0 . . . . ?
C46G N41G C45G C44G 175.3(10) . . . . ?
N42G N41G C45G C44G 0.0 . . . . ?
C45G N41G C46G C54G 90.7(11) . . . . ?
N42G N41G C46G C54G -94.4(9) . . . . ?
N21G C26G C51G C52G -2.9(9) . . . . ?
N21G C26G C51G C56G 174.1(5) . . . . ?
C56G C51G C52G C53G 0.0 . . . . ?
C26G C51G C52G C53G 176.9(6) . . . . ?
C51G C52G C53G C54G 0.0 . . . . ?
C52G C53G C54G C55G 0.0 . . . . ?
C52G C53G C54G C46G 179.3(6) . . . . ?
N41G C46G C54G C55G 175.1(7) . . . . ?
N41G C46G C54G C53G -4.2(11) . . . . ?
C53G C54G C55G C56G 0.0 . . . . ?
C46G C54G C55G C56G -179.3(7) . . . . ?
C53G C54G C55G C64G 180.0 . . . . ?
C46G C54G C55G C64G 0.7(7) . . . . ?
C54G C55G C56G C61G 180.0 . . . . ?
C64G C55G C56G C61G 0.0 . . . . ?
C54G C55G C56G C51G 0.0 . . . . ?
C64G C55G C56G C51G 180.0 . . . . ?
C52G C51G C56G C55G 0.0 . . . . ?
C26G C51G C56G C55G -177.0(6) . . . . ?
C52G C51G C56G C61G 180.0 . . . . ?
C26G C51G C56G C61G 3.0(6) . . . . ?
C55G C56G C61G C62G 0.0 . . . . ?
C51G C56G C61G C62G 180.0 . . . . ?
C56G C61G C62G C63G 0.0 . . . . ?
C61G C62G C63G C64G 0.0 . . . . ?
C62G C63G C64G C55G 0.0 . . . . ?
C56G C55G C64G C63G 0.0 . . . . ?
C54G C55G C64G C63G 180.0 . . . . ?
N22U Cd8 N11H C12H -107.2(4) . . . . ?
N31G Cd8 N11H C12H 28.4(13) . . . . ?
N42G Cd8 N11H C12H 90.0(4) . . . . ?
N11U Cd8 N11H C12H -178.9(4) . . . . ?
N22H Cd8 N11H C12H -3.8(4) . . . . ?
N22U Cd8 N11H C16H 71.4(4) . . . . ?
N31G Cd8 N11H C16H -152.9(11) . . . . ?
N42G Cd8 N11H C16H -91.4(4) . . . . ?
N11U Cd8 N11H C16H -0.3(4) . . . . ?
N22H Cd8 N11H C16H 174.8(4) . . . . ?
C16H N11H C12H C23H -176.4(7) . . . . ?
Cd8 N11H C12H C23H 2.2(7) . . . . ?
C16H N11H C12H C13H 0.0 . . . . ?
Cd8 N11H C12H C13H 178.6(4) . . . . ?
C23H C12H C13H C14H 176.0(8) . . . . ?
N11H C12H C13H C14H 0.0 . . . . ?
C12H C13H C14H C15H 0.0 . . . . ?
C13H C14H C15H C16H 0.0 . . . . ?
C14H C15H C16H N11H 0.0 . . . . ?
C12H N11H C16H C15H 0.0 . . . . ?
Cd8 N11H C16H C15H -178.6(4) . . . . ?
C26H N21H N22H C23H 179.7(10) . . . . ?
C25H N21H N22H C23H 0.0 . . . . ?
C26H N21H N22H Cd8 3.3(12) . . . . ?
C25H N21H N22H Cd8 -176.4(7) . . . . ?
N22U Cd8 N22H N21H -88.7(6) . . . . ?
N31G Cd8 N22H N21H 8.1(7) . . . . ?
N11H Cd8 N22H N21H -179.1(7) . . . . ?
N42G Cd8 N22H N21H 80.3(6) . . . . ?
N11U Cd8 N22H N21H -161.5(9) . . . . ?
N22U Cd8 N22H C23H 95.0(4) . . . . ?
N31G Cd8 N22H C23H -168.3(4) . . . . ?
N11H Cd8 N22H C23H 4.6(4) . . . . ?
N42G Cd8 N22H C23H -96.0(4) . . . . ?
N11U Cd8 N22H C23H 22.1(11) . . . . ?
C13H C12H C23H C24H 2.4(10) . . . . ?
N11H C12H C23H C24H 178.6(5) . . . . ?
C13H C12H C23H N22H -173.6(5) . . . . ?
N11H C12H C23H N22H 2.6(9) . . . . ?
N21H N22H C23H C12H 176.6(9) . . . . ?
Cd8 N22H C23H C12H -5.8(8) . . . . ?
N21H N22H C23H C24H 0.0 . . . . ?
Cd8 N22H C23H C24H 177.5(5) . . . . ?
C12H C23H C24H C25H -176.5(9) . . . . ?
N22H C23H C24H C25H 0.0 . . . . ?
C26H N21H C25H C24H -179.7(11) . . . . ?
N22H N21H C25H C24H 0.0 . . . . ?
C23H C24H C25H N21H 0.0 . . . . ?
N22H N21H C26H C51H -88.2(11) . . . . ?
C25H N21H C26H C51H 91.4(11) . . . . ?
N22W Cd9 N31H C32H -158.3(4) . . . . ?
N31I Cd9 N31H C32H 64(3) . . . . ?
N42I Cd9 N31H C32H 94.5(4) . . . . ?
N42H Cd9 N31H C32H 1.5(4) . . . . ?
N11W Cd9 N31H C32H -88.6(4) . . . . ?
N22W Cd9 N31H C36H 14.1(4) . . . . ?
N31I Cd9 N31H C36H -123(3) . . . . ?
N42I Cd9 N31H C36H -93.0(4) . . . . ?
N42H Cd9 N31H C36H 174.0(5) . . . . ?
N11W Cd9 N31H C36H 83.8(4) . . . . ?
C36H N31H C32H C43H 179.4(8) . . . . ?
Cd9 N31H C32H C43H -8.0(8) . . . . ?
C36H N31H C32H C33H 0.0 . . . . ?
Cd9 N31H C32H C33H 172.6(5) . . . . ?
C43H C32H C33H C34H -179.4(9) . . . . ?
N31H C32H C33H C34H 0.0 . . . . ?
C32H C33H C34H C35H 0.0 . . . . ?
C33H C34H C35H C36H 0.0 . . . . ?
C34H C35H C36H N31H 0.0 . . . . ?
C32H N31H C36H C35H 0.0 . . . . ?
Cd9 N31H C36H C35H -172.3(5) . . . . ?
C45H N41H N42H C43H 0.0 . . . . ?
C46H N41H N42H C43H -172.6(9) . . . . ?
C45H N41H N42H Cd9 -174.9(7) . . . . ?
C46H N41H N42H Cd9 12.5(10) . . . . ?
N22W Cd9 N42H N41H -133.1(6) . . . . ?
N31I Cd9 N42H N41H 5.4(7) . . . . ?
N42I Cd9 N42H N41H 78.3(6) . . . . ?
N31H Cd9 N42H N41H 179.3(7) . . . . ?
N11W Cd9 N42H N41H -88.4(6) . . . . ?
N22W Cd9 N42H C43H 52.3(7) . . . . ?
N31I Cd9 N42H C43H -169.2(5) . . . . ?
N42I Cd9 N42H C43H -96.3(5) . . . . ?
N31H Cd9 N42H C43H 4.7(4) . . . . ?
N11W Cd9 N42H C43H 97.0(5) . . . . ?
C33H C32H C43H N42H -168.1(5) . . . . ?
N31H C32H C43H N42H 12.5(9) . . . . ?
C33H C32H C43H C44H 2.7(11) . . . . ?
N31H C32H C43H C44H -176.7(6) . . . . ?
N41H N42H C43H C32H 173.0(9) . . . . ?
Cd9 N42H C43H C32H -10.9(8) . . . . ?
N41H N42H C43H C44H 0.0 . . . . ?
Cd9 N42H C43H C44H 176.0(5) . . . . ?
C32H C43H C44H C45H -171.5(11) . . . . ?
N42H C43H C44H C45H 0.0 . . . . ?
C43H C44H C45H N41H 0.0 . . . . ?
N42H N41H C45H C44H 0.0 . . . . ?
C46H N41H C45H C44H 171.2(11) . . . . ?
N42H N41H C46H C54H -102.1(9) . . . . ?
C45H N41H C46H C54H 87.5(11) . . . . ?
N21H C26H C51H C52H -6.2(12) . . . . ?
N21H C26H C51H C56H 171.6(7) . . . . ?
C56H C51H C52H C53H 0.0 . . . . ?
C26H C51H C52H C53H 177.8(7) . . . . ?
C51H C52H C53H C54H 0.0 . . . . ?
C52H C53H C54H C55H 0.0 . . . . ?
C52H C53H C54H C46H 179.1(7) . . . . ?
N41H C46H C54H C55H 169.3(6) . . . . ?
N41H C46H C54H C53H -9.8(11) . . . . ?
C53H C54H C55H C56H 0.0 . . . . ?
C46H C54H C55H C56H -179.1(6) . . . . ?
C53H C54H C55H C64H 180.0 . . . . ?
C46H C54H C55H C64H 0.9(6) . . . . ?
C54H C55H C56H C61H 180.0 . . . . ?
C64H C55H C56H C61H 0.0 . . . . ?
C54H C55H C56H C51H 0.0 . . . . ?
C64H C55H C56H C51H 180.0 . . . . ?
C52H C51H C56H C55H 0.0 . . . . ?
C26H C51H C56H C55H -177.8(7) . . . . ?
C52H C51H C56H C61H 180.0 . . . . ?
C26H C51H C56H C61H 2.2(7) . . . . ?
C55H C56H C61H C62H 0.0 . . . . ?
C51H C56H C61H C62H 180.0 . . . . ?
C56H C61H C62H C63H 0.0 . . . . ?
C61H C62H C63H C64H 0.0 . . . . ?
C62H C63H C64H C55H 0.0 . . . . ?
C56H C55H C64H C63H 0.0 . . . . ?
C54H C55H C64H C63H 180.0 . . . . ?
N22Q Cd7 N11I C12I -160.2(4) . . . . ?
N11G Cd7 N11I C12I 59.1(14) . . . . ?
N22I Cd7 N11I C12I -2.9(3) . . . . ?
N22G Cd7 N11I C12I 93.3(3) . . . . ?
N11Q Cd7 N11I C12I -88.5(4) . . . . ?
N22Q Cd7 N11I C16I 15.4(4) . . . . ?
N11G Cd7 N11I C16I -125.3(13) . . . . ?
N22I Cd7 N11I C16I 172.7(4) . . . . ?
N22G Cd7 N11I C16I -91.1(4) . . . . ?
N11Q Cd7 N11I C16I 87.1(4) . . . . ?
C16I N11I C12I C23I -176.5(7) . . . . ?
Cd7 N11I C12I C23I -0.8(6) . . . . ?
C16I N11I C12I C13I 0.0 . . . . ?
Cd7 N11I C12I C13I 175.7(4) . . . . ?
C23I C12I C13I C14I 176.2(7) . . . . ?
N11I C12I C13I C14I 0.0 . . . . ?
C12I C13I C14I C15I 0.0 . . . . ?
C13I C14I C15I C16I 0.0 . . . . ?
C14I C15I C16I N11I 0.0 . . . . ?
C12I N11I C16I C15I 0.0 . . . . ?
Cd7 N11I C16I C15I -175.5(4) . . . . ?
C26I N21I N22I C23I -165.9(9) . . . . ?
C25I N21I N22I C23I 0.0 . . . . ?
C26I N21I N22I Cd7 20.7(11) . . . . ?
C25I N21I N22I Cd7 -173.4(7) . . . . ?
N22Q Cd7 N22I C23I 68.6(7) . . . . ?
N11G Cd7 N22I C23I -162.7(4) . . . . ?
N11I Cd7 N22I C23I 5.8(4) . . . . ?
N22G Cd7 N22I C23I -90.3(4) . . . . ?
N11Q Cd7 N22I C23I 105.1(4) . . . . ?
N22Q Cd7 N22I N21I -118.2(8) . . . . ?
N11G Cd7 N22I N21I 10.5(7) . . . . ?
N11I Cd7 N22I N21I 179.1(7) . . . . ?
N22G Cd7 N22I N21I 82.9(6) . . . . ?
N11Q Cd7 N22I N21I -81.6(6) . . . . ?
N11I C12I C23I C24I -178.8(5) . . . . ?
C13I C12I C23I C24I 4.9(9) . . . . ?
N11I C12I C23I N22I 6.9(8) . . . . ?
C13I C12I C23I N22I -169.4(4) . . . . ?
N21I N22I C23I C12I 175.4(8) . . . . ?
Cd7 N22I C23I C12I -9.2(7) . . . . ?
N21I N22I C23I C24I 0.0 . . . . ?
Cd7 N22I C23I C24I 175.4(5) . . . . ?
C12I C23I C24I C25I -174.9(9) . . . . ?
N22I C23I C24I C25I 0.0 . . . . ?
C23I C24I C25I N21I 0.0 . . . . ?
C26I N21I C25I C24I 163.5(10) . . . . ?
N22I N21I C25I C24I 0.0 . . . . ?
C25I N21I C26I C51I 98.8(11) . . . . ?
N22I N21I C26I C51I -99.1(10) . . . . ?
N22W Cd9 N31I C32I -110.4(4) . . . . ?
N42I Cd9 N31I C32I -4.3(4) . . . . ?
N42H Cd9 N31I C32I 87.7(4) . . . . ?
N31H Cd9 N31I C32I 27(3) . . . . ?
N11W Cd9 N31I C32I 179.7(4) . . . . ?
N22W Cd9 N31I C36I 68.1(4) . . . . ?
N42I Cd9 N31I C36I 174.2(5) . . . . ?
N42H Cd9 N31I C36I -93.8(4) . . . . ?
N31H Cd9 N31I C36I -155(2) . . . . ?
N11W Cd9 N31I C36I -1.8(4) . . . . ?
C36I N31I C32I C43I -177.9(8) . . . . ?
Cd9 N31I C32I C43I 0.7(7) . . . . ?
C36I N31I C32I C33I 0.0 . . . . ?
Cd9 N31I C32I C33I 178.6(4) . . . . ?
C43I C32I C33I C34I 177.8(8) . . . . ?
N31I C32I C33I C34I 0.0 . . . . ?
C32I C33I C34I C35I 0.0 . . . . ?
C33I C34I C35I C36I 0.0 . . . . ?
C34I C35I C36I N31I 0.0 . . . . ?
C32I N31I C36I C35I 0.0 . . . . ?
Cd9 N31I C36I C35I -178.4(5) . . . . ?
C46I N41I N42I C43I 179.7(10) . . . . ?
C45I N41I N42I C43I 0.0 . . . . ?
C46I N41I N42I Cd9 5.1(11) . . . . ?
C45I N41I N42I Cd9 -174.6(6) . . . . ?
N22W Cd9 N42I C43I 96.3(4) . . . . ?
N31I Cd9 N42I C43I 7.3(4) . . . . ?
N42H Cd9 N42I C43I -98.3(4) . . . . ?
N31H Cd9 N42I C43I -169.3(4) . . . . ?
N11W Cd9 N42I C43I 22.5(11) . . . . ?
N22W Cd9 N42I N41I -89.3(6) . . . . ?
N31I Cd9 N42I N41I -178.3(6) . . . . ?
N42H Cd9 N42I N41I 76.0(6) . . . . ?
N31H Cd9 N42I N41I 5.1(6) . . . . ?
N11W Cd9 N42I N41I -163.1(9) . . . . ?
N31I C32I C43I C44I 178.5(5) . . . . ?
C33I C32I C43I C44I 0.6(10) . . . . ?
N31I C32I C43I N42I 6.4(9) . . . . ?
C33I C32I C43I N42I -171.5(4) . . . . ?
N41I N42I C43I C32I 173.9(8) . . . . ?
Cd9 N42I C43I C32I -10.1(7) . . . . ?
N41I N42I C43I C44I 0.0 . . . . ?
Cd9 N42I C43I C44I 176.0(5) . . . . ?
C32I C43I C44I C45I -172.7(9) . . . . ?
N42I C43I C44I C45I 0.0 . . . . ?
C43I C44I C45I N41I 0.0 . . . . ?
C46I N41I C45I C44I -179.7(11) . . . . ?
N42I N41I C45I C44I 0.0 . . . . ?
C45I N41I C46I C54I 92.8(10) . . . . ?
N42I N41I C46I C54I -86.8(11) . . . . ?
N21I C26I C51I C52I -12.3(14) . . . . ?
N21I C26I C51I C56I 170.4(8) . . . . ?
C56I C51I C52I C53I 0.0 . . . . ?
C26I C51I C52I C53I -177.2(9) . . . . ?
C51I C52I C53I C54I 0.0 . . . . ?
C52I C53I C54I C55I 0.0 . . . . ?
C52I C53I C54I C46I 179.7(8) . . . . ?
N41I C46I C54I C55I 166.3(7) . . . . ?
N41I C46I C54I C53I -13.5(13) . . . . ?
C53I C54I C55I C56I 0.0 . . . . ?
C46I C54I C55I C56I -179.7(8) . . . . ?
C53I C54I C55I C64I 180.0 . . . . ?
C46I C54I C55I C64I 0.3(8) . . . . ?
C54I C55I C56I C61I 180.0 . . . . ?
C64I C55I C56I C61I 0.0 . . . . ?
C54I C55I C56I C51I 0.0 . . . . ?
C64I C55I C56I C51I 180.0 . . . . ?
C52I C51I C56I C55I 0.0 . . . . ?
C26I C51I C56I C55I 177.4(9) . . . . ?
C52I C51I C56I C61I 180.0 . . . . ?
C26I C51I C56I C61I -2.6(9) . . . . ?
C55I C56I C61I C62I 0.0 . . . . ?
C51I C56I C61I C62I 180.0 . . . . ?
C56I C61I C62I C63I 0.0 . . . . ?
C61I C62I C63I C64I 0.0 . . . . ?
C62I C63I C64I C55I 0.0 . . . . ?
C54I C55I C64I C63I 180.0 . . . . ?
C56I C55I C64I C63I 0.0 . . . . ?
N11L Cd10 N11J C12J 22.1(12) . . . . ?
N22O Cd10 N11J C12J -107.8(4) . . . . ?
N22L Cd10 N11J C12J 88.4(4) . . . . ?
N11O Cd10 N11J C12J -179.6(4) . . . . ?
N22J Cd10 N11J C12J -6.2(3) . . . . ?
N11L Cd10 N11J C16J -157.8(10) . . . . ?
N22O Cd10 N11J C16J 72.3(4) . . . . ?
N22L Cd10 N11J C16J -91.5(4) . . . . ?
N11O Cd10 N11J C16J 0.5(5) . . . . ?
N22J Cd10 N11J C16J 173.9(4) . . . . ?
C16J N11J C12J C23J -174.4(7) . . . . ?
Cd10 N11J C12J C23J 5.7(7) . . . . ?
C16J N11J C12J C13J 0.0 . . . . ?
Cd10 N11J C12J C13J -179.9(4) . . . . ?
C23J C12J C13J C14J 174.4(7) . . . . ?
N11J C12J C13J C14J 0.0 . . . . ?
C12J C13J C14J C15J 0.0 . . . . ?
C13J C14J C15J C16J 0.0 . . . . ?
C14J C15J C16J N11J 0.0 . . . . ?
C12J N11J C16J C15J 0.0 . . . . ?
Cd10 N11J C16J C15J 179.9(5) . . . . ?
C26J N21J N22J C23J 169.7(9) . . . . ?
C25J N21J N22J C23J 0.0 . . . . ?
C26J N21J N22J Cd10 -5.2(11) . . . . ?
C25J N21J N22J Cd10 -174.9(6) . . . . ?
N11L Cd10 N22J N21J 7.2(6) . . . . ?
N22O Cd10 N22J N21J -86.2(5) . . . . ?
N11J Cd10 N22J N21J -179.2(6) . . . . ?
N22L Cd10 N22J N21J 80.9(5) . . . . ?
N11O Cd10 N22J N21J -153.0(12) . . . . ?
N11L Cd10 N22J C23J -167.5(4) . . . . ?
N22O Cd10 N22J C23J 99.1(4) . . . . ?
N11J Cd10 N22J C23J 6.1(4) . . . . ?
N22L Cd10 N22J C23J -93.8(4) . . . . ?
N11O Cd10 N22J C23J 32.3(14) . . . . ?
C13J C12J C23J N22J -174.0(4) . . . . ?
N11J C12J C23J N22J 0.4(8) . . . . ?
C13J C12J C23J C24J 3.2(10) . . . . ?
N11J C12J C23J C24J 177.6(5) . . . . ?
N21J N22J C23J C12J 177.9(7) . . . . ?
Cd10 N22J C23J C12J -5.8(7) . . . . ?
N21J N22J C23J C24J 0.0 . . . . ?
Cd10 N22J C23J C24J 176.3(4) . . . . ?
C12J C23J C24J C25J -177.5(9) . . . . ?
N22J C23J C24J C25J 0.0 . . . . ?
C23J C24J C25J N21J 0.0 . . . . ?
C26J N21J C25J C24J -168.9(10) . . . . ?
N22J N21J C25J C24J 0.0 . . . . ?
N22J N21J C26J C51J -86.5(12) . . . . ?
C25J N21J C26J C51J 80.9(13) . . . . ?
N11K Cd11 N31J C32J 61.4(18) . . . . ?
N22R Cd11 N31J C32J -165.5(4) . . . . ?
N11R Cd11 N31J C32J -94.6(4) . . . . ?
N42J Cd11 N31J C32J -5.2(4) . . . . ?
N22K Cd11 N31J C32J 92.0(4) . . . . ?
N11K Cd11 N31J C36J -116.6(17) . . . . ?
N22R Cd11 N31J C36J 16.5(4) . . . . ?
N11R Cd11 N31J C36J 87.4(4) . . . . ?
N42J Cd11 N31J C36J 176.8(4) . . . . ?
N22K Cd11 N31J C36J -86.0(4) . . . . ?
C36J N31J C32J C43J -178.2(8) . . . . ?
Cd11 N31J C32J C43J 3.8(7) . . . . ?
C36J N31J C32J C33J 0.0 . . . . ?
Cd11 N31J C32J C33J -178.1(4) . . . . ?
C43J C32J C33J C34J 178.0(8) . . . . ?
N31J C32J C33J C34J 0.0 . . . . ?
C32J C33J C34J C35J 0.0 . . . . ?
C33J C34J C35J C36J 0.0 . . . . ?
C34J C35J C36J N31J 0.0 . . . . ?
C32J N31J C36J C35J 0.0 . . . . ?
Cd11 N31J C36J C35J 177.9(5) . . . . ?
C46J N41J N42J C43J -174.8(9) . . . . ?
C45J N41J N42J C43J 0.0 . . . . ?
C46J N41J N42J Cd11 8.0(10) . . . . ?
C45J N41J N42J Cd11 -177.2(6) . . . . ?
N11K Cd11 N42J C43J -164.3(4) . . . . ?
N22R Cd11 N42J C43J 54.5(7) . . . . ?
N11R Cd11 N42J C43J 100.7(4) . . . . ?
N31J Cd11 N42J C43J 5.7(4) . . . . ?
N22K Cd11 N42J C43J -90.2(4) . . . . ?
N11K Cd11 N42J N41J 12.8(6) . . . . ?
N22R Cd11 N42J N41J -128.4(7) . . . . ?
N11R Cd11 N42J N41J -82.2(6) . . . . ?
N31J Cd11 N42J N41J -177.2(6) . . . . ?
N22K Cd11 N42J N41J 86.9(6) . . . . ?
N31J C32J C43J N42J 2.0(9) . . . . ?
C33J C32J C43J N42J -176.1(5) . . . . ?
N31J C32J C43J C44J 176.4(5) . . . . ?
C33J C32J C43J C44J -1.7(10) . . . . ?
N41J N42J C43J C32J 175.4(8) . . . . ?
Cd11 N42J C43J C32J -6.6(8) . . . . ?
N41J N42J C43J C44J 0.0 . . . . ?
Cd11 N42J C43J C44J 178.0(4) . . . . ?
C32J C43J C44J C45J -175.1(9) . . . . ?
N42J C43J C44J C45J 0.0 . . . . ?
C46J N41J C45J C44J 173.4(11) . . . . ?
N42J N41J C45J C44J 0.0 . . . . ?
C43J C44J C45J N41J 0.0 . . . . ?
C45J N41J C46J C54J 91.9(13) . . . . ?
N42J N41J C46J C54J -95.1(11) . . . . ?
N21J C26J C51J C52J -3.2(13) . . . . ?
N21J C26J C51J C56J 170.6(7) . . . . ?
C26J C51J C52J C53J 173.9(8) . . . . ?
C56J C51J C52J C53J 0.0 . . . . ?
C51J C52J C53J C54J 0.0 . . . . ?
C52J C53J C54J C55J 0.0 . . . . ?
C52J C53J C54J C46J 176.9(8) . . . . ?
N41J C46J C54J C55J 169.1(8) . . . . ?
N41J C46J C54J C53J -7.9(14) . . . . ?
C53J C54J C55J C56J 0.0 . . . . ?
C46J C54J C55J C56J -177.1(8) . . . . ?
C53J C54J C55J C64J 180.0 . . . . ?
C46J C54J C55J C64J 2.9(8) . . . . ?
C54J C55J C56J C61J 180.0 . . . . ?
C64J C55J C56J C61J 0.0 . . . . ?
C54J C55J C56J C51J 0.0 . . . . ?
C64J C55J C56J C51J 180.0 . . . . ?
C26J C51J C56J C55J -173.5(8) . . . . ?
C52J C51J C56J C55J 0.0 . . . . ?
C26J C51J C56J C61J 6.5(8) . . . . ?
C52J C51J C56J C61J 180.0 . . . . ?
C55J C56J C61J C62J 0.0 . . . . ?
C51J C56J C61J C62J 180.0 . . . . ?
C56J C61J C62J C63J 0.0 . . . . ?
C61J C62J C63J C64J 0.0 . . . . ?
C62J C63J C64J C55J 0.0 . . . . ?
C56J C55J C64J C63J 0.0 . . . . ?
C54J C55J C64J C63J 180.0 . . . . ?
N22R Cd11 N11K C12K -103.4(5) . . . . ?
N11R Cd11 N11K C12K -174.6(4) . . . . ?
N31J Cd11 N11K C12K 29.4(18) . . . . ?
N42J Cd11 N11K C12K 92.9(4) . . . . ?
N22K Cd11 N11K C12K -2.5(4) . . . . ?
N22R Cd11 N11K C16K 72.8(5) . . . . ?
N11R Cd11 N11K C16K 1.6(5) . . . . ?
N31J Cd11 N11K C16K -154.5(16) . . . . ?
N42J Cd11 N11K C16K -90.9(5) . . . . ?
N22K Cd11 N11K C16K 173.6(5) . . . . ?
C16K N11K C12K C23K -177.9(8) . . . . ?
Cd11 N11K C12K C23K -1.6(8) . . . . ?
C16K N11K C12K C13K 0.0 . . . . ?
Cd11 N11K C12K C13K 176.3(5) . . . . ?
C23K C12K C13K C14K 177.9(8) . . . . ?
N11K C12K C13K C14K 0.0 . . . . ?
C12K C13K C14K C15K 0.0 . . . . ?
C13K C14K C15K C16K 0.0 . . . . ?
C14K C15K C16K N11K 0.0 . . . . ?
C12K N11K C16K C15K 0.0 . . . . ?
Cd11 N11K C16K C15K -176.0(5) . . . . ?
C25K N21K N22K C23K 0.0 . . . . ?
C26K N21K N22K C23K -179.3(9) . . . . ?
C25K N21K N22K Cd11 -173.1(6) . . . . ?
C26K N21K N22K Cd11 7.6(10) . . . . ?
N11K Cd11 N22K C23K 6.0(4) . . . . ?
N22R Cd11 N22K C23K 98.1(4) . . . . ?
N11R Cd11 N22K C23K 37.3(11) . . . . ?
N31J Cd11 N22K C23K -168.3(4) . . . . ?
N42J Cd11 N22K C23K -97.2(4) . . . . ?
N11K Cd11 N22K N21K 178.9(7) . . . . ?
N22R Cd11 N22K N21K -89.0(6) . . . . ?
N11R Cd11 N22K N21K -149.9(9) . . . . ?
N31J Cd11 N22K N21K 4.6(6) . . . . ?
N42J Cd11 N22K N21K 75.7(6) . . . . ?
C13K C12K C23K N22K -170.3(5) . . . . ?
N11K C12K C23K N22K 7.6(9) . . . . ?
C13K C12K C23K C24K 3.9(11) . . . . ?
N11K C12K C23K C24K -178.2(6) . . . . ?
N21K N22K C23K C12K 175.7(8) . . . . ?
Cd11 N22K C23K C12K -9.2(7) . . . . ?
N21K N22K C23K C24K 0.0 . . . . ?
Cd11 N22K C23K C24K 175.1(5) . . . . ?
C12K C23K C24K C25K -174.6(10) . . . . ?
N22K C23K C24K C25K 0.0 . . . . ?
C23K C24K C25K N21K 0.0 . . . . ?
N22K N21K C25K C24K 0.0 . . . . ?
C26K N21K C25K C24K 179.2(10) . . . . ?
N22K N21K C26K C51K -93.5(9) . . . . ?
C25K N21K C26K C51K 87.4(10) . . . . ?
N31L Cd12 N31K C32K 63.2(10) . . . . ?
N42K Cd12 N31K C32K -2.2(3) . . . . ?
N22X Cd12 N31K C32K -157.3(3) . . . . ?
N42L Cd12 N31K C32K 96.2(3) . . . . ?
N11X Cd12 N31K C32K -86.8(3) . . . . ?
N31L Cd12 N31K C36K -120.7(9) . . . . ?
N42K Cd12 N31K C36K 174.0(4) . . . . ?
N22X Cd12 N31K C36K 18.8(4) . . . . ?
N42L Cd12 N31K C36K -87.7(3) . . . . ?
N11X Cd12 N31K C36K 89.4(4) . . . . ?
C36K N31K C32K C43K -177.6(6) . . . . ?
Cd12 N31K C32K C43K -1.4(5) . . . . ?
C36K N31K C32K C33K 0.0 . . . . ?
Cd12 N31K C32K C33K 176.3(3) . . . . ?
C43K C32K C33K C34K 177.6(6) . . . . ?
N31K C32K C33K C34K 0.0 . . . . ?
C32K C33K C34K C35K 0.0 . . . . ?
C33K C34K C35K C36K 0.0 . . . . ?
C34K C35K C36K N31K 0.0 . . . . ?
C32K N31K C36K C35K 0.0 . . . . ?
Cd12 N31K C36K C35K -176.0(4) . . . . ?
C45K N41K N42K C43K 0.0 . . . . ?
C46K N41K N42K C43K -174.8(8) . . . . ?
C45K N41K N42K Cd12 -176.6(5) . . . . ?
C46K N41K N42K Cd12 8.6(9) . . . . ?
N31L Cd12 N42K N41K 15.1(5) . . . . ?
N31K Cd12 N42K N41K -178.4(5) . . . . ?
N22X Cd12 N42K N41K -103.9(7) . . . . ?
N42L Cd12 N42K N41K 88.2(5) . . . . ?
N11X Cd12 N42K N41K -78.5(5) . . . . ?
N31L Cd12 N42K C43K -161.3(4) . . . . ?
N31K Cd12 N42K C43K 5.2(3) . . . . ?
N22X Cd12 N42K C43K 79.7(7) . . . . ?
N42L Cd12 N42K C43K -88.2(3) . . . . ?
N11X Cd12 N42K C43K 105.1(3) . . . . ?
N31K C32K C43K C44K 179.1(4) . . . . ?
C33K C32K C43K C44K 1.5(8) . . . . ?
N31K C32K C43K N42K 6.4(7) . . . . ?
C33K C32K C43K N42K -171.2(4) . . . . ?
N41K N42K C43K C32K 174.4(6) . . . . ?
Cd12 N42K C43K C32K -8.1(6) . . . . ?
N41K N42K C43K C44K 0.0 . . . . ?
Cd12 N42K C43K C44K 177.4(4) . . . . ?
C32K C43K C44K C45K -173.2(8) . . . . ?
N42K C43K C44K C45K 0.0 . . . . ?
C43K C44K C45K N41K 0.0 . . . . ?
N42K N41K C45K C44K 0.0 . . . . ?
C46K N41K C45K C44K 174.1(9) . . . . ?
N42K N41K C46K C54K -97.3(9) . . . . ?
C45K N41K C46K C54K 89.2(10) . . . . ?
N21K C26K C51K C52K 2.1(11) . . . . ?
N21K C26K C51K C56K 174.0(6) . . . . ?
C56K C51K C52K C53K 0.0 . . . . ?
C26K C51K C52K C53K 171.5(7) . . . . ?
C51K C52K C53K C54K 0.0 . . . . ?
C52K C53K C54K C55K 0.0 . . . . ?
C52K C53K C54K C46K 179.3(8) . . . . ?
N41K C46K C54K C55K 173.1(7) . . . . ?
N41K C46K C54K C53K -6.2(12) . . . . ?
C53K C54K C55K C56K 0.0 . . . . ?
C46K C54K C55K C56K -179.3(7) . . . . ?
C53K C54K C55K C64K 180.0 . . . . ?
C46K C54K C55K C64K 0.7(7) . . . . ?
C54K C55K C56K C61K 180.0 . . . . ?
C64K C55K C56K C61K 0.0 . . . . ?
C54K C55K C56K C51K 0.0 . . . . ?
C64K C55K C56K C51K 180.0 . . . . ?
C52K C51K C56K C61K 180.0 . . . . ?
C26K C51K C56K C61K 7.8(7) . . . . ?
C52K C51K C56K C55K 0.0 . . . . ?
C26K C51K C56K C55K -172.2(7) . . . . ?
C55K C56K C61K C62K 0.0 . . . . ?
C51K C56K C61K C62K 180.0 . . . . ?
C56K C61K C62K C63K 0.0 . . . . ?
C61K C62K C63K C64K 0.0 . . . . ?
C62K C63K C64K C55K 0.0 . . . . ?
C54K C55K C64K C63K 180.0 . . . . ?
C56K C55K C64K C63K 0.0 . . . . ?
N22O Cd10 N11L C12L -162.6(4) . . . . ?
N11J Cd10 N11L C12L 67.0(11) . . . . ?
N22L Cd10 N11L C12L -2.5(3) . . . . ?
N11O Cd10 N11L C12L -91.4(4) . . . . ?
N22J Cd10 N11L C12L 93.6(3) . . . . ?
N22O Cd10 N11L C16L 16.2(4) . . . . ?
N11J Cd10 N11L C16L -114.3(11) . . . . ?
N22L Cd10 N11L C16L 176.2(4) . . . . ?
N11O Cd10 N11L C16L 87.4(4) . . . . ?
N22J Cd10 N11L C16L -87.6(3) . . . . ?
C16L N11L C12L C23L -179.8(6) . . . . ?
Cd10 N11L C12L C23L -1.0(6) . . . . ?
C16L N11L C12L C13L 0.0 . . . . ?
Cd10 N11L C12L C13L 178.8(4) . . . . ?
C23L C12L C13L C14L 179.8(6) . . . . ?
N11L C12L C13L C14L 0.0 . . . . ?
C12L C13L C14L C15L 0.0 . . . . ?
C13L C14L C15L C16L 0.0 . . . . ?
C14L C15L C16L N11L 0.0 . . . . ?
C12L N11L C16L C15L 0.0 . . . . ?
Cd10 N11L C16L C15L -178.7(4) . . . . ?
C26L N21L N22L C23L -168.8(8) . . . . ?
C25L N21L N22L C23L 0.0 . . . . ?
C26L N21L N22L Cd10 16.0(10) . . . . ?
C25L N21L N22L Cd10 -175.1(6) . . . . ?
N11L Cd10 N22L N21L -179.6(6) . . . . ?
N22O Cd10 N22L N21L -126.4(7) . . . . ?
N11J Cd10 N22L N21L 13.2(6) . . . . ?
N11O Cd10 N22L N21L -83.9(6) . . . . ?
N22J Cd10 N22L N21L 84.2(5) . . . . ?
N11L Cd10 N22L C23L 5.5(3) . . . . ?
N22O Cd10 N22L C23L 58.7(7) . . . . ?
N11J Cd10 N22L C23L -161.7(4) . . . . ?
N11O Cd10 N22L C23L 101.2(4) . . . . ?
N22J Cd10 N22L C23L -90.8(4) . . . . ?
C13L C12L C23L C24L 0.4(8) . . . . ?
N11L C12L C23L C24L -179.8(5) . . . . ?
C13L C12L C23L N22L -173.4(4) . . . . ?
N11L C12L C23L N22L 6.4(7) . . . . ?
N21L N22L C23L C12L 175.2(7) . . . . ?
Cd10 N22L C23L C12L -8.3(6) . . . . ?
N21L N22L C23L C24L 0.0 . . . . ?
Cd10 N22L C23L C24L 176.5(4) . . . . ?
C12L C23L C24L C25L -174.3(8) . . . . ?
N22L C23L C24L C25L 0.0 . . . . ?
C26L N21L C25L C24L 167.0(10) . . . . ?
N22L N21L C25L C24L 0.0 . . . . ?
C23L C24L C25L N21L 0.0 . . . . ?
N22L N21L C26L C51L -99.8(8) . . . . ?
C25L N21L C26L C51L 94.4(9) . . . . ?
N31K Cd12 N31L C32L 26.6(11) . . . . ?
N42K Cd12 N31L C32L 88.4(4) . . . . ?
N22X Cd12 N31L C32L -113.7(4) . . . . ?
N42L Cd12 N31L C32L -8.2(3) . . . . ?
N11X Cd12 N31L C32L 176.9(4) . . . . ?
N31K Cd12 N31L C36L -153.4(9) . . . . ?
N42K Cd12 N31L C36L -91.6(4) . . . . ?
N22X Cd12 N31L C36L 66.4(4) . . . . ?
N42L Cd12 N31L C36L 171.9(4) . . . . ?
N11X Cd12 N31L C36L -3.1(4) . . . . ?
C36L N31L C32L C43L -173.6(7) . . . . ?
Cd12 N31L C32L C43L 6.4(7) . . . . ?
C36L N31L C32L C33L 0.0 . . . . ?
Cd12 N31L C32L C33L -180.0(4) . . . . ?
C43L C32L C33L C34L 173.3(8) . . . . ?
N31L C32L C33L C34L 0.0 . . . . ?
C32L C33L C34L C35L 0.0 . . . . ?
C33L C34L C35L C36L 0.0 . . . . ?
C34L C35L C36L N31L 0.0 . . . . ?
C32L N31L C36L C35L 0.0 . . . . ?
Cd12 N31L C36L C35L 180.0(5) . . . . ?
C46L N41L N42L C43L 176.0(9) . . . . ?
C45L N41L N42L C43L 0.0 . . . . ?
C46L N41L N42L Cd12 1.7(11) . . . . ?
C45L N41L N42L Cd12 -174.2(7) . . . . ?
N31L Cd12 N42L N41L -177.2(7) . . . . ?
N31K Cd12 N42L N41L 11.1(6) . . . . ?
N42K Cd12 N42L N41L 83.2(6) . . . . ?
N22X Cd12 N42L N41L -91.5(6) . . . . ?
N11X Cd12 N42L N41L -157.8(8) . . . . ?
N31L Cd12 N42L C43L 8.7(4) . . . . ?
N31K Cd12 N42L C43L -163.0(4) . . . . ?
N42K Cd12 N42L C43L -90.9(4) . . . . ?
N22X Cd12 N42L C43L 94.4(4) . . . . ?
N11X Cd12 N42L C43L 28.1(10) . . . . ?
C33L C32L C43L N42L -171.1(4) . . . . ?
N31L C32L C43L N42L 2.4(9) . . . . ?
C33L C32L C43L C44L 2.2(10) . . . . ?
N31L C32L C43L C44L 175.7(5) . . . . ?
N41L N42L C43L C32L 174.6(8) . . . . ?
Cd12 N42L C43L C32L -9.3(7) . . . . ?
N41L N42L C43L C44L 0.0 . . . . ?
Cd12 N42L C43L C44L 176.0(5) . . . . ?
C32L C43L C44L C45L -174.0(9) . . . . ?
N42L C43L C44L C45L 0.0 . . . . ?
C43L C44L C45L N41L 0.0 . . . . ?
C46L N41L C45L C44L -175.5(10) . . . . ?
N42L N41L C45L C44L 0.0 . . . . ?
N42L N41L C46L C54L -85.0(10) . . . . ?
C45L N41L C46L C54L 90.0(10) . . . . ?
N21L C26L C51L C52L -7.2(10) . . . . ?
N21L C26L C51L C56L 172.2(6) . . . . ?
C56L C51L C52L C53L 0.0 . . . . ?
C26L C51L C52L C53L 179.4(6) . . . . ?
C51L C52L C53L C54L 0.0 . . . . ?
C52L C53L C54L C55L 0.0 . . . . ?
C52L C53L C54L C46L 177.5(6) . . . . ?
N41L C46L C54L C55L 174.2(6) . . . . ?
N41L C46L C54L C53L -3.3(10) . . . . ?
C53L C54L C55L C56L 0.0 . . . . ?
C46L C54L C55L C56L -177.5(6) . . . . ?
C53L C54L C55L C64L 180.0 . . . . ?
C46L C54L C55L C64L 2.5(6) . . . . ?
C54L C55L C56L C61L 180.0 . . . . ?
C64L C55L C56L C61L 0.0 . . . . ?
C54L C55L C56L C51L 0.0 . . . . ?
C64L C55L C56L C51L 180.0 . . . . ?
C52L C51L C56L C61L 180.0 . . . . ?
C26L C51L C56L C61L 0.6(6) . . . . ?
C52L C51L C56L C55L 0.0 . . . . ?
C26L C51L C56L C55L -179.4(6) . . . . ?
C55L C56L C61L C62L 0.0 . . . . ?
C51L C56L C61L C62L 180.0 . . . . ?
C56L C61L C62L C63L 0.0 . . . . ?
C61L C62L C63L C64L 0.0 . . . . ?
C62L C63L C64L C55L 0.0 . . . . ?
C54L C55L C64L C63L 180.0 . . . . ?
C56L C55L C64L C63L 0.0 . . . . ?
N11A Cd1 N11M C12M 91.8(3) . . . . ?
N22M Cd1 N11M C12M -3.7(3) . . . . ?
N11C Cd1 N11M C12M -95.9(3) . . . . ?
N22C Cd1 N11M C12M -166.5(3) . . . . ?
N22A Cd1 N11M C12M 59.2(8) . . . . ?
N11A Cd1 N11M C16M -89.0(3) . . . . ?
N22M Cd1 N11M C16M 175.6(4) . . . . ?
N11C Cd1 N11M C16M 83.4(3) . . . . ?
N22C Cd1 N11M C16M 12.7(3) . . . . ?
N22A Cd1 N11M C16M -121.5(7) . . . . ?
C16M N11M C12M C23M -176.3(6) . . . . ?
Cd1 N11M C12M C23M 3.0(5) . . . . ?
C16M N11M C12M C13M 0.0 . . . . ?
Cd1 N11M C12M C13M 179.3(3) . . . . ?
C23M C12M C13M C14M 176.2(6) . . . . ?
N11M C12M C13M C14M 0.0 . . . . ?
C12M C13M C14M C15M 0.0 . . . . ?
C13M C14M C15M C16M 0.0 . . . . ?
C14M C15M C16M N11M 0.0 . . . . ?
C12M N11M C16M C15M 0.0 . . . . ?
Cd1 N11M C16M C15M -179.2(4) . . . . ?
C26M N21M N22M C23M 172.9(7) . . . . ?
C25M N21M N22M C23M 0.0 . . . . ?
C26M N21M N22M Cd1 -1.0(8) . . . . ?
C25M N21M N22M Cd1 -173.8(5) . . . . ?
N11A Cd1 N22M C23M -90.5(3) . . . . ?
N11C Cd1 N22M C23M 98.2(3) . . . . ?
N22C Cd1 N22M C23M 45.4(5) . . . . ?
N11M Cd1 N22M C23M 4.0(3) . . . . ?
N22A Cd1 N22M C23M -162.9(3) . . . . ?
N11A Cd1 N22M N21M 83.0(4) . . . . ?
N11C Cd1 N22M N21M -88.3(4) . . . . ?
N22C Cd1 N22M N21M -141.2(4) . . . . ?
N11M Cd1 N22M N21M 177.4(5) . . . . ?
N22A Cd1 N22M N21M 10.5(5) . . . . ?
N11M C12M C23M N22M 0.7(6) . . . . ?
C13M C12M C23M N22M -175.6(3) . . . . ?
N11M C12M C23M C24M -178.4(4) . . . . ?
C13M C12M C23M C24M 5.4(8) . . . . ?
N21M N22M C23M C12M -179.3(6) . . . . ?
Cd1 N22M C23M C12M -4.1(5) . . . . ?
N21M N22M C23M C24M 0.0 . . . . ?
Cd1 N22M C23M C24M 175.2(4) . . . . ?
C12M C23M C24M C25M 179.1(7) . . . . ?
N22M C23M C24M C25M 0.0 . . . . ?
C23M C24M C25M N21M 0.0 . . . . ?
C26M N21M C25M C24M -172.3(8) . . . . ?
N22M N21M C25M C24M 0.0 . . . . ?
N22M N21M C26M C51M -80.7(8) . . . . ?
C25M N21M C26M C51M 90.6(8) . . . . ?
N42N Cd13 N31M C32M -104.2(5) . . . . ?
N42O Cd13 N31M C32M 66.2(9) . . . . ?
N42M Cd13 N31M C32M -3.5(3) . . . . ?
N31O Cd13 N31M C32M 92.5(4) . . . . ?
N31N Cd13 N31M C32M -176.0(4) . . . . ?
N42N Cd13 N31M C36M 81.6(5) . . . . ?
N42O Cd13 N31M C36M -107.9(9) . . . . ?
N42M Cd13 N31M C36M -177.7(4) . . . . ?
N31O Cd13 N31M C36M -81.6(4) . . . . ?
N31N Cd13 N31M C36M 9.9(5) . . . . ?
C36M N31M C32M C43M -178.8(7) . . . . ?
Cd13 N31M C32M C43M 6.8(6) . . . . ?
C36M N31M C32M C33M 0.0 . . . . ?
Cd13 N31M C32M C33M -174.4(4) . . . . ?
C43M C32M C33M C34M 178.8(7) . . . . ?
N31M C32M C33M C34M 0.0 . . . . ?
C32M C33M C34M C35M 0.0 . . . . ?
C33M C34M C35M C36M 0.0 . . . . ?
C34M C35M C36M N31M 0.0 . . . . ?
C32M N31M C36M C35M 0.0 . . . . ?
Cd13 N31M C36M C35M 173.9(5) . . . . ?
C46M N41M N42M C43M 171.1(8) . . . . ?
C45M N41M N42M C43M 0.0 . . . . ?
C46M N41M N42M Cd13 -11.2(10) . . . . ?
C45M N41M N42M Cd13 177.8(6) . . . . ?
N42N Cd13 N42M N41M -84.9(6) . . . . ?
N31M Cd13 N42M N41M -177.6(6) . . . . ?
N42O Cd13 N42M N41M 20.8(6) . . . . ?
N31O Cd13 N42M N41M 93.2(6) . . . . ?
N31N Cd13 N42M N41M -150.9(11) . . . . ?
N42N Cd13 N42M C43M 92.8(4) . . . . ?
N31M Cd13 N42M C43M 0.1(3) . . . . ?
N42O Cd13 N42M C43M -161.6(4) . . . . ?
N31O Cd13 N42M C43M -89.2(4) . . . . ?
N31N Cd13 N42M C43M 26.8(12) . . . . ?
N31M C32M C43M C44M 175.5(5) . . . . ?
C33M C32M C43M C44M -3.3(10) . . . . ?
N31M C32M C43M N42M -6.9(8) . . . . ?
C33M C32M C43M N42M 174.3(4) . . . . ?
N41M N42M C43M C32M -178.2(7) . . . . ?
Cd13 N42M C43M C32M 3.5(6) . . . . ?
N41M N42M C43M C44M 0.0 . . . . ?
Cd13 N42M C43M C44M -178.4(4) . . . . ?
C32M C43M C44M C45M 177.8(9) . . . . ?
N42M C43M C44M C45M 0.0 . . . . ?
C43M C44M C45M N41M 0.0 . . . . ?
C46M N41M C45M C44M -170.2(9) . . . . ?
N42M N41M C45M C44M 0.0 . . . . ?
N42M N41M C46M C54M -77.9(11) . . . . ?
C45M N41M C46M C54M 91.1(11) . . . . ?
N21M C26M C51M C52M -3.6(9) . . . . ?
N21M C26M C51M C56M 179.5(5) . . . . ?
C56M C51M C52M C53M 0.0 . . . . ?
C26M C51M C52M C53M -176.9(6) . . . . ?
C51M C52M C53M C54M 0.0 . . . . ?
C52M C53M C54M C55M 0.0 . . . . ?
C52M C53M C54M C46M 179.3(7) . . . . ?
N41M C46M C54M C53M 5.2(13) . . . . ?
N41M C46M C54M C55M -175.5(7) . . . . ?
C53M C54M C55M C56M 0.0 . . . . ?
C46M C54M C55M C56M -179.3(7) . . . . ?
C53M C54M C55M C64M 180.0 . . . . ?
C46M C54M C55M C64M 0.7(7) . . . . ?
C54M C55M C56M C61M 180.0 . . . . ?
C64M C55M C56M C61M 0.0 . . . . ?
C54M C55M C56M C51M 0.0 . . . . ?
C64M C55M C56M C51M 180.0 . . . . ?
C52M C51M C56M C61M 180.0 . . . . ?
C26M C51M C56M C61M -3.1(6) . . . . ?
C52M C51M C56M C55M 0.0 . . . . ?
C26M C51M C56M C55M 176.9(6) . . . . ?
C55M C56M C61M C62M 0.0 . . . . ?
C51M C56M C61M C62M 180.0 . . . . ?
C56M C61M C62M C63M 0.0 . . . . ?
C61M C62M C63M C64M 0.0 . . . . ?
C62M C63M C64M C55M 0.0 . . . . ?
C56M C55M C64M C63M 0.0 . . . . ?
C54M C55M C64M C63M 180.0 . . . . ?
N11F Cd4 N11N C12N 90.4(4) . . . . ?
N22D Cd4 N11N C12N -167.6(4) . . . . ?
N22N Cd4 N11N C12N -3.4(3) . . . . ?
N11D Cd4 N11N C12N -95.1(4) . . . . ?
N22F Cd4 N11N C12N 75.3(9) . . . . ?
N11F Cd4 N11N C16N -86.1(4) . . . . ?
N22D Cd4 N11N C16N 15.9(4) . . . . ?
N22N Cd4 N11N C16N -179.9(5) . . . . ?
N11D Cd4 N11N C16N 88.3(4) . . . . ?
N22F Cd4 N11N C16N -101.3(9) . . . . ?
C16N N11N C12N C23N -179.4(7) . . . . ?
Cd4 N11N C12N C23N 3.8(7) . . . . ?
C16N N11N C12N C13N 0.0 . . . . ?
Cd4 N11N C12N C13N -176.7(4) . . . . ?
C23N C12N C13N C14N 179.4(7) . . . . ?
N11N C12N C13N C14N 0.0 . . . . ?
C12N C13N C14N C15N 0.0 . . . . ?
C13N C14N C15N C16N 0.0 . . . . ?
C14N C15N C16N N11N 0.0 . . . . ?
C12N N11N C16N C15N 0.0 . . . . ?
Cd4 N11N C16N C15N 176.4(5) . . . . ?
C26N N21N N22N C23N 171.8(8) . . . . ?
C25N N21N N22N C23N 0.0 . . . . ?
C26N N21N N22N Cd4 -10.7(9) . . . . ?
C25N N21N N22N Cd4 177.5(5) . . . . ?
N11F Cd4 N22N N21N 95.5(5) . . . . ?
N22D Cd4 N22N N21N -133.8(6) . . . . ?
N11D Cd4 N22N N21N -79.2(5) . . . . ?
N11N Cd4 N22N N21N -174.6(5) . . . . ?
N22F Cd4 N22N N21N 22.6(5) . . . . ?
N11F Cd4 N22N C23N -87.1(4) . . . . ?
N22D Cd4 N22N C23N 43.6(7) . . . . ?
N11D Cd4 N22N C23N 98.2(3) . . . . ?
N11N Cd4 N22N C23N 2.8(3) . . . . ?
N22F Cd4 N22N C23N -160.0(3) . . . . ?
N11N C12N C23N C24N 173.4(5) . . . . ?
C13N C12N C23N C24N -6.0(10) . . . . ?
N11N C12N C23N N22N -1.3(8) . . . . ?
C13N C12N C23N N22N 179.2(4) . . . . ?
N21N N22N C23N C12N 176.1(7) . . . . ?
Cd4 N22N C23N C12N -1.9(6) . . . . ?
N21N N22N C23N C24N 0.0 . . . . ?
Cd4 N22N C23N C24N -178.0(4) . . . . ?
C12N C23N C24N C25N -175.1(9) . . . . ?
N22N C23N C24N C25N 0.0 . . . . ?
C23N C24N C25N N21N 0.0 . . . . ?
C26N N21N C25N C24N -171.0(9) . . . . ?
N22N N21N C25N C24N 0.0 . . . . ?
N22N N21N C26N C51N -75.4(11) . . . . ?
C25N N21N C26N C51N 94.5(10) . . . . ?
N42N Cd13 N31N C32N -2.2(4) . . . . ?
N31M Cd13 N31N C32N 93.5(4) . . . . ?
N42O Cd13 N31N C32N -103.7(4) . . . . ?
N42M Cd13 N31N C32N 68.0(12) . . . . ?
N31O Cd13 N31N C32N -175.4(4) . . . . ?
N42N Cd13 N31N C36N -177.4(6) . . . . ?
N31M Cd13 N31N C36N -81.7(5) . . . . ?
N42O Cd13 N31N C36N 81.2(5) . . . . ?
N42M Cd13 N31N C36N -107.1(12) . . . . ?
N31O Cd13 N31N C36N 9.5(5) . . . . ?
C36N N31N C32N C43N 180.0(9) . . . . ?
Cd13 N31N C32N C43N 4.6(8) . . . . ?
C36N N31N C32N C33N 0.0 . . . . ?
Cd13 N31N C32N C33N -175.4(5) . . . . ?
C43N C32N C33N C34N -179.9(10) . . . . ?
N31N C32N C33N C34N 0.0 . . . . ?
C32N C33N C34N C35N 0.0 . . . . ?
C33N C34N C35N C36N 0.0 . . . . ?
C34N C35N C36N N31N 0.0 . . . . ?
C32N N31N C36N C35N 0.0 . . . . ?
Cd13 N31N C36N C35N 174.9(5) . . . . ?
C46N N41N N42N C43N 179.7(3) . . . . ?
C45N N41N N42N C43N 0.0 . . . . ?
C46N N41N N42N Cd13 -3.9(7) . . . . ?
C45N N41N N42N Cd13 176.5(7) . . . . ?
N31M Cd13 N42N N41N 93.2(6) . . . . ?
N42O Cd13 N42N N41N -83.6(6) . . . . ?
N42M Cd13 N42N N41N 19.8(7) . . . . ?
N31O Cd13 N42N N41N -154.0(9) . . . . ?
N31N Cd13 N42N N41N -176.5(7) . . . . ?
N31M Cd13 N42N C43N -90.5(3) . . . . ?
N42O Cd13 N42N C43N 92.7(3) . . . . ?
N42M Cd13 N42N C43N -163.9(3) . . . . ?
N31O Cd13 N42N C43N 22.3(11) . . . . ?
N31N Cd13 N42N C43N -0.2(3) . . . . ?
N31N C32N C43N N42N -5.0(9) . . . . ?
C33N C32N C43N N42N 174.9(4) . . . . ?
N31N C32N C43N C44N 175.2(6) . . . . ?
C33N C32N C43N C44N -4.8(12) . . . . ?
N41N N42N C43N C32N -179.8(9) . . . . ?
Cd13 N42N C43N C32N 2.8(7) . . . . ?
N41N N42N C43N C44N 0.0 . . . . ?
Cd13 N42N C43N C44N -177.4(5) . . . . ?
C32N C43N C44N C45N 179.8(10) . . . . ?
N42N C43N C44N C45N 0.0 . . . . ?
C43N C44N C45N N41N 0.0 . . . . ?
C46N N41N C45N C44N -179.6(3) . . . . ?
N42N N41N C45N C44N 0.0 . . . . ?
N42N N41N C46N C54N -79.0(5) . . . . ?
C45N N41N C46N C54N 100.6(5) . . . . ?
N21N C26N C51N C52N -6.1(11) . . . . ?
N21N C26N C51N C56N 175.7(7) . . . . ?
C56N C51N C52N C53N 0.0 . . . . ?
C26N C51N C52N C53N -178.1(7) . . . . ?
C51N C52N C53N C54N 0.0 . . . . ?
C52N C53N C54N C55N 0.0 . . . . ?
C52N C53N C54N C46N 179.8(3) . . . . ?
N41N C46N C54N C55N -179.5(7) . . . . ?
N41N C46N C54N C53N 0.6(8) . . . . ?
C53N C54N C55N C56N 0.0 . . . . ?
C46N C54N C55N C56N -179.8(2) . . . . ?
C53N C54N C55N C64N 180.0 . . . . ?
C46N C54N C55N C64N 0.2(2) . . . . ?
C54N C55N C56N C61N 180.0 . . . . ?
C64N C55N C56N C61N 0.0 . . . . ?
C54N C55N C56N C51N 0.0 . . . . ?
C64N C55N C56N C51N 180.0 . . . . ?
C52N C51N C56N C55N 0.0 . . . . ?
C26N C51N C56N C55N 178.1(7) . . . . ?
C52N C51N C56N C61N 180.0 . . . . ?
C26N C51N C56N C61N -1.9(7) . . . . ?
C55N C56N C61N C62N 0.0 . . . . ?
C51N C56N C61N C62N 180.0 . . . . ?
C56N C61N C62N C63N 0.0 . . . . ?
C61N C62N C63N C64N 0.0 . . . . ?
C62N C63N C64N C55N 0.0 . . . . ?
C54N C55N C64N C63N 180.0 . . . . ?
C56N C55N C64N C63N 0.0 . . . . ?
N11L Cd10 N11O C12O -97.8(5) . . . . ?
N22O Cd10 N11O C12O -8.3(4) . . . . ?
N11J Cd10 N11O C12O 87.2(5) . . . . ?
N22L Cd10 N11O C12O -170.6(5) . . . . ?
N22J Cd10 N11O C12O 62.5(14) . . . . ?
N11L Cd10 N11O C16O 89.3(5) . . . . ?
N22O Cd10 N11O C16O 178.7(6) . . . . ?
N11J Cd10 N11O C16O -85.8(5) . . . . ?
N22L Cd10 N11O C16O 16.5(5) . . . . ?
N22J Cd10 N11O C16O -110.4(13) . . . . ?
C16O N11O C12O C23O -175.9(10) . . . . ?
Cd10 N11O C12O C23O 10.6(9) . . . . ?
C16O N11O C12O C13O 0.0 . . . . ?
Cd10 N11O C12O C13O -173.4(6) . . . . ?
C23O C12O C13O C14O 176.0(10) . . . . ?
N11O C12O C13O C14O 0.0 . . . . ?
C12O C13O C14O C15O 0.0 . . . . ?
C13O C14O C15O C16O 0.0 . . . . ?
C14O C15O C16O N11O 0.0 . . . . ?
C12O N11O C16O C15O 0.0 . . . . ?
Cd10 N11O C16O C15O 172.5(6) . . . . ?
C25O N21O N22O C23O 0.0 . . . . ?
C26O N21O N22O C23O 173.2(8) . . . . ?
C25O N21O N22O Cd10 -179.7(7) . . . . ?
C26O N21O N22O Cd10 -6.5(10) . . . . ?
N11L Cd10 N22O C23O 101.4(4) . . . . ?
N11J Cd10 N22O C23O -88.8(4) . . . . ?
N22L Cd10 N22O C23O 51.4(7) . . . . ?
N11O Cd10 N22O C23O 5.9(4) . . . . ?
N22J Cd10 N22O C23O -159.7(4) . . . . ?
N11L Cd10 N22O N21O -78.9(6) . . . . ?
N11J Cd10 N22O N21O 90.9(6) . . . . ?
N22L Cd10 N22O N21O -128.9(7) . . . . ?
N11O Cd10 N22O N21O -174.4(7) . . . . ?
N22J Cd10 N22O N21O 20.0(6) . . . . ?
C13O C12O C23O N22O 178.7(5) . . . . ?
N11O C12O C23O N22O -5.4(11) . . . . ?
C13O C12O C23O C24O -4.7(12) . . . . ?
N11O C12O C23O C24O 171.3(6) . . . . ?
N21O N22O C23O C12O 177.4(9) . . . . ?
Cd10 N22O C23O C12O -2.8(8) . . . . ?
N21O N22O C23O C24O 0.0 . . . . ?
Cd10 N22O C23O C24O 179.8(5) . . . . ?
C12O C23O C24O C25O -177.0(11) . . . . ?
N22O C23O C24O C25O 0.0 . . . . ?
C23O C24O C25O N21O 0.0 . . . . ?
N22O N21O C25O C24O 0.0 . . . . ?
C26O N21O C25O C24O -172.0(9) . . . . ?
N22O N21O C26O C51O -77.2(10) . . . . ?
C25O N21O C26O C51O 94.1(10) . . . . ?
N42N Cd13 N31O C32O 71.5(11) . . . . ?
N31M Cd13 N31O C32O -175.0(4) . . . . ?
N42O Cd13 N31O C32O -3.9(3) . . . . ?
N42M Cd13 N31O C32O -102.4(4) . . . . ?
N31N Cd13 N31O C32O 92.8(4) . . . . ?
N42N Cd13 N31O C36O -101.0(10) . . . . ?
N31M Cd13 N31O C36O 12.5(4) . . . . ?
N42O Cd13 N31O C36O -176.4(4) . . . . ?
N42M Cd13 N31O C36O 85.1(4) . . . . ?
N31N Cd13 N31O C36O -79.7(4) . . . . ?
C36O N31O C32O C43O 177.0(7) . . . . ?
Cd13 N31O C32O C43O 4.2(6) . . . . ?
C36O N31O C32O C33O 0.0 . . . . ?
Cd13 N31O C32O C33O -172.8(4) . . . . ?
C43O C32O C33O C34O -176.8(7) . . . . ?
N31O C32O C33O C34O 0.0 . . . . ?
C32O C33O C34O C35O 0.0 . . . . ?
C33O C34O C35O C36O 0.0 . . . . ?
C34O C35O C36O N31O 0.0 . . . . ?
C32O N31O C36O C35O 0.0 . . . . ?
Cd13 N31O C36O C35O 172.2(4) . . . . ?
C46O N41O N42O C43O 174.5(9) . . . . ?
C45O N41O N42O C43O 0.0 . . . . ?
C46O N41O N42O Cd13 -10.3(10) . . . . ?
C45O N41O N42O Cd13 175.2(6) . . . . ?
N42N Cd13 N42O N41O 26.2(6) . . . . ?
N31M Cd13 N42O N41O -144.0(8) . . . . ?
N42M Cd13 N42O N41O -78.7(5) . . . . ?
N31O Cd13 N42O N41O -171.9(6) . . . . ?
N31N Cd13 N42O N41O 98.8(6) . . . . ?
N42N Cd13 N42O C43O -158.8(5) . . . . ?
N31M Cd13 N42O C43O 31.0(10) . . . . ?
N42M Cd13 N42O C43O 96.3(4) . . . . ?
N31O Cd13 N42O C43O 3.1(3) . . . . ?
N31N Cd13 N42O C43O -86.2(4) . . . . ?
C33O C32O C43O C44O -11.7(9) . . . . ?
N31O C32O C43O C44O 171.4(5) . . . . ?
C33O C32O C43O N42O 175.6(4) . . . . ?
N31O C32O C43O N42O -1.3(8) . . . . ?
N41O N42O C43O C32O 174.2(7) . . . . ?
Cd13 N42O C43O C32O -2.3(6) . . . . ?
N41O N42O C43O C44O 0.0 . . . . ?
Cd13 N42O C43O C44O -176.5(4) . . . . ?
C32O C43O C44O C45O -173.4(8) . . . . ?
N42O C43O C44O C45O 0.0 . . . . ?
C46O N41O C45O C44O -174.1(9) . . . . ?
N42O N41O C45O C44O 0.0 . . . . ?
C43O C44O C45O N41O 0.0 . . . . ?
N42O N41O C46O C54O -74.9(10) . . . . ?
C45O N41O C46O C54O 98.4(10) . . . . ?
N21O C26O C51O C52O -1.3(11) . . . . ?
N21O C26O C51O C56O 179.5(6) . . . . ?
C56O C51O C52O C53O 0.0 . . . . ?
C26O C51O C52O C53O -179.1(7) . . . . ?
C51O C52O C53O C54O 0.0 . . . . ?
C52O C53O C54O C55O 0.0 . . . . ?
C52O C53O C54O C46O 179.0(7) . . . . ?
N41O C46O C54O C55O -178.0(6) . . . . ?
N41O C46O C54O C53O 3.0(11) . . . . ?
C53O C54O C55O C56O 0.0 . . . . ?
C46O C54O C55O C56O -179.1(7) . . . . ?
C53O C54O C55O C64O 180.0 . . . . ?
C46O C54O C55O C64O 0.9(7) . . . . ?
C54O C55O C56O C61O 180.0 . . . . ?
C64O C55O C56O C61O 0.0 . . . . ?
C54O C55O C56O C51O 0.0 . . . . ?
C64O C55O C56O C51O 180.0 . . . . ?
C52O C51O C56O C55O 0.0 . . . . ?
C26O C51O C56O C55O 179.2(7) . . . . ?
C52O C51O C56O C61O 180.0 . . . . ?
C26O C51O C56O C61O -0.8(7) . . . . ?
C55O C56O C61O C62O 0.0 . . . . ?
C51O C56O C61O C62O 180.0 . . . . ?
C56O C61O C62O C63O 0.0 . . . . ?
C61O C62O C63O C64O 0.0 . . . . ?
C62O C63O C64O C55O 0.0 . . . . ?
C56O C55O C64O C63O 0.0 . . . . ?
C54O C55O C64O C63O 180.0 . . . . ?
N11E Cd5 N11P C12P -97.1(3) . . . . ?
N31D Cd5 N11P C12P 88.3(3) . . . . ?
N22P Cd5 N11P C12P -3.3(3) . . . . ?
N22E Cd5 N11P C12P -168.0(3) . . . . ?
N42D Cd5 N11P C12P 60.3(9) . . . . ?
N11E Cd5 N11P C16P 88.4(4) . . . . ?
N31D Cd5 N11P C16P -86.3(4) . . . . ?
N22P Cd5 N11P C16P -177.9(4) . . . . ?
N22E Cd5 N11P C16P 17.4(4) . . . . ?
N42D Cd5 N11P C16P -114.2(9) . . . . ?
C16P N11P C12P C23P 179.0(7) . . . . ?
Cd5 N11P C12P C23P 4.3(6) . . . . ?
C16P N11P C12P C13P 0.0 . . . . ?
Cd5 N11P C12P C13P -174.8(4) . . . . ?
C23P C12P C13P C14P -179.0(7) . . . . ?
N11P C12P C13P C14P 0.0 . . . . ?
C12P C13P C14P C15P 0.0 . . . . ?
C13P C14P C15P C16P 0.0 . . . . ?
C14P C15P C16P N11P 0.0 . . . . ?
C12P N11P C16P C15P 0.0 . . . . ?
Cd5 N11P C16P C15P 174.3(4) . . . . ?
C26P N21P N22P C23P 169.8(9) . . . . ?
C25P N21P N22P C23P 0.0 . . . . ?
C26P N21P N22P Cd5 -14.6(10) . . . . ?
C25P N21P N22P Cd5 175.6(6) . . . . ?
N11E Cd5 N22P C23P 98.5(4) . . . . ?
N31D Cd5 N22P C23P -91.9(4) . . . . ?
N22E Cd5 N22P C23P 42.5(7) . . . . ?
N11P Cd5 N22P C23P 2.2(4) . . . . ?
N42D Cd5 N22P C23P -163.2(4) . . . . ?
N11E Cd5 N22P N21P -76.8(5) . . . . ?
N31D Cd5 N22P N21P 92.8(5) . . . . ?
N22E Cd5 N22P N21P -132.8(6) . . . . ?
N11P Cd5 N22P N21P -173.1(5) . . . . ?
N42D Cd5 N22P N21P 21.5(5) . . . . ?
N11P C12P C23P N22P -2.3(8) . . . . ?
C13P C12P C23P N22P 176.7(4) . . . . ?
N11P C12P C23P C24P 172.0(5) . . . . ?
C13P C12P C23P C24P -9.0(9) . . . . ?
N21P N22P C23P C12P 175.6(7) . . . . ?
Cd5 N22P C23P C12P -0.9(7) . . . . ?
N21P N22P C23P C24P 0.0 . . . . ?
Cd5 N22P C23P C24P -176.5(4) . . . . ?
C12P C23P C24P C25P -174.7(9) . . . . ?
N22P C23P C24P C25P 0.0 . . . . ?
C23P C24P C25P N21P 0.0 . . . . ?
C26P N21P C25P C24P -168.7(10) . . . . ?
N22P N21P C25P C24P 0.0 . . . . ?
N22P N21P C26P C51P -76.3(11) . . . . ?
C25P N21P C26P C51P 91.1(10) . . . . ?
N42P Cd14 N31P C32P -1.9(4) . . . . ?
N42R Cd14 N31P C32P 76.2(10) . . . . ?
N42Q Cd14 N31P C32P -101.9(4) . . . . ?
N31R Cd14 N31P C32P 95.3(4) . . . . ?
N31Q Cd14 N31P C32P -172.9(4) . . . . ?
N42P Cd14 N31P C36P -179.3(5) . . . . ?
N42R Cd14 N31P C36P -101.2(10) . . . . ?
N42Q Cd14 N31P C36P 80.7(5) . . . . ?
N31R Cd14 N31P C36P -82.1(5) . . . . ?
N31Q Cd14 N31P C36P 9.7(5) . . . . ?
C36P N31P C32P C43P 179.0(9) . . . . ?
Cd14 N31P C32P C43P 1.5(8) . . . . ?
C36P N31P C32P C33P 0.0 . . . . ?
Cd14 N31P C32P C33P -177.5(5) . . . . ?
C43P C32P C33P C34P -179.0(9) . . . . ?
N31P C32P C33P C34P 0.0 . . . . ?
C32P C33P C34P C35P 0.0 . . . . ?
C33P C34P C35P C36P 0.0 . . . . ?
C34P C35P C36P N31P 0.0 . . . . ?
C32P N31P C36P C35P 0.0 . . . . ?
Cd14 N31P C36P C35P 177.3(6) . . . . ?
C46P N41P N42P C43P 175.2(10) . . . . ?
C45P N41P N42P C43P 0.0 . . . . ?
C46P N41P N42P Cd14 -2.8(12) . . . . ?
C45P N41P N42P Cd14 -178.0(6) . . . . ?
N31P Cd14 N42P C43P 2.1(4) . . . . ?
N42R Cd14 N42P C43P -161.0(4) . . . . ?
N42Q Cd14 N42P C43P 95.0(4) . . . . ?
N31R Cd14 N42P C43P -88.3(4) . . . . ?
N31Q Cd14 N42P C43P 33.2(9) . . . . ?
N31P Cd14 N42P N41P -180.0(6) . . . . ?
N42R Cd14 N42P N41P 16.9(6) . . . . ?
N42Q Cd14 N42P N41P -87.1(6) . . . . ?
N31R Cd14 N42P N41P 89.5(6) . . . . ?
N31Q Cd14 N42P N41P -149.0(8) . . . . ?
C33P C32P C43P N42P 179.5(5) . . . . ?
N31P C32P C43P N42P 0.5(9) . . . . ?
C33P C32P C43P C44P -1.5(11) . . . . ?
N31P C32P C43P C44P 179.6(5) . . . . ?
N41P N42P C43P C32P 179.3(8) . . . . ?
Cd14 N42P C43P C32P -2.2(7) . . . . ?
N41P N42P C43P C44P 0.0 . . . . ?
Cd14 N42P C43P C44P 178.5(5) . . . . ?
C32P C43P C44P C45P -179.1(10) . . . . ?
N42P C43P C44P C45P 0.0 . . . . ?
C43P C44P C45P N41P 0.0 . . . . ?
C46P N41P C45P C44P -174.7(11) . . . . ?
N42P N41P C45P C44P 0.0 . . . . ?
N42P N41P C46P C54P -80.6(11) . . . . ?
C45P N41P C46P C54P 93.4(11) . . . . ?
N21P C26P C51P C52P -2.7(11) . . . . ?
N21P C26P C51P C56P 179.5(6) . . . . ?
C56P C51P C52P C53P 0.0 . . . . ?
C26P C51P C52P C53P -177.7(7) . . . . ?
C51P C52P C53P C54P 0.0 . . . . ?
C52P C53P C54P C55P 0.0 . . . . ?
C52P C53P C54P C46P 178.2(7) . . . . ?
N41P C46P C54P C53P 2.2(11) . . . . ?
N41P C46P C54P C55P -179.5(6) . . . . ?
C53P C54P C55P C56P 0.0 . . . . ?
C46P C54P C55P C56P -178.2(6) . . . . ?
C53P C54P C55P C64P 180.0 . . . . ?
C46P C54P C55P C64P 1.8(6) . . . . ?
C54P C55P C56P C61P 180.0 . . . . ?
C64P C55P C56P C61P 0.0 . . . . ?
C54P C55P C56P C51P 0.0 . . . . ?
C64P C55P C56P C51P 180.0 . . . . ?
C52P C51P C56P C61P 180.0 . . . . ?
C26P C51P C56P C61P -2.2(7) . . . . ?
C52P C51P C56P C55P 0.0 . . . . ?
C26P C51P C56P C55P 177.8(7) . . . . ?
C55P C56P C61P C62P 0.0 . . . . ?
C51P C56P C61P C62P 180.0 . . . . ?
C56P C61P C62P C63P 0.0 . . . . ?
C61P C62P C63P C64P 0.0 . . . . ?
C62P C63P C64P C55P 0.0 . . . . ?
C54P C55P C64P C63P 180.0 . . . . ?
C56P C55P C64P C63P 0.0 . . . . ?
N22Q Cd7 N11Q C12Q -5.6(4) . . . . ?
N11G Cd7 N11Q C12Q 88.4(4) . . . . ?
N11I Cd7 N11Q C12Q -98.4(4) . . . . ?
N22I Cd7 N11Q C12Q -169.8(4) . . . . ?
N22G Cd7 N11Q C12Q 75.4(11) . . . . ?
N22Q Cd7 N11Q C16Q -177.3(5) . . . . ?
N11G Cd7 N11Q C16Q -83.3(5) . . . . ?
N11I Cd7 N11Q C16Q 89.9(5) . . . . ?
N22I Cd7 N11Q C16Q 18.5(4) . . . . ?
N22G Cd7 N11Q C16Q -96.4(11) . . . . ?
C16Q N11Q C12Q C23Q -178.1(8) . . . . ?
Cd7 N11Q C12Q C23Q 9.8(7) . . . . ?
C16Q N11Q C12Q C13Q 0.0 . . . . ?
Cd7 N11Q C12Q C13Q -172.1(5) . . . . ?
C23Q C12Q C13Q C14Q 177.9(9) . . . . ?
N11Q C12Q C13Q C14Q 0.0 . . . . ?
C12Q C13Q C14Q C15Q 0.0 . . . . ?
C13Q C14Q C15Q C16Q 0.0 . . . . ?
C14Q C15Q C16Q N11Q 0.0 . . . . ?
C12Q N11Q C16Q C15Q 0.0 . . . . ?
Cd7 N11Q C16Q C15Q 171.4(5) . . . . ?
C25Q N21Q N22Q C23Q 0.0 . . . . ?
C26Q N21Q N22Q C23Q 175.5(8) . . . . ?
C25Q N21Q N22Q Cd7 172.4(7) . . . . ?
C26Q N21Q N22Q Cd7 -12.1(10) . . . . ?
N11G Cd7 N22Q C23Q -90.5(4) . . . . ?
N11I Cd7 N22Q C23Q 97.5(4) . . . . ?
N22I Cd7 N22Q C23Q 39.5(8) . . . . ?
N22G Cd7 N22Q C23Q -162.2(4) . . . . ?
N11Q Cd7 N22Q C23Q 0.5(4) . . . . ?
N11G Cd7 N22Q N21Q 97.6(6) . . . . ?
N11I Cd7 N22Q N21Q -74.4(6) . . . . ?
N22I Cd7 N22Q N21Q -132.4(7) . . . . ?
N22G Cd7 N22Q N21Q 25.9(6) . . . . ?
N11Q Cd7 N22Q N21Q -171.4(7) . . . . ?
N11Q C12Q C23Q N22Q -10.1(9) . . . . ?
C13Q C12Q C23Q N22Q 171.9(5) . . . . ?
N11Q C12Q C23Q C24Q 168.8(5) . . . . ?
C13Q C12Q C23Q C24Q -9.1(11) . . . . ?
N21Q N22Q C23Q C12Q 179.2(9) . . . . ?
Cd7 N22Q C23Q C12Q 5.1(8) . . . . ?
N21Q N22Q C23Q C24Q 0.0 . . . . ?
Cd7 N22Q C23Q C24Q -174.1(5) . . . . ?
C12Q C23Q C24Q C25Q -179.1(10) . . . . ?
N22Q C23Q C24Q C25Q 0.0 . . . . ?
N22Q N21Q C25Q C24Q 0.0 . . . . ?
C26Q N21Q C25Q C24Q -175.2(9) . . . . ?
C23Q C24Q C25Q N21Q 0.0 . . . . ?
C25Q N21Q C26Q C51Q 101.6(10) . . . . ?
N22Q N21Q C26Q C51Q -73.0(10) . . . . ?
N31P Cd14 N31Q C32Q 94.6(4) . . . . ?
N42P Cd14 N31Q C32Q 65.0(9) . . . . ?
N42R Cd14 N31Q C32Q -101.2(4) . . . . ?
N42Q Cd14 N31Q C32Q -1.2(3) . . . . ?
N31R Cd14 N31Q C32Q -172.7(4) . . . . ?
N31P Cd14 N31Q C36Q -81.7(4) . . . . ?
N42P Cd14 N31Q C36Q -111.2(8) . . . . ?
N42R Cd14 N31Q C36Q 82.6(4) . . . . ?
N42Q Cd14 N31Q C36Q -177.4(4) . . . . ?
N31R Cd14 N31Q C36Q 11.1(4) . . . . ?
C36Q N31Q C32Q C43Q 179.7(6) . . . . ?
Cd14 N31Q C32Q C43Q 3.3(6) . . . . ?
C36Q N31Q C32Q C33Q 0.0 . . . . ?
Cd14 N31Q C32Q C33Q -176.4(4) . . . . ?
C43Q C32Q C33Q C34Q -179.7(7) . . . . ?
N31Q C32Q C33Q C34Q 0.0 . . . . ?
C32Q C33Q C34Q C35Q 0.0 . . . . ?
C33Q C34Q C35Q C36Q 0.0 . . . . ?
C34Q C35Q C36Q N31Q 0.0 . . . . ?
C32Q N31Q C36Q C35Q 0.0 . . . . ?
Cd14 N31Q C36Q C35Q 176.2(4) . . . . ?
C46Q N41Q N42Q C43Q 171.2(8) . . . . ?
C45Q N41Q N42Q C43Q 0.0 . . . . ?
C46Q N41Q N42Q Cd14 -12.6(9) . . . . ?
C45Q N41Q N42Q Cd14 176.2(6) . . . . ?
N31P Cd14 N42Q C43Q -90.8(4) . . . . ?
N42P Cd14 N42Q C43Q -164.5(4) . . . . ?
N42R Cd14 N42Q C43Q 89.8(4) . . . . ?
N31R Cd14 N42Q C43Q 25.5(9) . . . . ?
N31Q Cd14 N42Q C43Q -1.0(3) . . . . ?
N31P Cd14 N42Q N41Q 93.2(5) . . . . ?
N42P Cd14 N42Q N41Q 19.4(6) . . . . ?
N42R Cd14 N42Q N41Q -86.3(5) . . . . ?
N31R Cd14 N42Q N41Q -150.5(7) . . . . ?
N31Q Cd14 N42Q N41Q -177.1(6) . . . . ?
N31Q C32Q C43Q C44Q 176.2(5) . . . . ?
C33Q C32Q C43Q C44Q -4.1(9) . . . . ?
N31Q C32Q C43Q N42Q -4.5(7) . . . . ?
C33Q C32Q C43Q N42Q 175.2(4) . . . . ?
N41Q N42Q C43Q C32Q -179.5(7) . . . . ?
Cd14 N42Q C43Q C32Q 3.4(6) . . . . ?
N41Q N42Q C43Q C44Q 0.0 . . . . ?
Cd14 N42Q C43Q C44Q -177.1(4) . . . . ?
C32Q C43Q C44Q C45Q 179.4(8) . . . . ?
N42Q C43Q C44Q C45Q 0.0 . . . . ?
C46Q N41Q C45Q C44Q -170.3(9) . . . . ?
N42Q N41Q C45Q C44Q 0.0 . . . . ?
C43Q C44Q C45Q N41Q 0.0 . . . . ?
C45Q N41Q C46Q C54Q 92.3(9) . . . . ?
N42Q N41Q C46Q C54Q -76.9(10) . . . . ?
N21Q C26Q C51Q C52Q -9.4(12) . . . . ?
N21Q C26Q C51Q C56Q 174.0(7) . . . . ?
C56Q C51Q C52Q C53Q 0.0 . . . . ?
C26Q C51Q C52Q C53Q -176.5(8) . . . . ?
C51Q C52Q C53Q C54Q 0.0 . . . . ?
C52Q C53Q C54Q C55Q 0.0 . . . . ?
C52Q C53Q C54Q C46Q 179.7(6) . . . . ?
N41Q C46Q C54Q C55Q 179.6(6) . . . . ?
N41Q C46Q C54Q C53Q -0.1(10) . . . . ?
C53Q C54Q C55Q C56Q 0.0 . . . . ?
C46Q C54Q C55Q C56Q -179.7(6) . . . . ?
C53Q C54Q C55Q C64Q 180.0 . . . . ?
C46Q C54Q C55Q C64Q 0.3(6) . . . . ?
C54Q C55Q C56Q C61Q 180.0 . . . . ?
C64Q C55Q C56Q C61Q 0.0 . . . . ?
C54Q C55Q C56Q C51Q 0.0 . . . . ?
C64Q C55Q C56Q C51Q 180.0 . . . . ?
C52Q C51Q C56Q C55Q 0.0 . . . . ?
C26Q C51Q C56Q C55Q 176.7(7) . . . . ?
C52Q C51Q C56Q C61Q 180.0 . . . . ?
C26Q C51Q C56Q C61Q -3.3(7) . . . . ?
C55Q C56Q C61Q C62Q 0.0 . . . . ?
C51Q C56Q C61Q C62Q 180.0 . . . . ?
C56Q C61Q C62Q C63Q 0.0 . . . . ?
C61Q C62Q C63Q C64Q 0.0 . . . . ?
C62Q C63Q C64Q C55Q 0.0 . . . . ?
C54Q C55Q C64Q C63Q 180.0 . . . . ?
C56Q C55Q C64Q C63Q 0.0 . . . . ?
N11K Cd11 N11R C12R 91.6(4) . . . . ?
N22R Cd11 N11R C12R -2.8(4) . . . . ?
N31J Cd11 N11R C12R -92.7(4) . . . . ?
N42J Cd11 N11R C12R -162.8(4) . . . . ?
N22K Cd11 N11R C12R 61.9(11) . . . . ?
N11K Cd11 N11R C16R -83.7(5) . . . . ?
N22R Cd11 N11R C16R -178.1(5) . . . . ?
N31J Cd11 N11R C16R 92.0(4) . . . . ?
N42J Cd11 N11R C16R 21.9(5) . . . . ?
N22K Cd11 N11R C16R -113.4(10) . . . . ?
C16R N11R C12R C23R 178.8(8) . . . . ?
Cd11 N11R C12R C23R 3.3(7) . . . . ?
C16R N11R C12R C13R 0.0 . . . . ?
Cd11 N11R C12R C13R -175.5(5) . . . . ?
C23R C12R C13R C14R -178.9(8) . . . . ?
N11R C12R C13R C14R 0.0 . . . . ?
C12R C13R C14R C15R 0.0 . . . . ?
C13R C14R C15R C16R 0.0 . . . . ?
C14R C15R C16R N11R 0.0 . . . . ?
C12R N11R C16R C15R 0.0 . . . . ?
Cd11 N11R C16R C15R 175.1(5) . . . . ?
C26R N21R N22R C23R 175.2(8) . . . . ?
C25R N21R N22R C23R 0.0 . . . . ?
C26R N21R N22R Cd11 -6.7(9) . . . . ?
C25R N21R N22R Cd11 178.1(6) . . . . ?
N11K Cd11 N22R C23R -90.7(4) . . . . ?
N11R Cd11 N22R C23R 2.1(4) . . . . ?
N31J Cd11 N22R C23R 97.0(4) . . . . ?
N42J Cd11 N22R C23R 51.9(7) . . . . ?
N22K Cd11 N22R C23R -163.6(4) . . . . ?
N11K Cd11 N22R N21R 91.4(6) . . . . ?
N11R Cd11 N22R N21R -175.8(6) . . . . ?
N31J Cd11 N22R N21R -80.9(5) . . . . ?
N42J Cd11 N22R N21R -126.0(6) . . . . ?
N22K Cd11 N22R N21R 18.4(6) . . . . ?
C13R C12R C23R N22R 177.5(4) . . . . ?
N11R C12R C23R N22R -1.4(8) . . . . ?
C13R C12R C23R C24R -6.3(10) . . . . ?
N11R C12R C23R C24R 174.8(5) . . . . ?
N21R N22R C23R C12R 177.2(7) . . . . ?
Cd11 N22R C23R C12R -1.3(7) . . . . ?
N21R N22R C23R C24R 0.0 . . . . ?
Cd11 N22R C23R C24R -178.5(4) . . . . ?
C12R C23R C24R C25R -176.5(9) . . . . ?
N22R C23R C24R C25R 0.0 . . . . ?
C23R C24R C25R N21R 0.0 . . . . ?
C26R N21R C25R C24R -174.7(9) . . . . ?
N22R N21R C25R C24R 0.0 . . . . ?
N22R N21R C26R C51R -80.4(10) . . . . ?
C25R N21R C26R C51R 93.7(9) . . . . ?
N31P Cd14 N31R C32R -178.7(4) . . . . ?
N42P Cd14 N31R C32R -105.5(4) . . . . ?
N42R Cd14 N31R C32R -4.4(3) . . . . ?
N42Q Cd14 N31R C32R 64.5(9) . . . . ?
N31Q Cd14 N31R C32R 89.5(3) . . . . ?
N31P Cd14 N31R C36R 6.7(4) . . . . ?
N42P Cd14 N31R C36R 79.9(4) . . . . ?
N42R Cd14 N31R C36R -179.0(4) . . . . ?
N42Q Cd14 N31R C36R -110.1(8) . . . . ?
N31Q Cd14 N31R C36R -85.1(4) . . . . ?
C36R N31R C32R C43R -177.4(6) . . . . ?
Cd14 N31R C32R C43R 7.8(6) . . . . ?
C36R N31R C32R C33R 0.0 . . . . ?
Cd14 N31R C32R C33R -174.8(4) . . . . ?
C43R C32R C33R C34R 177.3(7) . . . . ?
N31R C32R C33R C34R 0.0 . . . . ?
C32R C33R C34R C35R 0.0 . . . . ?
C33R C34R C35R C36R 0.0 . . . . ?
C34R C35R C36R N31R 0.0 . . . . ?
C32R N31R C36R C35R 0.0 . . . . ?
Cd14 N31R C36R C35R 174.4(4) . . . . ?
C46R N41R N42R C43R 170.9(8) . . . . ?
C45R N41R N42R C43R 0.0 . . . . ?
C46R N41R N42R Cd14 -11.5(9) . . . . ?
C45R N41R N42R Cd14 177.6(5) . . . . ?
