# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Dominic S Wright'

_publ_contact_author_name        'Dominic S Wright'
_publ_contact_author_email       DSW1000@CAM.AC.UK

_publ_section_title              
;
Photochemical Rearrangement of alpha-[PNtBu]4;
a direct analogy with the behaviour of As4S4
;

# Attachment '1beta.cif'

data_dw0918x
_database_code_depnum_ccdc_archive 'CCDC 740747'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 N4 P4'
_chemical_formula_weight         408.37

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'
P P 0.1023 0.0942 '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                   15.8849(2)
_cell_length_b                   69.0550(10)
_cell_length_c                   15.7466(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4990(10)
_cell_angle_gamma                90.00
_cell_volume                     16561.7(4)
_cell_formula_units_Z            28
_cell_measurement_temperature    180(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6160
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_reflns_number            37312
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         22.48
_reflns_number_total             15249
_reflns_number_gt                12276
_reflns_threshold_expression     >2sigma(I)

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+80.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.37(18)
_refine_ls_number_reflns         15249
_refine_ls_number_parameters     1633
_refine_ls_number_restraints     50098
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.3152
_refine_ls_wR_factor_gt          0.2889
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003

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
P1 P 0.5306(3) 0.09341(6) 0.6913(2) 0.0631(12) Uani 0.718(4) 1 d PDU A 1
P2 P 0.4012(2) 0.08544(5) 0.7807(2) 0.0575(11) Uani 0.718(4) 1 d PDU A 1
P3 P 0.4456(2) 0.05766(6) 0.7287(3) 0.0668(12) Uani 0.718(4) 1 d PDU A 1
P4 P 0.3390(2) 0.08686(6) 0.6325(3) 0.0671(12) Uani 0.718(4) 1 d PDU A 1
N1 N 0.3576(6) 0.06210(13) 0.6389(6) 0.069(3) Uiso 0.718(4) 1 d PDU A 1
C10 C 0.3108(8) 0.04840(17) 0.5708(7) 0.068(5) Uiso 0.718(4) 1 d PDU A 1
C11 C 0.3180(14) 0.0276(2) 0.6015(14) 0.139(8) Uiso 0.718(4) 1 d PDU A 1
H11A H 0.3801 0.0240 0.6234 0.208 Uiso 0.718(4) 1 calc PR A 1
H11B H 0.2886 0.0192 0.5518 0.208 Uiso 0.718(4) 1 calc PR A 1
H11C H 0.2901 0.0262 0.6492 0.208 Uiso 0.718(4) 1 calc PR A 1
C12 C 0.2176(9) 0.0553(3) 0.5358(14) 0.147(8) Uiso 0.718(4) 1 d PDU A 1
H12A H 0.2171 0.0686 0.5139 0.221 Uiso 0.718(4) 1 calc PR A 1
H12B H 0.1890 0.0549 0.5833 0.221 Uiso 0.718(4) 1 calc PR A 1
H12C H 0.1859 0.0468 0.4872 0.221 Uiso 0.718(4) 1 calc PR A 1
C13 C 0.3541(12) 0.0487(3) 0.4953(11) 0.128(7) Uiso 0.718(4) 1 d PDU A 1
H13A H 0.3540 0.0620 0.4732 0.192 Uiso 0.718(4) 1 calc PR A 1
H13B H 0.3214 0.0403 0.4472 0.192 Uiso 0.718(4) 1 calc PR A 1
H13C H 0.4148 0.0441 0.5174 0.192 Uiso 0.718(4) 1 calc PR A 1
N2 N 0.4917(6) 0.09835(14) 0.7788(6) 0.070(4) Uiso 0.718(4) 1 d PDU A 1
C20 C 0.5367(8) 0.11073(18) 0.8551(8) 0.086(6) Uiso 0.718(4) 1 d PDU A 1
C21 C 0.6093(9) 0.1228(2) 0.8341(11) 0.087(5) Uiso 0.718(4) 1 d PDU A 1
H21A H 0.6520 0.1142 0.8193 0.131 Uiso 0.718(4) 1 calc PR A 1
H21B H 0.6388 0.1307 0.8858 0.131 Uiso 0.718(4) 1 calc PR A 1
H21C H 0.5833 0.1313 0.7836 0.131 Uiso 0.718(4) 1 calc PR A 1
C22 C 0.5810(11) 0.0980(3) 0.9341(10) 0.111(6) Uiso 0.718(4) 1 d PDU A 1
H22A H 0.6252 0.0899 0.9192 0.167 Uiso 0.718(4) 1 calc PR A 1
H22B H 0.5369 0.0898 0.9489 0.167 Uiso 0.718(4) 1 calc PR A 1
H22C H 0.6093 0.1062 0.9850 0.167 Uiso 0.718(4) 1 calc PR A 1
C23 C 0.4693(11) 0.1244(3) 0.8731(13) 0.123(7) Uiso 0.718(4) 1 d PDU A 1
H23A H 0.4230 0.1169 0.8879 0.185 Uiso 0.718(4) 1 calc PR A 1
H23B H 0.4435 0.1322 0.8203 0.185 Uiso 0.718(4) 1 calc PR A 1
H23C H 0.4977 0.1329 0.9228 0.185 Uiso 0.718(4) 1 calc PR A 1
N3 N 0.5333(6) 0.06867(14) 0.7074(7) 0.068(4) Uiso 0.718(4) 1 d PDU A 1
C30 C 0.6163(7) 0.05867(18) 0.7159(8) 0.067(4) Uiso 0.718(4) 1 d PDU A 1
C31 C 0.6083(15) 0.0371(2) 0.7230(15) 0.144(8) Uiso 0.718(4) 1 d PDU A 1
H31A H 0.5612 0.0323 0.6725 0.216 Uiso 0.718(4) 1 calc PR A 1
H31B H 0.5946 0.0339 0.7782 0.216 Uiso 0.718(4) 1 calc PR A 1
H31C H 0.6638 0.0309 0.7227 0.216 Uiso 0.718(4) 1 calc PR A 1
C32 C 0.6925(12) 0.0653(4) 0.7939(12) 0.160(9) Uiso 0.718(4) 1 d PDU A 1
H32A H 0.7003 0.0793 0.7903 0.240 Uiso 0.718(4) 1 calc PR A 1
H32B H 0.7464 0.0587 0.7918 0.240 Uiso 0.718(4) 1 calc PR A 1
H32C H 0.6796 0.0621 0.8496 0.240 Uiso 0.718(4) 1 calc PR A 1
C33 C 0.6462(14) 0.0636(3) 0.6337(11) 0.140(8) Uiso 0.718(4) 1 d PDU A 1
H33A H 0.6513 0.0777 0.6293 0.210 Uiso 0.718(4) 1 calc PR A 1
H33B H 0.6029 0.0587 0.5805 0.210 Uiso 0.718(4) 1 calc PR A 1
H33C H 0.7033 0.0576 0.6389 0.210 Uiso 0.718(4) 1 calc PR A 1
N4 N 0.4299(6) 0.09687(15) 0.6113(6) 0.058(5) Uiso 0.718(4) 1 d PDU A 1
C40 C 0.4215(9) 0.11133(19) 0.5417(8) 0.080(8) Uiso 0.718(4) 1 d PDU A 1
C41 C 0.4484(17) 0.1316(2) 0.5770(16) 0.185(11) Uiso 0.718(4) 1 d PDU A 1
H41A H 0.5062 0.1311 0.6208 0.277 Uiso 0.718(4) 1 calc PR A 1
H41B H 0.4052 0.1367 0.6050 0.277 Uiso 0.718(4) 1 calc PR A 1
H41C H 0.4511 0.1401 0.5281 0.277 Uiso 0.718(4) 1 calc PR A 1
C42 C 0.3292(10) 0.1130(3) 0.4804(12) 0.131(7) Uiso 0.718(4) 1 d PDU A 1
H42A H 0.2884 0.1158 0.5152 0.197 Uiso 0.718(4) 1 calc PR A 1
H42B H 0.3125 0.1007 0.4487 0.197 Uiso 0.718(4) 1 calc PR A 1
H42C H 0.3268 0.1234 0.4377 0.197 Uiso 0.718(4) 1 calc PR A 1
C43 C 0.4821(14) 0.1051(4) 0.4865(14) 0.160(9) Uiso 0.718(4) 1 d PDU A 1
H43A H 0.5428 0.1045 0.5244 0.240 Uiso 0.718(4) 1 calc PR A 1
H43B H 0.4779 0.1144 0.4387 0.240 Uiso 0.718(4) 1 calc PR A 1
H43C H 0.4644 0.0922 0.4610 0.240 Uiso 0.718(4) 1 calc PR A 1
P1' P 0.4559(7) 0.07216(17) 0.5912(8) 0.120(6) Uani 0.282(4) 1 d PD A 2
P2' P 0.3582(8) 0.06726(18) 0.7190(8) 0.130(5) Uani 0.282(4) 1 d PDU A 2
P3' P 0.5016(7) 0.07077(15) 0.7814(8) 0.108(5) Uani 0.282(4) 1 d PDU A 2
P4' P 0.3841(7) 0.09860(17) 0.7011(8) 0.120(6) Uani 0.282(4) 1 d PDU A 2
N1' N 0.4773(14) 0.0948(2) 0.7897(13) 0.132(13) Uiso 0.282(4) 1 d PDU A 2
C10' C 0.5202(15) 0.1115(3) 0.8435(14) 0.099(15) Uiso 0.282(4) 1 d PDU A 2
C11' C 0.610(2) 0.1158(7) 0.831(3) 0.19(3) Uiso 0.282(4) 1 d PDU A 2
H11D H 0.6029 0.1196 0.7691 0.282 Uiso 0.282(4) 1 calc PR A 2
H11E H 0.6469 0.1042 0.8445 0.282 Uiso 0.282(4) 1 calc PR A 2
H11F H 0.6380 0.1263 0.8703 0.282 Uiso 0.282(4) 1 calc PR A 2
C12' C 0.532(2) 0.1084(5) 0.9414(14) 0.078(10) Uiso 0.282(4) 1 d PDU A 2
H12D H 0.4744 0.1058 0.9510 0.117 Uiso 0.282(4) 1 calc PR A 2
H12E H 0.5574 0.1200 0.9743 0.117 Uiso 0.282(4) 1 calc PR A 2
H12F H 0.5708 0.0973 0.9623 0.117 Uiso 0.282(4) 1 calc PR A 2
C13' C 0.461(2) 0.1293(3) 0.816(2) 0.084(11) Uiso 0.282(4) 1 d PDU A 2
H13D H 0.4529 0.1319 0.7529 0.126 Uiso 0.282(4) 1 calc PR A 2
H13E H 0.4892 0.1405 0.8510 0.126 Uiso 0.282(4) 1 calc PR A 2
H13F H 0.4043 0.1269 0.8263 0.126 Uiso 0.282(4) 1 calc PR A 2
N2' N 0.3729(12) 0.0605(3) 0.6215(11) 0.101(11) Uiso 0.282(4) 1 d PDU A 2
C20' C 0.3126(13) 0.0471(3) 0.5599(13) 0.103(17) Uiso 0.282(4) 1 d PDU A 2
C21' C 0.2778(16) 0.0313(3) 0.6077(16) 0.044(7) Uiso 0.282(4) 1 d PDU A 2
H21D H 0.3271 0.0242 0.6467 0.066 Uiso 0.282(4) 1 calc PR A 2
H21E H 0.2410 0.0224 0.5643 0.066 Uiso 0.282(4) 1 calc PR A 2
H21F H 0.2428 0.0372 0.6431 0.066 Uiso 0.282(4) 1 calc PR A 2
C22' C 0.2391(18) 0.0583(5) 0.4971(19) 0.086(12) Uiso 0.282(4) 1 d PDU A 2
H22D H 0.2641 0.0680 0.4658 0.130 Uiso 0.282(4) 1 calc PR A 2
H22E H 0.2041 0.0648 0.5308 0.130 Uiso 0.282(4) 1 calc PR A 2
H22F H 0.2016 0.0495 0.4542 0.130 Uiso 0.282(4) 1 calc PR A 2
C23' C 0.369(2) 0.0374(5) 0.508(2) 0.090(13) Uiso 0.282(4) 1 d PDU A 2
H23D H 0.3900 0.0472 0.4742 0.136 Uiso 0.282(4) 1 calc PR A 2
H23E H 0.3339 0.0278 0.4678 0.136 Uiso 0.282(4) 1 calc PR A 2
H23F H 0.4193 0.0311 0.5497 0.136 Uiso 0.282(4) 1 calc PR A 2
N3' N 0.5377(9) 0.0686(3) 0.6906(10) 0.070(9) Uiso 0.282(4) 1 d PDU A 2
C30' C 0.6174(9) 0.0587(3) 0.6836(10) 0.025(5) Uiso 0.282(4) 1 d PDU A 2
C31' C 0.605(2) 0.0369(3) 0.678(2) 0.074(11) Uiso 0.282(4) 1 d PDU A 2
H31D H 0.5498 0.0338 0.6330 0.112 Uiso 0.282(4) 1 calc PR A 2
H31E H 0.6033 0.0318 0.7354 0.112 Uiso 0.282(4) 1 calc PR A 2
H31F H 0.6541 0.0309 0.6611 0.112 Uiso 0.282(4) 1 calc PR A 2
C32' C 0.7020(14) 0.0640(5) 0.7544(17) 0.088(12) Uiso 0.282(4) 1 d PDU A 2
H32D H 0.7103 0.0781 0.7552 0.133 Uiso 0.282(4) 1 calc PR A 2
H32E H 0.7518 0.0576 0.7409 0.133 Uiso 0.282(4) 1 calc PR A 2
H32F H 0.6982 0.0597 0.8124 0.133 Uiso 0.282(4) 1 calc PR A 2
C33' C 0.6328(16) 0.0650(4) 0.5956(12) 0.040(7) Uiso 0.282(4) 1 d PDU A 2
H33D H 0.5818 0.0613 0.5465 0.060 Uiso 0.282(4) 1 calc PR A 2
H33E H 0.6853 0.0585 0.5886 0.060 Uiso 0.282(4) 1 calc PR A 2
H33F H 0.6410 0.0790 0.5955 0.060 Uiso 0.282(4) 1 calc PR A 2
N4' N 0.4228(16) 0.0956(2) 0.6106(12) 0.084(15) Uiso 0.282(4) 1 d PDU A 2
C40' C 0.4192(14) 0.1111(3) 0.5454(12) 0.079(19) Uiso 0.282(4) 1 d PDU A 2
C41' C 0.377(2) 0.1289(3) 0.5733(19) 0.073(10) Uiso 0.282(4) 1 d PDU A 2
H41D H 0.4095 0.1326 0.6338 0.110 Uiso 0.282(4) 1 calc PR A 2
H41E H 0.3159 0.1260 0.5711 0.110 Uiso 0.282(4) 1 calc PR A 2
H41F H 0.3778 0.1397 0.5329 0.110 Uiso 0.282(4) 1 calc PR A 2
C42' C 0.3649(15) 0.1051(4) 0.4530(12) 0.041(7) Uiso 0.282(4) 1 d PDU A 2
H42D H 0.3929 0.0940 0.4330 0.061 Uiso 0.282(4) 1 calc PR A 2
H42E H 0.3612 0.1160 0.4120 0.061 Uiso 0.282(4) 1 calc PR A 2
H42F H 0.3057 0.1015 0.4545 0.061 Uiso 0.282(4) 1 calc PR A 2
C43' C 0.5111(14) 0.1169(5) 0.542(2) 0.074(10) Uiso 0.282(4) 1 d PDU A 2
H43D H 0.5450 0.1218 0.5999 0.111 Uiso 0.282(4) 1 calc PR A 2
H43E H 0.5064 0.1270 0.4971 0.111 Uiso 0.282(4) 1 calc PR A 2
H43F H 0.5409 0.1055 0.5263 0.111 Uiso 0.282(4) 1 calc PR A 2
P11 P 1.0278(3) 0.02163(8) 0.6900(4) 0.0570(18) Uani 0.466(4) 1 d PDU B 1
P12 P 0.9029(4) 0.01645(10) 0.7840(4) 0.077(2) Uani 0.466(4) 1 d PDU B 1
P13 P 0.9442(4) -0.01229(9) 0.7441(4) 0.080(2) Uani 0.466(4) 1 d PDU B 1
P14 P 0.8372(4) 0.01544(9) 0.6372(4) 0.0645(19) Uani 0.466(4) 1 d PDU B 1
N11 N 0.8542(9) -0.00930(16) 0.6540(9) 0.084(7) Uiso 0.466(4) 1 d PDU B 1
C110 C 0.8109(10) -0.0236(2) 0.5841(9) 0.065(6) Uiso 0.466(4) 1 d PDU B 1
C111 C 0.7233(13) -0.0150(4) 0.5314(15) 0.113(9) Uiso 0.466(4) 1 d PDU B 1
H11G H 0.6872 -0.0124 0.5713 0.170 Uiso 0.466(4) 1 calc PR B 1
H11H H 0.6927 -0.0242 0.4856 0.170 Uiso 0.466(4) 1 calc PR B 1
H11I H 0.7338 -0.0029 0.5036 0.170 Uiso 0.466(4) 1 calc PR B 1
C112 C 0.7923(19) -0.0423(3) 0.6267(17) 0.121(10) Uiso 0.466(4) 1 d PDU B 1
H11J H 0.7569 -0.0395 0.6670 0.182 Uiso 0.466(4) 1 calc PR B 1
H11K H 0.8479 -0.0483 0.6600 0.182 Uiso 0.466(4) 1 calc PR B 1
H11L H 0.7601 -0.0513 0.5805 0.182 Uiso 0.466(4) 1 calc PR B 1
C113 C 0.8639(17) -0.0274(4) 0.5200(15) 0.117(10) Uiso 0.466(4) 1 d PDU B 1
H11M H 0.8742 -0.0152 0.4930 0.176 Uiso 0.466(4) 1 calc PR B 1
H11N H 0.8315 -0.0363 0.4736 0.176 Uiso 0.466(4) 1 calc PR B 1
H11O H 0.9203 -0.0333 0.5517 0.176 Uiso 0.466(4) 1 calc PR B 1
N12 N 0.9943(9) 0.0284(2) 0.7800(8) 0.087(6) Uiso 0.466(4) 1 d PDU B 1