N31P Cd14 N42R C43R 20.9(11) . . . . ?
N42P Cd14 N42R C43R 94.5(3) . . . . ?
N42Q Cd14 N42R C43R -161.1(3) . . . . ?
N31R Cd14 N42R C43R 0.7(3) . . . . ?
N31Q Cd14 N42R C43R -89.7(3) . . . . ?
N31P Cd14 N42R N41R -156.7(9) . . . . ?
N42P Cd14 N42R N41R -83.0(5) . . . . ?
N42Q Cd14 N42R N41R 21.4(5) . . . . ?
N31R Cd14 N42R N41R -176.9(5) . . . . ?
N31Q Cd14 N42R N41R 92.7(5) . . . . ?
C33R C32R C43R C44R -2.8(8) . . . . ?
N31R C32R C43R C44R 174.5(4) . . . . ?
C33R C32R C43R N42R 175.2(4) . . . . ?
N31R C32R C43R N42R -7.5(7) . . . . ?
N41R N42R C43R C32R -178.4(7) . . . . ?
Cd14 N42R C43R C32R 3.3(6) . . . . ?
N41R N42R C43R C44R 0.0 . . . . ?
Cd14 N42R C43R C44R -178.3(4) . . . . ?
C32R C43R C44R C45R 178.2(8) . . . . ?
N42R C43R C44R C45R 0.0 . . . . ?
C46R N41R C45R C44R -170.2(8) . . . . ?
N42R N41R C45R C44R 0.0 . . . . ?
C43R C44R C45R N41R 0.0 . . . . ?
C45R N41R C46R C54R 89.6(10) . . . . ?
N42R N41R C46R C54R -79.3(10) . . . . ?
N21R C26R C51R C52R -2.8(11) . . . . ?
N21R C26R C51R C56R -179.5(6) . . . . ?
C56R C51R C52R C53R 0.0 . . . . ?
C26R C51R C52R C53R -176.6(6) . . . . ?
C51R C52R C53R C54R 0.0 . . . . ?
C52R C53R C54R C55R 0.0 . . . . ?
C52R C53R C54R C46R 179.3(7) . . . . ?
N41R C46R C54R C53R 2.8(12) . . . . ?
N41R C46R C54R C55R -178.0(6) . . . . ?
C53R C54R C55R C64R 180.0 . . . . ?
C46R C54R C55R C64R 0.7(7) . . . . ?
C53R C54R C55R C56R 0.0 . . . . ?
C46R C54R C55R C56R -179.3(7) . . . . ?
C52R C51R C56R C61R 180.0 . . . . ?
C26R C51R C56R C61R -3.3(6) . . . . ?
C52R C51R C56R C55R 0.0 . . . . ?
C26R C51R C56R C55R 176.7(6) . . . . ?
C64R C55R C56R C61R 0.0 . . . . ?
C54R C55R C56R C61R 180.0 . . . . ?
C64R C55R C56R C51R 180.0 . . . . ?
C54R C55R C56R C51R 0.0 . . . . ?
C51R C56R C61R C62R 180.0 . . . . ?
C55R C56R C61R C62R 0.0 . . . . ?
C56R C61R C62R C63R 0.0 . . . . ?
C61R C62R C63R C64R 0.0 . . . . ?
C62R C63R C64R C55R 0.0 . . . . ?
C54R C55R C64R C63R 180.0 . . . . ?
C56R C55R C64R C63R 0.0 . . . . ?
N31C Cd3 N11S C12S 89.3(4) . . . . ?
N31B Cd3 N11S C12S -94.5(4) . . . . ?
N22S Cd3 N11S C12S -2.5(3) . . . . ?
N42B Cd3 N11S C12S -166.6(4) . . . . ?
N42C Cd3 N11S C12S 63.5(11) . . . . ?
N31C Cd3 N11S C16S -83.7(4) . . . . ?
N31B Cd3 N11S C16S 92.5(4) . . . . ?
N22S Cd3 N11S C16S -175.4(5) . . . . ?
N42B Cd3 N11S C16S 20.4(4) . . . . ?
N42C Cd3 N11S C16S -109.5(10) . . . . ?
C16S N11S C12S C23S -179.9(8) . . . . ?
Cd3 N11S C12S C23S 6.8(7) . . . . ?
C16S N11S C12S C13S 0.0 . . . . ?
Cd3 N11S C12S C13S -173.3(4) . . . . ?
C23S C12S C13S C14S 179.9(8) . . . . ?
N11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S N11S 0.0 . . . . ?
C12S N11S C16S C15S 0.0 . . . . ?
Cd3 N11S C16S C15S 172.6(5) . . . . ?
C26S N21S N22S C23S 174.6(8) . . . . ?
C25S N21S N22S C23S 0.0 . . . . ?
C26S N21S N22S Cd3 -14.2(9) . . . . ?
C25S N21S N22S Cd3 171.2(6) . . . . ?
N31C Cd3 N22S C23S -96.6(4) . . . . ?
N31B Cd3 N22S C23S 93.6(4) . . . . ?
N42B Cd3 N22S C23S 37.4(7) . . . . ?
N11S Cd3 N22S C23S -1.8(4) . . . . ?
N42C Cd3 N22S C23S -168.8(4) . . . . ?
N31C Cd3 N22S N21S 92.7(5) . . . . ?
N31B Cd3 N22S N21S -77.1(5) . . . . ?
N42B Cd3 N22S N21S -133.3(6) . . . . ?
N11S Cd3 N22S N21S -172.5(6) . . . . ?
N42C Cd3 N22S N21S 20.5(5) . . . . ?
N11S C12S C23S C24S 170.4(5) . . . . ?
C13S C12S C23S C24S -9.5(10) . . . . ?
N11S C12S C23S N22S -8.8(9) . . . . ?
C13S C12S C23S N22S 171.3(4) . . . . ?
N21S N22S C23S C12S 179.4(8) . . . . ?
Cd3 N22S C23S C12S 6.3(7) . . . . ?
N21S N22S C23S C24S 0.0 . . . . ?
Cd3 N22S C23S C24S -173.1(4) . . . . ?
C12S C23S C24S C25S -179.3(9) . . . . ?
N22S C23S C24S C25S 0.0 . . . . ?
C26S N21S C25S C24S -173.9(10) . . . . ?
N22S N21S C25S C24S 0.0 . . . . ?
C23S C24S C25S N21S 0.0 . . . . ?
C25S N21S C26S C51S 96.1(10) . . . . ?
N22S N21S C26S C51S -77.0(10) . . . . ?
N42S Cd15 N31S C32S -5.1(4) . . . . ?
N42U Cd15 N31S C32S -110.0(4) . . . . ?
N42T Cd15 N31S C32S 65.1(11) . . . . ?
N31U Cd15 N31S C32S 178.6(4) . . . . ?
N31T Cd15 N31S C32S 88.0(4) . . . . ?
N42S Cd15 N31S C36S -179.3(6) . . . . ?
N42U Cd15 N31S C36S 75.8(5) . . . . ?
N42T Cd15 N31S C36S -109.1(11) . . . . ?
N31U Cd15 N31S C36S 4.4(5) . . . . ?
N31T Cd15 N31S C36S -86.3(5) . . . . ?
C36S N31S C32S C43S 179.9(10) . . . . ?
Cd15 N31S C32S C43S 5.4(9) . . . . ?
C36S N31S C32S C33S 0.0 . . . . ?
Cd15 N31S C32S C33S -174.6(5) . . . . ?
C43S C32S C33S C34S -179.9(10) . . . . ?
N31S C32S C33S C34S 0.0 . . . . ?
C32S C33S C34S C35S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C34S C35S C36S N31S 0.0 . . . . ?
C32S N31S C36S C35S 0.0 . . . . ?
Cd15 N31S C36S C35S 173.9(5) . . . . ?
C46S N41S N42S C43S 170.4(10) . . . . ?
C45S N41S N42S C43S 0.0 . . . . ?
C46S N41S N42S Cd15 -8.6(11) . . . . ?
C45S N41S N42S Cd15 -179.0(6) . . . . ?
N42U Cd15 N42S N41S -85.1(6) . . . . ?
N42T Cd15 N42S N41S 21.0(7) . . . . ?
N31U Cd15 N42S N41S -164.9(8) . . . . ?
N31S Cd15 N42S N41S -176.5(7) . . . . ?
N31T Cd15 N42S N41S 93.1(6) . . . . ?
N42U Cd15 N42S C43S 96.0(5) . . . . ?
N42T Cd15 N42S C43S -158.0(4) . . . . ?
N31U Cd15 N42S C43S 16.1(10) . . . . ?
N31S Cd15 N42S C43S 4.5(4) . . . . ?
N31T Cd15 N42S C43S -85.8(5) . . . . ?
N31S C32S C43S C44S 175.0(6) . . . . ?
C33S C32S C43S C44S -5.1(13) . . . . ?
N31S C32S C43S N42S -1.2(11) . . . . ?
C33S C32S C43S N42S 178.7(5) . . . . ?
N41S N42S C43S C32S 177.1(10) . . . . ?
Cd15 N42S C43S C32S -3.7(9) . . . . ?
N41S N42S C43S C44S 0.0 . . . . ?
Cd15 N42S C43S C44S 179.2(5) . . . . ?
C32S C43S C44S C45S -176.5(12) . . . . ?
N42S C43S C44S C45S 0.0 . . . . ?
C43S C44S C45S N41S 0.0 . . . . ?
C46S N41S C45S C44S -169.1(11) . . . . ?
N42S N41S C45S C44S 0.0 . . . . ?
N42S N41S C46S C54S -82.4(13) . . . . ?
C45S N41S C46S C54S 85.5(13) . . . . ?
N21S C26S C51S C52S -3.7(10) . . . . ?
N21S C26S C51S C56S 179.6(6) . . . . ?
C56S C51S C52S C53S 0.0 . . . . ?
C26S C51S C52S C53S -176.9(6) . . . . ?
C51S C52S C53S C54S 0.0 . . . . ?
C52S C53S C54S C55S 0.0 . . . . ?
C52S C53S C54S C46S 175.6(8) . . . . ?
N41S C46S C54S C55S -178.0(10) . . . . ?
N41S C46S C54S C53S 6.1(15) . . . . ?
C53S C54S C55S C56S 0.0 . . . . ?
C46S C54S C55S C56S -176.1(7) . . . . ?
C53S C54S C55S C64S 180.0 . . . . ?
C46S C54S C55S C64S 3.9(7) . . . . ?
C54S C55S C56S C61S 180.0 . . . . ?
C64S C55S C56S C61S 0.0 . . . . ?
C54S C55S C56S C51S 0.0 . . . . ?
C64S C55S C56S C51S 180.0 . . . . ?
C52S C51S C56S C55S 0.0 . . . . ?
C26S C51S C56S C55S 176.6(7) . . . . ?
C52S C51S C56S C61S 180.0 . . . . ?
C26S C51S C56S C61S -3.4(7) . . . . ?
C55S C56S C61S C62S 0.0 . . . . ?
C51S C56S C61S C62S 180.0 . . . . ?
C56S C61S C62S C63S 0.0 . . . . ?
C61S C62S C63S C64S 0.0 . . . . ?
C62S C63S C64S C55S 0.0 . . . . ?
C54S C55S C64S C63S 180.0 . . . . ?
C56S C55S C64S C63S 0.0 . . . . ?
N31E Cd6 N11T C12T 89.2(4) . . . . ?
N31F Cd6 N11T C12T -99.0(3) . . . . ?
N22T Cd6 N11T C12T -5.2(3) . . . . ?
N42F Cd6 N11T C12T -169.5(3) . . . . ?
N42E Cd6 N11T C12T 67.7(9) . . . . ?
N31E Cd6 N11T C16T -90.0(4) . . . . ?
N31F Cd6 N11T C16T 81.7(4) . . . . ?
N22T Cd6 N11T C16T 175.5(4) . . . . ?
N42F Cd6 N11T C16T 11.2(4) . . . . ?
N42E Cd6 N11T C16T -111.6(8) . . . . ?
C16T N11T C12T C23T -177.5(7) . . . . ?
Cd6 N11T C12T C23T 3.2(6) . . . . ?
C16T N11T C12T C13T 0.0 . . . . ?
Cd6 N11T C12T C13T -179.3(4) . . . . ?
C23T C12T C13T C14T 177.4(7) . . . . ?
N11T C12T C13T C14T 0.0 . . . . ?
C12T C13T C14T C15T 0.0 . . . . ?
C13T C14T C15T C16T 0.0 . . . . ?
C14T C15T C16T N11T 0.0 . . . . ?
C12T N11T C16T C15T 0.0 . . . . ?
Cd6 N11T C16T C15T 179.2(5) . . . . ?
C26T N21T N22T C23T 173.0(7) . . . . ?
C25T N21T N22T C23T 0.0 . . . . ?
C26T N21T N22T Cd6 -0.4(8) . . . . ?
C25T N21T N22T Cd6 -173.4(5) . . . . ?
N31E Cd6 N22T C23T -85.3(3) . . . . ?
N31F Cd6 N22T C23T 102.8(3) . . . . ?
N42F Cd6 N22T C23T 45.5(6) . . . . ?
N42E Cd6 N22T C23T -157.9(3) . . . . ?
N11T Cd6 N22T C23T 6.7(3) . . . . ?
N31E Cd6 N22T N21T 87.7(5) . . . . ?
N31F Cd6 N22T N21T -84.2(4) . . . . ?
N42F Cd6 N22T N21T -141.5(5) . . . . ?
N42E Cd6 N22T N21T 15.1(5) . . . . ?
N11T Cd6 N22T N21T 179.7(5) . . . . ?
N11T C12T C23T N22T 3.0(7) . . . . ?
C13T C12T C23T N22T -174.5(4) . . . . ?
N11T C12T C23T C24T 179.5(5) . . . . ?
C13T C12T C23T C24T 2.0(9) . . . . ?
N21T N22T C23T C12T 177.3(7) . . . . ?
Cd6 N22T C23T C12T -7.9(6) . . . . ?
N21T N22T C23T C24T 0.0 . . . . ?
Cd6 N22T C23T C24T 174.8(4) . . . . ?
C12T C23T C24T C25T -176.7(8) . . . . ?
N22T C23T C24T C25T 0.0 . . . . ?
C23T C24T C25T N21T 0.0 . . . . ?
C26T N21T C25T C24T -172.6(8) . . . . ?
N22T N21T C25T C24T 0.0 . . . . ?
N22T N21T C26T C51T -81.4(9) . . . . ?
C25T N21T C26T C51T 90.2(9) . . . . ?
N42S Cd15 N31T C32T -105.9(5) . . . . ?
N42U Cd15 N31T C32T 69.0(8) . . . . ?
N42T Cd15 N31T C32T -4.2(3) . . . . ?
N31U Cd15 N31T C32T 92.4(3) . . . . ?
N31S Cd15 N31T C32T -176.9(4) . . . . ?
N42S Cd15 N31T C36T 78.2(5) . . . . ?
N42U Cd15 N31T C36T -106.9(8) . . . . ?
N42T Cd15 N31T C36T 179.9(4) . . . . ?
N31U Cd15 N31T C36T -83.5(4) . . . . ?
N31S Cd15 N31T C36T 7.2(5) . . . . ?
C36T N31T C32T C43T -179.0(6) . . . . ?
Cd15 N31T C32T C43T 4.9(6) . . . . ?
C36T N31T C32T C33T 0.0 . . . . ?
Cd15 N31T C32T C33T -176.1(4) . . . . ?
C43T C32T C33T C34T 179.0(7) . . . . ?
N31T C32T C33T C34T 0.0 . . . . ?
C32T C33T C34T C35T 0.0 . . . . ?
C33T C34T C35T C36T 0.0 . . . . ?
C34T C35T C36T N31T 0.0 . . . . ?
C32T N31T C36T C35T 0.0 . . . . ?
Cd15 N31T C36T C35T 175.8(4) . . . . ?
C46T N41T N42T C43T 170.2(7) . . . . ?
C45T N41T N42T C43T 0.0 . . . . ?
C46T N41T N42T Cd15 -9.5(9) . . . . ?
C45T N41T N42T Cd15 -179.7(6) . . . . ?
N42S Cd15 N42T N41T -87.8(5) . . . . ?
N42U Cd15 N42T N41T 21.8(5) . . . . ?
N31U Cd15 N42T N41T 94.1(5) . . . . ?
N31S Cd15 N42T N41T -153.2(10) . . . . ?
N31T Cd15 N42T N41T -177.3(5) . . . . ?
N42S Cd15 N42T C43T 92.6(4) . . . . ?
N42U Cd15 N42T C43T -157.9(3) . . . . ?
N31U Cd15 N42T C43T -85.5(3) . . . . ?
N31S Cd15 N42T C43T 27.1(12) . . . . ?
N31T Cd15 N42T C43T 3.0(3) . . . . ?
C33T C32T C43T C44T -3.0(8) . . . . ?
N31T C32T C43T C44T 176.0(4) . . . . ?
C33T C32T C43T N42T 178.9(4) . . . . ?
N31T C32T C43T N42T -2.2(7) . . . . ?
N41T N42T C43T C32T 178.5(7) . . . . ?
Cd15 N42T C43T C32T -1.7(6) . . . . ?
N41T N42T C43T C44T 0.0 . . . . ?
Cd15 N42T C43T C44T 179.8(4) . . . . ?
C32T C43T C44T C45T -178.3(8) . . . . ?
N42T C43T C44T C45T 0.0 . . . . ?
C43T C44T C45T N41T 0.0 . . . . ?
C46T N41T C45T C44T -169.4(8) . . . . ?
N42T N41T C45T C44T 0.0 . . . . ?
N42T N41T C46T C54T -73.1(10) . . . . ?
C45T N41T C46T C54T 94.9(9) . . . . ?
N21T C26T C51T C52T -4.0(10) . . . . ?
N21T C26T C51T C56T 177.3(6) . . . . ?
C56T C51T C52T C53T 0.0 . . . . ?
C26T C51T C52T C53T -178.7(6) . . . . ?
C51T C52T C53T C54T 0.0 . . . . ?
C52T C53T C54T C55T 0.0 . . . . ?
C52T C53T C54T C46T -177.4(6) . . . . ?
N41T C46T C54T C53T -2.3(11) . . . . ?
N41T C46T C54T C55T -179.8(6) . . . . ?
C53T C54T C55T C56T 0.0 . . . . ?
C46T C54T C55T C56T 177.5(6) . . . . ?
C53T C54T C55T C64T 180.0 . . . . ?
C46T C54T C55T C64T -2.5(6) . . . . ?
C54T C55T C56T C61T 180.0 . . . . ?
C64T C55T C56T C61T 0.0 . . . . ?
C54T C55T C56T C51T 0.0 . . . . ?
C64T C55T C56T C51T 180.0 . . . . ?
C52T C51T C56T C55T 0.0 . . . . ?
C26T C51T C56T C55T 178.7(6) . . . . ?
C52T C51T C56T C61T 180.0 . . . . ?
C26T C51T C56T C61T -1.3(6) . . . . ?
C55T C56T C61T C62T 0.0 . . . . ?
C51T C56T C61T C62T 180.0 . . . . ?
C56T C61T C62T C63T 0.0 . . . . ?
C61T C62T C63T C64T 0.0 . . . . ?
C62T C63T C64T C55T 0.0 . . . . ?
C54T C55T C64T C63T 180.0 . . . . ?
C56T C55T C64T C63T 0.0 . . . . ?
N22U Cd8 N11U C12U -5.8(5) . . . . ?
N31G Cd8 N11U C12U -97.8(5) . . . . ?
N11H Cd8 N11U C12U 88.3(5) . . . . ?
N42G Cd8 N11U C12U -169.2(5) . . . . ?
N22H Cd8 N11U C12U 71.8(11) . . . . ?
N22U Cd8 N11U C16U 171.0(7) . . . . ?
N31G Cd8 N11U C16U 79.0(6) . . . . ?
N11H Cd8 N11U C16U -94.9(6) . . . . ?
N42G Cd8 N11U C16U 7.6(6) . . . . ?
N22H Cd8 N11U C16U -111.4(11) . . . . ?
C16U N11U C12U C23U -168.3(11) . . . . ?
Cd8 N11U C12U C23U 8.7(10) . . . . ?
C16U N11U C12U C13U 0.0 . . . . ?
Cd8 N11U C12U C13U 177.0(6) . . . . ?
C23U C12U C13U C14U 168.6(11) . . . . ?
N11U C12U C13U C14U 0.0 . . . . ?
C12U C13U C14U C15U 0.0 . . . . ?
C13U C14U C15U C16U 0.0 . . . . ?
C14U C15U C16U N11U 0.0 . . . . ?
C12U N11U C16U C15U 0.0 . . . . ?
Cd8 N11U C16U C15U -176.6(7) . . . . ?
C25U N21U N22U C23U 0.0 . . . . ?
C26U N21U N22U C23U 176.4(10) . . . . ?
C25U N21U N22U Cd8 178.8(7) . . . . ?
C26U N21U N22U Cd8 -4.8(11) . . . . ?
N31G Cd8 N22U N21U -78.6(6) . . . . ?
N11H Cd8 N22U N21U 92.0(6) . . . . ?
N42G Cd8 N22U N21U -132.2(7) . . . . ?
N11U Cd8 N22U N21U -175.8(7) . . . . ?
N22H Cd8 N22U N21U 20.6(6) . . . . ?
N31G Cd8 N22U C23U 100.1(4) . . . . ?
N11H Cd8 N22U C23U -89.3(4) . . . . ?
N42G Cd8 N22U C23U 46.5(8) . . . . ?
N11U Cd8 N22U C23U 2.9(4) . . . . ?
N22H Cd8 N22U C23U -160.6(4) . . . . ?
C13U C12U C23U C24U 4.5(13) . . . . ?
N11U C12U C23U C24U 173.0(7) . . . . ?
C13U C12U C23U N22U -174.8(6) . . . . ?
N11U C12U C23U N22U -6.3(12) . . . . ?
N21U N22U C23U C12U 179.5(10) . . . . ?
Cd8 N22U C23U C12U 0.4(9) . . . . ?
N21U N22U C23U C24U 0.0 . . . . ?
Cd8 N22U C23U C24U -179.1(5) . . . . ?
C12U C23U C24U C25U -179.4(12) . . . . ?
N22U C23U C24U C25U 0.0 . . . . ?
C23U C24U C25U N21U 0.0 . . . . ?
N22U N21U C25U C24U 0.0 . . . . ?
C26U N21U C25U C24U -175.9(11) . . . . ?
N22U N21U C26U C51U -82.7(11) . . . . ?
C25U N21U C26U C51U 92.8(11) . . . . ?
N42S Cd15 N31U C32U 79.3(9) . . . . ?
N42U Cd15 N31U C32U -6.3(3) . . . . ?
N42T Cd15 N31U C32U -106.5(3) . . . . ?
N31S Cd15 N31U C32U 90.3(3) . . . . ?
N31T Cd15 N31U C32U -178.3(3) . . . . ?
N42S Cd15 N31U C36U -94.0(9) . . . . ?
N42U Cd15 N31U C36U -179.7(4) . . . . ?
N42T Cd15 N31U C36U 80.2(4) . . . . ?
N31S Cd15 N31U C36U -83.1(4) . . . . ?
N31T Cd15 N31U C36U 8.4(4) . . . . ?
C36U N31U C32U C43U -179.3(7) . . . . ?
Cd15 N31U C32U C43U 7.0(6) . . . . ?
C36U N31U C32U C33U 0.0 . . . . ?
Cd15 N31U C32U C33U -173.6(4) . . . . ?
C43U C32U C33U C34U 179.3(7) . . . . ?
N31U C32U C33U C34U 0.0 . . . . ?
C32U C33U C34U C35U 0.0 . . . . ?
C33U C34U C35U C36U 0.0 . . . . ?
C34U C35U C36U N31U 0.0 . . . . ?
C32U N31U C36U C35U 0.0 . . . . ?
Cd15 N31U C36U C35U 173.0(4) . . . . ?
C46U N41U N42U C43U 171.6(9) . . . . ?
C45U N41U N42U C43U 0.0 . . . . ?
C46U N41U N42U Cd15 -6.0(10) . . . . ?
C45U N41U N42U Cd15 -177.7(6) . . . . ?
N42S Cd15 N42U C43U -155.4(5) . . . . ?
N42T Cd15 N42U C43U 98.2(4) . . . . ?
N31U Cd15 N42U C43U 5.2(4) . . . . ?
N31S Cd15 N42U C43U -83.4(5) . . . . ?
N31T Cd15 N42U C43U 29.9(9) . . . . ?
N42S Cd15 N42U N41U 22.2(7) . . . . ?
N42T Cd15 N42U N41U -84.3(5) . . . . ?
N31U Cd15 N42U N41U -177.3(6) . . . . ?
N31S Cd15 N42U N41U 94.2(6) . . . . ?
N31T Cd15 N42U N41U -152.5(7) . . . . ?
C33U C32U C43U N42U 178.4(4) . . . . ?
N31U C32U C43U N42U -2.3(8) . . . . ?
C33U C32U C43U C44U -4.1(9) . . . . ?
N31U C32U C43U C44U 175.2(5) . . . . ?
N41U N42U C43U C32U 178.1(7) . . . . ?
Cd15 N42U C43U C32U -3.7(7) . . . . ?
N41U N42U C43U C44U 0.0 . . . . ?
Cd15 N42U C43U C44U 178.2(4) . . . . ?
C32U C43U C44U C45U -177.7(9) . . . . ?
N42U C43U C44U C45U 0.0 . . . . ?
C43U C44U C45U N41U 0.0 . . . . ?
C46U N41U C45U C44U -171.0(10) . . . . ?
N42U N41U C45U C44U 0.0 . . . . ?
C45U N41U C46U C54U 95.1(10) . . . . ?
N42U N41U C46U C54U -74.7(12) . . . . ?
N21U C26U C51U C52U -0.3(13) . . . . ?
N21U C26U C51U C56U 178.3(7) . . . . ?
C56U C51U C52U C53U 0.0 . . . . ?
C26U C51U C52U C53U 178.5(8) . . . . ?
C51U C52U C53U C54U 0.0 . . . . ?
C52U C53U C54U C55U 0.0 . . . . ?
C52U C53U C54U C46U 178.3(7) . . . . ?
N41U C46U C54U C53U -3.4(12) . . . . ?
N41U C46U C54U C55U 174.8(7) . . . . ?
C53U C54U C55U C56U 0.0 . . . . ?
C46U C54U C55U C56U -178.2(7) . . . . ?
C53U C54U C55U C64U 180.0 . . . . ?
C46U C54U C55U C64U 1.8(7) . . . . ?
C54U C55U C56U C61U 180.0 . . . . ?
C64U C55U C56U C61U 0.0 . . . . ?
C54U C55U C56U C51U 0.0 . . . . ?
C64U C55U C56U C51U 180.0 . . . . ?
C52U C51U C56U C55U 0.0 . . . . ?
C26U C51U C56U C55U -178.6(7) . . . . ?
C52U C51U C56U C61U 180.0 . . . . ?
C26U C51U C56U C61U 1.4(7) . . . . ?
C55U C56U C61U C62U 0.0 . . . . ?
C51U C56U C61U C62U 180.0 . . . . ?
C56U C61U C62U C63U 0.0 . . . . ?
C61U C62U C63U C64U 0.0 . . . . ?
C62U C63U C64U C55U 0.0 . . . . ?
C56U C55U C64U C63U 0.0 . . . . ?
C54U C55U C64U C63U 180.0 . . . . ?
N31A Cd2 N11V C12V -98.9(3) . . . . ?
N11B Cd2 N11V C12V 86.9(3) . . . . ?
N22V Cd2 N11V C12V -5.8(3) . . . . ?
N42A Cd2 N11V C12V -170.1(3) . . . . ?
N22B Cd2 N11V C12V 58.9(8) . . . . ?
N31A Cd2 N11V C16V 89.8(3) . . . . ?
N11B Cd2 N11V C16V -84.3(3) . . . . ?
N22V Cd2 N11V C16V -177.0(4) . . . . ?
N42A Cd2 N11V C16V 18.7(3) . . . . ?
N22B Cd2 N11V C16V -112.3(7) . . . . ?
C16V N11V C12V C23V -179.1(6) . . . . ?
Cd2 N11V C12V C23V 9.4(5) . . . . ?
C16V N11V C12V C13V 0.0 . . . . ?
Cd2 N11V C12V C13V -171.5(4) . . . . ?
C23V C12V C13V C14V 179.1(6) . . . . ?
N11V C12V C13V C14V 0.0 . . . . ?
C12V C13V C14V C15V 0.0 . . . . ?
C13V C14V C15V C16V 0.0 . . . . ?
C14V C15V C16V N11V 0.0 . . . . ?
C12V N11V C16V C15V 0.0 . . . . ?
Cd2 N11V C16V C15V 170.9(4) . . . . ?
C26V N21V N22V C23V 173.1(7) . . . . ?
C25V N21V N22V C23V 0.0 . . . . ?
C26V N21V N22V Cd2 -11.6(8) . . . . ?
C25V N21V N22V Cd2 175.3(5) . . . . ?
N31A Cd2 N22V N21V -77.2(4) . . . . ?
N11B Cd2 N22V N21V 93.2(5) . . . . ?
N42A Cd2 N22V N21V -132.7(5) . . . . ?
N11V Cd2 N22V N21V -173.3(5) . . . . ?
N22B Cd2 N22V N21V 21.3(5) . . . . ?
N31A Cd2 N22V C23V 97.8(3) . . . . ?
N11B Cd2 N22V C23V -91.8(3) . . . . ?
N42A Cd2 N22V C23V 42.3(6) . . . . ?
N11V Cd2 N22V C23V 1.7(3) . . . . ?
N22B Cd2 N22V C23V -163.7(3) . . . . ?
N11V C12V C23V C24V 170.7(4) . . . . ?
C13V C12V C23V C24V -8.4(8) . . . . ?
N11V C12V C23V N22V -8.1(7) . . . . ?
C13V C12V C23V N22V 172.8(4) . . . . ?
N21V N22V C23V C12V 179.0(6) . . . . ?
Cd2 N22V C23V C12V 2.7(6) . . . . ?
N21V N22V C23V C24V 0.0 . . . . ?
Cd2 N22V C23V C24V -176.4(4) . . . . ?
C12V C23V C24V C25V -178.9(8) . . . . ?
N22V C23V C24V C25V 0.0 . . . . ?
C26V N21V C25V C24V -172.8(8) . . . . ?
N22V N21V C25V C24V 0.0 . . . . ?
C23V C24V C25V N21V 0.0 . . . . ?
N22V N21V C26V C51V -74.7(9) . . . . ?
C25V N21V C26V C51V 97.0(8) . . . . ?
N42X Cd16 N31V C32V -103.7(4) . . . . ?
N42W Cd16 N31V C32V 75.2(11) . . . . ?
N31W Cd16 N31V C32V 92.3(4) . . . . ?
N42V Cd16 N31V C32V -2.3(4) . . . . ?
N31X Cd16 N31V C32V -176.2(4) . . . . ?
N42X Cd16 N31V C36V 81.3(5) . . . . ?
N42W Cd16 N31V C36V -99.8(11) . . . . ?
N31W Cd16 N31V C36V -82.7(5) . . . . ?
N42V Cd16 N31V C36V -177.3(5) . . . . ?
N31X Cd16 N31V C36V 8.9(5) . . . . ?
C36V N31V C32V C43V 175.3(9) . . . . ?
Cd16 N31V C32V C43V 0.1(8) . . . . ?
C36V N31V C32V C33V 0.0 . . . . ?
Cd16 N31V C32V C33V -175.2(5) . . . . ?
C43V C32V C33V C34V -175.2(9) . . . . ?
N31V C32V C33V C34V 0.0 . . . . ?
C32V C33V C34V C35V 0.0 . . . . ?
C33V C34V C35V C36V 0.0 . . . . ?
C34V C35V C36V N31V 0.0 . . . . ?
C32V N31V C36V C35V 0.0 . . . . ?
Cd16 N31V C36V C35V 174.7(5) . . . . ?
C46V N41V N42V C43V 174.8(10) . . . . ?
C45V N41V N42V C43V 0.0 . . . . ?
C46V N41V N42V Cd16 -6.6(11) . . . . ?
C45V N41V N42V Cd16 178.6(6) . . . . ?
N42X Cd16 N42V C43V 97.0(4) . . . . ?
N42W Cd16 N42V C43V -159.1(4) . . . . ?
N31W Cd16 N42V C43V -86.6(4) . . . . ?
N31X Cd16 N42V C43V 22.2(10) . . . . ?
N31V Cd16 N42V C43V 4.1(4) . . . . ?
N42X Cd16 N42V N41V -81.6(6) . . . . ?
N42W Cd16 N42V N41V 22.4(6) . . . . ?
N31W Cd16 N42V N41V 94.9(6) . . . . ?
N31X Cd16 N42V N41V -156.3(7) . . . . ?
N31V Cd16 N42V N41V -174.4(6) . . . . ?
N31V C32V C43V N42V 4.0(10) . . . . ?
C33V C32V C43V N42V 179.3(5) . . . . ?
N31V C32V C43V C44V 175.0(5) . . . . ?
C33V C32V C43V C44V -9.7(11) . . . . ?
N41V N42V C43V C32V 172.9(9) . . . . ?
Cd16 N42V C43V C32V -6.0(8) . . . . ?
N41V N42V C43V C44V 0.0 . . . . ?
Cd16 N42V C43V C44V -178.9(5) . . . . ?
C32V C43V C44V C45V -171.9(10) . . . . ?
N42V C43V C44V C45V 0.0 . . . . ?
C43V C44V C45V N41V 0.0 . . . . ?
C46V N41V C45V C44V -174.0(11) . . . . ?
N42V N41V C45V C44V 0.0 . . . . ?
N42V N41V C46V C54V -77.6(10) . . . . ?
C45V N41V C46V C54V 95.8(10) . . . . ?
N21V C26V C51V C52V -6.6(9) . . . . ?
N21V C26V C51V C56V 177.5(5) . . . . ?
C56V C51V C52V C53V 0.0 . . . . ?
C26V C51V C52V C53V -175.8(6) . . . . ?
C51V C52V C53V C54V 0.0 . . . . ?
C52V C53V C54V C55V 0.0 . . . . ?
C52V C53V C54V C46V 179.1(6) . . . . ?
N41V C46V C54V C55V 178.1(7) . . . . ?
N41V C46V C54V C53V -1.0(11) . . . . ?
C53V C54V C55V C56V 0.0 . . . . ?
C46V C54V C55V C56V -179.1(6) . . . . ?
C53V C54V C55V C64V 180.0 . . . . ?
C46V C54V C55V C64V 0.9(6) . . . . ?
C54V C55V C56V C61V 180.0 . . . . ?
C64V C55V C56V C61V 0.0 . . . . ?
C54V C55V C56V C51V 0.0 . . . . ?
C64V C55V C56V C51V 180.0 . . . . ?
C52V C51V C56V C55V 0.0 . . . . ?
C26V C51V C56V C55V 175.8(6) . . . . ?
C52V C51V C56V C61V 180.0 . . . . ?
C26V C51V C56V C61V -4.2(6) . . . . ?
C55V C56V C61V C62V 0.0 . . . . ?
C51V C56V C61V C62V 180.0 . . . . ?
C56V C61V C62V C63V 0.0 . . . . ?
C61V C62V C63V C64V 0.0 . . . . ?
C62V C63V C64V C55V 0.0 . . . . ?
C54V C55V C64V C63V 180.0 . . . . ?
C56V C55V C64V C63V 0.0 . . . . ?
N22W Cd9 N11W C12W -4.0(5) . . . . ?
N31I Cd9 N11W C12W 89.3(5) . . . . ?
N42I Cd9 N11W C12W 74.8(11) . . . . ?
N42H Cd9 N11W C12W -163.6(5) . . . . ?
N31H Cd9 N11W C12W -93.7(5) . . . . ?
N22W Cd9 N11W C16W 178.7(6) . . . . ?
N31I Cd9 N11W C16W -88.0(5) . . . . ?
N42I Cd9 N11W C16W -102.5(10) . . . . ?
N42H Cd9 N11W C16W 19.1(6) . . . . ?
N31H Cd9 N11W C16W 89.0(6) . . . . ?
C16W N11W C12W C23W -176.4(10) . . . . ?
Cd9 N11W C12W C23W 6.2(9) . . . . ?
C16W N11W C12W C13W 0.0 . . . . ?
Cd9 N11W C12W C13W -177.4(6) . . . . ?
C23W C12W C13W C14W 176.1(10) . . . . ?
N11W C12W C13W C14W 0.0 . . . . ?
C12W C13W C14W C15W 0.0 . . . . ?
C13W C14W C15W C16W 0.0 . . . . ?
C14W C15W C16W N11W 0.0 . . . . ?
C12W N11W C16W C15W 0.0 . . . . ?
Cd9 N11W C16W C15W 177.2(7) . . . . ?
C26W N21W N22W C23W 179.0(8) . . . . ?
C25W N21W N22W C23W 0.0 . . . . ?
C26W N21W N22W Cd9 -8.3(9) . . . . ?
C25W N21W N22W Cd9 172.7(6) . . . . ?
N31I Cd9 N22W C23W -90.6(4) . . . . ?
N42I Cd9 N22W C23W -162.6(4) . . . . ?
N42H Cd9 N22W C23W 49.9(7) . . . . ?
N31H Cd9 N22W C23W 93.9(4) . . . . ?
N11W Cd9 N22W C23W 1.5(4) . . . . ?
N31I Cd9 N22W N21W 97.1(6) . . . . ?
N42I Cd9 N22W N21W 25.1(6) . . . . ?
N42H Cd9 N22W N21W -122.4(6) . . . . ?
N31H Cd9 N22W N21W -78.5(5) . . . . ?
N11W Cd9 N22W N21W -170.8(6) . . . . ?
C13W C12W C23W N22W 178.7(5) . . . . ?
N11W C12W C23W N22W -5.0(10) . . . . ?
C13W C12W C23W C24W -6.7(12) . . . . ?
N11W C12W C23W C24W 169.5(6) . . . . ?
N21W N22W C23W C12W 175.7(9) . . . . ?
Cd9 N22W C23W C12W 1.3(8) . . . . ?
N21W N22W C23W C24W 0.0 . . . . ?
Cd9 N22W C23W C24W -174.4(5) . . . . ?
C12W C23W C24W C25W -175.1(10) . . . . ?
N22W C23W C24W C25W 0.0 . . . . ?
C23W C24W C25W N21W 0.0 . . . . ?
C26W N21W C25W C24W -178.8(9) . . . . ?
N22W N21W C25W C24W 0.0 . . . . ?
N22W N21W C26W C51W -78.9(9) . . . . ?
C25W N21W C26W C51W 99.8(8) . . . . ?
N42X Cd16 N31W C32W 61.2(9) . . . . ?
N42W Cd16 N31W C32W -3.7(3) . . . . ?
N42V Cd16 N31W C32W -107.8(4) . . . . ?
N31X Cd16 N31W C32W 91.3(3) . . . . ?
N31V Cd16 N31W C32W -178.6(4) . . . . ?
N42X Cd16 N31W C36W -113.8(8) . . . . ?
N42W Cd16 N31W C36W -178.7(4) . . . . ?
N42V Cd16 N31W C36W 77.2(4) . . . . ?
N31X Cd16 N31W C36W -83.7(4) . . . . ?
N31V Cd16 N31W C36W 6.4(4) . . . . ?
C36W N31W C32W C43W 179.4(7) . . . . ?
Cd16 N31W C32W C43W 4.1(6) . . . . ?
C36W N31W C32W C33W 0.0 . . . . ?
Cd16 N31W C32W C33W -175.3(4) . . . . ?
C43W C32W C33W C34W -179.4(7) . . . . ?
N31W C32W C33W C34W 0.0 . . . . ?
C32W C33W C34W C35W 0.0 . . . . ?
C33W C34W C35W C36W 0.0 . . . . ?
C34W C35W C36W N31W 0.0 . . . . ?
C32W N31W C36W C35W 0.0 . . . . ?
Cd16 N31W C36W C35W 174.8(4) . . . . ?
C46W N41W N42W C43W 170.9(8) . . . . ?
C45W N41W N42W C43W 0.0 . . . . ?
C46W N41W N42W Cd16 -8.8(9) . . . . ?
C45W N41W N42W Cd16 -179.7(5) . . . . ?
N42X Cd16 N42W C43W -160.1(3) . . . . ?
N31W Cd16 N42W C43W 3.0(3) . . . . ?
N42V Cd16 N42W C43W 93.5(4) . . . . ?
N31X Cd16 N42W C43W -87.0(3) . . . . ?
N31V Cd16 N42W C43W 21.0(11) . . . . ?
N42X Cd16 N42W N41W 19.5(5) . . . . ?
N31W Cd16 N42W N41W -177.4(6) . . . . ?
N42V Cd16 N42W N41W -86.9(5) . . . . ?
N31X Cd16 N42W N41W 92.7(5) . . . . ?
N31V Cd16 N42W N41W -159.4(10) . . . . ?
N31W C32W C43W N42W -1.4(8) . . . . ?
C33W C32W C43W N42W 178.0(4) . . . . ?
N31W C32W C43W C44W 176.3(5) . . . . ?
C33W C32W C43W C44W -4.3(9) . . . . ?
N41W N42W C43W C32W 178.2(7) . . . . ?
Cd16 N42W C43W C32W -2.1(6) . . . . ?
N41W N42W C43W C44W 0.0 . . . . ?
Cd16 N42W C43W C44W 179.7(4) . . . . ?
C32W C43W C44W C45W -177.9(8) . . . . ?
N42W C43W C44W C45W 0.0 . . . . ?
C46W N41W C45W C44W -170.1(8) . . . . ?
N42W N41W C45W C44W 0.0 . . . . ?
C43W C44W C45W N41W 0.0 . . . . ?
C45W N41W C46W C54W 88.6(9) . . . . ?
N42W N41W C46W C54W -80.2(10) . . . . ?
N21W C26W C51W C52W -2.4(10) . . . . ?
N21W C26W C51W C56W 179.5(6) . . . . ?
C56W C51W C52W C53W 0.0 . . . . ?
C26W C51W C52W C53W -178.0(6) . . . . ?
C51W C52W C53W C54W 0.0 . . . . ?
C52W C53W C54W C55W 0.0 . . . . ?
C52W C53W C54W C46W 176.9(6) . . . . ?
N41W C46W C54W C55W -176.3(6) . . . . ?
N41W C46W C54W C53W 6.8(11) . . . . ?
C53W C54W C55W C56W 0.0 . . . . ?
C46W C54W C55W C56W -176.9(6) . . . . ?
C53W C54W C55W C64W 180.0 . . . . ?
C46W C54W C55W C64W 3.1(6) . . . . ?
C54W C55W C56W C61W 180.0 . . . . ?
C64W C55W C56W C61W 0.0 . . . . ?
C54W C55W C56W C51W 0.0 . . . . ?
C64W C55W C56W C51W 180.0 . . . . ?
C52W C51W C56W C61W 180.0 . . . . ?
C26W C51W C56W C61W -1.9(6) . . . . ?
C52W C51W C56W C55W 0.0 . . . . ?
C26W C51W C56W C55W 178.1(6) . . . . ?
C55W C56W C61W C62W 0.0 . . . . ?
C51W C56W C61W C62W 180.0 . . . . ?
C56W C61W C62W C63W 0.0 . . . . ?
C61W C62W C63W C64W 0.0 . . . . ?
C62W C63W C64W C55W 0.0 . . . . ?
C54W C55W C64W C63W 180.0 . . . . ?
C56W C55W C64W C63W 0.0 . . . . ?
N31L Cd12 N11X C12X 81.5(4) . . . . ?
N31K Cd12 N11X C12X -105.7(4) . . . . ?
N42K Cd12 N11X C12X -176.5(4) . . . . ?
N22X Cd12 N11X C12X -7.8(4) . . . . ?
N42L Cd12 N11X C12X 63.1(10) . . . . ?
N31L Cd12 N11X C16X -92.3(4) . . . . ?
N31K Cd12 N11X C16X 80.5(4) . . . . ?
N42K Cd12 N11X C16X 9.7(4) . . . . ?
N22X Cd12 N11X C16X 178.4(4) . . . . ?
N42L Cd12 N11X C16X -110.7(9) . . . . ?
C16X N11X C12X C23X -179.4(7) . . . . ?
Cd12 N11X C12X C23X 6.5(7) . . . . ?
C16X N11X C12X C13X 0.0 . . . . ?
Cd12 N11X C12X C13X -174.1(4) . . . . ?
C23X C12X C13X C14X 179.4(8) . . . . ?
N11X C12X C13X C14X 0.0 . . . . ?
C12X C13X C14X C15X 0.0 . . . . ?
C13X C14X C15X C16X 0.0 . . . . ?
C14X C15X C16X N11X 0.0 . . . . ?
C12X N11X C16X C15X 0.0 . . . . ?
Cd12 N11X C16X C15X 173.6(5) . . . . ?
C26X N21X N22X C23X 172.4(8) . . . . ?
C25X N21X N22X C23X 0.0 . . . . ?
C26X N21X N22X Cd12 -2.6(9) . . . . ?
C25X N21X N22X Cd12 -175.0(6) . . . . ?
N31L Cd12 N22X N21X 88.7(5) . . . . ?
N31K Cd12 N22X N21X -81.9(5) . . . . ?
N42K Cd12 N22X N21X -150.0(6) . . . . ?
N42L Cd12 N22X N21X 17.6(6) . . . . ?
N11X Cd12 N22X N21X -177.3(6) . . . . ?
N31L Cd12 N22X C23X -86.0(4) . . . . ?
N31K Cd12 N22X C23X 103.4(4) . . . . ?
N42K Cd12 N22X C23X 35.3(7) . . . . ?
N42L Cd12 N22X C23X -157.1(4) . . . . ?
N11X Cd12 N22X C23X 8.0(4) . . . . ?
C13X C12X C23X C24X -4.0(10) . . . . ?
N11X C12X C23X C24X 175.4(5) . . . . ?
C13X C12X C23X N22X -178.3(4) . . . . ?
N11X C12X C23X N22X 1.1(8) . . . . ?
N21X N22X C23X C12X 175.4(8) . . . . ?
Cd12 N22X C23X C12X -8.4(7) . . . . ?
N21X N22X C23X C24X 0.0 . . . . ?
Cd12 N22X C23X C24X 176.2(4) . . . . ?
C12X C23X C24X C25X -174.9(9) . . . . ?
N22X C23X C24X C25X 0.0 . . . . ?
C26X N21X C25X C24X -171.3(9) . . . . ?
N22X N21X C25X C24X 0.0 . . . . ?
C23X C24X C25X N21X 0.0 . . . . ?
N22X N21X C26X C51X -81.0(10) . . . . ?
C25X N21X C26X C51X 89.4(10) . . . . ?
N42X Cd16 N31X C32X -3.7(3) . . . . ?
N42W Cd16 N31X C32X -102.2(4) . . . . ?
N31W Cd16 N31X C32X -174.1(4) . . . . ?
N42V Cd16 N31X C32X 76.5(9) . . . . ?
N31V Cd16 N31X C32X 93.5(4) . . . . ?
N42X Cd16 N31X C36X -179.1(4) . . . . ?
N42W Cd16 N31X C36X 82.4(4) . . . . ?
N31W Cd16 N31X C36X 10.5(4) . . . . ?
N42V Cd16 N31X C36X -98.9(8) . . . . ?
N31V Cd16 N31X C36X -81.8(4) . . . . ?
C36X N31X C32X C33X 0.0 . . . . ?
Cd16 N31X C32X C33X -175.6(4) . . . . ?
C36X N31X C32X C43X -178.5(7) . . . . ?
Cd16 N31X C32X C43X 5.9(6) . . . . ?
N31X C32X C33X C34X 0.0 . . . . ?
C43X C32X C33X C34X 178.4(7) . . . . ?
C32X C33X C34X C35X 0.0 . . . . ?
C33X C34X C35X C36X 0.0 . . . . ?
C34X C35X C36X N31X 0.0 . . . . ?
C32X N31X C36X C35X 0.0 . . . . ?
Cd16 N31X C36X C35X 175.2(4) . . . . ?
C46X N41X N42X C43X 173.0(8) . . . . ?
C45X N41X N42X C43X 0.0 . . . . ?
C46X N41X N42X Cd16 -9.6(9) . . . . ?
C45X N41X N42X Cd16 177.4(6) . . . . ?
N42W Cd16 N42X N41X -83.8(5) . . . . ?
N31W Cd16 N42X N41X -144.6(7) . . . . ?
N42V Cd16 N42X N41X 24.2(6) . . . . ?
N31X Cd16 N42X N41X -176.3(6) . . . . ?
N31V Cd16 N42X N41X 95.9(6) . . . . ?
N42W Cd16 N42X C43X 93.4(3) . . . . ?
N31W Cd16 N42X C43X 32.7(9) . . . . ?
N42V Cd16 N42X C43X -158.6(4) . . . . ?
N31X Cd16 N42X C43X 1.0(3) . . . . ?
N31V Cd16 N42X C43X -86.9(4) . . . . ?
N31X C32X C43X C44X 174.6(5) . . . . ?
C33X C32X C43X C44X -3.9(9) . . . . ?
N31X C32X C43X N42X -5.2(7) . . . . ?
C33X C32X C43X N42X 176.3(4) . . . . ?
N41X N42X C43X C32X 179.9(7) . . . . ?
Cd16 N42X C43X C32X 1.8(6) . . . . ?
N41X N42X C43X C44X 0.0 . . . . ?
Cd16 N42X C43X C44X -178.1(4) . . . . ?
C32X C43X C44X C45X -179.8(8) . . . . ?
N42X C43X C44X C45X 0.0 . . . . ?
C43X C44X C45X N41X 0.0 . . . . ?
C46X N41X C45X C44X -172.4(9) . . . . ?
N42X N41X C45X C44X 0.0 . . . . ?
N42X N41X C46X C54X -75.5(9) . . . . ?
C45X N41X C46X C54X 95.9(10) . . . . ?
N21X C26X C51X C52X -7.8(11) . . . . ?
N21X C26X C51X C56X 174.6(6) . . . . ?
C56X C51X C52X C53X 0.0 . . . . ?
C26X C51X C52X C53X -177.6(6) . . . . ?
C51X C52X C53X C54X 0.0 . . . . ?
C52X C53X C54X C55X 0.0 . . . . ?
C52X C53X C54X C46X -179.8(7) . . . . ?
N41X C46X C54X C55X 179.0(6) . . . . ?
N41X C46X C54X C53X -1.3(11) . . . . ?
C53X C54X C55X C56X 0.0 . . . . ?
C46X C54X C55X C56X 179.8(6) . . . . ?
C53X C54X C55X C64X 180.0 . . . . ?
C46X C54X C55X C64X -0.2(6) . . . . ?
C54X C55X C56X C61X 180.0 . . . . ?
C64X C55X C56X C61X 0.0 . . . . ?
C54X C55X C56X C51X 0.0 . . . . ?
C64X C55X C56X C51X 180.0 . . . . ?
C52X C51X C56X C55X 0.0 . . . . ?
C26X C51X C56X C55X 177.6(7) . . . . ?
C52X C51X C56X C61X 180.0 . . . . ?
C26X C51X C56X C61X -2.4(7) . . . . ?
C55X C56X C61X C62X 0.0 . . . . ?
C51X C56X C61X C62X 180.0 . . . . ?
C56X C61X C62X C63X 0.0 . . . . ?
C61X C62X C63X C64X 0.0 . . . . ?
C62X C63X C64X C55X 0.0 . . . . ?
C56X C55X C64X C63X 0.0 . . . . ?
C54X C55X C64X C63X 180.0 . . . . ?
_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        25.17
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.109


data_imw1520cc
_database_code_depnum_ccdc_archive 'CCDC 919658'
#TrackingRef 'L14Nap_cages.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C184 H156 B12 Cu6 F48 N44'
_chemical_formula_weight         4406.49
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc '
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'
_cell_length_a                   33.9274(10)
_cell_length_b                   19.5014(5)
_cell_length_c                   33.3186(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.534(2)
_cell_angle_gamma                90.00
_cell_volume                     21975.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7149
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      16.36
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8936
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92343
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         22.50
_reflns_number_total             27760
_reflns_number_gt                16668
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
The structure was solved by direct methods. All hydrogen atoms were added
in calculated positions.
The structure is a [Cu3(L)3](BF4)6 trinuclear helicate. There are two
complete molecules within the asymmetric unit along with eight MeCN
solvent molecules. A total of two [BF4] anions and four MeCN molecules
are bound to vacant coordination sites on the 6 Cu ions.
Only 9 of the expected 12 [BF4] anions have been
located from the data. This has resulted in the difference between expected and
reported formula and molecular weight.
The anions and solvent molecules have all benefitted from geometric and global
restraints. Two of the ten anions have been made half occupancy to bring their
displacement parameters in line with the others. Therefore there are 9 anions
in total located.
The anions and solvent molecules were left isotropic due to their disordered
nature; The 5 and 6-membered rings of the ligands also benefitted from
geometric restraints.
The structure contained a large solvent accessible void and therefore a 'squeeze'
function was performed using the Platon package: The details are:
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 0.421 0.982 0.044 2337 511 ' '
2 0.059 0.913 0.054 10 2 ' '
3 0.559 0.413 0.054 10 2 ' '
4 0.392 0.983 0.544 2338 511 ' '
5 0.059 0.087 0.554 10 2 ' '
6 0.559 0.587 0.554 10 2 ' '
_platon_squeeze_details
A more complete data set could not be achieved because the crystals were weakly
diffracting. The crystal chosen was the best one from numerous attempts. The
data was cut at 2 theta = 45deg as the crystal did not diffract beyond this.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.624(18)
_refine_ls_number_reflns         27760
_refine_ls_number_parameters     1800
_refine_ls_number_restraints     1618
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
Cu1 Cu 0.39912(9) 0.35063(9) 0.95953(9) 0.0582(5) Uani 1 1 d . . .
Cu2 Cu 0.67683(9) 0.23364(8) 0.99341(9) 0.0585(5) Uani 1 1 d . . .
Cu3 Cu 0.59909(9) 0.70444(7) 0.98746(9) 0.0435(4) Uani 1 1 d . . .
Cu4 Cu 0.59192(9) 1.14497(8) 0.78164(9) 0.0524(4) Uani 1 1 d . . .
Cu5 Cu 0.68035(9) 0.66274(7) 0.76013(9) 0.0457(4) Uani 1 1 d . . .
Cu6 Cu 0.86404(9) 1.03282(7) 0.75717(9) 0.0359(3) Uani 1 1 d . . .
N111 N 0.3843(2) 0.4456(3) 0.9422(2) 0.0555(10) Uani 1 1 d GU . .
C112 C 0.4074(2) 0.4735(4) 0.9137(2) 0.0552(9) Uani 1 1 d GU . .
C113 C 0.3993(2) 0.5389(4) 0.8986(2) 0.0554(10) Uani 1 1 d GU . .
H113 H 0.4148 0.5575 0.8795 0.066 Uiso 1 1 calc R . .
C114 C 0.3680(2) 0.5763(3) 0.9119(3) 0.0557(10) Uani 1 1 d GU . .
H114 H 0.3626 0.6200 0.9018 0.067 Uiso 1 1 calc R . .
C115 C 0.3449(2) 0.5484(4) 0.9404(3) 0.0559(11) Uani 1 1 d GU . .
H115 H 0.3239 0.5734 0.9493 0.067 Uiso 1 1 calc R . .
C116 C 0.3530(2) 0.4830(4) 0.9555(2) 0.0558(10) Uani 1 1 d GU . .
H116 H 0.3375 0.4644 0.9745 0.067 Uiso 1 1 calc R . .
N121 N 0.4671(2) 0.3280(3) 0.8968(2) 0.0547(8) Uani 1 1 d GU . .
N122 N 0.4370(2) 0.3632(4) 0.9157(2) 0.0546(9) Uani 1 1 d GU . .
C123 C 0.4361(2) 0.4321(4) 0.9018(3) 0.0548(9) Uani 1 1 d GU . .
C124 C 0.4657(3) 0.4394(3) 0.8742(3) 0.0548(9) Uani 1 1 d GU . .
H124 H 0.4715 0.4793 0.8606 0.066 Uiso 1 1 calc R . .
C125 C 0.4848(2) 0.3751(4) 0.8711(2) 0.0549(9) Uani 1 1 d GU . .
H125 H 0.5054 0.3655 0.8551 0.066 Uiso 1 1 calc R . .
C126 C 0.4745(4) 0.2594(6) 0.9000(4) 0.0549(8) Uani 1 1 d U . .
H12A H 0.4858 0.2441 0.8757 0.066 Uiso 1 1 calc R . .
H12B H 0.4496 0.2356 0.9016 0.066 Uiso 1 1 calc R . .
N131 N 0.7096(2) 0.3032(4) 1.0257(2) 0.0553(10) Uani 1 1 d GU . .
C132 C 0.69318(18) 0.3341(4) 1.0581(2) 0.0550(9) Uani 1 1 d GU . .
C133 C 0.7156(2) 0.3794(4) 1.0827(2) 0.0555(10) Uani 1 1 d GU . .
H133 H 0.7046 0.4000 1.1044 0.067 Uiso 1 1 calc R . .
C134 C 0.7543(2) 0.3939(4) 1.0749(2) 0.0558(10) Uani 1 1 d GU . .
H134 H 0.7693 0.4242 1.0914 0.067 Uiso 1 1 calc R . .
C135 C 0.77074(19) 0.3630(4) 1.0425(2) 0.0559(10) Uani 1 1 d GU . .
H135 H 0.7967 0.3727 1.0373 0.067 Uiso 1 1 calc R . .
C136 C 0.7484(2) 0.3177(4) 1.0179(2) 0.0557(10) Uani 1 1 d GU . .
H136 H 0.7593 0.2970 0.9962 0.067 Uiso 1 1 calc R . .
N141 N 0.6037(2) 0.2369(4) 1.0560(2) 0.0539(8) Uani 1 1 d GU . .
N142 N 0.6400(2) 0.2562(4) 1.0409(2) 0.0539(9) Uani 1 1 d GU . .
C143 C 0.6561(2) 0.3115(4) 1.0646(3) 0.0543(9) Uani 1 1 d GU . .
C144 C 0.6296(3) 0.3265(4) 1.0944(2) 0.0541(9) Uani 1 1 d GU . .
H144 H 0.6329 0.3605 1.1139 0.065 Uiso 1 1 calc R . .
C145 C 0.5972(2) 0.2804(4) 1.0891(2) 0.0541(9) Uani 1 1 d GU . .
H145 H 0.5756 0.2789 1.1045 0.065 Uiso 1 1 calc R . .
C146 C 0.5799(4) 0.1817(7) 1.0405(4) 0.0542(8) Uani 1 1 d U . .
H14A H 0.5647 0.1639 1.0616 0.065 Uiso 1 1 calc R . .
H14B H 0.5969 0.1452 1.0323 0.065 Uiso 1 1 calc R . .
C151 C 0.5028(2) 0.2387(3) 0.9367(2) 0.0550(8) Uani 1 1 d GU . .
C152 C 0.5233(2) 0.2893(2) 0.9592(2) 0.0547(8) Uani 1 1 d GU . .
H152 H 0.5207 0.3350 0.9515 0.066 Uiso 1 1 calc R . .
C153 C 0.5477(2) 0.2714(3) 0.9930(2) 0.0548(8) Uani 1 1 d GU . .
H153 H 0.5614 0.3053 1.0080 0.066 Uiso 1 1 calc R . .
C154 C 0.5516(2) 0.2031(3) 1.00447(19) 0.0548(8) Uani 1 1 d GU . .
C155 C 0.53108(16) 0.1525(2) 0.98205(16) 0.0554(8) Uani 1 1 d GU . .
C156 C 0.50668(16) 0.1703(2) 0.94818(16) 0.0555(8) Uani 1 1 d GU . .
C161 C 0.4862(2) 0.1198(3) 0.92576(19) 0.0561(9) Uani 1 1 d GU . .
H161 H 0.4698 0.1317 0.9031 0.067 Uiso 1 1 calc R . .
C162 C 0.4901(2) 0.0514(3) 0.9372(2) 0.0565(9) Uani 1 1 d GU . .
H162 H 0.4763 0.0176 0.9222 0.068 Uiso 1 1 calc R . .
C163 C 0.5145(2) 0.0336(2) 0.9711(2) 0.0565(9) Uani 1 1 d GU . .
H163 H 0.5171 -0.0121 0.9787 0.068 Uiso 1 1 calc R . .
C164 C 0.5350(2) 0.0842(3) 0.9935(2) 0.0560(9) Uani 1 1 d GU . .
H164 H 0.5513 0.0723 1.0162 0.067 Uiso 1 1 calc R . .
N211 N 0.6444(2) 0.1654(4) 0.9637(2) 0.0598(10) Uani 1 1 d GU . .
C212 C 0.6191(3) 0.1886(3) 0.9316(3) 0.0595(9) Uani 1 1 d GU . .
C213 C 0.5939(2) 0.1429(4) 0.9104(2) 0.0596(10) Uani 1 1 d GU . .
H213 H 0.5770 0.1584 0.8890 0.071 Uiso 1 1 calc R . .
C214 C 0.5938(2) 0.0741(4) 0.9212(2) 0.0599(11) Uani 1 1 d GU . .
H214 H 0.5769 0.0435 0.9070 0.072 Uiso 1 1 calc R . .
C215 C 0.6191(3) 0.0509(3) 0.9533(3) 0.0602(11) Uani 1 1 d GU . .
H215 H 0.6190 0.0048 0.9605 0.072 Uiso 1 1 calc R . .
C216 C 0.6443(2) 0.0966(4) 0.9745(2) 0.0602(11) Uani 1 1 d GU . .
H216 H 0.6612 0.0811 0.9959 0.072 Uiso 1 1 calc R . .
N221 N 0.6589(2) 0.3543(3) 0.9251(2) 0.0594(9) Uani 1 1 d GU . .
N222 N 0.6561(2) 0.2883(4) 0.9426(2) 0.0590(9) Uani 1 1 d GU . .
C223 C 0.6235(3) 0.2538(3) 0.9224(3) 0.0591(9) Uani 1 1 d GU . .
C224 C 0.6061(2) 0.2985(4) 0.8924(3) 0.0592(9) Uani 1 1 d GU . .
H224 H 0.5842 0.2888 0.8747 0.071 Uiso 1 1 calc R . .
C225 C 0.6280(3) 0.3606(4) 0.8940(2) 0.0593(9) Uani 1 1 d GU . .
H225 H 0.6229 0.3987 0.8777 0.071 Uiso 1 1 calc R . .
C226 C 0.6882(4) 0.3992(7) 0.9372(4) 0.0603(9) Uani 1 1 d U . .
H22A H 0.6946 0.4258 0.9140 0.072 Uiso 1 1 calc R . .
H22B H 0.7115 0.3731 0.9463 0.072 Uiso 1 1 calc R . .
N231 N 0.5440(2) 0.7326(4) 1.0009(3) 0.0635(10) Uani 1 1 d GU . .
C232 C 0.5284(3) 0.6998(4) 1.0332(3) 0.0636(10) Uani 1 1 d GU . .
C233 C 0.4932(3) 0.7226(4) 1.0470(2) 0.0640(11) Uani 1 1 d GU . .
H233 H 0.4827 0.7007 1.0686 0.077 Uiso 1 1 calc R . .
C234 C 0.4735(2) 0.7782(4) 1.0287(3) 0.0643(11) Uani 1 1 d GU . .
H234 H 0.4498 0.7935 1.0380 0.077 Uiso 1 1 calc R . .
C235 C 0.4890(3) 0.8110(4) 0.9964(3) 0.0641(11) Uani 1 1 d GU . .
H235 H 0.4759 0.8482 0.9841 0.077 Uiso 1 1 calc R . .
C236 C 0.5243(3) 0.7882(4) 0.9826(2) 0.0638(11) Uani 1 1 d GU . .
H236 H 0.5347 0.8101 0.9610 0.077 Uiso 1 1 calc R . .
N241 N 0.6076(2) 0.5911(4) 1.0683(3) 0.0634(9) Uani 1 1 d GU . .
N242 N 0.5903(3) 0.6415(4) 1.0416(2) 0.0633(9) Uani 1 1 d GU . .
C243 C 0.5502(2) 0.6495(4) 1.0500(3) 0.0635(9) Uani 1 1 d GU . .
C244 C 0.5427(2) 0.6041(5) 1.0819(3) 0.0638(10) Uani 1 1 d GU . .
H244 H 0.5187 0.5989 1.0933 0.077 Uiso 1 1 calc R . .
C245 C 0.5782(3) 0.5680(4) 1.0931(2) 0.0637(10) Uani 1 1 d GU . .
H245 H 0.5816 0.5350 1.1133 0.076 Uiso 1 1 calc R . .
C246 C 0.6489(4) 0.5784(7) 1.0692(4) 0.0630(9) Uani 1 1 d U . .
H24A H 0.6578 0.5585 1.0951 0.076 Uiso 1 1 calc R . .
H24B H 0.6626 0.6217 1.0668 0.076 Uiso 1 1 calc R . .
C251 C 0.6788(2) 0.4490(3) 0.9707(2) 0.0613(8) Uani 1 1 d GU . .
C252 C 0.64038(19) 0.4504(4) 0.9823(2) 0.0617(9) Uani 1 1 d GU . .
H252 H 0.6208 0.4243 0.9684 0.074 Uiso 1 1 calc R . .
C253 C 0.63119(17) 0.4907(4) 1.0147(2) 0.0621(9) Uani 1 1 d GU . .
H253 H 0.6055 0.4917 1.0224 0.075 Uiso 1 1 calc R . .
C254 C 0.66045(19) 0.5297(4) 1.0354(2) 0.0626(8) Uani 1 1 d GU . .
C255 C 0.69890(17) 0.5283(3) 1.02380(17) 0.0628(8) Uani 1 1 d GU . .
C256 C 0.70810(17) 0.4879(2) 0.99144(17) 0.0623(8) Uani 1 1 d GU . .
C261 C 0.74655(19) 0.4865(4) 0.9798(2) 0.0631(9) Uani 1 1 d GU . .
H261 H 0.7527 0.4595 0.9582 0.076 Uiso 1 1 calc R . .
C262 C 0.77581(17) 0.5254(4) 1.0006(2) 0.0635(10) Uani 1 1 d GU . .
H262 H 0.8015 0.5245 0.9928 0.076 Uiso 1 1 calc R . .
C263 C 0.76662(19) 0.5658(4) 1.0329(2) 0.0637(10) Uani 1 1 d GU . .
H263 H 0.7862 0.5919 1.0468 0.076 Uiso 1 1 calc R . .
C264 C 0.7282(2) 0.5672(3) 1.0445(2) 0.0634(9) Uani 1 1 d GU . .
H264 H 0.7220 0.5942 1.0662 0.076 Uiso 1 1 calc R . .
N311 N 0.4147(2) 0.2580(4) 0.9795(3) 0.0680(11) Uani 1 1 d GU . .
C312 C 0.4389(3) 0.2534(4) 1.0151(3) 0.0676(10) Uani 1 1 d GU . .
C313 C 0.4487(2) 0.1896(5) 1.0315(2) 0.0685(11) Uani 1 1 d GU . .
H313 H 0.4649 0.1865 1.0553 0.082 Uiso 1 1 calc R . .
C314 C 0.4343(3) 0.1303(4) 1.0123(3) 0.0691(11) Uani 1 1 d GU . .
H314 H 0.4409 0.0876 1.0233 0.083 Uiso 1 1 calc R . .
C315 C 0.4101(3) 0.1349(4) 0.9768(3) 0.0691(11) Uani 1 1 d GU . .
H315 H 0.4005 0.0952 0.9640 0.083 Uiso 1 1 calc R . .
C316 C 0.4003(2) 0.1988(5) 0.9604(2) 0.0687(11) Uani 1 1 d GU . .
H316 H 0.3842 0.2018 0.9366 0.082 Uiso 1 1 calc R . .
N321 N 0.4461(2) 0.4290(4) 1.0439(3) 0.0649(9) Uani 1 1 d GU . .
N322 N 0.4315(2) 0.3744(5) 1.0187(2) 0.0656(9) Uani 1 1 d GU . .
C323 C 0.4507(3) 0.3132(4) 1.0325(3) 0.0663(9) Uani 1 1 d GU . .
C324 C 0.4771(3) 0.3299(4) 1.0663(3) 0.0659(10) Uani 1 1 d GU . .
H324 H 0.4935 0.2993 1.0812 0.079 Uiso 1 1 calc R . .
C325 C 0.4743(3) 0.4015(5) 1.0733(2) 0.0655(10) Uani 1 1 d GU . .
H325 H 0.4884 0.4260 1.0936 0.079 Uiso 1 1 calc R . .
C326 C 0.4337(4) 0.4948(7) 1.0369(4) 0.0633(9) Uani 1 1 d U . .
H32A H 0.4350 0.5185 1.0626 0.076 Uiso 1 1 calc R . .
H32B H 0.4061 0.4934 1.0269 0.076 Uiso 1 1 calc R . .
N331 N 0.65390(17) 0.6810(4) 0.9731(2) 0.0515(10) Uani 1 1 d GU . .
C332 C 0.65535(18) 0.6389(4) 0.9396(2) 0.0518(9) Uani 1 1 d GU . .
C333 C 0.6915(2) 0.6236(4) 0.9248(2) 0.0519(10) Uani 1 1 d GU . .
H333 H 0.6925 0.5954 0.9024 0.062 Uiso 1 1 calc R . .
C334 C 0.72620(17) 0.6504(4) 0.9435(2) 0.0521(10) Uani 1 1 d GU . .
H334 H 0.7504 0.6402 0.9336 0.062 Uiso 1 1 calc R . .
C335 C 0.72475(17) 0.6926(4) 0.9770(2) 0.0520(10) Uani 1 1 d GU . .
H335 H 0.7480 0.7105 0.9895 0.062 Uiso 1 1 calc R . .
C336 C 0.6886(2) 0.7079(4) 0.9918(2) 0.0518(10) Uani 1 1 d GU . .
H336 H 0.6876 0.7361 1.0142 0.062 Uiso 1 1 calc R . .
N341 N 0.55288(17) 0.6241(4) 0.9132(2) 0.0540(8) Uani 1 1 d GU . .
N342 N 0.5863(2) 0.6482(4) 0.9375(2) 0.0529(9) Uani 1 1 d GU . .
C343 C 0.62062(17) 0.6187(5) 0.9228(3) 0.0524(8) Uani 1 1 d GU . .
C344 C 0.6084(2) 0.5765(4) 0.8894(3) 0.0527(9) Uani 1 1 d GU . .
H344 H 0.6249 0.5510 0.8740 0.063 Uiso 1 1 calc R . .
C345 C 0.5665(2) 0.5798(4) 0.8834(2) 0.0533(9) Uani 1 1 d GU . .
H345 H 0.5508 0.5570 0.8635 0.064 Uiso 1 1 calc R . .
C346 C 0.5153(4) 0.6454(7) 0.9172(4) 0.0561(8) Uani 1 1 d U . .
H34A H 0.5004 0.6412 0.8913 0.067 Uiso 1 1 calc R . .
H34B H 0.5161 0.6937 0.9242 0.067 Uiso 1 1 calc R . .
C351 C 0.4556(2) 0.5375(3) 1.0080(2) 0.0616(8) Uani 1 1 d GU . .
C352 C 0.4903(2) 0.5115(3) 0.9942(2) 0.0605(9) Uani 1 1 d GU . .
H352 H 0.5010 0.4708 1.0048 0.073 Uiso 1 1 calc R . .
C353 C 0.50884(18) 0.5462(4) 0.9646(2) 0.0593(9) Uani 1 1 d GU . .
H353 H 0.5320 0.5288 0.9553 0.071 Uiso 1 1 calc R . .
C354 C 0.49283(18) 0.6070(4) 0.9487(2) 0.0584(8) Uani 1 1 d GU . .
C355 C 0.45822(16) 0.6330(3) 0.96251(17) 0.0600(8) Uani 1 1 d GU . .
C356 C 0.43963(15) 0.5982(3) 0.99217(16) 0.0610(8) Uani 1 1 d GU . .
C361 C 0.40503(17) 0.6242(4) 1.0060(2) 0.0613(9) Uani 1 1 d GU . .
H361 H 0.3926 0.6010 1.0258 0.074 Uiso 1 1 calc R . .
C362 C 0.38902(18) 0.6850(4) 0.9901(2) 0.0614(10) Uani 1 1 d GU . .
H362 H 0.3659 0.7023 0.9994 0.074 Uiso 1 1 calc R . .
C363 C 0.4076(2) 0.7197(3) 0.9605(2) 0.0612(10) Uani 1 1 d GU . .
H363 H 0.3969 0.7603 0.9499 0.073 Uiso 1 1 calc R . .
C364 C 0.4422(2) 0.6937(3) 0.9467(2) 0.0606(9) Uani 1 1 d GU . .
H364 H 0.4546 0.7170 0.9268 0.073 Uiso 1 1 calc R . .
N411 N 0.6323(2) 1.2163(3) 0.8011(2) 0.0523(10) Uani 1 1 d GU . .
C412 C 0.6624(2) 1.1918(3) 0.8281(2) 0.0522(9) Uani 1 1 d GU . .
C413 C 0.6916(2) 1.2361(4) 0.8442(2) 0.0525(10) Uani 1 1 d GU . .
H413 H 0.7117 1.2197 0.8622 0.063 Uiso 1 1 calc R . .
C414 C 0.6907(2) 1.3049(4) 0.8333(3) 0.0528(10) Uani 1 1 d GU . .
H414 H 0.7102 1.3345 0.8441 0.063 Uiso 1 1 calc R . .
C415 C 0.6606(2) 1.3294(3) 0.8064(3) 0.0528(10) Uani 1 1 d GU . .
H415 H 0.6601 1.3755 0.7991 0.063 Uiso 1 1 calc R . .
C416 C 0.6314(2) 1.2851(4) 0.7902(2) 0.0526(10) Uani 1 1 d GU . .
H416 H 0.6113 1.3015 0.7722 0.063 Uiso 1 1 calc R . .
N421 N 0.6282(2) 1.0209(3) 0.8390(2) 0.0524(8) Uani 1 1 d GU . .
N422 N 0.6265(2) 1.0876(4) 0.8218(2) 0.0521(9) Uani 1 1 d GU . .
C423 C 0.6598(2) 1.1251(3) 0.8383(3) 0.0521(8) Uani 1 1 d GU . .
C424 C 0.6821(2) 1.0817(4) 0.8657(3) 0.0522(9) Uani 1 1 d GU . .
H424 H 0.7054 1.0933 0.8808 0.063 Uiso 1 1 calc R . .
C425 C 0.6626(2) 1.0173(3) 0.8662(2) 0.0523(9) Uani 1 1 d GU . .
H425 H 0.6709 0.9793 0.8815 0.063 Uiso 1 1 calc R . .
C426 C 0.5979(4) 0.9743(6) 0.8318(4) 0.0530(8) Uani 1 1 d U . .
H42A H 0.5735 0.9995 0.8258 0.064 Uiso 1 1 calc R . .
H42B H 0.5951 0.9484 0.8562 0.064 Uiso 1 1 calc R . .
N431 N 0.7309(2) 0.6397(4) 0.7363(2) 0.0560(10) Uani 1 1 d GU . .
C432 C 0.7394(2) 0.6753(4) 0.7019(2) 0.0558(9) Uani 1 1 d GU . .
C433 C 0.7721(2) 0.6572(4) 0.6816(2) 0.0563(10) Uani 1 1 d GU . .
H433 H 0.7778 0.6810 0.6586 0.068 Uiso 1 1 calc R . .
C434 C 0.7963(2) 0.6034(4) 0.6957(2) 0.0566(10) Uani 1 1 d GU . .
H434 H 0.8182 0.5913 0.6821 0.068 Uiso 1 1 calc R . .
C435 C 0.7878(2) 0.5678(4) 0.7301(3) 0.0565(11) Uani 1 1 d GU . .
H435 H 0.8040 0.5318 0.7395 0.068 Uiso 1 1 calc R . .
C436 C 0.7551(2) 0.5859(4) 0.7504(2) 0.0563(10) Uani 1 1 d GU . .
H436 H 0.7494 0.5621 0.7734 0.068 Uiso 1 1 calc R . .
N441 N 0.65299(19) 0.7802(4) 0.6854(2) 0.0550(8) Uani 1 1 d GU . .
N442 N 0.6763(2) 0.7298(4) 0.7069(2) 0.0550(9) Uani 1 1 d GU . .
C443 C 0.7129(2) 0.7247(4) 0.6891(3) 0.0555(9) Uani 1 1 d GU . .
C444 C 0.7122(2) 0.7719(4) 0.6567(2) 0.0555(9) Uani 1 1 d GU . .
H444 H 0.7324 0.7791 0.6399 0.067 Uiso 1 1 calc R . .
C445 C 0.6752(3) 0.8062(4) 0.6544(2) 0.0554(9) Uani 1 1 d GU . .
H445 H 0.6669 0.8399 0.6358 0.066 Uiso 1 1 calc R . .
C446 C 0.6141(4) 0.7914(7) 0.6946(4) 0.0549(8) Uani 1 1 d U . .
H44A H 0.6024 0.7476 0.7008 0.066 Uiso 1 1 calc R . .
H44B H 0.5992 0.8094 0.6708 0.066 Uiso 1 1 calc R . .
C451 C 0.60298(18) 0.9230(3) 0.7969(2) 0.0539(8) Uani 1 1 d GU . .
C452 C 0.63827(17) 0.9204(4) 0.7784(2) 0.0539(8) Uani 1 1 d GU . .
H452 H 0.6598 0.9463 0.7886 0.065 Uiso 1 1 calc R . .
C453 C 0.64132(16) 0.8792(4) 0.7448(2) 0.0542(8) Uani 1 1 d GU . .
H453 H 0.6649 0.8775 0.7324 0.065 Uiso 1 1 calc R . .
C454 C 0.60908(18) 0.8406(3) 0.7296(2) 0.0547(8) Uani 1 1 d GU . .
C455 C 0.57379(16) 0.8432(2) 0.74808(16) 0.0552(8) Uani 1 1 d GU . .
C456 C 0.57074(16) 0.8844(2) 0.78174(16) 0.0550(8) Uani 1 1 d GU . .
C461 C 0.53545(18) 0.8869(3) 0.80023(19) 0.0557(9) Uani 1 1 d GU . .
H461 H 0.5334 0.9145 0.8228 0.067 Uiso 1 1 calc R . .
C462 C 0.50321(16) 0.8483(4) 0.7851(2) 0.0564(9) Uani 1 1 d GU . .
H462 H 0.4796 0.8500 0.7974 0.068 Uiso 1 1 calc R . .
C463 C 0.50626(17) 0.8071(4) 0.7514(2) 0.0564(9) Uani 1 1 d GU . .
H463 H 0.4847 0.7813 0.7412 0.068 Uiso 1 1 calc R . .
C464 C 0.54155(18) 0.8045(3) 0.7329(2) 0.0560(9) Uani 1 1 d GU . .
H464 H 0.5436 0.7770 0.7104 0.067 Uiso 1 1 calc R . .
N511 N 0.62922(18) 0.6818(4) 0.7826(2) 0.0495(9) Uani 1 1 d GU . .
C512 C 0.63036(18) 0.7223(4) 0.8169(2) 0.0498(9) Uani 1 1 d GU . .
C513 C 0.5957(2) 0.7361(4) 0.8351(2) 0.0499(10) Uani 1 1 d GU . .
H513 H 0.5965 0.7632 0.8581 0.060 Uiso 1 1 calc R . .
C514 C 0.55997(19) 0.7094(4) 0.8189(2) 0.0500(10) Uani 1 1 d GU . .
H514 H 0.5368 0.7186 0.8311 0.060 Uiso 1 1 calc R . .
C515 C 0.55883(18) 0.6688(4) 0.7845(2) 0.0499(10) Uani 1 1 d GU . .
H515 H 0.5349 0.6509 0.7737 0.060 Uiso 1 1 calc R . .
C516 C 0.5935(2) 0.6550(4) 0.7664(2) 0.0498(10) Uani 1 1 d GU . .
H516 H 0.5927 0.6279 0.7434 0.060 Uiso 1 1 calc R . .
N521 N 0.73440(17) 0.7401(4) 0.8324(2) 0.0511(8) Uani 1 1 d GU . .
N522 N 0.6991(2) 0.7179(4) 0.8105(2) 0.0505(8) Uani 1 1 d GU . .
C523 C 0.66657(17) 0.7430(4) 0.8304(3) 0.0503(8) Uani 1 1 d GU . .
C524 C 0.6817(2) 0.7806(4) 0.8648(2) 0.0507(9) Uani 1 1 d GU . .
H524 H 0.6668 0.8025 0.8832 0.061 Uiso 1 1 calc R . .
C525 C 0.7236(2) 0.7788(4) 0.8660(2) 0.0510(9) Uani 1 1 d GU . .
H525 H 0.7410 0.7993 0.8854 0.061 Uiso 1 1 calc R . .
C526 C 0.7716(4) 0.7247(7) 0.8222(4) 0.0520(8) Uani 1 1 d U . .
H52A H 0.7724 0.6766 0.8150 0.062 Uiso 1 1 calc R . .
H52B H 0.7900 0.7315 0.8457 0.062 Uiso 1 1 calc R . .
N531 N 0.8458(2) 1.1266(3) 0.7396(2) 0.0526(10) Uani 1 1 d GU . .
C532 C 0.8158(2) 1.1310(3) 0.7089(2) 0.0526(9) Uani 1 1 d GU . .
C533 C 0.8052(2) 1.1944(4) 0.6923(2) 0.0530(10) Uani 1 1 d GU . .
H533 H 0.7850 1.1973 0.6717 0.064 Uiso 1 1 calc R . .
C534 C 0.8246(2) 1.2534(3) 0.7064(3) 0.0533(10) Uani 1 1 d GU . .
H534 H 0.8175 1.2958 0.6953 0.064 Uiso 1 1 calc R . .
C535 C 0.8547(2) 1.2490(3) 0.7372(3) 0.0532(10) Uani 1 1 d GU . .
H535 H 0.8677 1.2885 0.7466 0.064 Uiso 1 1 calc R . .
C536 C 0.8653(2) 1.1856(4) 0.7538(2) 0.0529(10) Uani 1 1 d GU . .
H536 H 0.8854 1.1827 0.7744 0.063 Uiso 1 1 calc R . .
N541 N 0.8011(2) 0.9550(3) 0.6855(2) 0.0528(8) Uani 1 1 d GU . .
N542 N 0.8201(2) 1.0103(4) 0.7069(2) 0.0524(9) Uani 1 1 d GU . .
C543 C 0.7997(2) 1.0716(3) 0.6952(3) 0.0526(8) Uani 1 1 d GU . .
C544 C 0.7682(2) 1.0543(4) 0.6664(3) 0.0531(9) Uani 1 1 d GU . .
H544 H 0.7501 1.0847 0.6538 0.064 Uiso 1 1 calc R . .
C545 C 0.7690(2) 0.9822(4) 0.6604(2) 0.0530(9) Uani 1 1 d GU . .
H545 H 0.7516 0.9572 0.6431 0.064 Uiso 1 1 calc R . .
C546 C 0.8177(4) 0.8880(6) 0.6872(4) 0.0530(8) Uani 1 1 d U . .
H54A H 0.8463 0.8920 0.6891 0.064 Uiso 1 1 calc R . .
H54B H 0.8098 0.8644 0.6622 0.064 Uiso 1 1 calc R . .
C551 C 0.78587(19) 0.7682(3) 0.78649(19) 0.0526(8) Uani 1 1 d GU . .
C552 C 0.76431(18) 0.8266(3) 0.7752(2) 0.0526(8) Uani 1 1 d GU . .
H552 H 0.7431 0.8398 0.7895 0.063 Uiso 1 1 calc R . .
C553 C 0.77444(19) 0.8653(3) 0.7425(2) 0.0528(8) Uani 1 1 d GU . .
H553 H 0.7600 0.9044 0.7349 0.063 Uiso 1 1 calc R . .
C554 C 0.8061(2) 0.8456(3) 0.7211(2) 0.0531(8) Uani 1 1 d GU . .
C555 C 0.82769(16) 0.7871(2) 0.73245(16) 0.0537(8) Uani 1 1 d GU . .
C556 C 0.81756(16) 0.7484(2) 0.76512(16) 0.0536(8) Uani 1 1 d GU . .
C561 C 0.8391(2) 0.6900(3) 0.7764(2) 0.0543(9) Uani 1 1 d GU . .
H561 H 0.8323 0.6641 0.7983 0.065 Uiso 1 1 calc R . .
C562 C 0.8708(2) 0.6703(3) 0.7551(2) 0.0549(9) Uani 1 1 d GU . .
H562 H 0.8852 0.6312 0.7626 0.066 Uiso 1 1 calc R . .
C563 C 0.88095(18) 0.7090(3) 0.7224(2) 0.0550(9) Uani 1 1 d GU . .
H563 H 0.9022 0.6957 0.7081 0.066 Uiso 1 1 calc R . .
C564 C 0.85939(19) 0.7674(3) 0.71108(19) 0.0545(9) Uani 1 1 d GU . .
H564 H 0.8662 0.7933 0.6892 0.065 Uiso 1 1 calc R . .
N611 N 0.5501(2) 1.0749(4) 0.7660(2) 0.0596(10) Uani 1 1 d GU . .
C612 C 0.5553(2) 1.0400(4) 0.7304(2) 0.0593(9) Uani 1 1 d GU . .
C613 C 0.5255(2) 0.9977(4) 0.7135(2) 0.0597(10) Uani 1 1 d GU . .
H613 H 0.5290 0.9744 0.6897 0.072 Uiso 1 1 calc R . .
C614 C 0.4905(2) 0.9903(4) 0.7321(3) 0.0601(11) Uani 1 1 d GU . .
H614 H 0.4706 0.9620 0.7207 0.072 Uiso 1 1 calc R . .
C615 C 0.4853(2) 1.0251(4) 0.7677(3) 0.0601(11) Uani 1 1 d GU . .
H615 H 0.4619 1.0201 0.7801 0.072 Uiso 1 1 calc R . .
C616 C 0.5151(2) 1.0674(4) 0.7846(2) 0.0600(11) Uani 1 1 d GU . .
H616 H 0.5116 1.0907 0.8084 0.072 Uiso 1 1 calc R . .
N621 N 0.6418(2) 1.1224(4) 0.6989(3) 0.0575(8) Uani 1 1 d GU . .
N622 N 0.6106(2) 1.1142(4) 0.7245(2) 0.0583(9) Uani 1 1 d GU . .
C623 C 0.5882(2) 1.0558(4) 0.7113(3) 0.0586(9) Uani 1 1 d GU . .
C624 C 0.6055(3) 1.0279(4) 0.6774(3) 0.0585(9) Uani 1 1 d GU . .
H624 H 0.5967 0.9895 0.6628 0.070 Uiso 1 1 calc R . .
C625 C 0.6386(2) 1.0691(4) 0.6698(2) 0.0580(9) Uani 1 1 d GU . .
H625 H 0.6553 1.0623 0.6493 0.070 Uiso 1 1 calc R . .
C626 C 0.6676(4) 1.1783(7) 0.7050(4) 0.0562(8) Uani 1 1 d U . .
H62A H 0.6534 1.2165 0.7157 0.067 Uiso 1 1 calc R . .
H62B H 0.6765 1.1924 0.6793 0.067 Uiso 1 1 calc R . .
N631 N 0.8835(2) 0.9398(3) 0.7744(2) 0.0444(9) Uani 1 1 d GU . .
C632 C 0.8665(2) 0.9127(3) 0.8075(2) 0.0445(8) Uani 1 1 d GU . .
C633 C 0.8790(2) 0.8497(4) 0.8232(2) 0.0443(9) Uani 1 1 d GU . .
H633 H 0.8676 0.8316 0.8454 0.053 Uiso 1 1 calc R . .
C634 C 0.9087(2) 0.8137(3) 0.8058(2) 0.0445(10) Uani 1 1 d GU . .
H634 H 0.9171 0.7715 0.8163 0.053 Uiso 1 1 calc R . .
C635 C 0.9257(2) 0.8408(3) 0.7727(2) 0.0448(10) Uani 1 1 d GU . .
H635 H 0.9456 0.8167 0.7611 0.054 Uiso 1 1 calc R . .
C636 C 0.9132(2) 0.9038(3) 0.7570(2) 0.0446(10) Uani 1 1 d GU . .
H636 H 0.9246 0.9220 0.7349 0.054 Uiso 1 1 calc R . .
N641 N 0.8065(2) 1.0556(3) 0.8293(2) 0.0467(8) Uani 1 1 d GU . .
N642 N 0.8345(2) 1.0203(4) 0.8074(2) 0.0456(8) Uani 1 1 d GU . .
C643 C 0.8385(2) 0.9527(3) 0.8231(2) 0.0451(8) Uani 1 1 d GU . .
C644 C 0.8129(2) 0.9463(3) 0.8546(2) 0.0456(9) Uani 1 1 d GU . .
H644 H 0.8097 0.9073 0.8701 0.055 Uiso 1 1 calc R . .
C645 C 0.7932(2) 1.0099(4) 0.8585(2) 0.0461(9) Uani 1 1 d GU . .
H645 H 0.7748 1.0198 0.8769 0.055 Uiso 1 1 calc R . .
C646 C 0.7979(3) 1.1242(6) 0.8236(4) 0.0487(8) Uani 1 1 d U . .
H64A H 0.8211 1.1471 0.8148 0.058 Uiso 1 1 calc R . .
H64B H 0.7924 1.1440 0.8493 0.058 Uiso 1 1 calc R . .
C651 C 0.70301(18) 1.1622(3) 0.7333(2) 0.0543(8) Uani 1 1 d GU . .
C652 C 0.7098(2) 1.0964(3) 0.7483(2) 0.0531(8) Uani 1 1 d GU . .
H652 H 0.6942 1.0601 0.7382 0.064 Uiso 1 1 calc R . .
C653 C 0.7399(2) 1.0848(2) 0.7783(2) 0.0519(8) Uani 1 1 d GU . .
H653 H 0.7444 1.0407 0.7883 0.062 Uiso 1 1 calc R . .
C654 C 0.76318(19) 1.1390(3) 0.79332(19) 0.0510(8) Uani 1 1 d GU . .
C655 C 0.75640(15) 1.2049(2) 0.77834(16) 0.0525(8) Uani 1 1 d GU . .
C656 C 0.72631(15) 1.2165(2) 0.74832(16) 0.0536(8) Uani 1 1 d GU . .
C661 C 0.71952(19) 1.2823(3) 0.7333(2) 0.0540(9) Uani 1 1 d GU . .
H661 H 0.6994 1.2900 0.7133 0.065 Uiso 1 1 calc R . .
C662 C 0.7428(2) 1.3365(2) 0.7484(2) 0.0542(9) Uani 1 1 d GU . .
H662 H 0.7383 1.3806 0.7383 0.065 Uiso 1 1 calc R . .
C663 C 0.7729(2) 1.3249(3) 0.7784(2) 0.0538(9) Uani 1 1 d GU . .
H663 H 0.7885 1.3612 0.7884 0.065 Uiso 1 1 calc R . .
C664 C 0.77970(18) 1.2591(3) 0.7934(2) 0.0533(9) Uani 1 1 d GU . .
H664 H 0.7998 1.2513 0.8135 0.064 Uiso 1 1 calc R . .
B11 B 0.3180(4) 0.3031(8) 0.9397(5) 0.0906(14) Uiso 1 1 d DU . .
F12 F 0.3435(3) 0.3298(4) 0.9727(3) 0.0898(15) Uiso 1 1 d DU . .
F13 F 0.3395(3) 0.2998(4) 0.9064(3) 0.0892(15) Uiso 1 1 d DU . .
F14 F 0.3047(3) 0.2381(4) 0.9492(3) 0.0924(16) Uiso 1 1 d DU . .
F15 F 0.2855(3) 0.3451(5) 0.9326(3) 0.0916(16) Uiso 1 1 d DU . .
B21 B 0.5292(5) 1.2392(8) 0.7980(5) 0.0943(14) Uiso 1 1 d DU . .
F22 F 0.5524(3) 1.2182(4) 0.7661(3) 0.0937(16) Uiso 1 1 d DU . .
F23 F 0.5409(3) 1.2038(4) 0.8322(3) 0.0925(16) Uiso 1 1 d DU . .
F24 F 0.5339(3) 1.3085(4) 0.8044(3) 0.0964(16) Uiso 1 1 d DU . .
F25 F 0.4898(3) 1.2275(5) 0.7874(3) 0.0954(16) Uiso 1 1 d DU . .
B31 B 0.9550(4) 0.1251(7) 0.8127(4) 0.0749(12) Uiso 1 1 d DU . .
F32 F 0.9539(2) 0.1799(4) 0.8388(2) 0.0774(14) Uiso 1 1 d DU . .
F33 F 0.9852(2) 0.0827(4) 0.8266(2) 0.0734(14) Uiso 1 1 d DU . .
F34 F 0.9198(2) 0.0897(4) 0.8105(3) 0.0748(14) Uiso 1 1 d DU . .
F35 F 0.9622(2) 0.1514(4) 0.7758(2) 0.0754(14) Uiso 1 1 d DU . .
B41 B 0.5988(4) 0.8706(8) 0.9298(5) 0.0939(14) Uiso 1 1 d DU . .
F42 F 0.6326(3) 0.8936(4) 0.9154(3) 0.0939(16) Uiso 1 1 d DU . .
F43 F 0.5669(3) 0.8917(4) 0.9070(3) 0.0952(16) Uiso 1 1 d DU . .
F44 F 0.5954(3) 0.8989(5) 0.9680(3) 0.0942(16) Uiso 1 1 d DU . .
F45 F 0.5999(3) 0.8014(4) 0.9320(3) 0.0927(16) Uiso 1 1 d DU . .
B51 B 0.6860(5) 0.9492(8) 0.5819(5) 0.1069(16) Uiso 1 1 d DU . .
F52 F 0.7139(3) 0.8997(5) 0.5936(3) 0.1060(17) Uiso 1 1 d DU . .
F53 F 0.6496(3) 0.9225(5) 0.5761(3) 0.1088(17) Uiso 1 1 d DU . .
F54 F 0.6967(3) 0.9822(5) 0.5484(3) 0.1059(17) Uiso 1 1 d DU . .
F55 F 0.6884(3) 0.9998(5) 0.6114(3) 0.1073(17) Uiso 1 1 d DU . .
B61 B 0.5165(4) 0.8726(7) 0.6225(4) 0.0833(13) Uiso 1 1 d DU . .
F62 F 0.5172(2) 0.8010(4) 0.6190(3) 0.0832(15) Uiso 1 1 d DU . .
F63 F 0.5046(2) 0.9012(4) 0.5858(3) 0.0847(15) Uiso 1 1 d DU . .
F64 F 0.4900(3) 0.8897(4) 0.6503(3) 0.0834(15) Uiso 1 1 d DU . .
F65 F 0.5534(2) 0.8959(4) 0.6354(3) 0.0825(15) Uiso 1 1 d DU . .
B71 B 0.5677(4) 0.5770(7) 0.6631(4) 0.0795(13) Uiso 1 1 d DU . .
F72 F 0.5401(2) 0.5576(4) 0.6339(2) 0.0798(14) Uiso 1 1 d DU . .
F73 F 0.5657(2) 0.6467(4) 0.6674(3) 0.0827(14) Uiso 1 1 d DU . .
F74 F 0.5619(2) 0.5457(4) 0.6991(2) 0.0786(14) Uiso 1 1 d DU . .
F75 F 0.6044(2) 0.5586(4) 0.6520(3) 0.0783(14) Uiso 1 1 d DU . .
B81 B 0.7856(5) 0.2249(9) 0.9227(5) 0.1204(18) Uiso 1 1 d DU . .
F82 F 0.8159(3) 0.2376(5) 0.8976(3) 0.1188(19) Uiso 1 1 d DU . .
F83 F 0.7589(3) 0.2778(5) 0.9196(3) 0.122(2) Uiso 1 1 d DU . .
F84 F 0.8014(3) 0.2180(5) 0.9621(3) 0.1207(19) Uiso 1 1 d DU . .
F85 F 0.7675(3) 0.1638(5) 0.9125(4) 0.1206(19) Uiso 1 1 d DU . .
B91 B 0.8790(3) 0.4361(6) 0.7346(3) 0.098(3) Uiso 0.50 1 d PDU . .
F92 F 0.8796(4) 0.4194(8) 0.6944(3) 0.100(3) Uiso 0.50 1 d PDU . .
F93 F 0.9064(3) 0.3964(7) 0.7568(4) 0.097(3) Uiso 0.50 1 d PDU . .
F94 F 0.8889(5) 0.5043(5) 0.7398(5) 0.097(3) Uiso 0.50 1 d PDU . .
F95 F 0.8419(3) 0.4229(10) 0.7468(4) 0.097(3) Uiso 0.50 1 d PDU . .
B101 B 0.7176(3) 0.5057(5) 0.8405(2) 0.078(2) Uiso 0.50 1 d PDU . .
F102 F 0.6814(3) 0.4849(6) 0.8523(3) 0.078(2) Uiso 0.50 1 d PDU . .
F103 F 0.7213(3) 0.4691(6) 0.8055(3) 0.077(2) Uiso 0.50 1 d PDU . .
F104 F 0.7105(4) 0.5717(4) 0.8269(4) 0.078(2) Uiso 0.50 1 d PDU . .
F105 F 0.7442(3) 0.4739(8) 0.8680(3) 0.080(2) Uiso 0.50 1 d PDU . .
C11S C 0.7820(5) 0.0907(9) 1.0297(6) 0.102(3) Uiso 1 1 d DU . .
H11A H 0.8001 0.0888 1.0091 0.153 Uiso 1 1 calc R . .
H11B H 0.7723 0.0454 1.0346 0.153 Uiso 1 1 calc R . .
H11C H 0.7952 0.1085 1.0540 0.153 Uiso 1 1 calc R . .
C12S C 0.7485(5) 0.1358(9) 1.0166(6) 0.101(3) Uiso 1 1 d DU . .
N13S N 0.7210(4) 0.1693(8) 1.0049(5) 0.101(3) Uiso 1 1 d DU . .
C21S C 0.6439(5) 0.8899(7) 1.0645(5) 0.077(2) Uiso 1 1 d DU . .
H21A H 0.6646 0.9112 1.0509 0.115 Uiso 1 1 calc R . .
H21B H 0.6536 0.8780 1.0914 0.115 Uiso 1 1 calc R . .
H21C H 0.6221 0.9211 1.0654 0.115 Uiso 1 1 calc R . .
C22S C 0.6305(5) 0.8271(7) 1.0425(5) 0.076(2) Uiso 1 1 d DU . .
N23S N 0.6187(4) 0.7812(6) 1.0226(4) 0.074(2) Uiso 1 1 d DU . .
C31S C 0.6431(4) 0.4492(6) 0.7132(4) 0.056(2) Uiso 1 1 d DU . .
H31A H 0.6555 0.4415 0.6886 0.084 Uiso 1 1 calc R . .
H31B H 0.6150 0.4449 0.7082 0.084 Uiso 1 1 calc R . .
H31C H 0.6525 0.4160 0.7329 0.084 Uiso 1 1 calc R . .
C32S C 0.6528(4) 0.5183(6) 0.7282(4) 0.0549(19) Uiso 1 1 d DU . .
N33S N 0.6610(3) 0.5704(5) 0.7399(3) 0.054(2) Uiso 1 1 d DU . .
C41S C 0.9704(4) 1.0859(7) 0.6855(4) 0.064(2) Uiso 1 1 d DU . .
H41A H 0.9728 1.0595 0.6615 0.096 Uiso 1 1 calc R . .
H41B H 0.9940 1.0809 0.7031 0.096 Uiso 1 1 calc R . .
H41C H 0.9666 1.1333 0.6786 0.096 Uiso 1 1 calc R . .
C42S C 0.9366(4) 1.0614(7) 0.7058(4) 0.062(2) Uiso 1 1 d DU . .
N43S N 0.9091(3) 1.0470(5) 0.7224(3) 0.060(2) Uiso 1 1 d DU . .
C51S C 0.7132(5) 0.4896(9) 0.6539(6) 0.093(3) Uiso 1 1 d DU . .
H51A H 0.7098 0.5002 0.6816 0.140 Uiso 1 1 calc R . .
H51B H 0.6924 0.4597 0.6436 0.140 Uiso 1 1 calc R . .
H51C H 0.7125 0.5312 0.6384 0.140 Uiso 1 1 calc R . .
C52S C 0.7483(5) 0.4583(9) 0.6513(6) 0.094(3) Uiso 1 1 d DU . .
N53S N 0.7814(4) 0.4287(7) 0.6525(5) 0.095(3) Uiso 1 1 d DU . .
C61S C 0.7164(6) 0.1065(10) 0.4817(7) 0.123(4) Uiso 1 1 d DU . .
H61A H 0.7279 0.1462 0.4701 0.185 Uiso 1 1 calc R . .
H61B H 0.7251 0.1038 0.5098 0.185 Uiso 1 1 calc R . .
H61C H 0.6881 0.1101 0.4787 0.185 Uiso 1 1 calc R . .
C62S C 0.7286(7) 0.0459(11) 0.4615(7) 0.123(4) Uiso 1 1 d DU . .
N63S N 0.7394(5) 0.0030(9) 0.4413(6) 0.124(4) Uiso 1 1 d DU . .
C71S C 0.8731(5) 0.2724(9) 0.0945(6) 0.102(3) Uiso 1 1 d DU . .
H71A H 0.8755 0.3156 0.1083 0.152 Uiso 1 1 calc R . .
H71B H 0.8774 0.2789 0.0666 0.152 Uiso 1 1 calc R . .
H71C H 0.8923 0.2409 0.1064 0.152 Uiso 1 1 calc R . .
C72S C 0.8332(5) 0.2447(10) 0.0978(6) 0.101(3) Uiso 1 1 d DU . .
N73S N 0.8041(5) 0.2224(8) 0.1050(5) 0.101(3) Uiso 1 1 d DU . .
C81S C 0.5212(6) 0.4561(12) 0.7633(7) 0.136(4) Uiso 1 1 d DU . .
H81A H 0.5146 0.5033 0.7583 0.205 Uiso 1 1 calc R . .
H81B H 0.4993 0.4332 0.7740 0.205 Uiso 1 1 calc R . .
H81C H 0.5270 0.4345 0.7385 0.205 Uiso 1 1 calc R . .
C82S C 0.5548(7) 0.4518(13) 0.7913(7) 0.137(4) Uiso 1 1 d DU . .
N83S N 0.5814(6) 0.4594(10) 0.8144(6) 0.137(4) Uiso 1 1 d DU . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0405(9) 0.0802(13) 0.0525(10) 0.0139(8) -0.0043(7) -0.0079(8)
Cu2 0.0750(11) 0.0578(10) 0.0425(9) -0.0079(8) 0.0041(8) 0.0183(9)
Cu3 0.0369(8) 0.0484(9) 0.0454(9) -0.0096(7) 0.0047(7) -0.0074(7)
Cu4 0.0549(9) 0.0558(10) 0.0460(9) -0.0023(7) 0.0017(7) 0.0127(8)
Cu5 0.0413(8) 0.0523(10) 0.0447(9) -0.0068(7) 0.0106(7) -0.0111(7)
Cu6 0.0251(7) 0.0428(9) 0.0404(8) 0.0007(6) 0.0064(6) 0.0043(6)
N111 0.053(2) 0.061(2) 0.050(2) 0.0017(18) -0.0059(17) -0.0054(18)
C112 0.0532(19) 0.061(2) 0.0499(19) 0.0019(17) -0.0055(16) -0.0053(17)
C113 0.053(2) 0.061(2) 0.050(2) 0.0017(18) -0.0063(18) -0.0057(18)
C114 0.054(2) 0.061(2) 0.050(2) 0.0015(19) -0.0066(18) -0.0055(19)
C115 0.054(2) 0.061(2) 0.051(2) 0.0014(19) -0.0065(19) -0.0054(19)
C116 0.054(2) 0.061(2) 0.051(2) 0.0015(19) -0.0062(18) -0.0055(19)
N121 0.0543(17) 0.0598(18) 0.0492(17) 0.0032(15) -0.0021(15) -0.0040(15)
N122 0.0536(18) 0.0600(19) 0.0490(18) 0.0029(16) -0.0033(15) -0.0046(16)
C123 0.0535(18) 0.0604(19) 0.0493(18) 0.0026(16) -0.0039(15) -0.0050(16)
C124 0.0538(19) 0.0603(19) 0.0492(19) 0.0028(17) -0.0031(16) -0.0048(17)
C125 0.0543(18) 0.0602(19) 0.0493(18) 0.0030(16) -0.0023(16) -0.0045(16)
C126 0.0551(17) 0.0593(18) 0.0496(17) 0.0039(15) -0.0007(14) -0.0030(15)
N131 0.057(2) 0.061(2) 0.048(2) 0.0070(17) 0.0011(18) 0.0002(18)
C132 0.0563(18) 0.061(2) 0.0476(19) 0.0070(16) 0.0013(16) 0.0006(17)
C133 0.057(2) 0.061(2) 0.048(2) 0.0071(18) 0.0010(18) 0.0002(18)
C134 0.057(2) 0.061(2) 0.048(2) 0.0074(18) 0.0006(18) -0.0001(19)
C135 0.057(2) 0.061(2) 0.049(2) 0.0076(19) 0.0007(19) -0.0001(19)
C136 0.057(2) 0.061(2) 0.048(2) 0.0073(18) 0.0009(18) 0.0001(19)
N141 0.0553(17) 0.0590(18) 0.0472(17) 0.0058(15) 0.0022(15) 0.0013(15)
N142 0.0553(18) 0.0592(19) 0.0469(18) 0.0067(15) 0.0022(16) 0.0017(16)
C143 0.0556(18) 0.0599(19) 0.0470(18) 0.0068(15) 0.0018(15) 0.0015(16)
C144 0.0555(18) 0.060(2) 0.0470(19) 0.0065(16) 0.0018(16) 0.0019(17)
C145 0.0554(18) 0.0594(19) 0.0470(18) 0.0060(16) 0.0020(16) 0.0018(16)
C146 0.0556(17) 0.0587(18) 0.0481(17) 0.0052(15) 0.0019(15) 0.0003(15)
C151 0.0556(16) 0.0591(17) 0.0499(16) 0.0044(14) 0.0006(14) -0.0019(15)
C152 0.0556(17) 0.0586(18) 0.0495(17) 0.0049(15) 0.0011(15) -0.0013(16)
C153 0.0558(17) 0.0586(18) 0.0494(17) 0.0049(15) 0.0013(15) -0.0009(16)
C154 0.0560(16) 0.0588(17) 0.0492(16) 0.0051(14) 0.0016(14) -0.0004(15)
C155 0.0567(17) 0.0589(17) 0.0503(17) 0.0048(14) 0.0016(14) -0.0010(15)
C156 0.0566(17) 0.0591(17) 0.0504(17) 0.0045(14) 0.0012(14) -0.0016(15)
C161 0.0573(18) 0.0593(19) 0.0511(18) 0.0044(16) 0.0016(16) -0.0018(17)
C162 0.0579(19) 0.0595(19) 0.0517(19) 0.0043(17) 0.0020(17) -0.0018(17)
C163 0.0580(19) 0.059(2) 0.0516(19) 0.0049(17) 0.0020(17) -0.0014(17)
C164 0.0575(18) 0.0591(19) 0.0510(18) 0.0049(16) 0.0018(16) -0.0011(17)
N211 0.071(2) 0.058(2) 0.052(2) -0.0024(18) 0.0099(18) 0.0080(19)
C212 0.071(2) 0.057(2) 0.051(2) -0.0019(17) 0.0100(17) 0.0079(18)
C213 0.071(2) 0.057(2) 0.051(2) -0.0023(18) 0.0105(18) 0.0083(19)
C214 0.071(2) 0.058(2) 0.052(2) -0.0026(19) 0.0107(19) 0.008(2)
C215 0.072(2) 0.058(2) 0.052(2) -0.0026(19) 0.0104(19) 0.008(2)
C216 0.072(2) 0.058(2) 0.052(2) -0.0026(19) 0.0100(19) 0.008(2)
N221 0.0698(19) 0.0575(18) 0.0516(18) -0.0008(15) 0.0084(15) 0.0060(16)
N222 0.0696(19) 0.0571(19) 0.0512(19) -0.0008(16) 0.0091(16) 0.0068(17)
C223 0.0698(19) 0.0571(19) 0.0512(19) -0.0012(16) 0.0095(16) 0.0074(17)
C224 0.070(2) 0.057(2) 0.0514(19) -0.0011(17) 0.0091(17) 0.0071(17)
C225 0.070(2) 0.057(2) 0.0515(19) -0.0010(16) 0.0087(17) 0.0067(17)
C226 0.0704(18) 0.0583(18) 0.0523(18) -0.0008(15) 0.0068(15) 0.0042(16)
N231 0.072(2) 0.062(2) 0.056(2) -0.0169(18) 0.0078(19) -0.0046(19)
C232 0.072(2) 0.063(2) 0.056(2) -0.0158(17) 0.0080(18) -0.0045(18)
C233 0.073(2) 0.063(2) 0.057(2) -0.0169(18) 0.0080(19) -0.0046(19)
C234 0.073(2) 0.063(2) 0.057(2) -0.0177(19) 0.008(2) -0.005(2)
C235 0.072(2) 0.063(2) 0.057(2) -0.0180(19) 0.008(2) -0.004(2)
C236 0.072(2) 0.063(2) 0.057(2) -0.0176(19) 0.008(2) -0.004(2)
N241 0.0733(19) 0.0624(19) 0.0547(18) -0.0101(15) 0.0068(16) -0.0035(16)
N242 0.0728(19) 0.062(2) 0.0550(19) -0.0119(16) 0.0074(17) -0.0039(17)
C243 0.0729(19) 0.063(2) 0.0553(19) -0.0135(16) 0.0080(17) -0.0045(17)
C244 0.074(2) 0.063(2) 0.055(2) -0.0124(17) 0.0078(18) -0.0044(18)
C245 0.074(2) 0.063(2) 0.0549(19) -0.0112(16) 0.0074(17) -0.0042(18)
C246 0.0729(18) 0.0617(19) 0.0545(18) -0.0067(15) 0.0056(16) -0.0018(16)
C251 0.0712(18) 0.0593(18) 0.0534(17) -0.0012(14) 0.0053(15) 0.0025(15)
C252 0.0716(18) 0.0598(19) 0.0537(18) -0.0018(15) 0.0048(16) 0.0014(16)
C253 0.0720(18) 0.0603(19) 0.0541(18) -0.0026(15) 0.0046(16) 0.0006(16)
C254 0.0724(18) 0.0609(18) 0.0545(17) -0.0036(14) 0.0046(15) -0.0001(16)
C255 0.0724(18) 0.0607(18) 0.0549(18) -0.0019(15) 0.0039(15) 0.0008(16)
C256 0.0719(18) 0.0603(18) 0.0546(18) -0.0013(15) 0.0043(15) 0.0015(16)
C261 0.0724(19) 0.061(2) 0.0556(19) -0.0011(16) 0.0036(17) 0.0012(17)
C262 0.073(2) 0.061(2) 0.056(2) -0.0009(17) 0.0032(18) 0.0009(18)
C263 0.073(2) 0.061(2) 0.056(2) -0.0012(17) 0.0027(18) 0.0008(18)
C264 0.0729(19) 0.061(2) 0.0557(19) -0.0015(16) 0.0031(17) 0.0009(18)
N311 0.049(2) 0.093(2) 0.063(2) 0.012(2) 0.0097(18) -0.007(2)
C312 0.0488(19) 0.093(2) 0.062(2) 0.0115(19) 0.0097(17) -0.0072(18)
C313 0.050(2) 0.093(2) 0.063(2) 0.012(2) 0.0098(18) -0.007(2)
C314 0.051(2) 0.093(2) 0.064(2) 0.013(2) 0.0100(19) -0.006(2)
C315 0.051(2) 0.093(3) 0.064(2) 0.013(2) 0.0099(19) -0.006(2)
C316 0.050(2) 0.093(2) 0.064(2) 0.013(2) 0.0098(19) -0.006(2)
N321 0.0454(17) 0.091(2) 0.0592(19) 0.0062(17) 0.0084(15) -0.0094(16)
N322 0.0461(18) 0.092(2) 0.0598(19) 0.0080(18) 0.0089(16) -0.0089(17)
C323 0.0469(18) 0.092(2) 0.061(2) 0.0095(18) 0.0093(16) -0.0083(17)
C324 0.0462(18) 0.092(2) 0.060(2) 0.0088(18) 0.0092(16) -0.0089(18)
C325 0.0458(18) 0.092(2) 0.060(2) 0.0076(18) 0.0089(16) -0.0094(18)
C326 0.0441(16) 0.088(2) 0.0581(18) 0.0028(16) 0.0073(15) -0.0093(16)
N331 0.0360(18) 0.068(2) 0.051(2) -0.0023(18) 0.0042(17) -0.0081(18)
C332 0.0363(16) 0.069(2) 0.0506(19) -0.0025(16) 0.0041(15) -0.0080(16)
C333 0.0364(18) 0.068(2) 0.051(2) -0.0021(18) 0.0040(17) -0.0078(18)
C334 0.0365(18) 0.069(2) 0.051(2) -0.0018(19) 0.0040(18) -0.0079(19)
C335 0.0364(19) 0.068(2) 0.051(2) -0.0018(19) 0.0040(18) -0.0079(19)
C336 0.0363(18) 0.068(2) 0.051(2) -0.0021(19) 0.0042(18) -0.0081(19)
N341 0.0375(15) 0.0730(19) 0.0515(18) -0.0035(15) 0.0039(14) -0.0081(15)
N342 0.0368(16) 0.071(2) 0.0508(18) -0.0033(16) 0.0038(15) -0.0082(16)
C343 0.0367(16) 0.070(2) 0.0505(18) -0.0031(16) 0.0039(15) -0.0080(16)
C344 0.0370(16) 0.070(2) 0.0507(19) -0.0035(16) 0.0040(16) -0.0080(16)
C345 0.0375(16) 0.071(2) 0.0511(19) -0.0036(16) 0.0040(15) -0.0080(16)
C346 0.0387(15) 0.0766(19) 0.0531(17) -0.0032(15) 0.0040(14) -0.0082(15)
C351 0.0427(16) 0.085(2) 0.0570(17) -0.0007(15) 0.0060(14) -0.0090(15)
C352 0.0419(16) 0.084(2) 0.0561(18) -0.0016(16) 0.0056(15) -0.0089(16)
C353 0.0408(16) 0.082(2) 0.0553(18) -0.0025(16) 0.0051(15) -0.0088(16)
C354 0.0402(15) 0.0804(19) 0.0548(17) -0.0033(15) 0.0045(14) -0.0085(15)
C355 0.0414(16) 0.083(2) 0.0562(18) -0.0038(16) 0.0048(14) -0.0083(15)
C356 0.0421(16) 0.084(2) 0.0569(18) -0.0030(16) 0.0052(14) -0.0084(15)
C361 0.0423(17) 0.084(2) 0.0574(19) -0.0041(17) 0.0051(16) -0.0083(17)
C362 0.0424(18) 0.084(2) 0.058(2) -0.0049(18) 0.0049(16) -0.0080(17)
C363 0.0421(18) 0.084(2) 0.058(2) -0.0050(18) 0.0049(16) -0.0081(17)
C364 0.0417(17) 0.083(2) 0.0570(19) -0.0046(17) 0.0050(16) -0.0082(17)
N411 0.055(2) 0.053(2) 0.050(2) -0.0008(18) 0.0118(17) 0.0051(18)
C412 0.0554(19) 0.0527(19) 0.0498(19) -0.0007(16) 0.0112(16) 0.0049(17)
C413 0.056(2) 0.053(2) 0.050(2) -0.0005(18) 0.0118(17) 0.0052(18)
C414 0.056(2) 0.053(2) 0.050(2) -0.0002(19) 0.0123(18) 0.0050(19)
C415 0.056(2) 0.053(2) 0.050(2) -0.0003(19) 0.0123(18) 0.0050(19)
C416 0.056(2) 0.053(2) 0.050(2) -0.0006(19) 0.0121(18) 0.0053(19)
N421 0.0551(17) 0.0524(18) 0.0505(17) -0.0009(15) 0.0087(15) 0.0026(15)
N422 0.0551(18) 0.0520(18) 0.0500(18) -0.0009(16) 0.0095(15) 0.0035(16)
C423 0.0552(18) 0.0522(18) 0.0499(18) -0.0008(15) 0.0101(15) 0.0042(16)
C424 0.0551(18) 0.0523(19) 0.0501(19) -0.0007(16) 0.0096(16) 0.0039(16)
C425 0.0551(18) 0.0523(19) 0.0502(19) -0.0007(16) 0.0091(16) 0.0033(16)
C426 0.0553(17) 0.0529(17) 0.0514(17) -0.0014(15) 0.0080(15) 0.0002(15)
N431 0.056(2) 0.056(2) 0.056(2) -0.0097(18) 0.0070(18) -0.0118(18)
C432 0.0566(19) 0.056(2) 0.055(2) -0.0096(16) 0.0071(17) -0.0114(17)
C433 0.057(2) 0.057(2) 0.056(2) -0.0097(18) 0.0074(18) -0.0117(18)
C434 0.057(2) 0.057(2) 0.057(2) -0.0098(19) 0.0073(19) -0.0115(19)
C435 0.056(2) 0.057(2) 0.056(2) -0.0100(19) 0.0071(19) -0.0113(19)
C436 0.056(2) 0.057(2) 0.056(2) -0.0100(19) 0.0072(19) -0.0115(19)
N441 0.0574(17) 0.0547(18) 0.0533(18) -0.0076(15) 0.0067(15) -0.0094(15)
N442 0.0571(18) 0.0549(19) 0.0533(19) -0.0086(16) 0.0066(16) -0.0102(16)
C443 0.0572(18) 0.0555(19) 0.0540(19) -0.0091(16) 0.0069(16) -0.0108(16)
C444 0.0577(19) 0.055(2) 0.0537(19) -0.0087(16) 0.0071(17) -0.0107(17)
C445 0.0577(18) 0.0552(19) 0.0536(19) -0.0081(16) 0.0069(16) -0.0104(16)
C446 0.0571(17) 0.0546(18) 0.0534(18) -0.0059(15) 0.0066(15) -0.0076(15)
C451 0.0558(16) 0.0539(17) 0.0525(17) -0.0024(14) 0.0073(14) -0.0023(14)
C452 0.0560(17) 0.0539(18) 0.0523(18) -0.0034(15) 0.0074(15) -0.0035(15)
C453 0.0562(17) 0.0542(18) 0.0526(18) -0.0041(15) 0.0071(15) -0.0046(15)
C454 0.0567(16) 0.0545(17) 0.0532(17) -0.0044(14) 0.0067(14) -0.0056(14)
C455 0.0567(16) 0.0551(18) 0.0542(17) -0.0031(14) 0.0064(15) -0.0047(15)
C456 0.0564(16) 0.0549(18) 0.0540(17) -0.0026(14) 0.0068(15) -0.0034(15)
C461 0.0569(18) 0.0558(19) 0.0550(19) -0.0026(16) 0.0068(16) -0.0037(16)
C462 0.0573(19) 0.056(2) 0.056(2) -0.0025(17) 0.0066(17) -0.0040(17)
C463 0.0574(19) 0.056(2) 0.056(2) -0.0027(17) 0.0064(17) -0.0044(17)
C464 0.0572(18) 0.0559(19) 0.0551(19) -0.0030(16) 0.0064(16) -0.0045(16)
N511 0.0447(18) 0.052(2) 0.053(2) 0.0022(17) 0.0058(17) -0.0096(18)
C512 0.0454(17) 0.0513(19) 0.0530(19) 0.0023(16) 0.0055(16) -0.0091(16)
C513 0.0454(18) 0.052(2) 0.053(2) 0.0022(17) 0.0056(17) -0.0089(18)
C514 0.0452(19) 0.052(2) 0.053(2) 0.0023(18) 0.0056(18) -0.0088(18)
C515 0.0449(19) 0.052(2) 0.053(2) 0.0024(18) 0.0055(18) -0.0091(19)
C516 0.0447(19) 0.052(2) 0.053(2) 0.0023(18) 0.0055(18) -0.0095(18)
N521 0.0463(16) 0.0521(17) 0.0551(18) 0.0025(14) 0.0050(14) -0.0086(15)
N522 0.0461(16) 0.0514(18) 0.0541(18) 0.0027(15) 0.0049(15) -0.0088(16)
C523 0.0462(16) 0.0513(18) 0.0536(18) 0.0026(15) 0.0053(15) -0.0090(15)
C524 0.0467(17) 0.0514(19) 0.0541(19) 0.0027(16) 0.0052(16) -0.0090(16)
C525 0.0469(17) 0.0517(19) 0.0546(19) 0.0025(16) 0.0050(16) -0.0088(16)
C526 0.0460(16) 0.0533(17) 0.0567(17) 0.0021(14) 0.0049(14) -0.0080(15)
N531 0.0457(19) 0.057(2) 0.056(2) 0.0063(18) 0.0112(17) -0.0016(17)
C532 0.0456(18) 0.0576(19) 0.0557(19) 0.0061(17) 0.0106(15) -0.0019(16)
C533 0.0462(19) 0.058(2) 0.056(2) 0.0065(18) 0.0114(17) -0.0012(18)
C534 0.047(2) 0.058(2) 0.057(2) 0.0064(19) 0.0121(18) -0.0009(18)
C535 0.047(2) 0.058(2) 0.057(2) 0.0063(19) 0.0122(18) -0.0011(19)
C536 0.046(2) 0.057(2) 0.056(2) 0.0063(19) 0.0118(18) -0.0013(18)
N541 0.0455(16) 0.0577(18) 0.0558(18) 0.0039(15) 0.0071(14) -0.0050(15)
N542 0.0451(17) 0.0576(18) 0.0552(19) 0.0044(16) 0.0081(15) -0.0043(15)
C543 0.0453(17) 0.0579(18) 0.0555(19) 0.0053(16) 0.0088(15) -0.0034(15)
C544 0.0457(18) 0.0585(19) 0.0558(19) 0.0049(17) 0.0079(16) -0.0040(16)
C545 0.0456(17) 0.0582(19) 0.0557(19) 0.0044(17) 0.0073(15) -0.0046(16)
C546 0.0455(16) 0.0570(17) 0.0570(18) 0.0028(15) 0.0063(14) -0.0059(14)
C551 0.0458(15) 0.0543(17) 0.0579(17) 0.0017(14) 0.0048(14) -0.0074(14)
C552 0.0453(16) 0.0548(18) 0.0579(18) 0.0019(15) 0.0051(15) -0.0072(15)
C553 0.0453(16) 0.0553(18) 0.0580(18) 0.0018(15) 0.0052(15) -0.0067(15)
C554 0.0455(15) 0.0561(17) 0.0581(17) 0.0018(14) 0.0056(14) -0.0067(14)
C555 0.0459(16) 0.0561(17) 0.0593(17) 0.0009(14) 0.0053(14) -0.0066(14)
C556 0.0460(16) 0.0555(17) 0.0594(17) 0.0009(14) 0.0048(14) -0.0069(14)
C561 0.0465(17) 0.0560(19) 0.0606(19) 0.0005(16) 0.0049(16) -0.0065(16)
C562 0.0469(18) 0.0566(19) 0.061(2) 0.0003(17) 0.0050(17) -0.0061(17)
C563 0.0469(18) 0.0570(19) 0.061(2) 0.0001(17) 0.0054(17) -0.0061(17)
C564 0.0465(17) 0.0567(19) 0.0605(19) 0.0005(16) 0.0056(16) -0.0061(16)
N611 0.054(2) 0.068(2) 0.056(2) -0.0020(18) 0.0001(18) 0.0138(19)
C612 0.0540(19) 0.068(2) 0.056(2) -0.0019(17) 0.0002(16) 0.0142(17)
C613 0.055(2) 0.068(2) 0.056(2) -0.0022(18) -0.0004(18) 0.0142(19)
C614 0.055(2) 0.068(2) 0.057(2) -0.0022(19) -0.0005(19) 0.0138(19)
C615 0.055(2) 0.068(2) 0.057(2) -0.0021(19) -0.0003(19) 0.014(2)
C616 0.055(2) 0.068(2) 0.056(2) -0.0021(19) -0.0001(19) 0.0138(19)
N621 0.0522(17) 0.0668(19) 0.0534(18) -0.0006(15) 0.0026(15) 0.0143(15)
N622 0.0529(18) 0.067(2) 0.0542(18) -0.0010(16) 0.0018(15) 0.0144(16)
C623 0.0533(18) 0.067(2) 0.0545(18) -0.0014(16) 0.0011(15) 0.0146(16)
C624 0.0534(18) 0.067(2) 0.0541(19) -0.0013(17) 0.0014(16) 0.0146(17)
C625 0.0528(18) 0.067(2) 0.0537(19) -0.0010(17) 0.0019(16) 0.0145(17)
C626 0.0507(17) 0.0655(18) 0.0522(17) -0.0003(15) 0.0044(14) 0.0133(15)
N631 0.0376(18) 0.051(2) 0.0439(19) -0.0018(17) 0.0016(16) 0.0038(17)
C632 0.0376(17) 0.0519(19) 0.0436(18) -0.0018(16) 0.0019(15) 0.0039(15)
C633 0.0376(19) 0.051(2) 0.0438(19) -0.0017(17) 0.0011(16) 0.0035(17)
C634 0.0378(19) 0.051(2) 0.044(2) -0.0015(18) 0.0008(17) 0.0035(17)
C635 0.0381(19) 0.051(2) 0.044(2) -0.0019(18) 0.0012(17) 0.0038(18)
C636 0.0380(19) 0.051(2) 0.044(2) -0.0018(18) 0.0015(17) 0.0039(17)
N641 0.0402(16) 0.0555(17) 0.0447(17) -0.0017(14) 0.0048(14) 0.0059(14)
N642 0.0389(17) 0.0542(18) 0.0440(17) -0.0018(15) 0.0040(14) 0.0049(15)
C643 0.0384(16) 0.0532(18) 0.0438(17) -0.0019(15) 0.0033(14) 0.0041(15)
C644 0.0388(17) 0.0540(19) 0.0440(18) -0.0019(16) 0.0038(15) 0.0043(16)
C645 0.0393(17) 0.0548(18) 0.0443(18) -0.0018(16) 0.0042(15) 0.0049(15)
C646 0.0426(16) 0.0576(17) 0.0464(17) -0.0015(15) 0.0061(14) 0.0076(14)
C651 0.0488(16) 0.0636(17) 0.0508(16) -0.0003(14) 0.0064(13) 0.0120(14)
C652 0.0475(17) 0.0624(18) 0.0499(17) -0.0008(15) 0.0066(14) 0.0111(15)
C653 0.0462(17) 0.0610(18) 0.0489(17) -0.0010(15) 0.0068(14) 0.0103(15)
C654 0.0453(16) 0.0600(17) 0.0483(16) -0.0011(14) 0.0071(13) 0.0093(14)
C655 0.0470(16) 0.0614(17) 0.0498(17) -0.0006(15) 0.0083(14) 0.0101(14)
C656 0.0483(16) 0.0626(18) 0.0507(17) -0.0001(15) 0.0080(14) 0.0112(14)
C661 0.0487(18) 0.0628(19) 0.0514(18) 0.0001(16) 0.0091(15) 0.0113(16)
C662 0.0489(18) 0.063(2) 0.0519(19) 0.0002(17) 0.0098(16) 0.0110(17)
C663 0.0485(18) 0.062(2) 0.0517(19) -0.0001(17) 0.0099(16) 0.0105(17)
C664 0.0479(18) 0.0619(19) 0.0509(18) -0.0004(16) 0.0092(15) 0.0103(16)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N311 1.982(7) . ?
Cu1 N111 1.993(6) . ?
Cu1 F12 2.011(9) . ?
Cu1 N122 2.034(6) . ?
Cu1 N322 2.228(7) . ?
Cu2 N211 1.948(6) . ?
Cu2 N13S 1.968(15) . ?
Cu2 N131 2.011(6) . ?
Cu2 N222 2.075(6) . ?
Cu2 N142 2.138(6) . ?
Cu3 N23S 1.982(12) . ?
Cu3 N331 2.009(5) . ?
Cu3 N342 2.013(6) . ?
Cu3 N231 2.031(6) . ?
Cu3 N242 2.223(7) . ?
Cu4 F22 1.999(9) . ?
Cu4 N611 2.009(6) . ?
Cu4 N411 2.023(6) . ?
Cu4 N422 2.042(5) . ?
Cu4 N622 2.138(6) . ?
Cu5 N511 1.977(5) . ?
Cu5 N431 1.998(6) . ?
Cu5 N33S 2.014(10) . ?
Cu5 N522 2.052(6) . ?
Cu5 N442 2.199(6) . ?
Cu6 N631 1.999(5) . ?
Cu6 N531 2.003(5) . ?
Cu6 N43S 2.010(11) . ?
Cu6 N642 2.032(5) . ?
Cu6 N542 2.196(6) . ?
N111 C112 1.3900 . ?
N111 C116 1.3900 . ?
C112 C123 1.348(8) . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
N121 C126 1.363(13) . ?
N121 N122 1.4200 . ?
N121 C125 1.4200 . ?
N122 C123 1.4200 . ?
C123 C124 1.4200 . ?
C124 C125 1.4200 . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 C151 1.549(13) . ?
C126 H12A 0.9700 . ?
C126 H12B 0.9700 . ?
N131 C132 1.3900 . ?
N131 C136 1.3900 . ?
C132 C143 1.367(8) . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 C135 1.3900 . ?
C134 H134 0.9300 . ?
C135 C136 1.3900 . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
N141 C146 1.417(13) . ?
N141 C145 1.4200 . ?
N141 N142 1.4200 . ?
N142 C143 1.4200 . ?
C143 C144 1.4200 . ?
C144 C145 1.4200 . ?
C144 H144 0.9300 . ?
C145 H145 0.9300 . ?
C146 C154 1.536(13) . ?
C146 H14A 0.9700 . ?
C146 H14B 0.9700 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C152 H152 0.9300 . ?
C153 C154 1.3900 . ?
C153 H153 0.9300 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C155 C164 1.3900 . ?
C156 C161 1.3900 . ?
C161 C162 1.3900 . ?
C161 H161 0.9300 . ?
C162 C163 1.3900 . ?
C162 H162 0.9300 . ?
C163 C164 1.3900 . ?
C163 H163 0.9300 . ?
C164 H164 0.9300 . ?
N211 C212 1.3900 . ?
N211 C216 1.3900 . ?
C212 C223 1.320(8) . ?
C212 C213 1.3900 . ?
C213 C214 1.3900 . ?
C213 H213 0.9300 . ?
C214 C215 1.3900 . ?
C214 H214 0.9300 . ?
C215 C216 1.3900 . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
N221 C226 1.361(14) . ?
N221 C225 1.4200 . ?
N221 N222 1.4200 . ?
N222 C223 1.4200 . ?
C223 C224 1.4200 . ?
C224 C225 1.4200 . ?
C224 H224 0.9300 . ?
C225 H225 0.9300 . ?
C226 C251 1.532(14) . ?
C226 H22A 0.9700 . ?
C226 H22B 0.9700 . ?
N231 C232 1.3900 . ?
N231 C236 1.3900 . ?
C232 C243 1.326(9) . ?
C232 C233 1.3900 . ?
C233 C234 1.3900 . ?
C233 H233 0.9300 . ?
C234 C235 1.3900 . ?
C234 H234 0.9300 . ?
C235 C236 1.3900 . ?
C235 H235 0.9300 . ?
C236 H236 0.9300 . ?
N241 N242 1.4200 . ?
N241 C245 1.4200 . ?
N241 C246 1.421(15) . ?
N242 C243 1.4200 . ?
C243 C244 1.4200 . ?
C244 C245 1.4200 . ?
C244 H244 0.9300 . ?
C245 H245 0.9300 . ?
C246 C254 1.547(14) . ?
C246 H24A 0.9700 . ?
C246 H24B 0.9700 . ?
C251 C252 1.3900 . ?
C251 C256 1.3900 . ?
C252 C253 1.3900 . ?
C252 H252 0.9300 . ?
C253 C254 1.3900 . ?
C253 H253 0.9300 . ?
C254 C255 1.3900 . ?
C255 C256 1.3900 . ?
C255 C264 1.3900 . ?
C256 C261 1.3900 . ?
C261 C262 1.3900 . ?
C261 H261 0.9300 . ?
C262 C263 1.3900 . ?
C262 H262 0.9300 . ?
C263 C264 1.3900 . ?
C263 H263 0.9300 . ?
C264 H264 0.9300 . ?
N311 C312 1.3900 . ?
N311 C316 1.3900 . ?
C312 C323 1.348(9) . ?
C312 C313 1.3900 . ?
C313 C314 1.3900 . ?
C313 H313 0.9300 . ?
C314 C315 1.3900 . ?
C314 H314 0.9300 . ?
C315 C316 1.3900 . ?
C315 H315 0.9300 . ?
C316 H316 0.9300 . ?
N321 C326 1.365(15) . ?
N321 C325 1.4200 . ?
N321 N322 1.4200 . ?
N322 C323 1.4200 . ?
C323 C324 1.4200 . ?
C324 C325 1.4200 . ?
C324 H324 0.9300 . ?
C325 H325 0.9300 . ?
C326 C351 1.513(14) . ?
C326 H32A 0.9700 . ?
C326 H32B 0.9700 . ?
N331 C332 1.3900 . ?
N331 C336 1.3900 . ?
C332 C343 1.324(7) . ?
C332 C333 1.3900 . ?
C333 C334 1.3900 . ?
C333 H333 0.9300 . ?
C334 C335 1.3900 . ?
C334 H334 0.9300 . ?
C335 C336 1.3900 . ?
C335 H335 0.9300 . ?
C336 H336 0.9300 . ?
N341 C346 1.356(13) . ?
N341 C345 1.4200 . ?
N341 N342 1.4200 . ?
N342 C343 1.4200 . ?
C343 C344 1.4200 . ?
C344 C345 1.4200 . ?
C344 H344 0.9300 . ?
C345 H345 0.9300 . ?
C346 C354 1.542(14) . ?
C346 H34A 0.9700 . ?
C346 H34B 0.9700 . ?
C351 C352 1.3900 . ?
C351 C356 1.3900 . ?
C352 C353 1.3900 . ?
C352 H352 0.9300 . ?
C353 C354 1.3900 . ?
C353 H353 0.9300 . ?
C354 C355 1.3900 . ?
C355 C356 1.3900 . ?
C355 C364 1.3900 . ?
C356 C361 1.3900 . ?
C361 C362 1.3900 . ?
C361 H361 0.9300 . ?
C362 C363 1.3900 . ?
C362 H362 0.9300 . ?
C363 C364 1.3900 . ?
C363 H363 0.9300 . ?
C364 H364 0.9300 . ?
N411 C412 1.3900 . ?
N411 C416 1.3900 . ?
C412 C423 1.348(8) . ?
C412 C413 1.3900 . ?
C413 C414 1.3900 . ?
C413 H413 0.9300 . ?
C414 C415 1.3900 . ?
C414 H414 0.9300 . ?
C415 C416 1.3900 . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
N421 C426 1.381(13) . ?
N421 C425 1.4200 . ?
N421 N422 1.4200 . ?
N422 C423 1.4200 . ?
C423 C424 1.4200 . ?
C424 C425 1.4200 . ?
C424 H424 0.9300 . ?
C425 H425 0.9300 . ?
C426 C451 1.553(13) . ?
C426 H42A 0.9700 . ?
C426 H42B 0.9700 . ?
N431 C432 1.3900 . ?
N431 C436 1.3900 . ?
C432 C443 1.363(8) . ?
C432 C433 1.3900 . ?
C433 C434 1.3900 . ?
C433 H433 0.9300 . ?
C434 C435 1.3900 . ?
C434 H434 0.9300 . ?
C435 C436 1.3900 . ?
C435 H435 0.9300 . ?
C436 H436 0.9300 . ?
N441 C446 1.396(13) . ?
N441 N442 1.4200 . ?
N441 C445 1.4200 . ?
N442 C443 1.4200 . ?
C443 C444 1.4200 . ?
C444 C445 1.4200 . ?
C444 H444 0.9300 . ?
C445 H445 0.9300 . ?
C446 C454 1.531(13) . ?
C446 H44A 0.9700 . ?
C446 H44B 0.9700 . ?
C451 C452 1.3900 . ?
C451 C456 1.3900 . ?
C452 C453 1.3900 . ?
C452 H452 0.9300 . ?
C453 C454 1.3900 . ?
C453 H453 0.9300 . ?
C454 C455 1.3900 . ?
C455 C456 1.3900 . ?
C455 C464 1.3900 . ?
C456 C461 1.3900 . ?
C461 C462 1.3900 . ?
C461 H461 0.9300 . ?
C462 C463 1.3900 . ?
C462 H462 0.9300 . ?
C463 C464 1.3900 . ?
C463 H463 0.9300 . ?
C464 H464 0.9300 . ?
N511 C512 1.3900 . ?
N511 C516 1.3900 . ?
C512 C523 1.336(7) . ?
C512 C513 1.3900 . ?
C513 C514 1.3900 . ?
C513 H513 0.9300 . ?
C514 C515 1.3900 . ?
C514 H514 0.9300 . ?
C515 C516 1.3900 . ?
C515 H515 0.9300 . ?
C516 H516 0.9300 . ?
N521 C526 1.366(13) . ?
N521 C525 1.4200 . ?
N521 N522 1.4200 . ?
N522 C523 1.4200 . ?
C523 C524 1.4200 . ?
C524 C525 1.4200 . ?
C524 H524 0.9300 . ?
C525 H525 0.9300 . ?
C526 C551 1.569(13) . ?
C526 H52A 0.9700 . ?
C526 H52B 0.9700 . ?
N531 C532 1.3900 . ?
N531 C536 1.3900 . ?
C532 C543 1.344(8) . ?
C532 C533 1.3900 . ?
C533 C534 1.3900 . ?
C533 H533 0.9300 . ?
C534 C535 1.3900 . ?
C534 H534 0.9300 . ?
C535 C536 1.3900 . ?
C535 H535 0.9300 . ?
C536 H536 0.9300 . ?
N541 N542 1.4200 . ?
N541 C545 1.4200 . ?
N541 C546 1.424(13) . ?
N542 C543 1.4200 . ?
C543 C544 1.4200 . ?
C544 C545 1.4200 . ?
C544 H544 0.9300 . ?
C545 H545 0.9300 . ?
C546 C554 1.478(13) . ?
C546 H54A 0.9700 . ?
C546 H54B 0.9700 . ?
C551 C552 1.3900 . ?
C551 C556 1.3900 . ?
C552 C553 1.3900 . ?
C552 H552 0.9300 . ?
C553 C554 1.3900 . ?
C553 H553 0.9300 . ?
C554 C555 1.3900 . ?
C555 C556 1.3900 . ?
C555 C564 1.3900 . ?
C556 C561 1.3900 . ?
C561 C562 1.3900 . ?
C561 H561 0.9300 . ?
C562 C563 1.3900 . ?
C562 H562 0.9300 . ?
C563 C564 1.3900 . ?
C563 H563 0.9300 . ?
C564 H564 0.9300 . ?
N611 C612 1.3900 . ?
N611 C616 1.3900 . ?
C612 C623 1.364(8) . ?
C612 C613 1.3900 . ?
C613 C614 1.3900 . ?
C613 H613 0.9300 . ?
C614 C615 1.3900 . ?
C614 H614 0.9300 . ?
C615 C616 1.3900 . ?
C615 H615 0.9300 . ?
C616 H616 0.9300 . ?
N621 C626 1.404(14) . ?
N621 C625 1.4200 . ?
N621 N622 1.4200 . ?
N622 C623 1.4200 . ?
C623 C624 1.4200 . ?
C624 C625 1.4200 . ?
C624 H624 0.9300 . ?
C625 H625 0.9300 . ?
C626 C651 1.499(13) . ?
C626 H62A 0.9700 . ?
C626 H62B 0.9700 . ?
N631 C632 1.3900 . ?
N631 C636 1.3900 . ?
C632 C643 1.362(7) . ?
C632 C633 1.3900 . ?
C633 C634 1.3900 . ?
C633 H633 0.9300 . ?
C634 C635 1.3900 . ?
C634 H634 0.9300 . ?
C635 C636 1.3900 . ?
C635 H635 0.9300 . ?
C636 H636 0.9300 . ?
N641 C646 1.379(13) . ?
N641 C645 1.4200 . ?
N641 N642 1.4200 . ?
N642 C643 1.4200 . ?
C643 C644 1.4200 . ?
C644 C645 1.4200 . ?
C644 H644 0.9300 . ?
C645 H645 0.9300 . ?
C646 C654 1.516(12) . ?
C646 H64A 0.9700 . ?
C646 H64B 0.9700 . ?
C651 C652 1.3900 . ?
C651 C656 1.3900 . ?
C652 C653 1.3900 . ?
C652 H652 0.9300 . ?
C653 C654 1.3900 . ?
C653 H653 0.9300 . ?
C654 C655 1.3900 . ?
C655 C656 1.3900 . ?
C655 C664 1.3900 . ?
C656 C661 1.3900 . ?
C661 C662 1.3900 . ?
C661 H661 0.9300 . ?
C662 C663 1.3900 . ?
C662 H662 0.9300 . ?
C663 C664 1.3900 . ?
C663 H663 0.9300 . ?
C664 H664 0.9300 . ?
B11 F15 1.377(14) . ?
B11 F13 1.378(14) . ?
B11 F14 1.389(14) . ?
B11 F12 1.441(15) . ?
B21 F23 1.363(15) . ?
B21 F25 1.374(14) . ?
B21 F24 1.377(15) . ?
B21 F22 1.432(15) . ?
B31 F33 1.366(14) . ?
B31 F35 1.374(14) . ?
B31 F34 1.377(13) . ?
B31 F32 1.379(14) . ?
B41 F43 1.335(15) . ?
B41 F45 1.353(14) . ?
B41 F42 1.356(14) . ?
B41 F44 1.401(15) . ?
B51 F53 1.340(15) . ?
B51 F54 1.362(15) . ?
B51 F52 1.386(15) . ?
B51 F55 1.391(15) . ?
B61 F65 1.368(14) . ?
B61 F63 1.377(14) . ?
B61 F64 1.383(14) . ?
B61 F62 1.402(14) . ?
B71 F72 1.351(14) . ?
B71 F73 1.369(14) . ?
B71 F74 1.373(14) . ?
B71 F75 1.374(14) . ?
B81 F85 1.371(16) . ?
B81 F83 1.374(16) . ?
B81 F84 1.385(16) . ?
B81 F82 1.396(16) . ?
B91 F94 1.379(2) . ?
B91 F95 1.379(2) . ?
B91 F93 1.379(2) . ?
B91 F92 1.380(2) . ?
B101 F102 1.380(2) . ?
B101 F105 1.380(2) . ?
B101 F103 1.380(2) . ?
B101 F104 1.381(2) . ?
C11S C12S 1.473(15) . ?
C11S H11A 0.9600 . ?
C11S H11B 0.9600 . ?
C11S H11C 0.9600 . ?
C12S N13S 1.181(14) . ?
C21S C22S 1.479(14) . ?
C21S H21A 0.9600 . ?
C21S H21B 0.9600 . ?
C21S H21C 0.9600 . ?
C22S N23S 1.166(13) . ?
C31S C32S 1.465(13) . ?
C31S H31A 0.9600 . ?
C31S H31B 0.9600 . ?
C31S H31C 0.9600 . ?
C32S N33S 1.116(11) . ?
C41S C42S 1.457(13) . ?
C41S H41A 0.9600 . ?
C41S H41B 0.9600 . ?
C41S H41C 0.9600 . ?
C42S N43S 1.155(12) . ?
C51S C52S 1.346(15) . ?
C51S H51A 0.9600 . ?
C51S H51B 0.9600 . ?
C51S H51C 0.9600 . ?
C52S N53S 1.261(14) . ?
C61S C62S 1.437(16) . ?
C61S H61A 0.9600 . ?
C61S H61B 0.9600 . ?
C61S H61C 0.9600 . ?
C62S N63S 1.152(15) . ?
C71S C72S 1.470(15) . ?
C71S H71A 0.9600 . ?
C71S H71B 0.9600 . ?
C71S H71C 0.9600 . ?
C72S N73S 1.122(14) . ?
C81S C82S 1.417(17) . ?
C81S H81A 0.9600 . ?
C81S H81B 0.9600 . ?
C81S H81C 0.9600 . ?
C82S N83S 1.151(16) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N311 Cu1 N111 177.1(4) . . ?
N311 Cu1 F12 88.4(3) . . ?
N111 Cu1 F12 91.8(3) . . ?
N311 Cu1 N122 100.6(3) . . ?
N111 Cu1 N122 80.7(3) . . ?
F12 Cu1 N122 146.8(3) . . ?
N311 Cu1 N322 78.0(3) . . ?
N111 Cu1 N322 99.2(3) . . ?
F12 Cu1 N322 104.7(3) . . ?
N122 Cu1 N322 108.4(3) . . ?
N211 Cu2 N13S 93.1(5) . . ?
N211 Cu2 N131 178.2(3) . . ?
N13S Cu2 N131 86.9(5) . . ?
N211 Cu2 N222 78.1(3) . . ?
N13S Cu2 N222 133.6(5) . . ?
N131 Cu2 N222 103.1(3) . . ?
N211 Cu2 N142 100.2(3) . . ?
N13S Cu2 N142 117.8(5) . . ?
N131 Cu2 N142 78.2(3) . . ?
N222 Cu2 N142 108.6(3) . . ?
N23S Cu3 N331 92.3(4) . . ?
N23S Cu3 N342 160.1(4) . . ?
N331 Cu3 N342 79.7(3) . . ?
N23S Cu3 N231 86.3(4) . . ?
N331 Cu3 N231 177.3(3) . . ?
N342 Cu3 N231 100.9(3) . . ?
N23S Cu3 N242 89.9(4) . . ?
N331 Cu3 N242 104.7(3) . . ?
N342 Cu3 N242 109.7(3) . . ?
N231 Cu3 N242 77.6(3) . . ?
F22 Cu4 N611 88.5(3) . . ?
F22 Cu4 N411 90.9(3) . . ?
N611 Cu4 N411 176.0(3) . . ?
F22 Cu4 N422 154.1(3) . . ?
N611 Cu4 N422 98.9(3) . . ?
N411 Cu4 N422 80.1(3) . . ?
F22 Cu4 N622 102.1(3) . . ?
N611 Cu4 N622 80.3(3) . . ?
N411 Cu4 N622 103.7(3) . . ?
N422 Cu4 N622 103.6(3) . . ?
N511 Cu5 N431 177.4(3) . . ?
N511 Cu5 N33S 91.3(4) . . ?
N431 Cu5 N33S 86.1(4) . . ?
N511 Cu5 N522 79.5(3) . . ?
N431 Cu5 N522 102.8(3) . . ?
N33S Cu5 N522 144.6(4) . . ?
N511 Cu5 N442 101.1(3) . . ?
N431 Cu5 N442 79.3(3) . . ?
N33S Cu5 N442 105.3(4) . . ?
N522 Cu5 N442 110.1(3) . . ?
N631 Cu6 N531 178.6(3) . . ?
N631 Cu6 N43S 92.4(4) . . ?
N531 Cu6 N43S 86.4(4) . . ?
N631 Cu6 N642 80.1(3) . . ?
N531 Cu6 N642 100.9(3) . . ?
N43S Cu6 N642 159.9(4) . . ?
N631 Cu6 N542 103.1(3) . . ?
N531 Cu6 N542 77.6(3) . . ?
N43S Cu6 N542 95.2(4) . . ?
N642 Cu6 N542 104.7(3) . . ?
C112 N111 C116 120.0 . . ?
C112 N111 Cu1 114.7(4) . . ?
C116 N111 Cu1 125.3(4) . . ?
C123 C112 N111 115.2(6) . . ?
C123 C112 C113 124.7(6) . . ?
N111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 N111 120.0 . . ?
C115 C116 H116 120.0 . . ?
N111 C116 H116 120.0 . . ?
C126 N121 N122 125.0(8) . . ?
C126 N121 C125 126.7(8) . . ?
N122 N121 C125 108.0 . . ?
N121 N122 C123 108.0 . . ?
N121 N122 Cu1 141.1(4) . . ?
C123 N122 Cu1 110.5(4) . . ?
C112 C123 N122 117.9(7) . . ?
C112 C123 C124 133.9(7) . . ?
N122 C123 C124 108.0 . . ?
C125 C124 C123 108.0 . . ?
C125 C124 H124 126.0 . . ?
C123 C124 H124 126.0 . . ?
C124 C125 N121 108.0 . . ?
C124 C125 H125 126.0 . . ?
N121 C125 H125 126.0 . . ?
N121 C126 C151 114.6(9) . . ?
N121 C126 H12A 108.6 . . ?
C151 C126 H12A 108.6 . . ?
N121 C126 H12B 108.6 . . ?
C151 C126 H12B 108.6 . . ?
H12A C126 H12B 107.6 . . ?
C132 N131 C136 120.0 . . ?
C132 N131 Cu2 118.0(4) . . ?
C136 N131 Cu2 121.9(4) . . ?
C143 C132 C133 125.3(6) . . ?
C143 C132 N131 114.5(6) . . ?
C133 C132 N131 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 N131 120.0 . . ?
C135 C136 H136 120.0 . . ?
N131 C136 H136 120.0 . . ?
C146 N141 C145 128.2(7) . . ?
C146 N141 N142 123.8(7) . . ?
C145 N141 N142 108.0 . . ?
N141 N142 C143 108.0 . . ?
N141 N142 Cu2 141.5(4) . . ?
C143 N142 Cu2 110.4(4) . . ?
C132 C143 N142 118.2(6) . . ?
C132 C143 C144 133.4(6) . . ?
N142 C143 C144 108.0 . . ?
C145 C144 C143 108.0 . . ?
C145 C144 H144 126.0 . . ?
C143 C144 H144 126.0 . . ?
N141 C145 C144 108.0 . . ?
N141 C145 H145 126.0 . . ?
C144 C145 H145 126.0 . . ?
N141 C146 C154 112.4(9) . . ?
N141 C146 H14A 109.1 . . ?
C154 C146 H14A 109.1 . . ?
N141 C146 H14B 109.1 . . ?
C154 C146 H14B 109.1 . . ?
H14A C146 H14B 107.8 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C126 119.5(5) . . ?
C156 C151 C126 120.4(5) . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 C146 118.9(6) . . ?
C153 C154 C146 121.0(6) . . ?
C156 C155 C154 120.0 . . ?
C156 C155 C164 120.0 . . ?
C154 C155 C164 120.0 . . ?
C155 C156 C161 120.0 . . ?
C155 C156 C151 120.0 . . ?
C161 C156 C151 120.0 . . ?
C162 C161 C156 120.0 . . ?
C162 C161 H161 120.0 . . ?
C156 C161 H161 120.0 . . ?
C163 C162 C161 120.0 . . ?
C163 C162 H162 120.0 . . ?
C161 C162 H162 120.0 . . ?
C162 C163 C164 120.0 . . ?
C162 C163 H163 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 C155 120.0 . . ?
C163 C164 H164 120.0 . . ?
C155 C164 H164 120.0 . . ?
C212 N211 C216 120.0 . . ?
C212 N211 Cu2 117.3(4) . . ?
C216 N211 Cu2 122.7(4) . . ?
C223 C212 N211 114.8(6) . . ?
C223 C212 C213 125.1(6) . . ?
N211 C212 C213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C216 C215 C214 120.0 . . ?
C216 C215 H215 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C216 N211 120.0 . . ?
C215 C216 H216 120.0 . . ?
N211 C216 H216 120.0 . . ?
C226 N221 C225 129.8(8) . . ?
C226 N221 N222 122.2(8) . . ?
C225 N221 N222 108.0 . . ?
C223 N222 N221 108.0 . . ?
C223 N222 Cu2 110.2(5) . . ?
N221 N222 Cu2 140.5(5) . . ?
C212 C223 N222 116.3(7) . . ?
C212 C223 C224 135.1(7) . . ?
N222 C223 C224 108.0 . . ?
C225 C224 C223 108.0 . . ?
C225 C224 H224 126.0 . . ?
C223 C224 H224 126.0 . . ?
N221 C225 C224 108.0 . . ?
N221 C225 H225 126.0 . . ?
C224 C225 H225 126.0 . . ?
N221 C226 C251 115.8(10) . . ?
N221 C226 H22A 108.3 . . ?
C251 C226 H22A 108.3 . . ?
N221 C226 H22B 108.3 . . ?
C251 C226 H22B 108.3 . . ?
H22A C226 H22B 107.4 . . ?
C232 N231 C236 120.0 . . ?
C232 N231 Cu3 117.3(5) . . ?
C236 N231 Cu3 122.2(5) . . ?
C243 C232 C233 124.1(7) . . ?
C243 C232 N231 115.8(7) . . ?
C233 C232 N231 120.0 . . ?
C232 C233 C234 120.0 . . ?
C232 C233 H233 120.0 . . ?
C234 C233 H233 120.0 . . ?
C235 C234 C233 120.0 . . ?
C235 C234 H234 120.0 . . ?
C233 C234 H234 120.0 . . ?
C236 C235 C234 120.0 . . ?
C236 C235 H235 120.0 . . ?
C234 C235 H235 120.0 . . ?
C235 C236 N231 120.0 . . ?
C235 C236 H236 120.0 . . ?
N231 C236 H236 120.0 . . ?
N242 N241 C245 108.0 . . ?
N242 N241 C246 119.5(8) . . ?
C245 N241 C246 132.0(8) . . ?
C243 N242 N241 108.0 . . ?
C243 N242 Cu3 106.9(5) . . ?
N241 N242 Cu3 144.6(5) . . ?
C232 C243 N242 120.6(8) . . ?
C232 C243 C244 130.7(7) . . ?
N242 C243 C244 108.0 . . ?
C245 C244 C243 108.0 . . ?
C245 C244 H244 126.0 . . ?
C243 C244 H244 126.0 . . ?
C244 C245 N241 108.0 . . ?
C244 C245 H245 126.0 . . ?
N241 C245 H245 126.0 . . ?
N241 C246 C254 113.4(10) . . ?
N241 C246 H24A 108.9 . . ?
C254 C246 H24A 108.9 . . ?
N241 C246 H24B 108.9 . . ?
C254 C246 H24B 108.9 . . ?
H24A C246 H24B 107.7 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 C226 117.9(6) . . ?
C256 C251 C226 121.9(6) . . ?
C253 C252 C251 120.0 . . ?
C253 C252 H252 120.0 . . ?
C251 C252 H252 120.0 . . ?
C252 C253 C254 120.0 . . ?
C252 C253 H253 120.0 . . ?
C254 C253 H253 120.0 . . ?
C255 C254 C253 120.0 . . ?
C255 C254 C246 120.8(6) . . ?
C253 C254 C246 119.1(6) . . ?
C254 C255 C256 120.0 . . ?
C254 C255 C264 120.0 . . ?
C256 C255 C264 120.0 . . ?
C261 C256 C255 120.0 . . ?
C261 C256 C251 120.0 . . ?
C255 C256 C251 120.0 . . ?
C256 C261 C262 120.0 . . ?
C256 C261 H261 120.0 . . ?
C262 C261 H261 120.0 . . ?
C263 C262 C261 120.0 . . ?
C263 C262 H262 120.0 . . ?
C261 C262 H262 120.0 . . ?
C264 C263 C262 120.0 . . ?
C264 C263 H263 120.0 . . ?
C262 C263 H263 120.0 . . ?
C263 C264 C255 120.0 . . ?
C263 C264 H264 120.0 . . ?
C255 C264 H264 120.0 . . ?
C312 N311 C316 120.0 . . ?
C312 N311 Cu1 118.0(5) . . ?
C316 N311 Cu1 121.9(5) . . ?
C323 C312 N311 116.6(7) . . ?
C323 C312 C313 123.4(7) . . ?
N311 C312 C313 120.0 . . ?
C312 C313 C314 120.0 . . ?
C312 C313 H313 120.0 . . ?
C314 C313 H313 120.0 . . ?
C313 C314 C315 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C316 C315 C314 120.0 . . ?
C316 C315 H315 120.0 . . ?
C314 C315 H315 120.0 . . ?
C315 C316 N311 120.0 . . ?
C315 C316 H316 120.0 . . ?
N311 C316 H316 120.0 . . ?
C326 N321 C325 130.8(8) . . ?
C326 N321 N322 121.1(8) . . ?
C325 N321 N322 108.0 . . ?
C323 N322 N321 108.0 . . ?
C323 N322 Cu1 107.1(5) . . ?
N321 N322 Cu1 143.4(5) . . ?
C312 C323 C324 133.4(8) . . ?
C312 C323 N322 118.3(8) . . ?
C324 C323 N322 108.0 . . ?
C323 C324 C325 108.0 . . ?
C323 C324 H324 126.0 . . ?
C325 C324 H324 126.0 . . ?
C324 C325 N321 108.0 . . ?
C324 C325 H325 126.0 . . ?
N321 C325 H325 126.0 . . ?
N321 C326 C351 117.7(10) . . ?
N321 C326 H32A 107.9 . . ?
C351 C326 H32A 107.9 . . ?
N321 C326 H32B 107.9 . . ?
C351 C326 H32B 107.9 . . ?
H32A C326 H32B 107.2 . . ?
C332 N331 C336 120.0 . . ?
C332 N331 Cu3 114.7(4) . . ?
C336 N331 Cu3 125.1(4) . . ?
C343 C332 C333 124.5(6) . . ?
C343 C332 N331 115.4(6) . . ?
C333 C332 N331 120.0 . . ?
C332 C333 C334 120.0 . . ?
C332 C333 H333 120.0 . . ?
C334 C333 H333 120.0 . . ?
C335 C334 C333 120.0 . . ?
C335 C334 H334 120.0 . . ?
C333 C334 H334 120.0 . . ?
C334 C335 C336 120.0 . . ?
C334 C335 H335 120.0 . . ?
C336 C335 H335 120.0 . . ?
C335 C336 N331 120.0 . . ?
C335 C336 H336 120.0 . . ?
N331 C336 H336 120.0 . . ?
C346 N341 C345 128.0(7) . . ?
C346 N341 N342 123.8(7) . . ?
C345 N341 N342 108.0 . . ?
N341 N342 C343 108.0 . . ?
N341 N342 Cu3 139.6(4) . . ?
C343 N342 Cu3 112.2(4) . . ?
C332 C343 N342 117.4(6) . . ?
C332 C343 C344 134.4(6) . . ?
N342 C343 C344 108.0 . . ?
C343 C344 C345 108.0 . . ?
C343 C344 H344 126.0 . . ?
C345 C344 H344 126.0 . . ?
N341 C345 C344 108.0 . . ?
N341 C345 H345 126.0 . . ?
C344 C345 H345 126.0 . . ?
N341 C346 C354 116.0(10) . . ?
N341 C346 H34A 108.3 . . ?
C354 C346 H34A 108.3 . . ?
N341 C346 H34B 108.3 . . ?
C354 C346 H34B 108.3 . . ?
H34A C346 H34B 107.4 . . ?
C352 C351 C356 120.0 . . ?
C352 C351 C326 118.8(6) . . ?
C356 C351 C326 120.9(6) . . ?
C351 C352 C353 120.0 . . ?
C351 C352 H352 120.0 . . ?
C353 C352 H352 120.0 . . ?
C352 C353 C354 120.0 . . ?
C352 C353 H353 120.0 . . ?
C354 C353 H353 120.0 . . ?
C353 C354 C355 120.0 . . ?
C353 C354 C346 118.3(6) . . ?
C355 C354 C346 121.7(6) . . ?
C356 C355 C354 120.0 . . ?
C356 C355 C364 120.0 . . ?
C354 C355 C364 120.0 . . ?
C361 C356 C355 120.0 . . ?
C361 C356 C351 120.0 . . ?
C355 C356 C351 120.0 . . ?
C362 C361 C356 120.0 . . ?
C362 C361 H361 120.0 . . ?
C356 C361 H361 120.0 . . ?
C361 C362 C363 120.0 . . ?
C361 C362 H362 120.0 . . ?
C363 C362 H362 120.0 . . ?
C362 C363 C364 120.0 . . ?
C362 C363 H363 120.0 . . ?
C364 C363 H363 120.0 . . ?
C363 C364 C355 120.0 . . ?
C363 C364 H364 120.0 . . ?
C355 C364 H364 120.0 . . ?
C412 N411 C416 120.0 . . ?
C412 N411 Cu4 114.5(4) . . ?
C416 N411 Cu4 125.5(4) . . ?
C423 C412 N411 115.8(6) . . ?
C423 C412 C413 124.1(6) . . ?
N411 C412 C413 120.0 . . ?
C412 C413 C414 120.0 . . ?
C412 C413 H413 120.0 . . ?
C414 C413 H413 120.0 . . ?
C415 C414 C413 120.0 . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.0 . . ?
C414 C415 H415 120.0 . . ?
C416 C415 H415 120.0 . . ?
C415 C416 N411 120.0 . . ?
C415 C416 H416 120.0 . . ?
N411 C416 H416 120.0 . . ?
C426 N421 C425 130.0(7) . . ?
C426 N421 N422 121.7(7) . . ?
C425 N421 N422 108.0 . . ?
N421 N422 C423 108.0 . . ?
N421 N422 Cu4 140.3(4) . . ?
C423 N422 Cu4 111.7(4) . . ?
C412 C423 C424 134.1(6) . . ?
C412 C423 N422 117.7(6) . . ?
C424 C423 N422 108.0 . . ?
C423 C424 C425 108.0 . . ?
C423 C424 H424 126.0 . . ?
C425 C424 H424 126.0 . . ?
N421 C425 C424 108.0 . . ?
N421 C425 H425 126.0 . . ?
C424 C425 H425 126.0 . . ?
N421 C426 C451 115.4(9) . . ?
N421 C426 H42A 108.4 . . ?
C451 C426 H42A 108.4 . . ?
N421 C426 H42B 108.4 . . ?
C451 C426 H42B 108.4 . . ?
H42A C426 H42B 107.5 . . ?
C432 N431 C436 120.0 . . ?
C432 N431 Cu5 117.1(4) . . ?
C436 N431 Cu5 122.5(4) . . ?
C443 C432 N431 115.8(6) . . ?
C443 C432 C433 124.1(6) . . ?
N431 C432 C433 120.0 . . ?
C434 C433 C432 120.0 . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 120.0 . . ?
C433 C434 H434 120.0 . . ?
C435 C434 H434 120.0 . . ?
C436 C435 C434 120.0 . . ?
C436 C435 H435 120.0 . . ?
C434 C435 H435 120.0 . . ?
C435 C436 N431 120.0 . . ?
C435 C436 H436 120.0 . . ?
N431 C436 H436 120.0 . . ?
C446 N441 N442 119.8(8) . . ?
C446 N441 C445 131.9(8) . . ?
N442 N441 C445 108.0 . . ?
N441 N442 C443 108.0 . . ?
N441 N442 Cu5 144.6(4) . . ?
C443 N442 Cu5 107.1(4) . . ?
C432 C443 C444 131.8(7) . . ?
C432 C443 N442 119.8(7) . . ?
C444 C443 N442 108.0 . . ?
C443 C444 C445 108.0 . . ?
C443 C444 H444 126.0 . . ?
C445 C444 H444 126.0 . . ?
C444 C445 N441 108.0 . . ?
C444 C445 H445 126.0 . . ?
N441 C445 H445 126.0 . . ?
N441 C446 C454 115.4(9) . . ?
N441 C446 H44A 108.4 . . ?
C454 C446 H44A 108.4 . . ?
N441 C446 H44B 108.4 . . ?
C454 C446 H44B 108.4 . . ?
H44A C446 H44B 107.5 . . ?
C452 C451 C456 120.0 . . ?
C452 C451 C426 120.4(5) . . ?
C456 C451 C426 119.3(5) . . ?
C451 C452 C453 120.0 . . ?
C451 C452 H452 120.0 . . ?
C453 C452 H452 120.0 . . ?
C454 C453 C452 120.0 . . ?
C454 C453 H453 120.0 . . ?
C452 C453 H453 120.0 . . ?
C453 C454 C455 120.0 . . ?
C453 C454 C446 119.1(5) . . ?
C455 C454 C446 120.8(5) . . ?
C456 C455 C454 120.0 . . ?
C456 C455 C464 120.0 . . ?
C454 C455 C464 120.0 . . ?
C461 C456 C455 120.0 . . ?
C461 C456 C451 120.0 . . ?
C455 C456 C451 120.0 . . ?
C456 C461 C462 120.0 . . ?
C456 C461 H461 120.0 . . ?
C462 C461 H461 120.0 . . ?
C461 C462 C463 120.0 . . ?
C461 C462 H462 120.0 . . ?
C463 C462 H462 120.0 . . ?
C462 C463 C464 120.0 . . ?
C462 C463 H463 120.0 . . ?
C464 C463 H463 120.0 . . ?
C463 C464 C455 120.0 . . ?
C463 C464 H464 120.0 . . ?
C455 C464 H464 120.0 . . ?
C512 N511 C516 120.0 . . ?
C512 N511 Cu5 116.8(4) . . ?
C516 N511 Cu5 123.2(4) . . ?
C523 C512 C513 125.5(6) . . ?
C523 C512 N511 114.4(6) . . ?
C513 C512 N511 120.0 . . ?
C512 C513 C514 120.0 . . ?
C512 C513 H513 120.0 . . ?
C514 C513 H513 120.0 . . ?
C513 C514 C515 120.0 . . ?
C513 C514 H514 120.0 . . ?
C515 C514 H514 120.0 . . ?
C514 C515 C516 120.0 . . ?
C514 C515 H515 120.0 . . ?
C516 C515 H515 120.0 . . ?
C515 C516 N511 120.0 . . ?
C515 C516 H516 120.0 . . ?
N511 C516 H516 120.0 . . ?
C526 N521 C525 127.8(7) . . ?
C526 N521 N522 124.2(7) . . ?
C525 N521 N522 108.0 . . ?
C523 N522 N521 108.0 . . ?
C523 N522 Cu5 111.1(4) . . ?
N521 N522 Cu5 140.9(4) . . ?
C512 C523 C524 133.7(6) . . ?
C512 C523 N522 117.9(6) . . ?
C524 C523 N522 108.0 . . ?
C525 C524 C523 108.0 . . ?
C525 C524 H524 126.0 . . ?
C523 C524 H524 126.0 . . ?
C524 C525 N521 108.0 . . ?
C524 C525 H525 126.0 . . ?
N521 C525 H525 126.0 . . ?
N521 C526 C551 114.7(9) . . ?
N521 C526 H52A 108.6 . . ?
C551 C526 H52A 108.6 . . ?
N521 C526 H52B 108.6 . . ?
C551 C526 H52B 108.6 . . ?
H52A C526 H52B 107.6 . . ?
C532 N531 C536 120.0 . . ?
C532 N531 Cu6 117.5(4) . . ?
C536 N531 Cu6 122.0(4) . . ?
C543 C532 N531 116.8(6) . . ?
C543 C532 C533 123.0(6) . . ?
N531 C532 C533 120.0 . . ?
C534 C533 C532 120.0 . . ?
C534 C533 H533 120.0 . . ?
C532 C533 H533 120.0 . . ?
C533 C534 C535 120.0 . . ?
C533 C534 H534 120.0 . . ?
C535 C534 H534 120.0 . . ?
C536 C535 C534 120.0 . . ?
C536 C535 H535 120.0 . . ?
C534 C535 H535 120.0 . . ?
C535 C536 N531 120.0 . . ?
C535 C536 H536 120.0 . . ?
N531 C536 H536 120.0 . . ?
N542 N541 C545 108.0 . . ?
N542 N541 C546 121.0(7) . . ?
C545 N541 C546 130.5(7) . . ?
N541 N542 C543 108.0 . . ?
N541 N542 Cu6 142.1(4) . . ?
C543 N542 Cu6 109.1(4) . . ?
C532 C543 C544 134.3(6) . . ?
C532 C543 N542 117.2(6) . . ?
C544 C543 N542 108.0 . . ?
C543 C544 C545 108.0 . . ?
C543 C544 H544 126.0 . . ?
C545 C544 H544 126.0 . . ?
C544 C545 N541 108.0 . . ?
C544 C545 H545 126.0 . . ?
N541 C545 H545 126.0 . . ?
N541 C546 C554 114.7(9) . . ?
N541 C546 H54A 108.6 . . ?
C554 C546 H54A 108.6 . . ?
N541 C546 H54B 108.6 . . ?
C554 C546 H54B 108.6 . . ?
H54A C546 H54B 107.6 . . ?
C552 C551 C556 120.0 . . ?
C552 C551 C526 117.5(5) . . ?
C556 C551 C526 122.5(5) . . ?
C551 C552 C553 120.0 . . ?
C551 C552 H552 120.0 . . ?
C553 C552 H552 120.0 . . ?
C552 C553 C554 120.0 . . ?
C552 C553 H553 120.0 . . ?
C554 C553 H553 120.0 . . ?
C553 C554 C555 120.0 . . ?
C553 C554 C546 119.9(6) . . ?
C555 C554 C546 120.0(6) . . ?
C554 C555 C556 120.0 . . ?
C554 C555 C564 120.0 . . ?
C556 C555 C564 120.0 . . ?
C561 C556 C555 120.0 . . ?
C561 C556 C551 120.0 . . ?
C555 C556 C551 120.0 . . ?
C556 C561 C562 120.0 . . ?
C556 C561 H561 120.0 . . ?
C562 C561 H561 120.0 . . ?
C563 C562 C561 120.0 . . ?
C563 C562 H562 120.0 . . ?
C561 C562 H562 120.0 . . ?
C562 C563 C564 120.0 . . ?
C562 C563 H563 120.0 . . ?
C564 C563 H563 120.0 . . ?
C563 C564 C555 120.0 . . ?
C563 C564 H564 120.0 . . ?
C555 C564 H564 120.0 . . ?
C612 N611 C616 120.0 . . ?
C612 N611 Cu4 114.8(4) . . ?
C616 N611 Cu4 124.5(4) . . ?
C623 C612 C613 122.6(6) . . ?
C623 C612 N611 116.9(6) . . ?
C613 C612 N611 120.0 . . ?
C612 C613 C614 120.0 . . ?
C612 C613 H613 120.0 . . ?
C614 C613 H613 120.0 . . ?
C613 C614 C615 120.0 . . ?
C613 C614 H614 120.0 . . ?
C615 C614 H614 120.0 . . ?
C616 C615 C614 120.0 . . ?
C616 C615 H615 120.0 . . ?
C614 C615 H615 120.0 . . ?
C615 C616 N611 120.0 . . ?
C615 C616 H616 120.0 . . ?
N611 C616 H616 120.0 . . ?
C626 N621 C625 132.8(8) . . ?
C626 N621 N622 119.2(8) . . ?
C625 N621 N622 108.0 . . ?
N621 N622 C623 108.0 . . ?
N621 N622 Cu4 142.2(5) . . ?
C623 N622 Cu4 108.3(5) . . ?
C612 C623 N622 118.2(7) . . ?
C612 C623 C624 133.7(7) . . ?
N622 C623 C624 108.0 . . ?
C625 C624 C623 108.0 . . ?
C625 C624 H624 126.0 . . ?
C623 C624 H624 126.0 . . ?
N621 C625 C624 108.0 . . ?
N621 C625 H625 126.0 . . ?
C624 C625 H625 126.0 . . ?
N621 C626 C651 112.8(9) . . ?
N621 C626 H62A 109.0 . . ?
C651 C626 H62A 109.0 . . ?
N621 C626 H62B 109.0 . . ?
C651 C626 H62B 109.0 . . ?
H62A C626 H62B 107.8 . . ?
C632 N631 C636 120.0 . . ?
C632 N631 Cu6 115.1(4) . . ?
C636 N631 Cu6 124.8(4) . . ?
C643 C632 N631 115.5(5) . . ?
C643 C632 C633 124.5(5) . . ?
N631 C632 C633 120.0 . . ?
C634 C633 C632 120.0 . . ?
C634 C633 H633 120.0 . . ?
C632 C633 H633 120.0 . . ?
C633 C634 C635 120.0 . . ?
C633 C634 H634 120.0 . . ?
C635 C634 H634 120.0 . . ?
C634 C635 C636 120.0 . . ?
C634 C635 H635 120.0 . . ?
C636 C635 H635 120.0 . . ?
C635 C636 N631 120.0 . . ?
C635 C636 H636 120.0 . . ?
N631 C636 H636 120.0 . . ?
C646 N641 C645 128.9(7) . . ?
C646 N641 N642 122.9(7) . . ?
C645 N641 N642 108.0 . . ?
N641 N642 C643 108.0 . . ?
N641 N642 Cu6 139.3(4) . . ?
C643 N642 Cu6 112.1(4) . . ?
C632 C643 N642 116.1(6) . . ?
C632 C643 C644 135.6(6) . . ?
N642 C643 C644 108.0 . . ?
C645 C644 C643 108.0 . . ?
C645 C644 H644 126.0 . . ?
C643 C644 H644 126.0 . . ?
N641 C645 C644 108.0 . . ?
N641 C645 H645 126.0 . . ?
C644 C645 H645 126.0 . . ?
N641 C646 C654 114.9(9) . . ?
N641 C646 H64A 108.5 . . ?
C654 C646 H64A 108.5 . . ?
N641 C646 H64B 108.5 . . ?
C654 C646 H64B 108.5 . . ?
H64A C646 H64B 107.5 . . ?
C652 C651 C656 120.0 . . ?
C652 C651 C626 121.4(6) . . ?
C656 C651 C626 118.1(6) . . ?
C651 C652 C653 120.0 . . ?
C651 C652 H652 120.0 . . ?
C653 C652 H652 120.0 . . ?
C654 C653 C652 120.0 . . ?
C654 C653 H653 120.0 . . ?
C652 C653 H653 120.0 . . ?
C655 C654 C653 120.0 . . ?
C655 C654 C646 120.8(6) . . ?
C653 C654 C646 119.0(6) . . ?
C656 C655 C654 120.0 . . ?
C656 C655 C664 120.0 . . ?
C654 C655 C664 120.0 . . ?
C661 C656 C655 120.0 . . ?
C661 C656 C651 120.0 . . ?
C655 C656 C651 120.0 . . ?
C662 C661 C656 120.0 . . ?
C662 C661 H661 120.0 . . ?
C656 C661 H661 120.0 . . ?
C663 C662 C661 120.0 . . ?
C663 C662 H662 120.0 . . ?
C661 C662 H662 120.0 . . ?
C664 C663 C662 120.0 . . ?
C664 C663 H663 120.0 . . ?
C662 C663 H663 120.0 . . ?
C663 C664 C655 120.0 . . ?
C663 C664 H664 120.0 . . ?
C655 C664 H664 120.0 . . ?
F15 B11 F13 110.9(11) . . ?
F15 B11 F14 108.2(12) . . ?
F13 B11 F14 109.9(11) . . ?
F15 B11 F12 109.9(11) . . ?
F13 B11 F12 107.8(11) . . ?
F14 B11 F12 110.0(11) . . ?
B11 F12 Cu1 115.1(8) . . ?
F23 B21 F25 110.1(11) . . ?
F23 B21 F24 110.2(11) . . ?
F25 B21 F24 107.6(12) . . ?
F23 B21 F22 109.6(11) . . ?
F25 B21 F22 110.0(11) . . ?
F24 B21 F22 109.3(11) . . ?
B21 F22 Cu4 114.1(8) . . ?
F33 B31 F35 110.3(10) . . ?
F33 B31 F34 109.8(10) . . ?
F35 B31 F34 110.6(11) . . ?
F33 B31 F32 108.2(10) . . ?
F35 B31 F32 107.0(10) . . ?
F34 B31 F32 110.9(10) . . ?
F43 B41 F45 110.8(11) . . ?
F43 B41 F42 111.6(12) . . ?
F45 B41 F42 109.1(11) . . ?
F43 B41 F44 106.0(11) . . ?
F45 B41 F44 110.4(12) . . ?
F42 B41 F44 108.9(11) . . ?
F53 B51 F54 111.6(12) . . ?
F53 B51 F52 111.7(12) . . ?
F54 B51 F52 109.9(12) . . ?
F53 B51 F55 112.2(12) . . ?
F54 B51 F55 103.9(13) . . ?
F52 B51 F55 107.1(11) . . ?
F65 B61 F63 110.1(11) . . ?
F65 B61 F64 109.8(11) . . ?
F63 B61 F64 109.6(10) . . ?
F65 B61 F62 109.7(10) . . ?
F63 B61 F62 109.6(11) . . ?
F64 B61 F62 108.1(10) . . ?
F72 B71 F73 108.4(10) . . ?
F72 B71 F74 111.4(11) . . ?
F73 B71 F74 109.7(10) . . ?
F72 B71 F75 108.8(10) . . ?
F73 B71 F75 110.1(10) . . ?
F74 B71 F75 108.5(11) . . ?
F85 B81 F83 110.7(12) . . ?