C120 C 1.0401(10) 0.0420(2) 0.8489(9) 0.078(7) Uiso 0.466(4) 1 d PDU B 1
C121 C 1.1121(13) 0.0525(3) 0.8207(14) 0.085(7) Uiso 0.466(4) 1 d PDU B 1
H12G H 1.0862 0.0594 0.7649 0.127 Uiso 0.466(4) 1 calc PR B 1
H12H H 1.1552 0.0431 0.8123 0.127 Uiso 0.466(4) 1 calc PR B 1
H12I H 1.1412 0.0619 0.8666 0.127 Uiso 0.466(4) 1 calc PR B 1
C122 C 0.9763(17) 0.0572(4) 0.8646(19) 0.131(11) Uiso 0.466(4) 1 d PDU B 1
H12J H 0.9476 0.0637 0.8087 0.197 Uiso 0.466(4) 1 calc PR B 1
H12K H 1.0085 0.0667 0.9079 0.197 Uiso 0.466(4) 1 calc PR B 1
H12L H 0.9319 0.0509 0.8873 0.197 Uiso 0.466(4) 1 calc PR B 1
C123 C 1.0820(15) 0.0317(4) 0.9360(11) 0.096(8) Uiso 0.466(4) 1 d PDU B 1
H12M H 1.0365 0.0249 0.9554 0.145 Uiso 0.466(4) 1 calc PR B 1
H12N H 1.1112 0.0412 0.9810 0.145 Uiso 0.466(4) 1 calc PR B 1
H12O H 1.1253 0.0223 0.9277 0.145 Uiso 0.466(4) 1 calc PR B 1
N13 N 1.0306(8) -0.00332(16) 0.7092(10) 0.074(6) Uiso 0.466(4) 1 d PDU B 1
C130 C 1.1131(8) -0.0130(2) 0.7060(10) 0.057(5) Uiso 0.466(4) 1 d PDU B 1
C131 C 1.1040(16) -0.0346(2) 0.7115(16) 0.092(8) Uiso 0.466(4) 1 d PDU B 1
H13G H 1.0534 -0.0390 0.6637 0.139 Uiso 0.466(4) 1 calc PR B 1
H13H H 1.0953 -0.0380 0.7689 0.139 Uiso 0.466(4) 1 calc PR B 1
H13I H 1.1574 -0.0409 0.7056 0.139 Uiso 0.466(4) 1 calc PR B 1
C132 C 1.1355(13) -0.0087(3) 0.6192(11) 0.078(7) Uiso 0.466(4) 1 d PDU B 1
H13J H 1.1403 0.0053 0.6122 0.117 Uiso 0.466(4) 1 calc PR B 1
H13K H 1.0890 -0.0139 0.5692 0.117 Uiso 0.466(4) 1 calc PR B 1
H13L H 1.1914 -0.0149 0.6207 0.117 Uiso 0.466(4) 1 calc PR B 1
C133 C 1.1922(14) -0.0051(4) 0.7766(15) 0.131(11) Uiso 0.466(4) 1 d PDU B 1
H13M H 1.1970 0.0089 0.7682 0.196 Uiso 0.466(4) 1 calc PR B 1
H13N H 1.2455 -0.0116 0.7715 0.196 Uiso 0.466(4) 1 calc PR B 1
H13O H 1.1849 -0.0076 0.8354 0.196 Uiso 0.466(4) 1 calc PR B 1
N14 N 0.9277(7) 0.0232(2) 0.6094(8) 0.045(9) Uiso 0.466(4) 1 d PDU B 1
C140 C 0.9227(10) 0.0371(2) 0.5356(9) 0.064(8) Uiso 0.466(4) 1 d PDU B 1
C141 C 0.9739(13) 0.0296(3) 0.4745(13) 0.080(7) Uiso 0.466(4) 1 d PDU B 1
H14A H 0.9550 0.0163 0.4560 0.120 Uiso 0.466(4) 1 calc PR B 1
H14B H 1.0368 0.0296 0.5059 0.120 Uiso 0.466(4) 1 calc PR B 1
H14C H 0.9632 0.0379 0.4222 0.120 Uiso 0.466(4) 1 calc PR B 1
C142 C 0.9576(19) 0.0570(3) 0.5724(19) 0.135(12) Uiso 0.466(4) 1 d PDU B 1
H14D H 0.9217 0.0620 0.6087 0.202 Uiso 0.466(4) 1 calc PR B 1
H14E H 0.9548 0.0659 0.5232 0.202 Uiso 0.466(4) 1 calc PR B 1
H14F H 1.0186 0.0557 0.6088 0.202 Uiso 0.466(4) 1 calc PR B 1
C143 C 0.8273(11) 0.0397(4) 0.4826(15) 0.114(10) Uiso 0.466(4) 1 d PDU B 1
H14G H 0.7935 0.0444 0.5217 0.170 Uiso 0.466(4) 1 calc PR B 1
H14H H 0.8034 0.0273 0.4566 0.170 Uiso 0.466(4) 1 calc PR B 1
H14I H 0.8235 0.0492 0.4352 0.170 Uiso 0.466(4) 1 calc PR B 1
P11' P 0.9582(3) -0.00089(8) 0.6237(3) 0.0650(16) Uani 0.534(4) 1 d PDU B 2
P12' P 0.8562(4) 0.00279(9) 0.7441(4) 0.089(2) Uani 0.534(4) 1 d PDU B 2
P13' P 0.9997(3) 0.00731(9) 0.8140(4) 0.087(2) Uani 0.534(4) 1 d PDU B 2
P14' P 0.8841(3) 0.03190(8) 0.6983(3) 0.0652(17) Uani 0.534(4) 1 d PDU B 2
N11' N 0.9727(9) 0.03132(16) 0.7925(8) 0.097(6) Uiso 0.534(4) 1 d PDU B 2
C11A C 1.0260(10) 0.0484(2) 0.8304(10) 0.090(7) Uiso 0.534(4) 1 d PDU B 2
C11B C 1.0955(15) 0.0523(4) 0.7834(17) 0.140(11) Uiso 0.534(4) 1 d PDU B 2
H11P H 1.1325 0.0408 0.7873 0.209 Uiso 0.534(4) 1 calc PR B 2
H11Q H 1.1318 0.0633 0.8115 0.209 Uiso 0.534(4) 1 calc PR B 2
H11R H 1.0670 0.0553 0.7210 0.209 Uiso 0.534(4) 1 calc PR B 2
C11C C 0.9642(12) 0.0658(2) 0.8181(13) 0.083(6) Uiso 0.534(4) 1 d PDU B 2
H11S H 0.9187 0.0633 0.8477 0.124 Uiso 0.534(4) 1 calc PR B 2
H11T H 0.9365 0.0680 0.7548 0.124 Uiso 0.534(4) 1 calc PR B 2
H11U H 0.9976 0.0774 0.8440 0.124 Uiso 0.534(4) 1 calc PR B 2
C11D C 1.0683(15) 0.0450(4) 0.9288(10) 0.121(9) Uiso 0.534(4) 1 d PDU B 2
H11V H 1.1045 0.0333 0.9368 0.182 Uiso 0.534(4) 1 calc PR B 2
H11W H 1.0223 0.0434 0.9586 0.182 Uiso 0.534(4) 1 calc PR B 2
H11$ H 1.1051 0.0561 0.9543 0.182 Uiso 0.534(4) 1 calc PR B 2
N12' N 0.8742(8) -0.01018(18) 0.6632(8) 0.076(6) Uiso 0.534(4) 1 d PDU B 2
C12A C 0.8154(9) -0.02576(19) 0.6180(9) 0.061(5) Uiso 0.534(4) 1 d PDU B 2
C12B C 0.7232(11) -0.0174(4) 0.5786(15) 0.117(9) Uiso 0.534(4) 1 d PDU B 2
H12P H 0.7257 -0.0068 0.5383 0.175 Uiso 0.534(4) 1 calc PR B 2
H12Q H 0.7006 -0.0126 0.6264 0.175 Uiso 0.534(4) 1 calc PR B 2
H12R H 0.6842 -0.0276 0.5459 0.175 Uiso 0.534(4) 1 calc PR B 2
C12C C 0.810(2) -0.0413(4) 0.6847(17) 0.180(15) Uiso 0.534(4) 1 d PDU B 2
H12S H 0.7912 -0.0354 0.7330 0.270 Uiso 0.534(4) 1 calc PR B 2
H12T H 0.8676 -0.0473 0.7087 0.270 Uiso 0.534(4) 1 calc PR B 2
H12U H 0.7672 -0.0512 0.6554 0.270 Uiso 0.534(4) 1 calc PR B 2
C12D C 0.8487(14) -0.0344(3) 0.5455(12) 0.097(7) Uiso 0.534(4) 1 d PDU B 2
H12V H 0.8467 -0.0245 0.5001 0.145 Uiso 0.534(4) 1 calc PR B 2
H12W H 0.8117 -0.0454 0.5188 0.145 Uiso 0.534(4) 1 calc PR B 2
H12$ H 0.9093 -0.0388 0.5705 0.145 Uiso 0.534(4) 1 calc PR B 2
N13' N 1.0353(6) -0.00053(19) 0.7295(6) 0.057(4) Uiso 0.534(4) 1 d PDU B 2
C13A C 1.1143(7) -0.01276(19) 0.7453(8) 0.052(4) Uiso 0.534(4) 1 d PDU B 2
C13B C 1.0974(14) -0.0337(2) 0.7635(14) 0.097(7) Uiso 0.534(4) 1 d PDU B 2
H13P H 1.0738 -0.0344 0.8146 0.146 Uiso 0.534(4) 1 calc PR B 2
H13Q H 1.1525 -0.0410 0.7763 0.146 Uiso 0.534(4) 1 calc PR B 2
H13R H 1.0549 -0.0392 0.7115 0.146 Uiso 0.534(4) 1 calc PR B 2
C13C C 1.1533(13) -0.0104(3) 0.6685(11) 0.088(6) Uiso 0.534(4) 1 d PDU B 2
H13S H 1.1696 0.0032 0.6642 0.132 Uiso 0.534(4) 1 calc PR B 2
H13T H 1.1099 -0.0143 0.6134 0.132 Uiso 0.534(4) 1 calc PR B 2
H13U H 1.2056 -0.0186 0.6783 0.132 Uiso 0.534(4) 1 calc PR B 2
C13D C 1.1838(12) -0.0057(3) 0.8290(11) 0.111(8) Uiso 0.534(4) 1 d PDU B 2
H13V H 1.1981 0.0079 0.8213 0.166 Uiso 0.534(4) 1 calc PR B 2
H13W H 1.2370 -0.0136 0.8387 0.166 Uiso 0.534(4) 1 calc PR B 2
H13$ H 1.1607 -0.0069 0.8802 0.166 Uiso 0.534(4) 1 calc PR B 2
N14' N 0.9260(9) 0.02321(17) 0.6166(7) 0.049(8) Uiso 0.534(4) 1 d PDU B 2
C14A C 0.9162(10) 0.0338(2) 0.5315(8) 0.070(8) Uiso 0.534(4) 1 d PDU B 2
C14B C 1.0004(10) 0.0343(3) 0.5046(12) 0.073(6) Uiso 0.534(4) 1 d PDU B 2
H14J H 1.0462 0.0409 0.5506 0.109 Uiso 0.534(4) 1 calc PR B 2
H14K H 0.9904 0.0414 0.4485 0.109 Uiso 0.534(4) 1 calc PR B 2
H14L H 1.0192 0.0211 0.4971 0.109 Uiso 0.534(4) 1 calc PR B 2
C14C C 0.8928(15) 0.0548(2) 0.5464(14) 0.098(7) Uiso 0.534(4) 1 d PDU B 2
H14M H 0.9399 0.0605 0.5942 0.148 Uiso 0.534(4) 1 calc PR B 2
H14N H 0.8377 0.0551 0.5626 0.148 Uiso 0.534(4) 1 calc PR B 2
H14O H 0.8861 0.0623 0.4918 0.148 Uiso 0.534(4) 1 calc PR B 2
C14D C 0.8470(13) 0.0248(3) 0.4563(12) 0.105(8) Uiso 0.534(4) 1 d PDU B 2
H14P H 0.7914 0.0242 0.4715 0.157 Uiso 0.534(4) 1 calc PR B 2
H14Q H 0.8652 0.0117 0.4456 0.157 Uiso 0.534(4) 1 calc PR B 2
H14R H 0.8393 0.0326 0.4028 0.157 Uiso 0.534(4) 1 calc PR B 2
P21 P 0.9194(4) 0.14608(12) 0.1407(4) 0.107(4) Uani 0.450(4) 1 d PDU C 1
P22 P 0.8228(4) 0.13401(10) 0.2609(4) 0.085(2) Uani 0.450(4) 1 d PDU C 1
P23 P 0.9660(4) 0.13682(10) 0.3308(4) 0.075(2) Uani 0.450(4) 1 d PDU C 1
P24 P 0.8810(4) 0.10783(10) 0.2177(4) 0.078(2) Uani 0.450(4) 1 d PDU C 1
N21 N 0.9671(9) 0.11234(17) 0.3078(9) 0.079(6) Uiso 0.450(4) 1 d PDU C 1
C210 C 1.0334(13) 0.0987(3) 0.3580(13) 0.122(12) Uiso 0.450(4) 1 d PDU C 1
C211 C 0.985(2) 0.0829(4) 0.393(3) 0.21(2) Uiso 0.450(4) 1 d PDU C 1
H21G H 0.9445 0.0762 0.3435 0.318 Uiso 0.450(4) 1 calc PR C 1
H21H H 0.9526 0.0888 0.4309 0.318 Uiso 0.450(4) 1 calc PR C 1
H21I H 1.0280 0.0736 0.4280 0.318 Uiso 0.450(4) 1 calc PR C 1
C212 C 1.082(2) 0.0885(6) 0.301(2) 0.23(2) Uiso 0.450(4) 1 d PDU C 1
H21J H 1.0404 0.0814 0.2534 0.344 Uiso 0.450(4) 1 calc PR C 1
H21K H 1.1253 0.0795 0.3372 0.344 Uiso 0.450(4) 1 calc PR C 1
H21L H 1.1128 0.0982 0.2745 0.344 Uiso 0.450(4) 1 calc PR C 1
C213 C 1.0957(17) 0.1100(5) 0.4320(17) 0.137(12) Uiso 0.450(4) 1 d PDU C 1
H21M H 1.0638 0.1149 0.4724 0.206 Uiso 0.450(4) 1 calc PR C 1
H21N H 1.1202 0.1209 0.4070 0.206 Uiso 0.450(4) 1 calc PR C 1
H21O H 1.1434 0.1015 0.4644 0.206 Uiso 0.450(4) 1 calc PR C 1
N22 N 0.8253(9) 0.1480(2) 0.1741(10) 0.084(8) Uiso 0.450(4) 1 d PDU C 1
C220 C 0.7526(10) 0.1617(2) 0.1415(11) 0.068(8) Uiso 0.450(4) 1 d PDU C 1
C221 C 0.7830(17) 0.1812(3) 0.1830(18) 0.098(9) Uiso 0.450(4) 1 d PDU C 1
H22G H 0.8396 0.1845 0.1733 0.147 Uiso 0.450(4) 1 calc PR C 1
H22H H 0.7896 0.1807 0.2468 0.147 Uiso 0.450(4) 1 calc PR C 1
H22I H 0.7396 0.1912 0.1559 0.147 Uiso 0.450(4) 1 calc PR C 1
C222 C 0.6722(18) 0.1558(6) 0.169(3) 0.31(3) Uiso 0.450(4) 1 d PDU C 1
H22J H 0.6472 0.1440 0.1380 0.471 Uiso 0.450(4) 1 calc PR C 1
H22K H 0.6284 0.1662 0.1545 0.471 Uiso 0.450(4) 1 calc PR C 1
H22L H 0.6890 0.1535 0.2333 0.471 Uiso 0.450(4) 1 calc PR C 1
C223 C 0.729(2) 0.1631(5) 0.0413(12) 0.165(15) Uiso 0.450(4) 1 d PDU C 1
H22M H 0.7793 0.1679 0.0236 0.247 Uiso 0.450(4) 1 calc PR C 1
H22N H 0.6794 0.1721 0.0202 0.247 Uiso 0.450(4) 1 calc PR C 1
H22O H 0.7116 0.1503 0.0154 0.247 Uiso 0.450(4) 1 calc PR C 1
N23 N 0.9924(9) 0.1474(2) 0.2444(8) 0.070(12) Uiso 0.450(4) 1 d PDU C 1
C230 C 1.0677(11) 0.1606(3) 0.2583(12) 0.100(17) Uiso 0.450(4) 1 d PDU C 1
C231 C 1.1194(14) 0.1557(3) 0.1924(13) 0.079(7) Uiso 0.450(4) 1 d PDU C 1
H23G H 1.1482 0.1431 0.2074 0.118 Uiso 0.450(4) 1 calc PR C 1
H23H H 1.1640 0.1657 0.1953 0.118 Uiso 0.450(4) 1 calc PR C 1
H23I H 1.0792 0.1552 0.1323 0.118 Uiso 0.450(4) 1 calc PR C 1
C232 C 1.0381(17) 0.1815(3) 0.2447(19) 0.110(9) Uiso 0.450(4) 1 d PDU C 1
H23J H 0.9976 0.1831 0.1853 0.165 Uiso 0.450(4) 1 calc PR C 1
H23K H 1.0894 0.1899 0.2510 0.165 Uiso 0.450(4) 1 calc PR C 1
H23L H 1.0084 0.1851 0.2891 0.165 Uiso 0.450(4) 1 calc PR C 1
C233 C 1.1278(15) 0.1582(4) 0.3519(12) 0.112(10) Uiso 0.450(4) 1 d PDU C 1
H23M H 1.1455 0.1446 0.3619 0.167 Uiso 0.450(4) 1 calc PR C 1
H23N H 1.0965 0.1621 0.3945 0.167 Uiso 0.450(4) 1 calc PR C 1
H23O H 1.1800 0.1663 0.3595 0.167 Uiso 0.450(4) 1 calc PR C 1
N24 N 0.9031(11) 0.12020(18) 0.1299(8) 0.077(8) Uiso 0.450(4) 1 d PDU C 1
C240 C 0.9035(11) 0.1106(2) 0.0472(9) 0.062(7) Uiso 0.450(4) 1 d PDU C 1
C241 C 0.9930(13) 0.1137(5) 0.0289(18) 0.129(11) Uiso 0.450(4) 1 d PDU C 1
H24A H 1.0401 0.1091 0.0799 0.194 Uiso 0.450(4) 1 calc PR C 1
H24B H 1.0013 0.1275 0.0191 0.194 Uiso 0.450(4) 1 calc PR C 1
H24C H 0.9945 0.1063 -0.0239 0.194 Uiso 0.450(4) 1 calc PR C 1
C242 C 0.891(2) 0.0887(3) 0.054(2) 0.150(13) Uiso 0.450(4) 1 d PDU C 1
H24D H 0.9330 0.0838 0.1078 0.224 Uiso 0.450(4) 1 calc PR C 1
H24E H 0.9004 0.0823 0.0021 0.224 Uiso 0.450(4) 1 calc PR C 1
H24F H 0.8309 0.0861 0.0566 0.224 Uiso 0.450(4) 1 calc PR C 1
C243 C 0.8356(14) 0.1172(4) -0.0370(12) 0.091(8) Uiso 0.450(4) 1 d PDU C 1
H24G H 0.8424 0.1312 -0.0454 0.137 Uiso 0.450(4) 1 calc PR C 1
H24H H 0.7765 0.1147 -0.0320 0.137 Uiso 0.450(4) 1 calc PR C 1
H24I H 0.8441 0.1102 -0.0879 0.137 Uiso 0.450(4) 1 calc PR C 1
P21' P 1.0150(4) 0.12372(7) 0.2147(3) 0.083(2) Uani 0.550(4) 1 d PD C 2
P22' P 0.8801(4) 0.11908(9) 0.3013(4) 0.091(2) Uani 0.550(4) 1 d PDU C 2
P23' P 0.9013(4) 0.15074(8) 0.2781(3) 0.0793(19) Uani 0.550(4) 1 d PDU C 2
P24' P 0.8221(4) 0.12287(8) 0.1584(4) 0.096(2) Uani 0.550(4) 1 d PDU C 2