F85 B81 F84 106.4(14) . . ?
F83 B81 F84 110.3(12) . . ?
F85 B81 F82 110.1(12) . . ?
F83 B81 F82 109.6(12) . . ?
F84 B81 F82 109.7(12) . . ?
F94 B91 F95 111.1(15) . . ?
F94 B91 F93 109.2(3) . . ?
F95 B91 F93 109.2(3) . . ?
F94 B91 F92 109.1(3) . . ?
F95 B91 F92 109.1(3) . . ?
F93 B91 F92 109.1(3) . . ?
F102 B101 F105 103.3(4) . . ?
F102 B101 F103 103.3(4) . . ?
F105 B101 F103 103.3(4) . . ?
F102 B101 F104 103.3(4) . . ?
F105 B101 F104 136.5(15) . . ?
F103 B101 F104 103.3(4) . . ?
C12S C11S H11A 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
C12S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
N13S C12S C11S 177(2) . . ?
C12S N13S Cu2 170.8(16) . . ?
C22S C21S H21A 109.5 . . ?
C22S C21S H21B 109.5 . . ?
H21A C21S H21B 109.5 . . ?
C22S C21S H21C 109.5 . . ?
H21A C21S H21C 109.5 . . ?
H21B C21S H21C 109.5 . . ?
N23S C22S C21S 174.4(17) . . ?
C22S N23S Cu3 178.4(14) . . ?
C32S C31S H31A 109.5 . . ?
C32S C31S H31B 109.5 . . ?
H31A C31S H31B 109.5 . . ?
C32S C31S H31C 109.5 . . ?
H31A C31S H31C 109.5 . . ?
H31B C31S H31C 109.5 . . ?
N33S C32S C31S 178.5(15) . . ?
C32S N33S Cu5 175.5(11) . . ?
C42S C41S H41A 109.5 . . ?
C42S C41S H41B 109.5 . . ?
H41A C41S H41B 109.5 . . ?
C42S C41S H41C 109.5 . . ?
H41A C41S H41C 109.5 . . ?
H41B C41S H41C 109.5 . . ?
N43S C42S C41S 175.0(15) . . ?
C42S N43S Cu6 171.4(11) . . ?
C52S C51S H51A 109.5 . . ?
C52S C51S H51B 109.5 . . ?
H51A C51S H51B 109.5 . . ?
C52S C51S H51C 109.5 . . ?
H51A C51S H51C 109.5 . . ?
H51B C51S H51C 109.5 . . ?
N53S C52S C51S 175(2) . . ?
C62S C61S H61A 109.5 . . ?
C62S C61S H61B 109.5 . . ?
H61A C61S H61B 109.5 . . ?
C62S C61S H61C 109.5 . . ?
H61A C61S H61C 109.5 . . ?
H61B C61S H61C 109.5 . . ?
N63S C62S C61S 171(3) . . ?
C72S C71S H71A 109.5 . . ?
C72S C71S H71B 109.5 . . ?
H71A C71S H71B 109.5 . . ?
C72S C71S H71C 109.5 . . ?
H71A C71S H71C 109.5 . . ?
H71B C71S H71C 109.5 . . ?
N73S C72S C71S 172(2) . . ?
C82S C81S H81A 109.5 . . ?
C82S C81S H81B 109.5 . . ?
H81A C81S H81B 109.5 . . ?
C82S C81S H81C 109.5 . . ?
H81A C81S H81C 109.5 . . ?
H81B C81S H81C 109.5 . . ?
N83S C82S C81S 169(3) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N311 Cu1 N111 C112 113(7) . . . . ?
F12 Cu1 N111 C112 -152.6(4) . . . . ?
N122 Cu1 N111 C112 -5.1(4) . . . . ?
N322 Cu1 N111 C112 102.2(4) . . . . ?
N311 Cu1 N111 C116 -68(7) . . . . ?
F12 Cu1 N111 C116 25.8(5) . . . . ?
N122 Cu1 N111 C116 173.3(5) . . . . ?
N322 Cu1 N111 C116 -79.4(5) . . . . ?
C116 N111 C112 C123 -177.7(8) . . . . ?
Cu1 N111 C112 C123 0.7(7) . . . . ?
C116 N111 C112 C113 0.0 . . . . ?
Cu1 N111 C112 C113 178.5(5) . . . . ?
C123 C112 C113 C114 177.5(8) . . . . ?
N111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 N111 0.0 . . . . ?
C112 N111 C116 C115 0.0 . . . . ?
Cu1 N111 C116 C115 -178.3(6) . . . . ?
C126 N121 N122 C123 -174.1(10) . . . . ?
C125 N121 N122 C123 0.0 . . . . ?
C126 N121 N122 Cu1 14.3(12) . . . . ?
C125 N121 N122 Cu1 -171.7(8) . . . . ?
N311 Cu1 N122 N121 2.2(8) . . . . ?
N111 Cu1 N122 N121 179.6(8) . . . . ?
F12 Cu1 N122 N121 -101.5(9) . . . . ?
N322 Cu1 N122 N121 83.0(8) . . . . ?
N311 Cu1 N122 C123 -169.4(5) . . . . ?
N111 Cu1 N122 C123 8.1(4) . . . . ?
F12 Cu1 N122 C123 87.0(7) . . . . ?
N322 Cu1 N122 C123 -88.6(5) . . . . ?
N111 C112 C123 N122 6.7(9) . . . . ?
C113 C112 C123 N122 -170.9(5) . . . . ?
N111 C112 C123 C124 -179.9(6) . . . . ?
C113 C112 C123 C124 2.5(12) . . . . ?
N121 N122 C123 C112 175.0(9) . . . . ?
Cu1 N122 C123 C112 -10.5(7) . . . . ?
N121 N122 C123 C124 0.0 . . . . ?
Cu1 N122 C123 C124 174.4(6) . . . . ?
C112 C123 C124 C125 -173.9(10) . . . . ?
N122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 N121 0.0 . . . . ?
C126 N121 C125 C124 173.9(10) . . . . ?
N122 N121 C125 C124 0.0 . . . . ?
N122 N121 C126 C151 -86.8(11) . . . . ?
C125 N121 C126 C151 100.3(10) . . . . ?
N211 Cu2 N131 C132 -33(11) . . . . ?
N13S Cu2 N131 C132 -124.2(6) . . . . ?
N222 Cu2 N131 C132 101.7(4) . . . . ?
N142 Cu2 N131 C132 -4.9(4) . . . . ?
N211 Cu2 N131 C136 143(11) . . . . ?
N13S Cu2 N131 C136 51.9(6) . . . . ?
N222 Cu2 N131 C136 -82.2(5) . . . . ?
N142 Cu2 N131 C136 171.2(5) . . . . ?
C136 N131 C132 C143 -174.9(8) . . . . ?
Cu2 N131 C132 C143 1.3(7) . . . . ?
C136 N131 C132 C133 0.0 . . . . ?
Cu2 N131 C132 C133 176.2(5) . . . . ?
C143 C132 C133 C134 174.3(9) . . . . ?
N131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 N131 0.0 . . . . ?
C132 N131 C136 C135 0.0 . . . . ?
Cu2 N131 C136 C135 -176.0(6) . . . . ?
C146 N141 N142 C143 -177.9(10) . . . . ?
C145 N141 N142 C143 0.0 . . . . ?
C146 N141 N142 Cu2 6.4(12) . . . . ?
C145 N141 N142 Cu2 -175.8(8) . . . . ?
N211 Cu2 N142 N141 2.2(8) . . . . ?
N13S Cu2 N142 N141 -96.9(9) . . . . ?
N131 Cu2 N142 N141 -177.0(8) . . . . ?
N222 Cu2 N142 N141 83.0(8) . . . . ?
N211 Cu2 N142 C143 -173.5(4) . . . . ?
N13S Cu2 N142 C143 87.4(6) . . . . ?
N131 Cu2 N142 C143 7.3(4) . . . . ?
N222 Cu2 N142 C143 -92.7(5) . . . . ?
C133 C132 C143 N142 -168.8(5) . . . . ?
N131 C132 C143 N142 5.7(9) . . . . ?
C133 C132 C143 C144 2.6(12) . . . . ?
N131 C132 C143 C144 177.1(6) . . . . ?
N141 N142 C143 C132 173.5(8) . . . . ?
Cu2 N142 C143 C132 -9.3(7) . . . . ?
N141 N142 C143 C144 0.0 . . . . ?
Cu2 N142 C143 C144 177.2(5) . . . . ?
C132 C143 C144 C145 -172.1(10) . . . . ?
N142 C143 C144 C145 0.0 . . . . ?
C146 N141 C145 C144 177.7(10) . . . . ?
N142 N141 C145 C144 0.0 . . . . ?
C143 C144 C145 N141 0.0 . . . . ?
C145 N141 C146 C154 96.6(10) . . . . ?
N142 N141 C146 C154 -86.0(11) . . . . ?
N121 C126 C151 C152 -10.6(12) . . . . ?
N121 C126 C151 C156 167.1(7) . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C126 C151 C152 C153 177.8(8) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C152 C153 C154 C146 177.0(8) . . . . ?
N141 C146 C154 C155 169.7(7) . . . . ?
N141 C146 C154 C153 -7.3(12) . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C146 C154 C155 C156 -177.0(8) . . . . ?
C153 C154 C155 C164 180.0 . . . . ?
C146 C154 C155 C164 3.0(8) . . . . ?
C154 C155 C156 C161 180.0 . . . . ?
C164 C155 C156 C161 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C164 C155 C156 C151 180.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C126 C151 C156 C155 -177.7(8) . . . . ?
C152 C151 C156 C161 180.0 . . . . ?
C126 C151 C156 C161 2.3(8) . . . . ?
C155 C156 C161 C162 0.0 . . . . ?
C151 C156 C161 C162 180.0 . . . . ?
C156 C161 C162 C163 0.0 . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C155 0.0 . . . . ?
C156 C155 C164 C163 0.0 . . . . ?
C154 C155 C164 C163 180.0 . . . . ?
N13S Cu2 N211 C212 -147.0(6) . . . . ?
N131 Cu2 N211 C212 122(11) . . . . ?
N222 Cu2 N211 C212 -13.0(4) . . . . ?
N142 Cu2 N211 C212 94.0(4) . . . . ?
N13S Cu2 N211 C216 36.1(6) . . . . ?
N131 Cu2 N211 C216 -55(11) . . . . ?
N222 Cu2 N211 C216 170.1(5) . . . . ?
N142 Cu2 N211 C216 -82.9(5) . . . . ?
C216 N211 C212 C223 -175.8(8) . . . . ?
Cu2 N211 C212 C223 7.2(7) . . . . ?
C216 N211 C212 C213 0.0 . . . . ?
Cu2 N211 C212 C213 -177.0(5) . . . . ?
C223 C212 C213 C214 175.4(9) . . . . ?
N211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C214 C215 C216 N211 0.0 . . . . ?
C212 N211 C216 C215 0.0 . . . . ?
Cu2 N211 C216 C215 176.8(6) . . . . ?
C226 N221 N222 C223 -177.9(10) . . . . ?
C225 N221 N222 C223 0.0 . . . . ?
C226 N221 N222 Cu2 17.3(12) . . . . ?
C225 N221 N222 Cu2 -164.9(9) . . . . ?
N211 Cu2 N222 C223 16.0(4) . . . . ?
N13S Cu2 N222 C223 98.9(8) . . . . ?
N131 Cu2 N222 C223 -162.7(4) . . . . ?
N142 Cu2 N222 C223 -80.9(5) . . . . ?
N211 Cu2 N222 N221 -179.4(8) . . . . ?
N13S Cu2 N222 N221 -96.4(10) . . . . ?
N131 Cu2 N222 N221 2.0(8) . . . . ?
N142 Cu2 N222 N221 83.7(8) . . . . ?
N211 C212 C223 N222 7.8(9) . . . . ?
C213 C212 C223 N222 -167.8(5) . . . . ?
N211 C212 C223 C224 177.6(7) . . . . ?
C213 C212 C223 C224 2.0(13) . . . . ?
N221 N222 C223 C212 172.4(9) . . . . ?
Cu2 N222 C223 C212 -17.7(8) . . . . ?
N221 N222 C223 C224 0.0 . . . . ?
Cu2 N222 C223 C224 169.8(6) . . . . ?
C212 C223 C224 C225 -170.4(12) . . . . ?
N222 C223 C224 C225 0.0 . . . . ?
C226 N221 C225 C224 177.7(11) . . . . ?
N222 N221 C225 C224 0.0 . . . . ?
C223 C224 C225 N221 0.0 . . . . ?
C225 N221 C226 C251 91.2(12) . . . . ?
N222 N221 C226 C251 -91.4(11) . . . . ?
N23S Cu3 N231 C232 -93.3(5) . . . . ?
N331 Cu3 N231 C232 -152(7) . . . . ?
N342 Cu3 N231 C232 105.4(5) . . . . ?
N242 Cu3 N231 C232 -2.6(4) . . . . ?
N23S Cu3 N231 C236 78.5(6) . . . . ?
N331 Cu3 N231 C236 19(7) . . . . ?
N342 Cu3 N231 C236 -82.8(5) . . . . ?
N242 Cu3 N231 C236 169.2(5) . . . . ?
C236 N231 C232 C243 -176.9(8) . . . . ?
Cu3 N231 C232 C243 -4.9(8) . . . . ?
C236 N231 C232 C233 0.0 . . . . ?
Cu3 N231 C232 C233 172.0(5) . . . . ?
C243 C232 C233 C234 176.6(9) . . . . ?
N231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 N231 0.0 . . . . ?
C232 N231 C236 C235 0.0 . . . . ?
Cu3 N231 C236 C235 -171.6(5) . . . . ?
C245 N241 N242 C243 0.0 . . . . ?
C246 N241 N242 C243 -173.3(10) . . . . ?
C245 N241 N242 Cu3 -169.8(9) . . . . ?
C246 N241 N242 Cu3 16.9(13) . . . . ?
N23S Cu3 N242 C243 95.0(5) . . . . ?
N331 Cu3 N242 C243 -172.7(4) . . . . ?
N342 Cu3 N242 C243 -88.6(5) . . . . ?
N231 Cu3 N242 C243 8.7(4) . . . . ?
N23S Cu3 N242 N241 -95.2(9) . . . . ?
N331 Cu3 N242 N241 -2.9(9) . . . . ?
N342 Cu3 N242 N241 81.3(9) . . . . ?
N231 Cu3 N242 N241 178.5(9) . . . . ?
C233 C232 C243 N242 -162.5(5) . . . . ?
N231 C232 C243 N242 14.2(10) . . . . ?
C233 C232 C243 C244 6.2(12) . . . . ?
N231 C232 C243 C244 -177.1(6) . . . . ?
N241 N242 C243 C232 171.0(10) . . . . ?
Cu3 N242 C243 C232 -15.2(8) . . . . ?
N241 N242 C243 C244 0.0 . . . . ?
Cu3 N242 C243 C244 173.8(6) . . . . ?
C232 C243 C244 C245 -169.8(11) . . . . ?
N242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 N241 0.0 . . . . ?
N242 N241 C245 C244 0.0 . . . . ?
C246 N241 C245 C244 172.1(11) . . . . ?
N242 N241 C246 C254 -82.1(11) . . . . ?
C245 N241 C246 C254 106.5(11) . . . . ?
N221 C226 C251 C252 -8.0(13) . . . . ?
N221 C226 C251 C256 166.9(7) . . . . ?
C256 C251 C252 C253 0.0 . . . . ?
C226 C251 C252 C253 175.0(8) . . . . ?
C251 C252 C253 C254 0.0 . . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C252 C253 C254 C246 175.4(8) . . . . ?
N241 C246 C254 C255 159.8(7) . . . . ?
N241 C246 C254 C253 -15.6(13) . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C246 C254 C255 C256 -175.3(8) . . . . ?
C253 C254 C255 C264 180.0 . . . . ?
C246 C254 C255 C264 4.7(8) . . . . ?
C254 C255 C256 C261 180.0 . . . . ?
C264 C255 C256 C261 0.0 . . . . ?
C254 C255 C256 C251 0.0 . . . . ?
C264 C255 C256 C251 180.0 . . . . ?
C252 C251 C256 C261 180.0 . . . . ?
C226 C251 C256 C261 5.2(8) . . . . ?
C252 C251 C256 C255 0.0 . . . . ?
C226 C251 C256 C255 -174.8(8) . . . . ?
C255 C256 C261 C262 0.0 . . . . ?
C251 C256 C261 C262 180.0 . . . . ?
C256 C261 C262 C263 0.0 . . . . ?
C261 C262 C263 C264 0.0 . . . . ?
C262 C263 C264 C255 0.0 . . . . ?
C254 C255 C264 C263 180.0 . . . . ?
C256 C255 C264 C263 0.0 . . . . ?
N111 Cu1 N311 C312 -17(7) . . . . ?
F12 Cu1 N311 C312 -110.9(5) . . . . ?
N122 Cu1 N311 C312 101.3(5) . . . . ?
N322 Cu1 N311 C312 -5.5(4) . . . . ?
N111 Cu1 N311 C316 160(7) . . . . ?
F12 Cu1 N311 C316 65.3(5) . . . . ?
N122 Cu1 N311 C316 -82.6(5) . . . . ?
N322 Cu1 N311 C316 170.7(5) . . . . ?
C316 N311 C312 C323 -178.0(9) . . . . ?
Cu1 N311 C312 C323 -1.8(8) . . . . ?
C316 N311 C312 C313 0.0 . . . . ?
Cu1 N311 C312 C313 176.2(6) . . . . ?
C323 C312 C313 C314 177.9(9) . . . . ?
N311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 N311 0.0 . . . . ?
C312 N311 C316 C315 0.0 . . . . ?
Cu1 N311 C316 C315 -176.1(6) . . . . ?
C326 N321 N322 C323 178.0(10) . . . . ?
C325 N321 N322 C323 0.0 . . . . ?
C326 N321 N322 Cu1 15.0(12) . . . . ?
C325 N321 N322 Cu1 -163.0(9) . . . . ?
N311 Cu1 N322 C323 11.0(4) . . . . ?
N111 Cu1 N322 C323 -169.6(4) . . . . ?
F12 Cu1 N322 C323 96.1(5) . . . . ?
N122 Cu1 N322 C323 -86.4(5) . . . . ?
N311 Cu1 N322 N321 174.1(8) . . . . ?
N111 Cu1 N322 N321 -6.5(8) . . . . ?
F12 Cu1 N322 N321 -100.7(8) . . . . ?
N122 Cu1 N322 N321 76.7(8) . . . . ?
N311 C312 C323 C324 -174.3(6) . . . . ?
C313 C312 C323 C324 7.7(12) . . . . ?
N311 C312 C323 N322 13.0(9) . . . . ?
C313 C312 C323 N322 -165.0(5) . . . . ?
N321 N322 C323 C312 174.5(9) . . . . ?
Cu1 N322 C323 C312 -16.0(8) . . . . ?
N321 N322 C323 C324 0.0 . . . . ?
Cu1 N322 C323 C324 169.5(5) . . . . ?
C312 C323 C324 C325 -173.3(11) . . . . ?
N322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 N321 0.0 . . . . ?
C326 N321 C325 C324 -177.8(11) . . . . ?
N322 N321 C325 C324 0.0 . . . . ?
C325 N321 C326 C351 90.4(13) . . . . ?
N322 N321 C326 C351 -87.2(12) . . . . ?
N23S Cu3 N331 C332 -164.1(5) . . . . ?
N342 Cu3 N331 C332 -2.3(4) . . . . ?
N231 Cu3 N331 C332 -105(7) . . . . ?
N242 Cu3 N331 C332 105.5(4) . . . . ?
N23S Cu3 N331 C336 10.5(6) . . . . ?
N342 Cu3 N331 C336 172.3(5) . . . . ?
N231 Cu3 N331 C336 70(7) . . . . ?
N242 Cu3 N331 C336 -79.9(5) . . . . ?
C336 N331 C332 C343 -176.8(8) . . . . ?
Cu3 N331 C332 C343 -1.9(7) . . . . ?
C336 N331 C332 C333 0.0 . . . . ?
Cu3 N331 C332 C333 174.9(5) . . . . ?
C343 C332 C333 C334 176.5(9) . . . . ?
N331 C332 C333 C334 0.0 . . . . ?
C332 C333 C334 C335 0.0 . . . . ?
C333 C334 C335 C336 0.0 . . . . ?
C334 C335 C336 N331 0.0 . . . . ?
C332 N331 C336 C335 0.0 . . . . ?
Cu3 N331 C336 C335 -174.3(6) . . . . ?
C346 N341 N342 C343 -175.7(11) . . . . ?
C345 N341 N342 C343 0.0 . . . . ?
C346 N341 N342 Cu3 9.9(13) . . . . ?
C345 N341 N342 Cu3 -174.4(9) . . . . ?
N23S Cu3 N342 N341 -112.5(13) . . . . ?
N331 Cu3 N342 N341 -180.0(8) . . . . ?
N231 Cu3 N342 N341 -2.6(8) . . . . ?
N242 Cu3 N342 N341 77.9(8) . . . . ?
N23S Cu3 N342 C343 73.2(13) . . . . ?
N331 Cu3 N342 C343 5.8(5) . . . . ?
N231 Cu3 N342 C343 -176.9(5) . . . . ?
N242 Cu3 N342 C343 -96.3(5) . . . . ?
C333 C332 C343 N342 -169.4(5) . . . . ?
N331 C332 C343 N342 7.2(9) . . . . ?
C333 C332 C343 C344 3.9(13) . . . . ?
N331 C332 C343 C344 -179.5(7) . . . . ?
N341 N342 C343 C332 175.0(9) . . . . ?
Cu3 N342 C343 C332 -8.9(8) . . . . ?
N341 N342 C343 C344 0.0 . . . . ?
Cu3 N342 C343 C344 176.1(6) . . . . ?
C332 C343 C344 C345 -173.8(12) . . . . ?
N342 C343 C344 C345 0.0 . . . . ?
C346 N341 C345 C344 175.5(11) . . . . ?
N342 N341 C345 C344 0.0 . . . . ?
C343 C344 C345 N341 0.0 . . . . ?
C345 N341 C346 C354 99.4(11) . . . . ?
N342 N341 C346 C354 -85.7(12) . . . . ?
N321 C326 C351 C352 -8.5(13) . . . . ?
N321 C326 C351 C356 164.8(8) . . . . ?
C356 C351 C352 C353 0.0 . . . . ?
C326 C351 C352 C353 173.4(8) . . . . ?
C351 C352 C353 C354 0.0 . . . . ?
C352 C353 C354 C355 0.0 . . . . ?
C352 C353 C354 C346 177.4(8) . . . . ?
N341 C346 C354 C353 -12.5(12) . . . . ?
N341 C346 C354 C355 164.9(7) . . . . ?
C353 C354 C355 C356 0.0 . . . . ?
C346 C354 C355 C356 -177.3(8) . . . . ?
C353 C354 C355 C364 180.0 . . . . ?
C346 C354 C355 C364 2.7(8) . . . . ?
C354 C355 C356 C361 180.0 . . . . ?
C364 C355 C356 C361 0.0 . . . . ?
C354 C355 C356 C351 0.0 . . . . ?
C364 C355 C356 C351 180.0 . . . . ?
C352 C351 C356 C361 180.0 . . . . ?
C326 C351 C356 C361 6.7(8) . . . . ?
C352 C351 C356 C355 0.0 . . . . ?
C326 C351 C356 C355 -173.3(8) . . . . ?
C355 C356 C361 C362 0.0 . . . . ?
C351 C356 C361 C362 180.0 . . . . ?
C356 C361 C362 C363 0.0 . . . . ?
C361 C362 C363 C364 0.0 . . . . ?
C362 C363 C364 C355 0.0 . . . . ?
C356 C355 C364 C363 0.0 . . . . ?
C354 C355 C364 C363 180.0 . . . . ?
F22 Cu4 N411 C412 159.1(4) . . . . ?
N611 Cu4 N411 C412 78(5) . . . . ?
N422 Cu4 N411 C412 3.5(4) . . . . ?
N622 Cu4 N411 C412 -98.2(4) . . . . ?
F22 Cu4 N411 C416 -19.7(5) . . . . ?
N611 Cu4 N411 C416 -101(5) . . . . ?
N422 Cu4 N411 C416 -175.3(5) . . . . ?
N622 Cu4 N411 C416 83.0(5) . . . . ?
C416 N411 C412 C423 176.9(8) . . . . ?
Cu4 N411 C412 C423 -2.0(7) . . . . ?
C416 N411 C412 C413 0.0 . . . . ?
Cu4 N411 C412 C413 -178.9(5) . . . . ?
C423 C412 C413 C414 -176.6(8) . . . . ?
N411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C414 C415 C416 N411 0.0 . . . . ?
C412 N411 C416 C415 0.0 . . . . ?
Cu4 N411 C416 C415 178.7(6) . . . . ?
C426 N421 N422 C423 173.8(10) . . . . ?
C425 N421 N422 C423 0.0 . . . . ?
C426 N421 N422 Cu4 -6.4(12) . . . . ?
C425 N421 N422 Cu4 179.8(8) . . . . ?
F22 Cu4 N422 N421 104.9(9) . . . . ?
N611 Cu4 N422 N421 -0.1(8) . . . . ?
N411 Cu4 N422 N421 176.0(8) . . . . ?
N622 Cu4 N422 N421 -82.1(8) . . . . ?
F22 Cu4 N422 C423 -75.3(9) . . . . ?
N611 Cu4 N422 C423 179.7(4) . . . . ?
N411 Cu4 N422 C423 -4.2(4) . . . . ?
N622 Cu4 N422 C423 97.6(5) . . . . ?
N411 C412 C423 C424 -175.9(6) . . . . ?
C413 C412 C423 C424 0.8(12) . . . . ?
N411 C412 C423 N422 -1.8(9) . . . . ?
C413 C412 C423 N422 174.9(5) . . . . ?
N421 N422 C423 C412 -175.5(8) . . . . ?
Cu4 N422 C423 C412 4.6(7) . . . . ?
N421 N422 C423 C424 0.0 . . . . ?
Cu4 N422 C423 C424 -179.8(6) . . . . ?
C412 C423 C424 C425 174.5(10) . . . . ?
N422 C423 C424 C425 0.0 . . . . ?
C426 N421 C425 C424 -173.1(11) . . . . ?
N422 N421 C425 C424 0.0 . . . . ?
C423 C424 C425 N421 0.0 . . . . ?
C425 N421 C426 C451 -92.7(11) . . . . ?
N422 N421 C426 C451 95.0(10) . . . . ?
N511 Cu5 N431 C432 101(7) . . . . ?
N33S Cu5 N431 C432 108.7(5) . . . . ?
N522 Cu5 N431 C432 -106.0(4) . . . . ?
N442 Cu5 N431 C432 2.3(4) . . . . ?
N511 Cu5 N431 C436 -72(8) . . . . ?
N33S Cu5 N431 C436 -64.9(5) . . . . ?
N522 Cu5 N431 C436 80.4(5) . . . . ?
N442 Cu5 N431 C436 -171.2(5) . . . . ?
C436 N431 C432 C443 176.6(8) . . . . ?
Cu5 N431 C432 C443 2.8(7) . . . . ?
C436 N431 C432 C433 0.0 . . . . ?
Cu5 N431 C432 C433 -173.7(5) . . . . ?
C443 C432 C433 C434 -176.3(8) . . . . ?
N431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C434 C435 C436 N431 0.0 . . . . ?
C432 N431 C436 C435 0.0 . . . . ?
Cu5 N431 C436 C435 173.4(5) . . . . ?
C446 N441 N442 C443 174.7(9) . . . . ?
C445 N441 N442 C443 0.0 . . . . ?
C446 N441 N442 Cu5 -13.3(12) . . . . ?
C445 N441 N442 Cu5 172.1(9) . . . . ?
N511 Cu5 N442 N441 3.9(8) . . . . ?
N431 Cu5 N442 N441 -178.7(8) . . . . ?
N33S Cu5 N442 N441 98.4(8) . . . . ?
N522 Cu5 N442 N441 -78.8(8) . . . . ?
N511 Cu5 N442 C443 176.0(4) . . . . ?
N431 Cu5 N442 C443 -6.6(4) . . . . ?
N33S Cu5 N442 C443 -89.5(5) . . . . ?
N522 Cu5 N442 C443 93.3(4) . . . . ?
N431 C432 C443 C444 177.9(6) . . . . ?
C433 C432 C443 C444 -5.7(11) . . . . ?
N431 C432 C443 N442 -9.7(9) . . . . ?
C433 C432 C443 N442 166.8(5) . . . . ?
N441 N442 C443 C432 -174.1(9) . . . . ?
Cu5 N442 C443 C432 10.7(7) . . . . ?
N441 N442 C443 C444 0.0 . . . . ?
Cu5 N442 C443 C444 -175.2(5) . . . . ?
C432 C443 C444 C445 173.1(10) . . . . ?
N442 C443 C444 C445 0.0 . . . . ?
C443 C444 C445 N441 0.0 . . . . ?
C446 N441 C445 C444 -173.8(11) . . . . ?
N442 N441 C445 C444 0.0 . . . . ?
N442 N441 C446 C454 84.6(11) . . . . ?
C445 N441 C446 C454 -102.2(11) . . . . ?
N421 C426 C451 C452 7.5(12) . . . . ?
N421 C426 C451 C456 -166.3(7) . . . . ?
C456 C451 C452 C453 0.0 . . . . ?
C426 C451 C452 C453 -173.7(8) . . . . ?
C451 C452 C453 C454 0.0 . . . . ?
C452 C453 C454 C455 0.0 . . . . ?
C452 C453 C454 C446 -175.3(8) . . . . ?
N441 C446 C454 C453 11.3(13) . . . . ?
N441 C446 C454 C455 -164.0(7) . . . . ?
C453 C454 C455 C456 0.0 . . . . ?
C446 C454 C455 C456 175.2(8) . . . . ?
C453 C454 C455 C464 180.0 . . . . ?
C446 C454 C455 C464 -4.8(8) . . . . ?
C454 C455 C456 C461 180.0 . . . . ?
C464 C455 C456 C461 0.0 . . . . ?
C454 C455 C456 C451 0.0 . . . . ?
C464 C455 C456 C451 180.0 . . . . ?
C452 C451 C456 C461 180.0 . . . . ?
C426 C451 C456 C461 -6.2(8) . . . . ?
C452 C451 C456 C455 0.0 . . . . ?
C426 C451 C456 C455 173.8(8) . . . . ?
C455 C456 C461 C462 0.0 . . . . ?
C451 C456 C461 C462 180.0 . . . . ?
C456 C461 C462 C463 0.0 . . . . ?
C461 C462 C463 C464 0.0 . . . . ?
C462 C463 C464 C455 0.0 . . . . ?
C456 C455 C464 C463 0.0 . . . . ?
C454 C455 C464 C463 180.0 . . . . ?
N431 Cu5 N511 C512 156(7) . . . . ?
N33S Cu5 N511 C512 148.6(5) . . . . ?
N522 Cu5 N511 C512 3.0(4) . . . . ?
N442 Cu5 N511 C512 -105.6(4) . . . . ?
N431 Cu5 N511 C516 -22(8) . . . . ?
N33S Cu5 N511 C516 -29.4(5) . . . . ?
N522 Cu5 N511 C516 -175.0(5) . . . . ?
N442 Cu5 N511 C516 76.4(5) . . . . ?
C516 N511 C512 C523 177.7(8) . . . . ?
Cu5 N511 C512 C523 -0.3(7) . . . . ?
C516 N511 C512 C513 0.0 . . . . ?
Cu5 N511 C512 C513 -178.0(5) . . . . ?
C523 C512 C513 C514 -177.5(9) . . . . ?
N511 C512 C513 C514 0.0 . . . . ?
C512 C513 C514 C515 0.0 . . . . ?
C513 C514 C515 C516 0.0 . . . . ?
C514 C515 C516 N511 0.0 . . . . ?
C512 N511 C516 C515 0.0 . . . . ?
Cu5 N511 C516 C515 177.9(5) . . . . ?
C526 N521 N522 C523 179.2(10) . . . . ?
C525 N521 N522 C523 0.0 . . . . ?
C526 N521 N522 Cu5 -1.0(12) . . . . ?
C525 N521 N522 Cu5 179.8(8) . . . . ?
N511 Cu5 N522 C523 -4.9(4) . . . . ?
N431 Cu5 N522 C523 176.3(4) . . . . ?
N33S Cu5 N522 C523 -82.1(7) . . . . ?
N442 Cu5 N522 C523 93.2(4) . . . . ?
N511 Cu5 N522 N521 175.3(8) . . . . ?
N431 Cu5 N522 N521 -3.5(8) . . . . ?
N33S Cu5 N522 N521 98.0(9) . . . . ?
N442 Cu5 N522 N521 -86.6(7) . . . . ?
C513 C512 C523 C524 1.8(12) . . . . ?
N511 C512 C523 C524 -175.8(6) . . . . ?
C513 C512 C523 N522 173.3(5) . . . . ?
N511 C512 C523 N522 -4.3(9) . . . . ?
N521 N522 C523 C512 -173.6(9) . . . . ?
Cu5 N522 C523 C512 6.5(7) . . . . ?
N521 N522 C523 C524 0.0 . . . . ?
Cu5 N522 C523 C524 -179.9(6) . . . . ?
C512 C523 C524 C525 172.1(11) . . . . ?
N522 C523 C524 C525 0.0 . . . . ?
C523 C524 C525 N521 0.0 . . . . ?
C526 N521 C525 C524 -179.1(10) . . . . ?
N522 N521 C525 C524 0.0 . . . . ?
C525 N521 C526 C551 -103.6(10) . . . . ?
N522 N521 C526 C551 77.4(11) . . . . ?
N631 Cu6 N531 C532 126(13) . . . . ?
N43S Cu6 N531 C532 99.3(5) . . . . ?
N642 Cu6 N531 C532 -99.7(4) . . . . ?
N542 Cu6 N531 C532 3.2(4) . . . . ?
N631 Cu6 N531 C536 -46(13) . . . . ?
N43S Cu6 N531 C536 -73.0(5) . . . . ?
N642 Cu6 N531 C536 88.1(5) . . . . ?
N542 Cu6 N531 C536 -169.1(5) . . . . ?
C536 N531 C532 C543 176.4(8) . . . . ?
Cu6 N531 C532 C543 4.0(7) . . . . ?
C536 N531 C532 C533 0.0 . . . . ?
Cu6 N531 C532 C533 -172.4(5) . . . . ?
C543 C532 C533 C534 -176.2(8) . . . . ?
N531 C532 C533 C534 0.0 . . . . ?
C532 C533 C534 C535 0.0 . . . . ?
C533 C534 C535 C536 0.0 . . . . ?
C534 C535 C536 N531 0.0 . . . . ?
C532 N531 C536 C535 0.0 . . . . ?
Cu6 N531 C536 C535 172.1(5) . . . . ?
C545 N541 N542 C543 0.0 . . . . ?
C546 N541 N542 C543 172.3(9) . . . . ?
C545 N541 N542 Cu6 168.4(8) . . . . ?
C546 N541 N542 Cu6 -19.3(12) . . . . ?
N631 Cu6 N542 N541 3.7(8) . . . . ?
N531 Cu6 N542 N541 -177.5(8) . . . . ?
N43S Cu6 N542 N541 97.4(8) . . . . ?
N642 Cu6 N542 N541 -79.3(8) . . . . ?
N631 Cu6 N542 C543 172.0(4) . . . . ?
N531 Cu6 N542 C543 -9.2(4) . . . . ?
N43S Cu6 N542 C543 -94.3(5) . . . . ?
N642 Cu6 N542 C543 89.0(4) . . . . ?
N531 C532 C543 C544 176.4(6) . . . . ?
C533 C532 C543 C544 -7.2(12) . . . . ?
N531 C532 C543 N542 -13.0(9) . . . . ?
C533 C532 C543 N542 163.4(5) . . . . ?
N541 N542 C543 C532 -172.9(9) . . . . ?
Cu6 N542 C543 C532 14.6(7) . . . . ?
N541 N542 C543 C544 0.0 . . . . ?
Cu6 N542 C543 C544 -172.5(5) . . . . ?
C532 C543 C544 C545 171.2(11) . . . . ?
N542 C543 C544 C545 0.0 . . . . ?
C543 C544 C545 N541 0.0 . . . . ?
N542 N541 C545 C544 0.0 . . . . ?
C546 N541 C545 C544 -171.3(10) . . . . ?
N542 N541 C546 C554 87.2(10) . . . . ?
C545 N541 C546 C554 -102.5(11) . . . . ?
N521 C526 C551 C552 14.3(11) . . . . ?
N521 C526 C551 C556 -162.6(7) . . . . ?
C556 C551 C552 C553 0.0 . . . . ?
C526 C551 C552 C553 -177.0(7) . . . . ?
C551 C552 C553 C554 0.0 . . . . ?
C552 C553 C554 C555 0.0 . . . . ?
C552 C553 C554 C546 -178.0(8) . . . . ?
N541 C546 C554 C553 14.7(12) . . . . ?
N541 C546 C554 C555 -163.3(6) . . . . ?
C553 C554 C555 C556 0.0 . . . . ?
C546 C554 C555 C556 178.0(8) . . . . ?
C553 C554 C555 C564 180.0 . . . . ?
C546 C554 C555 C564 -2.0(8) . . . . ?
C554 C555 C556 C561 180.0 . . . . ?
C564 C555 C556 C561 0.0 . . . . ?
C554 C555 C556 C551 0.0 . . . . ?
C564 C555 C556 C551 180.0 . . . . ?
C552 C551 C556 C561 180.0 . . . . ?
C526 C551 C556 C561 -3.2(8) . . . . ?
C552 C551 C556 C555 0.0 . . . . ?
C526 C551 C556 C555 176.8(8) . . . . ?
C555 C556 C561 C562 0.0 . . . . ?
C551 C556 C561 C562 180.0 . . . . ?
C556 C561 C562 C563 0.0 . . . . ?
C561 C562 C563 C564 0.0 . . . . ?
C562 C563 C564 C555 0.0 . . . . ?
C554 C555 C564 C563 180.0 . . . . ?
C556 C555 C564 C563 0.0 . . . . ?
F22 Cu4 N611 C612 107.1(5) . . . . ?
N411 Cu4 N611 C612 -172(4) . . . . ?
N422 Cu4 N611 C612 -97.8(4) . . . . ?
N622 Cu4 N611 C612 4.6(4) . . . . ?
F22 Cu4 N611 C616 -63.0(5) . . . . ?
N411 Cu4 N611 C616 18(5) . . . . ?
N422 Cu4 N611 C616 92.0(5) . . . . ?
N622 Cu4 N611 C616 -165.6(5) . . . . ?
C616 N611 C612 C623 172.4(8) . . . . ?
Cu4 N611 C612 C623 1.8(7) . . . . ?
C616 N611 C612 C613 0.0 . . . . ?
Cu4 N611 C612 C613 -170.6(5) . . . . ?
C623 C612 C613 C614 -172.0(8) . . . . ?
N611 C612 C613 C614 0.0 . . . . ?
C612 C613 C614 C615 0.0 . . . . ?
C613 C614 C615 C616 0.0 . . . . ?
C614 C615 C616 N611 0.0 . . . . ?
C612 N611 C616 C615 0.0 . . . . ?
Cu4 N611 C616 C615 169.7(6) . . . . ?
C626 N621 N622 C623 178.0(9) . . . . ?
C625 N621 N622 C623 0.0 . . . . ?
C626 N621 N622 Cu4 -18.8(11) . . . . ?
C625 N621 N622 Cu4 163.2(9) . . . . ?
F22 Cu4 N622 N621 101.0(8) . . . . ?
N611 Cu4 N622 N621 -172.7(8) . . . . ?
N411 Cu4 N622 N621 7.0(8) . . . . ?
N422 Cu4 N622 N621 -75.9(8) . . . . ?
F22 Cu4 N622 C623 -95.8(5) . . . . ?
N611 Cu4 N622 C623 -9.5(4) . . . . ?
N411 Cu4 N622 C623 170.2(4) . . . . ?
N422 Cu4 N622 C623 87.3(4) . . . . ?
C613 C612 C623 N622 161.1(5) . . . . ?
N611 C612 C623 N622 -11.1(9) . . . . ?
C613 C612 C623 C624 -14.8(12) . . . . ?
N611 C612 C623 C624 173.0(6) . . . . ?
N621 N622 C623 C612 -176.8(9) . . . . ?
Cu4 N622 C623 C612 13.9(7) . . . . ?
N621 N622 C623 C624 0.0 . . . . ?
Cu4 N622 C623 C624 -169.3(5) . . . . ?
C612 C623 C624 C625 176.1(11) . . . . ?
N622 C623 C624 C625 0.0 . . . . ?
C626 N621 C625 C624 -177.6(11) . . . . ?
N622 N621 C625 C624 0.0 . . . . ?
C623 C624 C625 N621 0.0 . . . . ?
C625 N621 C626 C651 -92.2(12) . . . . ?
N622 N621 C626 C651 90.5(10) . . . . ?
N531 Cu6 N631 C632 138(13) . . . . ?
N43S Cu6 N631 C632 165.5(5) . . . . ?
N642 Cu6 N631 C632 4.3(4) . . . . ?
N542 Cu6 N631 C632 -98.6(4) . . . . ?
N531 Cu6 N631 C636 -39(13) . . . . ?
N43S Cu6 N631 C636 -11.5(5) . . . . ?
N642 Cu6 N631 C636 -172.7(5) . . . . ?
N542 Cu6 N631 C636 84.4(5) . . . . ?
C636 N631 C632 C643 178.3(7) . . . . ?
Cu6 N631 C632 C643 1.1(6) . . . . ?
C636 N631 C632 C633 0.0 . . . . ?
Cu6 N631 C632 C633 -177.2(5) . . . . ?
C643 C632 C633 C634 -178.1(8) . . . . ?
N631 C632 C633 C634 0.0 . . . . ?
C632 C633 C634 C635 0.0 . . . . ?
C633 C634 C635 C636 0.0 . . . . ?
C634 C635 C636 N631 0.0 . . . . ?
C632 N631 C636 C635 0.0 . . . . ?
Cu6 N631 C636 C635 176.9(5) . . . . ?
C646 N641 N642 C643 175.2(9) . . . . ?
C645 N641 N642 C643 0.0 . . . . ?
C646 N641 N642 Cu6 -15.4(11) . . . . ?
C645 N641 N642 Cu6 169.4(8) . . . . ?
N631 Cu6 N642 N641 -177.8(7) . . . . ?
N531 Cu6 N642 N641 3.2(7) . . . . ?
N43S Cu6 N642 N641 113.0(11) . . . . ?
N542 Cu6 N642 N641 -76.7(7) . . . . ?
N631 Cu6 N642 C643 -8.7(4) . . . . ?
N531 Cu6 N642 C643 172.3(4) . . . . ?
N43S Cu6 N642 C643 -77.8(11) . . . . ?
N542 Cu6 N642 C643 92.5(4) . . . . ?
N631 C632 C643 N642 -8.8(8) . . . . ?
C633 C632 C643 N642 169.4(5) . . . . ?
N631 C632 C643 C644 177.6(6) . . . . ?
C633 C632 C643 C644 -4.2(11) . . . . ?
N641 N642 C643 C632 -175.3(8) . . . . ?
Cu6 N642 C643 C632 12.1(7) . . . . ?
N641 N642 C643 C644 0.0 . . . . ?
Cu6 N642 C643 C644 -172.6(5) . . . . ?
C632 C643 C644 C645 174.0(10) . . . . ?
N642 C643 C644 C645 0.0 . . . . ?
C646 N641 C645 C644 -174.8(10) . . . . ?
N642 N641 C645 C644 0.0 . . . . ?
C643 C644 C645 N641 0.0 . . . . ?
C645 N641 C646 C654 -93.2(11) . . . . ?
N642 N641 C646 C654 92.8(10) . . . . ?
N621 C626 C651 C652 5.2(12) . . . . ?
N621 C626 C651 C656 -166.7(7) . . . . ?
C656 C651 C652 C653 0.0 . . . . ?
C626 C651 C652 C653 -171.8(8) . . . . ?
C651 C652 C653 C654 0.0 . . . . ?
C652 C653 C654 C655 0.0 . . . . ?
C652 C653 C654 C646 -175.1(7) . . . . ?
N641 C646 C654 C655 -166.3(6) . . . . ?
N641 C646 C654 C653 8.8(11) . . . . ?
C653 C654 C655 C656 0.0 . . . . ?
C646 C654 C655 C656 175.0(7) . . . . ?
C653 C654 C655 C664 180.0 . . . . ?
C646 C654 C655 C664 -5.0(7) . . . . ?
C654 C655 C656 C661 180.0 . . . . ?
C664 C655 C656 C661 0.0 . . . . ?
C654 C655 C656 C651 0.0 . . . . ?
C664 C655 C656 C651 180.0 . . . . ?
C652 C651 C656 C661 180.0 . . . . ?
C626 C651 C656 C661 -8.0(8) . . . . ?
C652 C651 C656 C655 0.0 . . . . ?
C626 C651 C656 C655 172.0(8) . . . . ?
C655 C656 C661 C662 0.0 . . . . ?
C651 C656 C661 C662 180.0 . . . . ?
C656 C661 C662 C663 0.0 . . . . ?
C661 C662 C663 C664 0.0 . . . . ?
C662 C663 C664 C655 0.0 . . . . ?
C656 C655 C664 C663 0.0 . . . . ?
C654 C655 C664 C663 180.0 . . . . ?
F15 B11 F12 Cu1 -121.8(9) . . . . ?
F13 B11 F12 Cu1 -0.8(13) . . . . ?
F14 B11 F12 Cu1 119.1(9) . . . . ?
N311 Cu1 F12 B11 -94.2(8) . . . . ?
N111 Cu1 F12 B11 88.6(8) . . . . ?
N122 Cu1 F12 B11 12.9(11) . . . . ?
N322 Cu1 F12 B11 -171.4(8) . . . . ?
F23 B21 F22 Cu4 1.3(13) . . . . ?
F25 B21 F22 Cu4 -119.9(10) . . . . ?
F24 B21 F22 Cu4 122.2(9) . . . . ?
N611 Cu4 F22 B21 88.7(8) . . . . ?
N411 Cu4 F22 B21 -87.3(8) . . . . ?
N422 Cu4 F22 B21 -18.6(13) . . . . ?
N622 Cu4 F22 B21 168.4(8) . . . . ?
C11S C12S N13S Cu2 158(32) . . . . ?
N211 Cu2 N13S C12S -149(10) . . . . ?
N131 Cu2 N13S C12S 29(10) . . . . ?
N222 Cu2 N13S C12S 134(10) . . . . ?
N142 Cu2 N13S C12S -46(10) . . . . ?
C21S C22S N23S Cu3 41(62) . . . . ?
N331 Cu3 N23S C22S 64(50) . . . . ?
N342 Cu3 N23S C22S -2(51) . . . . ?
N231 Cu3 N23S C22S -114(50) . . . . ?
N242 Cu3 N23S C22S 168(100) . . . . ?
C31S C32S N33S Cu5 22(68) . . . . ?
N511 Cu5 N33S C32S -167(14) . . . . ?
N431 Cu5 N33S C32S 13(14) . . . . ?
N522 Cu5 N33S C32S -94(14) . . . . ?
N442 Cu5 N33S C32S 91(14) . . . . ?
C41S C42S N43S Cu6 -42(22) . . . . ?
N631 Cu6 N43S C42S -113(7) . . . . ?
N531 Cu6 N43S C42S 67(7) . . . . ?
N642 Cu6 N43S C42S -46(8) . . . . ?
N542 Cu6 N43S C42S 144(7) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.102


data_2008src1138
_database_code_depnum_ccdc_archive 'CCDC 919659'
#TrackingRef 'L14Nap_cages.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu12 C420 N90 H330 (ClO4) (H2O)2, 23(Cl O4)'
_chemical_formula_sum            'C420 H334 Cl24 Cu12 N90 O98'
_chemical_formula_weight         9823.05
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   29.779(4)
_cell_length_b                   38.677(4)
_cell_length_c                   45.440(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.798(2)
_cell_angle_gamma                90.00
_cell_volume                     51851(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    229566
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.03
_exptl_crystal_description       slab
_exptl_crystal_colour            'light green'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             20096
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_reflns_number            150460
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_sigmaI/netI    0.2295
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         23.89
_reflns_number_total             45042
_reflns_number_gt                14843
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The structure is a [Cu12(L14naph)15](ClO4)24.(H2O)2 coordination cage.
The refinement was performed using the BLOC command as the file was too
large to be refined in one go.
All 5- and 6-membered rings have been idealised, as have all naphthalene
groups. All [ClO4]- anions have also had their geometries improved by
DFIX and SADI restraints. The anions have also been left with isotropic
displacement parameters. Global displacement restraints
have been used to achieve a consistent model.
There are two water molecules coordinated to Cu(II) ions, the protons
could not be located from the data and so were left out of the refinement.
Also only 17 of the expected 24 [ClO4]- anions were located. Both of these
Factors have resulted in a difference between calculated and reported formulae
which has subsequently caused alerts in the cif check.
The structure contains a large solvent accessible void. The 'Squeeze'
program in Platon was used to eliminate the electron density from this
region that could not be modelled:
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 0.417 -0.034 0.001 13895 3381 ' '
2 0.433 0.127 0.259 16 3 ' '
3 0.124 0.121 0.861 11 1 ' '
4 0.529 0.246 0.311 195 54 ' '
5 0.028 0.255 0.811 196 54 ' '
6 0.837 0.214 0.892 10 4 ' '
7 0.337 0.286 0.392 10 4 ' '
8 0.930 0.377 0.758 15 2 ' '
9 0.625 0.380 0.362 11 1 ' '
10 0.067 0.627 0.241 16 2 ' '
11 0.376 0.621 0.639 11 1 ' '
12 0.971 0.746 0.189 194 55 ' '
13 0.472 0.755 0.689 195 56 ' '
14 0.663 0.714 0.608 10 4 ' '
15 0.163 0.786 0.108 10 4 ' '
16 0.570 0.877 0.742 15 2 ' '
17 0.875 0.880 0.138 11 1 ' '
_platon_squeeze_details
Attempts to obtain a better data set were hampered by rapid solvent
loss on removal of the crystals from the mother liquor. The crystals
were weakly diffracting due to the high disorder of the counter ions
and/or solvent molecules and the presence of large voids within the
structure and lattice. The data used was collected at the National
Crystallography Service at The University of Southampton and is the best of
several attempts.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         45042
_refine_ls_number_parameters     4117
_refine_ls_number_restraints     5404
_refine_ls_R_factor_all          0.2752
_refine_ls_R_factor_gt           0.1503
_refine_ls_wR_factor_ref         0.4215
_refine_ls_wR_factor_gt          0.3734
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
Cu1 Cu 0.44302(9) 0.00518(6) 0.35872(7) 0.1073(9) Uani 1 1 d . . .
Cu2 Cu 0.22149(9) 0.15576(5) 0.20476(5) 0.0807(8) Uani 1 1 d . . .
Cu3 Cu 0.52176(9) 0.06259(6) 0.14824(7) 0.1016(9) Uani 1 1 d . . .
Cu4 Cu 0.71079(10) 0.08963(6) 0.47864(7) 0.1098(10) Uani 1 1 d . . .
Cu5 Cu 0.87494(11) 0.14356(8) 0.32832(8) 0.1325(11) Uani 1 1 d . . .
Cu6 Cu 0.83148(9) 0.38298(6) 0.33830(6) 0.0882(8) Uani 1 1 d . . .
Cu7 Cu 0.19108(9) 0.34634(6) 0.33823(6) 0.0986(9) Uani 1 1 d . . .
Cu8 Cu 0.34671(11) 0.25007(6) 0.50251(7) 0.1127(10) Uani 1 1 d . . .
Cu9 Cu 0.62992(8) 0.38726(6) 0.50473(5) 0.0787(8) Uani 1 1 d . . .
Cu10 Cu 0.65111(11) 0.27222(7) 0.10002(7) 0.1272(11) Uani 1 1 d . . .
Cu11 Cu 0.40509(12) 0.40295(7) 0.12259(7) 0.1366(11) Uani 1 1 d . . .
Cu12 Cu 0.52175(9) 0.51358(6) 0.30536(6) 0.0851(8) Uani 1 1 d . . .
N11A N 0.5093(3) 0.0045(3) 0.3538(3) 0.0931(14) Uani 1 1 d GU . .
C12A C 0.5379(4) -0.0228(3) 0.3633(3) 0.0933(14) Uani 1 1 d GU . .
H12A H 0.5260 -0.0432 0.3710 0.112 Uiso 1 1 calc R . .
C13A C 0.5840(4) -0.0204(3) 0.3615(3) 0.0934(14) Uani 1 1 d GU . .
H13A H 0.6036 -0.0391 0.3680 0.112 Uiso 1 1 calc R . .
C14A C 0.6015(3) 0.0094(4) 0.3502(3) 0.0933(14) Uani 1 1 d GU . .
H14A H 0.6331 0.0110 0.3490 0.112 Uiso 1 1 calc R . .
C15A C 0.5729(5) 0.0367(3) 0.3408(3) 0.0931(14) Uani 1 1 d GU . .
H15A H 0.5849 0.0571 0.3331 0.112 Uiso 1 1 calc R . .
C16A C 0.5268(4) 0.0343(3) 0.3426(3) 0.0928(13) Uani 1 1 d GU . .
N21A N 0.4299(3) 0.0880(3) 0.3388(3) 0.0917(12) Uani 1 1 d GU . .
N22A N 0.4538(4) 0.0564(3) 0.3450(3) 0.0920(13) Uani 1 1 d GU . .
C23A C 0.4975(4) 0.0602(3) 0.3362(3) 0.0923(13) Uani 1 1 d GU . .
C24A C 0.5006(4) 0.0940(3) 0.3245(3) 0.0922(13) Uani 1 1 d GU . .
H24A H 0.5261 0.1035 0.3169 0.111 Uiso 1 1 calc R . .
C25A C 0.4588(5) 0.1112(2) 0.3261(3) 0.0919(13) Uani 1 1 d GU . .
H25A H 0.4515 0.1342 0.3198 0.110 Uiso 1 1 calc R . .
C26A C 0.3859(6) 0.0960(5) 0.3466(4) 0.0911(12) Uani 1 1 d U . .
H26A H 0.3858 0.1204 0.3530 0.109 Uiso 1 1 calc R . .
H26B H 0.3807 0.0815 0.3638 0.109 Uiso 1 1 calc R . .
N31A N 0.2373(4) 0.1458(3) 0.1637(2) 0.0873(13) Uani 1 1 d GU . .
C32A C 0.2308(4) 0.1703(2) 0.1412(3) 0.0872(14) Uani 1 1 d GU . .
H32A H 0.2204 0.1928 0.1452 0.105 Uiso 1 1 calc R . .
C33A C 0.2395(4) 0.1619(3) 0.1128(2) 0.0871(14) Uani 1 1 d GU . .
H33A H 0.2351 0.1787 0.0974 0.105 Uiso 1 1 calc R . .
C34A C 0.2547(4) 0.1290(3) 0.1069(2) 0.0872(14) Uani 1 1 d GU . .
H34A H 0.2606 0.1232 0.0874 0.105 Uiso 1 1 calc R . .
C35A C 0.2611(4) 0.1044(2) 0.1294(3) 0.0873(13) Uani 1 1 d GU . .
H35A H 0.2715 0.0819 0.1254 0.105 Uiso 1 1 calc R . .
C36A C 0.2524(4) 0.1128(3) 0.1578(3) 0.0875(13) Uani 1 1 d GU . .
N41A N 0.2444(4) 0.0671(3) 0.2254(2) 0.0884(12) Uani 1 1 d GU . .
N42A N 0.2450(4) 0.0975(2) 0.2079(3) 0.0881(12) Uani 1 1 d GU . .
C43A C 0.2574(4) 0.0880(3) 0.1799(3) 0.0878(12) Uani 1 1 d GU . .
C44A C 0.2645(4) 0.0516(3) 0.1801(3) 0.0880(13) Uani 1 1 d GU . .
H44A H 0.2731 0.0383 0.1642 0.106 Uiso 1 1 calc R . .
C45A C 0.2564(4) 0.0387(2) 0.2082(3) 0.0882(12) Uani 1 1 d GU . .
H45A H 0.2587 0.0153 0.2143 0.106 Uiso 1 1 calc R . .
C46A C 0.2325(6) 0.0661(5) 0.2554(4) 0.0889(12) Uani 1 1 d U . .
H46A H 0.2203 0.0430 0.2593 0.107 Uiso 1 1 calc R . .
H46B H 0.2086 0.0834 0.2573 0.107 Uiso 1 1 calc R . .
C51A C 0.3463(2) 0.0905(2) 0.3218(2) 0.0904(12) Uani 1 1 d GU . .
C52A C 0.3544(3) 0.0816(2) 0.2934(3) 0.0901(12) Uani 1 1 d GU . .
H52A H 0.3845 0.0812 0.2886 0.108 Uiso 1 1 calc R . .
C53A C 0.3183(4) 0.0732(2) 0.2718(2) 0.0897(12) Uani 1 1 d GU . .
H53A H 0.3238 0.0671 0.2524 0.108 Uiso 1 1 calc R . .
C54A C 0.2742(3) 0.0737(2) 0.27871(18) 0.0895(12) Uani 1 1 d GU . .
C55A C 0.2662(3) 0.08262(15) 0.30717(17) 0.0899(12) Uani 1 1 d GU . .
C56A C 0.3023(3) 0.09103(16) 0.32872(17) 0.0902(12) Uani 1 1 d GU . .
C61A C 0.2943(3) 0.1000(2) 0.35718(17) 0.0903(12) Uani 1 1 d GU . .
H61A H 0.3189 0.1057 0.3719 0.108 Uiso 1 1 calc R . .
C62A C 0.2502(4) 0.1005(2) 0.3641(2) 0.0903(13) Uani 1 1 d GU . .
H62A H 0.2447 0.1066 0.3835 0.108 Uiso 1 1 calc R . .
C63A C 0.2142(3) 0.0921(2) 0.3425(3) 0.0902(13) Uani 1 1 d GU . .
H63A H 0.1840 0.0924 0.3473 0.108 Uiso 1 1 calc R . .
C64A C 0.2222(2) 0.0831(2) 0.3141(2) 0.0900(12) Uani 1 1 d GU . .
H64A H 0.1975 0.0774 0.2993 0.108 Uiso 1 1 calc R . .
N11B N 0.2124(5) 0.1605(2) 0.2475(2) 0.0959(13) Uani 1 1 d GU . .
C12B C 0.1695(4) 0.1575(3) 0.2561(3) 0.0960(14) Uani 1 1 d GU . .
H12B H 0.1439 0.1535 0.2417 0.115 Uiso 1 1 calc R . .
C13B C 0.1641(4) 0.1604(3) 0.2860(3) 0.0961(14) Uani 1 1 d GU . .
H13B H 0.1348 0.1584 0.2919 0.115 Uiso 1 1 calc R . .
C14B C 0.2016(5) 0.1663(3) 0.3071(2) 0.0961(14) Uani 1 1 d GU . .
H14B H 0.1979 0.1683 0.3275 0.115 Uiso 1 1 calc R . .
C15B C 0.2445(4) 0.1693(3) 0.2985(3) 0.0960(13) Uani 1 1 d GU . .
H15B H 0.2701 0.1733 0.3130 0.115 Uiso 1 1 calc R . .
C16B C 0.2499(4) 0.1664(3) 0.2687(3) 0.0959(13) Uani 1 1 d GU . .
N21B N 0.3270(5) 0.1814(3) 0.2181(3) 0.0953(12) Uani 1 1 d GU . .
N22B N 0.2827(4) 0.1739(3) 0.2247(3) 0.0955(13) Uani 1 1 d GU . .
C23B C 0.2851(4) 0.1706(3) 0.2560(3) 0.0957(13) Uani 1 1 d GU . .
C24B C 0.3308(5) 0.1760(3) 0.2687(2) 0.0956(13) Uani 1 1 d GU . .
H24B H 0.3420 0.1753 0.2893 0.115 Uiso 1 1 calc R . .
C25B C 0.3567(3) 0.1827(3) 0.2453(4) 0.0955(13) Uani 1 1 d GU . .
H25B H 0.3883 0.1872 0.2475 0.115 Uiso 1 1 calc R . .
C26B C 0.3364(7) 0.1893(4) 0.1891(4) 0.0949(12) Uani 1 1 d U . .
H26C H 0.3595 0.2079 0.1906 0.114 Uiso 1 1 calc R . .
H26D H 0.3085 0.1985 0.1774 0.114 Uiso 1 1 calc R . .
N31B N 0.5405(5) 0.0224(2) 0.1746(2) 0.0930(14) Uani 1 1 d GU . .
C32B C 0.5855(4) 0.0137(3) 0.1835(3) 0.0930(14) Uani 1 1 d GU . .
H32B H 0.6091 0.0274 0.1774 0.112 Uiso 1 1 calc R . .
C33B C 0.5962(3) -0.0152(3) 0.2013(3) 0.0929(14) Uani 1 1 d GU . .
H33B H 0.6270 -0.0211 0.2074 0.112 Uiso 1 1 calc R . .
C34B C 0.5618(5) -0.0353(2) 0.2102(2) 0.0929(14) Uani 1 1 d GU . .
H34B H 0.5691 -0.0550 0.2224 0.112 Uiso 1 1 calc R . .
C35B C 0.5168(4) -0.0266(3) 0.2013(3) 0.0930(14) Uani 1 1 d GU . .
H35B H 0.4933 -0.0403 0.2074 0.112 Uiso 1 1 calc R . .
C36B C 0.5061(3) 0.0023(3) 0.1835(3) 0.0931(13) Uani 1 1 d GU . .
N41B N 0.4100(4) 0.0425(3) 0.1417(2) 0.0938(12) Uani 1 1 d GU . .
N42B N 0.4566(4) 0.0408(3) 0.1534(3) 0.0935(13) Uani 1 1 d GU . .
C43B C 0.4631(4) 0.0114(3) 0.1722(3) 0.0934(13) Uani 1 1 d GU . .
C44B C 0.4205(5) -0.0051(3) 0.1722(3) 0.0935(13) Uani 1 1 d GU . .
H44B H 0.4149 -0.0253 0.1829 0.112 Uiso 1 1 calc R . .
C45B C 0.3876(3) 0.0142(3) 0.1534(3) 0.0936(13) Uani 1 1 d GU . .
H45B H 0.3562 0.0090 0.1493 0.112 Uiso 1 1 calc R . .
C46B C 0.3925(7) 0.0710(4) 0.1234(4) 0.0940(12) Uani 1 1 d U . .
H46C H 0.3663 0.0628 0.1094 0.113 Uiso 1 1 calc R . .
H46D H 0.4161 0.0788 0.1116 0.113 Uiso 1 1 calc R . .
C51B C 0.3541(3) 0.1579(2) 0.17162(19) 0.0945(12) Uani 1 1 d GU . .
C52B C 0.3638(3) 0.1266(3) 0.18614(19) 0.0942(12) Uani 1 1 d GU . .
H52B H 0.3624 0.1248 0.2068 0.113 Uiso 1 1 calc R . .
C53B C 0.3757(3) 0.0980(2) 0.1704(2) 0.0941(12) Uani 1 1 d GU . .
H53B H 0.3824 0.0766 0.1803 0.113 Uiso 1 1 calc R . .
C54B C 0.3779(3) 0.10065(17) 0.1401(2) 0.0940(12) Uani 1 1 d GU . .
C55B C 0.3681(2) 0.13193(17) 0.12557(19) 0.0941(12) Uani 1 1 d GU . .
C56B C 0.3562(2) 0.16054(17) 0.14133(19) 0.0942(12) Uani 1 1 d GU . .
C61B C 0.3464(3) 0.19183(17) 0.1268(2) 0.0943(12) Uani 1 1 d GU . .
H61B H 0.3383 0.2114 0.1376 0.113 Uiso 1 1 calc R . .
C62B C 0.3485(3) 0.1945(2) 0.0965(2) 0.0943(13) Uani 1 1 d GU . .
H62B H 0.3419 0.2159 0.0866 0.113 Uiso 1 1 calc R . .
C63B C 0.3604(4) 0.1659(3) 0.08076(19) 0.0942(13) Uani 1 1 d GU . .
H63B H 0.3619 0.1677 0.0601 0.113 Uiso 1 1 calc R . .
C64B C 0.3702(3) 0.1346(2) 0.09528(19) 0.0942(12) Uani 1 1 d GU . .
H64B H 0.3783 0.1150 0.0845 0.113 Uiso 1 1 calc R . .
N11C N 0.3743(3) 0.0100(3) 0.3603(4) 0.1124(15) Uani 1 1 d GU . .
C12C C 0.3562(5) 0.0190(3) 0.3858(3) 0.1124(15) Uani 1 1 d GU . .
H12C H 0.3757 0.0245 0.4035 0.135 Uiso 1 1 calc R . .
C13C C 0.3095(5) 0.0198(3) 0.3856(3) 0.1123(15) Uani 1 1 d GU . .
H13C H 0.2971 0.0259 0.4031 0.135 Uiso 1 1 calc R . .
C14C C 0.2809(3) 0.0116(3) 0.3597(4) 0.1124(15) Uani 1 1 d GU . .
H14C H 0.2489 0.0122 0.3596 0.135 Uiso 1 1 calc R . .
C15C C 0.2990(5) 0.0027(3) 0.3342(3) 0.1124(15) Uani 1 1 d GU . .
H15C H 0.2794 -0.0028 0.3165 0.135 Uiso 1 1 calc R . .
C16C C 0.3457(5) 0.0019(3) 0.3344(3) 0.1125(14) Uani 1 1 d GU . .
N21C N 0.4257(4) -0.0276(3) 0.2868(4) 0.1134(13) Uani 1 1 d GU . .
N22C N 0.4142(5) -0.0139(3) 0.3138(3) 0.1132(14) Uani 1 1 d GU . .
C23C C 0.3664(5) -0.0095(3) 0.3104(3) 0.1129(14) Uani 1 1 d GU . .
C24C C 0.3484(4) -0.0205(3) 0.2814(4) 0.1131(14) Uani 1 1 d GU . .
H24C H 0.3174 -0.0203 0.2732 0.136 Uiso 1 1 calc R . .
C25C C 0.3851(6) -0.0317(3) 0.2668(3) 0.1133(14) Uani 1 1 d GU . .
H25C H 0.3828 -0.0403 0.2471 0.136 Uiso 1 1 calc R . .
C26C C 0.4710(7) -0.0325(5) 0.2822(5) 0.1136(13) Uani 1 1 d U . .
H26E H 0.4722 -0.0523 0.2684 0.136 Uiso 1 1 calc R . .
H26F H 0.4889 -0.0390 0.3013 0.136 Uiso 1 1 calc R . .
N31C N 0.4987(4) 0.1051(3) 0.1242(4) 0.1151(15) Uani 1 1 d GU . .
C32C C 0.4971(4) 0.1075(3) 0.0936(3) 0.1152(15) Uani 1 1 d GU . .
H32C H 0.5062 0.0885 0.0826 0.138 Uiso 1 1 calc R . .
C33C C 0.4824(4) 0.1379(4) 0.0790(3) 0.1153(15) Uani 1 1 d GU . .
H33C H 0.4813 0.1396 0.0581 0.138 Uiso 1 1 calc R . .
C34C C 0.4692(4) 0.1658(3) 0.0951(4) 0.1152(15) Uani 1 1 d GU . .
H34C H 0.4591 0.1866 0.0851 0.138 Uiso 1 1 calc R . .
C35C C 0.4707(4) 0.1634(3) 0.1257(4) 0.1151(15) Uani 1 1 d GU . .
H35C H 0.4617 0.1825 0.1367 0.138 Uiso 1 1 calc R . .
C36C C 0.4854(4) 0.1330(4) 0.1403(3) 0.1151(14) Uani 1 1 d GU . .
N41C N 0.5305(4) 0.1075(3) 0.2149(3) 0.1148(13) Uani 1 1 d GDU . .
N42C N 0.5204(5) 0.1023(3) 0.1837(3) 0.1149(14) Uani 1 1 d GU . .
C43C C 0.4934(5) 0.1305(4) 0.1717(3) 0.1151(14) Uani 1 1 d GU . .
C44C C 0.4867(4) 0.1531(3) 0.1953(4) 0.1151(14) Uani 1 1 d GU . .
H44C H 0.4699 0.1740 0.1936 0.138 Uiso 1 1 calc R . .
C45C C 0.5097(5) 0.1389(4) 0.2220(3) 0.1150(14) Uani 1 1 d GU . .
H45C H 0.5109 0.1486 0.2413 0.138 Uiso 1 1 calc R . .
C46C C 0.5594(6) 0.0854(4) 0.2345(4) 0.1145(13) Uani 1 1 d DU . .
H46E H 0.5744 0.0997 0.2511 0.137 Uiso 1 1 calc R . .
H46F H 0.5834 0.0763 0.2236 0.137 Uiso 1 1 calc R . .
C51C C 0.4937(3) -0.0018(3) 0.2696(3) 0.1137(13) Uani 1 1 d GU . .
C52C C 0.4682(3) 0.0254(3) 0.2561(3) 0.1137(13) Uani 1 1 d GU . .
H52C H 0.4361 0.0247 0.2542 0.136 Uiso 1 1 calc R . .
C53C C 0.4898(4) 0.0536(3) 0.2452(3) 0.1138(13) Uani 1 1 d GU . .
H53C H 0.4724 0.0722 0.2360 0.137 Uiso 1 1 calc R . .
C54C C 0.5368(4) 0.0547(2) 0.2479(2) 0.1141(13) Uani 1 1 d GDU . .
C55C C 0.5623(3) 0.02751(19) 0.26151(18) 0.1140(13) Uani 1 1 d GU . .
C56C C 0.5408(3) -0.00071(19) 0.27236(18) 0.1139(13) Uani 1 1 d GU . .
C61C C 0.5662(4) -0.0279(2) 0.2859(2) 0.1140(14) Uani 1 1 d GU . .
H61C H 0.5515 -0.0472 0.2933 0.137 Uiso 1 1 calc R . .
C62C C 0.6133(4) -0.0268(3) 0.2886(3) 0.1140(14) Uani 1 1 d GU . .
H62C H 0.6307 -0.0454 0.2979 0.137 Uiso 1 1 calc R . .
C63C C 0.6348(3) 0.0014(3) 0.2778(3) 0.1140(14) Uani 1 1 d GU . .
H63C H 0.6670 0.0021 0.2796 0.137 Uiso 1 1 calc R . .
C64C C 0.6093(3) 0.0286(3) 0.2642(3) 0.1140(14) Uani 1 1 d GU . .
H64C H 0.6241 0.0478 0.2568 0.137 Uiso 1 1 calc R . .
N11D N 0.4419(5) -0.0458(3) 0.3744(4) 0.1304(15) Uani 1 1 d GU . .
C12D C 0.4343(5) -0.0747(4) 0.3562(3) 0.1306(16) Uani 1 1 d GU . .
H12D H 0.4274 -0.0720 0.3353 0.157 Uiso 1 1 calc R . .
C13D C 0.4366(5) -0.1076(3) 0.3686(4) 0.1307(16) Uani 1 1 d GU . .
H13D H 0.4314 -0.1274 0.3562 0.157 Uiso 1 1 calc R . .
C14D C 0.4467(5) -0.1116(3) 0.3992(4) 0.1306(16) Uani 1 1 d GU . .
H14D H 0.4483 -0.1341 0.4077 0.157 Uiso 1 1 calc R . .
C15D C 0.4543(5) -0.0827(4) 0.4174(3) 0.1304(15) Uani 1 1 d GU . .
H15D H 0.4612 -0.0855 0.4383 0.156 Uiso 1 1 calc R . .
C16D C 0.4520(5) -0.0498(3) 0.4050(4) 0.1301(15) Uani 1 1 d GU . .
N21D N 0.4694(5) 0.0371(3) 0.4288(4) 0.1284(14) Uani 1 1 d GDU . .
N22D N 0.4609(5) 0.0112(4) 0.4066(3) 0.1288(14) Uani 1 1 d GU . .
C23D C 0.4618(5) -0.0214(3) 0.4209(4) 0.1294(14) Uani 1 1 d GU . .
C24D C 0.4708(5) -0.0157(4) 0.4520(3) 0.1292(15) Uani 1 1 d GU . .
H24D H 0.4733 -0.0331 0.4670 0.155 Uiso 1 1 calc R . .
C25D C 0.4755(5) 0.0204(4) 0.4569(3) 0.1289(14) Uani 1 1 d GU . .
H25D H 0.4817 0.0315 0.4757 0.155 Uiso 1 1 calc R . .
C26D C 0.4767(6) 0.0741(4) 0.4227(5) 0.1275(14) Uani 1 1 d DU . .
H26G H 0.4735 0.0878 0.4407 0.153 Uiso 1 1 calc R . .
H26H H 0.4533 0.0820 0.4066 0.153 Uiso 1 1 calc R . .
N31D N 0.7601(4) 0.0530(3) 0.4833(4) 0.1266(15) Uani 1 1 d GU . .
C32D C 0.7868(5) 0.0446(4) 0.5098(3) 0.1267(16) Uani 1 1 d GU . .
H32D H 0.7826 0.0564 0.5276 0.152 Uiso 1 1 calc R . .
C33D C 0.8196(5) 0.0190(4) 0.5104(3) 0.1269(16) Uani 1 1 d GU . .
H33D H 0.8379 0.0132 0.5285 0.152 Uiso 1 1 calc R . .
C34D C 0.8257(4) 0.0017(3) 0.4844(4) 0.1269(16) Uani 1 1 d GU . .
H34D H 0.8482 -0.0158 0.4848 0.152 Uiso 1 1 calc R . .
C35D C 0.7990(6) 0.0101(4) 0.4578(3) 0.1267(15) Uani 1 1 d GU . .
H35D H 0.8032 -0.0017 0.4401 0.152 Uiso 1 1 calc R . .
C36D C 0.7662(5) 0.0357(4) 0.4573(3) 0.1265(15) Uani 1 1 d GU . .
N41D N 0.6887(4) 0.0819(3) 0.4041(4) 0.1259(14) Uani 1 1 d GDU . .
N42D N 0.7097(5) 0.0743(4) 0.4333(3) 0.1259(14) Uani 1 1 d GU . .
C43D C 0.7385(5) 0.0452(4) 0.4317(3) 0.1262(14) Uani 1 1 d GU . .
C44D C 0.7352(5) 0.0349(3) 0.4015(4) 0.1261(15) Uani 1 1 d GU . .
H44D H 0.7508 0.0161 0.3940 0.151 Uiso 1 1 calc R . .
C45D C 0.7044(5) 0.0575(4) 0.3844(3) 0.1261(14) Uani 1 1 d GU . .
H45D H 0.6958 0.0566 0.3635 0.151 Uiso 1 1 calc R . .
C46D C 0.6561(5) 0.1096(5) 0.3955(5) 0.1260(14) Uani 1 1 d DU . .
H46G H 0.6557 0.1151 0.3742 0.151 Uiso 1 1 calc R . .
H46H H 0.6650 0.1306 0.4072 0.151 Uiso 1 1 calc R . .
C51D C 0.5240(4) 0.0803(3) 0.4137(3) 0.1267(14) Uani 1 1 d GDU . .
C52D C 0.5594(5) 0.0567(2) 0.4191(3) 0.1265(14) Uani 1 1 d GU . .
H52D H 0.5542 0.0346 0.4271 0.152 Uiso 1 1 calc R . .
C53D C 0.6023(4) 0.0654(3) 0.4128(3) 0.1263(14) Uani 1 1 d GU . .
H53D H 0.6265 0.0493 0.4165 0.152 Uiso 1 1 calc R . .
C54D C 0.6100(3) 0.0978(3) 0.4011(3) 0.1260(14) Uani 1 1 d GDU . .
C55D C 0.5746(3) 0.1214(2) 0.39566(19) 0.1260(14) Uani 1 1 d GU . .
C56D C 0.5317(3) 0.1127(2) 0.40198(19) 0.1262(14) Uani 1 1 d GU . .
C61D C 0.4963(3) 0.1363(3) 0.3966(3) 0.1260(14) Uani 1 1 d GU . .
H61D H 0.4670 0.1303 0.4009 0.151 Uiso 1 1 calc R . .
C62D C 0.5039(4) 0.1686(3) 0.3849(3) 0.1259(15) Uani 1 1 d GU . .
H62D H 0.4798 0.1848 0.3812 0.151 Uiso 1 1 calc R . .
C63D C 0.5469(5) 0.1774(2) 0.3786(3) 0.1258(15) Uani 1 1 d GU . .
H63D H 0.5521 0.1995 0.3705 0.151 Uiso 1 1 calc R . .
C64D C 0.5822(4) 0.1537(3) 0.3840(3) 0.1258(14) Uani 1 1 d GU . .
H64D H 0.6116 0.1597 0.3796 0.151 Uiso 1 1 calc R . .
N11E N 0.6615(5) 0.1243(3) 0.4750(3) 0.1214(15) Uani 1 1 d GU . .
C12E C 0.6157(6) 0.1170(3) 0.4744(3) 0.1215(15) Uani 1 1 d GU . .
H12E H 0.6060 0.0938 0.4760 0.146 Uiso 1 1 calc R . .
C13E C 0.5841(4) 0.1437(4) 0.4713(3) 0.1215(15) Uani 1 1 d GU . .
H13E H 0.5528 0.1387 0.4709 0.146 Uiso 1 1 calc R . .
C14E C 0.5984(5) 0.1776(3) 0.4689(3) 0.1215(15) Uani 1 1 d GU . .
H14E H 0.5768 0.1959 0.4668 0.146 Uiso 1 1 calc R . .
C15E C 0.6442(6) 0.1849(3) 0.4695(3) 0.1215(15) Uani 1 1 d GU . .
H15E H 0.6539 0.2082 0.4679 0.146 Uiso 1 1 calc R . .
C16E C 0.6758(4) 0.1583(4) 0.4726(3) 0.1214(14) Uani 1 1 d GU . .
N21E N 0.7945(5) 0.1439(4) 0.4765(3) 0.1217(14) Uani 1 1 d GDU . .
N22E N 0.7489(6) 0.1330(3) 0.4764(3) 0.1215(14) Uani 1 1 d GU . .
C23E C 0.7211(4) 0.1630(5) 0.4745(3) 0.1214(14) Uani 1 1 d GU . .
C24E C 0.7494(6) 0.1923(3) 0.4734(3) 0.1214(14) Uani 1 1 d GU . .
H24E H 0.7397 0.2157 0.4720 0.146 Uiso 1 1 calc R . .
C25E C 0.7948(5) 0.1806(4) 0.4746(3) 0.1216(14) Uani 1 1 d GU . .
H25E H 0.8208 0.1947 0.4742 0.146 Uiso 1 1 calc R . .
C26E C 0.8335(7) 0.1223(5) 0.4758(4) 0.1221(14) Uani 1 1 d DU . .
H26I H 0.8334 0.1043 0.4912 0.147 Uiso 1 1 calc R . .
H26J H 0.8610 0.1366 0.4813 0.147 Uiso 1 1 calc R . .
N31E N 0.8300(5) 0.1613(4) 0.2956(3) 0.1236(15) Uani 1 1 d GU . .
C32E C 0.8303(4) 0.1916(4) 0.2792(3) 0.1236(16) Uani 1 1 d GU . .
H32E H 0.8559 0.2065 0.2820 0.148 Uiso 1 1 calc R . .
C33E C 0.7931(6) 0.2001(3) 0.2585(3) 0.1236(16) Uani 1 1 d GU . .
H33E H 0.7933 0.2208 0.2473 0.148 Uiso 1 1 calc R . .
C34E C 0.7556(4) 0.1784(4) 0.2544(3) 0.1236(16) Uani 1 1 d GU . .
H34E H 0.7302 0.1842 0.2403 0.148 Uiso 1 1 calc R . .
C35E C 0.7554(5) 0.1481(4) 0.2708(4) 0.1236(15) Uani 1 1 d GU . .
H35E H 0.7298 0.1332 0.2679 0.148 Uiso 1 1 calc R . .
C36E C 0.7926(6) 0.1396(3) 0.2914(3) 0.1235(15) Uani 1 1 d GU . .
N41E N 0.8253(5) 0.0706(4) 0.3398(3) 0.1233(14) Uani 1 1 d GU . .
N42E N 0.8286(5) 0.1032(3) 0.3260(3) 0.1233(14) Uani 1 1 d GU . .
C43E C 0.7891(6) 0.1078(3) 0.3050(3) 0.1234(14) Uani 1 1 d GU . .
C44E C 0.7615(4) 0.0780(4) 0.3059(3) 0.1234(15) Uani 1 1 d GU . .
H44E H 0.7330 0.0741 0.2942 0.148 Uiso 1 1 calc R . .
C45E C 0.7839(6) 0.0550(3) 0.3274(4) 0.1234(14) Uani 1 1 d GU . .
H45E H 0.7730 0.0330 0.3326 0.148 Uiso 1 1 calc R . .
C46E C 0.8606(8) 0.0600(5) 0.3665(5) 0.1233(14) Uani 1 1 d U . .
H46I H 0.8599 0.0347 0.3696 0.148 Uiso 1 1 calc R . .
H46J H 0.8915 0.0666 0.3628 0.148 Uiso 1 1 calc R . .
C51E C 0.8376(4) 0.1047(3) 0.4468(3) 0.1226(13) Uani 1 1 d GDU . .
C52E C 0.8063(3) 0.1119(3) 0.4220(3) 0.1227(14) Uani 1 1 d GU . .
H52E H 0.7808 0.1262 0.4238 0.147 Uiso 1 1 calc R . .
C53E C 0.8121(4) 0.0982(3) 0.3945(3) 0.1228(14) Uani 1 1 d GU . .
H53E H 0.7907 0.1031 0.3775 0.147 Uiso 1 1 calc R . .
C54E C 0.8494(4) 0.0773(3) 0.3918(2) 0.1231(13) Uani 1 1 d GU . .
C55E C 0.8807(3) 0.0702(2) 0.4165(2) 0.1232(13) Uani 1 1 d GU . .
C56E C 0.8749(3) 0.0839(2) 0.44404(19) 0.1231(13) Uani 1 1 d GU . .
C61E C 0.9062(4) 0.0767(3) 0.4688(2) 0.1234(14) Uani 1 1 d GU . .
H61E H 0.9022 0.0861 0.4876 0.148 Uiso 1 1 calc R . .
C62E C 0.9434(4) 0.0558(3) 0.4661(3) 0.1236(14) Uani 1 1 d GU . .
H62E H 0.9649 0.0510 0.4831 0.148 Uiso 1 1 calc R . .
C63E C 0.9493(3) 0.0421(3) 0.4386(3) 0.1237(14) Uani 1 1 d GU . .
H63E H 0.9747 0.0279 0.4368 0.148 Uiso 1 1 calc R . .
C64E C 0.9179(4) 0.0493(3) 0.4138(3) 0.1236(14) Uani 1 1 d GU . .
H64E H 0.9219 0.0399 0.3950 0.148 Uiso 1 1 calc R . .
N11F N 0.9243(4) 0.1289(4) 0.3611(3) 0.1197(15) Uani 1 1 d GU . .
C12F C 0.9599(5) 0.1068(3) 0.3574(3) 0.1201(15) Uani 1 1 d GU . .
H12F H 0.9610 0.0958 0.3388 0.144 Uiso 1 1 calc R . .
C13F C 0.9939(4) 0.1007(3) 0.3810(4) 0.1203(15) Uani 1 1 d GU . .
H13F H 1.0182 0.0856 0.3785 0.144 Uiso 1 1 calc R . .
C14F C 0.9922(4) 0.1167(4) 0.4082(3) 0.1201(15) Uani 1 1 d GU . .
H14F H 1.0155 0.1126 0.4243 0.144 Uiso 1 1 calc R . .
C15F C 0.9567(6) 0.1389(3) 0.4119(3) 0.1197(15) Uani 1 1 d GU . .
H15F H 0.9556 0.1499 0.4304 0.144 Uiso 1 1 calc R . .
C16F C 0.9227(4) 0.1450(3) 0.3883(4) 0.1191(15) Uani 1 1 d GU . .
N21F N 0.8183(4) 0.1878(3) 0.3779(3) 0.1167(14) Uani 1 1 d GDU . .
N22F N 0.8534(6) 0.1670(3) 0.3691(3) 0.1174(14) Uani 1 1 d GU . .
C23F C 0.8883(4) 0.1643(3) 0.3936(4) 0.1180(14) Uani 1 1 d GU . .
C24F C 0.8749(5) 0.1835(4) 0.4175(3) 0.1176(14) Uani 1 1 d GU . .
H24F H 0.8918 0.1861 0.4367 0.141 Uiso 1 1 calc R . .
C25F C 0.8316(5) 0.1980(3) 0.4079(3) 0.1172(14) Uani 1 1 d GU . .
H25F H 0.8145 0.2121 0.4194 0.141 Uiso 1 1 calc R . .
C26F C 0.7787(6) 0.1971(5) 0.3581(4) 0.1157(13) Uani 1 1 d DU . .
H26K H 0.7541 0.2030 0.3698 0.139 Uiso 1 1 calc R . .
H26L H 0.7687 0.1769 0.3455 0.139 Uiso 1 1 calc R . .
N31F N 0.8993(3) 0.4004(4) 0.3425(3) 0.1120(15) Uani 1 1 d GU . .
C32F C 0.9167(5) 0.4252(3) 0.3631(3) 0.1120(15) Uani 1 1 d GU . .
H32F H 0.8971 0.4372 0.3745 0.134 Uiso 1 1 calc R . .
C33F C 0.9629(5) 0.4324(3) 0.3671(3) 0.1120(15) Uani 1 1 d GU . .
H33F H 0.9748 0.4494 0.3812 0.134 Uiso 1 1 calc R . .
C34F C 0.9916(3) 0.4149(4) 0.3505(3) 0.1120(15) Uani 1 1 d GU . .
H34F H 1.0231 0.4199 0.3533 0.134 Uiso 1 1 calc R . .
C35F C 0.9741(5) 0.3901(3) 0.3300(3) 0.1121(15) Uani 1 1 d GU . .
H35F H 0.9937 0.3781 0.3186 0.134 Uiso 1 1 calc R . .
C36F C 0.9279(5) 0.3829(3) 0.3259(3) 0.1122(14) Uani 1 1 d GU . .
N41F N 0.8524(4) 0.3248(3) 0.2825(3) 0.1135(13) Uani 1 1 d GDU . .
N42F N 0.8649(5) 0.3500(3) 0.3049(3) 0.1131(14) Uani 1 1 d GU . .
C43F C 0.9118(5) 0.3571(3) 0.3054(3) 0.1128(14) Uani 1 1 d GU . .
C44F C 0.9282(4) 0.3364(4) 0.2834(4) 0.1131(14) Uani 1 1 d GU . .
H44F H 0.9584 0.3359 0.2789 0.136 Uiso 1 1 calc R . .
C45F C 0.8915(6) 0.3164(3) 0.2693(3) 0.1134(14) Uani 1 1 d GU . .
H45F H 0.8928 0.3002 0.2537 0.136 Uiso 1 1 calc R . .
C46F C 0.8077(6) 0.3092(5) 0.2774(4) 0.1140(13) Uani 1 1 d DU . .
H46K H 0.8030 0.2989 0.2573 0.137 Uiso 1 1 calc R . .
H46L H 0.7845 0.3274 0.2781 0.137 Uiso 1 1 calc R . .
C51F C 0.7869(4) 0.2274(3) 0.3384(2) 0.1150(13) Uani 1 1 d GDU . .
C52F C 0.8295(4) 0.2427(3) 0.3399(3) 0.1147(13) Uani 1 1 d GU . .
H52F H 0.8537 0.2346 0.3540 0.138 Uiso 1 1 calc R . .
C53F C 0.8365(3) 0.2696(3) 0.3208(3) 0.1145(13) Uani 1 1 d GU . .
H53F H 0.8655 0.2800 0.3218 0.137 Uiso 1 1 calc R . .
C54F C 0.8009(4) 0.2813(2) 0.3002(3) 0.1142(13) Uani 1 1 d GDU . .
C55F C 0.7584(3) 0.26612(19) 0.29871(18) 0.1145(13) Uani 1 1 d GU . .
C56F C 0.7514(3) 0.23917(19) 0.31780(19) 0.1147(13) Uani 1 1 d GU . .
C61F C 0.7089(4) 0.2239(3) 0.3163(3) 0.1148(14) Uani 1 1 d GU . .
H61F H 0.7041 0.2055 0.3293 0.138 Uiso 1 1 calc R . .
C62F C 0.6733(3) 0.2357(3) 0.2957(3) 0.1148(14) Uani 1 1 d GU . .
H62F H 0.6443 0.2253 0.2947 0.138 Uiso 1 1 calc R . .
C63F C 0.6803(4) 0.2626(3) 0.2766(3) 0.1147(14) Uani 1 1 d GU . .
H63F H 0.6561 0.2706 0.2625 0.138 Uiso 1 1 calc R . .
C64F C 0.7229(4) 0.2779(3) 0.2781(2) 0.1146(14) Uani 1 1 d GU . .
H64F H 0.7277 0.2963 0.2651 0.137 Uiso 1 1 calc R . .
N11G N 0.1539(3) 0.1415(3) 0.1874(3) 0.0981(14) Uani 1 1 d GU . .
C12G C 0.1412(4) 0.1069(3) 0.1843(3) 0.0980(14) Uani 1 1 d GU . .
H12G H 0.1621 0.0893 0.1914 0.118 Uiso 1 1 calc R . .
C13G C 0.0980(5) 0.0982(2) 0.1709(3) 0.0981(14) Uani 1 1 d GU . .
H13G H 0.0893 0.0746 0.1688 0.118 Uiso 1 1 calc R . .
C14G C 0.0674(3) 0.1240(4) 0.1605(3) 0.0982(14) Uani 1 1 d GU . .
H14G H 0.0378 0.1180 0.1514 0.118 Uiso 1 1 calc R . .
C15G C 0.0801(4) 0.1585(3) 0.1636(3) 0.0984(14) Uani 1 1 d GU . .
H15G H 0.0591 0.1762 0.1565 0.118 Uiso 1 1 calc R . .
C16G C 0.1233(5) 0.1673(2) 0.1770(3) 0.0984(13) Uani 1 1 d GU . .
N21G N 0.1922(4) 0.2424(3) 0.1953(3) 0.0994(13) Uani 1 1 d GDU . .
N22G N 0.1842(4) 0.2063(3) 0.1933(3) 0.0990(13) Uani 1 1 d GU . .
C23G C 0.1378(5) 0.2010(3) 0.1821(3) 0.0989(13) Uani 1 1 d GU . .
C24G C 0.1171(3) 0.2340(4) 0.1772(3) 0.0992(13) Uani 1 1 d GU . .
H24G H 0.0862 0.2381 0.1698 0.119 Uiso 1 1 calc R . .
C25G C 0.1507(5) 0.2596(2) 0.1853(3) 0.0994(13) Uani 1 1 d GU . .
H25G H 0.1462 0.2839 0.1843 0.119 Uiso 1 1 calc R . .
C26G C 0.2360(6) 0.2562(5) 0.2055(3) 0.0997(12) Uani 1 1 d DU . .
H26M H 0.2384 0.2797 0.1973 0.120 Uiso 1 1 calc R . .
H26N H 0.2594 0.2415 0.1981 0.120 Uiso 1 1 calc R . .
N31G N 0.1411(4) 0.3384(4) 0.3636(3) 0.1019(14) Uani 1 1 d GU . .
C32G C 0.1107(5) 0.3637(2) 0.3699(3) 0.1020(14) Uani 1 1 d GU . .
H32G H 0.1130 0.3865 0.3623 0.122 Uiso 1 1 calc R . .
C33G C 0.0770(4) 0.3558(3) 0.3871(3) 0.1021(14) Uani 1 1 d GU . .
H33G H 0.0562 0.3732 0.3914 0.123 Uiso 1 1 calc R . .
C34G C 0.0737(4) 0.3225(4) 0.3982(3) 0.1021(14) Uani 1 1 d GU . .
H34G H 0.0506 0.3171 0.4100 0.122 Uiso 1 1 calc R . .
C35G C 0.1041(5) 0.2972(2) 0.3920(3) 0.1020(14) Uani 1 1 d GU . .
H35G H 0.1018 0.2744 0.3995 0.122 Uiso 1 1 calc R . .
C36G C 0.1378(4) 0.3051(3) 0.3747(3) 0.1018(13) Uani 1 1 d GU . .
N41G N 0.2349(4) 0.2651(3) 0.3494(3) 0.1012(13) Uani 1 1 d GU . .
N42G N 0.2043(5) 0.2924(2) 0.3529(3) 0.1014(13) Uani 1 1 d GU . .
C43G C 0.1709(4) 0.2797(3) 0.3696(3) 0.1016(13) Uani 1 1 d GU . .
C44G C 0.1809(5) 0.2445(3) 0.3765(3) 0.1015(13) Uani 1 1 d GU . .
H44G H 0.1640 0.2296 0.3875 0.122 Uiso 1 1 calc R . .
C45G C 0.2205(5) 0.2355(3) 0.3640(3) 0.1014(13) Uani 1 1 d GU . .
H45G H 0.2348 0.2135 0.3651 0.122 Uiso 1 1 calc R . .
C46G C 0.2705(7) 0.2663(5) 0.3353(4) 0.1009(12) Uani 1 1 d U . .
H46M H 0.2920 0.2480 0.3436 0.121 Uiso 1 1 calc R . .
H46N H 0.2857 0.2888 0.3396 0.121 Uiso 1 1 calc R . .
C51G C 0.2451(3) 0.2578(2) 0.2394(2) 0.1001(12) Uani 1 1 d GDU . .
C52G C 0.2096(3) 0.2538(2) 0.2561(3) 0.1002(12) Uani 1 1 d GU . .
H52G H 0.1798 0.2498 0.2464 0.120 Uiso 1 1 calc R . .
C53G C 0.2179(3) 0.2557(2) 0.2869(3) 0.1004(12) Uani 1 1 d GU . .
H53G H 0.1936 0.2529 0.2983 0.120 Uiso 1 1 calc R . .
C54G C 0.2616(4) 0.2616(2) 0.3010(2) 0.1006(12) Uani 1 1 d GU . .
C55G C 0.2971(3) 0.26559(16) 0.28435(17) 0.1006(12) Uani 1 1 d GU . .
C56G C 0.2888(3) 0.26372(16) 0.25354(17) 0.1004(12) Uani 1 1 d GU . .
C61G C 0.3243(4) 0.2677(2) 0.2369(2) 0.1005(13) Uani 1 1 d GU . .
H61G H 0.3187 0.2665 0.2158 0.121 Uiso 1 1 calc R . .
C62G C 0.3680(3) 0.2736(2) 0.2510(3) 0.1007(13) Uani 1 1 d GU . .
H62G H 0.3923 0.2764 0.2396 0.121 Uiso 1 1 calc R . .
C63G C 0.3763(3) 0.2755(2) 0.2818(3) 0.1008(13) Uani 1 1 d GU . .
H63G H 0.4061 0.2795 0.2914 0.121 Uiso 1 1 calc R . .
C64G C 0.3408(3) 0.2715(2) 0.2985(2) 0.1007(13) Uani 1 1 d GU . .
H64G H 0.3464 0.2728 0.3195 0.121 Uiso 1 1 calc R . .
N11H N 0.2394(4) 0.3539(3) 0.3123(3) 0.1108(14) Uani 1 1 d GU . .
C12H C 0.2353(4) 0.3441(3) 0.2827(4) 0.1108(15) Uani 1 1 d GU . .
H12H H 0.2083 0.3332 0.2736 0.133 Uiso 1 1 calc R . .
C13H C 0.2706(6) 0.3503(3) 0.2662(2) 0.1108(15) Uani 1 1 d GU . .
H13H H 0.2677 0.3436 0.2460 0.133 Uiso 1 1 calc R . .
C14H C 0.3100(4) 0.3663(3) 0.2795(3) 0.1109(15) Uani 1 1 d GU . .
H14H H 0.3341 0.3706 0.2683 0.133 Uiso 1 1 calc R . .
C15H C 0.3141(4) 0.3761(3) 0.3092(4) 0.1108(14) Uani 1 1 d GU . .
H15H H 0.3410 0.3871 0.3182 0.133 Uiso 1 1 calc R . .
C16H C 0.2788(6) 0.3699(3) 0.3256(2) 0.1108(14) Uani 1 1 d GU . .
N21H N 0.2455(5) 0.3842(3) 0.3977(3) 0.1107(13) Uani 1 1 d GU . .
N22H N 0.2391(4) 0.3716(3) 0.3680(3) 0.1106(13) Uani 1 1 d GU . .
C23H C 0.2776(6) 0.3810(4) 0.3546(3) 0.1107(14) Uani 1 1 d GU . .
C24H C 0.3079(4) 0.3994(3) 0.3759(4) 0.1107(14) Uani 1 1 d GU . .
H24H H 0.3364 0.4087 0.3728 0.133 Uiso 1 1 calc R . .
C25H C 0.2880(5) 0.4013(3) 0.4025(3) 0.1107(14) Uani 1 1 d GU . .
H25H H 0.3009 0.4122 0.4204 0.133 Uiso 1 1 calc R . .
C26H C 0.2145(7) 0.3766(5) 0.4184(5) 0.1108(13) Uani 1 1 d U . .
H26O H 0.1829 0.3796 0.4086 0.133 Uiso 1 1 calc R . .
H26P H 0.2196 0.3929 0.4354 0.133 Uiso 1 1 calc R . .
N31H N 0.3993(5) 0.2244(3) 0.4891(3) 0.1101(14) Uani 1 1 d GU . .
C32H C 0.4439(6) 0.2275(3) 0.5026(2) 0.1101(15) Uani 1 1 d GU . .
H32H H 0.4507 0.2402 0.5205 0.132 Uiso 1 1 calc R . .
C33H C 0.4786(4) 0.2120(3) 0.4897(3) 0.1101(15) Uani 1 1 d GU . .
H33H H 0.5091 0.2141 0.4989 0.132 Uiso 1 1 calc R . .
C34H C 0.4687(5) 0.1933(3) 0.4635(3) 0.1102(15) Uani 1 1 d GU . .
H34H H 0.4925 0.1827 0.4547 0.132 Uiso 1 1 calc R . .
C35H C 0.4241(6) 0.1902(3) 0.4501(2) 0.1102(14) Uani 1 1 d GU . .
H35H H 0.4174 0.1775 0.4321 0.132 Uiso 1 1 calc R . .
C36H C 0.3894(4) 0.2058(3) 0.4629(3) 0.1102(14) Uani 1 1 d GU . .
N41H N 0.2689(4) 0.2157(3) 0.4541(3) 0.1106(13) Uani 1 1 d GU . .
N42H N 0.3133(6) 0.2225(3) 0.4687(3) 0.1104(13) Uani 1 1 d GU . .
C43H C 0.3444(4) 0.2041(4) 0.4535(4) 0.1104(14) Uani 1 1 d GU . .
C44H C 0.3192(6) 0.1859(3) 0.4295(3) 0.1105(14) Uani 1 1 d GU . .
H44H H 0.3315 0.1715 0.4157 0.133 Uiso 1 1 calc R . .
C45H C 0.2725(5) 0.1931(3) 0.4299(3) 0.1106(14) Uani 1 1 d GU . .
H45H H 0.2481 0.1843 0.4164 0.133 Uiso 1 1 calc R . .
C46H C 0.2329(7) 0.2341(5) 0.4607(5) 0.1108(13) Uani 1 1 d U . .
H46O H 0.2352 0.2359 0.4826 0.133 Uiso 1 1 calc R . .
H46P H 0.2050 0.2209 0.4538 0.133 Uiso 1 1 calc R . .
C51H C 0.2215(4) 0.3387(2) 0.4299(2) 0.1109(13) Uani 1 1 d GU . .
C52H C 0.2556(3) 0.3175(3) 0.4219(3) 0.1108(13) Uani 1 1 d GU . .
H52H H 0.2770 0.3266 0.4102 0.133 Uiso 1 1 calc R . .
C53H C 0.2584(3) 0.2832(3) 0.4309(3) 0.1109(13) Uani 1 1 d GU . .
H53H H 0.2817 0.2688 0.4254 0.133 Uiso 1 1 calc R . .
C54H C 0.2271(4) 0.2700(2) 0.4481(3) 0.1109(13) Uani 1 1 d GU . .
C55H C 0.1930(3) 0.29107(18) 0.45610(18) 0.1111(13) Uani 1 1 d GU . .
C56H C 0.1902(3) 0.32542(18) 0.44703(18) 0.1111(13) Uani 1 1 d GU . .
C61H C 0.1561(4) 0.3465(2) 0.4551(3) 0.1113(13) Uani 1 1 d GU . .
H61H H 0.1542 0.3700 0.4489 0.134 Uiso 1 1 calc R . .
C62H C 0.1248(3) 0.3333(3) 0.4722(3) 0.1115(14) Uani 1 1 d GU . .
H62H H 0.1015 0.3477 0.4777 0.134 Uiso 1 1 calc R . .
C63H C 0.1276(3) 0.2989(3) 0.4813(2) 0.1115(14) Uani 1 1 d GU . .
H63H H 0.1063 0.2899 0.4930 0.134 Uiso 1 1 calc R . .
C64H C 0.1617(4) 0.2778(2) 0.4732(2) 0.1113(13) Uani 1 1 d GU . .
H64H H 0.1637 0.2544 0.4794 0.134 Uiso 1 1 calc R . .
N11J N 0.2965(4) 0.2777(3) 0.5157(3) 0.0988(13) Uani 1 1 d GU . .
C12J C 0.2660(4) 0.2642(2) 0.5332(3) 0.0991(14) Uani 1 1 d GU . .
H12J H 0.2677 0.2405 0.5388 0.119 Uiso 1 1 calc R . .
C13J C 0.2329(4) 0.2853(3) 0.5426(3) 0.0993(14) Uani 1 1 d GU . .
H13J H 0.2121 0.2761 0.5546 0.119 Uiso 1 1 calc R . .
C14J C 0.2304(4) 0.3200(3) 0.5344(3) 0.0992(14) Uani 1 1 d GU . .
H14J H 0.2078 0.3344 0.5408 0.119 Uiso 1 1 calc R . .
C15J C 0.2609(5) 0.3335(2) 0.5169(3) 0.0988(13) Uani 1 1 d GU . .
H15J H 0.2591 0.3572 0.5113 0.119 Uiso 1 1 calc R . .
C16J C 0.2939(4) 0.3124(3) 0.5075(3) 0.0984(13) Uani 1 1 d GU . .
N21J N 0.3793(4) 0.3166(3) 0.4616(3) 0.0961(12) Uani 1 1 d GU . .
N22J N 0.3532(5) 0.2997(2) 0.4812(3) 0.0967(12) Uani 1 1 d GU . .
C23J C 0.3223(4) 0.3242(3) 0.4903(3) 0.0973(12) Uani 1 1 d GU . .
C24J C 0.3293(5) 0.3562(3) 0.4763(3) 0.0968(13) Uani 1 1 d GU . .
H24J H 0.3132 0.3770 0.4784 0.116 Uiso 1 1 calc R . .
C25J C 0.3646(5) 0.3515(3) 0.4585(3) 0.0963(13) Uani 1 1 d GU . .
H25J H 0.3762 0.3687 0.4467 0.116 Uiso 1 1 calc R . .
C26J C 0.4103(6) 0.3010(5) 0.4458(4) 0.0953(12) Uani 1 1 d U . .
H26Q H 0.4096 0.3132 0.4266 0.114 Uiso 1 1 calc R . .
H26R H 0.4001 0.2770 0.4413 0.114 Uiso 1 1 calc R . .
N31J N 0.6373(4) 0.4061(3) 0.5476(2) 0.0920(13) Uani 1 1 d GU . .
C32J C 0.6497(4) 0.4404(3) 0.5530(2) 0.0919(14) Uani 1 1 d GU . .
H32J H 0.6528 0.4554 0.5368 0.110 Uiso 1 1 calc R . .
C33J C 0.6577(4) 0.4526(2) 0.5820(3) 0.0919(14) Uani 1 1 d GU . .
H33J H 0.6661 0.4761 0.5856 0.110 Uiso 1 1 calc R . .
C34J C 0.6532(4) 0.4306(3) 0.6056(2) 0.0920(14) Uani 1 1 d GU . .
H34J H 0.6587 0.4390 0.6254 0.110 Uiso 1 1 calc R . .
C35J C 0.6408(4) 0.3963(3) 0.6002(3) 0.0921(13) Uani 1 1 d GU . .
H35J H 0.6378 0.3813 0.6163 0.111 Uiso 1 1 calc R . .
C36J C 0.6329(4) 0.3840(2) 0.5712(3) 0.0922(13) Uani 1 1 d GU . .
N41J N 0.6034(4) 0.3047(3) 0.5341(2) 0.0932(12) Uani 1 1 d GDU . .
N42J N 0.6172(4) 0.3398(3) 0.5347(3) 0.0928(12) Uani 1 1 d GU . .
C43J C 0.6218(4) 0.3513(2) 0.5646(3) 0.0927(12) Uani 1 1 d GU . .
C44J C 0.6108(5) 0.3233(3) 0.5825(2) 0.0930(12) Uani 1 1 d GU . .
H44J H 0.6110 0.3237 0.6034 0.112 Uiso 1 1 calc R . .
C45J C 0.5994(4) 0.2945(2) 0.5636(3) 0.0932(12) Uani 1 1 d GU . .
H45J H 0.5907 0.2722 0.5697 0.112 Uiso 1 1 calc R . .
C46J C 0.5948(6) 0.2874(4) 0.5057(4) 0.0936(12) Uani 1 1 d DU . .
H46Q H 0.5999 0.2623 0.5088 0.112 Uiso 1 1 calc R . .
H46R H 0.6167 0.2959 0.4928 0.112 Uiso 1 1 calc R . .
C51J C 0.4582(3) 0.2999(2) 0.4605(2) 0.0947(12) Uani 1 1 d GU . .
C52J C 0.4686(4) 0.3114(2) 0.4896(2) 0.0944(12) Uani 1 1 d GU . .
H52J H 0.4457 0.3215 0.4995 0.113 Uiso 1 1 calc R . .
C53J C 0.5125(4) 0.3081(2) 0.50425(19) 0.0940(12) Uani 1 1 d GU . .
H53J H 0.5196 0.3159 0.5241 0.113 Uiso 1 1 calc R . .
C54J C 0.5460(3) 0.2933(2) 0.48979(19) 0.0939(12) Uani 1 1 d GU . .
C55J C 0.5356(3) 0.28178(16) 0.46068(18) 0.0942(12) Uani 1 1 d GU . .
C56J C 0.4917(3) 0.28507(16) 0.44603(18) 0.0945(12) Uani 1 1 d GU . .
C61J C 0.4813(3) 0.2736(2) 0.41692(19) 0.0946(12) Uani 1 1 d GU . .
H61J H 0.4513 0.2758 0.4069 0.114 Uiso 1 1 calc R . .
C62J C 0.5148(4) 0.2588(2) 0.40246(19) 0.0946(13) Uani 1 1 d GU . .
H62J H 0.5077 0.2509 0.3826 0.114 Uiso 1 1 calc R . .
C63J C 0.5587(4) 0.2555(2) 0.4171(2) 0.0945(12) Uani 1 1 d GU . .
H63J H 0.5816 0.2454 0.4072 0.113 Uiso 1 1 calc R . .
C64J C 0.5691(3) 0.2670(2) 0.4462(2) 0.0944(12) Uani 1 1 d GU . .
H64J H 0.5991 0.2647 0.4562 0.113 Uiso 1 1 calc R . .
N11K N 0.5246(6) 0.0301(3) 0.1076(3) 0.1352(16) Uani 1 1 d GU . .
C12K C 0.4890(4) 0.0108(4) 0.0930(4) 0.1353(16) Uani 1 1 d GU . .
H12K H 0.4600 0.0116 0.0994 0.162 Uiso 1 1 calc R . .
C13K C 0.4959(5) -0.0097(3) 0.0689(3) 0.1354(16) Uani 1 1 d GU . .
H13K H 0.4717 -0.0229 0.0588 0.162 Uiso 1 1 calc R . .
C14K C 0.5384(6) -0.0109(3) 0.0594(3) 0.1353(16) Uani 1 1 d GU . .
H14K H 0.5431 -0.0249 0.0430 0.162 Uiso 1 1 calc R . .
C15K C 0.5740(4) 0.0084(4) 0.0741(4) 0.1353(16) Uani 1 1 d GU . .
H15K H 0.6030 0.0076 0.0676 0.162 Uiso 1 1 calc R . .
C16K C 0.5670(5) 0.0290(3) 0.0982(4) 0.1352(15) Uani 1 1 d GU . .
N21K N 0.6269(6) 0.0880(3) 0.1462(3) 0.1354(14) Uani 1 1 d GDU . .
N22K N 0.5881(5) 0.0679(4) 0.1356(4) 0.1353(15) Uani 1 1 d GU . .
C23K C 0.5975(6) 0.0495(3) 0.1101(4) 0.1352(15) Uani 1 1 d GU . .
C24K C 0.6422(6) 0.0580(4) 0.1050(3) 0.1353(15) Uani 1 1 d GU . .
H24K H 0.6572 0.0494 0.0894 0.162 Uiso 1 1 calc R . .
C25K C 0.6604(4) 0.0818(4) 0.1273(4) 0.1354(15) Uani 1 1 d GU . .
H25K H 0.6897 0.0919 0.1292 0.162 Uiso 1 1 calc R . .
C26K C 0.6319(8) 0.1120(3) 0.1715(4) 0.1357(14) Uani 1 1 d DU . .
H26S H 0.6645 0.1152 0.1786 0.163 Uiso 1 1 calc R . .
H26T H 0.6176 0.1017 0.1879 0.163 Uiso 1 1 calc R . .
N31K N 0.6335(7) 0.2848(3) 0.0581(3) 0.1371(15) Uani 1 1 d GU . .
C32K C 0.6643(4) 0.2990(3) 0.0411(4) 0.1371(16) Uani 1 1 d GU . .
H32K H 0.6952 0.3017 0.0494 0.165 Uiso 1 1 calc R . .
C33K C 0.6500(6) 0.3092(3) 0.0120(4) 0.1372(16) Uani 1 1 d GU . .
H33K H 0.6710 0.3189 0.0004 0.165 Uiso 1 1 calc R . .
C34K C 0.6048(7) 0.3053(3) 0.0000(3) 0.1372(16) Uani 1 1 d GU . .
H34K H 0.5950 0.3123 -0.0199 0.165 Uiso 1 1 calc R . .
C35K C 0.5740(4) 0.2912(3) 0.0170(4) 0.1372(16) Uani 1 1 d GU . .
H35K H 0.5431 0.2885 0.0087 0.165 Uiso 1 1 calc R . .
C36K C 0.5883(6) 0.2809(3) 0.0460(4) 0.1370(15) Uani 1 1 d GU . .
N41K N 0.5488(7) 0.2560(3) 0.1135(3) 0.1367(14) Uani 1 1 d GDU . .
N42K N 0.5807(4) 0.2649(3) 0.0942(5) 0.1368(15) Uani 1 1 d GU . .
C43K C 0.5569(7) 0.2693(3) 0.0652(4) 0.1369(15) Uani 1 1 d GU . .
C44K C 0.5102(6) 0.2631(4) 0.0665(4) 0.1369(15) Uani 1 1 d GU . .
H44K H 0.4865 0.2643 0.0503 0.164 Uiso 1 1 calc R . .
C45K C 0.5052(5) 0.2550(3) 0.0964(5) 0.1369(15) Uani 1 1 d GU . .
H45K H 0.4775 0.2497 0.1037 0.164 Uiso 1 1 calc R . .
C46K C 0.5560(8) 0.2502(4) 0.1455(4) 0.1364(14) Uani 1 1 d DU . .
H46S H 0.5271 0.2526 0.1537 0.164 Uiso 1 1 calc R . .
H46T H 0.5778 0.2673 0.1553 0.164 Uiso 1 1 calc R . .
C51K C 0.6101(4) 0.1475(2) 0.1633(3) 0.1357(14) Uani 1 1 d GDU . .
C52K C 0.5975(4) 0.1577(3) 0.1340(2) 0.1357(14) Uani 1 1 d GDU . .
H52K H 0.6009 0.1421 0.1183 0.163 Uiso 1 1 calc R . .
C53K C 0.5799(4) 0.1905(3) 0.1278(2) 0.1358(14) Uani 1 1 d GDU . .
H53K H 0.5714 0.1975 0.1077 0.163 Uiso 1 1 calc R . .
C54K C 0.5749(4) 0.2133(2) 0.1508(3) 0.1361(14) Uani 1 1 d GDU . .
C55K C 0.5875(3) 0.20311(18) 0.1801(2) 0.1360(14) Uani 1 1 d GDU . .
C56K C 0.6050(3) 0.17022(18) 0.1864(2) 0.1359(14) Uani 1 1 d GDU . .
C61K C 0.6176(4) 0.1601(2) 0.2157(2) 0.1359(15) Uani 1 1 d GDU . .
H61K H 0.6296 0.1376 0.2200 0.163 Uiso 1 1 calc R . .
C62K C 0.6126(4) 0.1828(3) 0.2387(2) 0.1360(15) Uani 1 1 d GDU . .
H62K H 0.6211 0.1758 0.2587 0.163 Uiso 1 1 calc R . .
C63K C 0.5950(4) 0.2157(3) 0.2324(3) 0.1360(15) Uani 1 1 d GDU . .
H63K H 0.5916 0.2312 0.2482 0.163 Uiso 1 1 calc R . .
C64K C 0.5824(4) 0.2258(2) 0.2031(3) 0.1359(15) Uani 1 1 d GDU . .
H64K H 0.5704 0.2483 0.1988 0.163 Uiso 1 1 calc R . .
N11L N 0.6710(5) 0.2549(5) 0.1411(3) 0.1427(16) Uani 1 1 d GU . .
C12L C 0.6838(5) 0.2213(4) 0.1494(3) 0.1428(16) Uani 1 1 d GU . .
H12L H 0.6839 0.2038 0.1348 0.171 Uiso 1 1 calc R . .
C13L C 0.6966(5) 0.2134(3) 0.1792(4) 0.1428(16) Uani 1 1 d GU . .
H13L H 0.7054 0.1905 0.1849 0.171 Uiso 1 1 calc R . .
C14L C 0.6965(5) 0.2390(5) 0.2007(3) 0.1429(16) Uani 1 1 d GU . .
H14L H 0.7053 0.2336 0.2210 0.171 Uiso 1 1 calc R . .
C15L C 0.6837(5) 0.2725(4) 0.1923(4) 0.1429(16) Uani 1 1 d GU . .
H15L H 0.6836 0.2900 0.2070 0.172 Uiso 1 1 calc R . .
C16L C 0.6709(5) 0.2805(3) 0.1625(4) 0.1429(15) Uani 1 1 d GU . .
N21L N 0.6395(5) 0.3550(4) 0.1218(3) 0.1432(15) Uani 1 1 d GU . .
N22L N 0.6501(5) 0.3194(4) 0.1260(4) 0.1431(15) Uani 1 1 d GU . .
C23L C 0.6622(6) 0.3136(4) 0.1569(4) 0.1430(15) Uani 1 1 d GU . .
C24L C 0.6591(6) 0.3455(5) 0.1718(3) 0.1431(15) Uani 1 1 d GU . .
H24L H 0.6653 0.3492 0.1927 0.172 Uiso 1 1 calc R . .
C25L C 0.6450(6) 0.3712(3) 0.1501(4) 0.1432(15) Uani 1 1 d GU . .
H25L H 0.6401 0.3949 0.1539 0.172 Uiso 1 1 calc R . .
C26L C 0.6223(8) 0.3701(6) 0.0936(5) 0.1433(14) Uani 1 1 d U . .
H26U H 0.6251 0.3956 0.0949 0.172 Uiso 1 1 calc R . .
H26V H 0.6404 0.3619 0.0783 0.172 Uiso 1 1 calc R . .
N31L N 0.3737(5) 0.3802(4) 0.1539(3) 0.1412(16) Uani 1 1 d GU . .
C32L C 0.3620(5) 0.3948(3) 0.1798(4) 0.1412(16) Uani 1 1 d GU . .
H32L H 0.3699 0.4181 0.1846 0.169 Uiso 1 1 calc R . .
C33L C 0.3387(6) 0.3754(4) 0.1985(3) 0.1412(16) Uani 1 1 d GU . .
H33L H 0.3307 0.3854 0.2162 0.169 Uiso 1 1 calc R . .
C34L C 0.3271(5) 0.3413(4) 0.1914(3) 0.1413(16) Uani 1 1 d GU . .
H34L H 0.3112 0.3280 0.2042 0.170 Uiso 1 1 calc R . .
C35L C 0.3388(6) 0.3267(3) 0.1655(4) 0.1412(16) Uani 1 1 d GU . .
H35L H 0.3309 0.3034 0.1607 0.169 Uiso 1 1 calc R . .
C36L C 0.3621(6) 0.3461(4) 0.1468(3) 0.1413(15) Uani 1 1 d GU . .
N41L N 0.4118(5) 0.3344(4) 0.0807(3) 0.1416(15) Uani 1 1 d GU . .
N42L N 0.3996(6) 0.3550(3) 0.1042(4) 0.1415(15) Uani 1 1 d GU . .
C43L C 0.3745(6) 0.3340(5) 0.1218(3) 0.1414(15) Uani 1 1 d GU . .
C44L C 0.3713(6) 0.3004(4) 0.1091(4) 0.1414(15) Uani 1 1 d GU . .
H44L H 0.3563 0.2811 0.1164 0.170 Uiso 1 1 calc R . .
C45L C 0.3943(6) 0.3006(4) 0.0837(4) 0.1415(15) Uani 1 1 d GU . .
H45L H 0.3975 0.2815 0.0710 0.170 Uiso 1 1 calc R . .
C46L C 0.4341(6) 0.3488(6) 0.0585(5) 0.1421(14) Uani 1 1 d DU . .
H46U H 0.4219 0.3723 0.0537 0.171 Uiso 1 1 calc R . .
H46V H 0.4278 0.3346 0.0403 0.171 Uiso 1 1 calc R . .
C51L C 0.5762(4) 0.3609(3) 0.0855(3) 0.1430(14) Uani 1 1 d GU . .
C52L C 0.5487(6) 0.3478(3) 0.1053(2) 0.1428(14) Uani 1 1 d GU . .
H52L H 0.5614 0.3422 0.1250 0.171 Uiso 1 1 calc R . .
C53L C 0.5027(6) 0.3429(3) 0.0962(3) 0.1426(14) Uani 1 1 d GU . .
H53L H 0.4839 0.3340 0.1097 0.171 Uiso 1 1 calc R . .
C54L C 0.4841(4) 0.3511(3) 0.0673(3) 0.1426(14) Uani 1 1 d GDU . .
C55L C 0.5115(3) 0.3642(2) 0.0475(2) 0.1431(14) Uani 1 1 d GU . .
C56L C 0.5576(3) 0.3691(2) 0.0566(2) 0.1433(14) Uani 1 1 d GU . .
C61L C 0.5850(4) 0.3822(3) 0.0368(3) 0.1435(15) Uani 1 1 d GU . .
H61L H 0.6165 0.3855 0.0431 0.172 Uiso 1 1 calc R . .
C62L C 0.5665(6) 0.3904(3) 0.0080(3) 0.1437(15) Uani 1 1 d GU . .
H62L H 0.5852 0.3993 -0.0056 0.172 Uiso 1 1 calc R . .
C63L C 0.5204(6) 0.3855(3) -0.0011(2) 0.1436(15) Uani 1 1 d GU . .
H63L H 0.5077 0.3911 -0.0209 0.172 Uiso 1 1 calc R . .
C64L C 0.4930(4) 0.3724(3) 0.0186(3) 0.1434(15) Uani 1 1 d GU . .
H64L H 0.4615 0.3691 0.0124 0.172 Uiso 1 1 calc R . .
N11M N 0.4354(6) 0.4271(3) 0.0923(3) 0.1202(15) Uani 1 1 d GU . .
C12M C 0.4134(4) 0.4378(3) 0.0649(4) 0.1206(15) Uani 1 1 d GU . .
H12M H 0.3819 0.4337 0.0598 0.145 Uiso 1 1 calc R . .
C13M C 0.4376(6) 0.4544(3) 0.0449(2) 0.1207(15) Uani 1 1 d GU . .
H13M H 0.4225 0.4617 0.0262 0.145 Uiso 1 1 calc R . .
C14M C 0.4838(5) 0.4604(3) 0.0524(3) 0.1206(15) Uani 1 1 d GU . .
H14M H 0.5003 0.4718 0.0388 0.145 Uiso 1 1 calc R . .
C15M C 0.5058(4) 0.4497(4) 0.0798(4) 0.1202(15) Uani 1 1 d GU . .
H15M H 0.5373 0.4538 0.0849 0.144 Uiso 1 1 calc R . .
C16M C 0.4816(6) 0.4330(3) 0.0998(2) 0.1198(14) Uani 1 1 d GU . .
N21M N 0.5047(6) 0.3906(3) 0.1688(3) 0.1179(13) Uani 1 1 d GDU . .
N22M N 0.4766(4) 0.4013(3) 0.1426(3) 0.1183(14) Uani 1 1 d GU . .
C23M C 0.5030(6) 0.4221(4) 0.1258(3) 0.1189(14) Uani 1 1 d GU . .
C24M C 0.5475(5) 0.4243(3) 0.1415(4) 0.1185(14) Uani 1 1 d GU . .
H24M H 0.5722 0.4366 0.1354 0.142 Uiso 1 1 calc R . .
C25M C 0.5486(5) 0.4048(4) 0.1681(3) 0.1181(14) Uani 1 1 d GU . .
H25M H 0.5741 0.4018 0.1828 0.142 Uiso 1 1 calc R . .
C26M C 0.4872(8) 0.3692(5) 0.1907(4) 0.1173(13) Uani 1 1 d DU . .
H261 H 0.5114 0.3538 0.2004 0.141 Uiso 1 1 calc R . .
H262 H 0.4621 0.3547 0.1810 0.141 Uiso 1 1 calc R . .
N31M N 0.5062(6) 0.5649(3) 0.2933(3) 0.1167(15) Uani 1 1 d GU . .
C32M C 0.5383(4) 0.5905(4) 0.3015(3) 0.1168(15) Uani 1 1 d GU . .
H32M H 0.5663 0.5847 0.3130 0.140 Uiso 1 1 calc R . .
C33M C 0.5294(5) 0.6245(3) 0.2926(3) 0.1169(15) Uani 1 1 d GU . .
H33M H 0.5514 0.6419 0.2982 0.140 Uiso 1 1 calc R . .
C34M C 0.4885(6) 0.6329(3) 0.2756(3) 0.1168(15) Uani 1 1 d GU . .
H34M H 0.4825 0.6562 0.2696 0.140 Uiso 1 1 calc R . .
C35M C 0.4564(4) 0.6073(4) 0.2675(3) 0.1167(15) Uani 1 1 d GU . .
H35M H 0.4284 0.6131 0.2559 0.140 Uiso 1 1 calc R . .
C36M C 0.4652(5) 0.5733(3) 0.2764(3) 0.1166(14) Uani 1 1 d GU . .
N41M N 0.4098(6) 0.4904(3) 0.2748(3) 0.1162(13) Uani 1 1 d GDU . .
N42M N 0.4471(4) 0.5127(4) 0.2834(3) 0.1162(14) Uani 1 1 d GU . .
C43M C 0.4361(5) 0.5458(3) 0.2709(4) 0.1164(14) Uani 1 1 d GU . .
C44M C 0.3920(5) 0.5439(3) 0.2546(3) 0.1164(14) Uani 1 1 d GU . .
H44M H 0.3762 0.5623 0.2439 0.140 Uiso 1 1 calc R . .
C45M C 0.3757(4) 0.5097(4) 0.2570(3) 0.1164(14) Uani 1 1 d GU . .
H45M H 0.3470 0.5012 0.2483 0.140 Uiso 1 1 calc R . .
C46M C 0.4122(7) 0.4541(4) 0.2793(4) 0.1162(13) Uani 1 1 d DU . .
H461 H 0.3810 0.4449 0.2783 0.139 Uiso 1 1 calc R . .
H462 H 0.4279 0.4495 0.2995 0.139 Uiso 1 1 calc R . .
C51M C 0.4697(4) 0.3936(3) 0.2145(2) 0.1168(13) Uani 1 1 d GU . .
C52M C 0.4606(4) 0.4284(3) 0.2088(2) 0.1167(13) Uani 1 1 d GU . .
H52M H 0.4656 0.4383 0.1904 0.140 Uiso 1 1 calc R . .
C53M C 0.4440(4) 0.4488(2) 0.2301(3) 0.1165(13) Uani 1 1 d GU . .
H53M H 0.4377 0.4726 0.2263 0.140 Uiso 1 1 calc R . .
C54M C 0.4365(4) 0.4343(2) 0.2571(3) 0.1164(13) Uani 1 1 d GDU . .
C55M C 0.4457(3) 0.3995(2) 0.26271(19) 0.1165(13) Uani 1 1 d GU . .
C56M C 0.4623(3) 0.3792(2) 0.24140(19) 0.1166(13) Uani 1 1 d GU . .
C61M C 0.4715(4) 0.3444(2) 0.2470(3) 0.1166(13) Uani 1 1 d GU . .
H61M H 0.4828 0.3305 0.2325 0.140 Uiso 1 1 calc R . .
C62M C 0.4640(4) 0.3300(2) 0.2740(3) 0.1167(14) Uani 1 1 d GU . .
H62M H 0.4703 0.3062 0.2778 0.140 Uiso 1 1 calc R . .
C63M C 0.4474(4) 0.3503(3) 0.2953(2) 0.1167(14) Uani 1 1 d GU . .
H63M H 0.4424 0.3404 0.3137 0.140 Uiso 1 1 calc R . .
C64M C 0.4383(4) 0.3851(3) 0.2896(2) 0.1166(13) Uani 1 1 d GU . .
H64M H 0.4269 0.3990 0.3042 0.140 Uiso 1 1 calc R . .
N11N N 0.8124(4) 0.4221(3) 0.3097(3) 0.0923(13) Uani 1 1 d GU . .
C12N C 0.8136(4) 0.4179(2) 0.2794(3) 0.0923(14) Uani 1 1 d GU . .
H12N H 0.8237 0.3966 0.2721 0.111 Uiso 1 1 calc R . .
C13N C 0.8002(4) 0.4448(3) 0.2599(2) 0.0923(14) Uani 1 1 d GU . .
H13N H 0.8011 0.4419 0.2392 0.111 Uiso 1 1 calc R . .
C14N C 0.7856(4) 0.4759(3) 0.2706(3) 0.0923(14) Uani 1 1 d GU . .
H14N H 0.7764 0.4942 0.2572 0.111 Uiso 1 1 calc R . .
C15N C 0.7843(4) 0.4801(3) 0.3008(3) 0.0924(13) Uani 1 1 d GU . .
H15N H 0.7743 0.5014 0.3081 0.111 Uiso 1 1 calc R . .
C16N C 0.7978(4) 0.4533(3) 0.3204(2) 0.0923(13) Uani 1 1 d GU . .
N21N N 0.8146(4) 0.4399(3) 0.3992(2) 0.0923(12) Uani 1 1 d GDU . .
N22N N 0.8133(4) 0.4285(2) 0.3694(3) 0.0922(12) Uani 1 1 d GU . .
C23N C 0.7985(4) 0.4566(4) 0.3503(2) 0.0923(12) Uani 1 1 d GU . .
C24N C 0.7907(4) 0.4853(3) 0.3684(3) 0.0924(13) Uani 1 1 d GU . .
H24N H 0.7806 0.5076 0.3615 0.111 Uiso 1 1 calc R . .
C25N C 0.8007(4) 0.4750(3) 0.3986(3) 0.0924(12) Uani 1 1 d GU . .
H25N H 0.7984 0.4892 0.4154 0.111 Uiso 1 1 calc R . .
C26N C 0.8257(6) 0.4166(4) 0.4230(4) 0.0922(12) Uani 1 1 d DU . .
H263 H 0.8360 0.4302 0.4412 0.111 Uiso 1 1 calc R . .
H264 H 0.8516 0.4023 0.4188 0.111 Uiso 1 1 calc R . .
N31N N 0.5637(3) 0.3986(3) 0.4966(3) 0.0908(13) Uani 1 1 d GU . .
C32N C 0.5379(4) 0.4125(3) 0.5170(2) 0.0908(14) Uani 1 1 d GU . .
H32N H 0.5520 0.4191 0.5362 0.109 Uiso 1 1 calc R . .
C33N C 0.4914(4) 0.4167(3) 0.5094(3) 0.0909(14) Uani 1 1 d GU . .
H33N H 0.4738 0.4262 0.5233 0.109 Uiso 1 1 calc R . .
C34N C 0.4708(3) 0.4070(3) 0.4813(3) 0.0909(14) Uani 1 1 d GU . .
H34N H 0.4390 0.4099 0.4761 0.109 Uiso 1 1 calc R . .
C35N C 0.4966(5) 0.3931(3) 0.4609(2) 0.0909(13) Uani 1 1 d GU . .
H35N H 0.4824 0.3865 0.4417 0.109 Uiso 1 1 calc R . .
C36N C 0.5430(4) 0.3889(3) 0.4686(3) 0.0908(13) Uani 1 1 d GU . .
N41N N 0.6344(3) 0.3462(3) 0.4434(3) 0.0907(12) Uani 1 1 d GDU . .
N42N N 0.6122(5) 0.3648(3) 0.4642(2) 0.0907(12) Uani 1 1 d GU . .
C43N C 0.5674(4) 0.3722(3) 0.4506(3) 0.0907(12) Uani 1 1 d GU . .
C44N C 0.5620(4) 0.3581(3) 0.4214(3) 0.0907(13) Uani 1 1 d GU . .
H44N H 0.5354 0.3592 0.4074 0.109 Uiso 1 1 calc R . .
C45N C 0.6035(5) 0.3420(3) 0.4170(2) 0.0907(12) Uani 1 1 d GU . .
H45N H 0.6094 0.3305 0.3995 0.109 Uiso 1 1 calc R . .
C46N C 0.6773(5) 0.3285(4) 0.4514(4) 0.0909(12) Uani 1 1 d DU . .
H463 H 0.6762 0.3055 0.4418 0.109 Uiso 1 1 calc R . .
H464 H 0.6831 0.3252 0.4732 0.109 Uiso 1 1 calc R . .
C51N C 0.7880(3) 0.3925(2) 0.4297(2) 0.0917(12) Uani 1 1 d GDU . .
C52N C 0.7439(4) 0.4016(2) 0.4185(2) 0.0916(12) Uani 1 1 d GU . .
H52N H 0.7383 0.4221 0.4071 0.110 Uiso 1 1 calc R . .
C53N C 0.7079(3) 0.3808(3) 0.4240(2) 0.0914(12) Uani 1 1 d GU . .
H53N H 0.6777 0.3871 0.4164 0.110 Uiso 1 1 calc R . .
C54N C 0.7160(2) 0.3509(3) 0.4408(2) 0.0913(12) Uani 1 1 d GDU . .
C55N C 0.7601(3) 0.34168(18) 0.45201(16) 0.0915(12) Uani 1 1 d GU . .
C56N C 0.7961(3) 0.36248(18) 0.44649(16) 0.0916(12) Uani 1 1 d GU . .
C61N C 0.8403(2) 0.3533(3) 0.4577(2) 0.0917(12) Uani 1 1 d GU . .
H61N H 0.8649 0.3675 0.4539 0.110 Uiso 1 1 calc R . .
C62N C 0.8484(3) 0.3233(3) 0.4745(2) 0.0918(13) Uani 1 1 d GU . .
H62N H 0.8786 0.3170 0.4821 0.110 Uiso 1 1 calc R . .
C63N C 0.8124(4) 0.3025(2) 0.4800(2) 0.0917(13) Uani 1 1 d GU . .
H63N H 0.8180 0.2820 0.4914 0.110 Uiso 1 1 calc R . .
C64N C 0.7683(4) 0.3117(2) 0.4687(2) 0.0916(12) Uani 1 1 d GU . .
H64N H 0.7437 0.2975 0.4725 0.110 Uiso 1 1 calc R . .
N11P N 0.6977(3) 0.3809(3) 0.5088(2) 0.0832(13) Uani 1 1 d GU . .
C12P C 0.7178(4) 0.3523(3) 0.5237(2) 0.0832(13) Uani 1 1 d GU . .
H12P H 0.6994 0.3341 0.5295 0.100 Uiso 1 1 calc R . .
C13P C 0.7647(4) 0.3504(3) 0.5303(2) 0.0832(14) Uani 1 1 d GU . .
H13P H 0.7784 0.3308 0.5405 0.100 Uiso 1 1 calc R . .
C14P C 0.7915(3) 0.3770(3) 0.5219(3) 0.0833(13) Uani 1 1 d GU . .
H14P H 0.8236 0.3757 0.5263 0.100 Uiso 1 1 calc R . .
C15P C 0.7715(4) 0.4057(3) 0.5069(3) 0.0832(13) Uani 1 1 d GU . .
H15P H 0.7898 0.4239 0.5012 0.100 Uiso 1 1 calc R . .
C16P C 0.7246(4) 0.4076(2) 0.5004(2) 0.0833(12) Uani 1 1 d GU . .
N21P N 0.6446(3) 0.4718(3) 0.4709(2) 0.0839(12) Uani 1 1 d GU . .
N22P N 0.6576(4) 0.4399(3) 0.4850(2) 0.0836(12) Uani 1 1 d GU . .
C23P C 0.7052(4) 0.4363(3) 0.4858(3) 0.0836(12) Uani 1 1 d GU . .
C24P C 0.7216(3) 0.4660(3) 0.4722(3) 0.0837(12) Uani 1 1 d GU . .
H24P H 0.7522 0.4703 0.4697 0.100 Uiso 1 1 calc R . .
C25P C 0.6841(5) 0.4879(2) 0.4630(2) 0.0839(12) Uani 1 1 d GU . .
H25P H 0.6852 0.5096 0.4533 0.101 Uiso 1 1 calc R . .
C26P C 0.5987(6) 0.4817(5) 0.4660(4) 0.0841(11) Uani 1 1 d U . .
H265 H 0.5969 0.5070 0.4689 0.101 Uiso 1 1 calc R . .
H266 H 0.5828 0.4705 0.4813 0.101 Uiso 1 1 calc R . .
N31P N 0.5423(4) 0.5035(3) 0.2656(2) 0.0858(13) Uani 1 1 d GU . .
C32P C 0.5440(4) 0.5270(2) 0.2426(3) 0.0859(13) Uani 1 1 d GU . .
H32P H 0.5358 0.5504 0.2450 0.103 Uiso 1 1 calc R . .
C33P C 0.5578(4) 0.5161(3) 0.2161(2) 0.0860(13) Uani 1 1 d GU . .
H33P H 0.5590 0.5322 0.2004 0.103 Uiso 1 1 calc R . .
C34P C 0.5699(4) 0.4818(3) 0.2126(2) 0.0859(13) Uani 1 1 d GU . .
H34P H 0.5793 0.4744 0.1944 0.103 Uiso 1 1 calc R . .
C35P C 0.5682(4) 0.4583(2) 0.2356(3) 0.0857(13) Uani 1 1 d GU . .
H35P H 0.5765 0.4349 0.2331 0.103 Uiso 1 1 calc R . .
C36P C 0.5544(4) 0.4692(3) 0.2621(2) 0.0856(12) Uani 1 1 d GU . .
N41P N 0.5262(4) 0.4353(3) 0.3292(2) 0.0850(12) Uani 1 1 d GU . .
N42P N 0.5294(4) 0.4619(2) 0.3080(3) 0.0852(12) Uani 1 1 d GU . .
C43P C 0.5510(5) 0.4478(3) 0.2847(2) 0.0854(12) Uani 1 1 d GU . .
C44P C 0.5611(4) 0.4126(3) 0.2915(3) 0.0852(12) Uani 1 1 d GU . .
H44P H 0.5755 0.3969 0.2797 0.102 Uiso 1 1 calc R . .
C45P C 0.5457(4) 0.4049(2) 0.3190(3) 0.0851(12) Uani 1 1 d GU . .
H45P H 0.5481 0.3831 0.3288 0.102 Uiso 1 1 calc R . .
C46P C 0.5005(6) 0.4372(5) 0.3537(4) 0.0848(11) Uani 1 1 d U . .
H465 H 0.4867 0.4142 0.3558 0.102 Uiso 1 1 calc R . .
H466 H 0.4754 0.4538 0.3483 0.102 Uiso 1 1 calc R . .
C51P C 0.5732(3) 0.4725(2) 0.4350(2) 0.0843(11) Uani 1 1 d GU . .
C52P C 0.5959(3) 0.4598(2) 0.4125(2) 0.0843(11) Uani 1 1 d GU . .
H52P H 0.6281 0.4598 0.4149 0.101 Uiso 1 1 calc R . .
C53P C 0.5714(4) 0.4472(2) 0.3864(2) 0.0844(11) Uani 1 1 d GU . .
H53P H 0.5869 0.4385 0.3710 0.101 Uiso 1 1 calc R . .
C54P C 0.5243(3) 0.4473(2) 0.38295(16) 0.0846(11) Uani 1 1 d GU . .
C55P C 0.5017(3) 0.46003(15) 0.40548(15) 0.0845(11) Uani 1 1 d GU . .
C56P C 0.5261(3) 0.47264(15) 0.43150(15) 0.0844(11) Uani 1 1 d GU . .
C61P C 0.5035(4) 0.4853(2) 0.45403(16) 0.0846(12) Uani 1 1 d GU . .
H61P H 0.5202 0.4940 0.4718 0.101 Uiso 1 1 calc R . .
C62P C 0.4564(4) 0.4854(2) 0.4505(2) 0.0846(12) Uani 1 1 d GU . .
H62P H 0.4409 0.4941 0.4659 0.102 Uiso 1 1 calc R . .
C63P C 0.4319(3) 0.4728(2) 0.4245(2) 0.0847(12) Uani 1 1 d GU . .
H63P H 0.3997 0.4729 0.4221 0.102 Uiso 1 1 calc R . .
C64P C 0.4546(3) 0.4601(2) 0.4020(2) 0.0846(12) Uani 1 1 d GU . .
H64P H 0.4379 0.4515 0.3842 0.102 Uiso 1 1 calc R . .
N11Q N 0.8456(5) 0.3470(2) 0.3708(2) 0.0945(14) Uani 1 1 d GU . .
C12Q C 0.8887(4) 0.3395(3) 0.3853(3) 0.0946(14) Uani 1 1 d GU . .
H12Q H 0.9139 0.3531 0.3815 0.114 Uiso 1 1 calc R . .
C13Q C 0.8949(4) 0.3122(3) 0.4053(3) 0.0946(14) Uani 1 1 d GU . .
H13Q H 0.9243 0.3070 0.4151 0.114 Uiso 1 1 calc R . .
C14Q C 0.8580(5) 0.2923(3) 0.4108(2) 0.0946(14) Uani 1 1 d GU . .
H14Q H 0.8622 0.2737 0.4244 0.114 Uiso 1 1 calc R . .
C15Q C 0.8149(4) 0.2999(3) 0.3963(3) 0.0946(14) Uani 1 1 d GU . .
H15Q H 0.7897 0.2863 0.4001 0.113 Uiso 1 1 calc R . .
C16Q C 0.8087(4) 0.3272(3) 0.3763(3) 0.0946(13) Uani 1 1 d GU . .
N21Q N 0.7259(5) 0.3596(3) 0.3195(2) 0.0950(12) Uani 1 1 d GU . .
N22Q N 0.7704(4) 0.3581(3) 0.3354(3) 0.0947(12) Uani 1 1 d GU . .
C23Q C 0.7695(4) 0.3354(3) 0.3598(3) 0.0946(13) Uani 1 1 d GU . .
C24Q C 0.7246(5) 0.3229(3) 0.3591(3) 0.0947(13) Uani 1 1 d GU . .
H24Q H 0.7143 0.3072 0.3728 0.114 Uiso 1 1 calc R . .
C25Q C 0.6976(3) 0.3378(3) 0.3341(3) 0.0948(13) Uani 1 1 d GU . .
H25Q H 0.6662 0.3339 0.3283 0.114 Uiso 1 1 calc R . .
C26Q C 0.7145(7) 0.3766(4) 0.2925(4) 0.0954(12) Uani 1 1 d DU . .
H267 H 0.6920 0.3624 0.2798 0.114 Uiso 1 1 calc R . .
H268 H 0.7419 0.3783 0.2825 0.114 Uiso 1 1 calc R . .
N31Q N 0.5099(5) 0.5247(3) 0.3473(2) 0.0943(13) Uani 1 1 d GU . .
C32Q C 0.4656(4) 0.5253(3) 0.3537(3) 0.0943(14) Uani 1 1 d GU . .
H32Q H 0.4417 0.5167 0.3396 0.113 Uiso 1 1 calc R . .
C33Q C 0.4562(4) 0.5384(3) 0.3806(3) 0.0943(14) Uani 1 1 d GU . .
H33Q H 0.4259 0.5388 0.3850 0.113 Uiso 1 1 calc R . .
C34Q C 0.4912(5) 0.5510(3) 0.4012(2) 0.0944(14) Uani 1 1 d GU . .
H34Q H 0.4848 0.5600 0.4197 0.113 Uiso 1 1 calc R . .
C35Q C 0.5355(4) 0.5504(3) 0.3948(3) 0.0944(13) Uani 1 1 d GU . .
H35Q H 0.5594 0.5590 0.4089 0.113 Uiso 1 1 calc R . .
C36Q C 0.5449(3) 0.5373(3) 0.3679(3) 0.0944(13) Uani 1 1 d GU . .
N41Q N 0.6394(5) 0.5299(3) 0.3271(3) 0.0951(12) Uani 1 1 d GU . .
N42Q N 0.5929(4) 0.5268(3) 0.3306(3) 0.0949(12) Uani 1 1 d GU . .
C43Q C 0.5885(4) 0.5352(3) 0.3605(3) 0.0947(12) Uani 1 1 d GU . .
C44Q C 0.6322(5) 0.5435(3) 0.3754(2) 0.0949(13) Uani 1 1 d GU . .
H44Q H 0.6392 0.5500 0.3957 0.114 Uiso 1 1 calc R . .
C45Q C 0.6637(3) 0.5402(3) 0.3547(3) 0.0950(13) Uani 1 1 d GU . .
H45Q H 0.6954 0.5441 0.3587 0.114 Uiso 1 1 calc R . .
C46Q C 0.6560(7) 0.5213(4) 0.2996(4) 0.0954(12) Uani 1 1 d DU . .
H467 H 0.6822 0.5361 0.2970 0.114 Uiso 1 1 calc R . .
H468 H 0.6319 0.5255 0.2827 0.114 Uiso 1 1 calc R . .
C51Q C 0.6945(3) 0.41365(19) 0.2950(2) 0.0955(12) Uani 1 1 d GDU . .
C52Q C 0.6879(4) 0.4270(3) 0.32249(19) 0.0954(12) Uani 1 1 d GU . .
H52Q H 0.6916 0.4126 0.3396 0.114 Uiso 1 1 calc R . .
C53Q C 0.6758(4) 0.4615(3) 0.32495(19) 0.0953(12) Uani 1 1 d GU . .
H53Q H 0.6712 0.4707 0.3437 0.114 Uiso 1 1 calc R . .
C54Q C 0.6703(3) 0.4826(2) 0.3000(2) 0.0955(12) Uani 1 1 d GDU . .
C55Q C 0.6770(2) 0.46922(17) 0.27249(19) 0.0956(12) Uani 1 1 d GU . .
C56Q C 0.6891(2) 0.43474(17) 0.27003(19) 0.0956(12) Uani 1 1 d GU . .
C61Q C 0.6958(3) 0.4213(2) 0.2426(2) 0.0957(12) Uani 1 1 d GU . .
H61Q H 0.7041 0.3978 0.2409 0.115 Uiso 1 1 calc R . .
C62Q C 0.6904(4) 0.4424(3) 0.21757(19) 0.0958(13) Uani 1 1 d GU . .
H62Q H 0.6949 0.4333 0.1988 0.115 Uiso 1 1 calc R . .
C63Q C 0.6783(4) 0.4769(3) 0.22003(19) 0.0959(13) Uani 1 1 d GU . .
H63Q H 0.6745 0.4913 0.2029 0.115 Uiso 1 1 calc R . .
C64Q C 0.6716(3) 0.4903(2) 0.2475(2) 0.0958(12) Uani 1 1 d GU . .
H64Q H 0.6633 0.5139 0.2492 0.115 Uiso 1 1 calc R . .
Cl1A Cl 0.0751(2) 0.86095(16) 0.12457(15) 0.1275(18) Uiso 1 1 d DU . .
O2A O 0.0924(4) 0.8896(3) 0.1437(3) 0.126(2) Uiso 1 1 d DU . .
O3A O 0.0797(4) 0.8695(3) 0.0943(3) 0.128(2) Uiso 1 1 d DU . .
O4A O 0.0295(4) 0.8538(3) 0.1285(3) 0.128(2) Uiso 1 1 d DU . .
O5A O 0.1024(4) 0.8304(3) 0.1327(3) 0.128(2) Uiso 1 1 d DU . .
Cl1B Cl 0.1606(2) 0.99064(14) 0.16329(13) 0.1040(15) Uiso 1 1 d DU . .
O2B O 0.1217(4) 0.9678(3) 0.1561(3) 0.1048(18) Uiso 1 1 d DU . .
O3B O 0.1902(4) 0.9772(3) 0.1883(2) 0.1047(18) Uiso 1 1 d DU . .
O4B O 0.1455(4) 1.0247(3) 0.1703(3) 0.1037(18) Uiso 1 1 d DU . .
O5B O 0.1843(4) 0.9922(3) 0.1375(2) 0.1049(18) Uiso 1 1 d DU . .
Cl1C Cl 0.9879(4) 0.3970(3) 0.0067(2) 0.231(3) Uiso 1 1 d DU . .
O2C O 1.0026(6) 0.3692(4) 0.0266(4) 0.232(3) Uiso 1 1 d DU . .
O3C O 0.9565(6) 0.4186(4) 0.0200(4) 0.231(3) Uiso 1 1 d DU . .
O4C O 1.0265(6) 0.4180(4) 0.0018(4) 0.232(3) Uiso 1 1 d DU . .
O5C O 0.9671(6) 0.3833(5) -0.0211(4) 0.232(3) Uiso 1 1 d DU . .
Cl1D Cl 0.9813(5) 0.3861(4) 0.4408(3) 0.158(4) Uiso 0.50 1 d PDU . .
O2D O 1.0193(7) 0.4086(6) 0.4424(6) 0.159(4) Uiso 0.50 1 d PDU . .
O3D O 0.9406(7) 0.4019(6) 0.4337(6) 0.158(4) Uiso 0.50 1 d PDU . .
O4D O 0.9877(9) 0.3605(6) 0.4190(5) 0.158(4) Uiso 0.50 1 d PDU . .
O5D O 0.9841(9) 0.3693(6) 0.4690(4) 0.159(4) Uiso 0.50 1 d PDU . .
Cl1E Cl 0.7561(4) 0.2834(3) 0.1162(3) 0.135(4) Uiso 0.50 1 d PDU . .
O2E O 0.7190(7) 0.2761(6) 0.0942(5) 0.134(4) Uiso 0.50 1 d PDU . .
O3E O 0.7704(8) 0.3196(4) 0.1118(5) 0.136(4) Uiso 0.50 1 d PDU . .
O4E O 0.7948(7) 0.2624(5) 0.1100(5) 0.136(4) Uiso 0.50 1 d PDU . .
O5E O 0.7484(8) 0.2788(6) 0.1447(4) 0.136(4) Uiso 0.50 1 d PDU . .
Cl1F Cl 0.9157(3) 0.2248(2) 0.4941(2) 0.210(3) Uiso 1 1 d DU . .
O2F O 0.8891(6) 0.2415(4) 0.4701(4) 0.210(3) Uiso 1 1 d DU . .
O3F O 0.9083(6) 0.1875(4) 0.4924(4) 0.211(3) Uiso 1 1 d DU . .
O4F O 0.9052(6) 0.2378(4) 0.5211(3) 0.210(3) Uiso 1 1 d DU . .
O5F O 0.9634(5) 0.2284(4) 0.4918(4) 0.211(3) Uiso 1 1 d DU . .
Cl1G Cl 0.2175(3) 0.2452(2) 0.03577(19) 0.173(2) Uiso 1 1 d DU . .
O2G O 0.1976(5) 0.2342(4) 0.0077(3) 0.173(2) Uiso 1 1 d DU . .
O3G O 0.2104(5) 0.2224(4) 0.0590(3) 0.174(2) Uiso 1 1 d DU . .
O4G O 0.2657(4) 0.2508(4) 0.0364(3) 0.174(2) Uiso 1 1 d DU . .
O5G O 0.1989(5) 0.2801(3) 0.0415(3) 0.174(2) Uiso 1 1 d DU . .
Cl1H Cl 0.0497(4) 0.3877(3) 0.2711(3) 0.119(3) Uiso 0.50 1 d PDU . .
O2H O 0.0521(8) 0.3583(5) 0.2909(4) 0.119(3) Uiso 0.50 1 d PDU . .
O3H O 0.0695(7) 0.3813(5) 0.2450(4) 0.119(3) Uiso 0.50 1 d PDU . .
O4H O 0.0694(7) 0.4172(5) 0.2876(5) 0.118(3) Uiso 0.50 1 d PDU . .
O5H O 0.0008(6) 0.3947(5) 0.2613(5) 0.118(3) Uiso 0.50 1 d PDU . .
Cl1J Cl 0.2778(3) 0.4519(2) 0.2248(2) 0.205(3) Uiso 1 1 d DU . .
O2J O 0.2430(5) 0.4280(4) 0.2219(4) 0.206(3) Uiso 1 1 d DU . .
O3J O 0.3162(5) 0.4397(4) 0.2435(4) 0.205(3) Uiso 1 1 d DU . .
O4J O 0.2645(6) 0.4851(4) 0.2337(4) 0.204(3) Uiso 1 1 d DU . .
O5J O 0.2913(6) 0.4564(4) 0.1952(3) 0.206(3) Uiso 1 1 d DU . .
Cl1K Cl 0.1226(3) 0.45240(18) 0.40898(17) 0.150(2) Uiso 1 1 d DU . .
O2K O 0.1251(5) 0.4897(3) 0.4143(3) 0.150(2) Uiso 1 1 d DU . .
O3K O 0.1286(5) 0.4346(3) 0.4367(3) 0.150(2) Uiso 1 1 d DU . .
O4K O 0.1573(4) 0.4433(3) 0.3910(3) 0.150(2) Uiso 1 1 d DU . .
O5K O 0.0780(4) 0.4447(3) 0.3924(3) 0.151(2) Uiso 1 1 d DU . .
Cl1L Cl 0.8352(4) 0.2651(3) 0.1956(3) 0.137(4) Uiso 0.50 1 d PDU . .
O2L O 0.7961(7) 0.2802(6) 0.2056(5) 0.137(4) Uiso 0.50 1 d PDU . .
O3L O 0.8662(7) 0.2549(6) 0.2208(4) 0.137(4) Uiso 0.50 1 d PDU . .
O4L O 0.8548(8) 0.2875(5) 0.1774(5) 0.137(4) Uiso 0.50 1 d PDU . .
O5L O 0.8211(8) 0.2339(5) 0.1796(5) 0.137(4) Uiso 0.50 1 d PDU . .
Cl1M Cl 0.7307(3) 0.07514(19) 0.20949(18) 0.161(2) Uiso 1 1 d DU . .
O2M O 0.7620(5) 0.0629(4) 0.2338(3) 0.162(2) Uiso 1 1 d DU . .
O3M O 0.7312(5) 0.1114(3) 0.2073(3) 0.161(2) Uiso 1 1 d DU . .
O4M O 0.6868(4) 0.0620(4) 0.2133(3) 0.162(2) Uiso 1 1 d DU . .
O5M O 0.7420(5) 0.0607(4) 0.1819(3) 0.161(2) Uiso 1 1 d DU . .
Cl1N Cl 0.6439(3) 0.11557(19) 0.30726(17) 0.154(2) Uiso 1 1 d DU . .
O2N O 0.6696(5) 0.1425(3) 0.3228(3) 0.155(2) Uiso 1 1 d DU . .
O3N O 0.6519(5) 0.0837(3) 0.3225(3) 0.154(2) Uiso 1 1 d DU . .
O4N O 0.6576(5) 0.1124(4) 0.2781(3) 0.153(2) Uiso 1 1 d DU . .
O5N O 0.5967(4) 0.1231(4) 0.3041(3) 0.155(2) Uiso 1 1 d DU . .
Cl1P Cl 0.8412(2) 0.04963(15) 0.97757(14) 0.1125(15) Uiso 1 1 d DU . .
O2P O 0.8578(4) 0.0686(3) 0.9538(3) 0.1118(18) Uiso 1 1 d DU . .
O3P O 0.8695(4) 0.0578(3) 1.0051(2) 0.1133(18) Uiso 1 1 d DU . .
O4P O 0.7959(4) 0.0582(3) 0.9791(3) 0.1124(18) Uiso 1 1 d DU . .
O5P O 0.8451(4) 0.0130(3) 0.9714(3) 0.1127(18) Uiso 1 1 d DU . .
Cl1Q Cl 0.0705(4) 0.0934(3) 0.3157(2) 0.107(3) Uiso 0.50 1 d PDU . .
O2Q O 0.1073(6) 0.0890(5) 0.3012(5) 0.108(3) Uiso 0.50 1 d PDU . .
O3Q O 0.0570(7) 0.1276(4) 0.3125(5) 0.108(3) Uiso 0.50 1 d PDU . .
O4Q O 0.0359(6) 0.0725(5) 0.3065(5) 0.108(3) Uiso 0.50 1 d PDU . .
O5Q O 0.0844(7) 0.0874(5) 0.3463(4) 0.108(3) Uiso 0.50 1 d PDU . .
Cl1R Cl 0.6058(2) 0.33744(16) 0.24212(15) 0.1264(18) Uiso 1 1 d DU . .
O2R O 0.5796(4) 0.3108(3) 0.2274(3) 0.128(2) Uiso 1 1 d DU . .
O3R O 0.6025(4) 0.3352(3) 0.2736(2) 0.127(2) Uiso 1 1 d DU . .
O4R O 0.6524(4) 0.3330(3) 0.2389(3) 0.126(2) Uiso 1 1 d DU . .
O5R O 0.5904(4) 0.3703(3) 0.2319(3) 0.126(2) Uiso 1 1 d DU . .
Cl1T Cl 0.4373(3) 0.25655(19) 0.17684(18) 0.159(2) Uiso 1 1 d DU . .
O2T O 0.4605(5) 0.2875(3) 0.1805(3) 0.161(2) Uiso 1 1 d DU . .
O3T O 0.4509(5) 0.2340(3) 0.2008(3) 0.161(2) Uiso 1 1 d DU . .
O4T O 0.4454(5) 0.2410(4) 0.1498(3) 0.160(2) Uiso 1 1 d DU . .
O5T O 0.3897(4) 0.2619(4) 0.1759(3) 0.159(2) Uiso 1 1 d DU . .
Cl1U Cl 0.3743(2) 0.19478(17) 0.35895(16) 0.1350(18) Uiso 1 1 d DU . .
O2U O 0.3874(4) 0.1695(3) 0.3813(3) 0.135(2) Uiso 1 1 d DU . .
O3U O 0.3878(4) 0.2276(3) 0.3707(3) 0.136(2) Uiso 1 1 d DU . .
O4U O 0.3264(4) 0.1942(3) 0.3520(3) 0.135(2) Uiso 1 1 d DU . .
O5U O 0.3944(4) 0.1882(3) 0.3336(3) 0.135(2) Uiso 1 1 d DU . .
Cl1V Cl 0.6875(3) 0.23736(18) 0.40645(17) 0.151(2) Uiso 1 1 d DU . .
O2V O 0.7345(4) 0.2467(3) 0.4060(3) 0.151(2) Uiso 1 1 d DU . .
O3V O 0.6608(5) 0.2572(3) 0.3853(3) 0.153(2) Uiso 1 1 d DU . .
O4V O 0.6779(5) 0.2452(3) 0.4356(3) 0.151(2) Uiso 1 1 d DU . .
O5V O 0.6824(5) 0.2019(3) 0.4009(3) 0.151(2) Uiso 1 1 d DU . .
Cl1X Cl 0.6641(5) 0.0211(3) 0.5013(3) 0.155(4) Uiso 0.50 1 d PDU . .
O2X O 0.6165(6) 0.0076(6) 0.4937(6) 0.156(4) Uiso 0.50 1 d PDU . .
O3X O 0.6720(9) 0.0221(6) 0.5338(4) 0.156(4) Uiso 0.50 1 d PDU . .
O4X O 0.6670(9) 0.0547(5) 0.4897(6) 0.155(4) Uiso 0.50 1 d PDU . .
O5X O 0.6925(8) -0.0036(6) 0.4901(6) 0.156(4) Uiso 0.50 1 d PDU . .
O1S O 0.9202(6) 0.1867(5) 0.3196(4) 0.181(7) Uiso 1 1 d . . .