N21' N 0.8140(7) 0.14696(15) 0.1836(7) 0.062(5) Uiso 0.550(4) 1 d PDU C 2
C21A C 0.7577(9) 0.1618(2) 0.1280(9) 0.084(8) Uiso 0.550(4) 1 d PDU C 2
C21B C 0.7515(12) 0.1786(2) 0.1874(12) 0.070(5) Uiso 0.550(4) 1 d PDU C 2
H21P H 0.8103 0.1839 0.2145 0.105 Uiso 0.550(4) 1 calc PR C 2
H21Q H 0.7262 0.1742 0.2339 0.105 Uiso 0.550(4) 1 calc PR C 2
H21R H 0.7140 0.1887 0.1523 0.105 Uiso 0.550(4) 1 calc PR C 2
C21C C 0.6661(10) 0.1535(3) 0.0890(13) 0.092(7) Uiso 0.550(4) 1 d PDU C 2
H21S H 0.6692 0.1423 0.0519 0.139 Uiso 0.550(4) 1 calc PR C 2
H21T H 0.6281 0.1635 0.0529 0.139 Uiso 0.550(4) 1 calc PR C 2
H21U H 0.6420 0.1495 0.1370 0.139 Uiso 0.550(4) 1 calc PR C 2
C21D C 0.7901(15) 0.1689(3) 0.0510(12) 0.114(8) Uiso 0.550(4) 1 d PDU C 2
H21V H 0.7964 0.1578 0.0143 0.171 Uiso 0.550(4) 1 calc PR C 2
H21W H 0.8471 0.1753 0.0741 0.171 Uiso 0.550(4) 1 calc PR C 2
H21$ H 0.7477 0.1780 0.0150 0.171 Uiso 0.550(4) 1 calc PR C 2
N22' N 0.9764(8) 0.1115(2) 0.2905(9) 0.098(6) Uiso 0.550(4) 1 d PDU C 2
C22A C 1.0265(10) 0.0954(2) 0.3432(10) 0.108(9) Uiso 0.550(4) 1 d PDU C 2
C22B C 0.9786(14) 0.0764(3) 0.3198(15) 0.110(8) Uiso 0.550(4) 1 d PDU C 2
H22P H 0.9223 0.0771 0.3337 0.166 Uiso 0.550(4) 1 calc PR C 2
H22Q H 1.0142 0.0660 0.3542 0.166 Uiso 0.550(4) 1 calc PR C 2
H22R H 0.9680 0.0739 0.2565 0.166 Uiso 0.550(4) 1 calc PR C 2
C22C C 1.1151(11) 0.0948(3) 0.3218(15) 0.109(8) Uiso 0.550(4) 1 d PDU C 2
H22S H 1.1437 0.1074 0.3340 0.163 Uiso 0.550(4) 1 calc PR C 2
H22T H 1.1052 0.0915 0.2591 0.163 Uiso 0.550(4) 1 calc PR C 2
H22U H 1.1527 0.0849 0.3585 0.163 Uiso 0.550(4) 1 calc PR C 2
C22D C 1.0461(15) 0.0995(3) 0.4423(10) 0.102(7) Uiso 0.550(4) 1 d PDU C 2
H22V H 1.0771 0.1119 0.4561 0.154 Uiso 0.550(4) 1 calc PR C 2
H22W H 1.0828 0.0891 0.4760 0.154 Uiso 0.550(4) 1 calc PR C 2
H22$ H 0.9909 0.1002 0.4583 0.154 Uiso 0.550(4) 1 calc PR C 2
N23' N 0.9913(8) 0.14679(17) 0.2434(10) 0.072(10) Uiso 0.550(4) 1 d PDU C 2
C23A C 1.0626(9) 0.1609(2) 0.2562(11) 0.072(10) Uiso 0.550(4) 1 d PDU C 2
C23B C 1.063(2) 0.1686(5) 0.1656(14) 0.194(15) Uiso 0.550(4) 1 d PDU C 2
H23P H 1.0844 0.1584 0.1331 0.291 Uiso 0.550(4) 1 calc PR C 2
H23Q H 1.1024 0.1798 0.1732 0.291 Uiso 0.550(4) 1 calc PR C 2
H23R H 1.0038 0.1724 0.1322 0.291 Uiso 0.550(4) 1 calc PR C 2
C23C C 1.0500(18) 0.1776(3) 0.3131(16) 0.135(10) Uiso 0.550(4) 1 d PDU C 2
H23S H 1.0055 0.1865 0.2775 0.203 Uiso 0.550(4) 1 calc PR C 2
H23T H 1.1057 0.1846 0.3357 0.203 Uiso 0.550(4) 1 calc PR C 2
H23U H 1.0307 0.1727 0.3628 0.203 Uiso 0.550(4) 1 calc PR C 2
C23D C 1.1518(14) 0.1522(5) 0.304(3) 0.27(2) Uiso 0.550(4) 1 d PDU C 2
H23V H 1.1569 0.1393 0.2797 0.411 Uiso 0.550(4) 1 calc PR C 2
H23W H 1.1574 0.1511 0.3672 0.411 Uiso 0.550(4) 1 calc PR C 2
H23$ H 1.1985 0.1606 0.2951 0.411 Uiso 0.550(4) 1 calc PR C 2
N24' N 0.9162(8) 0.1192(2) 0.1283(8) 0.091(8) Uiso 0.550(4) 1 d PDU C 2
C24A C 0.9139(12) 0.1073(3) 0.0505(10) 0.112(10) Uiso 0.550(4) 1 d PDU C 2
C24B C 0.9547(19) 0.1179(4) -0.0130(17) 0.180(14) Uiso 0.550(4) 1 d PDU C 2
H24J H 1.0163 0.1209 0.0173 0.270 Uiso 0.550(4) 1 calc PR C 2
H24K H 0.9225 0.1299 -0.0326 0.270 Uiso 0.550(4) 1 calc PR C 2
H24L H 0.9517 0.1096 -0.0645 0.270 Uiso 0.550(4) 1 calc PR C 2
C24C C 0.9628(19) 0.0879(3) 0.0715(19) 0.160(12) Uiso 0.550(4) 1 d PDU C 2
H24M H 1.0225 0.0903 0.1093 0.240 Uiso 0.550(4) 1 calc PR C 2
H24N H 0.9653 0.0818 0.0162 0.240 Uiso 0.550(4) 1 calc PR C 2
H24O H 0.9318 0.0794 0.1023 0.240 Uiso 0.550(4) 1 calc PR C 2
C24D C 0.8202(13) 0.1021(4) 0.0008(17) 0.157(11) Uiso 0.550(4) 1 d PDU C 2
H24P H 0.7919 0.0958 0.0413 0.236 Uiso 0.550(4) 1 calc PR C 2
H24Q H 0.8201 0.0933 -0.0479 0.236 Uiso 0.550(4) 1 calc PR C 2
H24R H 0.7880 0.1140 -0.0231 0.236 Uiso 0.550(4) 1 calc PR C 2
P31 P 0.8746(3) 0.16318(8) 0.6680(3) 0.0527(16) Uani 0.481(4) 1 d PDU D 1
P32 P 1.0046(4) 0.16731(9) 0.5796(4) 0.078(2) Uani 0.481(4) 1 d PDU D 1
P33 P 0.9794(3) 0.13571(8) 0.5973(4) 0.0637(18) Uani 0.481(4) 1 d PDU D 1
P34 P 1.0671(3) 0.16222(9) 0.7252(4) 0.0691(19) Uani 0.481(4) 1 d PDU D 1
N31 N 1.0678(8) 0.13852(17) 0.6917(8) 0.078(6) Uiso 0.481(4) 1 d PDU D 1
C310 C 1.1251(11) 0.1235(2) 0.7453(11) 0.088(9) Uiso 0.481(4) 1 d PDU D 1
C311 C 1.104(2) 0.1202(5) 0.8323(14) 0.150(13) Uiso 0.481(4) 1 d PDU D 1
H31G H 1.0432 0.1157 0.8204 0.225 Uiso 0.481(4) 1 calc PR D 1
H31H H 1.1113 0.1323 0.8658 0.225 Uiso 0.481(4) 1 calc PR D 1
H31I H 1.1438 0.1104 0.8669 0.225 Uiso 0.481(4) 1 calc PR D 1
C312 C 1.2182(12) 0.1309(4) 0.7613(17) 0.119(10) Uiso 0.481(4) 1 d PDU D 1
H31J H 1.2251 0.1431 0.7939 0.179 Uiso 0.481(4) 1 calc PR D 1
H31K H 1.2304 0.1329 0.7044 0.179 Uiso 0.481(4) 1 calc PR D 1
H31L H 1.2595 0.1213 0.7960 0.179 Uiso 0.481(4) 1 calc PR D 1
C313 C 1.1084(17) 0.1047(3) 0.6949(16) 0.093(9) Uiso 0.481(4) 1 d PDU D 1
H31M H 1.0470 0.1008 0.6856 0.139 Uiso 0.481(4) 1 calc PR D 1
H31N H 1.1472 0.0946 0.7290 0.139 Uiso 0.481(4) 1 calc PR D 1
H31O H 1.1200 0.1063 0.6375 0.139 Uiso 0.481(4) 1 calc PR D 1
N32 N 0.9108(8) 0.17589(17) 0.5930(8) 0.061(4) Uiso 0.481(4) 1 d PDU D 1
C320 C 0.8698(9) 0.19359(19) 0.5437(9) 0.063(6) Uiso 0.481(4) 1 d PDU D 1
C321 C 0.8539(15) 0.1918(4) 0.4443(10) 0.096(8) Uiso 0.481(4) 1 d PDU D 1
H32G H 0.9099 0.1896 0.4313 0.144 Uiso 0.481(4) 1 calc PR D 1
H32H H 0.8273 0.2038 0.4155 0.144 Uiso 0.481(4) 1 calc PR D 1
H32I H 0.8143 0.1809 0.4220 0.144 Uiso 0.481(4) 1 calc PR D 1
C322 C 0.9327(13) 0.2109(3) 0.5711(15) 0.086(7) Uiso 0.481(4) 1 d PDU D 1
H32J H 0.9484 0.2125 0.6355 0.129 Uiso 0.481(4) 1 calc PR D 1
H32K H 0.9038 0.2226 0.5422 0.129 Uiso 0.481(4) 1 calc PR D 1
H32L H 0.9859 0.2085 0.5530 0.129 Uiso 0.481(4) 1 calc PR D 1
C323 C 0.7860(11) 0.1984(3) 0.5662(15) 0.084(7) Uiso 0.481(4) 1 d PDU D 1
H32M H 0.7979 0.1994 0.6307 0.126 Uiso 0.481(4) 1 calc PR D 1
H32N H 0.7425 0.1882 0.5436 0.126 Uiso 0.481(4) 1 calc PR D 1
H32O H 0.7631 0.2108 0.5390 0.126 Uiso 0.481(4) 1 calc PR D 1
N33 N 0.8868(8) 0.13975(18) 0.6293(10) 0.063(8) Uiso 0.481(4) 1 d PDU D 1
C330 C 0.8078(9) 0.1270(2) 0.6038(10) 0.089(8) Uiso 0.481(4) 1 d PDU D 1
C331 C 0.8313(16) 0.1071(3) 0.5763(17) 0.110(9) Uiso 0.481(4) 1 d PDU D 1
H33G H 0.8805 0.1018 0.6230 0.165 Uiso 0.481(4) 1 calc PR D 1
H33H H 0.8482 0.1082 0.5213 0.165 Uiso 0.481(4) 1 calc PR D 1
H33I H 0.7805 0.0985 0.5669 0.165 Uiso 0.481(4) 1 calc PR D 1
C332 C 0.7750(14) 0.1237(3) 0.6861(12) 0.095(7) Uiso 0.481(4) 1 d PDU D 1
H33J H 0.7633 0.1362 0.7099 0.143 Uiso 0.481(4) 1 calc PR D 1
H33K H 0.8200 0.1167 0.7313 0.143 Uiso 0.481(4) 1 calc PR D 1
H33L H 0.7209 0.1160 0.6693 0.143 Uiso 0.481(4) 1 calc PR D 1
C333 C 0.7325(11) 0.1352(3) 0.5303(11) 0.077(6) Uiso 0.481(4) 1 d PDU D 1
H33M H 0.7127 0.1474 0.5498 0.116 Uiso 0.481(4) 1 calc PR D 1
H33N H 0.6839 0.1259 0.5158 0.116 Uiso 0.481(4) 1 calc PR D 1
H33O H 0.7524 0.1375 0.4777 0.116 Uiso 0.481(4) 1 calc PR D 1
N34 N 0.9713(7) 0.1642(2) 0.7551(7) 0.055(6) Uiso 0.481(4) 1 d PDU D 1
C340 C 0.9739(11) 0.1741(2) 0.8385(9) 0.080(10) Uiso 0.481(4) 1 d PDU D 1
C341 C 1.0342(12) 0.1632(3) 0.9162(11) 0.070(6) Uiso 0.481(4) 1 d PDU D 1
H34A H 1.0140 0.1498 0.9162 0.104 Uiso 0.481(4) 1 calc PR D 1
H34B H 1.0334 0.1696 0.9717 0.104 Uiso 0.481(4) 1 calc PR D 1
H34C H 1.0942 0.1633 0.9109 0.104 Uiso 0.481(4) 1 calc PR D 1
C342 C 1.0101(16) 0.1942(3) 0.8379(15) 0.097(8) Uiso 0.481(4) 1 d PDU D 1
H34D H 0.9722 0.2015 0.7884 0.146 Uiso 0.481(4) 1 calc PR D 1
H34E H 1.0695 0.1935 0.8313 0.146 Uiso 0.481(4) 1 calc PR D 1
H34F H 1.0120 0.2007 0.8938 0.146 Uiso 0.481(4) 1 calc PR D 1
C343 C 0.8832(12) 0.1752(4) 0.8508(18) 0.128(11) Uiso 0.481(4) 1 d PDU D 1
H34G H 0.8598 0.1621 0.8518 0.192 Uiso 0.481(4) 1 calc PR D 1
H34H H 0.8445 0.1825 0.8017 0.192 Uiso 0.481(4) 1 calc PR D 1
H34I H 0.8864 0.1818 0.9068 0.192 Uiso 0.481(4) 1 calc PR D 1
P31' P 0.9591(4) 0.14201(8) 0.7398(3) 0.0722(18) Uani 0.519(4) 1 d PDU D 2
P32' P 1.0557(4) 0.15081(10) 0.6202(4) 0.100(2) Uani 0.519(4) 1 d PDU D 2
P33' P 0.9118(4) 0.15033(10) 0.5500(4) 0.091(2) Uani 0.519(4) 1 d PDU D 2
P34' P 1.0027(4) 0.17811(9) 0.6654(4) 0.086(2) Uani 0.519(4) 1 d PDU D 2
N31' N 0.9197(7) 0.17495(15) 0.5674(7) 0.057(4) Uiso 0.519(4) 1 d PDU D 2
C31A C 0.8499(9) 0.1892(2) 0.5252(9) 0.070(6) Uiso 0.519(4) 1 d PDU D 2
C31B C 0.8061(16) 0.1829(4) 0.4312(11) 0.120(9) Uiso 0.519(4) 1 d PDU D 2
H31P H 0.7818 0.1699 0.4312 0.179 Uiso 0.519(4) 1 calc PR D 2
H31Q H 0.8494 0.1829 0.3976 0.179 Uiso 0.519(4) 1 calc PR D 2
H31R H 0.7588 0.1920 0.4037 0.179 Uiso 0.519(4) 1 calc PR D 2
C31C C 0.8895(16) 0.2093(2) 0.5286(17) 0.122(9) Uiso 0.519(4) 1 d PDU D 2
H31S H 0.9130 0.2133 0.5904 0.183 Uiso 0.519(4) 1 calc PR D 2
H31T H 0.8441 0.2184 0.4973 0.183 Uiso 0.519(4) 1 calc PR D 2
H31U H 0.9370 0.2090 0.5002 0.183 Uiso 0.519(4) 1 calc PR D 2
C31D C 0.7781(15) 0.1901(4) 0.5714(18) 0.140(11) Uiso 0.519(4) 1 d PDU D 2
H31V H 0.7546 0.1771 0.5748 0.210 Uiso 0.519(4) 1 calc PR D 2
H31W H 0.7308 0.1986 0.5379 0.210 Uiso 0.519(4) 1 calc PR D 2
H31$ H 0.8024 0.1953 0.6313 0.210 Uiso 0.519(4) 1 calc PR D 2
N32' N 1.0504(8) 0.1374(2) 0.7078(9) 0.096(6) Uiso 0.519(4) 1 d PDU D 2
C32A C 1.1108(11) 0.1215(2) 0.7483(12) 0.116(11) Uiso 0.519(4) 1 d PDU D 2
C32B C 1.0708(17) 0.1116(4) 0.8129(16) 0.134(10) Uiso 0.519(4) 1 d PDU D 2
H32P H 1.0626 0.1210 0.8565 0.201 Uiso 0.519(4) 1 calc PR D 2
H32Q H 1.1099 0.1012 0.8433 0.201 Uiso 0.519(4) 1 calc PR D 2
H32R H 1.0138 0.1060 0.7807 0.201 Uiso 0.519(4) 1 calc PR D 2
C32C C 1.1971(13) 0.1305(4) 0.8014(16) 0.126(10) Uiso 0.519(4) 1 d PDU D 2
H32S H 1.1857 0.1403 0.8417 0.188 Uiso 0.519(4) 1 calc PR D 2
H32T H 1.2262 0.1365 0.7609 0.188 Uiso 0.519(4) 1 calc PR D 2
H32U H 1.2352 0.1204 0.8358 0.188 Uiso 0.519(4) 1 calc PR D 2
C32D C 1.126(2) 0.1078(4) 0.680(2) 0.177(16) Uiso 0.519(4) 1 d PDU D 2
H32V H 1.0698 0.1021 0.6463 0.265 Uiso 0.519(4) 1 calc PR D 2
H32W H 1.1660 0.0975 0.7094 0.265 Uiso 0.519(4) 1 calc PR D 2
H32$ H 1.1517 0.1148 0.6394 0.265 Uiso 0.519(4) 1 calc PR D 2
N33' N 0.8829(8) 0.1402(2) 0.6371(7) 0.075(8) Uiso 0.519(4) 1 d PDU D 2
C33A C 0.8142(11) 0.1252(3) 0.6274(11) 0.094(8) Uiso 0.519(4) 1 d PDU D 2
C33B C 0.853(2) 0.1061(3) 0.668(2) 0.204(17) Uiso 0.519(4) 1 d PDU D 2
H33P H 0.8963 0.1016 0.6383 0.306 Uiso 0.519(4) 1 calc PR D 2
H33Q H 0.8066 0.0965 0.6604 0.306 Uiso 0.519(4) 1 calc PR D 2
H33R H 0.8825 0.1080 0.7311 0.306 Uiso 0.519(4) 1 calc PR D 2
C33C C 0.7421(19) 0.1321(6) 0.666(2) 0.23(2) Uiso 0.519(4) 1 d PDU D 2
H33S H 0.7298 0.1458 0.6524 0.352 Uiso 0.519(4) 1 calc PR D 2
H33T H 0.7613 0.1303 0.7309 0.352 Uiso 0.519(4) 1 calc PR D 2
H33U H 0.6888 0.1244 0.6412 0.352 Uiso 0.519(4) 1 calc PR D 2
C33D C 0.7726(19) 0.1210(5) 0.5301(13) 0.159(12) Uiso 0.519(4) 1 d PDU D 2
H33V H 0.7454 0.1328 0.4999 0.239 Uiso 0.519(4) 1 calc PR D 2
H33W H 0.7278 0.1109 0.5239 0.239 Uiso 0.519(4) 1 calc PR D 2
H33$ H 0.8179 0.1164 0.5034 0.239 Uiso 0.519(4) 1 calc PR D 2
N34' N 0.9676(10) 0.16733(15) 0.7457(7) 0.062(6) Uiso 0.519(4) 1 d PDU D 2
C34A C 0.9648(10) 0.1766(2) 0.8293(9) 0.076(9) Uiso 0.519(4) 1 d PDU D 2
C34B C 1.0510(11) 0.1747(3) 0.9016(11) 0.088(6) Uiso 0.519(4) 1 d PDU D 2
H34J H 1.0678 0.1610 0.9093 0.132 Uiso 0.519(4) 1 calc PR D 2