O2S O 0.3798(7) 0.2610(5) 0.5427(4) 0.192(7) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.083(2) 0.0853(18) 0.145(3) 0.0071(17) -0.0134(19) -0.0031(16)
Cu2 0.095(2) 0.0626(14) 0.0823(18) 0.0011(13) 0.0037(16) -0.0078(15)
Cu3 0.089(2) 0.0714(16) 0.143(2) -0.0158(16) 0.0074(19) 0.0054(16)
Cu4 0.113(2) 0.0875(18) 0.127(2) 0.0027(16) 0.008(2) 0.0038(18)
Cu5 0.133(3) 0.126(2) 0.142(3) -0.032(2) 0.032(2) -0.014(2)
Cu6 0.089(2) 0.0803(16) 0.0922(19) 0.0143(14) 0.0016(16) -0.0176(16)
Cu7 0.102(2) 0.0875(17) 0.105(2) 0.0107(15) 0.0063(18) 0.0012(17)
Cu8 0.144(3) 0.0851(17) 0.115(2) 0.0159(16) 0.040(2) 0.0123(18)
Cu9 0.0755(18) 0.0844(16) 0.0724(17) -0.0111(13) -0.0029(15) 0.0112(15)
Cu10 0.135(3) 0.107(2) 0.139(3) -0.0359(19) 0.015(2) -0.004(2)
Cu11 0.177(3) 0.110(2) 0.118(2) 0.0070(18) 0.003(2) 0.020(2)
Cu12 0.098(2) 0.0697(15) 0.0877(18) 0.0151(13) 0.0116(16) 0.0055(15)
N11A 0.074(3) 0.089(3) 0.109(3) -0.007(3) -0.012(3) -0.007(3)
C12A 0.074(3) 0.090(3) 0.109(3) -0.007(3) -0.012(3) -0.007(3)
C13A 0.074(3) 0.090(3) 0.109(3) -0.007(3) -0.012(3) -0.007(3)
C14A 0.074(3) 0.090(3) 0.109(3) -0.008(3) -0.012(3) -0.007(3)
C15A 0.074(3) 0.090(3) 0.109(3) -0.008(3) -0.012(3) -0.007(3)
C16A 0.074(3) 0.089(3) 0.109(3) -0.007(2) -0.012(3) -0.008(2)
N21A 0.074(2) 0.088(2) 0.107(3) -0.007(2) -0.011(2) -0.008(2)
N22A 0.074(2) 0.088(2) 0.107(3) -0.007(2) -0.011(2) -0.008(2)
C23A 0.074(2) 0.089(2) 0.108(3) -0.007(2) -0.011(2) -0.008(2)
C24A 0.074(2) 0.089(2) 0.107(3) -0.007(2) -0.011(3) -0.008(2)
C25A 0.074(2) 0.089(2) 0.107(3) -0.007(2) -0.011(2) -0.008(2)
C26A 0.074(2) 0.087(2) 0.106(3) -0.007(2) -0.011(2) -0.008(2)
N31A 0.070(3) 0.081(3) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
C32A 0.070(3) 0.081(3) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
C33A 0.070(3) 0.081(3) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
C34A 0.070(3) 0.081(3) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
C35A 0.070(3) 0.081(3) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
C36A 0.071(3) 0.081(2) 0.104(3) -0.005(2) -0.011(3) -0.009(3)
N41A 0.072(2) 0.082(2) 0.104(2) -0.005(2) -0.011(2) -0.008(2)
N42A 0.072(2) 0.082(2) 0.104(3) -0.005(2) -0.011(2) -0.008(2)
C43A 0.071(2) 0.082(2) 0.104(3) -0.005(2) -0.011(2) -0.008(3)
C44A 0.071(3) 0.082(2) 0.104(3) -0.004(2) -0.011(3) -0.008(3)
C45A 0.072(2) 0.082(2) 0.104(3) -0.004(2) -0.011(2) -0.008(3)
C46A 0.073(2) 0.083(2) 0.104(3) -0.005(2) -0.011(2) -0.008(2)
C51A 0.074(2) 0.086(2) 0.105(2) -0.006(2) -0.011(2) -0.008(2)
C52A 0.073(2) 0.086(2) 0.105(3) -0.006(2) -0.011(2) -0.008(2)
C53A 0.073(2) 0.085(2) 0.105(3) -0.005(2) -0.011(2) -0.008(2)
C54A 0.073(2) 0.084(2) 0.105(2) -0.005(2) -0.011(2) -0.008(2)
C55A 0.073(2) 0.085(2) 0.105(2) -0.005(2) -0.011(2) -0.008(2)
C56A 0.074(2) 0.086(2) 0.105(2) -0.006(2) -0.011(2) -0.008(2)
C61A 0.074(2) 0.086(2) 0.105(3) -0.005(2) -0.011(2) -0.008(2)
C62A 0.074(3) 0.086(2) 0.105(3) -0.005(2) -0.011(2) -0.007(3)
C63A 0.074(2) 0.086(2) 0.105(3) -0.005(2) -0.011(2) -0.007(3)
C64A 0.073(2) 0.085(2) 0.105(3) -0.005(2) -0.011(2) -0.008(2)
N11B 0.097(3) 0.069(2) 0.118(3) -0.019(3) -0.002(3) -0.007(3)
C12B 0.097(3) 0.069(2) 0.118(3) -0.019(3) -0.002(3) -0.008(3)
C13B 0.097(3) 0.069(2) 0.118(3) -0.019(3) -0.002(3) -0.008(3)
C14B 0.097(3) 0.069(2) 0.117(3) -0.019(3) -0.002(3) -0.007(3)
C15B 0.097(3) 0.069(2) 0.118(3) -0.019(3) -0.002(3) -0.007(3)
C16B 0.097(3) 0.069(2) 0.118(3) -0.019(2) -0.002(3) -0.007(3)
N21B 0.096(3) 0.068(2) 0.118(3) -0.020(2) -0.003(2) -0.006(2)
N22B 0.096(3) 0.068(2) 0.118(3) -0.019(2) -0.002(3) -0.007(3)
C23B 0.096(3) 0.068(2) 0.118(3) -0.019(2) -0.002(3) -0.007(3)
C24B 0.096(3) 0.068(2) 0.118(3) -0.019(2) -0.003(3) -0.007(3)
C25B 0.096(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(3)
C26B 0.095(3) 0.068(2) 0.118(3) -0.020(2) -0.003(2) -0.006(2)
N31B 0.091(3) 0.068(2) 0.116(3) -0.021(2) 0.000(3) -0.004(3)
C32B 0.091(3) 0.068(3) 0.116(3) -0.021(2) 0.000(3) -0.004(3)
C33B 0.090(3) 0.068(3) 0.116(3) -0.021(2) 0.000(3) -0.004(3)
C34B 0.090(3) 0.068(3) 0.116(3) -0.021(2) 0.000(3) -0.004(3)
C35B 0.090(3) 0.068(2) 0.116(3) -0.021(2) 0.000(3) -0.004(3)
C36B 0.091(3) 0.068(2) 0.117(3) -0.021(2) -0.001(3) -0.004(2)
N41B 0.091(3) 0.068(2) 0.117(3) -0.020(2) -0.002(3) -0.005(2)
N42B 0.091(3) 0.068(2) 0.117(3) -0.021(2) -0.001(3) -0.005(2)
C43B 0.091(3) 0.068(2) 0.117(3) -0.021(2) -0.001(3) -0.005(2)
C44B 0.091(3) 0.068(2) 0.117(3) -0.020(2) -0.001(3) -0.005(2)
C45B 0.091(3) 0.068(2) 0.117(3) -0.020(2) -0.002(3) -0.005(2)
C46B 0.092(3) 0.068(2) 0.118(3) -0.020(2) -0.002(3) -0.005(2)
C51B 0.093(2) 0.068(2) 0.118(3) -0.020(2) -0.003(2) -0.006(2)
C52B 0.093(3) 0.068(2) 0.117(3) -0.020(2) -0.003(3) -0.006(2)
C53B 0.093(3) 0.068(2) 0.117(3) -0.020(2) -0.003(3) -0.006(2)
C54B 0.092(2) 0.068(2) 0.118(3) -0.020(2) -0.003(2) -0.006(2)
C55B 0.092(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(2)
C56B 0.093(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(2)
C61B 0.093(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(2)
C62B 0.092(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(3)
C63B 0.092(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(3)
C64B 0.092(3) 0.068(2) 0.118(3) -0.020(2) -0.003(3) -0.006(2)
N11C 0.094(3) 0.088(3) 0.153(3) -0.024(3) 0.011(3) -0.015(3)
C12C 0.094(3) 0.088(3) 0.153(3) -0.024(3) 0.011(3) -0.015(3)
C13C 0.094(3) 0.088(3) 0.153(3) -0.024(3) 0.011(3) -0.015(3)
C14C 0.094(3) 0.088(3) 0.153(3) -0.024(3) 0.011(3) -0.015(3)
C15C 0.094(3) 0.089(3) 0.153(3) -0.024(3) 0.011(3) -0.015(3)
C16C 0.094(3) 0.089(3) 0.153(3) -0.025(3) 0.011(3) -0.015(3)
N21C 0.095(3) 0.090(2) 0.155(3) -0.026(2) 0.012(3) -0.014(2)
N22C 0.094(3) 0.089(2) 0.154(3) -0.026(2) 0.012(3) -0.014(3)
C23C 0.094(3) 0.089(2) 0.154(3) -0.025(2) 0.012(3) -0.015(3)
C24C 0.094(3) 0.089(3) 0.154(3) -0.026(3) 0.012(3) -0.015(3)
C25C 0.095(3) 0.089(3) 0.154(3) -0.026(2) 0.012(3) -0.015(3)
C26C 0.094(3) 0.090(2) 0.155(3) -0.027(2) 0.012(3) -0.014(2)
N31C 0.095(3) 0.089(3) 0.159(3) -0.026(3) 0.011(3) -0.016(3)
C32C 0.095(3) 0.090(3) 0.159(3) -0.026(3) 0.010(3) -0.016(3)
C33C 0.095(3) 0.090(3) 0.159(3) -0.025(3) 0.010(3) -0.016(3)
C34C 0.095(3) 0.089(3) 0.159(3) -0.025(3) 0.011(3) -0.016(3)
C35C 0.095(3) 0.089(3) 0.159(3) -0.025(3) 0.011(3) -0.016(3)
C36C 0.095(3) 0.089(3) 0.159(3) -0.026(2) 0.011(3) -0.016(3)
N41C 0.095(3) 0.090(2) 0.158(3) -0.026(2) 0.011(3) -0.015(2)
N42C 0.095(3) 0.090(3) 0.159(3) -0.026(2) 0.011(3) -0.015(2)
C43C 0.095(3) 0.090(3) 0.159(3) -0.026(2) 0.011(3) -0.015(2)
C44C 0.095(3) 0.090(3) 0.159(3) -0.026(2) 0.011(3) -0.015(2)
C45C 0.095(3) 0.090(3) 0.159(3) -0.026(2) 0.011(3) -0.015(2)
C46C 0.095(3) 0.090(2) 0.158(3) -0.027(2) 0.012(3) -0.015(2)
C51C 0.095(3) 0.090(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C52C 0.095(3) 0.089(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C53C 0.095(3) 0.089(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C54C 0.095(3) 0.090(2) 0.157(3) -0.027(2) 0.012(3) -0.015(2)
C55C 0.095(3) 0.090(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C56C 0.095(3) 0.090(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C61C 0.095(3) 0.090(2) 0.156(3) -0.027(2) 0.012(3) -0.014(2)
C62C 0.095(3) 0.090(3) 0.156(3) -0.027(2) 0.012(3) -0.014(3)
C63C 0.095(3) 0.090(3) 0.156(3) -0.027(3) 0.012(3) -0.014(2)
C64C 0.095(3) 0.090(3) 0.156(3) -0.027(2) 0.012(3) -0.015(2)
N11D 0.127(3) 0.109(3) 0.148(3) 0.006(3) -0.007(3) 0.003(3)
C12D 0.127(3) 0.109(3) 0.148(3) 0.006(3) -0.008(3) 0.002(3)
C13D 0.127(3) 0.110(3) 0.148(3) 0.006(3) -0.008(3) 0.002(3)
C14D 0.127(3) 0.109(3) 0.148(3) 0.006(3) -0.008(3) 0.002(3)
C15D 0.127(3) 0.109(3) 0.148(3) 0.006(3) -0.007(3) 0.003(3)
C16D 0.126(3) 0.109(3) 0.148(3) 0.006(3) -0.007(3) 0.003(3)
N21D 0.124(3) 0.109(3) 0.146(3) 0.006(3) -0.006(3) 0.004(3)
N22D 0.124(3) 0.109(3) 0.147(3) 0.006(3) -0.006(3) 0.003(3)
C23D 0.125(3) 0.109(3) 0.147(3) 0.006(3) -0.007(3) 0.003(3)
C24D 0.125(3) 0.109(3) 0.147(3) 0.006(3) -0.006(3) 0.003(3)
C25D 0.124(3) 0.109(3) 0.147(3) 0.006(3) -0.006(3) 0.003(3)
C26D 0.122(3) 0.108(3) 0.145(3) 0.005(3) -0.006(3) 0.004(3)
N31D 0.123(3) 0.106(3) 0.144(3) 0.003(3) -0.006(3) 0.006(3)
C32D 0.123(3) 0.107(3) 0.144(3) 0.003(3) -0.006(3) 0.006(3)
C33D 0.123(3) 0.107(3) 0.144(3) 0.003(3) -0.006(3) 0.006(3)
C34D 0.123(3) 0.107(3) 0.144(3) 0.003(3) -0.005(3) 0.006(3)
C35D 0.123(3) 0.107(3) 0.144(3) 0.003(3) -0.005(3) 0.006(3)
C36D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(3)
N41D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(2)
N42D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(3)
C43D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(3)
C44D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(3)
C45D 0.122(3) 0.106(3) 0.144(3) 0.003(3) -0.005(3) 0.005(3)
C46D 0.122(3) 0.106(3) 0.143(3) 0.003(3) -0.006(3) 0.005(2)
C51D 0.122(3) 0.108(3) 0.144(3) 0.004(2) -0.006(3) 0.004(3)
C52D 0.122(3) 0.107(3) 0.144(3) 0.003(3) -0.006(3) 0.004(3)
C53D 0.122(3) 0.107(3) 0.143(3) 0.003(3) -0.006(3) 0.004(3)
C54D 0.122(3) 0.107(3) 0.143(3) 0.003(3) -0.006(3) 0.004(2)
C55D 0.122(3) 0.107(3) 0.143(3) 0.003(3) -0.006(3) 0.005(3)
C56D 0.122(3) 0.107(3) 0.143(3) 0.003(3) -0.006(3) 0.004(3)
C61D 0.122(3) 0.107(3) 0.143(3) 0.003(3) -0.006(3) 0.004(3)
C62D 0.121(3) 0.107(3) 0.143(3) 0.002(3) -0.006(3) 0.005(3)
C63D 0.121(3) 0.107(3) 0.143(3) 0.002(3) -0.006(3) 0.005(3)
C64D 0.121(3) 0.107(3) 0.143(3) 0.002(3) -0.006(3) 0.005(3)
N11E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C12E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C13E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C14E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C15E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C16E 0.143(3) 0.110(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
N21E 0.143(3) 0.111(3) 0.113(3) -0.004(3) 0.027(3) 0.017(3)
N22E 0.143(3) 0.111(3) 0.113(3) -0.004(3) 0.027(3) 0.017(3)
C23E 0.143(3) 0.110(3) 0.113(3) -0.004(3) 0.027(3) 0.017(3)
C24E 0.143(3) 0.111(3) 0.113(3) -0.004(3) 0.027(3) 0.017(3)
C25E 0.143(3) 0.111(3) 0.113(3) -0.004(3) 0.027(3) 0.017(3)
C26E 0.144(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
N31E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C32E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C33E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C34E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C35E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C36E 0.147(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
N41E 0.146(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
N42E 0.146(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
C43E 0.146(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C44E 0.146(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.017(3)
C45E 0.146(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
C46E 0.146(3) 0.113(3) 0.114(3) -0.004(2) 0.027(3) 0.018(3)
C51E 0.144(3) 0.112(3) 0.114(3) -0.004(2) 0.027(3) 0.018(2)
C52E 0.145(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
C53E 0.145(3) 0.112(3) 0.114(3) -0.004(3) 0.027(3) 0.018(3)
C54E 0.145(3) 0.113(3) 0.114(3) -0.004(2) 0.027(3) 0.018(2)
C55E 0.145(3) 0.113(3) 0.114(3) -0.004(2) 0.027(3) 0.019(2)
C56E 0.145(3) 0.113(3) 0.114(3) -0.004(2) 0.027(3) 0.018(2)
C61E 0.145(3) 0.113(3) 0.114(3) -0.004(3) 0.027(3) 0.019(3)
C62E 0.145(3) 0.114(3) 0.115(3) -0.004(3) 0.027(3) 0.019(3)
C63E 0.145(3) 0.114(3) 0.115(3) -0.004(3) 0.027(3) 0.019(3)
C64E 0.145(3) 0.113(3) 0.115(3) -0.004(3) 0.027(3) 0.019(3)
N11F 0.121(3) 0.112(3) 0.125(3) -0.002(3) 0.012(3) -0.009(3)
C12F 0.121(3) 0.113(3) 0.125(3) -0.003(3) 0.012(3) -0.009(3)
C13F 0.121(3) 0.113(3) 0.125(3) -0.003(3) 0.012(3) -0.009(3)
C14F 0.121(3) 0.113(3) 0.125(3) -0.003(3) 0.012(3) -0.009(3)
C15F 0.121(3) 0.112(3) 0.125(3) -0.002(3) 0.012(3) -0.009(3)
C16F 0.120(3) 0.111(3) 0.124(3) -0.002(2) 0.012(3) -0.010(3)
N21F 0.119(3) 0.108(3) 0.122(3) 0.000(2) 0.013(3) -0.012(2)
N22F 0.119(3) 0.109(3) 0.123(3) 0.000(2) 0.013(3) -0.011(3)
C23F 0.120(3) 0.110(3) 0.124(3) -0.001(2) 0.012(3) -0.010(3)
C24F 0.120(3) 0.109(3) 0.123(3) -0.001(2) 0.013(3) -0.011(3)
C25F 0.119(3) 0.108(3) 0.123(3) 0.000(2) 0.013(3) -0.011(3)
C26F 0.119(3) 0.106(3) 0.121(3) 0.000(2) 0.014(3) -0.012(2)
N31F 0.116(3) 0.102(3) 0.117(3) 0.002(2) 0.013(3) -0.012(3)
C32F 0.116(3) 0.102(3) 0.117(3) 0.002(2) 0.013(3) -0.012(3)
C33F 0.116(3) 0.102(3) 0.117(3) 0.003(2) 0.013(3) -0.012(3)
C34F 0.116(3) 0.102(3) 0.117(3) 0.003(2) 0.013(3) -0.012(3)
C35F 0.116(3) 0.102(3) 0.117(3) 0.003(2) 0.013(3) -0.012(3)
C36F 0.116(3) 0.102(3) 0.118(3) 0.002(2) 0.013(3) -0.012(3)
N41F 0.117(3) 0.104(3) 0.119(3) 0.000(2) 0.013(3) -0.012(2)
N42F 0.117(3) 0.103(3) 0.119(3) 0.001(2) 0.013(3) -0.012(3)
C43F 0.117(3) 0.103(3) 0.118(3) 0.001(2) 0.013(3) -0.012(3)
C44F 0.117(3) 0.103(3) 0.119(3) 0.001(2) 0.013(3) -0.012(3)
C45F 0.117(3) 0.104(3) 0.119(3) 0.001(2) 0.013(3) -0.012(3)
C46F 0.117(3) 0.104(3) 0.120(3) 0.000(2) 0.013(3) -0.012(2)
C51F 0.118(3) 0.106(3) 0.121(3) 0.000(2) 0.014(3) -0.012(2)
C52F 0.118(3) 0.105(3) 0.120(3) 0.000(2) 0.014(3) -0.012(2)
C53F 0.118(3) 0.105(3) 0.120(3) 0.000(2) 0.014(3) -0.012(2)
C54F 0.117(3) 0.105(3) 0.120(3) 0.000(2) 0.014(3) -0.012(2)
C55F 0.117(3) 0.105(3) 0.120(3) -0.001(2) 0.014(3) -0.013(2)
C56F 0.118(3) 0.105(3) 0.121(3) -0.001(2) 0.014(3) -0.013(2)
C61F 0.118(3) 0.105(3) 0.121(3) 0.000(2) 0.014(3) -0.013(3)
C62F 0.118(3) 0.105(3) 0.121(3) 0.000(2) 0.014(3) -0.013(3)
C63F 0.117(3) 0.105(3) 0.121(3) 0.000(2) 0.014(3) -0.013(3)
C64F 0.117(3) 0.105(3) 0.121(3) -0.001(2) 0.014(3) -0.013(3)
N11G 0.095(3) 0.083(2) 0.118(3) -0.013(3) 0.021(3) -0.001(3)
C12G 0.095(3) 0.083(2) 0.118(3) -0.012(3) 0.021(3) -0.001(3)
C13G 0.095(3) 0.083(2) 0.118(3) -0.012(3) 0.021(3) -0.001(3)
C14G 0.095(3) 0.083(3) 0.118(3) -0.012(3) 0.021(3) -0.001(3)
C15G 0.095(3) 0.083(2) 0.118(3) -0.012(3) 0.021(3) -0.001(3)
C16G 0.096(3) 0.083(2) 0.118(3) -0.013(3) 0.021(3) -0.001(3)
N21G 0.096(3) 0.084(2) 0.120(3) -0.013(3) 0.021(2) -0.001(2)
N22G 0.096(3) 0.083(2) 0.119(3) -0.013(3) 0.021(2) -0.001(2)
C23G 0.096(3) 0.083(2) 0.119(3) -0.013(3) 0.021(2) -0.001(2)
C24G 0.096(3) 0.083(2) 0.120(3) -0.013(3) 0.021(2) -0.001(3)
C25G 0.097(3) 0.083(2) 0.120(3) -0.013(3) 0.021(2) -0.001(3)
C26G 0.097(3) 0.084(2) 0.120(3) -0.013(2) 0.021(2) -0.001(2)
N31G 0.099(3) 0.085(3) 0.123(3) -0.009(3) 0.023(3) 0.001(3)
C32G 0.100(3) 0.085(3) 0.123(3) -0.009(3) 0.023(3) 0.001(3)
C33G 0.100(3) 0.085(3) 0.123(3) -0.009(3) 0.023(3) 0.001(3)
C34G 0.100(3) 0.085(3) 0.123(3) -0.009(3) 0.023(3) 0.001(3)
C35G 0.100(3) 0.085(3) 0.123(3) -0.009(3) 0.023(3) 0.001(3)
C36G 0.099(3) 0.085(2) 0.123(3) -0.010(3) 0.023(2) 0.001(3)
N41G 0.099(3) 0.085(2) 0.121(3) -0.011(2) 0.022(2) 0.001(2)
N42G 0.099(3) 0.085(2) 0.122(3) -0.011(3) 0.022(2) 0.001(2)
C43G 0.099(3) 0.085(2) 0.122(3) -0.010(3) 0.022(2) 0.001(3)
C44G 0.099(3) 0.085(2) 0.122(3) -0.011(3) 0.022(2) 0.001(3)
C45G 0.099(3) 0.085(2) 0.122(3) -0.011(3) 0.022(2) 0.001(3)
C46G 0.098(3) 0.085(2) 0.121(3) -0.012(2) 0.021(2) 0.000(2)
C51G 0.097(3) 0.084(2) 0.120(3) -0.013(2) 0.021(2) -0.001(2)
C52G 0.097(3) 0.084(2) 0.121(3) -0.013(2) 0.021(2) 0.000(2)
C53G 0.098(3) 0.085(2) 0.121(3) -0.012(2) 0.021(2) 0.000(2)
C54G 0.098(3) 0.085(2) 0.121(3) -0.012(2) 0.021(2) 0.000(2)
C55G 0.097(3) 0.085(2) 0.121(3) -0.013(2) 0.021(2) -0.001(2)
C56G 0.097(3) 0.085(2) 0.121(3) -0.013(2) 0.021(2) -0.001(2)
C61G 0.097(3) 0.085(2) 0.121(3) -0.013(3) 0.021(2) -0.001(3)
C62G 0.097(3) 0.086(2) 0.121(3) -0.013(3) 0.021(2) -0.001(3)
C63G 0.097(3) 0.086(2) 0.121(3) -0.013(3) 0.021(2) -0.001(3)
C64G 0.098(3) 0.086(2) 0.121(3) -0.013(3) 0.021(2) -0.001(3)
N11H 0.122(3) 0.096(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
C12H 0.122(3) 0.097(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
C13H 0.123(3) 0.097(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
C14H 0.123(3) 0.097(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
C15H 0.123(3) 0.097(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
C16H 0.122(3) 0.096(3) 0.119(3) 0.027(3) 0.035(3) 0.022(3)
N21H 0.122(3) 0.096(3) 0.119(3) 0.027(2) 0.036(3) 0.022(2)
N22H 0.122(3) 0.096(3) 0.119(3) 0.027(2) 0.036(3) 0.022(3)
C23H 0.122(3) 0.096(3) 0.119(3) 0.027(2) 0.036(3) 0.022(3)
C24H 0.122(3) 0.096(3) 0.119(3) 0.027(2) 0.036(3) 0.022(3)
C25H 0.122(3) 0.096(3) 0.119(3) 0.027(2) 0.036(3) 0.022(3)
C26H 0.122(3) 0.096(2) 0.119(3) 0.027(2) 0.036(2) 0.022(2)
N31H 0.121(3) 0.094(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
C32H 0.121(3) 0.094(3) 0.120(3) 0.026(3) 0.036(3) 0.022(3)
C33H 0.121(3) 0.094(3) 0.120(3) 0.025(3) 0.036(3) 0.022(3)
C34H 0.121(3) 0.094(3) 0.120(3) 0.025(3) 0.036(3) 0.022(3)
C35H 0.121(3) 0.094(3) 0.120(3) 0.025(3) 0.036(3) 0.022(3)
C36H 0.121(3) 0.095(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
N41H 0.121(3) 0.095(3) 0.120(3) 0.027(2) 0.036(3) 0.022(2)
N42H 0.121(3) 0.095(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
C43H 0.121(3) 0.095(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
C44H 0.121(3) 0.095(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
C45H 0.121(3) 0.095(3) 0.120(3) 0.026(2) 0.036(3) 0.022(3)
C46H 0.122(3) 0.096(2) 0.120(3) 0.027(2) 0.037(3) 0.022(2)
C51H 0.122(3) 0.096(2) 0.120(3) 0.027(2) 0.037(2) 0.022(2)
C52H 0.122(3) 0.096(2) 0.120(3) 0.027(2) 0.037(2) 0.022(2)
C53H 0.122(3) 0.096(2) 0.120(3) 0.027(2) 0.037(2) 0.022(2)
C54H 0.122(3) 0.096(2) 0.120(3) 0.027(2) 0.037(2) 0.022(2)
C55H 0.122(3) 0.096(2) 0.121(3) 0.027(2) 0.037(2) 0.023(2)
C56H 0.122(3) 0.096(2) 0.121(3) 0.027(2) 0.037(2) 0.023(2)
C61H 0.122(3) 0.097(3) 0.121(3) 0.028(2) 0.037(3) 0.023(3)
C62H 0.122(3) 0.097(3) 0.121(3) 0.028(2) 0.037(3) 0.023(3)
C63H 0.122(3) 0.097(3) 0.121(3) 0.028(2) 0.037(3) 0.023(3)
C64H 0.122(3) 0.097(3) 0.121(3) 0.028(2) 0.037(3) 0.023(3)
N11J 0.109(3) 0.079(3) 0.114(3) 0.008(2) 0.036(3) 0.010(3)
C12J 0.110(3) 0.080(3) 0.114(3) 0.009(2) 0.037(3) 0.010(3)
C13J 0.110(3) 0.080(3) 0.114(3) 0.009(3) 0.037(3) 0.010(3)
C14J 0.110(3) 0.080(3) 0.114(3) 0.009(3) 0.037(3) 0.010(3)
C15J 0.109(3) 0.080(3) 0.113(3) 0.008(2) 0.036(2) 0.010(3)
C16J 0.109(3) 0.079(2) 0.113(3) 0.008(2) 0.036(2) 0.010(3)
N21J 0.107(3) 0.077(2) 0.110(3) 0.006(2) 0.033(2) 0.009(2)
N22J 0.107(3) 0.077(2) 0.111(3) 0.007(2) 0.034(2) 0.009(2)
C23J 0.108(3) 0.078(2) 0.111(3) 0.007(2) 0.034(2) 0.010(2)
C24J 0.107(3) 0.078(2) 0.111(3) 0.007(2) 0.034(2) 0.010(2)
C25J 0.107(3) 0.077(2) 0.110(3) 0.006(2) 0.034(2) 0.009(2)
C26J 0.106(3) 0.076(2) 0.109(3) 0.005(2) 0.032(2) 0.009(2)
N31J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.011(3)
C32J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.012(3)
C33J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.012(3)
C34J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.012(3)
C35J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.012(3)
C36J 0.102(3) 0.074(2) 0.105(3) 0.003(2) 0.031(3) 0.011(3)
N41J 0.104(3) 0.075(2) 0.106(3) 0.003(2) 0.032(2) 0.010(2)
N42J 0.103(3) 0.074(2) 0.106(3) 0.003(2) 0.031(2) 0.011(3)
C43J 0.103(3) 0.074(2) 0.105(3) 0.003(2) 0.031(2) 0.011(3)
C44J 0.103(3) 0.075(2) 0.106(3) 0.003(2) 0.031(3) 0.010(3)
C45J 0.104(3) 0.075(2) 0.106(3) 0.003(2) 0.031(2) 0.010(3)
C46J 0.105(3) 0.075(2) 0.106(3) 0.003(2) 0.032(2) 0.010(2)
C51J 0.106(3) 0.076(2) 0.107(3) 0.004(2) 0.032(2) 0.009(2)
C52J 0.105(3) 0.075(2) 0.107(3) 0.004(2) 0.032(2) 0.009(2)
C53J 0.105(3) 0.075(2) 0.107(3) 0.004(2) 0.032(2) 0.009(2)
C54J 0.105(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(2)
C55J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(2)
C56J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(2)
C61J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(2)
C62J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(3)
C63J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(3)
C64J 0.106(3) 0.075(2) 0.107(3) 0.003(2) 0.031(2) 0.009(2)
N11K 0.132(3) 0.083(3) 0.191(4) -0.006(3) 0.022(3) 0.004(3)
C12K 0.132(3) 0.083(3) 0.191(4) -0.006(3) 0.022(3) 0.004(3)
C13K 0.132(3) 0.083(3) 0.191(4) -0.006(3) 0.022(3) 0.004(3)
C14K 0.132(3) 0.083(3) 0.191(4) -0.006(3) 0.022(3) 0.004(3)
C15K 0.132(3) 0.083(3) 0.191(4) -0.006(3) 0.022(3) 0.004(3)
C16K 0.132(3) 0.083(3) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
N21K 0.132(3) 0.083(2) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
N22K 0.132(3) 0.083(3) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
C23K 0.132(3) 0.083(3) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
C24K 0.132(3) 0.083(3) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
C25K 0.132(3) 0.083(3) 0.191(3) -0.006(2) 0.022(3) 0.004(3)
C26K 0.132(3) 0.084(2) 0.191(3) -0.007(2) 0.022(3) 0.003(3)
N31K 0.135(3) 0.086(3) 0.190(3) -0.012(3) 0.020(3) 0.004(3)
C32K 0.135(3) 0.086(3) 0.190(3) -0.012(3) 0.020(3) 0.004(3)
C33K 0.135(3) 0.086(3) 0.190(3) -0.012(3) 0.020(3) 0.004(3)
C34K 0.135(3) 0.086(3) 0.190(3) -0.012(3) 0.020(3) 0.004(3)
C35K 0.135(3) 0.086(3) 0.190(3) -0.011(3) 0.020(3) 0.004(3)
C36K 0.135(3) 0.085(3) 0.190(3) -0.011(3) 0.020(3) 0.004(3)
N41K 0.134(3) 0.084(2) 0.191(3) -0.009(2) 0.019(3) 0.004(3)
N42K 0.135(3) 0.085(2) 0.190(3) -0.010(3) 0.019(3) 0.004(3)
C43K 0.135(3) 0.085(2) 0.190(3) -0.010(3) 0.019(3) 0.004(3)
C44K 0.135(3) 0.085(3) 0.190(3) -0.010(3) 0.019(3) 0.004(3)
C45K 0.135(3) 0.085(2) 0.191(3) -0.010(3) 0.019(3) 0.004(3)
C46K 0.133(3) 0.084(2) 0.191(3) -0.009(2) 0.020(3) 0.003(3)
C51K 0.132(3) 0.084(2) 0.191(3) -0.007(2) 0.021(3) 0.003(3)
C52K 0.132(3) 0.084(2) 0.191(3) -0.008(2) 0.021(3) 0.003(3)
C53K 0.132(3) 0.084(2) 0.191(3) -0.008(2) 0.021(3) 0.003(3)
C54K 0.133(3) 0.084(2) 0.191(3) -0.008(2) 0.020(3) 0.003(3)
C55K 0.132(3) 0.084(2) 0.191(3) -0.008(2) 0.020(3) 0.003(3)
C56K 0.132(3) 0.084(2) 0.192(3) -0.008(2) 0.021(3) 0.003(3)
C61K 0.132(3) 0.084(2) 0.192(3) -0.008(2) 0.021(3) 0.003(3)
C62K 0.132(3) 0.084(3) 0.192(3) -0.008(3) 0.020(3) 0.003(3)
C63K 0.132(3) 0.084(3) 0.192(3) -0.008(3) 0.020(3) 0.003(3)
C64K 0.132(3) 0.084(2) 0.191(3) -0.008(2) 0.020(3) 0.003(3)
N11L 0.159(3) 0.144(3) 0.131(3) 0.004(3) 0.044(3) -0.010(3)
C12L 0.159(3) 0.144(3) 0.131(3) 0.004(3) 0.044(3) -0.010(3)
C13L 0.159(3) 0.144(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C14L 0.159(3) 0.145(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C15L 0.160(3) 0.145(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C16L 0.160(3) 0.144(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
N21L 0.161(3) 0.145(3) 0.131(3) 0.003(3) 0.043(3) -0.009(3)
N22L 0.161(3) 0.144(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C23L 0.160(3) 0.145(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C24L 0.161(3) 0.145(3) 0.131(3) 0.004(3) 0.043(3) -0.010(3)
C25L 0.161(3) 0.145(3) 0.131(3) 0.004(3) 0.043(3) -0.009(3)
C26L 0.162(3) 0.144(3) 0.130(3) 0.003(3) 0.043(3) -0.009(3)
N31L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
C32L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
C33L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
C34L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
C35L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
C36L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.005(3)
N41L 0.161(3) 0.142(3) 0.128(3) 0.003(3) 0.043(3) -0.007(3)
N42L 0.161(3) 0.142(3) 0.128(3) 0.003(3) 0.042(3) -0.006(3)
C43L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.042(3) -0.006(3)
C44L 0.161(3) 0.142(3) 0.127(3) 0.003(3) 0.043(3) -0.006(3)
C45L 0.161(3) 0.142(3) 0.128(3) 0.003(3) 0.043(3) -0.006(3)
C46L 0.162(3) 0.143(3) 0.128(3) 0.003(3) 0.043(3) -0.007(3)
C51L 0.162(3) 0.144(3) 0.130(3) 0.003(3) 0.043(3) -0.008(3)
C52L 0.162(3) 0.144(3) 0.129(3) 0.003(3) 0.043(3) -0.008(3)
C53L 0.161(3) 0.144(3) 0.129(3) 0.003(3) 0.043(3) -0.008(3)
C54L 0.162(3) 0.144(3) 0.129(3) 0.003(3) 0.043(3) -0.008(3)
C55L 0.162(3) 0.144(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
C56L 0.162(3) 0.144(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
C61L 0.162(3) 0.145(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
C62L 0.162(3) 0.145(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
C63L 0.162(3) 0.145(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
C64L 0.162(3) 0.145(3) 0.130(3) 0.004(3) 0.043(3) -0.008(3)
N11M 0.142(3) 0.109(3) 0.106(3) 0.010(3) 0.005(3) 0.008(3)
C12M 0.142(3) 0.110(3) 0.106(3) 0.010(3) 0.005(3) 0.007(3)
C13M 0.142(3) 0.110(3) 0.106(3) 0.010(3) 0.005(3) 0.007(3)
C14M 0.142(3) 0.110(3) 0.106(3) 0.010(3) 0.005(3) 0.007(3)
C15M 0.142(3) 0.109(3) 0.106(3) 0.010(2) 0.005(3) 0.008(3)
C16M 0.142(3) 0.109(3) 0.106(3) 0.009(2) 0.005(3) 0.008(3)
N21M 0.140(3) 0.106(3) 0.105(3) 0.007(2) 0.006(3) 0.009(3)
N22M 0.140(3) 0.106(3) 0.105(3) 0.008(2) 0.006(3) 0.009(3)
C23M 0.141(3) 0.107(3) 0.105(3) 0.008(2) 0.006(3) 0.008(3)
C24M 0.141(3) 0.107(3) 0.105(3) 0.008(2) 0.006(3) 0.008(3)
C25M 0.140(3) 0.106(3) 0.105(3) 0.008(2) 0.006(3) 0.009(3)
C26M 0.139(3) 0.105(3) 0.105(3) 0.007(2) 0.006(3) 0.009(3)
N31M 0.137(3) 0.103(3) 0.107(3) 0.009(3) 0.005(3) 0.008(3)
C32M 0.137(3) 0.103(3) 0.108(3) 0.009(3) 0.005(3) 0.008(3)
C33M 0.137(3) 0.103(3) 0.108(3) 0.009(3) 0.005(3) 0.008(3)
C34M 0.137(3) 0.103(3) 0.108(3) 0.009(3) 0.005(3) 0.008(3)
C35M 0.137(3) 0.103(3) 0.107(3) 0.009(3) 0.005(3) 0.008(3)
C36M 0.137(3) 0.103(3) 0.107(3) 0.008(3) 0.005(3) 0.008(3)
N41M 0.137(3) 0.103(3) 0.106(3) 0.008(2) 0.006(3) 0.008(3)
N42M 0.137(3) 0.103(3) 0.106(3) 0.008(2) 0.006(3) 0.008(3)
C43M 0.137(3) 0.103(3) 0.107(3) 0.008(2) 0.006(3) 0.008(3)
C44M 0.137(3) 0.103(3) 0.107(3) 0.008(2) 0.006(3) 0.008(3)
C45M 0.137(3) 0.103(3) 0.107(3) 0.008(2) 0.006(3) 0.008(3)
C46M 0.137(3) 0.103(2) 0.106(3) 0.008(2) 0.006(3) 0.008(3)
C51M 0.138(3) 0.104(2) 0.105(3) 0.007(2) 0.006(3) 0.009(3)
C52M 0.138(3) 0.104(3) 0.106(3) 0.008(2) 0.006(3) 0.009(3)
C53M 0.138(3) 0.103(3) 0.106(3) 0.008(2) 0.006(3) 0.009(3)
C54M 0.137(3) 0.103(2) 0.106(3) 0.007(2) 0.006(3) 0.008(3)
C55M 0.138(3) 0.103(2) 0.106(3) 0.007(2) 0.007(3) 0.009(3)
C56M 0.138(3) 0.104(2) 0.106(3) 0.007(2) 0.007(3) 0.009(3)
C61M 0.138(3) 0.103(3) 0.106(3) 0.007(2) 0.007(3) 0.008(3)
C62M 0.138(3) 0.103(3) 0.106(3) 0.007(2) 0.007(3) 0.008(3)
C63M 0.138(3) 0.103(3) 0.106(3) 0.007(2) 0.007(3) 0.008(3)
C64M 0.138(3) 0.103(3) 0.106(3) 0.008(2) 0.007(3) 0.008(3)
N11N 0.087(3) 0.098(3) 0.093(3) 0.000(2) 0.013(3) -0.008(3)
C12N 0.087(3) 0.098(3) 0.093(3) 0.000(2) 0.013(3) -0.008(3)
C13N 0.087(3) 0.098(3) 0.093(3) 0.000(2) 0.013(3) -0.009(3)
C14N 0.087(3) 0.098(3) 0.093(3) 0.001(2) 0.013(3) -0.008(3)
C15N 0.087(3) 0.098(3) 0.093(3) 0.000(2) 0.013(3) -0.008(3)
C16N 0.087(3) 0.098(3) 0.093(3) 0.000(2) 0.013(3) -0.008(3)
N21N 0.087(2) 0.097(2) 0.092(3) 0.000(2) 0.012(3) -0.007(2)
N22N 0.087(3) 0.097(3) 0.092(3) 0.000(2) 0.012(3) -0.008(2)
C23N 0.087(3) 0.098(3) 0.092(3) 0.000(2) 0.012(3) -0.008(2)
C24N 0.087(3) 0.097(3) 0.093(3) 0.000(2) 0.012(3) -0.008(2)
C25N 0.087(3) 0.097(3) 0.093(3) 0.000(2) 0.012(3) -0.007(2)
C26N 0.088(2) 0.097(2) 0.092(3) -0.001(2) 0.012(3) -0.007(2)
N31N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.010(3) -0.004(3)
C32N 0.088(3) 0.094(3) 0.090(3) -0.002(2) 0.010(3) -0.004(3)
C33N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.010(3) -0.004(3)
C34N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.010(3) -0.004(3)
C35N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.010(3) -0.004(3)
C36N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.010(3) -0.004(2)
N41N 0.088(2) 0.094(2) 0.090(3) -0.001(2) 0.011(2) -0.005(2)
N42N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.011(2) -0.005(2)
C43N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.011(3) -0.005(2)
C44N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.011(3) -0.005(2)
C45N 0.088(3) 0.094(3) 0.090(3) -0.001(2) 0.011(2) -0.005(2)
C46N 0.087(2) 0.095(2) 0.090(3) -0.001(2) 0.011(2) -0.005(2)
C51N 0.088(2) 0.097(2) 0.091(2) -0.001(2) 0.012(2) -0.006(2)
C52N 0.088(2) 0.096(2) 0.091(3) -0.001(2) 0.012(2) -0.006(2)
C53N 0.088(2) 0.096(2) 0.090(3) -0.001(2) 0.012(2) -0.006(2)
C54N 0.088(2) 0.096(2) 0.090(2) -0.001(2) 0.011(2) -0.006(2)
C55N 0.088(2) 0.096(2) 0.091(3) -0.001(2) 0.012(2) -0.006(2)
C56N 0.088(2) 0.096(2) 0.091(3) -0.001(2) 0.012(2) -0.006(2)
C61N 0.088(2) 0.097(3) 0.091(3) -0.001(2) 0.012(3) -0.006(2)
C62N 0.088(3) 0.097(3) 0.091(3) -0.001(2) 0.012(3) -0.006(2)
C63N 0.088(3) 0.096(3) 0.091(3) -0.001(2) 0.012(3) -0.006(2)
C64N 0.088(3) 0.096(3) 0.091(3) -0.001(2) 0.012(3) -0.006(2)
N11P 0.098(3) 0.078(3) 0.071(3) -0.005(2) 0.004(3) 0.009(3)
C12P 0.098(3) 0.078(3) 0.071(3) -0.006(2) 0.004(3) 0.009(3)
C13P 0.098(3) 0.078(3) 0.071(3) -0.006(2) 0.004(3) 0.009(3)
C14P 0.098(3) 0.078(3) 0.071(3) -0.006(2) 0.004(3) 0.009(3)
C15P 0.098(3) 0.078(3) 0.071(3) -0.006(2) 0.004(3) 0.009(3)
C16P 0.098(3) 0.078(2) 0.071(3) -0.005(2) 0.004(2) 0.009(2)
N21P 0.099(3) 0.079(2) 0.072(2) -0.005(2) 0.003(2) 0.009(2)
N22P 0.098(3) 0.079(2) 0.072(2) -0.005(2) 0.003(2) 0.009(2)
C23P 0.098(3) 0.078(2) 0.072(2) -0.005(2) 0.004(2) 0.009(2)
C24P 0.099(3) 0.079(2) 0.072(2) -0.005(2) 0.003(2) 0.009(2)
C25P 0.099(3) 0.079(2) 0.072(2) -0.005(2) 0.003(2) 0.009(2)
C26P 0.099(3) 0.079(2) 0.072(2) -0.0040(19) 0.003(2) 0.009(2)
N31P 0.101(3) 0.081(2) 0.073(3) -0.002(2) 0.004(3) 0.009(3)
C32P 0.101(3) 0.081(3) 0.073(3) -0.002(2) 0.004(3) 0.009(3)
C33P 0.101(3) 0.081(3) 0.073(3) -0.002(2) 0.004(3) 0.009(3)
C34P 0.101(3) 0.081(3) 0.073(3) -0.002(2) 0.004(3) 0.009(3)
C35P 0.101(3) 0.081(3) 0.073(2) -0.002(2) 0.004(3) 0.009(3)
C36P 0.101(3) 0.081(2) 0.073(2) -0.002(2) 0.004(2) 0.009(3)
N41P 0.100(3) 0.080(2) 0.072(2) -0.003(2) 0.003(2) 0.009(2)
N42P 0.100(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(2)
C43P 0.100(3) 0.081(2) 0.073(2) -0.002(2) 0.003(2) 0.009(3)
C44P 0.100(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(3)
C45P 0.100(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.008(3)
C46P 0.100(3) 0.080(2) 0.072(2) -0.0030(19) 0.003(2) 0.009(2)
C51P 0.099(2) 0.079(2) 0.072(2) -0.0034(19) 0.003(2) 0.009(2)
C52P 0.099(3) 0.079(2) 0.072(2) -0.0033(19) 0.003(2) 0.009(2)
C53P 0.099(3) 0.079(2) 0.072(2) -0.0032(19) 0.003(2) 0.009(2)
C54P 0.099(2) 0.080(2) 0.072(2) -0.0031(19) 0.003(2) 0.009(2)
C55P 0.099(3) 0.080(2) 0.072(2) -0.0030(19) 0.003(2) 0.009(2)
C56P 0.099(2) 0.079(2) 0.072(2) -0.0031(19) 0.003(2) 0.009(2)
C61P 0.099(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(2)
C62P 0.099(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(3)
C63P 0.099(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(3)
C64P 0.099(3) 0.080(2) 0.073(2) -0.003(2) 0.003(2) 0.009(2)
N11Q 0.098(3) 0.083(3) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
C12Q 0.098(3) 0.083(3) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
C13Q 0.098(3) 0.083(3) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
C14Q 0.098(3) 0.083(3) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
C15Q 0.098(3) 0.083(3) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
C16Q 0.098(3) 0.083(2) 0.102(3) 0.004(2) 0.011(3) -0.014(3)
N21Q 0.098(3) 0.083(2) 0.103(3) 0.006(2) 0.011(3) -0.014(2)
N22Q 0.098(3) 0.083(2) 0.103(3) 0.005(2) 0.011(3) -0.014(3)
C23Q 0.098(3) 0.083(2) 0.103(3) 0.005(2) 0.011(3) -0.014(3)
C24Q 0.098(3) 0.083(2) 0.103(3) 0.005(2) 0.011(3) -0.014(3)
C25Q 0.098(3) 0.083(2) 0.103(3) 0.005(2) 0.011(3) -0.014(3)
C26Q 0.098(3) 0.084(2) 0.104(3) 0.007(2) 0.011(2) -0.014(2)
N31Q 0.096(3) 0.082(2) 0.103(3) 0.008(2) 0.010(3) -0.013(3)
C32Q 0.096(3) 0.083(3) 0.103(3) 0.008(2) 0.010(3) -0.013(3)
C33Q 0.096(3) 0.083(3) 0.103(3) 0.008(2) 0.010(3) -0.013(3)
C34Q 0.096(3) 0.083(3) 0.104(3) 0.007(2) 0.010(3) -0.013(3)
C35Q 0.096(3) 0.083(3) 0.104(3) 0.008(2) 0.010(3) -0.013(3)
C36Q 0.096(3) 0.083(2) 0.104(3) 0.008(2) 0.010(3) -0.013(3)
N41Q 0.096(3) 0.084(2) 0.105(3) 0.008(2) 0.011(2) -0.014(3)
N42Q 0.096(3) 0.083(2) 0.104(3) 0.008(2) 0.011(3) -0.014(3)
C43Q 0.096(3) 0.083(2) 0.104(3) 0.008(2) 0.010(3) -0.014(3)
C44Q 0.096(3) 0.083(2) 0.104(3) 0.008(2) 0.010(3) -0.014(3)
C45Q 0.096(3) 0.083(2) 0.105(3) 0.008(2) 0.011(3) -0.014(3)
C46Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C51Q 0.097(3) 0.084(2) 0.104(3) 0.007(2) 0.011(2) -0.014(2)
C52Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C53Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C54Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C55Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C56Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(2) -0.014(2)
C61Q 0.097(3) 0.084(2) 0.105(3) 0.007(2) 0.011(3) -0.014(3)
C62Q 0.098(3) 0.084(2) 0.105(3) 0.007(2) 0.011(3) -0.014(3)
C63Q 0.098(3) 0.084(2) 0.105(3) 0.007(2) 0.011(3) -0.014(3)
C64Q 0.098(3) 0.084(2) 0.105(3) 0.007(2) 0.011(3) -0.014(3)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11A 2.016(9) . ?
Cu1 N11C 2.066(10) . ?
Cu1 N11D 2.099(10) . ?
Cu1 N22A 2.115(10) . ?
Cu1 N22D 2.179(13) . ?
Cu1 N22C 2.231(12) . ?
Cu2 N11B 2.007(10) . ?
Cu2 N31A 2.021(9) . ?
Cu2 N22B 2.047(10) . ?
Cu2 N11G 2.133(10) . ?
Cu2 N22G 2.271(10) . ?
Cu2 N42A 2.359(9) . ?
Cu3 N31B 1.994(9) . ?
Cu3 N31C 2.040(10) . ?
Cu3 N22K 2.141(12) . ?
Cu3 N42B 2.157(10) . ?
Cu3 N42C 2.232(11) . ?
Cu3 N11K 2.243(11) . ?
Cu4 N11E 1.977(10) . ?
Cu4 O4X 1.99(2) . ?
Cu4 N31D 2.031(10) . ?
Cu4 N22E 2.037(12) . ?
Cu4 N42D 2.140(12) . ?
Cu5 N31E 1.983(11) . ?
Cu5 N11F 2.025(11) . ?
Cu5 N42E 2.077(12) . ?
Cu5 O1S 2.215(18) . ?
Cu5 N22F 2.233(12) . ?
Cu6 N11N 2.027(9) . ?
Cu6 N11Q 2.030(9) . ?
Cu6 N22Q 2.047(10) . ?
Cu6 N31F 2.112(10) . ?
Cu6 N42F 2.311(11) . ?
Cu6 N22N 2.364(10) . ?
Cu7 N11H 2.000(10) . ?
Cu7 N31G 2.026(10) . ?
Cu7 N22H 2.076(12) . ?
Cu7 N42G 2.207(10) . ?
Cu8 N11J 1.995(9) . ?
Cu8 O2S 2.00(2) . ?
Cu8 N31H 2.016(10) . ?
Cu8 N42H 2.020(12) . ?
Cu8 N22J 2.171(9) . ?
Cu9 N31N 2.004(9) . ?
Cu9 N11P 2.018(9) . ?
Cu9 N42N 2.041(10) . ?
Cu9 N31J 2.062(9) . ?
Cu9 N42J 2.345(9) . ?
Cu9 N22P 2.415(9) . ?
Cu10 N31K 1.966(12) . ?
Cu10 N11L 1.996(12) . ?
Cu10 O2E 2.08(2) . ?
Cu10 N42K 2.095(13) . ?
Cu10 N22L 2.176(13) . ?
Cu11 N11M 1.979(10) . ?
Cu11 N31L 2.009(11) . ?
Cu11 N42L 2.031(13) . ?
Cu11 N22M 2.200(12) . ?
Cu12 N42P 2.015(9) . ?
Cu12 N31P 2.022(9) . ?
Cu12 N31Q 2.029(10) . ?
Cu12 N31M 2.094(9) . ?
Cu12 N42M 2.310(12) . ?
Cu12 N42Q 2.326(10) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C23A 1.334(12) . ?
N21A C25A 1.4200 . ?
N21A N22A 1.4200 . ?
N21A C26A 1.437(19) . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.530(18) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C43A 1.385(12) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N41A C46A 1.457(19) . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.547(18) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C23B 1.274(14) . ?
N21B C26B 1.42(2) . ?
N21B C25B 1.4200 . ?
N21B N22B 1.4200 . ?
N22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
C24B C25B 1.4200 . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C51B 1.582(18) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C43B 1.358(13) . ?
N41B N42B 1.4200 . ?
N41B C45B 1.4200 . ?
N41B C46B 1.434(19) . ?
N42B C43B 1.4200 . ?
C43B C44B 1.4200 . ?
C44B C45B 1.4200 . ?
C44B H44B 0.9500 . ?
C45B H45B 0.9500 . ?
C46B C54B 1.473(18) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C64B 1.3900 . ?
C56B C61B 1.3900 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C C23C 1.394(14) . ?
N21C C26C 1.41(2) . ?
N21C N22C 1.4200 . ?
N21C C25C 1.4200 . ?
N22C C23C 1.4200 . ?
C23C C24C 1.4200 . ?
C24C C25C 1.4200 . ?
C24C H24C 0.9500 . ?
C25C H25C 0.9500 . ?
C26C C51C 1.52(2) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
N31C C32C 1.3900 . ?
N31C C36C 1.3900 . ?
C32C C33C 1.3900 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3900 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3900 . ?
C34C H34C 0.9500 . ?
C35C C36C 1.3900 . ?
C35C H35C 0.9500 . ?
C36C C43C 1.416(16) . ?
N41C N42C 1.4200 . ?
N41C C45C 1.4200 . ?
N41C C46C 1.436(15) . ?
N42C C43C 1.4200 . ?
C43C C44C 1.4200 . ?
C44C C45C 1.4200 . ?
C44C H44C 0.9500 . ?
C45C H45C 0.9500 . ?
C46C C54C 1.531(14) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C51C C52C 1.3900 . ?
C51C C56C 1.3900 . ?
C52C C53C 1.3900 . ?
C52C H52C 0.9500 . ?
C53C C54C 1.3900 . ?
C53C H53C 0.9500 . ?
C54C C55C 1.3900 . ?
C55C C56C 1.3900 . ?
C55C C64C 1.3900 . ?
C56C C61C 1.3900 . ?
C61C C62C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C H64C 0.9500 . ?
N11D C12D 1.3900 . ?
N11D C16D 1.3900 . ?
C12D C13D 1.3900 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.3900 . ?
C13D H13D 0.9500 . ?
C14D C15D 1.3900 . ?
C14D H14D 0.9500 . ?
C15D C16D 1.3900 . ?
C15D H15D 0.9500 . ?
C16D C23D 1.327(15) . ?
N21D N22D 1.4200 . ?
N21D C25D 1.4200 . ?
N21D C26D 1.479(15) . ?
N22D C23D 1.4200 . ?
C23D C24D 1.4200 . ?
C24D C25D 1.4200 . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C51D 1.540(15) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
N31D C32D 1.3900 . ?
N31D C36D 1.3900 . ?
C32D C33D 1.3900 . ?
C32D H32D 0.9500 . ?
C33D C34D 1.3900 . ?
C33D H33D 0.9500 . ?
C34D C35D 1.3900 . ?
C34D H34D 0.9500 . ?
C35D C36D 1.3900 . ?
C35D H35D 0.9500 . ?
C36D C43D 1.381(15) . ?
N41D N42D 1.4200 . ?
N41D C45D 1.4200 . ?
N41D C46D 1.461(15) . ?
N42D C43D 1.4200 . ?
C43D C44D 1.4200 . ?
C44D C45D 1.4200 . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.502(15) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C51D C52D 1.3900 . ?
C51D C56D 1.3900 . ?
C52D C53D 1.3900 . ?
C52D H52D 0.9500 . ?
C53D C54D 1.3900 . ?
C53D H53D 0.9500 . ?
C54D C55D 1.3900 . ?
C55D C56D 1.3900 . ?
C55D C64D 1.3900 . ?
C56D C61D 1.3900 . ?
C61D C62D 1.3900 . ?
C61D H61D 0.9500 . ?
C62D C63D 1.3900 . ?
C62D H62D 0.9500 . ?
C63D C64D 1.3900 . ?
C63D H63D 0.9500 . ?
C64D H64D 0.9500 . ?
N11E C12E 1.3900 . ?
N11E C16E 1.3900 . ?
C12E C13E 1.3900 . ?
C12E H12E 0.9500 . ?
C13E C14E 1.3900 . ?
C13E H13E 0.9500 . ?
C14E C15E 1.3900 . ?
C14E H14E 0.9500 . ?
C15E C16E 1.3900 . ?
C15E H15E 0.9500 . ?
C16E C23E 1.352(16) . ?
N21E C25E 1.4200 . ?
N21E N22E 1.4200 . ?
N21E C26E 1.436(15) . ?
N22E C23E 1.4200 . ?
C23E C24E 1.4200 . ?
C24E C25E 1.4200 . ?
C24E H24E 0.9500 . ?
C25E H25E 0.9500 . ?
C26E C51E 1.503(15) . ?
C26E H26I 0.9900 . ?
C26E H26J 0.9900 . ?
N31E C32E 1.3900 . ?
N31E C36E 1.3900 . ?
C32E C33E 1.3900 . ?
C32E H32E 0.9500 . ?
C33E C34E 1.3900 . ?
C33E H33E 0.9500 . ?
C34E C35E 1.3900 . ?
C34E H34E 0.9500 . ?
C35E C36E 1.3900 . ?
C35E H35E 0.9500 . ?
C36E C43E 1.385(15) . ?
N41E C45E 1.4200 . ?
N41E N42E 1.4200 . ?
N41E C46E 1.55(2) . ?
N42E C43E 1.4200 . ?
C43E C44E 1.4200 . ?
C44E C45E 1.4200 . ?
C44E H44E 0.9500 . ?
C45E H45E 0.9500 . ?
C46E C54E 1.41(2) . ?
C46E H46I 0.9900 . ?
C46E H46J 0.9900 . ?
C51E C52E 1.3900 . ?
C51E C56E 1.3900 . ?
C52E C53E 1.3900 . ?
C52E H52E 0.9500 . ?
C53E C54E 1.3900 . ?
C53E H53E 0.9500 . ?
C54E C55E 1.3900 . ?
C55E C56E 1.3900 . ?
C55E C64E 1.3900 . ?
C56E C61E 1.3900 . ?
C61E C62E 1.3900 . ?
C61E H61E 0.9500 . ?
C62E C63E 1.3900 . ?
C62E H62E 0.9500 . ?
C63E C64E 1.3900 . ?
C63E H63E 0.9500 . ?
C64E H64E 0.9500 . ?
N11F C12F 1.3900 . ?
N11F C16F 1.3900 . ?
C12F C13F 1.3900 . ?
C12F H12F 0.9500 . ?
C13F C14F 1.3900 . ?
C13F H13F 0.9500 . ?
C14F C15F 1.3900 . ?
C14F H14F 0.9500 . ?
C15F C16F 1.3900 . ?
C15F H15F 0.9500 . ?
C16F C23F 1.314(15) . ?
N21F C25F 1.4200 . ?
N21F N22F 1.4200 . ?
N21F C26F 1.428(15) . ?
N22F C23F 1.4200 . ?
C23F C24F 1.4200 . ?
C24F C25F 1.4200 . ?
C24F H24F 0.9500 . ?
C25F H25F 0.9500 . ?
C26F C51F 1.517(15) . ?
C26F H26K 0.9900 . ?
C26F H26L 0.9900 . ?
N31F C32F 1.3900 . ?
N31F C36F 1.3900 . ?
C32F C33F 1.3900 . ?
C32F H32F 0.9500 . ?
C33F C34F 1.3900 . ?
C33F H33F 0.9500 . ?
C34F C35F 1.3900 . ?
C34F H34F 0.9500 . ?
C35F C36F 1.3900 . ?
C35F H35F 0.9500 . ?
C36F C43F 1.405(14) . ?
N41F N42F 1.4200 . ?
N41F C45F 1.4200 . ?
N41F C46F 1.451(15) . ?
N42F C43F 1.4200 . ?
C43F C44F 1.4200 . ?
C44F C45F 1.4200 . ?
C44F H44F 0.9500 . ?
C45F H45F 0.9500 . ?
C46F C54F 1.526(15) . ?
C46F H46K 0.9900 . ?
C46F H46L 0.9900 . ?
C51F C52F 1.3900 . ?
C51F C56F 1.3900 . ?
C52F C53F 1.3900 . ?
C52F H52F 0.9500 . ?
C53F C54F 1.3900 . ?
C53F H53F 0.9500 . ?
C54F C55F 1.3900 . ?
C55F C56F 1.3900 . ?
C55F C64F 1.3900 . ?
C56F C61F 1.3900 . ?
C61F C62F 1.3900 . ?
C61F H61F 0.9500 . ?
C62F C63F 1.3900 . ?
C62F H62F 0.9500 . ?
C63F C64F 1.3900 . ?
C63F H63F 0.9500 . ?
C64F H64F 0.9500 . ?
N11G C12G 1.3900 . ?
N11G C16G 1.3900 . ?
C12G C13G 1.3900 . ?
C12G H12G 0.9500 . ?
C13G C14G 1.3900 . ?
C13G H13G 0.9500 . ?
C14G C15G 1.3900 . ?
C14G H14G 0.9500 . ?
C15G C16G 1.3900 . ?
C15G H15G 0.9500 . ?
C16G C23G 1.384(12) . ?
N21G N22G 1.4200 . ?
N21G C25G 1.4200 . ?
N21G C26G 1.429(14) . ?
N22G C23G 1.4200 . ?
C23G C24G 1.4200 . ?
C24G C25G 1.4200 . ?
C24G H24G 0.9500 . ?
C25G H25G 0.9500 . ?
C26G C51G 1.527(15) . ?
C26G H26M 0.9900 . ?
C26G H26N 0.9900 . ?
N31G C32G 1.3900 . ?
N31G C36G 1.3900 . ?
C32G C33G 1.3900 . ?
C32G H32G 0.9500 . ?
C33G C34G 1.3900 . ?
C33G H33G 0.9500 . ?
C34G C35G 1.3900 . ?
C34G H34G 0.9500 . ?
C35G C36G 1.3900 . ?
C35G H35G 0.9500 . ?
C36G C43G 1.431(13) . ?
N41G C46G 1.311(19) . ?
N41G N42G 1.4200 . ?
N41G C45G 1.4200 . ?
N42G C43G 1.4200 . ?
C43G C44G 1.4200 . ?
C44G C45G 1.4200 . ?
C44G H44G 0.9500 . ?
C45G H45G 0.9500 . ?
C46G C54G 1.55(2) . ?
C46G H46M 0.9900 . ?
C46G H46N 0.9900 . ?
C51G C52G 1.3900 . ?
C51G C56G 1.3900 . ?
C52G C53G 1.3900 . ?
C52G H52G 0.9500 . ?
C53G C54G 1.3900 . ?
C53G H53G 0.9500 . ?
C54G C55G 1.3900 . ?
C55G C56G 1.3900 . ?
C55G C64G 1.3900 . ?
C56G C61G 1.3900 . ?
C61G C62G 1.3900 . ?
C61G H61G 0.9500 . ?
C62G C63G 1.3900 . ?
C62G H62G 0.9500 . ?
C63G C64G 1.3900 . ?
C63G H63G 0.9500 . ?
C64G H64G 0.9500 . ?
N11H C12H 1.3900 . ?
N11H C16H 1.3900 . ?
C12H C13H 1.3900 . ?
C12H H12H 0.9500 . ?
C13H C14H 1.3900 . ?
C13H H13H 0.9500 . ?
C14H C15H 1.3900 . ?
C14H H14H 0.9500 . ?
C15H C16H 1.3900 . ?
C15H H15H 0.9500 . ?
C16H C23H 1.389(15) . ?
N21H N22H 1.4200 . ?
N21H C25H 1.4200 . ?
N21H C26H 1.44(2) . ?
N22H C23H 1.4200 . ?
C23H C24H 1.4200 . ?
C24H C25H 1.4200 . ?
C24H H24H 0.9500 . ?
C25H H25H 0.9500 . ?
C26H C51H 1.564(19) . ?
C26H H26O 0.9900 . ?
C26H H26P 0.9900 . ?
N31H C32H 1.3900 . ?
N31H C36H 1.3900 . ?
C32H C33H 1.3900 . ?
C32H H32H 0.9500 . ?
C33H C34H 1.3900 . ?
C33H H33H 0.9500 . ?
C34H C35H 1.3900 . ?
C34H H34H 0.9500 . ?
C35H C36H 1.3900 . ?
C35H H35H 0.9500 . ?
C36H C43H 1.352(15) . ?
N41H C46H 1.354(19) . ?
N41H N42H 1.4200 . ?
N41H C45H 1.4200 . ?
N42H C43H 1.4200 . ?
C43H C44H 1.4200 . ?
C44H C45H 1.4200 . ?
C44H H44H 0.9500 . ?
C45H H45H 0.9500 . ?
C46H C54H 1.501(18) . ?
C46H H46O 0.9900 . ?
C46H H46P 0.9900 . ?
C51H C52H 1.3900 . ?
C51H C56H 1.3900 . ?
C52H C53H 1.3900 . ?
C52H H52H 0.9500 . ?
C53H C54H 1.3900 . ?
C53H H53H 0.9500 . ?
C54H C55H 1.3900 . ?
C55H C56H 1.3900 . ?
C55H C64H 1.3900 . ?
C56H C61H 1.3900 . ?
C61H C62H 1.3900 . ?
C61H H61H 0.9500 . ?
C62H C63H 1.3900 . ?
C62H H62H 0.9500 . ?
C63H C64H 1.3900 . ?
C63H H63H 0.9500 . ?
C64H H64H 0.9500 . ?
N11J C12J 1.3900 . ?
N11J C16J 1.3900 . ?
C12J C13J 1.3900 . ?
C12J H12J 0.9500 . ?
C13J C14J 1.3900 . ?
C13J H13J 0.9500 . ?
C14J C15J 1.3900 . ?
C14J H14J 0.9500 . ?
C15J C16J 1.3900 . ?
C15J H15J 0.9500 . ?
C16J C23J 1.307(13) . ?
N21J C26J 1.381(18) . ?
N21J C25J 1.4200 . ?
N21J N22J 1.4200 . ?
N22J C23J 1.4200 . ?
C23J C24J 1.4200 . ?
C24J C25J 1.4200 . ?
C24J H24J 0.9500 . ?
C25J H25J 0.9500 . ?
C26J C51J 1.49(2) . ?
C26J H26Q 0.9900 . ?
C26J H26R 0.9900 . ?
N31J C32J 1.3900 . ?
N31J C36J 1.3900 . ?
C32J C33J 1.3900 . ?
C32J H32J 0.9500 . ?
C33J C34J 1.3900 . ?
C33J H33J 0.9500 . ?
C34J C35J 1.3900 . ?
C34J H34J 0.9500 . ?
C35J C36J 1.3900 . ?
C35J H35J 0.9500 . ?
C36J C43J 1.330(11) . ?
N41J N42J 1.4200 . ?
N41J C45J 1.4200 . ?
N41J C46J 1.442(14) . ?
N42J C43J 1.4200 . ?
C43J C44J 1.4200 . ?
C44J C45J 1.4200 . ?
C44J H44J 0.9500 . ?
C45J H45J 0.9500 . ?
C46J C54J 1.549(19) . ?
C46J H46Q 0.9900 . ?
C46J H46R 0.9900 . ?
C51J C52J 1.3900 . ?
C51J C56J 1.3900 . ?
C52J C53J 1.3900 . ?
C52J H52J 0.9500 . ?
C53J C54J 1.3900 . ?
C53J H53J 0.9500 . ?
C54J C55J 1.3900 . ?
C55J C56J 1.3900 . ?
C55J C64J 1.3900 . ?
C56J C61J 1.3900 . ?
C61J C62J 1.3900 . ?
C61J H61J 0.9500 . ?
C62J C63J 1.3900 . ?
C62J H62J 0.9500 . ?
C63J C64J 1.3900 . ?
C63J H63J 0.9500 . ?
C64J H64J 0.9500 . ?
N11K C12K 1.3900 . ?
N11K C16K 1.3900 . ?
C12K C13K 1.3900 . ?
C12K H12K 0.9500 . ?
C13K C14K 1.3900 . ?
C13K H13K 0.9500 . ?
C14K C15K 1.3900 . ?
C14K H14K 0.9500 . ?
C15K C16K 1.3900 . ?
C15K H15K 0.9500 . ?
C16K C23K 1.271(15) . ?
N21K C25K 1.4200 . ?
N21K N22K 1.4200 . ?
N21K C26K 1.469(15) . ?
N22K C23K 1.4200 . ?
C23K C24K 1.4200 . ?
C24K C25K 1.4200 . ?
C24K H24K 0.9500 . ?
C25K H25K 0.9500 . ?
C26K C51K 1.544(10) . ?
C26K H26S 0.9900 . ?
C26K H26T 0.9900 . ?
N31K C32K 1.3900 . ?
N31K C36K 1.3900 . ?
C32K C33K 1.3900 . ?
C32K H32K 0.9500 . ?
C33K C34K 1.3900 . ?
C33K H33K 0.9500 . ?
C34K C35K 1.3900 . ?
C34K H34K 0.9500 . ?
C35K C36K 1.3900 . ?
C35K H35K 0.9500 . ?
C36K C43K 1.434(17) . ?
N41K N42K 1.4200 . ?
N41K C45K 1.4200 . ?
N41K C46K 1.458(15) . ?
N42K C43K 1.4200 . ?
C43K C44K 1.4200 . ?
C44K C45K 1.4200 . ?
C44K H44K 0.9500 . ?
C45K H45K 0.9500 . ?
C46K C54K 1.542(11) . ?
C46K H46S 0.9900 . ?
C46K H46T 0.9900 . ?
C51K C52K 1.3900 . ?
C51K C56K 1.3900 . ?
C52K C53K 1.3900 . ?
C52K H52K 0.9500 . ?
C53K C54K 1.3900 . ?
C53K H53K 0.9500 . ?
C54K C55K 1.3900 . ?
C55K C56K 1.3900 . ?
C55K C64K 1.3900 . ?
C56K C61K 1.3900 . ?
C61K C62K 1.3900 . ?
C61K H61K 0.9500 . ?
C62K C63K 1.3900 . ?
C62K H62K 0.9500 . ?
C63K C64K 1.3900 . ?
C63K H63K 0.9500 . ?
C64K H64K 0.9500 . ?
N11L C12L 1.3900 . ?
N11L C16L 1.3900 . ?
C12L C13L 1.3900 . ?
C12L H12L 0.9500 . ?
C13L C14L 1.3900 . ?
C13L H13L 0.9500 . ?
C14L C15L 1.3900 . ?
C14L H14L 0.9500 . ?
C15L C16L 1.3900 . ?
C15L H15L 0.9500 . ?
C16L C23L 1.324(16) . ?
N21L C25L 1.4200 . ?
N21L N22L 1.4200 . ?
N21L C26L 1.44(2) . ?
N22L C23L 1.4200 . ?
C23L C24L 1.4200 . ?
C24L C25L 1.4200 . ?
C24L H24L 0.9500 . ?
C25L H25L 0.9500 . ?
C26L C51L 1.42(2) . ?
C26L H26U 0.9900 . ?
C26L H26V 0.9900 . ?
N31L C32L 1.3900 . ?
N31L C36L 1.3900 . ?
C32L C33L 1.3900 . ?
C32L H32L 0.9500 . ?
C33L C34L 1.3900 . ?
C33L H33L 0.9500 . ?
C34L C35L 1.3900 . ?
C34L H34L 0.9500 . ?
C35L C36L 1.3900 . ?
C35L H35L 0.9500 . ?
C36L C43L 1.328(16) . ?
N41L C46L 1.40(2) . ?
N41L C45L 1.4200 . ?
N41L N42L 1.4200 . ?
N42L C43L 1.4200 . ?
C43L C44L 1.4200 . ?
C44L C45L 1.4200 . ?
C44L H44L 0.9500 . ?
C45L H45L 0.9500 . ?
C46L C54L 1.491(16) . ?
C46L H46U 0.9900 . ?
C46L H46V 0.9900 . ?
C51L C52L 1.3900 . ?
C51L C56L 1.3900 . ?
C52L C53L 1.3900 . ?
C52L H52L 0.9500 . ?
C53L C54L 1.3900 . ?
C53L H53L 0.9500 . ?
C54L C55L 1.3900 . ?
C55L C56L 1.3900 . ?
C55L C64L 1.3900 . ?
C56L C61L 1.3900 . ?
C61L C62L 1.3900 . ?
C61L H61L 0.9500 . ?
C62L C63L 1.3900 . ?
C62L H62L 0.9500 . ?
C63L C64L 1.3900 . ?
C63L H63L 0.9500 . ?
C64L H64L 0.9500 . ?
N11M C12M 1.3900 . ?
N11M C16M 1.3900 . ?
C12M C13M 1.3900 . ?
C12M H12M 0.9500 . ?
C13M C14M 1.3900 . ?
C13M H13M 0.9500 . ?
C14M C15M 1.3900 . ?
C14M H14M 0.9500 . ?
C15M C16M 1.3900 . ?
C15M H15M 0.9500 . ?
C16M C23M 1.332(14) . ?
N21M N22M 1.4200 . ?
N21M C25M 1.4200 . ?
N21M C26M 1.445(15) . ?
N22M C23M 1.4200 . ?
C23M C24M 1.4200 . ?
C24M C25M 1.4200 . ?
C24M H24M 0.9500 . ?
C25M H25M 0.9500 . ?
C26M C51M 1.58(2) . ?
C26M H261 0.9900 . ?
C26M H262 0.9900 . ?
N31M C32M 1.3900 . ?
N31M C36M 1.3900 . ?
C32M C33M 1.3900 . ?
C32M H32M 0.9500 . ?
C33M C34M 1.3900 . ?
C33M H33M 0.9500 . ?
C34M C35M 1.3900 . ?
C34M H34M 0.9500 . ?
C35M C36M 1.3900 . ?
C35M H35M 0.9500 . ?
C36M C43M 1.374(14) . ?
N41M N42M 1.4200 . ?
N41M C45M 1.4200 . ?
N41M C46M 1.421(14) . ?
N42M C43M 1.4200 . ?
C43M C44M 1.4200 . ?
C44M C45M 1.4200 . ?
C44M H44M 0.9500 . ?
C45M H45M 0.9500 . ?
C46M C54M 1.524(15) . ?
C46M H461 0.9900 . ?
C46M H462 0.9900 . ?
C51M C52M 1.3900 . ?
C51M C56M 1.3900 . ?
C52M C53M 1.3900 . ?
C52M H52M 0.9500 . ?
C53M C54M 1.3900 . ?
C53M H53M 0.9500 . ?
C54M C55M 1.3900 . ?
C55M C56M 1.3900 . ?
C55M C64M 1.3900 . ?
C56M C61M 1.3900 . ?
C61M C62M 1.3900 . ?
C61M H61M 0.9500 . ?
C62M C63M 1.3900 . ?
C62M H62M 0.9500 . ?
C63M C64M 1.3900 . ?
C63M H63M 0.9500 . ?
C64M H64M 0.9500 . ?
N11N C12N 1.3900 . ?
N11N C16N 1.3900 . ?
C12N C13N 1.3900 . ?
C12N H12N 0.9500 . ?
C13N C14N 1.3900 . ?
C13N H13N 0.9500 . ?
C14N C15N 1.3900 . ?
C14N H14N 0.9500 . ?
C15N C16N 1.3900 . ?
C15N H15N 0.9500 . ?
C16N C23N 1.365(13) . ?
N21N C26N 1.414(14) . ?
N21N C25N 1.4200 . ?
N21N N22N 1.4200 . ?
N22N C23N 1.4200 . ?
C23N C24N 1.4200 . ?
C24N C25N 1.4200 . ?
C24N H24N 0.9500 . ?
C25N H25N 0.9500 . ?
C26N C51N 1.523(14) . ?
C26N H263 0.9900 . ?
C26N H264 0.9900 . ?
N31N C32N 1.3900 . ?
N31N C36N 1.3900 . ?
C32N C33N 1.3900 . ?
C32N H32N 0.9500 . ?
C33N C34N 1.3900 . ?
C33N H33N 0.9500 . ?
C34N C35N 1.3900 . ?
C34N H34N 0.9500 . ?
C35N C36N 1.3900 . ?
C35N H35N 0.9500 . ?
C36N C43N 1.332(13) . ?
N41N N42N 1.4200 . ?
N41N C45N 1.4200 . ?
N41N C46N 1.448(14) . ?
N42N C43N 1.4200 . ?
C43N C44N 1.4200 . ?
C44N C45N 1.4200 . ?
C44N H44N 0.9500 . ?
C45N H45N 0.9500 . ?
C46N C54N 1.569(14) . ?
C46N H463 0.9900 . ?
C46N H464 0.9900 . ?
C51N C52N 1.3900 . ?
C51N C56N 1.3900 . ?
C52N C53N 1.3900 . ?
C52N H52N 0.9500 . ?
C53N C54N 1.3900 . ?
C53N H53N 0.9500 . ?
C54N C55N 1.3900 . ?
C55N C56N 1.3900 . ?
C55N C64N 1.3900 . ?
C56N C61N 1.3900 . ?
C61N C62N 1.3900 . ?
C61N H61N 0.9500 . ?
C62N C63N 1.3900 . ?
C62N H62N 0.9500 . ?
C63N C64N 1.3900 . ?
C63N H63N 0.9500 . ?
C64N H64N 0.9500 . ?
N11P C12P 1.3900 . ?
N11P C16P 1.3900 . ?
C12P C13P 1.3900 . ?
C12P H12P 0.9500 . ?
C13P C14P 1.3900 . ?
C13P H13P 0.9500 . ?
C14P C15P 1.3900 . ?
C14P H14P 0.9500 . ?
C15P C16P 1.3900 . ?
C15P H15P 0.9500 . ?
C16P C23P 1.378(12) . ?
N21P C26P 1.407(18) . ?
N21P N22P 1.4200 . ?
N21P C25P 1.4200 . ?
N22P C23P 1.4200 . ?
C23P C24P 1.4200 . ?
C24P C25P 1.4200 . ?
C24P H24P 0.9500 . ?
C25P H25P 0.9500 . ?
C26P C51P 1.549(18) . ?
C26P H265 0.9900 . ?
C26P H266 0.9900 . ?
N31P C32P 1.3900 . ?
N31P C36P 1.3900 . ?
C32P C33P 1.3900 . ?
C32P H32P 0.9500 . ?
C33P C34P 1.3900 . ?
C33P H33P 0.9500 . ?
C34P C35P 1.3900 . ?
C34P H34P 0.9500 . ?
C35P C36P 1.3900 . ?
C35P H35P 0.9500 . ?
C36P C43P 1.333(12) . ?
N41P N42P 1.4200 . ?
N41P C45P 1.4200 . ?
N41P C46P 1.432(18) . ?
N42P C43P 1.4200 . ?
C43P C44P 1.4200 . ?
C44P C45P 1.4200 . ?
C44P H44P 0.9500 . ?
C45P H45P 0.9500 . ?
C46P C54P 1.473(18) . ?
C46P H465 0.9900 . ?
C46P H466 0.9900 . ?
C51P C52P 1.3900 . ?
C51P C56P 1.3900 . ?
C52P C53P 1.3900 . ?
C52P H52P 0.9500 . ?
C53P C54P 1.3900 . ?
C53P H53P 0.9500 . ?
C54P C55P 1.3900 . ?
C55P C56P 1.3900 . ?
C55P C64P 1.3900 . ?
C56P C61P 1.3900 . ?
C61P C62P 1.3900 . ?
C61P H61P 0.9500 . ?
C62P C63P 1.3900 . ?
C62P H62P 0.9500 . ?
C63P C64P 1.3900 . ?
C63P H63P 0.9500 . ?
C64P H64P 0.9500 . ?
N11Q C12Q 1.3900 . ?
N11Q C16Q 1.3900 . ?
C12Q C13Q 1.3900 . ?
C12Q H12Q 0.9500 . ?
C13Q C14Q 1.3900 . ?
C13Q H13Q 0.9500 . ?
C14Q C15Q 1.3900 . ?
C14Q H14Q 0.9500 . ?
C15Q C16Q 1.3900 . ?
C15Q H15Q 0.9500 . ?
C16Q C23Q 1.337(13) . ?
N21Q C26Q 1.391(19) . ?
N21Q C25Q 1.4200 . ?
N21Q N22Q 1.4200 . ?
N22Q C23Q 1.4200 . ?
C23Q C24Q 1.4200 . ?
C24Q C25Q 1.4200 . ?
C24Q H24Q 0.9500 . ?
C25Q H25Q 0.9500 . ?
C26Q C51Q 1.560(14) . ?
C26Q H267 0.9900 . ?
C26Q H268 0.9900 . ?
N31Q C32Q 1.3900 . ?
N31Q C36Q 1.3900 . ?
C32Q C33Q 1.3900 . ?
C32Q H32Q 0.9500 . ?
C33Q C34Q 1.3900 . ?
C33Q H33Q 0.9500 . ?
C34Q C35Q 1.3900 . ?
C34Q H34Q 0.9500 . ?
C35Q C36Q 1.3900 . ?
C35Q H35Q 0.9500 . ?
C36Q C43Q 1.385(13) . ?
N41Q C45Q 1.4200 . ?
N41Q N42Q 1.4200 . ?
N41Q C46Q 1.443(19) . ?
N42Q C43Q 1.4200 . ?
C43Q C44Q 1.4200 . ?
C44Q C45Q 1.4200 . ?
C44Q H44Q 0.9500 . ?
C45Q H45Q 0.9500 . ?
C46Q C54Q 1.555(14) . ?
C46Q H467 0.9900 . ?
C46Q H468 0.9900 . ?
C51Q C52Q 1.3900 . ?
C51Q C56Q 1.3900 . ?
C52Q C53Q 1.3900 . ?
C52Q H52Q 0.9500 . ?
C53Q C54Q 1.3900 . ?
C53Q H53Q 0.9500 . ?
C54Q C55Q 1.3900 . ?
C55Q C56Q 1.3900 . ?
C55Q C64Q 1.3900 . ?
C56Q C61Q 1.3900 . ?
C61Q C62Q 1.3900 . ?
C61Q H61Q 0.9500 . ?
C62Q C63Q 1.3900 . ?
C62Q H62Q 0.9500 . ?
C63Q C64Q 1.3900 . ?
C63Q H63Q 0.9500 . ?
C64Q H64Q 0.9500 . ?
Cl1A O4A 1.421(11) . ?
Cl1A O3A 1.437(11) . ?
Cl1A O5A 1.451(11) . ?
Cl1A O2A 1.457(11) . ?
Cl1B O3B 1.439(10) . ?
Cl1B O4B 1.440(10) . ?
Cl1B O5B 1.450(10) . ?
Cl1B O2B 1.456(10) . ?
Cl1C O5C 1.429(14) . ?
Cl1C O2C 1.432(14) . ?
Cl1C O3C 1.446(14) . ?
Cl1C O4C 1.449(14) . ?
Cl1D O3D 1.357(17) . ?
Cl1D O2D 1.423(17) . ?
Cl1D O5D 1.429(17) . ?
Cl1D O4D 1.431(17) . ?
Cl1E O5E 1.360(16) . ?
Cl1E O2E 1.415(16) . ?
Cl1E O4E 1.467(16) . ?
Cl1E O3E 1.481(16) . ?
Cl1F O4F 1.400(14) . ?
Cl1F O2F 1.412(14) . ?
Cl1F O5F 1.446(13) . ?
Cl1F O3F 1.459(13) . ?
Cl1G O2G 1.397(13) . ?
Cl1G O3G 1.413(12) . ?
Cl1G O4G 1.447(12) . ?
Cl1G O5G 1.492(12) . ?
Cl1H O3H 1.416(15) . ?
Cl1H O4H 1.446(15) . ?
Cl1H O2H 1.446(15) . ?
Cl1H O5H 1.489(15) . ?
Cl1J O2J 1.380(13) . ?
Cl1J O3J 1.412(13) . ?
Cl1J O4J 1.417(13) . ?
Cl1J O5J 1.465(13) . ?
Cl1K O3K 1.426(12) . ?
Cl1K O4K 1.444(11) . ?
Cl1K O2K 1.464(11) . ?
Cl1K O5K 1.468(12) . ?
Cl1L O4L 1.382(16) . ?
Cl1L O3L 1.425(16) . ?
Cl1L O2L 1.430(16) . ?
Cl1L O5L 1.444(16) . ?
Cl1M O3M 1.408(12) . ?
Cl1M O2M 1.424(12) . ?
Cl1M O4M 1.436(12) . ?
Cl1M O5M 1.452(12) . ?
Cl1N O3N 1.419(11) . ?
Cl1N O5N 1.422(12) . ?
Cl1N O2N 1.423(12) . ?
Cl1N O4N 1.445(12) . ?
Cl1P O4P 1.399(10) . ?
Cl1P O3P 1.446(10) . ?
Cl1P O2P 1.448(10) . ?
Cl1P O5P 1.453(10) . ?
Cl1Q O4Q 1.331(15) . ?
Cl1Q O2Q 1.362(15) . ?
Cl1Q O3Q 1.387(15) . ?
Cl1Q O5Q 1.416(15) . ?
Cl1R O2R 1.405(11) . ?
Cl1R O5R 1.406(10) . ?
Cl1R O4R 1.427(11) . ?
Cl1R O3R 1.450(11) . ?
Cl1T O2T 1.382(12) . ?
Cl1T O3T 1.410(12) . ?
Cl1T O4T 1.418(12) . ?
Cl1T O5T 1.428(12) . ?
Cl1U O5U 1.392(11) . ?
Cl1U O3U 1.415(11) . ?
Cl1U O4U 1.421(11) . ?
Cl1U O2U 1.426(11) . ?
Cl1V O3V 1.392(12) . ?
Cl1V O5V 1.400(11) . ?
Cl1V O4V 1.423(12) . ?
Cl1V O2V 1.450(12) . ?
Cl1X O4X 1.410(16) . ?
Cl1X O5X 1.416(16) . ?
Cl1X O3X 1.462(17) . ?
Cl1X O2X 1.506(17) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11A Cu1 N11C 173.7(6) . . ?
N11A Cu1 N11D 95.0(5) . . ?
N11C Cu1 N11D 90.7(5) . . ?
N11A Cu1 N22A 77.9(5) . . ?
N11C Cu1 N22A 96.6(5) . . ?
N11D Cu1 N22A 172.1(5) . . ?
N11A Cu1 N22D 90.1(5) . . ?
N11C Cu1 N22D 93.7(6) . . ?
N11D Cu1 N22D 77.0(6) . . ?
N22A Cu1 N22D 99.6(5) . . ?
N11A Cu1 N22C 99.0(5) . . ?
N11C Cu1 N22C 78.5(6) . . ?
N11D Cu1 N22C 88.7(6) . . ?
N22A Cu1 N22C 95.5(5) . . ?
N22D Cu1 N22C 163.8(5) . . ?
N11B Cu2 N31A 171.8(5) . . ?
N11B Cu2 N22B 76.6(6) . . ?
N31A Cu2 N22B 99.7(5) . . ?
N11B Cu2 N11G 97.9(6) . . ?
N31A Cu2 N11G 86.3(4) . . ?
N22B Cu2 N11G 172.7(5) . . ?
N11B Cu2 N22G 91.0(5) . . ?
N31A Cu2 N22G 96.9(5) . . ?
N22B Cu2 N22G 100.6(5) . . ?
N11G Cu2 N22G 74.4(5) . . ?
N11B Cu2 N42A 96.1(4) . . ?
N31A Cu2 N42A 76.7(5) . . ?
N22B Cu2 N42A 93.5(4) . . ?
N11G Cu2 N42A 91.9(5) . . ?
N22G Cu2 N42A 165.3(4) . . ?
N31B Cu3 N31C 174.5(6) . . ?
N31B Cu3 N22K 92.5(6) . . ?
N31C Cu3 N22K 92.0(5) . . ?
N31B Cu3 N42B 79.2(6) . . ?
N31C Cu3 N42B 97.5(5) . . ?
N22K Cu3 N42B 160.5(6) . . ?
N31B Cu3 N42C 97.7(5) . . ?
N31C Cu3 N42C 78.1(6) . . ?
N22K Cu3 N42C 103.6(6) . . ?
N42B Cu3 N42C 95.0(4) . . ?
N31B Cu3 N11K 91.1(4) . . ?
N31C Cu3 N11K 93.4(6) . . ?
N22K Cu3 N11K 72.2(7) . . ?
N42B Cu3 N11K 90.2(6) . . ?
N42C Cu3 N11K 170.5(5) . . ?
N11E Cu4 O4X 88.7(8) . . ?
N11E Cu4 N31D 178.0(6) . . ?
O4X Cu4 N31D 89.4(8) . . ?
N11E Cu4 N22E 81.3(7) . . ?
O4X Cu4 N22E 164.0(8) . . ?
N31D Cu4 N22E 100.4(6) . . ?
N11E Cu4 N42D 101.2(6) . . ?
O4X Cu4 N42D 97.4(8) . . ?
N31D Cu4 N42D 79.7(7) . . ?
N22E Cu4 N42D 96.7(5) . . ?
N31E Cu5 N11F 175.0(7) . . ?
N31E Cu5 N42E 81.1(7) . . ?
N11F Cu5 N42E 103.8(6) . . ?
N31E Cu5 O1S 88.3(7) . . ?
N11F Cu5 O1S 86.7(6) . . ?
N42E Cu5 O1S 166.9(7) . . ?
N31E Cu5 N22F 103.9(6) . . ?
N11F Cu5 N22F 76.4(7) . . ?
N42E Cu5 N22F 94.8(5) . . ?
O1S Cu5 N22F 95.3(6) . . ?
N11N Cu6 N11Q 172.3(5) . . ?
N11N Cu6 N22Q 98.0(5) . . ?
N11Q Cu6 N22Q 79.7(6) . . ?
N11N Cu6 N31F 90.1(4) . . ?
N11Q Cu6 N31F 92.9(5) . . ?
N22Q Cu6 N31F 170.5(5) . . ?
N11N Cu6 N42F 95.7(5) . . ?
N11Q Cu6 N42F 92.0(5) . . ?
N22Q Cu6 N42F 99.0(5) . . ?
N31F Cu6 N42F 75.2(6) . . ?
N11N Cu6 N22N 76.1(5) . . ?
N11Q Cu6 N22N 96.8(5) . . ?
N22Q Cu6 N22N 96.6(4) . . ?
N31F Cu6 N22N 90.1(5) . . ?
N42F Cu6 N22N 163.3(5) . . ?
N11H Cu7 N31G 178.7(7) . . ?
N11H Cu7 N22H 80.1(7) . . ?
N31G Cu7 N22H 101.1(6) . . ?
N11H Cu7 N42G 101.7(5) . . ?
N31G Cu7 N42G 78.4(5) . . ?
N22H Cu7 N42G 99.8(5) . . ?
N11J Cu8 O2S 84.8(7) . . ?
N11J Cu8 N31H 177.1(6) . . ?
O2S Cu8 N31H 94.2(8) . . ?
N11J Cu8 N42H 101.5(6) . . ?
O2S Cu8 N42H 159.8(6) . . ?
N31H Cu8 N42H 80.4(7) . . ?
N11J Cu8 N22J 77.0(5) . . ?
O2S Cu8 N22J 99.0(7) . . ?
N31H Cu8 N22J 100.5(5) . . ?
N42H Cu8 N22J 101.1(5) . . ?
N31N Cu9 N11P 172.2(5) . . ?
N31N Cu9 N42N 78.4(6) . . ?
N11P Cu9 N42N 99.4(5) . . ?
N31N Cu9 N31J 94.2(5) . . ?
N11P Cu9 N31J 88.8(4) . . ?
N42N Cu9 N31J 169.8(5) . . ?
N31N Cu9 N42J 92.6(4) . . ?
N11P Cu9 N42J 95.2(5) . . ?
N42N Cu9 N42J 98.6(5) . . ?
N31J Cu9 N42J 74.5(5) . . ?
N31N Cu9 N22P 97.2(4) . . ?
N11P Cu9 N22P 75.4(5) . . ?
N42N Cu9 N22P 94.8(4) . . ?
N31J Cu9 N22P 93.2(4) . . ?
N42J Cu9 N22P 164.8(4) . . ?
N31K Cu10 N11L 174.2(7) . . ?
N31K Cu10 O2E 89.7(9) . . ?
N11L Cu10 O2E 88.5(7) . . ?
N31K Cu10 N42K 77.3(8) . . ?
N11L Cu10 N42K 103.7(7) . . ?
O2E Cu10 N42K 165.1(8) . . ?
N31K Cu10 N22L 107.3(6) . . ?
N11L Cu10 N22L 78.4(7) . . ?
O2E Cu10 N22L 95.4(7) . . ?
N42K Cu10 N22L 95.5(6) . . ?
N11M Cu11 N31L 177.9(7) . . ?
N11M Cu11 N42L 99.4(6) . . ?
N31L Cu11 N42L 82.6(7) . . ?
N11M Cu11 N22M 78.1(7) . . ?
N31L Cu11 N22M 102.2(6) . . ?
N42L Cu11 N22M 99.4(6) . . ?
N42P Cu12 N31P 79.4(5) . . ?
N42P Cu12 N31Q 100.8(5) . . ?
N31P Cu12 N31Q 172.4(6) . . ?
N42P Cu12 N31M 167.4(6) . . ?
N31P Cu12 N31M 91.9(5) . . ?
N31Q Cu12 N31M 89.0(5) . . ?
N42P Cu12 N42M 96.1(5) . . ?
N31P Cu12 N42M 90.1(5) . . ?
N31Q Cu12 N42M 97.5(5) . . ?
N31M Cu12 N42M 74.6(6) . . ?
N42P Cu12 N42Q 95.8(4) . . ?
N31P Cu12 N42Q 96.8(5) . . ?
N31Q Cu12 N42Q 75.6(6) . . ?
N31M Cu12 N42Q 94.3(5) . . ?
N42M Cu12 N42Q 167.2(5) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Cu1 122.9(8) . . ?
C16A N11A Cu1 116.9(8) . . ?
N11A C12A C13A 120.0 . . ?
N11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C23A C16A C15A 124.0(12) . . ?
C23A C16A N11A 115.8(12) . . ?
C15A C16A N11A 120.0 . . ?
C25A N21A N22A 108.0 . . ?
C25A N21A C26A 126.0(13) . . ?
N22A N21A C26A 125.7(13) . . ?
N21A N22A C23A 108.0 . . ?
N21A N22A Cu1 140.5(8) . . ?
C23A N22A Cu1 111.1(8) . . ?
C16A C23A C24A 134.3(12) . . ?
C16A C23A N22A 117.4(12) . . ?
C24A C23A N22A 108.0 . . ?
C25A C24A C23A 108.0 . . ?
C25A C24A H24A 126.0 . . ?
C23A C24A H24A 126.0 . . ?
N21A C25A C24A 108.0 . . ?
N21A C25A H25A 126.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C26A C51A 115.1(14) . . ?
N21A C26A H26A 108.5 . . ?
C51A C26A H26A 108.5 . . ?
N21A C26A H26B 108.5 . . ?
C51A C26A H26B 108.5 . . ?
H26A C26A H26B 107.5 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Cu2 121.5(8) . . ?
C36A N31A Cu2 118.4(8) . . ?
C33A C32A N31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C43A C36A C35A 119.8(11) . . ?
C43A C36A N31A 120.2(11) . . ?
C35A C36A N31A 120.0 . . ?
C45A N41A N42A 108.0 . . ?
C45A N41A C46A 127.4(12) . . ?
N42A N41A C46A 124.6(12) . . ?
C43A N42A N41A 108.0 . . ?
C43A N42A Cu2 107.7(8) . . ?
N41A N42A Cu2 143.1(8) . . ?
C36A C43A N42A 117.0(12) . . ?
C36A C43A C44A 133.8(12) . . ?
N42A C43A C44A 108.0 . . ?
C43A C44A C45A 108.0 . . ?
C43A C44A H44A 126.0 . . ?
C45A C44A H44A 126.0 . . ?
N41A C45A C44A 108.0 . . ?
N41A C45A H45A 126.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C46A C54A 111.2(13) . . ?
N41A C46A H46A 109.4 . . ?
C54A C46A H46A 109.4 . . ?
N41A C46A H46B 109.4 . . ?
C54A C46A H46B 109.4 . . ?
H46A C46A H46B 108.0 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C26A 120.5(9) . . ?
C56A C51A C26A 119.2(9) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A C46A 122.5(9) . . ?
C55A C54A C46A 117.4(9) . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A C64A 120.0 . . ?
C54A C55A C64A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C56A C61A C62A 120.0 . . ?
C56A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C63A C64A C55A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C55A C64A H64A 120.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Cu2 121.0(9) . . ?
C16B N11B Cu2 119.0(9) . . ?
C13B C12B N11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N11B C12B H12B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C23B C16B C15B 130.0(14) . . ?
C23B C16B N11B 109.8(14) . . ?
C15B C16B N11B 120.0 . . ?
C26B N21B C25B 128.5(15) . . ?
C26B N21B N22B 123.2(15) . . ?
C25B N21B N22B 108.0 . . ?
N21B N22B C23B 108.0 . . ?
N21B N22B Cu2 140.6(9) . . ?
C23B N22B Cu2 109.4(9) . . ?
C16B C23B N22B 122.3(15) . . ?
C16B C23B C24B 129.4(15) . . ?
N22B C23B C24B 108.0 . . ?
C25B C24B C23B 108.0 . . ?
C25B C24B H24B 126.0 . . ?
C23B C24B H24B 126.0 . . ?
N21B C25B C24B 108.0 . . ?
N21B C25B H25B 126.0 . . ?
C24B C25B H25B 126.0 . . ?
N21B C26B C51B 114.9(13) . . ?
N21B C26B H26C 108.5 . . ?
C51B C26B H26C 108.5 . . ?
N21B C26B H26D 108.5 . . ?
C51B C26B H26D 108.5 . . ?
H26C C26B H26D 107.5 . . ?
C32B N31B C36B 120.0 . . ?
C32B N31B Cu3 122.9(8) . . ?
C36B N31B Cu3 117.0(8) . . ?
N31B C32B C33B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C43B C36B C35B 123.9(13) . . ?
C43B C36B N31B 116.0(13) . . ?
C35B C36B N31B 120.0 . . ?
N42B N41B C45B 108.0 . . ?
N42B N41B C46B 120.8(13) . . ?
C45B N41B C46B 131.0(13) . . ?
N41B N42B C43B 108.0 . . ?
N41B N42B Cu3 142.2(8) . . ?
C43B N42B Cu3 109.1(8) . . ?
C36B C43B C44B 132.9(13) . . ?
C36B C43B N42B 118.7(13) . . ?
C44B C43B N42B 108.0 . . ?
C45B C44B C43B 108.0 . . ?
C45B C44B H44B 126.0 . . ?
C43B C44B H44B 126.0 . . ?
C44B C45B N41B 108.0 . . ?
C44B C45B H45B 126.0 . . ?
N41B C45B H45B 126.0 . . ?
N41B C46B C54B 114.2(15) . . ?
N41B C46B H46C 108.7 . . ?
C54B C46B H46C 108.7 . . ?
N41B C46B H46D 108.7 . . ?
C54B C46B H46D 108.7 . . ?
H46C C46B H46D 107.6 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C26B 119.6(9) . . ?
C56B C51B C26B 120.2(9) . . ?
C53B C52B C51B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C46B 119.5(9) . . ?
C53B C54B C46B 120.4(9) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B C64B 120.0 . . ?
C56B C55B C64B 120.0 . . ?
C55B C56B C61B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C61B C56B C51B 120.0 . . ?
C62B C61B C56B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C56B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C55B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C55B C64B H64B 120.0 . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Cu1 123.3(10) . . ?
C16C N11C Cu1 116.6(10) . . ?
N11C C12C C13C 120.0 . . ?
N11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C C12C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C13C C14C C15C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C C23C 123.3(14) . . ?
N11C C16C C23C 116.5(14) . . ?
C26C N21C N22C 122.0(16) . . ?
C26C N21C C25C 129.8(16) . . ?
N22C N21C C25C 108.0 . . ?
N21C N22C C23C 108.0 . . ?
N21C N22C Cu1 143.6(10) . . ?
C23C N22C Cu1 108.3(10) . . ?
C16C C23C C24C 132.1(15) . . ?
C16C C23C N22C 119.8(15) . . ?
C24C C23C N22C 108.0 . . ?
C25C C24C C23C 108.0 . . ?
C25C C24C H24C 126.0 . . ?
C23C C24C H24C 126.0 . . ?
C24C C25C N21C 108.0 . . ?
C24C C25C H25C 126.0 . . ?
N21C C25C H25C 126.0 . . ?
N21C C26C C51C 115.9(15) . . ?
N21C C26C H26E 108.3 . . ?
C51C C26C H26E 108.3 . . ?
N21C C26C H26F 108.3 . . ?
C51C C26C H26F 108.3 . . ?
H26E C26C H26F 107.4 . . ?
C32C N31C C36C 120.0 . . ?
C32C N31C Cu3 123.6(10) . . ?
C36C N31C Cu3 116.4(10) . . ?
C33C C32C N31C 120.0 . . ?
C33C C32C H32C 120.0 . . ?
N31C C32C H32C 120.0 . . ?
C32C C33C C34C 120.0 . . ?
C32C C33C H33C 120.0 . . ?
C34C C33C H33C 120.0 . . ?
C35C C34C C33C 120.0 . . ?
C35C C34C H34C 120.0 . . ?
C33C C34C H34C 120.0 . . ?
C34C C35C C36C 120.0 . . ?
C34C C35C H35C 120.0 . . ?
C36C C35C H35C 120.0 . . ?
C35C C36C N31C 120.0 . . ?
C35C C36C C43C 122.5(14) . . ?
N31C C36C C43C 117.0(14) . . ?
N42C N41C C45C 108.0 . . ?
N42C N41C C46C 124.3(15) . . ?
C45C N41C C46C 127.5(15) . . ?
N41C N42C C43C 108.0 . . ?
N41C N42C Cu3 142.7(10) . . ?
C43C N42C Cu3 108.3(10) . . ?
C36C C43C N42C 116.8(15) . . ?
C36C C43C C44C 134.3(14) . . ?
N42C C43C C44C 108.0 . . ?
C45C C44C C43C 108.0 . . ?
C45C C44C H44C 126.0 . . ?
C43C C44C H44C 126.0 . . ?
C44C C45C N41C 108.0 . . ?
C44C C45C H45C 126.0 . . ?
N41C C45C H45C 126.0 . . ?
N41C C46C C54C 116.9(13) . . ?
N41C C46C H46E 108.1 . . ?
C54C C46C H46E 108.1 . . ?
N41C C46C H46F 108.1 . . ?
C54C C46C H46F 108.1 . . ?
H46E C46C H46F 107.3 . . ?
C52C C51C C56C 120.0 . . ?
C52C C51C C26C 121.0(10) . . ?
C56C C51C C26C 119.0(10) . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C52C C53C C54C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C53C C54C C55C 120.0 . . ?
C53C C54C C46C 118.6(9) . . ?
C55C C54C C46C 121.3(9) . . ?
C54C C55C C56C 120.0 . . ?
C54C C55C C64C 120.0 . . ?
C56C C55C C64C 120.0 . . ?
C61C C56C C55C 120.0 . . ?
C61C C56C C51C 120.0 . . ?
C55C C56C C51C 120.0 . . ?
C56C C61C C62C 120.0 . . ?
C56C C61C H61C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C55C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C55C C64C H64C 120.0 . . ?
C12D N11D C16D 120.0 . . ?
C12D N11D Cu1 124.3(10) . . ?
C16D N11D Cu1 115.6(10) . . ?
N11D C12D C13D 120.0 . . ?
N11D C12D H12D 120.0 . . ?
C13D C12D H12D 120.0 . . ?
C14D C13D C12D 120.0 . . ?
C14D C13D H13D 120.0 . . ?
C12D C13D H13D 120.0 . . ?
C13D C14D C15D 120.0 . . ?
C13D C14D H14D 120.0 . . ?
C15D C14D H14D 120.0 . . ?
C16D C15D C14D 120.0 . . ?
C16D C15D H15D 120.0 . . ?
C14D C15D H15D 120.0 . . ?
C23D C16D C15D 122.8(15) . . ?
C23D C16D N11D 117.1(15) . . ?
C15D C16D N11D 120.0 . . ?
N22D N21D C25D 108.0 . . ?
N22D N21D C26D 124.4(16) . . ?
C25D N21D C26D 127.1(16) . . ?
N21D N22D C23D 108.0 . . ?
N21D N22D Cu1 141.4(10) . . ?
C23D N22D Cu1 110.5(10) . . ?
C16D C23D N22D 119.8(16) . . ?
C16D C23D C24D 132.1(15) . . ?
N22D C23D C24D 108.0 . . ?
C25D C24D C23D 108.0 . . ?
C25D C24D H24D 126.0 . . ?
C23D C24D H24D 126.0 . . ?
C24D C25D N21D 108.0 . . ?
C24D C25D H25D 126.0 . . ?
N21D C25D H25D 126.0 . . ?
N21D C26D C51D 111.4(13) . . ?
N21D C26D H26G 109.3 . . ?
C51D C26D H26G 109.3 . . ?
N21D C26D H26H 109.3 . . ?
C51D C26D H26H 109.3 . . ?
H26G C26D H26H 108.0 . . ?
C32D N31D C36D 120.0 . . ?
C32D N31D Cu4 124.9(11) . . ?
C36D N31D Cu4 115.1(11) . . ?
C33D C32D N31D 120.0 . . ?
C33D C32D H32D 120.0 . . ?
N31D C32D H32D 120.0 . . ?
C32D C33D C34D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C34D C33D H33D 120.0 . . ?
C35D C34D C33D 120.0 . . ?
C35D C34D H34D 120.0 . . ?
C33D C34D H34D 120.0 . . ?
C34D C35D C36D 120.0 . . ?
C34D C35D H35D 120.0 . . ?
C36D C35D H35D 120.0 . . ?
C43D C36D C35D 123.0(15) . . ?
C43D C36D N31D 117.0(15) . . ?
C35D C36D N31D 120.0 . . ?
N42D N41D C45D 108.0 . . ?
N42D N41D C46D 126.6(16) . . ?
C45D N41D C46D 125.4(16) . . ?
C43D N42D N41D 108.0 . . ?
C43D N42D Cu4 109.8(10) . . ?
N41D N42D Cu4 142.1(10) . . ?
C36D C43D C44D 133.9(16) . . ?
C36D C43D N42D 117.6(16) . . ?
C44D C43D N42D 108.0 . . ?
C43D C44D C45D 108.0 . . ?
C43D C44D H44D 126.0 . . ?
C45D C44D H44D 126.0 . . ?
N41D C45D C44D 108.0 . . ?
N41D C45D H45D 126.0 . . ?
C44D C45D H45D 126.0 . . ?
N41D C46D C54D 108.7(13) . . ?
N41D C46D H46G 109.9 . . ?
C54D C46D H46G 109.9 . . ?
N41D C46D H46H 109.9 . . ?
C54D C46D H46H 109.9 . . ?
H46G C46D H46H 108.3 . . ?
C52D C51D C56D 120.0 . . ?
C52D C51D C26D 123.2(9) . . ?
C56D C51D C26D 116.5(9) . . ?
C51D C52D C53D 120.0 . . ?
C51D C52D H52D 120.0 . . ?
C53D C52D H52D 120.0 . . ?
C52D C53D C54D 120.0 . . ?
C52D C53D H53D 120.0 . . ?
C54D C53D H53D 120.0 . . ?
C55D C54D C53D 120.0 . . ?
C55D C54D C46D 117.3(9) . . ?
C53D C54D C46D 122.6(9) . . ?
C56D C55D C54D 120.0 . . ?
C56D C55D C64D 120.0 . . ?
C54D C55D C64D 120.0 . . ?
C55D C56D C61D 120.0 . . ?
C55D C56D C51D 120.0 . . ?