H34K H 1.0441 0.1798 0.9573 0.132 Uiso 0.519(4) 1 calc PR D 2
H34L H 1.0967 0.1820 0.8849 0.132 Uiso 0.519(4) 1 calc PR D 2
C34C C 0.9371(12) 0.1978(2) 0.8151(11) 0.065(5) Uiso 0.519(4) 1 d PDU D 2
H34M H 0.8812 0.1987 0.7686 0.097 Uiso 0.519(4) 1 calc PR D 2
H34N H 0.9821 0.2051 0.7973 0.097 Uiso 0.519(4) 1 calc PR D 2
H34O H 0.9302 0.2031 0.8703 0.097 Uiso 0.519(4) 1 calc PR D 2
C34D C 0.8973(13) 0.1656(3) 0.8644(14) 0.100(8) Uiso 0.519(4) 1 d PDU D 2
H34P H 0.8392 0.1666 0.8214 0.150 Uiso 0.519(4) 1 calc PR D 2
H34Q H 0.8954 0.1713 0.9209 0.150 Uiso 0.519(4) 1 calc PR D 2
H34R H 0.9143 0.1519 0.8732 0.150 Uiso 0.519(4) 1 calc PR D 2
P41 P 0.4505(2) 0.07313(5) 0.1352(2) 0.0539(10) Uani 0.731(4) 1 d PDU E 1
P42 P 0.3462(2) 0.06596(6) 0.2507(3) 0.0733(13) Uani 0.731(4) 1 d PDU E 1
P43 P 0.4896(2) 0.06243(6) 0.3225(2) 0.0588(11) Uani 0.731(4) 1 d PDU E 1
P44 P 0.3833(2) 0.03783(6) 0.1981(2) 0.0609(12) Uani 0.731(4) 1 d PDU E 1
N41 N 0.4680(6) 0.03836(12) 0.2959(6) 0.061(3) Uiso 0.731(4) 1 d PDU E 1
C410 C 0.5257(7) 0.02134(15) 0.3275(7) 0.070(4) Uiso 0.731(4) 1 d PDU E 1
C411 C 0.4700(8) 0.00277(17) 0.3103(9) 0.065(4) Uiso 0.731(4) 1 d PDU E 1
H41G H 0.4427 0.0013 0.2465 0.097 Uiso 0.731(4) 1 calc PR E 1
H41H H 0.4242 0.0036 0.3407 0.097 Uiso 0.731(4) 1 calc PR E 1
H41I H 0.5077 -0.0084 0.3327 0.097 Uiso 0.731(4) 1 calc PR E 1
C412 C 0.5638(9) 0.0240(2) 0.4256(7) 0.075(4) Uiso 0.731(4) 1 d PDU E 1
H41J H 0.5161 0.0253 0.4533 0.112 Uiso 0.731(4) 1 calc PR E 1
H41K H 0.6002 0.0357 0.4369 0.112 Uiso 0.731(4) 1 calc PR E 1
H41L H 0.6000 0.0127 0.4505 0.112 Uiso 0.731(4) 1 calc PR E 1
C413 C 0.5969(10) 0.0193(3) 0.2813(11) 0.110(6) Uiso 0.731(4) 1 d PDU E 1
H41M H 0.5699 0.0166 0.2182 0.165 Uiso 0.731(4) 1 calc PR E 1
H41N H 0.6359 0.0085 0.3079 0.165 Uiso 0.731(4) 1 calc PR E 1
H41O H 0.6309 0.0313 0.2878 0.165 Uiso 0.731(4) 1 calc PR E 1
N42 N 0.3626(6) 0.08059(14) 0.1709(6) 0.071(3) Uiso 0.731(4) 1 d PDU E 1
C420 C 0.3021(7) 0.09608(17) 0.1258(8) 0.072(4) Uiso 0.731(4) 1 d PDU E 1
C421 C 0.2927(12) 0.1111(2) 0.1925(11) 0.107(6) Uiso 0.731(4) 1 d PDU E 1
H42G H 0.3490 0.1177 0.2170 0.161 Uiso 0.731(4) 1 calc PR E 1
H42H H 0.2752 0.1047 0.2404 0.161 Uiso 0.731(4) 1 calc PR E 1
H42I H 0.2479 0.1205 0.1633 0.161 Uiso 0.731(4) 1 calc PR E 1
C422 C 0.3390(12) 0.1061(3) 0.0571(11) 0.108(6) Uiso 0.731(4) 1 d PDU E 1
H42J H 0.3959 0.1120 0.0869 0.161 Uiso 0.731(4) 1 calc PR E 1
H42K H 0.2981 0.1161 0.0264 0.161 Uiso 0.731(4) 1 calc PR E 1
H42L H 0.3467 0.0965 0.0139 0.161 Uiso 0.731(4) 1 calc PR E 1
C423 C 0.2150(10) 0.0872(3) 0.0784(14) 0.132(8) Uiso 0.731(4) 1 d PDU E 1
H42M H 0.1912 0.0804 0.1213 0.198 Uiso 0.731(4) 1 calc PR E 1
H42N H 0.2229 0.0779 0.0340 0.198 Uiso 0.731(4) 1 calc PR E 1
H42O H 0.1740 0.0974 0.0491 0.198 Uiso 0.731(4) 1 calc PR E 1
N43 N 0.5258(5) 0.07162(15) 0.2397(6) 0.058(4) Uiso 0.731(4) 1 d PDU E 1
C430 C 0.6038(7) 0.08481(18) 0.2572(8) 0.077(6) Uiso 0.731(4) 1 d PDU E 1
C431 C 0.5781(12) 0.1046(2) 0.2835(12) 0.116(6) Uiso 0.731(4) 1 d PDU E 1
H43G H 0.5579 0.1034 0.3366 0.174 Uiso 0.731(4) 1 calc PR E 1
H43H H 0.5307 0.1099 0.2350 0.174 Uiso 0.731(4) 1 calc PR E 1
H43I H 0.6290 0.1133 0.2959 0.174 Uiso 0.731(4) 1 calc PR E 1
C432 C 0.6763(11) 0.0763(3) 0.3321(11) 0.127(7) Uiso 0.731(4) 1 d PDU E 1
H43J H 0.6601 0.0774 0.3876 0.190 Uiso 0.731(4) 1 calc PR E 1
H43K H 0.7309 0.0835 0.3377 0.190 Uiso 0.731(4) 1 calc PR E 1
H43L H 0.6848 0.0627 0.3197 0.190 Uiso 0.731(4) 1 calc PR E 1
C433 C 0.6348(11) 0.0855(3) 0.1753(9) 0.109(6) Uiso 0.731(4) 1 d PDU E 1
H43M H 0.6600 0.0729 0.1669 0.163 Uiso 0.731(4) 1 calc PR E 1
H43N H 0.6795 0.0956 0.1819 0.163 Uiso 0.731(4) 1 calc PR E 1
H43O H 0.5850 0.0884 0.1237 0.163 Uiso 0.731(4) 1 calc PR E 1
N44 N 0.4226(7) 0.04883(14) 0.1205(6) 0.062(6) Uiso 0.731(4) 1 d PDU E 1
C440 C 0.4165(8) 0.03957(18) 0.0320(7) 0.067(5) Uiso 0.731(4) 1 d PDU E 1
C441 C 0.5013(8) 0.0422(2) 0.0074(10) 0.079(4) Uiso 0.731(4) 1 d PDU E 1
H44A H 0.5128 0.0560 0.0027 0.119 Uiso 0.731(4) 1 calc PR E 1
H44B H 0.4962 0.0359 -0.0495 0.119 Uiso 0.731(4) 1 calc PR E 1
H44C H 0.5498 0.0363 0.0532 0.119 Uiso 0.731(4) 1 calc PR E 1
C442 C 0.4052(13) 0.01785(19) 0.0376(12) 0.117(6) Uiso 0.731(4) 1 d PDU E 1
H44D H 0.4531 0.0126 0.0858 0.175 Uiso 0.731(4) 1 calc PR E 1
H44E H 0.4062 0.0119 -0.0185 0.175 Uiso 0.731(4) 1 calc PR E 1
H44F H 0.3489 0.0151 0.0491 0.175 Uiso 0.731(4) 1 calc PR E 1
C443 C 0.3464(11) 0.0490(3) -0.0421(11) 0.128(8) Uiso 0.731(4) 1 d PDU E 1
H44G H 0.3588 0.0628 -0.0442 0.192 Uiso 0.731(4) 1 calc PR E 1
H44H H 0.2889 0.0472 -0.0316 0.192 Uiso 0.731(4) 1 calc PR E 1
H44I H 0.3459 0.0429 -0.0986 0.192 Uiso 0.731(4) 1 calc PR E 1
P41' P 0.5236(6) 0.05065(13) 0.2009(6) 0.063(3) Uani 0.269(4) 1 d PDU E 2
P42' P 0.3889(6) 0.04773(14) 0.2871(6) 0.073(3) Uani 0.269(4) 1 d PDU E 2
P43' P 0.4236(6) 0.07918(14) 0.2727(6) 0.069(3) Uani 0.269(4) 1 d PDU E 2
P44' P 0.3302(6) 0.05342(14) 0.1423(6) 0.067(3) Uani 0.269(4) 1 d PDU E 2
N41' N 0.3358(11) 0.0771(2) 0.1780(11) 0.069(8) Uiso 0.269(4) 1 d PDU E 2
C41A C 0.2772(14) 0.0921(3) 0.1260(13) 0.059(9) Uiso 0.269(4) 1 d PDU E 2
C41B C 0.2534(19) 0.1072(4) 0.1844(19) 0.052(8) Uiso 0.269(4) 1 d PDU E 2
H41P H 0.3068 0.1117 0.2282 0.079 Uiso 0.269(4) 1 calc PR E 2
H41Q H 0.2134 0.1016 0.2149 0.079 Uiso 0.269(4) 1 calc PR E 2
H41R H 0.2246 0.1181 0.1480 0.079 Uiso 0.269(4) 1 calc PR E 2
C41C C 0.317(4) 0.1014(7) 0.059(3) 0.17(3) Uiso 0.269(4) 1 d PDU E 2
H41S H 0.3721 0.1079 0.0904 0.261 Uiso 0.269(4) 1 calc PR E 2
H41T H 0.2761 0.1109 0.0237 0.261 Uiso 0.269(4) 1 calc PR E 2
H41U H 0.3295 0.0914 0.0200 0.261 Uiso 0.269(4) 1 calc PR E 2
C41D C 0.193(2) 0.0820(6) 0.073(3) 0.17(3) Uiso 0.269(4) 1 d PDU E 2
H41V H 0.1665 0.0752 0.1144 0.253 Uiso 0.269(4) 1 calc PR E 2
H41W H 0.2065 0.0726 0.0326 0.253 Uiso 0.269(4) 1 calc PR E 2
H41$ H 0.1514 0.0916 0.0396 0.253 Uiso 0.269(4) 1 calc PR E 2
N42' N 0.4842(10) 0.0387(3) 0.2781(11) 0.062(8) Uiso 0.269(4) 1 d PDU E 2
C42A C 0.5431(14) 0.0267(3) 0.3488(13) 0.076(11) Uiso 0.269(4) 1 d PDU E 2
C42B C 0.493(3) 0.0096(5) 0.370(3) 0.17(2) Uiso 0.269(4) 1 d PDU E 2
H42P H 0.4702 0.0017 0.3160 0.253 Uiso 0.269(4) 1 calc PR E 2
H42Q H 0.4439 0.0142 0.3903 0.253 Uiso 0.269(4) 1 calc PR E 2
H42R H 0.5323 0.0016 0.4158 0.253 Uiso 0.269(4) 1 calc PR E 2
C42C C 0.582(3) 0.0381(7) 0.4327(18) 0.133(19) Uiso 0.269(4) 1 d PDU E 2
H42S H 0.5356 0.0411 0.4607 0.200 Uiso 0.269(4) 1 calc PR E 2
H42T H 0.6074 0.0501 0.4185 0.200 Uiso 0.269(4) 1 calc PR E 2
H42U H 0.6276 0.0304 0.4735 0.200 Uiso 0.269(4) 1 calc PR E 2
C42D C 0.6197(17) 0.0198(5) 0.317(2) 0.065(10) Uiso 0.269(4) 1 d PDU E 2
H42V H 0.6008 0.0185 0.2525 0.098 Uiso 0.269(4) 1 calc PR E 2
H42W H 0.6401 0.0072 0.3441 0.098 Uiso 0.269(4) 1 calc PR E 2
H42$ H 0.6677 0.0292 0.3343 0.098 Uiso 0.269(4) 1 calc PR E 2
N43' N 0.5149(9) 0.0739(2) 0.2413(14) 0.052(9) Uiso 0.269(4) 1 d PDU E 2
C43A C 0.5989(11) 0.0849(3) 0.2677(13) 0.067(13) Uiso 0.269(4) 1 d PDU E 2
C43B C 0.5787(19) 0.1059(3) 0.2391(19) 0.059(9) Uiso 0.269(4) 1 d PDU E 2
H43P H 0.5461 0.1119 0.2763 0.088 Uiso 0.269(4) 1 calc PR E 2
H43Q H 0.5433 0.1062 0.1770 0.088 Uiso 0.269(4) 1 calc PR E 2
H43R H 0.6338 0.1129 0.2456 0.088 Uiso 0.269(4) 1 calc PR E 2
C43C C 0.6445(17) 0.0835(4) 0.3661(13) 0.053(8) Uiso 0.269(4) 1 d PDU E 2
H43S H 0.6008 0.0842 0.3991 0.080 Uiso 0.269(4) 1 calc PR E 2
H43T H 0.6863 0.0942 0.3840 0.080 Uiso 0.269(4) 1 calc PR E 2
H43U H 0.6760 0.0711 0.3789 0.080 Uiso 0.269(4) 1 calc PR E 2
C43D C 0.6606(18) 0.0774(5) 0.216(2) 0.088(12) Uiso 0.269(4) 1 d PDU E 2
H43V H 0.6403 0.0820 0.1550 0.132 Uiso 0.269(4) 1 calc PR E 2
H43W H 0.6609 0.0632 0.2172 0.132 Uiso 0.269(4) 1 calc PR E 2
H43$ H 0.7201 0.0823 0.2440 0.132 Uiso 0.269(4) 1 calc PR E 2
N44' N 0.4262(9) 0.0494(3) 0.1160(9) 0.052(14) Uiso 0.269(4) 1 d PDU E 2
C44A C 0.4282(13) 0.0369(3) 0.0390(12) 0.067(13) Uiso 0.269(4) 1 d PDU E 2
C44B C 0.461(2) 0.0487(5) -0.0260(17) 0.069(10) Uiso 0.269(4) 1 d PDU E 2
H44J H 0.5227 0.0524 0.0015 0.104 Uiso 0.269(4) 1 calc PR E 2
H44K H 0.4255 0.0604 -0.0425 0.104 Uiso 0.269(4) 1 calc PR E 2
H44L H 0.4575 0.0409 -0.0791 0.104 Uiso 0.269(4) 1 calc PR E 2
C44C C 0.487(2) 0.0193(4) 0.066(2) 0.096(13) Uiso 0.269(4) 1 d PDU E 2
H44M H 0.5465 0.0236 0.0979 0.144 Uiso 0.269(4) 1 calc PR E 2
H44N H 0.4890 0.0122 0.0126 0.144 Uiso 0.269(4) 1 calc PR E 2
H44O H 0.4640 0.0109 0.1039 0.144 Uiso 0.269(4) 1 calc PR E 2
C44D C 0.3346(15) 0.0300(5) -0.0037(19) 0.076(11) Uiso 0.269(4) 1 d PDU E 2
H44P H 0.2974 0.0412 -0.0279 0.114 Uiso 0.269(4) 1 calc PR E 2
H44Q H 0.3122 0.0236 0.0409 0.114 Uiso 0.269(4) 1 calc PR E 2
H44R H 0.3341 0.0209 -0.0515 0.114 Uiso 0.269(4) 1 calc PR E 2
P51 P 0.3547(2) 0.19253(6) 0.1844(2) 0.0501(11) Uani 0.698(4) 1 d PDU F 1
P52 P 0.4812(3) 0.19924(7) 0.0940(3) 0.0784(15) Uani 0.698(4) 1 d PDU F 1
P53 P 0.4393(2) 0.22752(6) 0.1405(3) 0.0651(13) Uani 0.698(4) 1 d PDU F 1
P54 P 0.5452(2) 0.19913(6) 0.2406(2) 0.0569(12) Uani 0.698(4) 1 d PDU F 1
N51 N 0.5335(6) 0.22379(12) 0.2288(6) 0.054(3) Uiso 0.698(4) 1 d PDU F 1
C510 C 0.5726(9) 0.2384(2) 0.2956(9) 0.087(9) Uiso 0.698(4) 1 d PDU F 1
C511 C 0.5347(16) 0.2390(4) 0.3731(13) 0.169(10) Uiso 0.698(4) 1 d PDU F 1
H51A H 0.4718 0.2419 0.3520 0.253 Uiso 0.698(4) 1 calc PR F 1
H51B H 0.5643 0.2491 0.4147 0.253 Uiso 0.698(4) 1 calc PR F 1
H51C H 0.5433 0.2264 0.4032 0.253 Uiso 0.698(4) 1 calc PR F 1
C512 C 0.6700(9) 0.2345(3) 0.3287(12) 0.114(7) Uiso 0.698(4) 1 d PDU F 1
H51D H 0.6953 0.2348 0.2787 0.170 Uiso 0.698(4) 1 calc PR F 1
H51E H 0.6799 0.2218 0.3573 0.170 Uiso 0.698(4) 1 calc PR F 1
H51F H 0.6981 0.2445 0.3716 0.170 Uiso 0.698(4) 1 calc PR F 1
C513 C 0.5625(17) 0.2582(3) 0.2514(17) 0.183(11) Uiso 0.698(4) 1 d PDU F 1
H51G H 0.5000 0.2613 0.2271 0.274 Uiso 0.698(4) 1 calc PR F 1
H51H H 0.5905 0.2581 0.2034 0.274 Uiso 0.698(4) 1 calc PR F 1
H51I H 0.5905 0.2681 0.2952 0.274 Uiso 0.698(4) 1 calc PR F 1
N52 N 0.3936(6) 0.18601(15) 0.0977(6) 0.071(4) Uiso 0.698(4) 1 d PDU F 1
C520 C 0.3524(9) 0.17161(19) 0.0287(9) 0.093(6) Uiso 0.698(4) 1 d PDU F 1
C521 C 0.4174(13) 0.1560(3) 0.0252(14) 0.126(7) Uiso 0.698(4) 1 d PDU F 1
H52A H 0.4703 0.1619 0.0161 0.188 Uiso 0.698(4) 1 calc PR F 1
H52B H 0.3913 0.1471 -0.0238 0.188 Uiso 0.698(4) 1 calc PR F 1
H52C H 0.4331 0.1488 0.0811 0.188 Uiso 0.698(4) 1 calc PR F 1
C522 C 0.3239(16) 0.1820(3) -0.0607(11) 0.158(9) Uiso 0.698(4) 1 d PDU F 1
H52D H 0.2815 0.1922 -0.0587 0.238 Uiso 0.698(4) 1 calc PR F 1
H52E H 0.2966 0.1727 -0.1073 0.238 Uiso 0.698(4) 1 calc PR F 1
H52F H 0.3753 0.1878 -0.0734 0.238 Uiso 0.698(4) 1 calc PR F 1
C523 C 0.2715(13) 0.1627(4) 0.0462(16) 0.123(10) Uiso 0.698(4) 1 d PDU F 1
H52G H 0.2286 0.1729 0.0460 0.184 Uiso 0.698(4) 1 calc PR F 1
H52H H 0.2882 0.1563 0.1040 0.184 Uiso 0.698(4) 1 calc PR F 1
H52I H 0.2456 0.1533 -0.0002 0.184 Uiso 0.698(4) 1 calc PR F 1
N53 N 0.3526(6) 0.21754(14) 0.1705(7) 0.061(6) Uiso 0.698(4) 1 d PDU F 1
C530 C 0.2695(8) 0.22851(19) 0.1610(9) 0.079(8) Uiso 0.698(4) 1 d PDU F 1
C531 C 0.2068(12) 0.2269(3) 0.0705(10) 0.131(7) Uiso 0.698(4) 1 d PDU F 1
H53A H 0.1954 0.2132 0.0553 0.197 Uiso 0.698(4) 1 calc PR F 1
H53B H 0.2322 0.2330 0.0273 0.197 Uiso 0.698(4) 1 calc PR F 1
H53C H 0.1516 0.2333 0.0694 0.197 Uiso 0.698(4) 1 calc PR F 1
C532 C 0.2238(16) 0.2196(4) 0.2251(15) 0.198(12) Uiso 0.698(4) 1 d PDU F 1
H53D H 0.2619 0.2207 0.2859 0.296 Uiso 0.698(4) 1 calc PR F 1
H53E H 0.2117 0.2059 0.2105 0.296 Uiso 0.698(4) 1 calc PR F 1
H53F H 0.1684 0.2264 0.2199 0.296 Uiso 0.698(4) 1 calc PR F 1
C533 C 0.2841(11) 0.24989(19) 0.1871(11) 0.086(5) Uiso 0.698(4) 1 d PDU F 1
H53G H 0.3282 0.2509 0.2448 0.129 Uiso 0.698(4) 1 calc PR F 1
H53H H 0.2288 0.2556 0.1907 0.129 Uiso 0.698(4) 1 calc PR F 1
H53I H 0.3048 0.2568 0.1425 0.129 Uiso 0.698(4) 1 calc PR F 1
N54 N 0.4538(6) 0.19074(17) 0.2674(6) 0.078(5) Uiso 0.698(4) 1 d PDU F 1
C540 C 0.4651(8) 0.17531(18) 0.3355(8) 0.068(7) Uiso 0.698(4) 1 d PDU F 1
C541 C 0.4988(15) 0.1570(3) 0.3048(15) 0.149(9) Uiso 0.698(4) 1 d PDU F 1
H54A H 0.4572 0.1526 0.2496 0.224 Uiso 0.698(4) 1 calc PR F 1
H54B H 0.5053 0.1469 0.3503 0.224 Uiso 0.698(4) 1 calc PR F 1
H54C H 0.5560 0.1595 0.2948 0.224 Uiso 0.698(4) 1 calc PR F 1
C542 C 0.5260(13) 0.1827(3) 0.4219(11) 0.139(8) Uiso 0.698(4) 1 d PDU F 1
H54D H 0.5024 0.1947 0.4389 0.208 Uiso 0.698(4) 1 calc PR F 1
H54E H 0.5842 0.1851 0.4145 0.208 Uiso 0.698(4) 1 calc PR F 1
H54F H 0.5307 0.1729 0.4683 0.208 Uiso 0.698(4) 1 calc PR F 1
C543 C 0.3754(11) 0.1707(4) 0.3465(15) 0.160(10) Uiso 0.698(4) 1 d PDU F 1
H54G H 0.3357 0.1668 0.2893 0.240 Uiso 0.698(4) 1 calc PR F 1
H54H H 0.3517 0.1823 0.3677 0.240 Uiso 0.698(4) 1 calc PR F 1
H54I H 0.3807 0.1602 0.3894 0.240 Uiso 0.698(4) 1 calc PR F 1
P51' P 0.4240(5) 0.21358(12) 0.2690(5) 0.063(3) Uani 0.302(4) 1 d PDU F 2
P52' P 0.5246(6) 0.21719(17) 0.1483(7) 0.108(4) Uani 0.302(4) 1 d PDU F 2
P53' P 0.3832(7) 0.2149(2) 0.0736(6) 0.130(6) Uani 0.302(4) 1 d PDU F 2
P54' P 0.4918(6) 0.18613(14) 0.1623(7) 0.090(4) Uani 0.302(4) 1 d PDU F 2
N51' N 0.4038(11) 0.1904(2) 0.0724(10) 0.071(7) Uiso 0.302(4) 1 d PDU F 2
C51A C 0.3431(13) 0.1770(3) 0.0116(12) 0.072(10) Uiso 0.302(4) 1 d PDU F 2
C51B C 0.3979(18) 0.1625(4) -0.0217(18) 0.068(9) Uiso 0.302(4) 1 d PDU F 2
H51J H 0.4370 0.1695 -0.0495 0.103 Uiso 0.302(4) 1 calc PR F 2
H51K H 0.3591 0.1540 -0.0653 0.103 Uiso 0.302(4) 1 calc PR F 2
H51L H 0.4329 0.1548 0.0281 0.103 Uiso 0.302(4) 1 calc PR F 2
C51C C 0.288(2) 0.1889(5) -0.0662(17) 0.096(13) Uiso 0.302(4) 1 d PDU F 2
H51M H 0.2543 0.1986 -0.0446 0.145 Uiso 0.302(4) 1 calc PR F 2
H51N H 0.2482 0.1803 -0.1084 0.145 Uiso 0.302(4) 1 calc PR F 2
H51O H 0.3272 0.1954 -0.0955 0.145 Uiso 0.302(4) 1 calc PR F 2
C51D C 0.280(2) 0.1668(5) 0.052(3) 0.090(16) Uiso 0.302(4) 1 d PDU F 2
H51P H 0.2432 0.1764 0.0712 0.134 Uiso 0.302(4) 1 calc PR F 2
H51Q H 0.3129 0.1593 0.1039 0.134 Uiso 0.302(4) 1 calc PR F 2
H51R H 0.2423 0.1581 0.0086 0.134 Uiso 0.302(4) 1 calc PR F 2
N52' N 0.5118(10) 0.2242(3) 0.2457(10) 0.073(8) Uiso 0.302(4) 1 d PDU F 2
C52A C 0.5693(12) 0.2392(3) 0.2996(12) 0.077(17) Uiso 0.302(4) 1 d PDU F 2
C52B C 0.515(2) 0.2492(4) 0.352(2) 0.098(13) Uiso 0.302(4) 1 d PDU F 2
H52J H 0.4643 0.2555 0.3106 0.148 Uiso 0.302(4) 1 calc PR F 2
H52K H 0.5512 0.2590 0.3906 0.148 Uiso 0.302(4) 1 calc PR F 2
H52L H 0.4948 0.2397 0.3875 0.148 Uiso 0.302(4) 1 calc PR F 2
C52C C 0.6482(13) 0.2297(4) 0.3630(14) 0.045(7) Uiso 0.302(4) 1 d PDU F 2
H52M H 0.6823 0.2228 0.3294 0.068 Uiso 0.302(4) 1 calc PR F 2
H52N H 0.6284 0.2204 0.4006 0.068 Uiso 0.302(4) 1 calc PR F 2
H52O H 0.6850 0.2396 0.4003 0.068 Uiso 0.302(4) 1 calc PR F 2
C52D C 0.5949(19) 0.2536(4) 0.2377(17) 0.066(9) Uiso 0.302(4) 1 d PDU F 2
H52P H 0.5417 0.2589 0.1963 0.099 Uiso 0.302(4) 1 calc PR F 2
H52Q H 0.6301 0.2470 0.2045 0.099 Uiso 0.302(4) 1 calc PR F 2
H52R H 0.6293 0.2642 0.2726 0.099 Uiso 0.302(4) 1 calc PR F 2
N53' N 0.3468(9) 0.2166(3) 0.1664(9) 0.066(14) Uiso 0.302(4) 1 d PDU F 2
C53A C 0.2653(10) 0.2274(3) 0.1630(12) 0.087(18) Uiso 0.302(4) 1 d PDU F 2
C53B C 0.1867(12) 0.2182(3) 0.0984(13) 0.040(6) Uiso 0.302(4) 1 d PDU F 2
H53J H 0.1778 0.2052 0.1188 0.060 Uiso 0.302(4) 1 calc PR F 2
H53K H 0.1967 0.2174 0.0399 0.060 Uiso 0.302(4) 1 calc PR F 2
H53L H 0.1344 0.2261 0.0946 0.060 Uiso 0.302(4) 1 calc PR F 2
C53C C 0.2527(18) 0.2287(4) 0.2549(13) 0.065(9) Uiso 0.302(4) 1 d PDU F 2
H53M H 0.2496 0.2157 0.2780 0.098 Uiso 0.302(4) 1 calc PR F 2
H53N H 0.1982 0.2357 0.2516 0.098 Uiso 0.302(4) 1 calc PR F 2
H53O H 0.3024 0.2357 0.2943 0.098 Uiso 0.302(4) 1 calc PR F 2
C53D C 0.2704(16) 0.2478(3) 0.1297(17) 0.051(7) Uiso 0.302(4) 1 d PDU F 2
H53P H 0.3209 0.2545 0.1692 0.077 Uiso 0.302(4) 1 calc PR F 2
H53Q H 0.2164 0.2548 0.1284 0.077 Uiso 0.302(4) 1 calc PR F 2
H53R H 0.2772 0.2473 0.0698 0.077 Uiso 0.302(4) 1 calc PR F 2
N54' N 0.4547(13) 0.18947(19) 0.2537(10) 0.054(8) Uiso 0.302(4) 1 d PDU F 2
C54A C 0.4589(14) 0.1765(3) 0.3294(12) 0.083(17) Uiso 0.302(4) 1 d PDU F 2
C54B C 0.4360(19) 0.1556(3) 0.3003(17) 0.057(8) Uiso 0.302(4) 1 d PDU F 2
H54J H 0.3758 0.1551 0.2613 0.086 Uiso 0.302(4) 1 calc PR F 2
H54K H 0.4409 0.1475 0.3525 0.086 Uiso 0.302(4) 1 calc PR F 2
H54L H 0.4767 0.1509 0.2684 0.086 Uiso 0.302(4) 1 calc PR F 2
C54C C 0.5478(14) 0.1766(4) 0.3994(15) 0.063(9) Uiso 0.302(4) 1 d PDU F 2
H54M H 0.5932 0.1721 0.3729 0.094 Uiso 0.302(4) 1 calc PR F 2
H54N H 0.5457 0.1679 0.4481 0.094 Uiso 0.302(4) 1 calc PR F 2
H54O H 0.5617 0.1898 0.4221 0.094 Uiso 0.302(4) 1 calc PR F 2
C54D C 0.3922(17) 0.1833(4) 0.3773(17) 0.071(10) Uiso 0.302(4) 1 d PDU F 2
H54P H 0.3336 0.1839 0.3349 0.106 Uiso 0.302(4) 1 calc PR F 2
H54Q H 0.4089 0.1962 0.4028 0.106 Uiso 0.302(4) 1 calc PR F 2
H54R H 0.3915 0.1742 0.4247 0.106 Uiso 0.302(4) 1 calc PR F 2
P61 P 0.4293(2) 0.21371(5) 0.7412(2) 0.0499(10) Uani 0.751(4) 1 d PDU G 1
P62 P 0.5320(2) 0.21841(6) 0.6231(2) 0.0624(11) Uani 0.751(4) 1 d PDU G 1
P63 P 0.5025(2) 0.24743(5) 0.6751(2) 0.0615(11) Uani 0.751(4) 1 d PDU G 1
P64 P 0.3896(2) 0.22338(6) 0.5523(2) 0.0621(11) Uani 0.751(4) 1 d PDU G 1
N61 N 0.4181(5) 0.24712(11) 0.5775(5) 0.054(3) Uiso 0.751(4) 1 d PDU G 1
C610 C 0.3622(8) 0.26419(16) 0.5425(8) 0.070(5) Uiso 0.751(4) 1 d PDU G 1
C611 C 0.3259(13) 0.2613(3) 0.4427(9) 0.127(7) Uiso 0.751(4) 1 d PDU G 1
H61A H 0.3746 0.2596 0.4167 0.190 Uiso 0.751(4) 1 calc PR G 1
H61B H 0.2914 0.2727 0.4164 0.190 Uiso 0.751(4) 1 calc PR G 1
H61C H 0.2883 0.2498 0.4309 0.190 Uiso 0.751(4) 1 calc PR G 1
C612 C 0.4184(15) 0.2824(2) 0.5605(15) 0.147(9) Uiso 0.751(4) 1 d PDU G 1
H61D H 0.4662 0.2812 0.5329 0.221 Uiso 0.751(4) 1 calc PR G 1
H61E H 0.4431 0.2842 0.6245 0.221 Uiso 0.751(4) 1 calc PR G 1
H61F H 0.3821 0.2937 0.5355 0.221 Uiso 0.751(4) 1 calc PR G 1
C613 C 0.2856(12) 0.2654(3) 0.5829(15) 0.132(8) Uiso 0.751(4) 1 d PDU G 1
H61G H 0.3083 0.2669 0.6473 0.198 Uiso 0.751(4) 1 calc PR G 1
H61H H 0.2507 0.2535 0.5694 0.198 Uiso 0.751(4) 1 calc PR G 1
H61I H 0.2486 0.2765 0.5580 0.198 Uiso 0.751(4) 1 calc PR G 1
N62 N 0.5176(6) 0.20573(14) 0.7077(6) 0.067(4) Uiso 0.751(4) 1 d PDU G 1
C620 C 0.5774(8) 0.19029(17) 0.7547(8) 0.072(6) Uiso 0.751(4) 1 d PDU G 1
C621 C 0.6642(9) 0.1982(3) 0.8099(11) 0.111(6) Uiso 0.751(4) 1 d PDU G 1
H62A H 0.6918 0.2057 0.7720 0.167 Uiso 0.751(4) 1 calc PR G 1
H62B H 0.7027 0.1875 0.8374 0.167 Uiso 0.751(4) 1 calc PR G 1
H62C H 0.6545 0.2067 0.8561 0.167 Uiso 0.751(4) 1 calc PR G 1
C622 C 0.5358(14) 0.1795(3) 0.8161(13) 0.151(9) Uiso 0.751(4) 1 d PDU G 1
H62D H 0.4803 0.1737 0.7816 0.226 Uiso 0.751(4) 1 calc PR G 1
H62E H 0.5246 0.1885 0.8597 0.226 Uiso 0.751(4) 1 calc PR G 1
H62F H 0.5757 0.1692 0.8468 0.226 Uiso 0.751(4) 1 calc PR G 1
C623 C 0.5942(10) 0.1758(2) 0.6879(10) 0.093(5) Uiso 0.751(4) 1 d PDU G 1
H62G H 0.5385 0.1699 0.6543 0.140 Uiso 0.751(4) 1 calc PR G 1
H62H H 0.6340 0.1656 0.7194 0.140 Uiso 0.751(4) 1 calc PR G 1
H62I H 0.6209 0.1825 0.6471 0.140 Uiso 0.751(4) 1 calc PR G 1
N63 N 0.4609(7) 0.23766(13) 0.7540(5) 0.063(4) Uiso 0.751(4) 1 d PDU G 1
C630 C 0.4709(8) 0.24686(17) 0.8424(7) 0.067(5) Uiso 0.751(4) 1 d PDU G 1
C631 C 0.5352(10) 0.2359(2) 0.9178(10) 0.102(6) Uiso 0.751(4) 1 d PDU G 1
H63A H 0.5158 0.2225 0.9183 0.153 Uiso 0.751(4) 1 calc PR G 1
H63B H 0.5371 0.2421 0.9744 0.153 Uiso 0.751(4) 1 calc PR G 1
H63C H 0.5938 0.2362 0.9090 0.153 Uiso 0.751(4) 1 calc PR G 1
C632 C 0.5059(10) 0.26732(18) 0.8453(10) 0.085(5) Uiso 0.751(4) 1 d PDU G 1
H63D H 0.5641 0.2671 0.8354 0.128 Uiso 0.751(4) 1 calc PR G 1
H63E H 0.5105 0.2730 0.9034 0.128 Uiso 0.751(4) 1 calc PR G 1
H63F H 0.4659 0.2751 0.7990 0.128 Uiso 0.751(4) 1 calc PR G 1
C633 C 0.3805(9) 0.2473(3) 0.8569(13) 0.128(7) Uiso 0.751(4) 1 d PDU G 1
H63G H 0.3583 0.2340 0.8563 0.192 Uiso 0.751(4) 1 calc PR G 1
H63H H 0.3405 0.2548 0.8095 0.192 Uiso 0.751(4) 1 calc PR G 1
H63I H 0.3843 0.2533 0.9142 0.192 Uiso 0.751(4) 1 calc PR G 1
N64 N 0.3532(5) 0.21486(14) 0.6367(5) 0.054(3) Uiso 0.751(4) 1 d PDU G 1
C640 C 0.2734(7) 0.20265(18) 0.6196(7) 0.069(5) Uiso 0.751(4) 1 d PDU G 1
C641 C 0.2944(14) 0.1813(2) 0.6375(15) 0.155(9) Uiso 0.751(4) 1 d PDU G 1
H64A H 0.3280 0.1766 0.5982 0.233 Uiso 0.751(4) 1 calc PR G 1
H64B H 0.2396 0.1739 0.6266 0.233 Uiso 0.751(4) 1 calc PR G 1
H64C H 0.3291 0.1796 0.6993 0.233 Uiso 0.751(4) 1 calc PR G 1
C642 C 0.2150(11) 0.2057(3) 0.5261(9) 0.125(7) Uiso 0.751(4) 1 d PDU G 1
H64D H 0.2010 0.2195 0.5166 0.187 Uiso 0.751(4) 1 calc PR G 1
H64E H 0.1606 0.1983 0.5176 0.187 Uiso 0.751(4) 1 calc PR G 1
H64F H 0.2456 0.2012 0.4838 0.187 Uiso 0.751(4) 1 calc PR G 1
C643 C 0.2227(11) 0.2080(3) 0.6844(11) 0.122(6) Uiso 0.751(4) 1 d PDU G 1
H64G H 0.2103 0.2219 0.6805 0.182 Uiso 0.751(4) 1 calc PR G 1
H64H H 0.2577 0.2048 0.7447 0.182 Uiso 0.751(4) 1 calc PR G 1
H64I H 0.1673 0.2008 0.6700 0.182 Uiso 0.751(4) 1 calc PR G 1
P61' P 0.3582(5) 0.23600(13) 0.6853(5) 0.046(3) Uani 0.249(4) 1 d PDU G 2
P62' P 0.4864(6) 0.23578(17) 0.5931(7) 0.083(4) Uani 0.249(4) 1 d PDU G 2
P63' P 0.5496(5) 0.23000(16) 0.7382(6) 0.064(4) Uani 0.249(4) 1 d PDU G 2
P64' P 0.4452(6) 0.20526(15) 0.6117(6) 0.072(4) Uani 0.249(4) 1 d PDU G 2
N61' N 0.5329(12) 0.2064(2) 0.7051(13) 0.075(12) Uiso 0.249(4) 1 d PDU G 2
C61A C 0.5828(14) 0.1891(3) 0.7480(14) 0.079(17) Uiso 0.249(4) 1 d PDU G 2
C61B C 0.6796(14) 0.1938(5) 0.767(2) 0.073(11) Uiso 0.249(4) 1 d PDU G 2
H61J H 0.6929 0.1968 0.7112 0.109 Uiso 0.249(4) 1 calc PR G 2
H61K H 0.7145 0.1827 0.7954 0.109 Uiso 0.249(4) 1 calc PR G 2
H61L H 0.6939 0.2051 0.8064 0.109 Uiso 0.249(4) 1 calc PR G 2
C61C C 0.563(2) 0.1844(5) 0.8341(17) 0.065(11) Uiso 0.249(4) 1 d PDU G 2
H61M H 0.4997 0.1817 0.8222 0.097 Uiso 0.249(4) 1 calc PR G 2
H61N H 0.5783 0.1955 0.8745 0.097 Uiso 0.249(4) 1 calc PR G 2
H61O H 0.5965 0.1731 0.8614 0.097 Uiso 0.249(4) 1 calc PR G 2
C61D C 0.559(2) 0.1718(4) 0.686(2) 0.096(15) Uiso 0.249(4) 1 d PDU G 2
H61P H 0.4958 0.1692 0.6722 0.144 Uiso 0.249(4) 1 calc PR G 2
H61Q H 0.5918 0.1604 0.7142 0.144 Uiso 0.249(4) 1 calc PR G 2
H61R H 0.5739 0.1746 0.6307 0.144 Uiso 0.249(4) 1 calc PR G 2
N62' N 0.3945(11) 0.2463(3) 0.6026(12) 0.072(9) Uiso 0.249(4) 1 d PDU G 2
C62A C 0.3485(13) 0.2620(3) 0.5443(14) 0.057(12) Uiso 0.249(4) 1 d PDU G 2