C61D C56D C51D 120.0 . . ?
C62D C61D C56D 120.0 . . ?
C62D C61D H61D 120.0 . . ?
C56D C61D H61D 120.0 . . ?
C63D C62D C61D 120.0 . . ?
C63D C62D H62D 120.0 . . ?
C61D C62D H62D 120.0 . . ?
C64D C63D C62D 120.0 . . ?
C64D C63D H63D 120.0 . . ?
C62D C63D H63D 120.0 . . ?
C63D C64D C55D 120.0 . . ?
C63D C64D H64D 120.0 . . ?
C55D C64D H64D 120.0 . . ?
C12E N11E C16E 120.0 . . ?
C12E N11E Cu4 125.4(10) . . ?
C16E N11E Cu4 114.6(10) . . ?
C13E C12E N11E 120.0 . . ?
C13E C12E H12E 120.0 . . ?
N11E C12E H12E 120.0 . . ?
C12E C13E C14E 120.0 . . ?
C12E C13E H13E 120.0 . . ?
C14E C13E H13E 120.0 . . ?
C15E C14E C13E 120.0 . . ?
C15E C14E H14E 120.0 . . ?
C13E C14E H14E 120.0 . . ?
C14E C15E C16E 120.0 . . ?
C14E C15E H15E 120.0 . . ?
C16E C15E H15E 120.0 . . ?
C23E C16E C15E 124.2(15) . . ?
C23E C16E N11E 115.7(15) . . ?
C15E C16E N11E 120.0 . . ?
C25E N21E N22E 108.0 . . ?
C25E N21E C26E 124.6(15) . . ?
N22E N21E C26E 127.2(15) . . ?
N21E N22E C23E 108.0 . . ?
N21E N22E Cu4 141.5(11) . . ?
C23E N22E Cu4 110.5(11) . . ?
C16E C23E C24E 134.2(16) . . ?
C16E C23E N22E 117.6(16) . . ?
C24E C23E N22E 108.0 . . ?
C23E C24E C25E 108.0 . . ?
C23E C24E H24E 126.0 . . ?
C25E C24E H24E 126.0 . . ?
N21E C25E C24E 108.0 . . ?
N21E C25E H25E 126.0 . . ?
C24E C25E H25E 126.0 . . ?
N21E C26E C51E 116.4(14) . . ?
N21E C26E H26I 108.2 . . ?
C51E C26E H26I 108.2 . . ?
N21E C26E H26J 108.2 . . ?
C51E C26E H26J 108.2 . . ?
H26I C26E H26J 107.3 . . ?
C32E N31E C36E 120.0 . . ?
C32E N31E Cu5 130.0(11) . . ?
C36E N31E Cu5 109.8(11) . . ?
N31E C32E C33E 120.0 . . ?
N31E C32E H32E 120.0 . . ?
C33E C32E H32E 120.0 . . ?
C34E C33E C32E 120.0 . . ?
C34E C33E H33E 120.0 . . ?
C32E C33E H33E 120.0 . . ?
C33E C34E C35E 120.0 . . ?
C33E C34E H34E 120.0 . . ?
C35E C34E H34E 120.0 . . ?
C36E C35E C34E 120.0 . . ?
C36E C35E H35E 120.0 . . ?
C34E C35E H35E 120.0 . . ?
C43E C36E C35E 114.2(15) . . ?
C43E C36E N31E 125.7(15) . . ?
C35E C36E N31E 120.0 . . ?
C45E N41E N42E 108.0 . . ?
C45E N41E C46E 131.3(15) . . ?
N42E N41E C46E 120.1(15) . . ?
C43E N42E N41E 108.0 . . ?
C43E N42E Cu5 115.1(11) . . ?
N41E N42E Cu5 136.9(11) . . ?
C36E C43E C44E 144.3(16) . . ?
C36E C43E N42E 107.7(16) . . ?
C44E C43E N42E 108.0 . . ?
C45E C44E C43E 108.0 . . ?
C45E C44E H44E 126.0 . . ?
C43E C44E H44E 126.0 . . ?
C44E C45E N41E 108.0 . . ?
C44E C45E H45E 126.0 . . ?
N41E C45E H45E 126.0 . . ?
C54E C46E N41E 107.6(15) . . ?
C54E C46E H46I 110.2 . . ?
N41E C46E H46I 110.2 . . ?
C54E C46E H46J 110.2 . . ?
N41E C46E H46J 110.2 . . ?
H46I C46E H46J 108.5 . . ?
C52E C51E C56E 120.0 . . ?
C52E C51E C26E 119.7(9) . . ?
C56E C51E C26E 120.0(9) . . ?
C51E C52E C53E 120.0 . . ?
C51E C52E H52E 120.0 . . ?
C53E C52E H52E 120.0 . . ?
C54E C53E C52E 120.0 . . ?
C54E C53E H53E 120.0 . . ?
C52E C53E H53E 120.0 . . ?
C55E C54E C53E 120.0 . . ?
C55E C54E C46E 110.9(11) . . ?
C53E C54E C46E 129.0(11) . . ?
C54E C55E C56E 120.0 . . ?
C54E C55E C64E 120.0 . . ?
C56E C55E C64E 120.0 . . ?
C61E C56E C55E 120.0 . . ?
C61E C56E C51E 120.0 . . ?
C55E C56E C51E 120.0 . . ?
C56E C61E C62E 120.0 . . ?
C56E C61E H61E 120.0 . . ?
C62E C61E H61E 120.0 . . ?
C63E C62E C61E 120.0 . . ?
C63E C62E H62E 120.0 . . ?
C61E C62E H62E 120.0 . . ?
C64E C63E C62E 120.0 . . ?
C64E C63E H63E 120.0 . . ?
C62E C63E H63E 120.0 . . ?
C63E C64E C55E 120.0 . . ?
C63E C64E H64E 120.0 . . ?
C55E C64E H64E 120.0 . . ?
C12F N11F C16F 120.0 . . ?
C12F N11F Cu5 125.0(10) . . ?
C16F N11F Cu5 114.8(10) . . ?
C13F C12F N11F 120.0 . . ?
C13F C12F H12F 120.0 . . ?
N11F C12F H12F 120.0 . . ?
C14F C13F C12F 120.0 . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.0 . . ?
C13F C14F H14F 120.0 . . ?
C15F C14F H14F 120.0 . . ?
C16F C15F C14F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C14F C15F H15F 120.0 . . ?
C23F C16F C15F 117.3(16) . . ?
C23F C16F N11F 122.5(16) . . ?
C15F C16F N11F 120.0 . . ?
C25F N21F N22F 108.0 . . ?
C25F N21F C26F 129.2(16) . . ?
N22F N21F C26F 122.7(16) . . ?
N21F N22F C23F 108.0 . . ?
N21F N22F Cu5 140.3(10) . . ?
C23F N22F Cu5 111.0(10) . . ?
C16F C23F N22F 113.8(16) . . ?
C16F C23F C24F 138.2(16) . . ?
N22F C23F C24F 108.0 . . ?
C25F C24F C23F 108.0 . . ?
C25F C24F H24F 126.0 . . ?
C23F C24F H24F 126.0 . . ?
N21F C25F C24F 108.0 . . ?
N21F C25F H25F 126.0 . . ?
C24F C25F H25F 126.0 . . ?
N21F C26F C51F 112.3(13) . . ?
N21F C26F H26K 109.1 . . ?
C51F C26F H26K 109.1 . . ?
N21F C26F H26L 109.1 . . ?
C51F C26F H26L 109.1 . . ?
H26K C26F H26L 107.9 . . ?
C32F N31F C36F 120.0 . . ?
C32F N31F Cu6 123.2(9) . . ?
C36F N31F Cu6 116.4(9) . . ?
C33F C32F N31F 120.0 . . ?
C33F C32F H32F 120.0 . . ?
N31F C32F H32F 120.0 . . ?
C32F C33F C34F 120.0 . . ?
C32F C33F H33F 120.0 . . ?
C34F C33F H33F 120.0 . . ?
C35F C34F C33F 120.0 . . ?
C35F C34F H34F 120.0 . . ?
C33F C34F H34F 120.0 . . ?
C36F C35F C34F 120.0 . . ?
C36F C35F H35F 120.0 . . ?
C34F C35F H35F 120.0 . . ?
C35F C36F N31F 120.0 . . ?
C35F C36F C43F 118.2(14) . . ?
N31F C36F C43F 121.8(14) . . ?
N42F N41F C45F 108.0 . . ?
N42F N41F C46F 123.2(15) . . ?
C45F N41F C46F 128.6(15) . . ?
N41F N42F C43F 108.0 . . ?
N41F N42F Cu6 138.9(9) . . ?
C43F N42F Cu6 113.1(10) . . ?
C36F C43F C44F 138.6(15) . . ?
C36F C43F N42F 113.3(15) . . ?
C44F C43F N42F 108.0 . . ?
C43F C44F C45F 108.0 . . ?
C43F C44F H44F 126.0 . . ?
C45F C44F H44F 126.0 . . ?
N41F C45F C44F 108.0 . . ?
N41F C45F H45F 126.0 . . ?
C44F C45F H45F 126.0 . . ?
N41F C46F C54F 112.8(13) . . ?
N41F C46F H46K 109.0 . . ?
C54F C46F H46K 109.0 . . ?
N41F C46F H46L 109.0 . . ?
C54F C46F H46L 109.0 . . ?
H46K C46F H46L 107.8 . . ?
C52F C51F C56F 120.0 . . ?
C52F C51F C26F 121.2(9) . . ?
C56F C51F C26F 118.8(9) . . ?
C53F C52F C51F 120.0 . . ?
C53F C52F H52F 120.0 . . ?
C51F C52F H52F 120.0 . . ?
C52F C53F C54F 120.0 . . ?
C52F C53F H53F 120.0 . . ?
C54F C53F H53F 120.0 . . ?
C55F C54F C53F 120.0 . . ?
C55F C54F C46F 117.9(9) . . ?
C53F C54F C46F 121.9(9) . . ?
C54F C55F C56F 120.0 . . ?
C54F C55F C64F 120.0 . . ?
C56F C55F C64F 120.0 . . ?
C61F C56F C55F 120.0 . . ?
C61F C56F C51F 120.0 . . ?
C55F C56F C51F 120.0 . . ?
C62F C61F C56F 120.0 . . ?
C62F C61F H61F 120.0 . . ?
C56F C61F H61F 120.0 . . ?
C61F C62F C63F 120.0 . . ?
C61F C62F H62F 120.0 . . ?
C63F C62F H62F 120.0 . . ?
C62F C63F C64F 120.0 . . ?
C62F C63F H63F 120.0 . . ?
C64F C63F H63F 120.0 . . ?
C63F C64F C55F 120.0 . . ?
C63F C64F H64F 120.0 . . ?
C55F C64F H64F 120.0 . . ?
C12G N11G C16G 120.0 . . ?
C12G N11G Cu2 121.0(8) . . ?
C16G N11G Cu2 118.8(8) . . ?
N11G C12G C13G 120.0 . . ?
N11G C12G H12G 120.0 . . ?
C13G C12G H12G 120.0 . . ?
C12G C13G C14G 120.0 . . ?
C12G C13G H13G 120.0 . . ?
C14G C13G H13G 120.0 . . ?
C15G C14G C13G 120.0 . . ?
C15G C14G H14G 120.0 . . ?
C13G C14G H14G 120.0 . . ?
C14G C15G C16G 120.0 . . ?
C14G C15G H15G 120.0 . . ?
C16G C15G H15G 120.0 . . ?
C23G C16G C15G 123.5(12) . . ?
C23G C16G N11G 116.4(12) . . ?
C15G C16G N11G 120.0 . . ?
N22G N21G C25G 108.0 . . ?
N22G N21G C26G 121.6(13) . . ?
C25G N21G C26G 130.3(13) . . ?
C23G N22G N21G 108.0 . . ?
C23G N22G Cu2 112.4(8) . . ?
N21G N22G Cu2 139.5(8) . . ?
C16G C23G C24G 134.4(12) . . ?
C16G C23G N22G 117.5(12) . . ?
C24G C23G N22G 108.0 . . ?
C23G C24G C25G 108.0 . . ?
C23G C24G H24G 126.0 . . ?
C25G C24G H24G 126.0 . . ?
C24G C25G N21G 108.0 . . ?
C24G C25G H25G 126.0 . . ?
N21G C25G H25G 126.0 . . ?
N21G C26G C51G 111.9(13) . . ?
N21G C26G H26M 109.2 . . ?
C51G C26G H26M 109.2 . . ?
N21G C26G H26N 109.2 . . ?
C51G C26G H26N 109.2 . . ?
H26M C26G H26N 107.9 . . ?
C32G N31G C36G 120.0 . . ?
C32G N31G Cu7 123.9(8) . . ?
C36G N31G Cu7 116.1(8) . . ?
N31G C32G C33G 120.0 . . ?
N31G C32G H32G 120.0 . . ?
C33G C32G H32G 120.0 . . ?
C32G C33G C34G 120.0 . . ?
C32G C33G H33G 120.0 . . ?
C34G C33G H33G 120.0 . . ?
C35G C34G C33G 120.0 . . ?
C35G C34G H34G 120.0 . . ?
C33G C34G H34G 120.0 . . ?
C34G C35G C36G 120.0 . . ?
C34G C35G H35G 120.0 . . ?
C36G C35G H35G 120.0 . . ?
C35G C36G N31G 120.0 . . ?
C35G C36G C43G 120.4(12) . . ?
N31G C36G C43G 119.5(12) . . ?
C46G N41G N42G 127.1(14) . . ?
C46G N41G C45G 124.9(14) . . ?
N42G N41G C45G 108.0 . . ?
N41G N42G C43G 108.0 . . ?
N41G N42G Cu7 139.5(8) . . ?
C43G N42G Cu7 112.4(8) . . ?
C44G C43G N42G 108.0 . . ?
C44G C43G C36G 138.7(12) . . ?
N42G C43G C36G 113.3(12) . . ?
C43G C44G C45G 108.0 . . ?
C43G C44G H44G 126.0 . . ?
C45G C44G H44G 126.0 . . ?
N41G C45G C44G 108.0 . . ?
N41G C45G H45G 126.0 . . ?
C44G C45G H45G 126.0 . . ?
N41G C46G C54G 116.4(16) . . ?
N41G C46G H46M 108.2 . . ?
C54G C46G H46M 108.2 . . ?
N41G C46G H46N 108.2 . . ?
C54G C46G H46N 108.2 . . ?
H46M C46G H46N 107.3 . . ?
C52G C51G C56G 120.0 . . ?
C52G C51G C26G 120.1(9) . . ?
C56G C51G C26G 119.9(9) . . ?
C51G C52G C53G 120.0 . . ?
C51G C52G H52G 120.0 . . ?
C53G C52G H52G 120.0 . . ?
C54G C53G C52G 120.0 . . ?
C54G C53G H53G 120.0 . . ?
C52G C53G H53G 120.0 . . ?
C53G C54G C55G 120.0 . . ?
C53G C54G C46G 120.3(10) . . ?
C55G C54G C46G 119.6(10) . . ?
C56G C55G C54G 120.0 . . ?
C56G C55G C64G 120.0 . . ?
C54G C55G C64G 120.0 . . ?
C55G C56G C61G 120.0 . . ?
C55G C56G C51G 120.0 . . ?
C61G C56G C51G 120.0 . . ?
C62G C61G C56G 120.0 . . ?
C62G C61G H61G 120.0 . . ?
C56G C61G H61G 120.0 . . ?
C63G C62G C61G 120.0 . . ?
C63G C62G H62G 120.0 . . ?
C61G C62G H62G 120.0 . . ?
C62G C63G C64G 120.0 . . ?
C62G C63G H63G 120.0 . . ?
C64G C63G H63G 120.0 . . ?
C63G C64G C55G 120.0 . . ?
C63G C64G H64G 120.0 . . ?
C55G C64G H64G 120.0 . . ?
C12H N11H C16H 120.0 . . ?
C12H N11H Cu7 123.7(11) . . ?
C16H N11H Cu7 116.3(10) . . ?
N11H C12H C13H 120.0 . . ?
N11H C12H H12H 120.0 . . ?
C13H C12H H12H 120.0 . . ?
C12H C13H C14H 120.0 . . ?
C12H C13H H13H 120.0 . . ?
C14H C13H H13H 120.0 . . ?
C15H C14H C13H 120.0 . . ?
C15H C14H H14H 120.0 . . ?
C13H C14H H14H 120.0 . . ?
C16H C15H C14H 120.0 . . ?
C16H C15H H15H 120.0 . . ?
C14H C15H H15H 120.0 . . ?
C23H C16H C15H 125.0(15) . . ?
C23H C16H N11H 114.8(15) . . ?
C15H C16H N11H 120.0 . . ?
N22H N21H C25H 108.0 . . ?
N22H N21H C26H 122.4(16) . . ?
C25H N21H C26H 129.3(16) . . ?
N21H N22H C23H 108.0 . . ?
N21H N22H Cu7 140.6(10) . . ?
C23H N22H Cu7 111.4(10) . . ?
C16H C23H C24H 134.8(16) . . ?
C16H C23H N22H 117.1(16) . . ?
C24H C23H N22H 108.0 . . ?
C25H C24H C23H 108.0 . . ?
C25H C24H H24H 126.0 . . ?
C23H C24H H24H 126.0 . . ?
N21H C25H C24H 108.0 . . ?
N21H C25H H25H 126.0 . . ?
C24H C25H H25H 126.0 . . ?
N21H C26H C51H 109.9(14) . . ?
N21H C26H H26O 109.7 . . ?
C51H C26H H26O 109.7 . . ?
N21H C26H H26P 109.7 . . ?
C51H C26H H26P 109.7 . . ?
H26O C26H H26P 108.2 . . ?
C32H N31H C36H 120.0 . . ?
C32H N31H Cu8 124.1(10) . . ?
C36H N31H Cu8 115.5(10) . . ?
C33H C32H N31H 120.0 . . ?
C33H C32H H32H 120.0 . . ?
N31H C32H H32H 120.0 . . ?
C34H C33H C32H 120.0 . . ?
C34H C33H H33H 120.0 . . ?
C32H C33H H33H 120.0 . . ?
C35H C34H C33H 120.0 . . ?
C35H C34H H34H 120.0 . . ?
C33H C34H H34H 120.0 . . ?
C34H C35H C36H 120.0 . . ?
C34H C35H H35H 120.0 . . ?
C36H C35H H35H 120.0 . . ?
C43H C36H C35H 127.5(15) . . ?
C43H C36H N31H 112.5(15) . . ?
C35H C36H N31H 120.0 . . ?
C46H N41H N42H 120.9(17) . . ?
C46H N41H C45H 129.9(17) . . ?
N42H N41H C45H 108.0 . . ?
C43H N42H N41H 108.0 . . ?
C43H N42H Cu8 110.4(10) . . ?
N41H N42H Cu8 141.6(10) . . ?
C36H C43H N42H 120.4(16) . . ?
C36H C43H C44H 131.6(16) . . ?
N42H C43H C44H 108.0 . . ?
C45H C44H C43H 108.0 . . ?
C45H C44H H44H 126.0 . . ?
C43H C44H H44H 126.0 . . ?
N41H C45H C44H 108.0 . . ?
N41H C45H H45H 126.0 . . ?
C44H C45H H45H 126.0 . . ?
N41H C46H C54H 117.1(15) . . ?
N41H C46H H46O 108.0 . . ?
C54H C46H H46O 108.0 . . ?
N41H C46H H46P 108.0 . . ?
C54H C46H H46P 108.0 . . ?
H46O C46H H46P 107.3 . . ?
C52H C51H C56H 120.0 . . ?
C52H C51H C26H 122.3(9) . . ?
C56H C51H C26H 117.6(9) . . ?
C51H C52H C53H 120.0 . . ?
C51H C52H H52H 120.0 . . ?
C53H C52H H52H 120.0 . . ?
C54H C53H C52H 120.0 . . ?
C54H C53H H53H 120.0 . . ?
C52H C53H H53H 120.0 . . ?
C53H C54H C55H 120.0 . . ?
C53H C54H C46H 120.3(10) . . ?
C55H C54H C46H 119.4(10) . . ?
C56H C55H C54H 120.0 . . ?
C56H C55H C64H 120.0 . . ?
C54H C55H C64H 120.0 . . ?
C55H C56H C61H 120.0 . . ?
C55H C56H C51H 120.0 . . ?
C61H C56H C51H 120.0 . . ?
C56H C61H C62H 120.0 . . ?
C56H C61H H61H 120.0 . . ?
C62H C61H H61H 120.0 . . ?
C63H C62H C61H 120.0 . . ?
C63H C62H H62H 120.0 . . ?
C61H C62H H62H 120.0 . . ?
C64H C63H C62H 120.0 . . ?
C64H C63H H63H 120.0 . . ?
C62H C63H H63H 120.0 . . ?
C63H C64H C55H 120.0 . . ?
C63H C64H H64H 120.0 . . ?
C55H C64H H64H 120.0 . . ?
C12J N11J C16J 120.0 . . ?
C12J N11J Cu8 123.1(8) . . ?
C16J N11J Cu8 116.9(8) . . ?
C13J C12J N11J 120.0 . . ?
C13J C12J H12J 120.0 . . ?
N11J C12J H12J 120.0 . . ?
C12J C13J C14J 120.0 . . ?
C12J C13J H13J 120.0 . . ?
C14J C13J H13J 120.0 . . ?
C15J C14J C13J 120.0 . . ?
C15J C14J H14J 120.0 . . ?
C13J C14J H14J 120.0 . . ?
C14J C15J C16J 120.0 . . ?
C14J C15J H15J 120.0 . . ?
C16J C15J H15J 120.0 . . ?
C23J C16J C15J 121.2(12) . . ?
C23J C16J N11J 118.7(12) . . ?
C15J C16J N11J 120.0 . . ?
C26J N21J C25J 125.8(13) . . ?
C26J N21J N22J 125.9(13) . . ?
C25J N21J N22J 108.0 . . ?
C23J N22J N21J 108.0 . . ?
C23J N22J Cu8 111.0(8) . . ?
N21J N22J Cu8 140.9(8) . . ?
C16J C23J N22J 115.9(12) . . ?
C16J C23J C24J 135.9(12) . . ?
N22J C23J C24J 108.0 . . ?
C23J C24J C25J 108.0 . . ?
C23J C24J H24J 126.0 . . ?
C25J C24J H24J 126.0 . . ?
N21J C25J C24J 108.0 . . ?
N21J C25J H25J 126.0 . . ?
C24J C25J H25J 126.0 . . ?
N21J C26J C51J 116.5(15) . . ?
N21J C26J H26Q 108.2 . . ?
C51J C26J H26Q 108.2 . . ?
N21J C26J H26R 108.2 . . ?
C51J C26J H26R 108.2 . . ?
H26Q C26J H26R 107.3 . . ?
C32J N31J C36J 120.0 . . ?
C32J N31J Cu9 119.6(7) . . ?
C36J N31J Cu9 120.2(7) . . ?
C33J C32J N31J 120.0 . . ?
C33J C32J H32J 120.0 . . ?
N31J C32J H32J 120.0 . . ?
C32J C33J C34J 120.0 . . ?
C32J C33J H33J 120.0 . . ?
C34J C33J H33J 120.0 . . ?
C35J C34J C33J 120.0 . . ?
C35J C34J H34J 120.0 . . ?
C33J C34J H34J 120.0 . . ?
C36J C35J C34J 120.0 . . ?
C36J C35J H35J 120.0 . . ?
C34J C35J H35J 120.0 . . ?
C43J C36J C35J 122.8(11) . . ?
C43J C36J N31J 117.2(11) . . ?
C35J C36J N31J 120.0 . . ?
N42J N41J C45J 108.0 . . ?
N42J N41J C46J 118.5(13) . . ?
C45J N41J C46J 133.4(13) . . ?
C43J N42J N41J 108.0 . . ?
C43J N42J Cu9 108.0(8) . . ?
N41J N42J Cu9 143.7(8) . . ?
C36J C43J N42J 120.0(12) . . ?
C36J C43J C44J 131.9(12) . . ?
N42J C43J C44J 108.0 . . ?
C43J C44J C45J 108.0 . . ?
C43J C44J H44J 126.0 . . ?
C45J C44J H44J 126.0 . . ?
C44J C45J N41J 108.0 . . ?
C44J C45J H45J 126.0 . . ?
N41J C45J H45J 126.0 . . ?
N41J C46J C54J 113.1(13) . . ?
N41J C46J H46Q 109.0 . . ?
C54J C46J H46Q 109.0 . . ?
N41J C46J H46R 109.0 . . ?
C54J C46J H46R 109.0 . . ?
H46Q C46J H46R 107.8 . . ?
C52J C51J C56J 120.0 . . ?
C52J C51J C26J 119.5(9) . . ?
C56J C51J C26J 120.4(9) . . ?
C53J C52J C51J 120.0 . . ?
C53J C52J H52J 120.0 . . ?
C51J C52J H52J 120.0 . . ?
C52J C53J C54J 120.0 . . ?
C52J C53J H53J 120.0 . . ?
C54J C53J H53J 120.0 . . ?
C55J C54J C53J 120.0 . . ?
C55J C54J C46J 118.2(8) . . ?
C53J C54J C46J 121.8(8) . . ?
C54J C55J C56J 120.0 . . ?
C54J C55J C64J 120.0 . . ?
C56J C55J C64J 120.0 . . ?
C61J C56J C55J 120.0 . . ?
C61J C56J C51J 120.0 . . ?
C55J C56J C51J 120.0 . . ?
C56J C61J C62J 120.0 . . ?
C56J C61J H61J 120.0 . . ?
C62J C61J H61J 120.0 . . ?
C61J C62J C63J 120.0 . . ?
C61J C62J H62J 120.0 . . ?
C63J C62J H62J 120.0 . . ?
C64J C63J C62J 120.0 . . ?
C64J C63J H63J 120.0 . . ?
C62J C63J H63J 120.0 . . ?
C63J C64J C55J 120.0 . . ?
C63J C64J H64J 120.0 . . ?
C55J C64J H64J 120.0 . . ?
C12K N11K C16K 120.0 . . ?
C12K N11K Cu3 125.8(11) . . ?
C16K N11K Cu3 114.2(11) . . ?
C13K C12K N11K 120.0 . . ?
C13K C12K H12K 120.0 . . ?
N11K C12K H12K 120.0 . . ?
C14K C13K C12K 120.0 . . ?
C14K C13K H13K 120.0 . . ?
C12K C13K H13K 120.0 . . ?
C13K C14K C15K 120.0 . . ?
C13K C14K H14K 120.0 . . ?
C15K C14K H14K 120.0 . . ?
C14K C15K C16K 120.0 . . ?
C14K C15K H15K 120.0 . . ?
C16K C15K H15K 120.0 . . ?
C23K C16K C15K 121.3(17) . . ?
C23K C16K N11K 118.4(17) . . ?
C15K C16K N11K 120.0 . . ?
C25K N21K N22K 108.0 . . ?
C25K N21K C26K 125.1(17) . . ?
N22K N21K C26K 126.9(17) . . ?
N21K N22K C23K 108.0 . . ?
N21K N22K Cu3 134.5(12) . . ?
C23K N22K Cu3 117.5(12) . . ?
C16K C23K N22K 117.0(18) . . ?
C16K C23K C24K 134.9(18) . . ?
N22K C23K C24K 108.0 . . ?
C25K C24K C23K 108.0 . . ?
C25K C24K H24K 126.0 . . ?
C23K C24K H24K 126.0 . . ?
C24K C25K N21K 108.0 . . ?
C24K C25K H25K 126.0 . . ?
N21K C25K H25K 126.0 . . ?
N21K C26K C51K 112.4(12) . . ?
N21K C26K H26S 109.1 . . ?
C51K C26K H26S 109.1 . . ?
N21K C26K H26T 109.1 . . ?
C51K C26K H26T 109.1 . . ?
H26S C26K H26T 107.9 . . ?
C32K N31K C36K 120.0 . . ?
C32K N31K Cu10 121.8(13) . . ?
C36K N31K Cu10 118.2(13) . . ?
N31K C32K C33K 120.0 . . ?
N31K C32K H32K 120.0 . . ?
C33K C32K H32K 120.0 . . ?
C34K C33K C32K 120.0 . . ?
C34K C33K H33K 120.0 . . ?
C32K C33K H33K 120.0 . . ?
C33K C34K C35K 120.0 . . ?
C33K C34K H34K 120.0 . . ?
C35K C34K H34K 120.0 . . ?
C34K C35K C36K 120.0 . . ?
C34K C35K H35K 120.0 . . ?
C36K C35K H35K 120.0 . . ?
C35K C36K N31K 120.0 . . ?
C35K C36K C43K 121.6(17) . . ?
N31K C36K C43K 118.1(18) . . ?
N42K N41K C45K 108.0 . . ?
N42K N41K C46K 129(2) . . ?
C45K N41K C46K 123(2) . . ?
N41K N42K C43K 108.0 . . ?
N41K N42K Cu10 134.2(13) . . ?
C43K N42K Cu10 117.8(13) . . ?
C44K C43K N42K 108.0 . . ?
C44K C43K C36K 143.4(18) . . ?
N42K C43K C36K 108.4(18) . . ?
C43K C44K C45K 108.0 . . ?
C43K C44K H44K 126.0 . . ?
C45K C44K H44K 126.0 . . ?
C44K C45K N41K 108.0 . . ?
C44K C45K H45K 126.0 . . ?
N41K C45K H45K 126.0 . . ?
N41K C46K C54K 107.5(11) . . ?
N41K C46K H46S 110.2 . . ?
C54K C46K H46S 110.2 . . ?
N41K C46K H46T 110.2 . . ?
C54K C46K H46T 110.2 . . ?
H46S C46K H46T 108.5 . . ?
C52K C51K C56K 120.0 . . ?
C52K C51K C26K 122.1(7) . . ?
C56K C51K C26K 117.8(7) . . ?
C53K C52K C51K 120.0 . . ?
C53K C52K H52K 120.0 . . ?
C51K C52K H52K 120.0 . . ?
C54K C53K C52K 120.0 . . ?
C54K C53K H53K 120.0 . . ?
C52K C53K H53K 120.0 . . ?
C53K C54K C55K 120.0 . . ?
C53K C54K C46K 122.8(7) . . ?
C55K C54K C46K 117.2(7) . . ?
C56K C55K C54K 120.0 . . ?
C56K C55K C64K 120.0 . . ?
C54K C55K C64K 120.0 . . ?
C55K C56K C61K 120.0 . . ?
C55K C56K C51K 120.0 . . ?
C61K C56K C51K 120.0 . . ?
C62K C61K C56K 120.0 . . ?
C62K C61K H61K 120.0 . . ?
C56K C61K H61K 120.0 . . ?
C61K C62K C63K 120.0 . . ?
C61K C62K H62K 120.0 . . ?
C63K C62K H62K 120.0 . . ?
C64K C63K C62K 120.0 . . ?
C64K C63K H63K 120.0 . . ?
C62K C63K H63K 120.0 . . ?
C63K C64K C55K 120.0 . . ?
C63K C64K H64K 120.0 . . ?
C55K C64K H64K 120.0 . . ?
C12L N11L C16L 120.0 . . ?
C12L N11L Cu10 127.2(11) . . ?
C16L N11L Cu10 112.8(11) . . ?
C13L C12L N11L 120.0 . . ?
C13L C12L H12L 120.0 . . ?
N11L C12L H12L 120.0 . . ?
C14L C13L C12L 120.0 . . ?
C14L C13L H13L 120.0 . . ?
C12L C13L H13L 120.0 . . ?
C13L C14L C15L 120.0 . . ?
C13L C14L H14L 120.0 . . ?
C15L C14L H14L 120.0 . . ?
C16L C15L C14L 120.0 . . ?
C16L C15L H15L 120.0 . . ?
C14L C15L H15L 120.0 . . ?
C23L C16L C15L 114.9(17) . . ?
C23L C16L N11L 124.9(17) . . ?
C15L C16L N11L 120.0 . . ?
C25L N21L N22L 108.0 . . ?
C25L N21L C26L 127.7(18) . . ?
N22L N21L C26L 124.1(18) . . ?
N21L N22L C23L 108.0 . . ?
N21L N22L Cu10 139.4(11) . . ?
C23L N22L Cu10 112.6(11) . . ?
C16L C23L C24L 140.8(17) . . ?
C16L C23L N22L 111.2(17) . . ?
C24L C23L N22L 108.0 . . ?
C25L C24L C23L 108.0 . . ?
C25L C24L H24L 126.0 . . ?
C23L C24L H24L 126.0 . . ?
N21L C25L C24L 108.0 . . ?
N21L C25L H25L 126.0 . . ?
C24L C25L H25L 126.0 . . ?
C51L C26L N21L 110.1(17) . . ?
C51L C26L H26U 109.6 . . ?
N21L C26L H26U 109.6 . . ?
C51L C26L H26V 109.6 . . ?
N21L C26L H26V 109.6 . . ?
H26U C26L H26V 108.2 . . ?
C32L N31L C36L 120.0 . . ?
C32L N31L Cu11 127.9(11) . . ?
C36L N31L Cu11 112.1(11) . . ?
C33L C32L N31L 120.0 . . ?
C33L C32L H32L 120.0 . . ?
N31L C32L H32L 120.0 . . ?
C32L C33L C34L 120.0 . . ?
C32L C33L H33L 120.0 . . ?
C34L C33L H33L 120.0 . . ?
C35L C34L C33L 120.0 . . ?
C35L C34L H34L 120.0 . . ?
C33L C34L H34L 120.0 . . ?
C34L C35L C36L 120.0 . . ?
C34L C35L H35L 120.0 . . ?
C36L C35L H35L 120.0 . . ?
C43L C36L C35L 123.6(16) . . ?
C43L C36L N31L 116.4(16) . . ?
C35L C36L N31L 120.0 . . ?
C46L N41L C45L 130.8(17) . . ?
C46L N41L N42L 121.0(17) . . ?
C45L N41L N42L 108.0 . . ?
C43L N42L N41L 108.0 . . ?
C43L N42L Cu11 108.1(11) . . ?
N41L N42L Cu11 143.9(11) . . ?
C36L C43L N42L 120.5(17) . . ?
C36L C43L C44L 131.2(17) . . ?
N42L C43L C44L 108.0 . . ?
C45L C44L C43L 108.0 . . ?
C45L C44L H44L 126.0 . . ?
C43L C44L H44L 126.0 . . ?
C44L C45L N41L 108.0 . . ?
C44L C45L H45L 126.0 . . ?
N41L C45L H45L 126.0 . . ?
N41L C46L C54L 112.5(17) . . ?
N41L C46L H46U 109.1 . . ?
C54L C46L H46U 109.1 . . ?
N41L C46L H46V 109.1 . . ?
C54L C46L H46V 109.1 . . ?
H46U C46L H46V 107.8 . . ?
C52L C51L C56L 120.0 . . ?
C52L C51L C26L 123.9(12) . . ?
C56L C51L C26L 115.8(12) . . ?
C53L C52L C51L 120.0 . . ?
C53L C52L H52L 120.0 . . ?
C51L C52L H52L 120.0 . . ?
C52L C53L C54L 120.0 . . ?
C52L C53L H53L 120.0 . . ?
C54L C53L H53L 120.0 . . ?
C53L C54L C55L 120.0 . . ?
C53L C54L C46L 119.7(12) . . ?
C55L C54L C46L 120.1(12) . . ?
C56L C55L C54L 120.0 . . ?
C56L C55L C64L 120.0 . . ?
C54L C55L C64L 120.0 . . ?
C55L C56L C61L 120.0 . . ?
C55L C56L C51L 120.0 . . ?
C61L C56L C51L 120.0 . . ?
C62L C61L C56L 120.0 . . ?
C62L C61L H61L 120.0 . . ?
C56L C61L H61L 120.0 . . ?
C63L C62L C61L 120.0 . . ?
C63L C62L H62L 120.0 . . ?
C61L C62L H62L 120.0 . . ?
C62L C63L C64L 120.0 . . ?
C62L C63L H63L 120.0 . . ?
C64L C63L H63L 120.0 . . ?
C63L C64L C55L 120.0 . . ?
C63L C64L H64L 120.0 . . ?
C55L C64L H64L 120.0 . . ?
C12M N11M C16M 120.0 . . ?
C12M N11M Cu11 124.0(10) . . ?
C16M N11M Cu11 116.0(10) . . ?
C13M C12M N11M 120.0 . . ?
C13M C12M H12M 120.0 . . ?
N11M C12M H12M 120.0 . . ?
C12M C13M C14M 120.0 . . ?
C12M C13M H13M 120.0 . . ?
C14M C13M H13M 120.0 . . ?
C15M C14M C13M 120.0 . . ?
C15M C14M H14M 120.0 . . ?
C13M C14M H14M 120.0 . . ?
C16M C15M C14M 120.0 . . ?
C16M C15M H15M 120.0 . . ?
C14M C15M H15M 120.0 . . ?
C23M C16M C15M 119.8(15) . . ?
C23M C16M N11M 120.2(15) . . ?
C15M C16M N11M 120.0 . . ?
N22M N21M C25M 108.0 . . ?
N22M N21M C26M 121.1(16) . . ?
C25M N21M C26M 130.9(16) . . ?
C23M N22M N21M 108.0 . . ?
C23M N22M Cu11 109.7(10) . . ?
N21M N22M Cu11 141.5(10) . . ?
C16M C23M N22M 115.0(16) . . ?
C16M C23M C24M 136.9(16) . . ?
N22M C23M C24M 108.0 . . ?
C25M C24M C23M 108.0 . . ?
C25M C24M H24M 126.0 . . ?
C23M C24M H24M 126.0 . . ?
C24M C25M N21M 108.0 . . ?
C24M C25M H25M 126.0 . . ?
N21M C25M H25M 126.0 . . ?
N21M C26M C51M 108.2(13) . . ?
N21M C26M H261 110.0 . . ?
C51M C26M H261 110.0 . . ?
N21M C26M H262 110.0 . . ?
C51M C26M H262 110.0 . . ?
H261 C26M H262 108.4 . . ?
C32M N31M C36M 120.0 . . ?
C32M N31M Cu12 119.0(9) . . ?
C36M N31M Cu12 120.9(9) . . ?
C33M C32M N31M 120.0 . . ?
C33M C32M H32M 120.0 . . ?
N31M C32M H32M 120.0 . . ?
C32M C33M C34M 120.0 . . ?
C32M C33M H33M 120.0 . . ?
C34M C33M H33M 120.0 . . ?
C33M C34M C35M 120.0 . . ?
C33M C34M H34M 120.0 . . ?
C35M C34M H34M 120.0 . . ?
C36M C35M C34M 120.0 . . ?
C36M C35M H35M 120.0 . . ?
C34M C35M H35M 120.0 . . ?
C43M C36M C35M 126.2(14) . . ?
C43M C36M N31M 113.8(14) . . ?
C35M C36M N31M 120.0 . . ?
N42M N41M C45M 108.0 . . ?
N42M N41M C46M 122.7(16) . . ?
C45M N41M C46M 128.2(16) . . ?
C43M N42M N41M 108.0 . . ?
C43M N42M Cu12 108.4(9) . . ?
N41M N42M Cu12 143.0(9) . . ?
C36M C43M N42M 121.3(14) . . ?
C36M C43M C44M 130.6(14) . . ?
N42M C43M C44M 108.0 . . ?
C45M C44M C43M 108.0 . . ?
C45M C44M H44M 126.0 . . ?
C43M C44M H44M 126.0 . . ?
N41M C45M C44M 108.0 . . ?
N41M C45M H45M 126.0 . . ?
C44M C45M H45M 126.0 . . ?
N41M C46M C54M 114.9(13) . . ?
N41M C46M H461 108.5 . . ?
C54M C46M H461 108.5 . . ?
N41M C46M H462 108.5 . . ?
C54M C46M H462 108.5 . . ?
H461 C46M H462 107.5 . . ?
C52M C51M C56M 120.0 . . ?
C52M C51M C26M 121.9(8) . . ?
C56M C51M C26M 118.1(8) . . ?
C53M C52M C51M 120.0 . . ?
C53M C52M H52M 120.0 . . ?
C51M C52M H52M 120.0 . . ?
C52M C53M C54M 120.0 . . ?
C52M C53M H53M 120.0 . . ?
C54M C53M H53M 120.0 . . ?
C53M C54M C55M 120.0 . . ?
C53M C54M C46M 121.9(9) . . ?
C55M C54M C46M 117.5(8) . . ?
C56M C55M C54M 120.0 . . ?
C56M C55M C64M 120.0 . . ?
C54M C55M C64M 120.0 . . ?
C55M C56M C61M 120.0 . . ?
C55M C56M C51M 120.0 . . ?
C61M C56M C51M 120.0 . . ?
C56M C61M C62M 120.0 . . ?
C56M C61M H61M 120.0 . . ?
C62M C61M H61M 120.0 . . ?
C63M C62M C61M 120.0 . . ?
C63M C62M H62M 120.0 . . ?
C61M C62M H62M 120.0 . . ?
C64M C63M C62M 120.0 . . ?
C64M C63M H63M 120.0 . . ?
C62M C63M H63M 120.0 . . ?
C63M C64M C55M 120.0 . . ?
C63M C64M H64M 120.0 . . ?
C55M C64M H64M 120.0 . . ?
C12N N11N C16N 120.0 . . ?
C12N N11N Cu6 120.2(8) . . ?
C16N N11N Cu6 119.8(8) . . ?
N11N C12N C13N 120.0 . . ?
N11N C12N H12N 120.0 . . ?
C13N C12N H12N 120.0 . . ?
C14N C13N C12N 120.0 . . ?
C14N C13N H13N 120.0 . . ?
C12N C13N H13N 120.0 . . ?
C15N C14N C13N 120.0 . . ?
C15N C14N H14N 120.0 . . ?
C13N C14N H14N 120.0 . . ?
C14N C15N C16N 120.0 . . ?
C14N C15N H15N 120.0 . . ?
C16N C15N H15N 120.0 . . ?
C23N C16N C15N 122.1(12) . . ?
C23N C16N N11N 117.8(12) . . ?
C15N C16N N11N 120.0 . . ?
C26N N21N C25N 131.4(13) . . ?
C26N N21N N22N 120.5(13) . . ?
C25N N21N N22N 108.0 . . ?
C23N N22N N21N 108.0 . . ?
C23N N22N Cu6 106.5(8) . . ?
N21N N22N Cu6 145.2(8) . . ?
C16N C23N N22N 119.8(12) . . ?
C16N C23N C24N 131.9(12) . . ?
N22N C23N C24N 108.0 . . ?
C23N C24N C25N 108.0 . . ?
C23N C24N H24N 126.0 . . ?
C25N C24N H24N 126.0 . . ?
N21N C25N C24N 108.0 . . ?
N21N C25N H25N 126.0 . . ?
C24N C25N H25N 126.0 . . ?
N21N C26N C51N 116.2(12) . . ?
N21N C26N H263 108.2 . . ?
C51N C26N H263 108.2 . . ?
N21N C26N H264 108.2 . . ?
C51N C26N H264 108.2 . . ?
H263 C26N H264 107.4 . . ?
C32N N31N C36N 120.0 . . ?
C32N N31N Cu9 125.5(8) . . ?
C36N N31N Cu9 114.3(8) . . ?
C33N C32N N31N 120.0 . . ?
C33N C32N H32N 120.0 . . ?
N31N C32N H32N 120.0 . . ?
C34N C33N C32N 120.0 . . ?
C34N C33N H33N 120.0 . . ?
C32N C33N H33N 120.0 . . ?
C35N C34N C33N 120.0 . . ?
C35N C34N H34N 120.0 . . ?
C33N C34N H34N 120.0 . . ?
C34N C35N C36N 120.0 . . ?
C34N C35N H35N 120.0 . . ?
C36N C35N H35N 120.0 . . ?
C43N C36N C35N 120.7(12) . . ?
C43N C36N N31N 118.9(12) . . ?
C35N C36N N31N 120.0 . . ?
N42N N41N C45N 108.0 . . ?
N42N N41N C46N 123.3(13) . . ?
C45N N41N C46N 127.3(13) . . ?
N41N N42N C43N 108.0 . . ?
N41N N42N Cu9 136.7(9) . . ?
C43N N42N Cu9 114.8(9) . . ?
C36N C43N N42N 112.8(13) . . ?
C36N C43N C44N 139.2(13) . . ?
N42N C43N C44N 108.0 . . ?
C43N C44N C45N 108.0 . . ?
C43N C44N H44N 126.0 . . ?
C45N C44N H44N 126.0 . . ?
C44N C45N N41N 108.0 . . ?
C44N C45N H45N 126.0 . . ?
N41N C45N H45N 126.0 . . ?
N41N C46N C54N 108.8(11) . . ?
N41N C46N H463 109.9 . . ?
C54N C46N H463 109.9 . . ?
N41N C46N H464 109.9 . . ?
C54N C46N H464 109.9 . . ?
H463 C46N H464 108.3 . . ?
C52N C51N C56N 120.0 . . ?
C52N C51N C26N 117.1(8) . . ?
C56N C51N C26N 122.9(8) . . ?
C53N C52N C51N 120.0 . . ?
C53N C52N H52N 120.0 . . ?
C51N C52N H52N 120.0 . . ?
C52N C53N C54N 120.0 . . ?
C52N C53N H53N 120.0 . . ?
C54N C53N H53N 120.0 . . ?
C55N C54N C53N 120.0 . . ?
C55N C54N C46N 116.4(8) . . ?
C53N C54N C46N 123.2(8) . . ?
C56N C55N C54N 120.0 . . ?
C56N C55N C64N 120.0 . . ?
C54N C55N C64N 120.0 . . ?
C55N C56N C61N 120.0 . . ?
C55N C56N C51N 120.0 . . ?
C61N C56N C51N 120.0 . . ?
C56N C61N C62N 120.0 . . ?
C56N C61N H61N 120.0 . . ?
C62N C61N H61N 120.0 . . ?
C61N C62N C63N 120.0 . . ?
C61N C62N H62N 120.0 . . ?
C63N C62N H62N 120.0 . . ?
C64N C63N C62N 120.0 . . ?
C64N C63N H63N 120.0 . . ?
C62N C63N H63N 120.0 . . ?
C63N C64N C55N 120.0 . . ?
C63N C64N H64N 120.0 . . ?
C55N C64N H64N 120.0 . . ?
C12P N11P C16P 120.0 . . ?
C12P N11P Cu9 120.0(8) . . ?
C16P N11P Cu9 119.4(8) . . ?
N11P C12P C13P 120.0 . . ?
N11P C12P H12P 120.0 . . ?
C13P C12P H12P 120.0 . . ?
C12P C13P C14P 120.0 . . ?
C12P C13P H13P 120.0 . . ?
C14P C13P H13P 120.0 . . ?
C15P C14P C13P 120.0 . . ?
C15P C14P H14P 120.0 . . ?
C13P C14P H14P 120.0 . . ?
C14P C15P C16P 120.0 . . ?
C14P C15P H15P 120.0 . . ?
C16P C15P H15P 120.0 . . ?
C23P C16P C15P 119.2(12) . . ?
C23P C16P N11P 120.8(12) . . ?
C15P C16P N11P 120.0 . . ?
C26P N21P N22P 120.5(13) . . ?
C26P N21P C25P 131.4(13) . . ?
N22P N21P C25P 108.0 . . ?
N21P N22P C23P 108.0 . . ?
N21P N22P Cu9 144.4(7) . . ?
C23P N22P Cu9 107.3(8) . . ?
C16P C23P C24P 135.6(12) . . ?
C16P C23P N22P 116.2(12) . . ?
C24P C23P N22P 108.0 . . ?
C23P C24P C25P 108.0 . . ?
C23P C24P H24P 126.0 . . ?
C25P C24P H24P 126.0 . . ?
N21P C25P C24P 108.0 . . ?
N21P C25P H25P 126.0 . . ?
C24P C25P H25P 126.0 . . ?
N21P C26P C51P 115.3(13) . . ?
N21P C26P H265 108.5 . . ?
C51P C26P H265 108.5 . . ?
N21P C26P H266 108.5 . . ?
C51P C26P H266 108.5 . . ?
H265 C26P H266 107.5 . . ?
C32P N31P C36P 120.0 . . ?
C32P N31P Cu12 126.3(7) . . ?
C36P N31P Cu12 113.7(7) . . ?
C33P C32P N31P 120.0 . . ?
C33P C32P H32P 120.0 . . ?
N31P C32P H32P 120.0 . . ?
C32P C33P C34P 120.0 . . ?
C32P C33P H33P 120.0 . . ?
C34P C33P H33P 120.0 . . ?
C33P C34P C35P 120.0 . . ?
C33P C34P H34P 120.0 . . ?
C35P C34P H34P 120.0 . . ?
C36P C35P C34P 120.0 . . ?
C36P C35P H35P 120.0 . . ?
C34P C35P H35P 120.0 . . ?
C43P C36P C35P 123.0(11) . . ?
C43P C36P N31P 117.0(11) . . ?
C35P C36P N31P 120.0 . . ?
N42P N41P C45P 108.0 . . ?
N42P N41P C46P 125.6(12) . . ?
C45P N41P C46P 125.5(12) . . ?
N41P N42P C43P 108.0 . . ?
N41P N42P Cu12 137.8(8) . . ?
C43P N42P Cu12 113.2(8) . . ?
C36P C43P C44P 136.5(11) . . ?
C36P C43P N42P 115.3(11) . . ?
C44P C43P N42P 108.0 . . ?
C43P C44P C45P 108.0 . . ?
C43P C44P H44P 126.0 . . ?
C45P C44P H44P 126.0 . . ?
C44P C45P N41P 108.0 . . ?
C44P C45P H45P 126.0 . . ?
N41P C45P H45P 126.0 . . ?
N41P C46P C54P 118.2(14) . . ?
N41P C46P H465 107.8 . . ?
C54P C46P H465 107.8 . . ?
N41P C46P H466 107.8 . . ?
C54P C46P H466 107.8 . . ?
H465 C46P H466 107.1 . . ?
C52P C51P C56P 120.0 . . ?
C52P C51P C26P 121.7(9) . . ?
C56P C51P C26P 117.7(9) . . ?
C51P C52P C53P 120.0 . . ?
C51P C52P H52P 120.0 . . ?
C53P C52P H52P 120.0 . . ?
C54P C53P C52P 120.0 . . ?
C54P C53P H53P 120.0 . . ?
C52P C53P H53P 120.0 . . ?
C53P C54P C55P 120.0 . . ?
C53P C54P C46P 117.2(9) . . ?
C55P C54P C46P 122.5(9) . . ?
C56P C55P C54P 120.0 . . ?
C56P C55P C64P 120.0 . . ?
C54P C55P C64P 120.0 . . ?
C55P C56P C61P 120.0 . . ?
C55P C56P C51P 120.0 . . ?
C61P C56P C51P 120.0 . . ?
C62P C61P C56P 120.0 . . ?
C62P C61P H61P 120.0 . . ?
C56P C61P H61P 120.0 . . ?
C63P C62P C61P 120.0 . . ?
C63P C62P H62P 120.0 . . ?
C61P C62P H62P 120.0 . . ?
C64P C63P C62P 120.0 . . ?
C64P C63P H63P 120.0 . . ?
C62P C63P H63P 120.0 . . ?
C63P C64P C55P 120.0 . . ?
C63P C64P H64P 120.0 . . ?
C55P C64P H64P 120.0 . . ?
C12Q N11Q C16Q 120.0 . . ?
C12Q N11Q Cu6 125.1(8) . . ?
C16Q N11Q Cu6 114.7(8) . . ?
C13Q C12Q N11Q 120.0 . . ?
C13Q C12Q H12Q 120.0 . . ?
N11Q C12Q H12Q 120.0 . . ?
C12Q C13Q C14Q 120.0 . . ?
C12Q C13Q H13Q 120.0 . . ?
C14Q C13Q H13Q 120.0 . . ?
C13Q C14Q C15Q 120.0 . . ?
C13Q C14Q H14Q 120.0 . . ?
C15Q C14Q H14Q 120.0 . . ?
C16Q C15Q C14Q 120.0 . . ?
C16Q C15Q H15Q 120.0 . . ?
C14Q C15Q H15Q 120.0 . . ?
C23Q C16Q C15Q 125.1(12) . . ?
C23Q C16Q N11Q 114.8(12) . . ?
C15Q C16Q N11Q 120.0 . . ?
C26Q N21Q C25Q 127.1(14) . . ?
C26Q N21Q N22Q 124.6(14) . . ?
C25Q N21Q N22Q 108.0 . . ?
C23Q N22Q N21Q 108.0 . . ?
C23Q N22Q Cu6 110.5(9) . . ?
N21Q N22Q Cu6 140.6(9) . . ?
C16Q C23Q N22Q 118.6(13) . . ?
C16Q C23Q C24Q 133.0(13) . . ?
N22Q C23Q C24Q 108.0 . . ?
C25Q C24Q C23Q 108.0 . . ?
C25Q C24Q H24Q 126.0 . . ?
C23Q C24Q H24Q 126.0 . . ?
N21Q C25Q C24Q 108.0 . . ?
N21Q C25Q H25Q 126.0 . . ?
C24Q C25Q H25Q 126.0 . . ?
N21Q C26Q C51Q 114.8(14) . . ?
N21Q C26Q H267 108.6 . . ?
C51Q C26Q H267 108.6 . . ?
N21Q C26Q H268 108.6 . . ?
C51Q C26Q H268 108.6 . . ?
H267 C26Q H268 107.5 . . ?
C32Q N31Q C36Q 120.0 . . ?
C32Q N31Q Cu12 119.3(9) . . ?
C36Q N31Q Cu12 119.8(9) . . ?
C33Q C32Q N31Q 120.0 . . ?
C33Q C32Q H32Q 120.0 . . ?
N31Q C32Q H32Q 120.0 . . ?
C32Q C33Q C34Q 120.0 . . ?
C32Q C33Q H33Q 120.0 . . ?
C34Q C33Q H33Q 120.0 . . ?
C35Q C34Q C33Q 120.0 . . ?
C35Q C34Q H34Q 120.0 . . ?
C33Q C34Q H34Q 120.0 . . ?
C36Q C35Q C34Q 120.0 . . ?
C36Q C35Q H35Q 120.0 . . ?
C34Q C35Q H35Q 120.0 . . ?
C43Q C36Q C35Q 122.7(13) . . ?
C43Q C36Q N31Q 117.3(13) . . ?
C35Q C36Q N31Q 120.0 . . ?
C45Q N41Q N42Q 108.0 . . ?
C45Q N41Q C46Q 129.6(14) . . ?
N42Q N41Q C46Q 122.3(14) . . ?
C43Q N42Q N41Q 108.0 . . ?
C43Q N42Q Cu12 109.1(9) . . ?
N41Q N42Q Cu12 142.9(9) . . ?
C36Q C43Q C44Q 134.5(13) . . ?
C36Q C43Q N42Q 117.0(13) . . ?
C44Q C43Q N42Q 108.0 . . ?
C43Q C44Q C45Q 108.0 . . ?
C43Q C44Q H44Q 126.0 . . ?
C45Q C44Q H44Q 126.0 . . ?
N41Q C45Q C44Q 108.0 . . ?
N41Q C45Q H45Q 126.0 . . ?
C44Q C45Q H45Q 126.0 . . ?
N41Q C46Q C54Q 109.8(12) . . ?
N41Q C46Q H467 109.7 . . ?
C54Q C46Q H467 109.7 . . ?
N41Q C46Q H468 109.7 . . ?
C54Q C46Q H468 109.7 . . ?
H467 C46Q H468 108.2 . . ?
C52Q C51Q C56Q 120.0 . . ?
C52Q C51Q C26Q 120.6(9) . . ?
C56Q C51Q C26Q 118.9(9) . . ?
C51Q C52Q C53Q 120.0 . . ?
C51Q C52Q H52Q 120.0 . . ?
C53Q C52Q H52Q 120.0 . . ?
C52Q C53Q C54Q 120.0 . . ?
C52Q C53Q H53Q 120.0 . . ?
C54Q C53Q H53Q 120.0 . . ?
C55Q C54Q C53Q 120.0 . . ?
C55Q C54Q C46Q 114.9(9) . . ?
C53Q C54Q C46Q 125.1(9) . . ?
C54Q C55Q C56Q 120.0 . . ?
C54Q C55Q C64Q 120.0 . . ?
C56Q C55Q C64Q 120.0 . . ?
C55Q C56Q C61Q 120.0 . . ?
C55Q C56Q C51Q 120.0 . . ?
C61Q C56Q C51Q 120.0 . . ?
C56Q C61Q C62Q 120.0 . . ?
C56Q C61Q H61Q 120.0 . . ?
C62Q C61Q H61Q 120.0 . . ?
C63Q C62Q C61Q 120.0 . . ?
C63Q C62Q H62Q 120.0 . . ?
C61Q C62Q H62Q 120.0 . . ?
C62Q C63Q C64Q 120.0 . . ?
C62Q C63Q H63Q 120.0 . . ?
C64Q C63Q H63Q 120.0 . . ?
C63Q C64Q C55Q 120.0 . . ?
C63Q C64Q H64Q 120.0 . . ?
C55Q C64Q H64Q 120.0 . . ?
O4A Cl1A O3A 112.4(8) . . ?
O4A Cl1A O5A 108.6(7) . . ?
O3A Cl1A O5A 108.1(7) . . ?
O4A Cl1A O2A 109.7(8) . . ?
O3A Cl1A O2A 108.9(7) . . ?
O5A Cl1A O2A 109.0(8) . . ?
O3B Cl1B O4B 109.4(7) . . ?
O3B Cl1B O5B 109.8(7) . . ?
O4B Cl1B O5B 109.8(7) . . ?
O3B Cl1B O2B 109.9(7) . . ?
O4B Cl1B O2B 110.1(7) . . ?
O5B Cl1B O2B 107.7(7) . . ?
O5C Cl1C O2C 109.7(10) . . ?
O5C Cl1C O3C 110.8(10) . . ?
O2C Cl1C O3C 109.1(10) . . ?
O5C Cl1C O4C 109.3(11) . . ?
O2C Cl1C O4C 109.7(10) . . ?
O3C Cl1C O4C 108.2(10) . . ?
O3D Cl1D O2D 114.4(13) . . ?
O3D Cl1D O5D 111.1(12) . . ?
O2D Cl1D O5D 106.5(12) . . ?
O3D Cl1D O4D 110.3(13) . . ?
O2D Cl1D O4D 106.1(12) . . ?
O5D Cl1D O4D 108.1(12) . . ?
O5E Cl1E O2E 115.5(12) . . ?
O5E Cl1E O4E 110.3(12) . . ?
O2E Cl1E O4E 108.2(11) . . ?
O5E Cl1E O3E 109.9(11) . . ?
O2E Cl1E O3E 107.8(11) . . ?
O4E Cl1E O3E 104.6(11) . . ?
Cl1E O2E Cu10 127.1(14) . . ?
O4F Cl1F O2F 110.1(10) . . ?
O4F Cl1F O5F 111.5(10) . . ?
O2F Cl1F O5F 110.7(10) . . ?
O4F Cl1F O3F 110.6(10) . . ?
O2F Cl1F O3F 110.2(10) . . ?
O5F Cl1F O3F 103.6(9) . . ?
O2G Cl1G O3G 113.7(9) . . ?
O2G Cl1G O4G 111.1(9) . . ?
O3G Cl1G O4G 109.1(9) . . ?
O2G Cl1G O5G 108.2(9) . . ?
O3G Cl1G O5G 109.6(9) . . ?
O4G Cl1G O5G 104.8(8) . . ?
O3H Cl1H O4H 112.7(11) . . ?
O3H Cl1H O2H 113.2(11) . . ?
O4H Cl1H O2H 108.3(11) . . ?
O3H Cl1H O5H 106.5(11) . . ?
O4H Cl1H O5H 108.8(10) . . ?
O2H Cl1H O5H 107.2(10) . . ?
O2J Cl1J O3J 111.5(10) . . ?
O2J Cl1J O4J 113.5(10) . . ?
O3J Cl1J O4J 111.6(10) . . ?
O2J Cl1J O5J 106.7(10) . . ?
O3J Cl1J O5J 106.9(10) . . ?
O4J Cl1J O5J 106.1(9) . . ?
O3K Cl1K O4K 111.7(8) . . ?
O3K Cl1K O2K 109.5(8) . . ?
O4K Cl1K O2K 108.0(8) . . ?
O3K Cl1K O5K 110.6(8) . . ?
O4K Cl1K O5K 109.1(8) . . ?
O2K Cl1K O5K 107.8(8) . . ?
O4L Cl1L O3L 112.0(12) . . ?
O4L Cl1L O2L 111.3(12) . . ?
O3L Cl1L O2L 109.1(12) . . ?
O4L Cl1L O5L 109.9(12) . . ?
O3L Cl1L O5L 106.5(11) . . ?
O2L Cl1L O5L 107.9(11) . . ?
O3M Cl1M O2M 112.0(9) . . ?
O3M Cl1M O4M 112.3(9) . . ?
O2M Cl1M O4M 107.5(9) . . ?
O3M Cl1M O5M 108.4(9) . . ?
O2M Cl1M O5M 109.7(8) . . ?
O4M Cl1M O5M 106.8(8) . . ?
O3N Cl1N O5N 109.1(8) . . ?
O3N Cl1N O2N 110.6(9) . . ?
O5N Cl1N O2N 110.9(8) . . ?
O3N Cl1N O4N 108.9(8) . . ?
O5N Cl1N O4N 108.9(9) . . ?
O2N Cl1N O4N 108.5(8) . . ?
O4P Cl1P O3P 111.0(8) . . ?
O4P Cl1P O2P 110.4(7) . . ?
O3P Cl1P O2P 108.5(7) . . ?
O4P Cl1P O5P 110.1(7) . . ?
O3P Cl1P O5P 109.2(7) . . ?
O2P Cl1P O5P 107.7(7) . . ?
O4Q Cl1Q O2Q 114.4(12) . . ?
O4Q Cl1Q O3Q 110.2(11) . . ?
O2Q Cl1Q O3Q 108.0(11) . . ?
O4Q Cl1Q O5Q 108.7(11) . . ?
O2Q Cl1Q O5Q 108.0(11) . . ?
O3Q Cl1Q O5Q 107.4(11) . . ?
O2R Cl1R O5R 111.7(8) . . ?
O2R Cl1R O4R 110.4(8) . . ?
O5R Cl1R O4R 110.7(8) . . ?
O2R Cl1R O3R 108.5(7) . . ?
O5R Cl1R O3R 108.5(7) . . ?
O4R Cl1R O3R 106.9(8) . . ?
O2T Cl1T O3T 110.9(9) . . ?
O2T Cl1T O4T 109.2(9) . . ?
O3T Cl1T O4T 110.0(8) . . ?
O2T Cl1T O5T 110.9(9) . . ?
O3T Cl1T O5T 107.1(9) . . ?
O4T Cl1T O5T 108.6(9) . . ?
O5U Cl1U O3U 110.2(8) . . ?
O5U Cl1U O4U 110.1(8) . . ?
O3U Cl1U O4U 108.9(8) . . ?
O5U Cl1U O2U 111.1(8) . . ?
O3U Cl1U O2U 108.1(8) . . ?
O4U Cl1U O2U 108.4(8) . . ?
O3V Cl1V O5V 112.1(9) . . ?
O3V Cl1V O4V 111.0(8) . . ?
O5V Cl1V O4V 110.3(8) . . ?
O3V Cl1V O2V 108.4(8) . . ?
O5V Cl1V O2V 108.8(8) . . ?
O4V Cl1V O2V 106.0(8) . . ?
O4X Cl1X O5X 114.6(12) . . ?
O4X Cl1X O3X 110.2(12) . . ?
O5X Cl1X O3X 111.0(12) . . ?
O4X Cl1X O2X 109.6(12) . . ?
O5X Cl1X O2X 105.9(11) . . ?
O3X Cl1X O2X 104.9(11) . . ?
Cl1X O4X Cu4 142.7(16) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11C Cu1 N11A C12A -162(5) . . . . ?
N11D Cu1 N11A C12A -6.8(8) . . . . ?
N22A Cu1 N11A C12A 170.0(7) . . . . ?
N22D Cu1 N11A C12A 70.2(7) . . . . ?
N22C Cu1 N11A C12A -96.3(7) . . . . ?
N11C Cu1 N11A C16A 23(6) . . . . ?
N11D Cu1 N11A C16A 178.4(7) . . . . ?
N22A Cu1 N11A C16A -4.8(6) . . . . ?
N22D Cu1 N11A C16A -104.6(7) . . . . ?
N22C Cu1 N11A C16A 89.0(6) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Cu1 N11A C12A C13A -174.6(8) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C23A 174.5(13) . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C23A -174.9(12) . . . . ?
Cu1 N11A C16A C23A 0.0(10) . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Cu1 N11A C16A C15A 174.9(8) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A C23A -174.5(15) . . . . ?
C25A N21A N22A Cu1 -171.4(12) . . . . ?
C26A N21A N22A Cu1 14.1(18) . . . . ?
N11A Cu1 N22A N21A 180(100) . . . . ?
N11C Cu1 N22A N21A 2.5(12) . . . . ?
N11D Cu1 N22A N21A -156(4) . . . . ?
N22D Cu1 N22A N21A -92.4(11) . . . . ?
N22C Cu1 N22A N21A 81.5(11) . . . . ?
N11A Cu1 N22A C23A 8.3(6) . . . . ?
N11C Cu1 N22A C23A -168.7(7) . . . . ?
N11D Cu1 N22A C23A 33(5) . . . . ?
N22D Cu1 N22A C23A 96.4(7) . . . . ?
N22C Cu1 N22A C23A -89.7(7) . . . . ?
C15A C16A C23A C24A 5.8(18) . . . . ?
N11A C16A C23A C24A -179.5(9) . . . . ?
C15A C16A C23A N22A -166.8(8) . . . . ?
N11A C16A C23A N22A 7.9(13) . . . . ?
N21A N22A C23A C16A 174.4(13) . . . . ?
Cu1 N22A C23A C16A -11.4(11) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Cu1 N22A C23A C24A 174.1(8) . . . . ?
C16A C23A C24A C25A -173.1(16) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
C26A N21A C25A C24A 174.5(15) . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C25A N21A C26A C51A 89.0(15) . . . . ?
N22A N21A C26A C51A -97.5(16) . . . . ?
N11B Cu2 N31A C32A -155(3) . . . . ?
N22B Cu2 N31A C32A -92.0(6) . . . . ?
N11G Cu2 N31A C32A 83.9(6) . . . . ?
N22G Cu2 N31A C32A 10.1(7) . . . . ?
N42A Cu2 N31A C32A 176.7(6) . . . . ?
N11B Cu2 N31A C36A 29(4) . . . . ?
N22B Cu2 N31A C36A 91.7(6) . . . . ?
N11G Cu2 N31A C36A -92.4(6) . . . . ?
N22G Cu2 N31A C36A -166.2(6) . . . . ?
N42A Cu2 N31A C36A 0.4(5) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Cu2 N31A C32A C33A -176.2(7) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C43A 177.8(11) . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C43A -177.8(11) . . . . ?
Cu2 N31A C36A C43A -1.4(10) . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Cu2 N31A C36A C35A 176.3(7) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A C43A -179.0(14) . . . . ?
C45A N41A N42A Cu2 165.0(11) . . . . ?
C46A N41A N42A Cu2 -14.0(17) . . . . ?
N11B Cu2 N42A C43A -175.5(7) . . . . ?
N31A Cu2 N42A C43A 0.6(6) . . . . ?
N22B Cu2 N42A C43A -98.6(7) . . . . ?
N11G Cu2 N42A C43A 86.3(6) . . . . ?
N22G Cu2 N42A C43A 66(2) . . . . ?
N11B Cu2 N42A N41A 19.4(11) . . . . ?
N31A Cu2 N42A N41A -164.5(11) . . . . ?
N22B Cu2 N42A N41A 96.4(11) . . . . ?
N11G Cu2 N42A N41A -78.7(11) . . . . ?
N22G Cu2 N42A N41A -99(2) . . . . ?
C35A C36A C43A N42A -175.8(6) . . . . ?
N31A C36A C43A N42A 2.0(12) . . . . ?
C35A C36A C43A C44A -10.1(15) . . . . ?
N31A C36A C43A C44A 167.6(9) . . . . ?
N41A N42A C43A C36A 169.1(12) . . . . ?
Cu2 N42A C43A C36A -1.5(10) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Cu2 N42A C43A C44A -170.6(7) . . . . ?
C36A C43A C44A C45A -166.6(15) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C46A N41A C45A C44A 179.0(14) . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C45A N41A C46A C54A 95.1(14) . . . . ?
N42A N41A C46A C54A -86.1(15) . . . . ?
N21A C26A C51A C52A -5.7(18) . . . . ?
N21A C26A C51A C56A 167.6(11) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C26A C51A C52A C53A 173.3(11) . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A C46A 177.5(11) . . . . ?
N41A C46A C54A C53A -14.1(17) . . . . ?
N41A C46A C54A C55A 163.4(10) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C46A C54A C55A C56A -177.6(10) . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C46A C54A C55A C64A 2.4(10) . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C26A C51A C56A C61A 6.6(10) . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C26A C51A C56A C55A -173.4(11) . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
N31A Cu2 N11B C12B -126(4) . . . . ?
N22B Cu2 N11B C12B 169.4(6) . . . . ?
N11G Cu2 N11B C12B -5.7(7) . . . . ?
N22G Cu2 N11B C12B 68.7(6) . . . . ?
N42A Cu2 N11B C12B -98.4(6) . . . . ?
N31A Cu2 N11B C16B 53(4) . . . . ?
N22B Cu2 N11B C16B -11.5(5) . . . . ?
N11G Cu2 N11B C16B 173.4(6) . . . . ?
N22G Cu2 N11B C16B -112.2(6) . . . . ?
N42A Cu2 N11B C16B 80.7(5) . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Cu2 N11B C12B C13B 179.1(7) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C23B 174.7(13) . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C23B -175.7(10) . . . . ?
Cu2 N11B C16B C23B 5.2(9) . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Cu2 N11B C16B C15B -179.1(7) . . . . ?
C26B N21B N22B C23B -174.3(13) . . . . ?
C25B N21B N22B C23B 0.0 . . . . ?
C26B N21B N22B Cu2 24.9(16) . . . . ?
C25B N21B N22B Cu2 -160.9(11) . . . . ?
N11B Cu2 N22B N21B 174.8(11) . . . . ?
N31A Cu2 N22B N21B 2.3(11) . . . . ?
N11G Cu2 N22B N21B -143(4) . . . . ?
N22G Cu2 N22B N21B -96.7(10) . . . . ?
N42A Cu2 N22B N21B 79.4(10) . . . . ?
N11B Cu2 N22B C23B 14.1(6) . . . . ?
N31A Cu2 N22B C23B -158.4(6) . . . . ?
N11G Cu2 N22B C23B 56(4) . . . . ?
N22G Cu2 N22B C23B 102.6(6) . . . . ?
N42A Cu2 N22B C23B -81.3(6) . . . . ?
C15B C16B C23B N22B -166.1(7) . . . . ?
N11B C16B C23B N22B 9.0(12) . . . . ?
C15B C16B C23B C24B 7.4(16) . . . . ?
N11B C16B C23B C24B -177.5(8) . . . . ?
N21B N22B C23B C16B 174.7(13) . . . . ?
Cu2 N22B C23B C16B -18.1(11) . . . . ?
N21B N22B C23B C24B 0.0 . . . . ?
Cu2 N22B C23B C24B 167.3(7) . . . . ?
C16B C23B C24B C25B -174.2(14) . . . . ?
N22B C23B C24B C25B 0.0 . . . . ?
C26B N21B C25B C24B 173.9(14) . . . . ?
N22B N21B C25B C24B 0.0 . . . . ?
C23B C24B C25B N21B 0.0 . . . . ?
C25B N21B C26B C51B 89.4(15) . . . . ?
N22B N21B C26B C51B -97.6(15) . . . . ?
N31C Cu3 N31B C32B -130(5) . . . . ?
N22K Cu3 N31B C32B 14.4(8) . . . . ?
N42B Cu3 N31B C32B 176.7(7) . . . . ?
N42C Cu3 N31B C32B -89.6(7) . . . . ?
N11K Cu3 N31B C32B 86.7(8) . . . . ?
N31C Cu3 N31B C36B 51(6) . . . . ?
N22K Cu3 N31B C36B -164.1(7) . . . . ?
N42B Cu3 N31B C36B -1.8(6) . . . . ?
N42C Cu3 N31B C36B 91.8(6) . . . . ?
N11K Cu3 N31B C36B -91.9(7) . . . . ?
C36B N31B C32B C33B 0.0 . . . . ?
Cu3 N31B C32B C33B -178.5(7) . . . . ?
N31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C43B 175.6(12) . . . . ?
C34B C35B C36B N31B 0.0 . . . . ?
C32B N31B C36B C43B -175.9(11) . . . . ?
Cu3 N31B C36B C43B 2.7(10) . . . . ?
C32B N31B C36B C35B 0.0 . . . . ?
Cu3 N31B C36B C35B 178.6(7) . . . . ?
C45B N41B N42B C43B 0.0 . . . . ?
C46B N41B N42B C43B 175.8(13) . . . . ?
C45B N41B N42B Cu3 168.7(12) . . . . ?
C46B N41B N42B Cu3 -15.5(17) . . . . ?
N31B Cu3 N42B N41B -168.0(11) . . . . ?
N31C Cu3 N42B N41B 16.5(12) . . . . ?
N22K Cu3 N42B N41B -102.1(19) . . . . ?
N42C Cu3 N42B N41B 95.1(11) . . . . ?
N11K Cu3 N42B N41B -76.9(11) . . . . ?
N31B Cu3 N42B C43B 0.7(6) . . . . ?
N31C Cu3 N42B C43B -174.8(7) . . . . ?
N22K Cu3 N42B C43B 66.6(19) . . . . ?
N42C Cu3 N42B C43B -96.2(7) . . . . ?
N11K Cu3 N42B C43B 91.8(6) . . . . ?
C35B C36B C43B C44B -6.6(17) . . . . ?
N31B C36B C43B C44B 169.2(9) . . . . ?
C35B C36B C43B N42B -177.8(7) . . . . ?
N31B C36B C43B N42B -2.1(13) . . . . ?
N41B N42B C43B C36B 173.2(13) . . . . ?
Cu3 N42B C43B C36B 0.5(11) . . . . ?
N41B N42B C43B C44B 0.0 . . . . ?
Cu3 N42B C43B C44B -172.7(8) . . . . ?
C36B C43B C44B C45B -171.9(15) . . . . ?
N42B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B N41B 0.0 . . . . ?
N42B N41B C45B C44B 0.0 . . . . ?
C46B N41B C45B C44B -175.2(15) . . . . ?
N42B N41B C46B C54B -88.4(16) . . . . ?
C45B N41B C46B C54B 86.3(17) . . . . ?
N21B C26B C51B C52B -7.0(19) . . . . ?
N21B C26B C51B C56B 167.6(12) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C26B C51B C52B C53B 174.7(11) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C46B 177.2(12) . . . . ?
N41B C46B C54B C55B 168.4(11) . . . . ?
N41B C46B C54B C53B -8.8(19) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C46B C54B C55B C56B -177.2(11) . . . . ?
C53B C54B C55B C64B 180.0 . . . . ?
C46B C54B C55B C64B 2.8(11) . . . . ?
C54B C55B C56B C61B 180.0 . . . . ?
C64B C55B C56B C61B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C64B C55B C56B C51B 180.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C26B C51B C56B C55B -174.6(11) . . . . ?
C52B C51B C56B C61B 180.0 . . . . ?
C26B C51B C56B C61B 5.4(11) . . . . ?
C55B C56B C61B C62B 0.0 . . . . ?
C51B C56B C61B C62B 180.0 . . . . ?
C56B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C55B 0.0 . . . . ?
C54B C55B C64B C63B 180.0 . . . . ?
C56B C55B C64B C63B 0.0 . . . . ?
N11A Cu1 N11C C12C -120(5) . . . . ?
N11D Cu1 N11C C12C 84.3(8) . . . . ?
N22A Cu1 N11C C12C -92.9(7) . . . . ?
N22D Cu1 N11C C12C 7.2(8) . . . . ?
N22C Cu1 N11C C12C 172.8(7) . . . . ?
N11A Cu1 N11C C16C 63(5) . . . . ?
N11D Cu1 N11C C16C -92.1(7) . . . . ?
N22A Cu1 N11C C16C 90.8(6) . . . . ?
N22D Cu1 N11C C16C -169.1(7) . . . . ?
N22C Cu1 N11C C16C -3.5(6) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Cu1 N11C C12C C13C -176.2(8) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C14C C15C C16C C23C 174.6(12) . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Cu1 N11C C16C C15C 176.5(7) . . . . ?
C12C N11C C16C C23C -174.9(11) . . . . ?
Cu1 N11C C16C C23C 1.6(10) . . . . ?
C26C N21C N22C C23C 175.0(15) . . . . ?
C25C N21C N22C C23C 0.0 . . . . ?
C26C N21C N22C Cu1 -1.5(19) . . . . ?
C25C N21C N22C Cu1 -176.5(13) . . . . ?
N11A Cu1 N22C N21C 7.1(12) . . . . ?
N11C Cu1 N22C N21C -178.8(12) . . . . ?
N11D Cu1 N22C N21C -87.7(12) . . . . ?
N22A Cu1 N22C N21C 85.6(12) . . . . ?
N22D Cu1 N22C N21C -116(2) . . . . ?
N11A Cu1 N22C C23C -169.4(7) . . . . ?
N11C Cu1 N22C C23C 4.7(6) . . . . ?
N11D Cu1 N22C C23C 95.8(7) . . . . ?
N22A Cu1 N22C C23C -90.9(7) . . . . ?
N22D Cu1 N22C C23C 67(2) . . . . ?
C15C C16C C23C C24C 3.9(17) . . . . ?
N11C C16C C23C C24C 178.6(9) . . . . ?
C15C C16C C23C N22C -171.5(7) . . . . ?
N11C C16C C23C N22C 3.2(13) . . . . ?
N21C N22C C23C C16C 176.5(13) . . . . ?
Cu1 N22C C23C C16C -5.7(11) . . . . ?
N21C N22C C23C C24C 0.0 . . . . ?
Cu1 N22C C23C C24C 177.8(8) . . . . ?
C16C C23C C24C C25C -175.9(15) . . . . ?
N22C C23C C24C C25C 0.0 . . . . ?
C23C C24C C25C N21C 0.0 . . . . ?
C26C N21C C25C C24C -174.5(16) . . . . ?
N22C N21C C25C C24C 0.0 . . . . ?
N22C N21C C26C C51C -87.9(19) . . . . ?
C25C N21C C26C C51C 85.9(19) . . . . ?
N31B Cu3 N31C C32C -153(5) . . . . ?
N22K Cu3 N31C C32C 62.2(8) . . . . ?
N42B Cu3 N31C C32C -100.8(7) . . . . ?
N42C Cu3 N31C C32C 165.6(8) . . . . ?
N11K Cu3 N31C C32C -10.1(8) . . . . ?
N31B Cu3 N31C C36C 29(6) . . . . ?
N22K Cu3 N31C C36C -115.6(7) . . . . ?
N42B Cu3 N31C C36C 81.4(6) . . . . ?
N42C Cu3 N31C C36C -12.2(6) . . . . ?
N11K Cu3 N31C C36C 172.1(7) . . . . ?
C36C N31C C32C C33C 0.0 . . . . ?
Cu3 N31C C32C C33C -177.7(8) . . . . ?
N31C C32C C33C C34C 0.0 . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
C34C C35C C36C N31C 0.0 . . . . ?
C34C C35C C36C C43C 171.5(13) . . . . ?
C32C N31C C36C C35C 0.0 . . . . ?
Cu3 N31C C36C C35C 177.9(8) . . . . ?
C32C N31C C36C C43C -171.9(12) . . . . ?
Cu3 N31C C36C C43C 5.9(11) . . . . ?
C45C N41C N42C C43C 0.0 . . . . ?
C46C N41C N42C C43C -176.3(14) . . . . ?
C45C N41C N42C Cu3 -165.7(13) . . . . ?
C46C N41C N42C Cu3 18.0(19) . . . . ?
N31B Cu3 N42C N41C 5.5(13) . . . . ?
N31C Cu3 N42C N41C -178.2(13) . . . . ?
N22K Cu3 N42C N41C -88.9(12) . . . . ?
N42B Cu3 N42C N41C 85.2(12) . . . . ?
N11K Cu3 N42C N41C -152(3) . . . . ?
N31B Cu3 N42C C43C -160.2(7) . . . . ?
N31C Cu3 N42C C43C 16.2(7) . . . . ?
N22K Cu3 N42C C43C 105.4(7) . . . . ?
N42B Cu3 N42C C43C -80.5(7) . . . . ?
N11K Cu3 N42C C43C 43(4) . . . . ?
C35C C36C C43C N42C -162.0(8) . . . . ?
N31C C36C C43C N42C 9.7(13) . . . . ?
C35C C36C C43C C44C 5.4(18) . . . . ?
N31C C36C C43C C44C 177.2(10) . . . . ?
N41C N42C C43C C36C 170.6(13) . . . . ?
Cu3 N42C C43C C36C -18.5(11) . . . . ?
N41C N42C C43C C44C 0.0 . . . . ?
Cu3 N42C C43C C44C 170.9(8) . . . . ?
C36C C43C C44C C45C -168.2(17) . . . . ?
N42C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C N41C 0.0 . . . . ?
N42C N41C C45C C44C 0.0 . . . . ?
C46C N41C C45C C44C 176.1(15) . . . . ?
N42C N41C C46C C54C -89.0(18) . . . . ?
C45C N41C C46C C54C 95.5(17) . . . . ?
N21C C26C C51C C52C -17(2) . . . . ?
N21C C26C C51C C56C 161.6(13) . . . . ?
C56C C51C C52C C53C 0.0 . . . . ?
C26C C51C C52C C53C 178.9(13) . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C52C C53C C54C C46C 177.4(12) . . . . ?
N41C C46C C54C C53C -12(2) . . . . ?
N41C C46C C54C C55C 165.0(12) . . . . ?
C53C C54C C55C C56C 0.0 . . . . ?
C46C C54C C55C C56C -177.3(13) . . . . ?
C53C C54C C55C C64C 180.0 . . . . ?
C46C C54C C55C C64C 2.7(13) . . . . ?
C54C C55C C56C C61C 180.0 . . . . ?
C64C C55C C56C C61C 0.0 . . . . ?
C54C C55C C56C C51C 0.0 . . . . ?
C64C C55C C56C C51C 180.0 . . . . ?
C52C C51C C56C C61C 180.0 . . . . ?
C26C C51C C56C C61C 1.1(13) . . . . ?
C52C C51C C56C C55C 0.0 . . . . ?
C26C C51C C56C C55C -178.9(13) . . . . ?
C55C C56C C61C C62C 0.0 . . . . ?
C51C C56C C61C C62C 180.0 . . . . ?
C56C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C55C 0.0 . . . . ?
C54C C55C C64C C63C 180.0 . . . . ?
C56C C55C C64C C63C 0.0 . . . . ?
N11A Cu1 N11D C12D -87.2(8) . . . . ?
N11C Cu1 N11D C12D 90.2(9) . . . . ?
N22A Cu1 N11D C12D -111(4) . . . . ?
N22D Cu1 N11D C12D -176.2(9) . . . . ?
N22C Cu1 N11D C12D 11.7(8) . . . . ?
N11A Cu1 N11D C16D 89.4(7) . . . . ?
N11C Cu1 N11D C16D -93.2(8) . . . . ?
N22A Cu1 N11D C16D 66(5) . . . . ?
N22D Cu1 N11D C16D 0.5(7) . . . . ?
N22C Cu1 N11D C16D -171.7(7) . . . . ?
C16D N11D C12D C13D 0.0 . . . . ?
Cu1 N11D C12D C13D 176.5(9) . . . . ?
N11D C12D C13D C14D 0.0 . . . . ?
C12D C13D C14D C15D 0.0 . . . . ?
C13D C14D C15D C16D 0.0 . . . . ?
C14D C15D C16D C23D -175.5(15) . . . . ?
C14D C15D C16D N11D 0.0 . . . . ?
C12D N11D C16D C23D 175.8(14) . . . . ?
Cu1 N11D C16D C23D -1.0(12) . . . . ?
C12D N11D C16D C15D 0.0 . . . . ?
Cu1 N11D C16D C15D -176.8(9) . . . . ?
C25D N21D N22D C23D 0.0 . . . . ?
C26D N21D N22D C23D 172.2(15) . . . . ?
C25D N21D N22D Cu1 174.7(14) . . . . ?
C26D N21D N22D Cu1 -13(2) . . . . ?
N11A Cu1 N22D N21D 90.4(13) . . . . ?
N11C Cu1 N22D N21D -84.7(13) . . . . ?
N11D Cu1 N22D N21D -174.6(14) . . . . ?
N22A Cu1 N22D N21D 12.7(14) . . . . ?
N22C Cu1 N22D N21D -145.4(19) . . . . ?
N11A Cu1 N22D C23D -95.0(8) . . . . ?
N11C Cu1 N22D C23D 90.0(7) . . . . ?
N11D Cu1 N22D C23D 0.1(7) . . . . ?
N22A Cu1 N22D C23D -172.7(7) . . . . ?
N22C Cu1 N22D C23D 29(2) . . . . ?
C15D C16D C23D N22D 176.8(8) . . . . ?
N11D C16D C23D N22D 1.2(16) . . . . ?
C15D C16D C23D C24D -9(2) . . . . ?
N11D C16D C23D C24D 175.8(10) . . . . ?
N21D N22D C23D C16D 175.8(16) . . . . ?
Cu1 N22D C23D C16D -0.7(14) . . . . ?
N21D N22D C23D C24D 0.0 . . . . ?
Cu1 N22D C23D C24D -176.5(10) . . . . ?
C16D C23D C24D C25D -175.1(18) . . . . ?
N22D C23D C24D C25D 0.0 . . . . ?
C23D C24D C25D N21D 0.0 . . . . ?
N22D N21D C25D C24D 0.0 . . . . ?
C26D N21D C25D C24D -171.9(16) . . . . ?
N22D N21D C26D C51D -75(2) . . . . ?
C25D N21D C26D C51D 96.2(18) . . . . ?
N11E Cu4 N31D C32D -68(20) . . . . ?
O4X Cu4 N31D C32D -86.3(10) . . . . ?
N22E Cu4 N31D C32D 81.0(8) . . . . ?
N42D Cu4 N31D C32D 176.0(8) . . . . ?
N11E Cu4 N31D C36D 112(20) . . . . ?
O4X Cu4 N31D C36D 93.7(9) . . . . ?
N22E Cu4 N31D C36D -99.0(7) . . . . ?
N42D Cu4 N31D C36D -3.9(7) . . . . ?
C36D N31D C32D C33D 0.0 . . . . ?
Cu4 N31D C32D C33D -180.0(9) . . . . ?
N31D C32D C33D C34D 0.0 . . . . ?
C32D C33D C34D C35D 0.0 . . . . ?
C33D C34D C35D C36D 0.0 . . . . ?
C34D C35D C36D C43D -179.8(14) . . . . ?
C34D C35D C36D N31D 0.0 . . . . ?
C32D N31D C36D C43D 179.8(13) . . . . ?
Cu4 N31D C36D C43D -0.2(12) . . . . ?
C32D N31D C36D C35D 0.0 . . . . ?
Cu4 N31D C36D C35D 180.0(8) . . . . ?
C45D N41D N42D C43D 0.0 . . . . ?
C46D N41D N42D C43D 179.4(15) . . . . ?
C45D N41D N42D Cu4 -175.9(14) . . . . ?
C46D N41D N42D Cu4 4(2) . . . . ?
N11E Cu4 N42D C43D -171.0(8) . . . . ?
O4X Cu4 N42D C43D -80.9(9) . . . . ?
N31D Cu4 N42D C43D 7.1(7) . . . . ?
N22E Cu4 N42D C43D 106.5(8) . . . . ?
N11E Cu4 N42D N41D 4.8(14) . . . . ?
O4X Cu4 N42D N41D 95.0(14) . . . . ?
N31D Cu4 N42D N41D -177.0(14) . . . . ?
N22E Cu4 N42D N41D -77.6(14) . . . . ?
C35D C36D C43D C44D -2(2) . . . . ?
N31D C36D C43D C44D 177.7(11) . . . . ?
C35D C36D C43D N42D -173.2(8) . . . . ?
N31D C36D C43D N42D 6.9(15) . . . . ?
N41D N42D C43D C36D 173.0(15) . . . . ?
Cu4 N42D C43D C36D -9.6(13) . . . . ?
N41D N42D C43D C44D 0.0 . . . . ?