C62B C 0.294(2) 0.2547(6) 0.4545(16) 0.092(14) Uiso 0.249(4) 1 d PDU G 2
H62J H 0.3325 0.2496 0.4213 0.138 Uiso 0.249(4) 1 calc PR G 2
H62K H 0.2585 0.2653 0.4215 0.138 Uiso 0.249(4) 1 calc PR G 2
H62L H 0.2546 0.2443 0.4630 0.138 Uiso 0.249(4) 1 calc PR G 2
C62C C 0.413(2) 0.2773(4) 0.531(2) 0.070(11) Uiso 0.249(4) 1 d PDU G 2
H62M H 0.4336 0.2850 0.5853 0.105 Uiso 0.249(4) 1 calc PR G 2
H62N H 0.3837 0.2857 0.4816 0.105 Uiso 0.249(4) 1 calc PR G 2
H62O H 0.4632 0.2709 0.5186 0.105 Uiso 0.249(4) 1 calc PR G 2
C62D C 0.286(2) 0.2714(4) 0.590(2) 0.056(10) Uiso 0.249(4) 1 d PDU G 2
H62P H 0.3202 0.2773 0.6456 0.083 Uiso 0.249(4) 1 calc PR G 2
H62Q H 0.2471 0.2615 0.6025 0.083 Uiso 0.249(4) 1 calc PR G 2
H62R H 0.2512 0.2813 0.5512 0.083 Uiso 0.249(4) 1 calc PR G 2
N63' N 0.4579(9) 0.2364(3) 0.7667(9) 0.058(11) Uiso 0.249(4) 1 d PDU G 2
C63A C 0.4583(12) 0.2470(3) 0.8491(11) 0.065(12) Uiso 0.249(4) 1 d PDU G 2
C63B C 0.5474(15) 0.2438(5) 0.9153(18) 0.075(12) Uiso 0.249(4) 1 d PDU G 2
H63J H 0.5564 0.2300 0.9277 0.112 Uiso 0.249(4) 1 calc PR G 2
H63K H 0.5499 0.2507 0.9703 0.112 Uiso 0.249(4) 1 calc PR G 2
H63L H 0.5934 0.2487 0.8907 0.112 Uiso 0.249(4) 1 calc PR G 2
C63C C 0.4434(19) 0.2686(3) 0.8319(17) 0.041(7) Uiso 0.249(4) 1 d PDU G 2
H63M H 0.3862 0.2707 0.7885 0.061 Uiso 0.249(4) 1 calc PR G 2
H63N H 0.4898 0.2739 0.8088 0.061 Uiso 0.249(4) 1 calc PR G 2
H63O H 0.4446 0.2752 0.8874 0.061 Uiso 0.249(4) 1 calc PR G 2
C63D C 0.3853(12) 0.2387(3) 0.8828(13) 0.014(5) Uiso 0.249(4) 1 d PDU G 2
H63P H 0.3950 0.2248 0.8938 0.020 Uiso 0.249(4) 1 calc PR G 2
H63Q H 0.3287 0.2408 0.8384 0.020 Uiso 0.249(4) 1 calc PR G 2
H63R H 0.3851 0.2453 0.9381 0.020 Uiso 0.249(4) 1 calc PR G 2
N64' N 0.3583(9) 0.2121(2) 0.6503(13) 0.049(9) Uiso 0.249(4) 1 d PDU G 2
C64A C 0.2761(11) 0.2008(3) 0.6301(13) 0.071(15) Uiso 0.249(4) 1 d PDU G 2
C64B C 0.2878(17) 0.1826(3) 0.5794(17) 0.042(8) Uiso 0.249(4) 1 d PDU G 2
H64J H 0.3008 0.1864 0.5244 0.063 Uiso 0.249(4) 1 calc PR G 2
H64K H 0.2337 0.1750 0.5653 0.063 Uiso 0.249(4) 1 calc PR G 2
H64L H 0.3365 0.1749 0.6159 0.063 Uiso 0.249(4) 1 calc PR G 2
C64C C 0.1982(15) 0.2120(4) 0.5720(17) 0.054(9) Uiso 0.249(4) 1 d PDU G 2
H64M H 0.2100 0.2155 0.5162 0.080 Uiso 0.249(4) 1 calc PR G 2
H64N H 0.1891 0.2238 0.6030 0.080 Uiso 0.249(4) 1 calc PR G 2
H64O H 0.1454 0.2039 0.5596 0.080 Uiso 0.249(4) 1 calc PR G 2
C64D C 0.2553(17) 0.1952(4) 0.7146(14) 0.041(8) Uiso 0.249(4) 1 d PDU G 2
H64P H 0.2433 0.2069 0.7444 0.062 Uiso 0.249(4) 1 calc PR G 2
H64Q H 0.3056 0.1883 0.7536 0.062 Uiso 0.249(4) 1 calc PR G 2
H64R H 0.2037 0.1867 0.7006 0.062 Uiso 0.249(4) 1 calc PR G 2

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
P1 0.078(3) 0.052(3) 0.065(3) 0.0023(18) 0.029(2) -0.005(2)
P2 0.056(2) 0.064(3) 0.057(2) -0.0083(18) 0.0246(18) -0.0098(19)
P3 0.059(3) 0.068(3) 0.076(3) 0.016(2) 0.024(2) 0.007(2)
P4 0.066(3) 0.049(3) 0.089(3) 0.009(2) 0.028(2) 0.009(2)
P1' 0.086(9) 0.111(13) 0.176(14) -0.058(10) 0.061(9) -0.076(9)
P2' 0.171(13) 0.107(12) 0.127(10) 0.019(8) 0.070(10) -0.042(10)
P3' 0.104(9) 0.054(8) 0.190(12) -0.011(8) 0.083(9) -0.036(7)
P4' 0.059(8) 0.172(15) 0.113(10) 0.025(10) -0.001(7) -0.018(8)
P11 0.055(4) 0.047(4) 0.078(4) 0.014(3) 0.035(3) 0.008(3)
P12 0.077(5) 0.097(6) 0.063(4) -0.004(4) 0.029(4) -0.014(4)
P13 0.084(5) 0.075(5) 0.088(5) 0.029(4) 0.035(4) 0.006(4)
P14 0.057(4) 0.054(4) 0.090(5) 0.000(3) 0.032(3) 0.011(3)
P11' 0.046(3) 0.064(4) 0.085(4) -0.005(3) 0.020(3) -0.007(3)
P12' 0.072(4) 0.093(5) 0.117(5) 0.026(4) 0.051(4) -0.012(4)
P13' 0.067(4) 0.102(5) 0.084(4) 0.049(4) 0.010(3) -0.006(3)
P14' 0.062(3) 0.078(4) 0.057(3) 0.006(3) 0.019(3) 0.022(3)
P21 0.079(5) 0.181(9) 0.056(4) 0.013(4) 0.010(4) 0.086(6)
P22 0.053(4) 0.107(7) 0.104(5) 0.017(4) 0.035(4) 0.006(4)
P23 0.061(4) 0.084(5) 0.084(5) -0.006(4) 0.030(4) 0.018(4)
P24 0.069(4) 0.088(6) 0.086(5) -0.010(4) 0.036(4) -0.018(4)
P21' 0.143(6) 0.037(3) 0.089(4) 0.011(3) 0.066(4) 0.028(3)
P22' 0.076(4) 0.109(6) 0.094(4) 0.031(4) 0.036(3) 0.001(4)
P23' 0.079(4) 0.091(5) 0.069(4) -0.014(3) 0.022(3) 0.002(3)
P24' 0.158(6) 0.056(4) 0.092(4) -0.024(3) 0.065(4) -0.050(4)
P31 0.025(3) 0.071(4) 0.059(3) 0.005(3) 0.009(2) -0.007(2)
P32 0.075(4) 0.070(5) 0.103(5) 0.009(4) 0.049(4) -0.004(4)
P33 0.050(3) 0.065(5) 0.072(4) -0.003(3) 0.011(3) 0.013(3)
P34 0.035(3) 0.091(5) 0.076(4) -0.009(3) 0.008(3) 0.003(3)
P31' 0.105(5) 0.049(4) 0.063(3) 0.002(3) 0.024(3) -0.006(3)
P32' 0.094(5) 0.115(7) 0.100(5) 0.000(4) 0.044(4) 0.017(4)
P33' 0.102(5) 0.106(6) 0.066(4) -0.001(3) 0.023(4) -0.027(4)
P34' 0.093(5) 0.069(5) 0.104(5) -0.016(4) 0.040(4) -0.020(4)
P41 0.049(2) 0.055(3) 0.061(2) -0.0021(17) 0.0197(17) 0.0011(17)
P42 0.053(2) 0.095(4) 0.084(3) 0.013(2) 0.039(2) 0.019(2)
P43 0.062(2) 0.058(3) 0.052(2) -0.0140(17) 0.0086(18) -0.0054(19)
P44 0.050(2) 0.070(3) 0.063(2) 0.003(2) 0.0151(19) -0.020(2)
P41' 0.070(7) 0.041(7) 0.078(7) 0.002(5) 0.018(6) -0.003(5)
P42' 0.061(7) 0.077(9) 0.073(7) 0.022(6) 0.009(5) 0.000(6)
P43' 0.065(7) 0.085(9) 0.058(6) -0.016(5) 0.019(5) 0.001(6)
P44' 0.071(7) 0.048(7) 0.080(7) -0.007(5) 0.017(6) -0.017(6)
P51 0.031(2) 0.061(3) 0.055(2) -0.0060(18) 0.0091(17) -0.0014(18)
P52 0.068(3) 0.097(4) 0.085(3) 0.006(3) 0.047(3) -0.001(3)
P53 0.041(2) 0.061(3) 0.085(3) 0.019(2) 0.006(2) -0.001(2)
P54 0.036(2) 0.058(3) 0.073(3) 0.009(2) 0.0103(19) 0.0031(19)
P51' 0.062(6) 0.061(7) 0.076(6) 0.016(4) 0.038(5) 0.024(5)
P52' 0.062(7) 0.159(12) 0.116(9) 0.005(8) 0.045(6) -0.028(7)
P53' 0.121(11) 0.215(17) 0.052(7) 0.054(8) 0.022(7) 0.016(10)
P54' 0.064(7) 0.098(9) 0.123(9) -0.016(7) 0.048(6) 0.008(6)
P61 0.047(2) 0.039(2) 0.067(2) -0.0032(16) 0.0214(17) -0.0136(16)
P62 0.052(2) 0.061(3) 0.079(3) 0.010(2) 0.027(2) 0.0056(19)
P63 0.059(2) 0.054(3) 0.074(3) 0.002(2) 0.023(2) -0.014(2)
P64 0.063(2) 0.069(3) 0.053(2) -0.0020(18) 0.0151(19) -0.001(2)
P61' 0.040(6) 0.051(7) 0.045(6) 0.005(4) 0.011(4) 0.005(5)
P62' 0.065(8) 0.112(11) 0.092(9) 0.021(7) 0.053(7) -0.006(7)
P63' 0.018(5) 0.090(10) 0.084(8) -0.007(7) 0.016(5) -0.004(5)
P64' 0.059(7) 0.101(10) 0.068(7) -0.024(6) 0.037(6) 0.011(6)

_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
P1 N2 1.696(8) . ?
P1 N3 1.726(9) . ?
P1 N4 1.750(9) . ?
P2 N2 1.699(9) . ?
P2 P4 2.263(5) . ?
P2 P3 2.275(5) . ?
P3 N3 1.702(9) . ?
P3 N1 1.711(9) . ?
P4 N4 1.716(9) . ?
P4 N1 1.733(9) . ?
N1 C10 1.464(10) . ?
C10 C12 1.503(11) . ?
C10 C11 1.507(11) . ?
C10 C13 1.533(11) . ?
N2 C20 1.483(10) . ?
C20 C23 1.512(11) . ?
C20 C22 1.521(11) . ?
C20 C21 1.535(11) . ?
N3 C30 1.461(10) . ?
C30 C31 1.504(11) . ?
C30 C32 1.528(12) . ?
C30 C33 1.538(11) . ?
N4 C40 1.461(10) . ?
C40 C42 1.513(11) . ?
C40 C41 1.522(12) . ?
C40 C43 1.532(12) . ?
P1' N2' 1.722(12) . ?
P1' N3' 1.744(12) . ?
P1' N4' 1.753(12) . ?
P2' N2' 1.683(13) . ?
P2' P3' 2.223(12) . ?
P2' P4' 2.235(11) . ?
P3' N3' 1.690(12) . ?
P3' N1' 1.720(12) . ?
P4' N4' 1.718(12) . ?
P4' N1' 1.741(13) . ?
N1' C10' 1.473(12) . ?
C10' C12' 1.516(13) . ?
C10' C11' 1.526(13) . ?
C10' C13' 1.532(13) . ?
N2' C20' 1.482(12) . ?
C20' C21' 1.513(13) . ?
C20' C22' 1.514(13) . ?
C20' C23' 1.523(13) . ?
N3' C30' 1.470(11) . ?
C30' C31' 1.522(13) . ?
C30' C32' 1.526(12) . ?
C30' C33' 1.536(12) . ?
N4' C40' 1.474(12) . ?
C40' C42' 1.523(13) . ?
C40' C41' 1.527(13) . ?
C40' C43' 1.531(13) . ?
P11 N12 1.712(11) . ?
P11 N14 1.734(11) . ?
P11 N13 1.748(11) . ?
P12 N12 1.688(11) . ?
P12 P13 2.235(8) . ?
P12 P14 2.250(7) . ?
P13 N11 1.716(11) . ?
P13 N13 1.732(11) . ?
P14 N14 1.704(11) . ?
P14 N11 1.738(11) . ?
N11 C110 1.494(11) . ?
C110 C113 1.510(12) . ?
C110 C112 1.523(12) . ?
C110 C111 1.524(12) . ?
N12 C120 1.465(11) . ?
C120 C123 1.521(12) . ?
C120 C121 1.523(12) . ?
C120 C122 1.525(12) . ?
N13 C130 1.483(11) . ?
C130 C131 1.506(12) . ?
C130 C133 1.521(12) . ?
C130 C132 1.537(12) . ?
N14 C140 1.492(11) . ?
C140 C141 1.517(12) . ?
C140 C143 1.519(12) . ?
C140 C142 1.529(12) . ?
P11' N14' 1.735(11) . ?
P11' N12' 1.746(11) . ?
P11' N13' 1.766(10) . ?
P12' N12' 1.648(11) . ?
P12' P14' 2.223(7) . ?
P12' P13' 2.254(7) . ?
P13' N13' 1.677(9) . ?
P13' N11' 1.722(11) . ?
P14' N14' 1.715(10) . ?
P14' N11' 1.731(11) . ?
N11' C11A 1.478(11) . ?
C11A C11B 1.516(12) . ?
C11A C11D 1.523(12) . ?
C11A C11C 1.529(12) . ?
N12' C12A 1.469(11) . ?
C12A C12D 1.511(12) . ?
C12A C12C 1.521(12) . ?
C12A C12B 1.531(12) . ?
N13' C13A 1.475(10) . ?
C13A C13B 1.512(12) . ?
C13A C13C 1.515(12) . ?
C13A C13D 1.539(12) . ?
N14' C14A 1.495(11) . ?
C14A C14D 1.502(12) . ?
C14A C14B 1.515(12) . ?
C14A C14C 1.535(12) . ?
P21 N23 1.716(12) . ?
P21 N22 1.724(11) . ?
P21 N24 1.808(11) . ?
P22 N22 1.683(11) . ?
P22 P24 2.223(8) . ?
P22 P23 2.236(8) . ?
P23 N23 1.698(11) . ?
P23 N21 1.730(11) . ?
P24 N21 1.697(11) . ?
P24 N24 1.744(11) . ?
N21 C210 1.466(12) . ?
C210 C213 1.512(13) . ?
C210 C212 1.519(13) . ?
C210 C211 1.522(13) . ?
N22 C220 1.471(11) . ?
C220 C221 1.515(12) . ?
C220 C223 1.518(12) . ?
C220 C222 1.519(13) . ?
N23 C230 1.469(12) . ?
C230 C232 1.519(13) . ?
C230 C233 1.520(13) . ?
C230 C231 1.533(13) . ?
N24 C240 1.463(11) . ?
C240 C243 1.523(12) . ?
C240 C242 1.532(12) . ?
C240 C241 1.544(12) . ?
P21' N22' 1.712(11) . ?
P21' N23' 1.727(11) . ?
P21' N24' 1.789(11) . ?
P22' N22' 1.672(11) . ?
P22' P24' 2.191(7) . ?
P22' P23' 2.258(8) . ?
P23' N23' 1.692(11) . ?
P23' N21' 1.741(10) . ?
P24' N24' 1.712(11) . ?
P24' N21' 1.723(10) . ?
N21' C21A 1.474(11) . ?
C21A C21B 1.512(12) . ?
C21A C21C 1.520(12) . ?
C21A C21D 1.526(12) . ?
N22' C22A 1.477(11) . ?
C22A C22B 1.508(12) . ?
C22A C22D 1.529(12) . ?
C22A C22C 1.537(12) . ?
N23' C23A 1.464(11) . ?
C23A C23C 1.510(12) . ?
C23A C23D 1.526(13) . ?
C23A C23B 1.526(12) . ?
N24' C24A 1.466(11) . ?
C24A C24D 1.513(12) . ?
C24A C24B 1.526(13) . ?
C24A C24C 1.532(13) . ?
P31 N32 1.698(10) . ?
P31 N34 1.747(11) . ?
P31 N33 1.759(11) . ?
P32 N32 1.671(10) . ?
P32 P33 2.250(7) . ?
P32 P34 2.252(7) . ?
P33 N33 1.708(10) . ?
P33 N31 1.741(11) . ?
P34 N31 1.721(11) . ?
P34 N34 1.721(10) . ?
N31 C310 1.476(11) . ?
C310 C313 1.511(12) . ?
C310 C312 1.515(12) . ?
C310 C311 1.517(12) . ?
N32 C320 1.494(11) . ?
C320 C323 1.509(12) . ?
C320 C321 1.518(12) . ?
C320 C322 1.537(12) . ?
N33 C330 1.490(11) . ?
C330 C333 1.516(12) . ?
C330 C331 1.522(12) . ?
C330 C332 1.545(12) . ?
N34 C340 1.469(11) . ?
C340 C342 1.506(12) . ?
C340 C343 1.510(12) . ?
C340 C341 1.520(12) . ?
P31' N32' 1.696(11) . ?
P31' N33' 1.728(11) . ?
P31' N34' 1.754(10) . ?
P32' N32' 1.683(11) . ?
P32' P33' 2.238(8) . ?
P32' P34' 2.260(8) . ?
P33' N33' 1.715(11) . ?
P33' N31' 1.721(10) . ?
P34' N34' 1.694(10) . ?
P34' N31' 1.736(10) . ?
N31' C31A 1.487(11) . ?
C31A C31B 1.509(12) . ?
C31A C31D 1.519(12) . ?
C31A C31C 1.519(12) . ?
N32' C32A 1.476(12) . ?
C32A C32D 1.506(12) . ?
C32A C32B 1.510(12) . ?
C32A C32C 1.520(13) . ?
N33' C33A 1.478(11) . ?
C33A C33D 1.516(12) . ?
C33A C33B 1.519(13) . ?
C33A C33C 1.520(13) . ?
N34' C34A 1.475(11) . ?
C34A C34B 1.517(12) . ?
C34A C34C 1.525(12) . ?
C34A C34D 1.540(12) . ?
P41 N42 1.725(8) . ?
P41 N44 1.734(9) . ?
P41 N43 1.742(9) . ?
P42 N42 1.689(9) . ?
P42 P43 2.251(5) . ?
P42 P44 2.255(5) . ?
P43 N43 1.692(8) . ?
P43 N41 1.724(9) . ?
P44 N44 1.701(9) . ?
P44 N41 1.734(8) . ?
N41 C410 1.487(10) . ?
C410 C412 1.501(11) . ?
C410 C413 1.516(11) . ?
C410 C411 1.537(11) . ?
N42 C420 1.479(10) . ?
C420 C423 1.505(11) . ?
C420 C421 1.512(11) . ?
C420 C422 1.534(11) . ?
N43 C430 1.499(10) . ?
C430 C433 1.506(11) . ?
C430 C432 1.512(11) . ?
C430 C431 1.517(11) . ?
N44 C440 1.511(10) . ?
C440 C443 1.512(11) . ?
C440 C441 1.514(11) . ?
C440 C442 1.516(11) . ?
P41' N42' 1.728(12) . ?
P41' N44' 1.736(12) . ?
P41' N43' 1.745(12) . ?
P42' N42' 1.682(12) . ?
P42' P44' 2.240(10) . ?
P42' P43' 2.268(10) . ?
P43' N43' 1.700(11) . ?
P43' N41' 1.734(12) . ?
P44' N44' 1.713(12) . ?
P44' N41' 1.721(12) . ?
N41' C41A 1.476(12) . ?
C41A C41B 1.509(13) . ?
C41A C41C 1.520(13) . ?
C41A C41D 1.529(13) . ?
N42' C42A 1.483(12) . ?
C42A C42C 1.509(13) . ?
C42A C42B 1.515(13) . ?
C42A C42D 1.518(13) . ?
N43' C43A 1.490(12) . ?
C43A C43C 1.516(13) . ?
C43A C43B 1.523(13) . ?
C43A C43D 1.526(13) . ?
N44' C44A 1.496(12) . ?
C44A C44C 1.515(13) . ?
C44A C44B 1.516(13) . ?
C44A C44D 1.522(13) . ?
P51 N52 1.710(8) . ?
P51 N53 1.740(9) . ?
P51 N54 1.742(10) . ?
P52 N52 1.679(9) . ?
P52 P54 2.243(5) . ?
P52 P53 2.252(6) . ?
P53 N53 1.721(9) . ?
P53 N51 1.749(8) . ?
P54 N51 1.717(8) . ?
P54 N54 1.723(9) . ?
N51 C510 1.464(10) . ?
C510 C511 1.508(12) . ?
C510 C512 1.510(12) . ?
C510 C513 1.522(12) . ?
N52 C520 1.481(11) . ?
C520 C521 1.506(12) . ?
C520 C523 1.517(12) . ?
C520 C522 1.529(12) . ?
N53 C530 1.492(10) . ?
C530 C531 1.494(12) . ?
C530 C532 1.532(12) . ?
C530 C533 1.532(11) . ?
N54 C540 1.486(10) . ?
C540 C541 1.507(12) . ?
C540 C543 1.516(12) . ?
C540 C542 1.516(11) . ?
P51' N52' 1.706(12) . ?
P51' N53' 1.741(12) . ?
P51' N54' 1.770(12) . ?
P52' N52' 1.675(12) . ?
P52' P53' 2.226(11) . ?
P52' P54' 2.233(11) . ?
P53' N53' 1.721(12) . ?
P53' N51' 1.730(12) . ?
P54' N51' 1.708(12) . ?
P54' N54' 1.718(11) . ?
N51' C51A 1.472(12) . ?
C51A C51D 1.514(13) . ?
C51A C51B 1.515(13) . ?
C51A C51C 1.524(13) . ?
N52' C52A 1.478(12) . ?
C52A C52C 1.513(13) . ?
C52A C52B 1.514(13) . ?
C52A C52D 1.528(13) . ?
N53' C53A 1.481(12) . ?
C53A C53B 1.507(13) . ?
C53A C53D 1.513(13) . ?
C53A C53C 1.518(13) . ?
N54' C54A 1.479(12) . ?
C54A C54B 1.523(13) . ?
C54A C54C 1.524(13) . ?
C54A C54D 1.539(13) . ?
P61 N62 1.722(9) . ?
P61 N63 1.723(9) . ?
P61 N64 1.745(8) . ?
P62 N62 1.664(9) . ?
P62 P64 2.246(5) . ?
P62 P63 2.264(5) . ?
P63 N63 1.703(8) . ?
P63 N61 1.729(8) . ?
P64 N64 1.699(8) . ?
P64 N61 1.717(8) . ?
N61 C610 1.485(10) . ?
C610 C612 1.523(11) . ?
C610 C611 1.526(11) . ?
C610 C613 1.528(11) . ?
N62 C620 1.479(10) . ?
C620 C621 1.510(11) . ?
C620 C622 1.513(11) . ?
C620 C623 1.531(11) . ?
N63 C630 1.497(10) . ?
C630 C632 1.514(11) . ?
C630 C633 1.516(11) . ?
C630 C631 1.527(11) . ?
N64 C640 1.483(10) . ?
C640 C643 1.514(11) . ?
C640 C642 1.515(11) . ?
C640 C641 1.520(12) . ?
P61' N62' 1.720(12) . ?
P61' N63' 1.731(12) . ?
P61' N64' 1.738(12) . ?
P62' N62' 1.674(12) . ?
P62' P64' 2.251(11) . ?
P62' P63' 2.255(11) . ?
P63' N63' 1.701(11) . ?
P63' N61' 1.712(12) . ?
P64' N61' 1.715(12) . ?
P64' N64' 1.725(12) . ?
N61' C61A 1.481(12) . ?
C61A C61B 1.515(13) . ?
C61A C61C 1.516(13) . ?
C61A C61D 1.526(13) . ?
N62' C62A 1.475(12) . ?
C62A C62B 1.521(13) . ?
C62A C62D 1.522(13) . ?
C62A C62C 1.524(13) . ?
N63' C63A 1.487(12) . ?
C63A C63B 1.516(13) . ?
C63A C63D 1.518(13) . ?
C63A C63C 1.521(13) . ?
N64' C64A 1.479(12) . ?
C64A C64D 1.509(13) . ?
C64A C64B 1.523(13) . ?
C64A C64C 1.525(13) . ?

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
N2 P1 N3 94.6(5) . . ?
N2 P1 N4 95.0(5) . . ?
N3 P1 N4 102.7(5) . . ?
N2 P2 P4 94.7(3) . . ?
N2 P2 P3 94.9(4) . . ?
P4 P2 P3 75.80(17) . . ?
N3 P3 N1 106.2(5) . . ?
N3 P3 P2 92.8(4) . . ?
N1 P3 P2 83.3(3) . . ?
N4 P4 N1 105.6(5) . . ?
N4 P4 P2 94.2(4) . . ?
N1 P4 P2 83.1(3) . . ?
C10 N1 P3 128.0(7) . . ?
C10 N1 P4 123.5(7) . . ?
P3 N1 P4 108.1(5) . . ?
N1 C10 C12 107.9(11) . . ?
N1 C10 C11 113.8(11) . . ?
C12 C10 C11 113.3(12) . . ?
N1 C10 C13 108.1(11) . . ?
C12 C10 C13 108.9(12) . . ?
C11 C10 C13 104.7(12) . . ?
C20 N2 P1 124.9(7) . . ?
C20 N2 P2 120.2(7) . . ?
P1 N2 P2 114.4(5) . . ?
N2 C20 C23 107.9(11) . . ?
N2 C20 C22 109.5(11) . . ?
C23 C20 C22 113.3(12) . . ?
N2 C20 C21 110.9(10) . . ?
C23 C20 C21 108.4(11) . . ?
C22 C20 C21 106.8(11) . . ?
C30 N3 P3 122.6(7) . . ?
C30 N3 P1 117.7(7) . . ?
P3 N3 P1 118.9(5) . . ?
N3 C30 C31 112.4(11) . . ?
N3 C30 C32 114.9(12) . . ?
C31 C30 C32 107.5(12) . . ?
N3 C30 C33 107.6(11) . . ?
C31 C30 C33 109.7(12) . . ?
C32 C30 C33 104.3(12) . . ?
C40 N4 P4 121.3(7) . . ?
C40 N4 P1 120.2(7) . . ?
P4 N4 P1 116.9(5) . . ?
N4 C40 C42 113.2(11) . . ?
N4 C40 C41 113.4(12) . . ?
C42 C40 C41 106.6(12) . . ?
N4 C40 C43 107.1(11) . . ?
C42 C40 C43 108.1(12) . . ?
C41 C40 C43 108.1(13) . . ?
N2' P1' N3' 96.9(9) . . ?
N2' P1' N4' 95.2(9) . . ?
N3' P1' N4' 99.0(10) . . ?
N2' P2' P3' 92.5(8) . . ?
N2' P2' P4' 94.3(8) . . ?
P3' P2' P4' 75.4(5) . . ?
N3' P3' N1' 106.6(12) . . ?
N3' P3' P2' 99.6(7) . . ?
N1' P3' P2' 85.1(8) . . ?
N4' P4' N1' 102.9(11) . . ?
N4' P4' P2' 96.2(7) . . ?
N1' P4' P2' 84.3(8) . . ?
C10' N1' P3' 136.0(13) . . ?
C10' N1' P4' 119.6(12) . . ?
P3' N1' P4' 103.9(8) . . ?
N1' C10' C12' 112.2(16) . . ?
N1' C10' C11' 111.8(17) . . ?
C12' C10' C11' 108.3(17) . . ?
N1' C10' C13' 108.5(15) . . ?
C12' C10' C13' 106.8(15) . . ?
C11' C10' C13' 108.9(17) . . ?
C20' N2' P2' 122.6(11) . . ?
C20' N2' P1' 121.0(11) . . ?
P2' N2' P1' 116.0(8) . . ?
N2' C20' C21' 112.7(14) . . ?
N2' C20' C22' 109.8(16) . . ?
C21' C20' C22' 111.8(15) . . ?
N2' C20' C23' 104.7(15) . . ?
C21' C20' C23' 107.8(16) . . ?
C22' C20' C23' 109.7(16) . . ?
C30' N3' P3' 127.5(11) . . ?
C30' N3' P1' 115.8(10) . . ?
P3' N3' P1' 113.7(8) . . ?
N3' C30' C31' 111.5(14) . . ?
N3' C30' C32' 115.7(15) . . ?
C31' C30' C32' 110.6(15) . . ?
N3' C30' C33' 107.4(12) . . ?
C31' C30' C33' 105.8(14) . . ?
C32' C30' C33' 105.0(14) . . ?
C40' N4' P4' 122.5(11) . . ?
C40' N4' P1' 120.2(11) . . ?
P4' N4' P1' 116.9(8) . . ?
N4' C40' C42' 111.6(14) . . ?
N4' C40' C41' 108.6(14) . . ?
C42' C40' C41' 108.5(15) . . ?
N4' C40' C43' 111.5(15) . . ?
C42' C40' C43' 108.9(14) . . ?
C41' C40' C43' 107.7(15) . . ?
N12 P11 N14 98.8(7) . . ?
N12 P11 N13 97.2(7) . . ?
N14 P11 N13 99.4(7) . . ?
N12 P12 P13 95.7(6) . . ?
N12 P12 P14 97.4(5) . . ?
P13 P12 P14 76.8(3) . . ?
N11 P13 N13 104.1(8) . . ?
N11 P13 P12 83.3(5) . . ?
N13 P13 P12 95.4(5) . . ?
N14 P14 N11 104.1(8) . . ?
N14 P14 P12 94.3(5) . . ?
N11 P14 P12 82.4(5) . . ?
C110 N11 P13 129.0(10) . . ?
C110 N11 P14 121.3(9) . . ?
P13 N11 P14 107.5(6) . . ?
N11 C110 C113 112.4(14) . . ?
N11 C110 C112 110.1(13) . . ?
C113 C110 C112 111.2(14) . . ?
N11 C110 C111 107.5(13) . . ?
C113 C110 C111 107.4(14) . . ?
C112 C110 C111 108.1(14) . . ?
C120 N12 P12 122.6(9) . . ?
C120 N12 P11 125.7(9) . . ?
P12 N12 P11 111.7(6) . . ?
N12 C120 C123 111.4(13) . . ?
N12 C120 C121 110.2(12) . . ?
C123 C120 C121 108.3(13) . . ?
N12 C120 C122 110.4(14) . . ?
C123 C120 C122 108.5(14) . . ?
C121 C120 C122 108.0(14) . . ?
C130 N13 P13 129.6(9) . . ?
C130 N13 P11 114.7(8) . . ?
P13 N13 P11 115.0(6) . . ?
N13 C130 C131 110.1(12) . . ?
N13 C130 C133 111.6(13) . . ?
C131 C130 C133 112.6(14) . . ?
N13 C130 C132 112.0(12) . . ?
C131 C130 C132 106.9(13) . . ?
C133 C130 C132 103.3(13) . . ?
C140 N14 P14 122.8(9) . . ?
C140 N14 P11 116.5(9) . . ?
P14 N14 P11 117.2(6) . . ?
N14 C140 C141 110.8(13) . . ?
N14 C140 C143 109.1(12) . . ?
C141 C140 C143 108.9(13) . . ?
N14 C140 C142 110.3(13) . . ?
C141 C140 C142 110.3(14) . . ?
C143 C140 C142 107.4(14) . . ?
N14' P11' N12' 97.7(6) . . ?
N14' P11' N13' 99.2(6) . . ?
N12' P11' N13' 93.7(6) . . ?
N12' P12' P14' 98.4(5) . . ?
N12' P12' P13' 94.5(5) . . ?
P14' P12' P13' 76.4(2) . . ?
N13' P13' N11' 106.1(7) . . ?
N13' P13' P12' 95.2(5) . . ?
N11' P13' P12' 82.9(5) . . ?
N14' P14' N11' 104.0(7) . . ?
N14' P14' P12' 94.7(5) . . ?
N11' P14' P12' 83.6(5) . . ?
C11A N11' P13' 127.5(9) . . ?
C11A N11' P14' 124.1(9) . . ?
P13' N11' P14' 106.7(6) . . ?
N11' C11A C11B 111.0(14) . . ?
N11' C11A C11D 108.7(13) . . ?
C11B C11A C11D 110.7(14) . . ?
N11' C11A C11C 107.6(12) . . ?
C11B C11A C11C 109.3(14) . . ?
C11D C11A C11C 109.4(13) . . ?
C12A N12' P12' 123.1(8) . . ?
C12A N12' P11' 122.8(8) . . ?
P12' N12' P11' 113.2(6) . . ?
N12' C12A C12D 110.0(11) . . ?
N12' C12A C12C 109.6(13) . . ?
C12D C12A C12C 110.2(14) . . ?
N12' C12A C12B 109.0(12) . . ?
C12D C12A C12B 110.0(13) . . ?
C12C C12A C12B 108.0(14) . . ?
C13A N13' P13' 120.9(8) . . ?
C13A N13' P11' 118.7(8) . . ?
P13' N13' P11' 117.0(6) . . ?
N13' C13A C13B 113.0(12) . . ?
N13' C13A C13C 109.0(11) . . ?
C13B C13A C13C 112.9(12) . . ?
N13' C13A C13D 109.4(11) . . ?
C13B C13A C13D 105.3(12) . . ?
C13C C13A C13D 107.1(12) . . ?
C14A N14' P14' 122.5(8) . . ?
C14A N14' P11' 118.6(8) . . ?
P14' N14' P11' 117.2(6) . . ?
N14' C14A C14D 111.8(12) . . ?
N14' C14A C14B 112.8(12) . . ?
C14D C14A C14B 107.2(12) . . ?
N14' C14A C14C 107.1(11) . . ?
C14D C14A C14C 111.0(13) . . ?
C14B C14A C14C 106.9(12) . . ?
N23 P21 N22 96.7(7) . . ?
N23 P21 N24 100.4(8) . . ?
N22 P21 N24 89.5(8) . . ?
N22 P22 P24 96.3(6) . . ?
N22 P22 P23 95.4(6) . . ?
P24 P22 P23 76.6(3) . . ?
N23 P23 N21 103.5(8) . . ?
N23 P23 P22 95.3(5) . . ?
N21 P23 P22 83.2(5) . . ?
N21 P24 N24 106.1(8) . . ?
N21 P24 P22 84.3(5) . . ?
N24 P24 P22 92.2(5) . . ?
C210 N21 P24 128.2(11) . . ?
C210 N21 P23 124.3(10) . . ?
P24 N21 P23 107.5(7) . . ?
N21 C210 C213 107.3(14) . . ?
N21 C210 C212 112.8(17) . . ?
C213 C210 C212 111.3(16) . . ?
N21 C210 C211 107.3(16) . . ?
C213 C210 C211 111.9(16) . . ?
C212 C210 C211 106.3(16) . . ?
C220 N22 P22 117.1(9) . . ?
C220 N22 P21 127.3(10) . . ?
P22 N22 P21 115.2(7) . . ?
N22 C220 C221 107.5(14) . . ?
N22 C220 C223 110.1(14) . . ?
C221 C220 C223 110.3(15) . . ?
N22 C220 C222 111.6(16) . . ?
C221 C220 C222 107.8(16) . . ?
C223 C220 C222 109.5(16) . . ?
C230 N23 P23 121.5(10) . . ?
C230 N23 P21 118.4(10) . . ?
P23 N23 P21 119.1(7) . . ?
N23 C230 C232 111.4(14) . . ?
N23 C230 C233 109.7(13) . . ?
C232 C230 C233 109.0(14) . . ?
N23 C230 C231 109.4(13) . . ?
C232 C230 C231 108.4(14) . . ?
C233 C230 C231 108.8(14) . . ?
C240 N24 P24 122.5(10) . . ?
C240 N24 P21 119.6(9) . . ?
P24 N24 P21 117.8(6) . . ?
N24 C240 C243 117.3(13) . . ?
N24 C240 C242 110.5(13) . . ?
C243 C240 C242 106.4(14) . . ?
N24 C240 C241 110.0(13) . . ?
C243 C240 C241 105.0(13) . . ?
C242 C240 C241 107.1(15) . . ?
N22' P21' N23' 97.2(6) . . ?
N22' P21' N24' 91.9(7) . . ?
N23' P21' N24' 98.7(7) . . ?
N22' P22' P24' 93.6(5) . . ?
N22' P22' P23' 96.0(5) . . ?
P24' P22' P23' 75.9(2) . . ?
N23' P23' N21' 103.9(7) . . ?
N23' P23' P22' 94.3(5) . . ?
N21' P23' P22' 82.8(4) . . ?
N24' P24' N21' 109.7(7) . . ?
N24' P24' P22' 97.0(5) . . ?
N21' P24' P22' 85.2(4) . . ?
C21A N21' P24' 127.4(9) . . ?
C21A N21' P23' 127.2(9) . . ?
P24' N21' P23' 104.4(5) . . ?
N21' C21A C21B 107.5(11) . . ?
N21' C21A C21C 109.2(12) . . ?
C21B C21A C21C 108.4(12) . . ?
N21' C21A C21D 114.2(13) . . ?
C21B C21A C21D 110.0(13) . . ?
C21C C21A C21D 107.4(12) . . ?
C22A N22' P22' 122.8(9) . . ?
C22A N22' P21' 121.4(9) . . ?
P22' N22' P21' 115.8(6) . . ?
N22' C22A C22B 111.2(13) . . ?
N22' C22A C22D 110.7(13) . . ?
C22B C22A C22D 110.7(13) . . ?
N22' C22A C22C 106.2(12) . . ?
C22B C22A C22C 110.6(13) . . ?
C22D C22A C22C 107.2(13) . . ?
C23A N23' P23' 122.7(9) . . ?
C23A N23' P21' 115.6(9) . . ?
P23' N23' P21' 120.0(6) . . ?
N23' C23A C23C 111.3(13) . . ?
N23' C23A C23D 112.4(15) . . ?
C23C C23A C23D 105.7(15) . . ?