Cu4 N42D C43D C44D 177.3(9) . . . . ?
C36D C43D C44D C45D -171.4(18) . . . . ?
N42D C43D C44D C45D 0.0 . . . . ?
N42D N41D C45D C44D 0.0 . . . . ?
C46D N41D C45D C44D -179.4(15) . . . . ?
C43D C44D C45D N41D 0.0 . . . . ?
N42D N41D C46D C54D -81.4(19) . . . . ?
C45D N41D C46D C54D 97.9(17) . . . . ?
N21D C26D C51D C52D -18(2) . . . . ?
N21D C26D C51D C56D 168.0(12) . . . . ?
C56D C51D C52D C53D 0.0 . . . . ?
C26D C51D C52D C53D -174.1(15) . . . . ?
C51D C52D C53D C54D 0.0 . . . . ?
C52D C53D C54D C55D 0.0 . . . . ?
C52D C53D C54D C46D 176.2(15) . . . . ?
N41D C46D C54D C55D 176.7(12) . . . . ?
N41D C46D C54D C53D 0(2) . . . . ?
C53D C54D C55D C56D 0.0 . . . . ?
C46D C54D C55D C56D -176.4(14) . . . . ?
C53D C54D C55D C64D 180.0 . . . . ?
C46D C54D C55D C64D 3.6(14) . . . . ?
C54D C55D C56D C61D 180.0 . . . . ?
C64D C55D C56D C61D 0.0 . . . . ?
C54D C55D C56D C51D 0.0 . . . . ?
C64D C55D C56D C51D 180.0 . . . . ?
C52D C51D C56D C55D 0.0 . . . . ?
C26D C51D C56D C55D 174.5(14) . . . . ?
C52D C51D C56D C61D 180.0 . . . . ?
C26D C51D C56D C61D -5.5(14) . . . . ?
C55D C56D C61D C62D 0.0 . . . . ?
C51D C56D C61D C62D 180.0 . . . . ?
C56D C61D C62D C63D 0.0 . . . . ?
C61D C62D C63D C64D 0.0 . . . . ?
C62D C63D C64D C55D 0.0 . . . . ?
C56D C55D C64D C63D 0.0 . . . . ?
C54D C55D C64D C63D 180.0 . . . . ?
O4X Cu4 N11E C12E -12.6(11) . . . . ?
N31D Cu4 N11E C12E -31(20) . . . . ?
N22E Cu4 N11E C12E 179.9(9) . . . . ?
N42D Cu4 N11E C12E 84.7(8) . . . . ?
O4X Cu4 N11E C16E 168.2(9) . . . . ?
N31D Cu4 N11E C16E 150(20) . . . . ?
N22E Cu4 N11E C16E 0.7(7) . . . . ?
N42D Cu4 N11E C16E -94.5(7) . . . . ?
C16E N11E C12E C13E 0.0 . . . . ?
Cu4 N11E C12E C13E -179.2(9) . . . . ?
N11E C12E C13E C14E 0.0 . . . . ?
C12E C13E C14E C15E 0.0 . . . . ?
C13E C14E C15E C16E 0.0 . . . . ?
C14E C15E C16E C23E -177.4(15) . . . . ?
C14E C15E C16E N11E 0.0 . . . . ?
C12E N11E C16E C23E 177.6(14) . . . . ?
Cu4 N11E C16E C23E -3.1(12) . . . . ?
C12E N11E C16E C15E 0.0 . . . . ?
Cu4 N11E C16E C15E 179.3(8) . . . . ?
C25E N21E N22E C23E 0.0 . . . . ?
C26E N21E N22E C23E -174.7(16) . . . . ?
C25E N21E N22E Cu4 -179.1(14) . . . . ?
C26E N21E N22E Cu4 6(2) . . . . ?
N11E Cu4 N22E N21E -179(100) . . . . ?
O4X Cu4 N22E N21E 129(3) . . . . ?
N31D Cu4 N22E N21E 1.8(14) . . . . ?
N42D Cu4 N22E N21E -78.9(14) . . . . ?
N11E Cu4 N22E C23E 1.7(7) . . . . ?
O4X Cu4 N22E C23E -50(3) . . . . ?
N31D Cu4 N22E C23E -177.2(8) . . . . ?
N42D Cu4 N22E C23E 102.0(8) . . . . ?
C15E C16E C23E C24E -2(2) . . . . ?
N11E C16E C23E C24E -179.7(11) . . . . ?
C15E C16E C23E N22E -177.7(8) . . . . ?
N11E C16E C23E N22E 4.8(15) . . . . ?
N21E N22E C23E C16E 176.6(16) . . . . ?
Cu4 N22E C23E C16E -4.0(13) . . . . ?
N21E N22E C23E C24E 0.0 . . . . ?
Cu4 N22E C23E C24E 179.4(10) . . . . ?
C16E C23E C24E C25E -175.8(19) . . . . ?
N22E C23E C24E C25E 0.0 . . . . ?
N22E N21E C25E C24E 0.0 . . . . ?
C26E N21E C25E C24E 174.8(16) . . . . ?
C23E C24E C25E N21E 0.0 . . . . ?
C25E N21E C26E C51E -101.2(17) . . . . ?
N22E N21E C26E C51E 73(2) . . . . ?
N11F Cu5 N31E C32E -5(8) . . . . ?
N42E Cu5 N31E C32E -179.4(9) . . . . ?
O1S Cu5 N31E C32E -7.2(9) . . . . ?
N22F Cu5 N31E C32E 87.9(9) . . . . ?
N11F Cu5 N31E C36E 179(100) . . . . ?
N42E Cu5 N31E C36E 5.1(6) . . . . ?
O1S Cu5 N31E C36E 177.3(7) . . . . ?
N22F Cu5 N31E C36E -87.6(6) . . . . ?
C36E N31E C32E C33E 0.0 . . . . ?
Cu5 N31E C32E C33E -175.1(10) . . . . ?
N31E C32E C33E C34E 0.0 . . . . ?
C32E C33E C34E C35E 0.0 . . . . ?
C33E C34E C35E C36E 0.0 . . . . ?
C34E C35E C36E C43E -176.5(13) . . . . ?
C34E C35E C36E N31E 0.0 . . . . ?
C32E N31E C36E C43E 176.0(14) . . . . ?
Cu5 N31E C36E C43E -7.9(12) . . . . ?
C32E N31E C36E C35E 0.0 . . . . ?
Cu5 N31E C36E C35E 176.0(8) . . . . ?
C45E N41E N42E C43E 0.0 . . . . ?
C46E N41E N42E C43E -172.5(15) . . . . ?
C45E N41E N42E Cu5 -178.9(12) . . . . ?
C46E N41E N42E Cu5 8.6(18) . . . . ?
N31E Cu5 N42E C43E -2.8(8) . . . . ?
N11F Cu5 N42E C43E 177.7(8) . . . . ?
O1S Cu5 N42E C43E -40(3) . . . . ?
N22F Cu5 N42E C43E 100.5(8) . . . . ?
N31E Cu5 N42E N41E 176.0(12) . . . . ?
N11F Cu5 N42E N41E -3.4(13) . . . . ?
O1S Cu5 N42E N41E 139(3) . . . . ?
N22F Cu5 N42E N41E -80.6(12) . . . . ?
C35E C36E C43E C44E 3(2) . . . . ?
N31E C36E C43E C44E -173.6(13) . . . . ?
C35E C36E C43E N42E -178.2(7) . . . . ?
N31E C36E C43E N42E 5.5(15) . . . . ?
N41E N42E C43E C36E -179.5(13) . . . . ?
Cu5 N42E C43E C36E -0.3(11) . . . . ?
N41E N42E C43E C44E 0.0 . . . . ?
Cu5 N42E C43E C44E 179.2(9) . . . . ?
C36E C43E C44E C45E 179(2) . . . . ?
N42E C43E C44E C45E 0.0 . . . . ?
C43E C44E C45E N41E 0.0 . . . . ?
N42E N41E C45E C44E 0.0 . . . . ?
C46E N41E C45E C44E 171.4(17) . . . . ?
C45E N41E C46E C54E -92.9(18) . . . . ?
N42E N41E C46E C54E 77.6(18) . . . . ?
N21E C26E C51E C52E 5(2) . . . . ?
N21E C26E C51E C56E 178.8(13) . . . . ?
C56E C51E C52E C53E 0.0 . . . . ?
C26E C51E C52E C53E 174.2(13) . . . . ?
C51E C52E C53E C54E 0.0 . . . . ?
C52E C53E C54E C55E 0.0 . . . . ?
C52E C53E C54E C46E 177.3(16) . . . . ?
N41E C46E C54E C55E -177.7(11) . . . . ?
N41E C46E C54E C53E 5(2) . . . . ?
C53E C54E C55E C56E 0.0 . . . . ?
C46E C54E C55E C56E -177.8(13) . . . . ?
C53E C54E C55E C64E 180.0 . . . . ?
C46E C54E C55E C64E 2.2(13) . . . . ?
C54E C55E C56E C61E 180.0 . . . . ?
C64E C55E C56E C61E 0.0 . . . . ?
C54E C55E C56E C51E 0.0 . . . . ?
C64E C55E C56E C51E 180.0 . . . . ?
C52E C51E C56E C61E 180.0 . . . . ?
C26E C51E C56E C61E 5.8(13) . . . . ?
C52E C51E C56E C55E 0.0 . . . . ?
C26E C51E C56E C55E -174.2(13) . . . . ?
C55E C56E C61E C62E 0.0 . . . . ?
C51E C56E C61E C62E 180.0 . . . . ?
C56E C61E C62E C63E 0.0 . . . . ?
C61E C62E C63E C64E 0.0 . . . . ?
C62E C63E C64E C55E 0.0 . . . . ?
C54E C55E C64E C63E 180.0 . . . . ?
C56E C55E C64E C63E 0.0 . . . . ?
N31E Cu5 N11F C12F -91(7) . . . . ?
N42E Cu5 N11F C12F 83.2(8) . . . . ?
O1S Cu5 N11F C12F -88.8(8) . . . . ?
N22F Cu5 N11F C12F 174.9(8) . . . . ?
N31E Cu5 N11F C16F 84(8) . . . . ?
N42E Cu5 N11F C16F -101.6(7) . . . . ?
O1S Cu5 N11F C16F 86.3(7) . . . . ?
N22F Cu5 N11F C16F -10.0(6) . . . . ?
C16F N11F C12F C13F 0.0 . . . . ?
Cu5 N11F C12F C13F 174.9(9) . . . . ?
N11F C12F C13F C14F 0.0 . . . . ?
C12F C13F C14F C15F 0.0 . . . . ?
C13F C14F C15F C16F 0.0 . . . . ?
C14F C15F C16F C23F 175.5(12) . . . . ?
C14F C15F C16F N11F 0.0 . . . . ?
C12F N11F C16F C23F -175.2(13) . . . . ?
Cu5 N11F C16F C23F 9.4(12) . . . . ?
C12F N11F C16F C15F 0.0 . . . . ?
Cu5 N11F C16F C15F -175.4(8) . . . . ?
C25F N21F N22F C23F 0.0 . . . . ?
C26F N21F N22F C23F 177.3(14) . . . . ?
C25F N21F N22F Cu5 -169.0(12) . . . . ?
C26F N21F N22F Cu5 8.3(17) . . . . ?
N31E Cu5 N22F N21F 4.0(13) . . . . ?
N11F Cu5 N22F N21F 178.9(12) . . . . ?
N42E Cu5 N22F N21F -78.0(12) . . . . ?
O1S Cu5 N22F N21F 93.6(12) . . . . ?
N31E Cu5 N22F C23F -164.8(8) . . . . ?
N11F Cu5 N22F C23F 10.1(7) . . . . ?
N42E Cu5 N22F C23F 113.2(8) . . . . ?
O1S Cu5 N22F C23F -75.2(8) . . . . ?
C15F C16F C23F N22F -175.2(7) . . . . ?
N11F C16F C23F N22F 0.2(14) . . . . ?
C15F C16F C23F C24F 3.4(19) . . . . ?
N11F C16F C23F C24F 178.8(10) . . . . ?
N21F N22F C23F C16F 179.0(13) . . . . ?
Cu5 N22F C23F C16F -8.5(11) . . . . ?
N21F N22F C23F C24F 0.0 . . . . ?
Cu5 N22F C23F C24F 172.5(8) . . . . ?
C16F C23F C24F C25F -178.6(18) . . . . ?
N22F C23F C24F C25F 0.0 . . . . ?
N22F N21F C25F C24F 0.0 . . . . ?
C26F N21F C25F C24F -177.0(15) . . . . ?
C23F C24F C25F N21F 0.0 . . . . ?
C25F N21F C26F C51F 95.1(17) . . . . ?
N22F N21F C26F C51F -81.5(18) . . . . ?
N11N Cu6 N31F C32F 87.5(7) . . . . ?
N11Q Cu6 N31F C32F -85.4(7) . . . . ?
N22Q Cu6 N31F C32F -124(3) . . . . ?
N42F Cu6 N31F C32F -176.7(7) . . . . ?
N22N Cu6 N31F C32F 11.4(7) . . . . ?
N11N Cu6 N31F C36F -100.0(7) . . . . ?
N11Q Cu6 N31F C36F 87.1(7) . . . . ?
N22Q Cu6 N31F C36F 49(4) . . . . ?
N42F Cu6 N31F C36F -4.1(6) . . . . ?
N22N Cu6 N31F C36F -176.1(7) . . . . ?
C36F N31F C32F C33F 0.0 . . . . ?
Cu6 N31F C32F C33F 172.3(8) . . . . ?
N31F C32F C33F C34F 0.0 . . . . ?
C32F C33F C34F C35F 0.0 . . . . ?
C33F C34F C35F C36F 0.0 . . . . ?
C34F C35F C36F N31F 0.0 . . . . ?
C34F C35F C36F C43F -178.6(12) . . . . ?
C32F N31F C36F C35F 0.0 . . . . ?
Cu6 N31F C36F C35F -172.8(8) . . . . ?
C32F N31F C36F C43F 178.5(12) . . . . ?
Cu6 N31F C36F C43F 5.8(11) . . . . ?
C45F N41F N42F C43F 0.0 . . . . ?
C46F N41F N42F C43F 174.7(14) . . . . ?
C45F N41F N42F Cu6 177.2(12) . . . . ?
C46F N41F N42F Cu6 -8.1(17) . . . . ?
N11N Cu6 N42F N41F -86.1(11) . . . . ?
N11Q Cu6 N42F N41F 92.9(11) . . . . ?
N22Q Cu6 N42F N41F 13.0(12) . . . . ?
N31F Cu6 N42F N41F -174.6(12) . . . . ?
N22N Cu6 N42F N41F -145.6(16) . . . . ?
N11N Cu6 N42F C43F 91.0(7) . . . . ?
N11Q Cu6 N42F C43F -90.1(8) . . . . ?
N22Q Cu6 N42F C43F -169.9(7) . . . . ?
N31F Cu6 N42F C43F 2.4(7) . . . . ?
N22N Cu6 N42F C43F 31(2) . . . . ?
C35F C36F C43F C44F -8.3(18) . . . . ?
N31F C36F C43F C44F 173.1(11) . . . . ?
C35F C36F C43F N42F 175.2(7) . . . . ?
N31F C36F C43F N42F -3.4(14) . . . . ?
N41F N42F C43F C36F 177.5(13) . . . . ?
Cu6 N42F C43F C36F -0.4(11) . . . . ?
N41F N42F C43F C44F 0.0 . . . . ?
Cu6 N42F C43F C44F -178.0(9) . . . . ?
C36F C43F C44F C45F -176.6(18) . . . . ?
N42F C43F C44F C45F 0.0 . . . . ?
N42F N41F C45F C44F 0.0 . . . . ?
C46F N41F C45F C44F -174.4(15) . . . . ?
C43F C44F C45F N41F 0.0 . . . . ?
N42F N41F C46F C54F -77.5(18) . . . . ?
C45F N41F C46F C54F 96.1(17) . . . . ?
N21F C26F C51F C52F 2(2) . . . . ?
N21F C26F C51F C56F 179.6(12) . . . . ?
C56F C51F C52F C53F 0.0 . . . . ?
C26F C51F C52F C53F 177.6(13) . . . . ?
C51F C52F C53F C54F 0.0 . . . . ?
C52F C53F C54F C55F 0.0 . . . . ?
C52F C53F C54F C46F -175.9(13) . . . . ?
N41F C46F C54F C55F 175.9(12) . . . . ?
N41F C46F C54F C53F -8(2) . . . . ?
C53F C54F C55F C56F 0.0 . . . . ?
C46F C54F C55F C56F 176.0(12) . . . . ?
C53F C54F C55F C64F 180.0 . . . . ?
C46F C54F C55F C64F -4.0(12) . . . . ?
C54F C55F C56F C61F 180.0 . . . . ?
C64F C55F C56F C61F 0.0 . . . . ?
C54F C55F C56F C51F 0.0 . . . . ?
C64F C55F C56F C51F 180.0 . . . . ?
C52F C51F C56F C61F 180.0 . . . . ?
C26F C51F C56F C61F 2.4(13) . . . . ?
C52F C51F C56F C55F 0.0 . . . . ?
C26F C51F C56F C55F -177.6(13) . . . . ?
C55F C56F C61F C62F 0.0 . . . . ?
C51F C56F C61F C62F 180.0 . . . . ?
C56F C61F C62F C63F 0.0 . . . . ?
C61F C62F C63F C64F 0.0 . . . . ?
C62F C63F C64F C55F 0.0 . . . . ?
C54F C55F C64F C63F 180.0 . . . . ?
C56F C55F C64F C63F 0.0 . . . . ?
N11B Cu2 N11G C12G -92.9(7) . . . . ?
N31A Cu2 N11G C12G 80.0(7) . . . . ?
N22B Cu2 N11G C12G -134(4) . . . . ?
N22G Cu2 N11G C12G 178.3(8) . . . . ?
N42A Cu2 N11G C12G 3.5(7) . . . . ?
N11B Cu2 N11G C16G 91.9(6) . . . . ?
N31A Cu2 N11G C16G -95.2(7) . . . . ?
N22B Cu2 N11G C16G 51(4) . . . . ?
N22G Cu2 N11G C16G 3.1(6) . . . . ?
N42A Cu2 N11G C16G -171.7(7) . . . . ?
C16G N11G C12G C13G 0.0 . . . . ?
Cu2 N11G C12G C13G -175.1(8) . . . . ?
N11G C12G C13G C14G 0.0 . . . . ?
C12G C13G C14G C15G 0.0 . . . . ?
C13G C14G C15G C16G 0.0 . . . . ?
C14G C15G C16G C23G -176.9(13) . . . . ?
C14G C15G C16G N11G 0.0 . . . . ?
C12G N11G C16G C23G 177.1(12) . . . . ?
Cu2 N11G C16G C23G -7.6(11) . . . . ?
C12G N11G C16G C15G 0.0 . . . . ?
Cu2 N11G C16G C15G 175.2(8) . . . . ?
C25G N21G N22G C23G 0.0 . . . . ?
C26G N21G N22G C23G -179.2(14) . . . . ?
C25G N21G N22G Cu2 -175.6(12) . . . . ?
C26G N21G N22G Cu2 5.2(17) . . . . ?
N11B Cu2 N22G C23G -96.3(7) . . . . ?
N31A Cu2 N22G C23G 85.8(7) . . . . ?
N22B Cu2 N22G C23G -172.9(7) . . . . ?
N11G Cu2 N22G C23G 1.7(7) . . . . ?
N42A Cu2 N22G C23G 23(2) . . . . ?
N11B Cu2 N22G N21G 79.2(12) . . . . ?
N31A Cu2 N22G N21G -98.7(11) . . . . ?
N22B Cu2 N22G N21G 2.6(12) . . . . ?
N11G Cu2 N22G N21G 177.1(12) . . . . ?
N42A Cu2 N22G N21G -161.8(17) . . . . ?
C15G C16G C23G C24G 1.9(19) . . . . ?
N11G C16G C23G C24G -175.1(10) . . . . ?
C15G C16G C23G N22G -173.8(8) . . . . ?
N11G C16G C23G N22G 9.1(14) . . . . ?
N21G N22G C23G C16G 176.8(14) . . . . ?
Cu2 N22G C23G C16G -6.3(12) . . . . ?
N21G N22G C23G C24G 0.0 . . . . ?
Cu2 N22G C23G C24G 176.9(9) . . . . ?
C16G C23G C24G C25G -176.1(17) . . . . ?
N22G C23G C24G C25G 0.0 . . . . ?
C23G C24G C25G N21G 0.0 . . . . ?
N22G N21G C25G C24G 0.0 . . . . ?
C26G N21G C25G C24G 179.2(15) . . . . ?
N22G N21G C26G C51G -83.8(15) . . . . ?
C25G N21G C26G C51G 97.1(16) . . . . ?
N11H Cu7 N31G C32G -87(24) . . . . ?
N22H Cu7 N31G C32G 78.4(8) . . . . ?
N42G Cu7 N31G C32G 176.3(8) . . . . ?
N11H Cu7 N31G C36G 92(24) . . . . ?
N22H Cu7 N31G C36G -102.6(7) . . . . ?
N42G Cu7 N31G C36G -4.8(6) . . . . ?
C36G N31G C32G C33G 0.0 . . . . ?
Cu7 N31G C32G C33G 178.9(9) . . . . ?
N31G C32G C33G C34G 0.0 . . . . ?
C32G C33G C34G C35G 0.0 . . . . ?
C33G C34G C35G C36G 0.0 . . . . ?
C34G C35G C36G N31G 0.0 . . . . ?
C34G C35G C36G C43G 176.4(13) . . . . ?
C32G N31G C36G C35G 0.0 . . . . ?
Cu7 N31G C36G C35G -179.0(8) . . . . ?
C32G N31G C36G C43G -176.4(13) . . . . ?
Cu7 N31G C36G C43G 4.6(11) . . . . ?
C46G N41G N42G C43G 179.9(18) . . . . ?
C45G N41G N42G C43G 0.0 . . . . ?
C46G N41G N42G Cu7 5(2) . . . . ?
C45G N41G N42G Cu7 -175.3(13) . . . . ?
N11H Cu7 N42G N41G 1.0(13) . . . . ?
N31G Cu7 N42G N41G 179.7(12) . . . . ?
N22H Cu7 N42G N41G -80.8(12) . . . . ?
N11H Cu7 N42G C43G -174.2(8) . . . . ?
N31G Cu7 N42G C43G 4.5(7) . . . . ?
N22H Cu7 N42G C43G 104.0(8) . . . . ?
N41G N42G C43G C44G 0.0 . . . . ?
Cu7 N42G C43G C44G 176.7(9) . . . . ?
N41G N42G C43G C36G 179.8(13) . . . . ?
Cu7 N42G C43G C36G -3.5(11) . . . . ?
C35G C36G C43G C44G 3(2) . . . . ?
N31G C36G C43G C44G 179.3(11) . . . . ?
C35G C36G C43G N42G -176.9(8) . . . . ?
N31G C36G C43G N42G -0.5(14) . . . . ?
N42G C43G C44G C45G 0.0 . . . . ?
C36G C43G C44G C45G -179.8(19) . . . . ?
C46G N41G C45G C44G -179.9(18) . . . . ?
N42G N41G C45G C44G 0.0 . . . . ?
C43G C44G C45G N41G 0.0 . . . . ?
N42G N41G C46G C54G -82.3(19) . . . . ?
C45G N41G C46G C54G 97.6(17) . . . . ?
N21G C26G C51G C52G -13.8(17) . . . . ?
N21G C26G C51G C56G 166.9(10) . . . . ?
C56G C51G C52G C53G 0.0 . . . . ?
C26G C51G C52G C53G -179.3(11) . . . . ?
C51G C52G C53G C54G 0.0 . . . . ?
C52G C53G C54G C55G 0.0 . . . . ?
C52G C53G C54G C46G 175.7(11) . . . . ?
N41G C46G C54G C53G -1(2) . . . . ?
N41G C46G C54G C55G 174.2(12) . . . . ?
C53G C54G C55G C56G 0.0 . . . . ?
C46G C54G C55G C56G -175.7(11) . . . . ?
C53G C54G C55G C64G 180.0 . . . . ?
C46G C54G C55G C64G 4.3(11) . . . . ?
C54G C55G C56G C61G 180.0 . . . . ?
C64G C55G C56G C61G 0.0 . . . . ?
C54G C55G C56G C51G 0.0 . . . . ?
C64G C55G C56G C51G 180.0 . . . . ?
C52G C51G C56G C55G 0.0 . . . . ?
C26G C51G C56G C55G 179.3(11) . . . . ?
C52G C51G C56G C61G 180.0 . . . . ?
C26G C51G C56G C61G -0.7(11) . . . . ?
C55G C56G C61G C62G 0.0 . . . . ?
C51G C56G C61G C62G 180.0 . . . . ?
C56G C61G C62G C63G 0.0 . . . . ?
C61G C62G C63G C64G 0.0 . . . . ?
C62G C63G C64G C55G 0.0 . . . . ?
C56G C55G C64G C63G 0.0 . . . . ?
C54G C55G C64G C63G 180.0 . . . . ?
N31G Cu7 N11H C12H -13(24) . . . . ?
N22H Cu7 N11H C12H -178.3(7) . . . . ?
N42G Cu7 N11H C12H 83.7(7) . . . . ?
N31G Cu7 N11H C16H 167(91) . . . . ?
N22H Cu7 N11H C16H 1.9(6) . . . . ?
N42G Cu7 N11H C16H -96.2(6) . . . . ?
C16H N11H C12H C13H 0.0 . . . . ?
Cu7 N11H C12H C13H -179.9(8) . . . . ?
N11H C12H C13H C14H 0.0 . . . . ?
C12H C13H C14H C15H 0.0 . . . . ?
C13H C14H C15H C16H 0.0 . . . . ?
C14H C15H C16H C23H -174.5(12) . . . . ?
C14H C15H C16H N11H 0.0 . . . . ?
C12H N11H C16H C23H 175.1(11) . . . . ?
Cu7 N11H C16H C23H -5.0(10) . . . . ?
C12H N11H C16H C15H 0.0 . . . . ?
Cu7 N11H C16H C15H 179.9(7) . . . . ?
C25H N21H N22H C23H 0.0 . . . . ?
C26H N21H N22H C23H -174.7(14) . . . . ?
C25H N21H N22H Cu7 -176.5(12) . . . . ?
C26H N21H N22H Cu7 8.8(17) . . . . ?
N11H Cu7 N22H N21H 177.9(11) . . . . ?
N31G Cu7 N22H N21H -1.7(12) . . . . ?
N42G Cu7 N22H N21H -81.7(11) . . . . ?
N11H Cu7 N22H C23H 1.5(6) . . . . ?
N31G Cu7 N22H C23H -178.1(7) . . . . ?
N42G Cu7 N22H C23H 101.9(7) . . . . ?
C15H C16H C23H C24H -1.9(17) . . . . ?
N11H C16H C23H C24H -176.7(9) . . . . ?
C15H C16H C23H N22H -178.7(7) . . . . ?
N11H C16H C23H N22H 6.5(12) . . . . ?
N21H N22H C23H C16H 177.6(12) . . . . ?
Cu7 N22H C23H C16H -4.8(11) . . . . ?
N21H N22H C23H C24H 0.0 . . . . ?
Cu7 N22H C23H C24H 177.6(8) . . . . ?
C16H C23H C24H C25H -177.0(16) . . . . ?
N22H C23H C24H C25H 0.0 . . . . ?
N22H N21H C25H C24H 0.0 . . . . ?
C26H N21H C25H C24H 174.2(15) . . . . ?
C23H C24H C25H N21H 0.0 . . . . ?
N22H N21H C26H C51H 76.0(18) . . . . ?
C25H N21H C26H C51H -97.5(16) . . . . ?
N11J Cu8 N31H C32H 52(12) . . . . ?
O2S Cu8 N31H C32H -18.5(8) . . . . ?
N42H Cu8 N31H C32H -178.9(7) . . . . ?
N22J Cu8 N31H C32H 81.5(7) . . . . ?
N11J Cu8 N31H C36H -121(12) . . . . ?
O2S Cu8 N31H C36H 168.8(7) . . . . ?
N42H Cu8 N31H C36H 8.4(6) . . . . ?
N22J Cu8 N31H C36H -91.2(6) . . . . ?
C36H N31H C32H C33H 0.0 . . . . ?
Cu8 N31H C32H C33H -172.4(8) . . . . ?
N31H C32H C33H C34H 0.0 . . . . ?
C32H C33H C34H C35H 0.0 . . . . ?
C33H C34H C35H C36H 0.0 . . . . ?
C34H C35H C36H C43H -177.1(13) . . . . ?
C34H C35H C36H N31H 0.0 . . . . ?
C32H N31H C36H C43H 177.5(11) . . . . ?
Cu8 N31H C36H C43H -9.5(10) . . . . ?
C32H N31H C36H C35H 0.0 . . . . ?
Cu8 N31H C36H C35H 173.0(7) . . . . ?
C46H N41H N42H C43H -169.0(15) . . . . ?
C45H N41H N42H C43H 0.0 . . . . ?
C46H N41H N42H Cu8 8.7(18) . . . . ?
C45H N41H N42H Cu8 177.8(12) . . . . ?
N11J Cu8 N42H C43H 172.3(7) . . . . ?
O2S Cu8 N42H C43H -81(2) . . . . ?
N31H Cu8 N42H C43H -5.4(6) . . . . ?
N22J Cu8 N42H C43H 93.5(7) . . . . ?
N11J Cu8 N42H N41H -5.5(12) . . . . ?
O2S Cu8 N42H N41H 101(2) . . . . ?
N31H Cu8 N42H N41H 176.8(12) . . . . ?
N22J Cu8 N42H N41H -84.3(12) . . . . ?
C35H C36H C43H N42H -178.0(7) . . . . ?
N31H C36H C43H N42H 4.8(13) . . . . ?
C35H C36H C43H C44H 2.8(17) . . . . ?
N31H C36H C43H C44H -174.5(9) . . . . ?
N41H N42H C43H C36H -179.4(13) . . . . ?
Cu8 N42H C43H C36H 2.1(11) . . . . ?
N41H N42H C43H C44H 0.0 . . . . ?
Cu8 N42H C43H C44H -178.5(8) . . . . ?
C36H C43H C44H C45H 179.3(15) . . . . ?
N42H C43H C44H C45H 0.0 . . . . ?
C46H N41H C45H C44H 167.7(16) . . . . ?
N42H N41H C45H C44H 0.0 . . . . ?
C43H C44H C45H N41H 0.0 . . . . ?
N42H N41H C46H C54H 77(2) . . . . ?
C45H N41H C46H C54H -90(2) . . . . ?
N21H C26H C51H C52H 4(2) . . . . ?
N21H C26H C51H C56H -171.4(12) . . . . ?
C56H C51H C52H C53H 0.0 . . . . ?
C26H C51H C52H C53H -175.3(13) . . . . ?
C51H C52H C53H C54H 0.0 . . . . ?
C52H C53H C54H C55H 0.0 . . . . ?
C52H C53H C54H C46H -173.3(14) . . . . ?
N41H C46H C54H C53H -1(2) . . . . ?
N41H C46H C54H C55H -174.7(14) . . . . ?
C53H C54H C55H C56H 0.0 . . . . ?
C46H C54H C55H C56H 173.4(14) . . . . ?
C53H C54H C55H C64H 180.0 . . . . ?
C46H C54H C55H C64H -6.6(14) . . . . ?
C54H C55H C56H C61H 180.0 . . . . ?
C64H C55H C56H C61H 0.0 . . . . ?
C54H C55H C56H C51H 0.0 . . . . ?
C64H C55H C56H C51H 180.0 . . . . ?
C52H C51H C56H C55H 0.0 . . . . ?
C26H C51H C56H C55H 175.5(13) . . . . ?
C52H C51H C56H C61H 180.0 . . . . ?
C26H C51H C56H C61H -4.5(13) . . . . ?
C55H C56H C61H C62H 0.0 . . . . ?
C51H C56H C61H C62H 180.0 . . . . ?
C56H C61H C62H C63H 0.0 . . . . ?
C61H C62H C63H C64H 0.0 . . . . ?
C62H C63H C64H C55H 0.0 . . . . ?
C56H C55H C64H C63H 0.0 . . . . ?
C54H C55H C64H C63H 180.0 . . . . ?
O2S Cu8 N11J C12J -82.0(9) . . . . ?
N31H Cu8 N11J C12J -152(12) . . . . ?
N42H Cu8 N11J C12J 78.5(8) . . . . ?
N22J Cu8 N11J C12J 177.4(8) . . . . ?
O2S Cu8 N11J C16J 95.4(8) . . . . ?
N31H Cu8 N11J C16J 25(12) . . . . ?
N42H Cu8 N11J C16J -104.1(7) . . . . ?
N22J Cu8 N11J C16J -5.1(7) . . . . ?
C16J N11J C12J C13J 0.0 . . . . ?
Cu8 N11J C12J C13J 177.3(9) . . . . ?
N11J C12J C13J C14J 0.0 . . . . ?
C12J C13J C14J C15J 0.0 . . . . ?
C13J C14J C15J C16J 0.0 . . . . ?
C14J C15J C16J C23J 178.2(14) . . . . ?
C14J C15J C16J N11J 0.0 . . . . ?
C12J N11J C16J C23J -178.2(14) . . . . ?
Cu8 N11J C16J C23J 4.3(13) . . . . ?
C12J N11J C16J C15J 0.0 . . . . ?
Cu8 N11J C16J C15J -177.5(8) . . . . ?
C26J N21J N22J C23J -173.8(17) . . . . ?
C25J N21J N22J C23J 0.0 . . . . ?
C26J N21J N22J Cu8 9(2) . . . . ?
C25J N21J N22J Cu8 -177.4(13) . . . . ?
N11J Cu8 N22J C23J 5.3(7) . . . . ?
O2S Cu8 N22J C23J -77.2(9) . . . . ?
N31H Cu8 N22J C23J -173.2(8) . . . . ?
N42H Cu8 N22J C23J 104.7(8) . . . . ?
N11J Cu8 N22J N21J -177.3(13) . . . . ?
O2S Cu8 N22J N21J 100.2(13) . . . . ?
N31H Cu8 N22J N21J 4.2(13) . . . . ?
N42H Cu8 N22J N21J -77.9(13) . . . . ?
C15J C16J C23J N22J -177.4(8) . . . . ?
N11J C16J C23J N22J 0.8(15) . . . . ?
C15J C16J C23J C24J -2(2) . . . . ?
N11J C16J C23J C24J 176.5(11) . . . . ?
N21J N22J C23J C16J 176.8(15) . . . . ?
Cu8 N22J C23J C16J -4.9(13) . . . . ?
N21J N22J C23J C24J 0.0 . . . . ?
Cu8 N22J C23J C24J 178.3(9) . . . . ?
C16J C23J C24J C25J -175.9(19) . . . . ?
N22J C23J C24J C25J 0.0 . . . . ?
C26J N21J C25J C24J 173.8(16) . . . . ?
N22J N21J C25J C24J 0.0 . . . . ?
C23J C24J C25J N21J 0.0 . . . . ?
C25J N21J C26J C51J 95.9(17) . . . . ?
N22J N21J C26J C51J -91.3(17) . . . . ?
N31N Cu9 N31J C32J -91.3(6) . . . . ?
N11P Cu9 N31J C32J 81.5(7) . . . . ?
N42N Cu9 N31J C32J -135(3) . . . . ?
N42J Cu9 N31J C32J 177.2(7) . . . . ?
N22P Cu9 N31J C32J 6.2(6) . . . . ?
N31N Cu9 N31J C36J 92.9(6) . . . . ?
N11P Cu9 N31J C36J -94.3(7) . . . . ?
N42N Cu9 N31J C36J 50(3) . . . . ?
N42J Cu9 N31J C36J 1.4(6) . . . . ?
N22P Cu9 N31J C36J -169.6(6) . . . . ?
C36J N31J C32J C33J 0.0 . . . . ?
Cu9 N31J C32J C33J -175.8(7) . . . . ?
N31J C32J C33J C34J 0.0 . . . . ?
C32J C33J C34J C35J 0.0 . . . . ?
C33J C34J C35J C36J 0.0 . . . . ?
C34J C35J C36J C43J 178.7(12) . . . . ?
C34J C35J C36J N31J 0.0 . . . . ?
C32J N31J C36J C43J -178.7(12) . . . . ?
Cu9 N31J C36J C43J -2.9(11) . . . . ?
C32J N31J C36J C35J 0.0 . . . . ?
Cu9 N31J C36J C35J 175.8(7) . . . . ?
C45J N41J N42J C43J 0.0 . . . . ?
C46J N41J N42J C43J 177.7(13) . . . . ?
C45J N41J N42J Cu9 -173.1(12) . . . . ?
C46J N41J N42J Cu9 4.6(17) . . . . ?
N31N Cu9 N42J C43J -93.5(7) . . . . ?
N11P Cu9 N42J C43J 87.5(6) . . . . ?
N42N Cu9 N42J C43J -172.2(7) . . . . ?
N31J Cu9 N42J C43J 0.2(6) . . . . ?
N22P Cu9 N42J C43J 36.7(18) . . . . ?
N31N Cu9 N42J N41J 79.6(12) . . . . ?
N11P Cu9 N42J N41J -99.4(11) . . . . ?
N42N Cu9 N42J N41J 0.9(12) . . . . ?
N31J Cu9 N42J N41J 173.2(12) . . . . ?
N22P Cu9 N42J N41J -150.2(15) . . . . ?
C35J C36J C43J N42J -175.6(7) . . . . ?
N31J C36J C43J N42J 3.1(14) . . . . ?
C35J C36J C43J C44J 7.6(17) . . . . ?
N31J C36J C43J C44J -173.7(9) . . . . ?
N41J N42J C43J C36J -177.5(13) . . . . ?
Cu9 N42J C43J C36J -1.8(11) . . . . ?
N41J N42J C43J C44J 0.0 . . . . ?
Cu9 N42J C43J C44J 175.7(8) . . . . ?
C36J C43J C44J C45J 177.1(15) . . . . ?
N42J C43J C44J C45J 0.0 . . . . ?
C43J C44J C45J N41J 0.0 . . . . ?
N42J N41J C45J C44J 0.0 . . . . ?
C46J N41J C45J C44J -177.2(16) . . . . ?
N42J N41J C46J C54J -85.2(15) . . . . ?
C45J N41J C46J C54J 91.8(16) . . . . ?
N21J C26J C51J C52J 5.8(19) . . . . ?
N21J C26J C51J C56J -179.0(11) . . . . ?
C56J C51J C52J C53J 0.0 . . . . ?
C26J C51J C52J C53J 175.2(11) . . . . ?
C51J C52J C53J C54J 0.0 . . . . ?
C52J C53J C54J C55J 0.0 . . . . ?
C52J C53J C54J C46J -176.9(11) . . . . ?
N41J C46J C54J C55J 171.6(10) . . . . ?
N41J C46J C54J C53J -11.5(18) . . . . ?
C53J C54J C55J C56J 0.0 . . . . ?
C46J C54J C55J C56J 177.0(10) . . . . ?
C53J C54J C55J C64J 180.0 . . . . ?
C46J C54J C55J C64J -3.0(10) . . . . ?
C54J C55J C56J C61J 180.0 . . . . ?
C64J C55J C56J C61J 0.0 . . . . ?
C54J C55J C56J C51J 0.0 . . . . ?
C64J C55J C56J C51J 180.0 . . . . ?
C52J C51J C56J C61J 180.0 . . . . ?
C26J C51J C56J C61J 4.8(11) . . . . ?
C52J C51J C56J C55J 0.0 . . . . ?
C26J C51J C56J C55J -175.2(11) . . . . ?
C55J C56J C61J C62J 0.0 . . . . ?
C51J C56J C61J C62J 180.0 . . . . ?
C56J C61J C62J C63J 0.0 . . . . ?
C61J C62J C63J C64J 0.0 . . . . ?
C62J C63J C64J C55J 0.0 . . . . ?
C54J C55J C64J C63J 180.0 . . . . ?
C56J C55J C64J C63J 0.0 . . . . ?
N31B Cu3 N11K C12K 89.3(8) . . . . ?
N31C Cu3 N11K C12K -87.4(7) . . . . ?
N22K Cu3 N11K C12K -178.5(8) . . . . ?
N42B Cu3 N11K C12K 10.1(8) . . . . ?
N42C Cu3 N11K C12K -113(4) . . . . ?
N31B Cu3 N11K C16K -87.5(7) . . . . ?
N31C Cu3 N11K C16K 95.8(7) . . . . ?
N22K Cu3 N11K C16K 4.8(7) . . . . ?
N42B Cu3 N11K C16K -166.7(7) . . . . ?
N42C Cu3 N11K C16K 70(4) . . . . ?
C16K N11K C12K C13K 0.0 . . . . ?
Cu3 N11K C12K C13K -176.6(9) . . . . ?
N11K C12K C13K C14K 0.0 . . . . ?
C12K C13K C14K C15K 0.0 . . . . ?
C13K C14K C15K C16K 0.0 . . . . ?
C14K C15K C16K C23K -173.0(14) . . . . ?
C14K C15K C16K N11K 0.0 . . . . ?
C12K N11K C16K C23K 173.2(14) . . . . ?
Cu3 N11K C16K C23K -9.8(13) . . . . ?
C12K N11K C16K C15K 0.0 . . . . ?
Cu3 N11K C16K C15K 177.0(8) . . . . ?
C25K N21K N22K C23K 0.0 . . . . ?
C26K N21K N22K C23K 177.8(15) . . . . ?
C25K N21K N22K Cu3 -176.4(13) . . . . ?
C26K N21K N22K Cu3 1.4(18) . . . . ?
N31B Cu3 N22K N21K -93.4(11) . . . . ?
N31C Cu3 N22K N21K 83.4(12) . . . . ?
N42B Cu3 N22K N21K -157.2(15) . . . . ?
N42C Cu3 N22K N21K 5.1(12) . . . . ?
N11K Cu3 N22K N21K 176.2(12) . . . . ?
N31B Cu3 N22K C23K 90.4(8) . . . . ?
N31C Cu3 N22K C23K -92.8(9) . . . . ?
N42B Cu3 N22K C23K 27(2) . . . . ?
N42C Cu3 N22K C23K -171.1(8) . . . . ?
N11K Cu3 N22K C23K 0.1(7) . . . . ?
C15K C16K C23K N22K -176.8(8) . . . . ?
N11K C16K C23K N22K 10.1(15) . . . . ?
C15K C16K C23K C24K 0(2) . . . . ?
N11K C16K C23K C24K -173.4(11) . . . . ?
N21K N22K C23K C16K 177.4(15) . . . . ?
Cu3 N22K C23K C16K -5.5(14) . . . . ?
N21K N22K C23K C24K 0.0 . . . . ?
Cu3 N22K C23K C24K 177.1(10) . . . . ?
C16K C23K C24K C25K -176.7(19) . . . . ?
N22K C23K C24K C25K 0.0 . . . . ?
C23K C24K C25K N21K 0.0 . . . . ?
N22K N21K C25K C24K 0.0 . . . . ?
C26K N21K C25K C24K -177.9(14) . . . . ?
C25K N21K C26K C51K 97.0(17) . . . . ?
N22K N21K C26K C51K -80.5(19) . . . . ?
N11L Cu10 N31K C32K -86(7) . . . . ?
O2E Cu10 N31K C32K -14.5(9) . . . . ?
N42K Cu10 N31K C32K 172.9(7) . . . . ?
N22L Cu10 N31K C32K 81.1(8) . . . . ?
N11L Cu10 N31K C36K 97(7) . . . . ?
O2E Cu10 N31K C36K 168.9(8) . . . . ?
N42K Cu10 N31K C36K -3.7(6) . . . . ?
N22L Cu10 N31K C36K -95.6(7) . . . . ?
C36K N31K C32K C33K 0.0 . . . . ?
Cu10 N31K C32K C33K -176.6(8) . . . . ?
N31K C32K C33K C34K 0.0 . . . . ?
C32K C33K C34K C35K 0.0 . . . . ?
C33K C34K C35K C36K 0.0 . . . . ?
C34K C35K C36K N31K 0.0 . . . . ?
C34K C35K C36K C43K 174.0(12) . . . . ?
C32K N31K C36K C35K 0.0 . . . . ?
Cu10 N31K C36K C35K 176.7(8) . . . . ?
C32K N31K C36K C43K -174.2(12) . . . . ?
Cu10 N31K C36K C43K 2.5(11) . . . . ?
C45K N41K N42K C43K 0.0 . . . . ?
C46K N41K N42K C43K -177.5(14) . . . . ?
C45K N41K N42K Cu10 179.8(11) . . . . ?
C46K N41K N42K Cu10 2.4(17) . . . . ?
N31K Cu10 N42K N41K -175.2(10) . . . . ?
N11L Cu10 N42K N41K 10.7(11) . . . . ?
O2E Cu10 N42K N41K 155(3) . . . . ?
N22L Cu10 N42K N41K -68.7(11) . . . . ?
N31K Cu10 N42K C43K 4.7(7) . . . . ?
N11L Cu10 N42K C43K -169.5(8) . . . . ?
O2E Cu10 N42K C43K -25(3) . . . . ?
N22L Cu10 N42K C43K 111.2(8) . . . . ?
N41K N42K C43K C44K 0.0 . . . . ?
Cu10 N42K C43K C44K -179.9(9) . . . . ?
N41K N42K C43K C36K 175.4(12) . . . . ?
Cu10 N42K C43K C36K -4.5(11) . . . . ?
C35K C36K C43K C44K 0(2) . . . . ?
N31K C36K C43K C44K 174.0(12) . . . . ?
C35K C36K C43K N42K -172.7(7) . . . . ?
N31K C36K C43K N42K 1.4(12) . . . . ?
N42K C43K C44K C45K 0.0 . . . . ?
C36K C43K C44K C45K -172.6(19) . . . . ?
C43K C44K C45K N41K 0.0 . . . . ?
N42K N41K C45K C44K 0.0 . . . . ?
C46K N41K C45K C44K 177.7(13) . . . . ?
N42K N41K C46K C54K -79.7(18) . . . . ?
C45K N41K C46K C54K 103.2(15) . . . . ?
N21K C26K C51K C52K -15(2) . . . . ?
N21K C26K C51K C56K 168.4(13) . . . . ?
C56K C51K C52K C53K 0.0 . . . . ?
C26K C51K C52K C53K -176.9(14) . . . . ?
C51K C52K C53K C54K 0.0 . . . . ?
C52K C53K C54K C55K 0.0 . . . . ?
C52K C53K C54K C46K 179.6(14) . . . . ?
N41K C46K C54K C53K -4(2) . . . . ?
N41K C46K C54K C55K 175.4(13) . . . . ?
C53K C54K C55K C56K 0.0 . . . . ?
C46K C54K C55K C56K -179.6(13) . . . . ?
C53K C54K C55K C64K 180.0 . . . . ?
C46K C54K C55K C64K 0.4(13) . . . . ?
C54K C55K C56K C61K 180.0 . . . . ?
C64K C55K C56K C61K 0.0 . . . . ?
C54K C55K C56K C51K 0.0 . . . . ?
C64K C55K C56K C51K 180.0 . . . . ?
C52K C51K C56K C55K 0.0 . . . . ?
C26K C51K C56K C55K 177.1(13) . . . . ?
C52K C51K C56K C61K 180.0 . . . . ?
C26K C51K C56K C61K -2.9(13) . . . . ?
C55K C56K C61K C62K 0.0 . . . . ?
C51K C56K C61K C62K 180.0 . . . . ?
C56K C61K C62K C63K 0.0 . . . . ?
C61K C62K C63K C64K 0.0 . . . . ?
C62K C63K C64K C55K 0.0 . . . . ?
C56K C55K C64K C63K 0.0 . . . . ?
C54K C55K C64K C63K 180.0 . . . . ?
N31K Cu10 N11L C12L -10(8) . . . . ?
O2E Cu10 N11L C12L -81.4(10) . . . . ?
N42K Cu10 N11L C12L 89.9(9) . . . . ?
N22L Cu10 N11L C12L -177.2(9) . . . . ?
N31K Cu10 N11L C16L 171(7) . . . . ?
O2E Cu10 N11L C16L 98.9(9) . . . . ?
N42K Cu10 N11L C16L -89.8(7) . . . . ?
N22L Cu10 N11L C16L 3.1(7) . . . . ?
C16L N11L C12L C13L 0.0 . . . . ?
Cu10 N11L C12L C13L -179.7(10) . . . . ?
N11L C12L C13L C14L 0.0 . . . . ?
C12L C13L C14L C15L 0.0 . . . . ?
C13L C14L C15L C16L 0.0 . . . . ?
C14L C15L C16L C23L -175.6(15) . . . . ?
C14L C15L C16L N11L 0.0 . . . . ?
C12L N11L C16L C23L 175.2(16) . . . . ?
Cu10 N11L C16L C23L -5.1(14) . . . . ?
C12L N11L C16L C15L 0.0 . . . . ?
Cu10 N11L C16L C15L 179.7(9) . . . . ?
C25L N21L N22L C23L 0.0 . . . . ?
C26L N21L N22L C23L -175.0(19) . . . . ?
C25L N21L N22L Cu10 177.3(15) . . . . ?
C26L N21L N22L Cu10 2(2) . . . . ?
N31K Cu10 N22L N21L 2.6(15) . . . . ?
N11L Cu10 N22L N21L -178.7(14) . . . . ?
O2E Cu10 N22L N21L 94.0(14) . . . . ?
N42K Cu10 N22L N21L -75.8(14) . . . . ?
N31K Cu10 N22L C23L 179.8(9) . . . . ?
N11L Cu10 N22L C23L -1.5(8) . . . . ?
O2E Cu10 N22L C23L -88.8(10) . . . . ?
N42K Cu10 N22L C23L 101.4(9) . . . . ?
C15L C16L C23L C24L -5(2) . . . . ?
N11L C16L C23L C24L 180.0(13) . . . . ?
C15L C16L C23L N22L 179.1(8) . . . . ?
N11L C16L C23L N22L 3.7(17) . . . . ?
N21L N22L C23L C16L 177.5(16) . . . . ?
Cu10 N22L C23L C16L -0.6(13) . . . . ?
N21L N22L C23L C24L 0.0 . . . . ?
Cu10 N22L C23L C24L -178.1(10) . . . . ?
C16L C23L C24L C25L -176(2) . . . . ?
N22L C23L C24L C25L 0.0 . . . . ?
N22L N21L C25L C24L 0.0 . . . . ?
C26L N21L C25L C24L 174.7(19) . . . . ?
C23L C24L C25L N21L 0.0 . . . . ?
C25L N21L C26L C51L -99.7(19) . . . . ?
N22L N21L C26L C51L 74(2) . . . . ?
N11M Cu11 N31L C32L -18(20) . . . . ?
N42L Cu11 N31L C32L 178.5(10) . . . . ?
N22M Cu11 N31L C32L 80.4(10) . . . . ?
N11M Cu11 N31L C36L 160(19) . . . . ?
N42L Cu11 N31L C36L -3.7(8) . . . . ?
N22M Cu11 N31L C36L -101.8(7) . . . . ?
C36L N31L C32L C33L 0.0 . . . . ?
Cu11 N31L C32L C33L 177.7(11) . . . . ?
N31L C32L C33L C34L 0.0 . . . . ?
C32L C33L C34L C35L 0.0 . . . . ?
C33L C34L C35L C36L 0.0 . . . . ?
C34L C35L C36L C43L 179.8(17) . . . . ?
C34L C35L C36L N31L 0.0 . . . . ?
C32L N31L C36L C43L -179.8(16) . . . . ?
Cu11 N31L C36L C43L 2.2(14) . . . . ?
C32L N31L C36L C35L 0.0 . . . . ?
Cu11 N31L C36L C35L -178.0(10) . . . . ?
C46L N41L N42L C43L 175.4(17) . . . . ?
C45L N41L N42L C43L 0.0 . . . . ?
C46L N41L N42L Cu11 -6(2) . . . . ?
C45L N41L N42L Cu11 178.6(18) . . . . ?
N11M Cu11 N42L C43L -175.0(9) . . . . ?
N31L Cu11 N42L C43L 4.4(8) . . . . ?
N22M Cu11 N42L C43L 105.7(9) . . . . ?
N11M Cu11 N42L N41L 6.4(17) . . . . ?
N31L Cu11 N42L N41L -174.2(17) . . . . ?
N22M Cu11 N42L N41L -73.0(17) . . . . ?
C35L C36L C43L N42L -177.9(10) . . . . ?
N31L C36L C43L N42L 1.9(19) . . . . ?
C35L C36L C43L C44L -5(2) . . . . ?
N31L C36L C43L C44L 174.7(12) . . . . ?
N41L N42L C43L C36L 174.3(18) . . . . ?
Cu11 N42L C43L C36L -4.8(16) . . . . ?
N41L N42L C43L C44L 0.0 . . . . ?
Cu11 N42L C43L C44L -179.1(11) . . . . ?
C36L C43L C44L C45L -173(2) . . . . ?
N42L C43L C44L C45L 0.0 . . . . ?
C43L C44L C45L N41L 0.0 . . . . ?
C46L N41L C45L C44L -175(2) . . . . ?
N42L N41L C45L C44L 0.0 . . . . ?
C45L N41L C46L C54L -101.9(19) . . . . ?
N42L N41L C46L C54L 84(2) . . . . ?
N21L C26L C51L C52L 17(2) . . . . ?
N21L C26L C51L C56L -169.9(13) . . . . ?
C56L C51L C52L C53L 0.0 . . . . ?
C26L C51L C52L C53L 173.1(16) . . . . ?
C51L C52L C53L C54L 0.0 . . . . ?
C52L C53L C54L C55L 0.0 . . . . ?
C52L C53L C54L C46L -174.6(14) . . . . ?
N41L C46L C54L C53L -7(2) . . . . ?
N41L C46L C54L C55L 178.6(13) . . . . ?
C53L C54L C55L C56L 0.0 . . . . ?
C46L C54L C55L C56L 174.6(14) . . . . ?
C53L C54L C55L C64L 180.0 . . . . ?
C46L C54L C55L C64L -5.4(14) . . . . ?
C54L C55L C56L C61L 180.0 . . . . ?
C64L C55L C56L C61L 0.0 . . . . ?
C54L C55L C56L C51L 0.0 . . . . ?
C64L C55L C56L C51L 180.0 . . . . ?
C52L C51L C56L C55L 0.0 . . . . ?
C26L C51L C56L C55L -173.6(15) . . . . ?
C52L C51L C56L C61L 180.0 . . . . ?
C26L C51L C56L C61L 6.4(15) . . . . ?
C55L C56L C61L C62L 0.0 . . . . ?
C51L C56L C61L C62L 180.0 . . . . ?
C56L C61L C62L C63L 0.0 . . . . ?
C61L C62L C63L C64L 0.0 . . . . ?
C62L C63L C64L C55L 0.0 . . . . ?
C56L C55L C64L C63L 0.0 . . . . ?
C54L C55L C64L C63L 180.0 . . . . ?
N31L Cu11 N11M C12M -87(19) . . . . ?
N42L Cu11 N11M C12M 76.5(8) . . . . ?
N22M Cu11 N11M C12M 174.3(8) . . . . ?
N31L Cu11 N11M C16M 93(19) . . . . ?
N42L Cu11 N11M C16M -103.2(7) . . . . ?
N22M Cu11 N11M C16M -5.4(6) . . . . ?
C16M N11M C12M C13M 0.0 . . . . ?
Cu11 N11M C12M C13M -179.7(9) . . . . ?
N11M C12M C13M C14M 0.0 . . . . ?
C12M C13M C14M C15M 0.0 . . . . ?
C13M C14M C15M C16M 0.0 . . . . ?
C14M C15M C16M C23M 178.5(13) . . . . ?
C14M C15M C16M N11M 0.0 . . . . ?
C12M N11M C16M C23M -178.5(13) . . . . ?
Cu11 N11M C16M C23M 1.2(12) . . . . ?
C12M N11M C16M C15M 0.0 . . . . ?
Cu11 N11M C16M C15M 179.7(8) . . . . ?
C25M N21M N22M C23M 0.0 . . . . ?
C26M N21M N22M C23M 179.4(15) . . . . ?
C25M N21M N22M Cu11 -168.0(13) . . . . ?
C26M N21M N22M Cu11 11.4(19) . . . . ?
N11M Cu11 N22M C23M 8.6(7) . . . . ?
N31L Cu11 N22M C23M -169.3(8) . . . . ?
N42L Cu11 N22M C23M 106.3(8) . . . . ?
N11M Cu11 N22M N21M 176.5(13) . . . . ?
N31L Cu11 N22M N21M -1.3(13) . . . . ?
N42L Cu11 N22M N21M -85.8(13) . . . . ?
C15M C16M C23M N22M -171.6(7) . . . . ?
N11M C16M C23M N22M 7.0(14) . . . . ?
C15M C16M C23M C24M 5(2) . . . . ?
N11M C16M C23M C24M -176.9(10) . . . . ?
N21M N22M C23M C16M 177.3(14) . . . . ?
Cu11 N22M C23M C16M -10.6(12) . . . . ?
N21M N22M C23M C24M 0.0 . . . . ?
Cu11 N22M C23M C24M 172.1(9) . . . . ?
C16M C23M C24M C25M -176.4(19) . . . . ?
N22M C23M C24M C25M 0.0 . . . . ?
C23M C24M C25M N21M 0.0 . . . . ?
N22M N21M C25M C24M 0.0 . . . . ?
C26M N21M C25M C24M -179.3(17) . . . . ?
N22M N21M C26M C51M -91.8(16) . . . . ?
C25M N21M C26M C51M 87.5(18) . . . . ?
N42P Cu12 N31M C32M -141(2) . . . . ?
N31P Cu12 N31M C32M -95.1(7) . . . . ?
N31Q Cu12 N31M C32M 77.4(8) . . . . ?
N42M Cu12 N31M C32M 175.4(8) . . . . ?
N42Q Cu12 N31M C32M 1.9(8) . . . . ?
N42P Cu12 N31M C36M 36(3) . . . . ?
N31P Cu12 N31M C36M 82.1(7) . . . . ?
N31Q Cu12 N31M C36M -105.5(8) . . . . ?
N42M Cu12 N31M C36M -7.5(7) . . . . ?
N42Q Cu12 N31M C36M 179.0(7) . . . . ?
C36M N31M C32M C33M 0.0 . . . . ?
Cu12 N31M C32M C33M 177.2(9) . . . . ?
N31M C32M C33M C34M 0.0 . . . . ?
C32M C33M C34M C35M 0.0 . . . . ?
C33M C34M C35M C36M 0.0 . . . . ?
C34M C35M C36M C43M 177.7(15) . . . . ?
C34M C35M C36M N31M 0.0 . . . . ?
C32M N31M C36M C43M -177.9(13) . . . . ?
Cu12 N31M C36M C43M 4.9(12) . . . . ?
C32M N31M C36M C35M 0.0 . . . . ?
Cu12 N31M C36M C35M -177.1(9) . . . . ?
C45M N41M N42M C43M 0.0 . . . . ?
C46M N41M N42M C43M 169.1(15) . . . . ?
C45M N41M N42M Cu12 -169.8(14) . . . . ?
C46M N41M N42M Cu12 -1(2) . . . . ?
N42P Cu12 N42M C43M -163.1(7) . . . . ?
N31P Cu12 N42M C43M -83.7(7) . . . . ?
N31Q Cu12 N42M C43M 95.1(7) . . . . ?
N31M Cu12 N42M C43M 8.2(7) . . . . ?
N42Q Cu12 N42M C43M 39(2) . . . . ?
N42P Cu12 N42M N41M 6.6(13) . . . . ?
N31P Cu12 N42M N41M 86.0(13) . . . . ?
N31Q Cu12 N42M N41M -95.1(13) . . . . ?
N31M Cu12 N42M N41M 178.0(14) . . . . ?
N42Q Cu12 N42M N41M -152(2) . . . . ?
C35M C36M C43M N42M -173.9(9) . . . . ?
N31M C36M C43M N42M 3.8(15) . . . . ?
C35M C36M C43M C44M 3(2) . . . . ?
N31M C36M C43M C44M -179.7(10) . . . . ?
N41M N42M C43M C36M 177.2(16) . . . . ?
Cu12 N42M C43M C36M -9.3(13) . . . . ?
N41M N42M C43M C44M 0.0 . . . . ?
Cu12 N42M C43M C44M 173.5(9) . . . . ?
C36M C43M C44M C45M -176.8(17) . . . . ?
N42M C43M C44M C45M 0.0 . . . . ?
N42M N41M C45M C44M 0.0 . . . . ?
C46M N41M C45M C44M -168.3(16) . . . . ?
C43M C44M C45M N41M 0.0 . . . . ?
N42M N41M C46M C54M -77(2) . . . . ?
C45M N41M C46M C54M 89(2) . . . . ?
N21M C26M C51M C52M 18(2) . . . . ?
N21M C26M C51M C56M -163.7(12) . . . . ?
C56M C51M C52M C53M 0.0 . . . . ?
C26M C51M C52M C53M 178.2(13) . . . . ?
C51M C52M C53M C54M 0.0 . . . . ?
C52M C53M C54M C55M 0.0 . . . . ?
C52M C53M C54M C46M -171.1(13) . . . . ?
N41M C46M C54M C53M -18(2) . . . . ?
N41M C46M C54M C55M 171.0(13) . . . . ?
C53M C54M C55M C56M 0.0 . . . . ?
C46M C54M C55M C56M 171.5(13) . . . . ?
C53M C54M C55M C64M 180.0 . . . . ?
C46M C54M C55M C64M -8.5(13) . . . . ?
C54M C55M C56M C61M 180.0 . . . . ?
C64M C55M C56M C61M 0.0 . . . . ?
C54M C55M C56M C51M 0.0 . . . . ?
C64M C55M C56M C51M 180.0 . . . . ?
C52M C51M C56M C55M 0.0 . . . . ?
C26M C51M C56M C55M -178.2(13) . . . . ?
C52M C51M C56M C61M 180.0 . . . . ?
C26M C51M C56M C61M 1.8(13) . . . . ?
C55M C56M C61M C62M 0.0 . . . . ?
C51M C56M C61M C62M 180.0 . . . . ?
C56M C61M C62M C63M 0.0 . . . . ?
C61M C62M C63M C64M 0.0 . . . . ?
C62M C63M C64M C55M 0.0 . . . . ?
C56M C55M C64M C63M 0.0 . . . . ?
C54M C55M C64M C63M 180.0 . . . . ?
N11Q Cu6 N11N C12N -159(4) . . . . ?
N22Q Cu6 N11N C12N -86.8(7) . . . . ?
N31F Cu6 N11N C12N 88.3(7) . . . . ?
N42F Cu6 N11N C12N 13.2(7) . . . . ?
N22N Cu6 N11N C12N 178.4(7) . . . . ?
N11Q Cu6 N11N C16N 21(4) . . . . ?
N22Q Cu6 N11N C16N 92.7(6) . . . . ?
N31F Cu6 N11N C16N -92.2(7) . . . . ?
N42F Cu6 N11N C16N -167.3(7) . . . . ?
N22N Cu6 N11N C16N -2.1(6) . . . . ?
C16N N11N C12N C13N 0.0 . . . . ?
Cu6 N11N C12N C13N 179.5(7) . . . . ?
N11N C12N C13N C14N 0.0 . . . . ?
C12N C13N C14N C15N 0.0 . . . . ?
C13N C14N C15N C16N 0.0 . . . . ?
C14N C15N C16N C23N 177.9(12) . . . . ?
C14N C15N C16N N11N 0.0 . . . . ?
C12N N11N C16N C23N -178.0(11) . . . . ?
Cu6 N11N C16N C23N 2.4(11) . . . . ?
C12N N11N C16N C15N 0.0 . . . . ?
Cu6 N11N C16N C15N -179.5(7) . . . . ?
C26N N21N N22N C23N 176.3(13) . . . . ?
C25N N21N N22N C23N 0.0 . . . . ?
C26N N21N N22N Cu6 -11.5(17) . . . . ?
C25N N21N N22N Cu6 172.2(13) . . . . ?
N11N Cu6 N22N C23N 1.4(6) . . . . ?
N11Q Cu6 N22N C23N -175.6(7) . . . . ?
N22Q Cu6 N22N C23N -95.3(7) . . . . ?
N31F Cu6 N22N C23N 91.5(6) . . . . ?
N42F Cu6 N22N C23N 63.5(18) . . . . ?
N11N Cu6 N22N N21N -170.8(12) . . . . ?
N11Q Cu6 N22N N21N 12.1(12) . . . . ?
N22Q Cu6 N22N N21N 92.5(12) . . . . ?
N31F Cu6 N22N N21N -80.8(12) . . . . ?
N42F Cu6 N22N N21N -108.8(19) . . . . ?
C15N C16N C23N N22N -178.9(7) . . . . ?
N11N C16N C23N N22N -0.9(13) . . . . ?
C15N C16N C23N C24N -5.7(16) . . . . ?
N11N C16N C23N C24N 172.3(9) . . . . ?
N21N N22N C23N C16N 174.6(13) . . . . ?
Cu6 N22N C23N C16N -0.7(11) . . . . ?
N21N N22N C23N C24N 0.0 . . . . ?
Cu6 N22N C23N C24N -175.4(7) . . . . ?
C16N C23N C24N C25N -173.7(15) . . . . ?
N22N C23N C24N C25N 0.0 . . . . ?
C26N N21N C25N C24N -175.7(15) . . . . ?
N22N N21N C25N C24N 0.0 . . . . ?
C23N C24N C25N N21N 0.0 . . . . ?
C25N N21N C26N C51N 96.5(16) . . . . ?
N22N N21N C26N C51N -78.7(17) . . . . ?
N11P Cu9 N31N C32N -115(4) . . . . ?
N42N Cu9 N31N C32N 169.8(7) . . . . ?
N31J Cu9 N31N C32N -3.1(7) . . . . ?
N42J Cu9 N31N C32N 71.5(7) . . . . ?
N22P Cu9 N31N C32N -96.8(6) . . . . ?
N11P Cu9 N31N C36N 69(4) . . . . ?
N42N Cu9 N31N C36N -5.5(6) . . . . ?
N31J Cu9 N31N C36N -178.4(6) . . . . ?
N42J Cu9 N31N C36N -103.8(6) . . . . ?
N22P Cu9 N31N C36N 87.9(5) . . . . ?
C36N N31N C32N C33N 0.0 . . . . ?
Cu9 N31N C32N C33N -175.1(8) . . . . ?
N31N C32N C33N C34N 0.0 . . . . ?
C32N C33N C34N C35N 0.0 . . . . ?
C33N C34N C35N C36N 0.0 . . . . ?
C34N C35N C36N C43N 172.7(12) . . . . ?
C34N C35N C36N N31N 0.0 . . . . ?
C32N N31N C36N C43N -172.8(11) . . . . ?
Cu9 N31N C36N C43N 2.8(10) . . . . ?
C32N N31N C36N C35N 0.0 . . . . ?
Cu9 N31N C36N C35N 175.6(7) . . . . ?
C45N N41N N42N C43N 0.0 . . . . ?
C46N N41N N42N C43N -167.5(12) . . . . ?
C45N N41N N42N Cu9 -171.5(11) . . . . ?
C46N N41N N42N Cu9 21.0(15) . . . . ?
N31N Cu9 N42N N41N 178.6(10) . . . . ?
N11P Cu9 N42N N41N 6.2(10) . . . . ?
N31J Cu9 N42N N41N -137(3) . . . . ?
N42J Cu9 N42N N41N -90.5(10) . . . . ?
N22P Cu9 N42N N41N 82.2(10) . . . . ?
N31N Cu9 N42N C43N 7.5(6) . . . . ?
N11P Cu9 N42N C43N -164.8(7) . . . . ?
N31J Cu9 N42N C43N 52(3) . . . . ?
N42J Cu9 N42N C43N 98.4(6) . . . . ?
N22P Cu9 N42N C43N -88.9(7) . . . . ?
C35N C36N C43N N42N -169.2(6) . . . . ?
N31N C36N C43N N42N 3.6(12) . . . . ?
C35N C36N C43N C44N 8.2(18) . . . . ?
N31N C36N C43N C44N -179.1(10) . . . . ?
N41N N42N C43N C36N 178.2(12) . . . . ?
Cu9 N42N C43N C36N -8.2(10) . . . . ?
N41N N42N C43N C44N 0.0 . . . . ?
Cu9 N42N C43N C44N 173.6(8) . . . . ?
C36N C43N C44N C45N -177.4(17) . . . . ?
N42N C43N C44N C45N 0.0 . . . . ?
C43N C44N C45N N41N 0.0 . . . . ?
N42N N41N C45N C44N 0.0 . . . . ?
C46N N41N C45N C44N 166.9(13) . . . . ?
N42N N41N C46N C54N -102.8(13) . . . . ?
C45N N41N C46N C54N 92.2(14) . . . . ?
N21N C26N C51N C52N -18.6(18) . . . . ?
N21N C26N C51N C56N 161.9(11) . . . . ?
C56N C51N C52N C53N 0.0 . . . . ?
C26N C51N C52N C53N -179.5(11) . . . . ?
C51N C52N C53N C54N 0.0 . . . . ?
C52N C53N C54N C55N 0.0 . . . . ?
C52N C53N C54N C46N 172.1(11) . . . . ?
N41N C46N C54N C55N 166.7(10) . . . . ?
N41N C46N C54N C53N -5.7(17) . . . . ?
C53N C54N C55N C56N 0.0 . . . . ?
C46N C54N C55N C56N -172.6(10) . . . . ?
C53N C54N C55N C64N 180.0 . . . . ?
C46N C54N C55N C64N 7.4(10) . . . . ?
C54N C55N C56N C61N 180.0 . . . . ?
C64N C55N C56N C61N 0.0 . . . . ?
C54N C55N C56N C51N 0.0 . . . . ?
C64N C55N C56N C51N 180.0 . . . . ?
C52N C51N C56N C55N 0.0 . . . . ?
C26N C51N C56N C55N 179.5(12) . . . . ?
C52N C51N C56N C61N 180.0 . . . . ?
C26N C51N C56N C61N -0.5(12) . . . . ?
C55N C56N C61N C62N 0.0 . . . . ?
C51N C56N C61N C62N 180.0 . . . . ?
C56N C61N C62N C63N 0.0 . . . . ?
C61N C62N C63N C64N 0.0 . . . . ?
C62N C63N C64N C55N 0.0 . . . . ?
C56N C55N C64N C63N 0.0 . . . . ?
C54N C55N C64N C63N 180.0 . . . . ?
N31N Cu9 N11P C12P -168(4) . . . . ?
N42N Cu9 N11P C12P -94.2(6) . . . . ?
N31J Cu9 N11P C12P 79.7(6) . . . . ?
N42J Cu9 N11P C12P 5.4(6) . . . . ?
N22P Cu9 N11P C12P 173.3(6) . . . . ?
N31N Cu9 N11P C16P 22(4) . . . . ?
N42N Cu9 N11P C16P 95.0(6) . . . . ?
N31J Cu9 N11P C16P -91.1(6) . . . . ?
N42J Cu9 N11P C16P -165.4(6) . . . . ?
N22P Cu9 N11P C16P 2.5(5) . . . . ?
C16P N11P C12P C13P 0.0 . . . . ?
Cu9 N11P C12P C13P -170.7(7) . . . . ?
N11P C12P C13P C14P 0.0 . . . . ?
C12P C13P C14P C15P 0.0 . . . . ?
C13P C14P C15P C16P 0.0 . . . . ?
C14P C15P C16P C23P 179.5(11) . . . . ?
C14P C15P C16P N11P 0.0 . . . . ?
C12P N11P C16P C23P -179.4(11) . . . . ?
Cu9 N11P C16P C23P -8.6(10) . . . . ?
C12P N11P C16P C15P 0.0 . . . . ?
Cu9 N11P C16P C15P 170.8(7) . . . . ?
C26P N21P N22P C23P 177.6(13) . . . . ?
C25P N21P N22P C23P 0.0 . . . . ?
C26P N21P N22P Cu9 4.6(16) . . . . ?
C25P N21P N22P Cu9 -173.0(11) . . . . ?
N31N Cu9 N22P N21P -1.4(11) . . . . ?
N11P Cu9 N22P N21P 176.0(11) . . . . ?
N42N Cu9 N22P N21P 77.5(11) . . . . ?
N31J Cu9 N22P N21P -96.0(10) . . . . ?
N42J Cu9 N22P N21P -131.1(16) . . . . ?
N31N Cu9 N22P C23P -174.4(6) . . . . ?
N11P Cu9 N22P C23P 3.0(6) . . . . ?
N42N Cu9 N22P C23P -95.5(7) . . . . ?
N31J Cu9 N22P C23P 91.0(6) . . . . ?
N42J Cu9 N22P C23P 55.9(18) . . . . ?
C15P C16P C23P C24P 6.8(15) . . . . ?
N11P C16P C23P C24P -173.8(8) . . . . ?
C15P C16P C23P N22P -167.9(6) . . . . ?
N11P C16P C23P N22P 11.5(12) . . . . ?
N21P N22P C23P C16P 176.1(11) . . . . ?
Cu9 N22P C23P C16P -8.2(10) . . . . ?
N21P N22P C23P C24P 0.0 . . . . ?
Cu9 N22P C23P C24P 175.7(7) . . . . ?
C16P C23P C24P C25P -175.0(14) . . . . ?
N22P C23P C24P C25P 0.0 . . . . ?
C26P N21P C25P C24P -177.2(15) . . . . ?
N22P N21P C25P C24P 0.0 . . . . ?
C23P C24P C25P N21P 0.0 . . . . ?
N22P N21P C26P C51P -94.7(15) . . . . ?
C25P N21P C26P C51P 82.2(17) . . . . ?
N42P Cu12 N31P C32P 172.9(8) . . . . ?
N31Q Cu12 N31P C32P -95(4) . . . . ?
N31M Cu12 N31P C32P 2.1(8) . . . . ?
N42M Cu12 N31P C32P 76.7(7) . . . . ?
N42Q Cu12 N31P C32P -92.4(7) . . . . ?
N42P Cu12 N31P C36P -5.5(6) . . . . ?
N31Q Cu12 N31P C36P 87(4) . . . . ?
N31M Cu12 N31P C36P -176.3(7) . . . . ?
N42M Cu12 N31P C36P -101.7(6) . . . . ?
N42Q Cu12 N31P C36P 89.2(6) . . . . ?
C36P N31P C32P C33P 0.0 . . . . ?
Cu12 N31P C32P C33P -178.3(8) . . . . ?
N31P C32P C33P C34P 0.0 . . . . ?
C32P C33P C34P C35P 0.0 . . . . ?
C33P C34P C35P C36P 0.0 . . . . ?
C34P C35P C36P C43P 178.3(13) . . . . ?
C34P C35P C36P N31P 0.0 . . . . ?
C32P N31P C36P C43P -178.4(12) . . . . ?
Cu12 N31P C36P C43P 0.1(11) . . . . ?
C32P N31P C36P C35P 0.0 . . . . ?
Cu12 N31P C36P C35P 178.5(7) . . . . ?
C45P N41P N42P C43P 0.0 . . . . ?
C46P N41P N42P C43P -169.7(14) . . . . ?
C45P N41P N42P Cu12 -167.2(11) . . . . ?
C46P N41P N42P Cu12 23.1(17) . . . . ?
N31P Cu12 N42P N41P 176.4(11) . . . . ?
N31Q Cu12 N42P N41P 4.1(11) . . . . ?
N31M Cu12 N42P N41P -136(2) . . . . ?
N42M Cu12 N42P N41P -94.7(11) . . . . ?
N42Q Cu12 N42P N41P 80.6(11) . . . . ?
N31P Cu12 N42P C43P 9.6(6) . . . . ?
N31Q Cu12 N42P C43P -162.6(7) . . . . ?
N31M Cu12 N42P C43P 57(3) . . . . ?
N42M Cu12 N42P C43P 98.5(7) . . . . ?
N42Q Cu12 N42P C43P -86.2(7) . . . . ?
C35P C36P C43P C44P 5.2(19) . . . . ?
N31P C36P C43P C44P -176.4(10) . . . . ?
C35P C36P C43P N42P -170.0(7) . . . . ?
N31P C36P C43P N42P 8.3(13) . . . . ?
N41P N42P C43P C36P 176.6(13) . . . . ?
Cu12 N42P C43P C36P -12.7(11) . . . . ?
N41P N42P C43P C44P 0.0 . . . . ?
Cu12 N42P C43P C44P 170.7(8) . . . . ?
C36P C43P C44P C45P -175.5(17) . . . . ?
N42P C43P C44P C45P 0.0 . . . . ?
C43P C44P C45P N41P 0.0 . . . . ?
N42P N41P C45P C44P 0.0 . . . . ?
C46P N41P C45P C44P 169.7(14) . . . . ?
N42P N41P C46P C54P -96.1(16) . . . . ?
C45P N41P C46P C54P 95.9(15) . . . . ?
N21P C26P C51P C52P -8.4(18) . . . . ?
N21P C26P C51P C56P 162.5(11) . . . . ?
C56P C51P C52P C53P 0.0 . . . . ?
C26P C51P C52P C53P 170.7(10) . . . . ?
C51P C52P C53P C54P 0.0 . . . . ?
C52P C53P C54P C55P 0.0 . . . . ?
C52P C53P C54P C46P 173.5(10) . . . . ?
N41P C46P C54P C53P -13.4(17) . . . . ?
N41P C46P C54P C55P 159.9(10) . . . . ?
C53P C54P C55P C56P 0.0 . . . . ?
C46P C54P C55P C56P -173.2(11) . . . . ?
C53P C54P C55P C64P 180.0 . . . . ?
C46P C54P C55P C64P 6.8(11) . . . . ?
C54P C55P C56P C61P 180.0 . . . . ?
C64P C55P C56P C61P 0.0 . . . . ?
C54P C55P C56P C51P 0.0 . . . . ?
C64P C55P C56P C51P 180.0 . . . . ?
C52P C51P C56P C55P 0.0 . . . . ?
C26P C51P C56P C55P -171.1(10) . . . . ?
C52P C51P C56P C61P 180.0 . . . . ?
C26P C51P C56P C61P 8.9(10) . . . . ?
C55P C56P C61P C62P 0.0 . . . . ?
C51P C56P C61P C62P 180.0 . . . . ?
C56P C61P C62P C63P 0.0 . . . . ?
C61P C62P C63P C64P 0.0 . . . . ?
C62P C63P C64P C55P 0.0 . . . . ?
C56P C55P C64P C63P 0.0 . . . . ?
C54P C55P C64P C63P 180.0 . . . . ?
N11N Cu6 N11Q C12Q -118(4) . . . . ?
N22Q Cu6 N11Q C12Q 169.0(7) . . . . ?
N31F Cu6 N11Q C12Q -5.0(8) . . . . ?
N42F Cu6 N11Q C12Q 70.2(8) . . . . ?
N22N Cu6 N11Q C12Q -95.5(7) . . . . ?
N11N Cu6 N11Q C16Q 68(4) . . . . ?
N22Q Cu6 N11Q C16Q -5.3(6) . . . . ?
N31F Cu6 N11Q C16Q -179.4(7) . . . . ?
N42F Cu6 N11Q C16Q -104.1(6) . . . . ?
N22N Cu6 N11Q C16Q 90.2(6) . . . . ?
C16Q N11Q C12Q C13Q 0.0 . . . . ?
Cu6 N11Q C12Q C13Q -174.1(8) . . . . ?
N11Q C12Q C13Q C14Q 0.0 . . . . ?
C12Q C13Q C14Q C15Q 0.0 . . . . ?
C13Q C14Q C15Q C16Q 0.0 . . . . ?
C14Q C15Q C16Q C23Q 175.6(13) . . . . ?
C14Q C15Q C16Q N11Q 0.0 . . . . ?
C12Q N11Q C16Q C23Q -176.0(12) . . . . ?
Cu6 N11Q C16Q C23Q -1.4(10) . . . . ?
C12Q N11Q C16Q C15Q 0.0 . . . . ?
Cu6 N11Q C16Q C15Q 174.7(7) . . . . ?
C26Q N21Q N22Q C23Q -173.5(14) . . . . ?
C25Q N21Q N22Q C23Q 0.0 . . . . ?
C26Q N21Q N22Q Cu6 19.2(17) . . . . ?
C25Q N21Q N22Q Cu6 -167.4(12) . . . . ?
N11N Cu6 N22Q C23Q -162.1(7) . . . . ?
N11Q Cu6 N22Q C23Q 10.4(6) . . . . ?
N31F Cu6 N22Q C23Q 49(4) . . . . ?
N42F Cu6 N22Q C23Q 100.8(6) . . . . ?
N22N Cu6 N22Q C23Q -85.3(7) . . . . ?
N11N Cu6 N22Q N21Q 5.1(12) . . . . ?
N11Q Cu6 N22Q N21Q 177.6(12) . . . . ?
N31F Cu6 N22Q N21Q -144(3) . . . . ?
N42F Cu6 N22Q N21Q -92.1(11) . . . . ?
N22N Cu6 N22Q N21Q 81.9(11) . . . . ?
C15Q C16Q C23Q N22Q -164.6(7) . . . . ?
N11Q C16Q C23Q N22Q 11.2(13) . . . . ?
C15Q C16Q C23Q C24Q 6.7(18) . . . . ?
N11Q C16Q C23Q C24Q -177.5(9) . . . . ?
N21Q N22Q C23Q C16Q 173.3(13) . . . . ?
Cu6 N22Q C23Q C16Q -15.2(11) . . . . ?
N21Q N22Q C23Q C24Q 0.0 . . . . ?
Cu6 N22Q C23Q C24Q 171.5(8) . . . . ?
C16Q C23Q C24Q C25Q -172.0(16) . . . . ?
N22Q C23Q C24Q C25Q 0.0 . . . . ?
C26Q N21Q C25Q C24Q 173.2(15) . . . . ?
N22Q N21Q C25Q C24Q 0.0 . . . . ?
C23Q C24Q C25Q N21Q 0.0 . . . . ?
C25Q N21Q C26Q C51Q 90.2(16) . . . . ?
N22Q N21Q C26Q C51Q -97.6(16) . . . . ?
N42P Cu12 N31Q C32Q -90.9(6) . . . . ?
N31P Cu12 N31Q C32Q 178(100) . . . . ?
N31M Cu12 N31Q C32Q 81.1(7) . . . . ?
N42M Cu12 N31Q C32Q 6.8(7) . . . . ?
N42Q Cu12 N31Q C32Q 175.8(6) . . . . ?
N42P Cu12 N31Q C36Q 99.9(6) . . . . ?
N31P Cu12 N31Q C36Q 9(4) . . . . ?
N31M Cu12 N31Q C36Q -88.1(7) . . . . ?
N42M Cu12 N31Q C36Q -162.4(6) . . . . ?
N42Q Cu12 N31Q C36Q 6.6(5) . . . . ?
C36Q N31Q C32Q C33Q 0.0 . . . . ?
Cu12 N31Q C32Q C33Q -169.2(7) . . . . ?
N31Q C32Q C33Q C34Q 0.0 . . . . ?
C32Q C33Q C34Q C35Q 0.0 . . . . ?
C33Q C34Q C35Q C36Q 0.0 . . . . ?
C34Q C35Q C36Q C43Q -178.2(11) . . . . ?
C34Q C35Q C36Q N31Q 0.0 . . . . ?
C32Q N31Q C36Q C43Q 178.3(11) . . . . ?
Cu12 N31Q C36Q C43Q -12.6(10) . . . . ?
C32Q N31Q C36Q C35Q 0.0 . . . . ?
Cu12 N31Q C36Q C35Q 169.1(7) . . . . ?
C45Q N41Q N42Q C43Q 0.0 . . . . ?
C46Q N41Q N42Q C43Q 176.5(12) . . . . ?
C45Q N41Q N42Q Cu12 179.3(11) . . . . ?
C46Q N41Q N42Q Cu12 -4.2(16) . . . . ?
N42P Cu12 N42Q C43Q -99.8(6) . . . . ?
N31P Cu12 N42Q C43Q -179.8(6) . . . . ?
N31Q Cu12 N42Q C43Q -0.2(6) . . . . ?
N31M Cu12 N42Q C43Q 87.7(6) . . . . ?
N42M Cu12 N42Q C43Q 58(2) . . . . ?
N42P Cu12 N42Q N41Q 80.9(11) . . . . ?
N31P Cu12 N42Q N41Q 0.8(11) . . . . ?
N31Q Cu12 N42Q N41Q -179.5(11) . . . . ?
N31M Cu12 N42Q N41Q -91.6(11) . . . . ?
N42M Cu12 N42Q N41Q -121(2) . . . . ?
C35Q C36Q C43Q C44Q 1.5(16) . . . . ?
N31Q C36Q C43Q C44Q -176.7(9) . . . . ?
C35Q C36Q C43Q N42Q -169.7(7) . . . . ?
N31Q C36Q C43Q N42Q 12.0(12) . . . . ?
N41Q N42Q C43Q C36Q 173.5(12) . . . . ?
Cu12 N42Q C43Q C36Q -6.1(10) . . . . ?
N41Q N42Q C43Q C44Q 0.0 . . . . ?
Cu12 N42Q C43Q C44Q -179.6(7) . . . . ?
C36Q C43Q C44Q C45Q -171.8(15) . . . . ?
N42Q C43Q C44Q C45Q 0.0 . . . . ?
N42Q N41Q C45Q C44Q 0.0 . . . . ?
C46Q N41Q C45Q C44Q -176.2(13) . . . . ?
C43Q C44Q C45Q N41Q 0.0 . . . . ?
C45Q N41Q C46Q C54Q 85.0(15) . . . . ?
N42Q N41Q C46Q C54Q -90.7(15) . . . . ?
N21Q C26Q C51Q C52Q -2.2(19) . . . . ?
N21Q C26Q C51Q C56Q 169.5(11) . . . . ?
C56Q C51Q C52Q C53Q 0.0 . . . . ?
C26Q C51Q C52Q C53Q 171.6(11) . . . . ?
C51Q C52Q C53Q C54Q 0.0 . . . . ?
C52Q C53Q C54Q C55Q 0.0 . . . . ?
C52Q C53Q C54Q C46Q 178.7(12) . . . . ?
N41Q C46Q C54Q C55Q 165.9(11) . . . . ?
N41Q C46Q C54Q C53Q -12.8(19) . . . . ?
C53Q C54Q C55Q C56Q 0.0 . . . . ?
C46Q C54Q C55Q C56Q -178.8(11) . . . . ?
C53Q C54Q C55Q C64Q 180.0 . . . . ?
C46Q C54Q C55Q C64Q 1.2(11) . . . . ?
C54Q C55Q C56Q C61Q 180.0 . . . . ?
C64Q C55Q C56Q C61Q 0.0 . . . . ?
C54Q C55Q C56Q C51Q 0.0 . . . . ?
C64Q C55Q C56Q C51Q 180.0 . . . . ?
C52Q C51Q C56Q C55Q 0.0 . . . . ?
C26Q C51Q C56Q C55Q -171.7(11) . . . . ?
C52Q C51Q C56Q C61Q 180.0 . . . . ?
C26Q C51Q C56Q C61Q 8.3(11) . . . . ?
C55Q C56Q C61Q C62Q 0.0 . . . . ?
C51Q C56Q C61Q C62Q 180.0 . . . . ?
C56Q C61Q C62Q C63Q 0.0 . . . . ?
C61Q C62Q C63Q C64Q 0.0 . . . . ?
C62Q C63Q C64Q C55Q 0.0 . . . . ?
C54Q C55Q C64Q C63Q 180.0 . . . . ?
C56Q C55Q C64Q C63Q 0.0 . . . . ?
O5E Cl1E O2E Cu10 18(2) . . . . ?
O4E Cl1E O2E Cu10 142.0(16) . . . . ?
O3E Cl1E O2E Cu10 -105.4(18) . . . . ?
N31K Cu10 O2E Cl1E 154.3(17) . . . . ?
N11L Cu10 O2E Cl1E -31.2(17) . . . . ?
N42K Cu10 O2E Cl1E -176.5(19) . . . . ?
N22L Cu10 O2E Cl1E 47.0(18) . . . . ?
O5X Cl1X O4X Cu4 -42(3) . . . . ?
O3X Cl1X O4X Cu4 84(3) . . . . ?
O2X Cl1X O4X Cu4 -161(2) . . . . ?
N11E Cu4 O4X Cl1X -168(3) . . . . ?
N31D Cu4 O4X Cl1X 11(3) . . . . ?
N22E Cu4 O4X Cl1X -117(3) . . . . ?
N42D Cu4 O4X Cl1X 91(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.561
_diffrn_reflns_theta_full        23.89
_diffrn_measured_fraction_theta_full 0.561
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.114
#===END