N23' C23A C23B 108.3(14) . . ?
C23C C23A C23B 109.0(15) . . ?
C23D C23A C23B 110.1(16) . . ?
C24A N24' P24' 119.9(10) . . ?
C24A N24' P21' 122.9(10) . . ?
P24' N24' P21' 114.1(6) . . ?
N24' C24A C24D 110.6(13) . . ?
N24' C24A C24B 111.3(15) . . ?
C24D C24A C24B 108.2(15) . . ?
N24' C24A C24C 114.6(14) . . ?
C24D C24A C24C 105.8(14) . . ?
C24B C24A C24C 106.0(14) . . ?
N32 P31 N34 97.5(6) . . ?
N32 P31 N33 98.2(6) . . ?
N34 P31 N33 98.6(7) . . ?
N32 P32 P33 97.6(5) . . ?
N32 P32 P34 94.5(5) . . ?
P33 P32 P34 76.4(3) . . ?
N33 P33 N31 106.4(7) . . ?
N33 P33 P32 94.4(5) . . ?
N31 P33 P32 82.5(5) . . ?
N31 P34 N34 104.0(7) . . ?
N31 P34 P32 82.9(5) . . ?
N34 P34 P32 95.6(4) . . ?
C310 N31 P34 123.2(9) . . ?
C310 N31 P33 128.9(10) . . ?
P34 N31 P33 107.1(6) . . ?
N31 C310 C313 108.4(13) . . ?
N31 C310 C312 106.0(13) . . ?
C313 C310 C312 113.2(14) . . ?
N31 C310 C311 111.4(14) . . ?
C313 C310 C311 107.0(14) . . ?
C312 C310 C311 110.9(15) . . ?
C320 N32 P32 119.9(8) . . ?
C320 N32 P31 126.9(8) . . ?
P32 N32 P31 113.2(6) . . ?
N32 C320 C323 110.1(12) . . ?
N32 C320 C321 113.0(12) . . ?
C323 C320 C321 111.1(13) . . ?
N32 C320 C322 109.7(12) . . ?
C323 C320 C322 108.0(13) . . ?
C321 C320 C322 104.8(12) . . ?
C330 N33 P33 123.7(9) . . ?
C330 N33 P31 117.9(9) . . ?
P33 N33 P31 116.2(6) . . ?
N33 C330 C333 114.1(13) . . ?
N33 C330 C331 110.6(13) . . ?
C333 C330 C331 108.8(13) . . ?
N33 C330 C332 108.8(12) . . ?
C333 C330 C332 108.5(13) . . ?
C331 C330 C332 105.7(13) . . ?
C340 N34 P34 118.5(9) . . ?
C340 N34 P31 121.0(9) . . ?
P34 N34 P31 115.5(6) . . ?
N34 C340 C342 109.8(13) . . ?
N34 C340 C343 110.7(13) . . ?
C342 C340 C343 109.3(14) . . ?
N34 C340 C341 110.0(12) . . ?
C342 C340 C341 107.8(13) . . ?
C343 C340 C341 109.2(14) . . ?
N32' P31' N33' 97.9(7) . . ?
N32' P31' N34' 98.3(7) . . ?
N33' P31' N34' 98.4(7) . . ?
N32' P32' P33' 96.6(6) . . ?
N32' P32' P34' 95.3(5) . . ?
P33' P32' P34' 75.5(3) . . ?
N33' P33' N31' 107.5(7) . . ?
N33' P33' P32' 94.5(5) . . ?
N31' P33' P32' 83.6(4) . . ?
N34' P34' N31' 106.3(7) . . ?
N34' P34' P32' 95.7(5) . . ?
N31' P34' P32' 82.7(4) . . ?
C31A N31' P33' 124.7(9) . . ?
C31A N31' P34' 126.6(9) . . ?
P33' N31' P34' 105.6(6) . . ?
N31' C31A C31B 109.1(12) . . ?
N31' C31A C31D 112.4(13) . . ?
C31B C31A C31D 106.4(14) . . ?
N31' C31A C31C 109.8(12) . . ?
C31B C31A C31C 111.4(14) . . ?
C31D C31A C31C 107.6(14) . . ?
C32A N32' P32' 125.8(10) . . ?
C32A N32' P31' 121.1(10) . . ?
P32' N32' P31' 112.7(6) . . ?
N32' C32A C32D 112.0(15) . . ?
N32' C32A C32B 106.5(13) . . ?
C32D C32A C32B 112.2(16) . . ?
N32' C32A C32C 108.1(14) . . ?
C32D C32A C32C 110.3(15) . . ?
C32B C32A C32C 107.6(14) . . ?
C33A N33' P33' 124.1(9) . . ?
C33A N33' P31' 116.6(9) . . ?
P33' N33' P31' 116.3(6) . . ?
N33' C33A C33D 109.7(13) . . ?
N33' C33A C33B 111.1(15) . . ?
C33D C33A C33B 105.3(15) . . ?
N33' C33A C33C 111.2(16) . . ?
C33D C33A C33C 107.9(15) . . ?
C33B C33A C33C 111.4(16) . . ?
C34A N34' P34' 125.1(9) . . ?
C34A N34' P31' 117.3(8) . . ?
P34' N34' P31' 115.8(6) . . ?
N34' C34A C34B 112.5(12) . . ?
N34' C34A C34C 111.5(11) . . ?
C34B C34A C34C 110.8(12) . . ?
N34' C34A C34D 107.8(12) . . ?
C34B C34A C34D 105.1(12) . . ?
C34C C34A C34D 108.9(12) . . ?
N42 P41 N44 97.6(5) . . ?
N42 P41 N43 96.4(4) . . ?
N44 P41 N43 98.6(5) . . ?
N42 P42 P43 95.2(4) . . ?
N42 P42 P44 97.5(4) . . ?
P43 P42 P44 76.02(17) . . ?
N43 P43 N41 105.2(5) . . ?
N43 P43 P42 95.1(3) . . ?
N41 P43 P42 83.0(3) . . ?
N44 P44 N41 106.2(5) . . ?
N44 P44 P42 93.8(4) . . ?
N41 P44 P42 82.7(3) . . ?
C410 N41 P43 128.3(7) . . ?
C410 N41 P44 121.9(7) . . ?
P43 N41 P44 106.7(5) . . ?
N41 C410 C412 106.1(9) . . ?
N41 C410 C413 112.8(10) . . ?
C412 C410 C413 111.6(10) . . ?
N41 C410 C411 109.3(9) . . ?
C412 C410 C411 109.1(9) . . ?
C413 C410 C411 107.9(10) . . ?
C420 N42 P42 125.0(7) . . ?
C420 N42 P41 122.4(7) . . ?
P42 N42 P41 112.0(5) . . ?
N42 C420 C423 108.9(11) . . ?
N42 C420 C421 109.9(10) . . ?
C423 C420 C421 111.5(11) . . ?
N42 C420 C422 109.8(10) . . ?
C423 C420 C422 108.5(11) . . ?
C421 C420 C422 108.4(11) . . ?
C430 N43 P43 122.1(7) . . ?
C430 N43 P41 116.6(7) . . ?
P43 N43 P41 117.3(5) . . ?
N43 C430 C433 108.4(10) . . ?
N43 C430 C432 108.3(11) . . ?
C433 C430 C432 108.6(11) . . ?
N43 C430 C431 108.9(10) . . ?
C433 C430 C431 112.7(11) . . ?
C432 C430 C431 109.9(11) . . ?
C440 N44 P44 122.2(7) . . ?
C440 N44 P41 118.7(7) . . ?
P44 N44 P41 117.9(5) . . ?
N44 C440 C443 111.7(11) . . ?
N44 C440 C441 110.9(9) . . ?
C443 C440 C441 105.4(11) . . ?
N44 C440 C442 110.1(10) . . ?
C443 C440 C442 113.3(12) . . ?
C441 C440 C442 105.1(10) . . ?
N42' P41' N44' 95.5(9) . . ?
N42' P41' N43' 95.9(9) . . ?
N44' P41' N43' 100.5(10) . . ?
N42' P42' P44' 96.0(7) . . ?
N42' P42' P43' 95.7(7) . . ?
P44' P42' P43' 76.9(4) . . ?
N43' P43' N41' 106.0(10) . . ?
N43' P43' P42' 94.3(6) . . ?
N41' P43' P42' 81.2(6) . . ?
N44' P44' N41' 105.4(10) . . ?
N44' P44' P42' 94.4(7) . . ?
N41' P44' P42' 82.3(6) . . ?
C41A N41' P44' 121.2(11) . . ?
C41A N41' P43' 130.2(11) . . ?
P44' N41' P43' 108.3(8) . . ?
N41' C41A C41B 112.0(14) . . ?
N41' C41A C41C 111.0(17) . . ?
C41B C41A C41C 110.9(17) . . ?
N41' C41A C41D 107.3(17) . . ?
C41B C41A C41D 108.3(17) . . ?
C41C C41A C41D 107.1(17) . . ?
C42A N42' P42' 122.3(11) . . ?
C42A N42' P41' 121.1(11) . . ?
P42' N42' P41' 113.3(8) . . ?
N42' C42A C42C 112.4(17) . . ?
N42' C42A C42B 109.8(16) . . ?
C42C C42A C42B 109.0(17) . . ?
N42' C42A C42D 108.7(14) . . ?
C42C C42A C42D 106.6(16) . . ?
C42B C42A C42D 110.1(17) . . ?
C43A N43' P43' 125.5(11) . . ?
C43A N43' P41' 114.4(10) . . ?
P43' N43' P41' 117.8(8) . . ?
N43' C43A C43C 112.5(15) . . ?
N43' C43A C43B 107.8(14) . . ?
C43C C43A C43B 111.3(15) . . ?
N43' C43A C43D 109.8(15) . . ?
C43C C43A C43D 109.1(15) . . ?
C43B C43A C43D 106.2(15) . . ?
C44A N44' P44' 121.0(11) . . ?
C44A N44' P41' 115.8(11) . . ?
P44' N44' P41' 117.7(8) . . ?
N44' C44A C44C 112.9(15) . . ?
N44' C44A C44B 109.2(15) . . ?
C44C C44A C44B 108.1(15) . . ?
N44' C44A C44D 107.2(14) . . ?
C44C C44A C44D 108.9(16) . . ?
C44B C44A C44D 110.6(15) . . ?
N52 P51 N53 99.2(5) . . ?
N52 P51 N54 97.2(5) . . ?
N53 P51 N54 98.4(5) . . ?
N52 P52 P54 95.7(4) . . ?
N52 P52 P53 97.8(4) . . ?
P54 P52 P53 75.96(19) . . ?
N53 P53 N51 107.1(5) . . ?
N53 P53 P52 94.3(4) . . ?
N51 P53 P52 82.3(3) . . ?
N51 P54 N54 106.7(5) . . ?
N51 P54 P52 83.3(3) . . ?
N54 P54 P52 94.9(4) . . ?
C510 N51 P54 126.7(8) . . ?
C510 N51 P53 124.2(8) . . ?
P54 N51 P53 105.9(4) . . ?
N51 C510 C511 114.5(13) . . ?
N51 C510 C512 108.0(11) . . ?
C511 C510 C512 109.3(13) . . ?
N51 C510 C513 108.9(13) . . ?
C511 C510 C513 109.4(14) . . ?
C512 C510 C513 106.4(13) . . ?
C520 N52 P52 122.5(8) . . ?
C520 N52 P51 125.3(8) . . ?
P52 N52 P51 112.1(5) . . ?
N52 C520 C521 110.0(11) . . ?
N52 C520 C523 111.0(11) . . ?
C521 C520 C523 110.0(13) . . ?
N52 C520 C522 108.3(12) . . ?
C521 C520 C522 109.2(12) . . ?
C523 C520 C522 108.2(13) . . ?
C530 N53 P53 121.5(8) . . ?
C530 N53 P51 120.1(7) . . ?
P53 N53 P51 116.3(5) . . ?
N53 C530 C531 112.9(11) . . ?
N53 C530 C532 107.5(12) . . ?
C531 C530 C532 106.6(13) . . ?
N53 C530 C533 113.6(10) . . ?
C531 C530 C533 109.8(11) . . ?
C532 C530 C533 106.0(12) . . ?
C540 N54 P54 118.7(8) . . ?
C540 N54 P51 119.3(8) . . ?
P54 N54 P51 115.9(5) . . ?
N54 C540 C541 110.6(11) . . ?
N54 C540 C543 107.9(11) . . ?
C541 C540 C543 107.0(13) . . ?
N54 C540 C542 108.8(11) . . ?
C541 C540 C542 112.0(12) . . ?
C543 C540 C542 110.4(12) . . ?
N52' P51' N53' 98.7(8) . . ?
N52' P51' N54' 95.8(8) . . ?
N53' P51' N54' 97.8(9) . . ?
N52' P52' P53' 97.9(7) . . ?
N52' P52' P54' 95.4(7) . . ?
P53' P52' P54' 75.9(4) . . ?
N53' P53' N51' 100.8(10) . . ?
N53' P53' P52' 94.5(6) . . ?
N51' P53' P52' 84.8(7) . . ?
N51' P54' N54' 106.0(10) . . ?
N51' P54' P52' 85.0(6) . . ?
N54' P54' P52' 95.7(6) . . ?
C51A N51' P54' 131.5(12) . . ?
C51A N51' P53' 121.9(11) . . ?
P54' N51' P53' 105.7(8) . . ?
N51' C51A C51D 114.1(16) . . ?
N51' C51A C51B 107.7(14) . . ?
C51D C51A C51B 110.8(16) . . ?
N51' C51A C51C 107.8(15) . . ?
C51D C51A C51C 107.2(16) . . ?
C51B C51A C51C 109.2(15) . . ?
C52A N52' P52' 120.9(10) . . ?
C52A N52' P51' 125.9(11) . . ?
P52' N52' P51' 113.1(7) . . ?
N52' C52A C52C 109.7(14) . . ?
N52' C52A C52B 106.2(15) . . ?
C52C C52A C52B 109.4(15) . . ?
N52' C52A C52D 108.8(14) . . ?
C52C C52A C52D 112.5(15) . . ?
C52B C52A C52D 110.0(16) . . ?
C53A N53' P53' 120.3(11) . . ?
C53A N53' P51' 118.2(10) . . ?
P53' N53' P51' 117.5(7) . . ?
N53' C53A C53B 111.3(14) . . ?
N53' C53A C53D 110.3(14) . . ?
C53B C53A C53D 105.8(14) . . ?
N53' C53A C53C 110.2(14) . . ?
C53B C53A C53C 111.1(14) . . ?
C53D C53A C53C 108.0(15) . . ?
C54A N54' P54' 130.3(11) . . ?
C54A N54' P51' 114.3(10) . . ?
P54' N54' P51' 114.4(7) . . ?
N54' C54A C54B 112.2(14) . . ?
N54' C54A C54C 113.7(15) . . ?
C54B C54A C54C 108.3(15) . . ?
N54' C54A C54D 109.2(14) . . ?
C54B C54A C54D 107.3(15) . . ?
C54C C54A C54D 105.7(14) . . ?
N62 P61 N63 96.2(5) . . ?
N62 P61 N64 97.6(4) . . ?
N63 P61 N64 99.6(5) . . ?
N62 P62 P64 97.4(4) . . ?
N62 P62 P63 94.9(4) . . ?
P64 P62 P63 76.18(17) . . ?
N63 P63 N61 106.3(5) . . ?
N63 P63 P62 94.4(3) . . ?
N61 P63 P62 81.7(3) . . ?
N64 P64 N61 106.0(5) . . ?
N64 P64 P62 94.4(3) . . ?
N61 P64 P62 82.5(3) . . ?
C610 N61 P64 125.6(7) . . ?
C610 N61 P63 123.4(7) . . ?
P64 N61 P63 107.7(4) . . ?
N61 C610 C612 109.3(11) . . ?
N61 C610 C611 106.8(10) . . ?
C612 C610 C611 109.3(12) . . ?
N61 C610 C613 110.5(11) . . ?
C612 C610 C613 111.9(12) . . ?
C611 C610 C613 108.9(12) . . ?
C620 N62 P62 124.4(7) . . ?
C620 N62 P61 122.7(7) . . ?
P62 N62 P61 112.7(5) . . ?
N62 C620 C621 112.2(11) . . ?
N62 C620 C622 109.9(11) . . ?
C621 C620 C622 107.7(11) . . ?
N62 C620 C623 109.9(10) . . ?
C621 C620 C623 108.9(11) . . ?
C622 C620 C623 108.0(12) . . ?
C630 N63 P63 123.4(7) . . ?
C630 N63 P61 117.8(7) . . ?
P63 N63 P61 117.0(5) . . ?
N63 C630 C632 111.4(9) . . ?
N63 C630 C633 107.1(10) . . ?
C632 C630 C633 109.4(11) . . ?
N63 C630 C631 112.6(10) . . ?
C632 C630 C631 106.2(10) . . ?
C633 C630 C631 110.3(11) . . ?
C640 N64 P64 121.2(7) . . ?
C640 N64 P61 118.2(6) . . ?
P64 N64 P61 117.1(4) . . ?
N64 C640 C643 109.2(10) . . ?
N64 C640 C642 110.7(10) . . ?
C643 C640 C642 109.0(11) . . ?
N64 C640 C641 112.7(11) . . ?
C643 C640 C641 104.1(11) . . ?
C642 C640 C641 110.8(12) . . ?
N62' P61' N63' 96.9(9) . . ?
N62' P61' N64' 96.9(8) . . ?
N63' P61' N64' 99.7(9) . . ?
N62' P62' P64' 95.7(7) . . ?
N62' P62' P63' 97.7(7) . . ?
P64' P62' P63' 76.3(4) . . ?
N63' P63' N61' 105.1(10) . . ?
N63' P63' P62' 93.1(6) . . ?
N61' P63' P62' 82.8(7) . . ?
N61' P64' N64' 102.9(10) . . ?
N61' P64' P62' 82.8(7) . . ?
N64' P64' P62' 94.6(6) . . ?
C61A N61' P63' 127.6(12) . . ?
C61A N61' P64' 123.7(12) . . ?
P63' N61' P64' 108.7(8) . . ?
N61' C61A C61B 107.5(15) . . ?
N61' C61A C61C 111.0(16) . . ?
C61B C61A C61C 109.3(16) . . ?
N61' C61A C61D 109.5(16) . . ?
C61B C61A C61D 110.3(16) . . ?
C61C C61A C61D 109.3(16) . . ?
C62A N62' P62' 123.6(11) . . ?
C62A N62' P61' 124.1(11) . . ?
P62' N62' P61' 112.3(7) . . ?
N62' C62A C62B 112.7(17) . . ?
N62' C62A C62D 107.1(14) . . ?
C62B C62A C62D 107.6(16) . . ?
N62' C62A C62C 111.1(16) . . ?
C62B C62A C62C 109.5(16) . . ?
C62D C62A C62C 108.7(16) . . ?
C63A N63' P63' 124.5(11) . . ?
C63A N63' P61' 115.5(10) . . ?
P63' N63' P61' 118.2(7) . . ?
N63' C63A C63B 107.5(15) . . ?
N63' C63A C63D 107.8(13) . . ?
C63B C63A C63D 111.2(15) . . ?
N63' C63A C63C 111.4(15) . . ?
C63B C63A C63C 109.4(15) . . ?
C63D C63A C63C 109.6(14) . . ?
C64A N64' P64' 121.6(11) . . ?
C64A N64' P61' 119.5(10) . . ?
P64' N64' P61' 116.4(7) . . ?
N64' C64A C64D 110.3(14) . . ?
N64' C64A C64B 108.5(13) . . ?
C64D C64A C64B 110.0(15) . . ?
N64' C64A C64C 112.1(15) . . ?
C64D C64A C64C 108.4(14) . . ?
C64B C64A C64C 107.6(15) . . ?

_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_theta_full        22.48
_diffrn_measured_fraction_theta_full 0.915
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.079