#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:31:46 +0100 (vie 25 de mar de 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7014511
loop_
_publ_author_name
'Knapp, Caroline M.'
'Large, Joseph S.'
'Rees, Nicholas H.'
'Goicoechea, Jose M.'
_publ_section_title
;
 A versatile salt-metathesis route to heteroatomic clusters derived
 from phosphorus and arsenic Zintl anions.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              735
_journal_page_last               745
_journal_paper_doi               10.1039/c0dt00918k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '6(C18 H36 K N2 O6), 2(In P14), 7(C5 H5 N)'
_chemical_formula_sum            'C143 H251 In2 K6 N19 O36 P28'
_chemical_formula_weight         4144.03
_chemical_name_common            (K(2,2,2-crypt))6(In(P7)2)2*7py
_chemical_name_systematic
;
[K(2,2,2-crypt)]6[In(P7)2]2*7py
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.8600(10)
_cell_angle_beta                 94.3940(10)
_cell_angle_gamma                94.2590(10)
_cell_formula_units_Z            2
_cell_length_a                   15.97760(10)
_cell_length_b                   25.12080(10)
_cell_length_c                   27.1871(2)
_cell_measurement_reflns_used    235366
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      5.097
_cell_volume                     9883.66(13)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            82170
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9374
_exptl_absorpt_correction_T_min  0.7795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4324
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2096
_refine_ls_number_reflns         44881
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+1.9222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                26797
_reflns_number_total             44881
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0DT00918K.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        9883.65(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.348677(13) 0.232971(9) 0.599123(8) 0.03072(6) Uani 1 1 d . . .
P11 P 0.44784(5) 0.32268(3) 0.56268(3) 0.03133(18) Uani 1 1 d . . .
P12 P 0.49061(5) 0.23965(4) 0.56108(3) 0.03221(18) Uani 1 1 d . . .
P13 P 0.31080(5) 0.29221(3) 0.54317(3) 0.03011(18) Uani 1 1 d . . .
P14 P 0.48227(5) 0.32371(4) 0.48825(3) 0.03468(19) Uani 1 1 d . . .
P15 P 0.43554(5) 0.17983(3) 0.47997(3) 0.03286(19) Uani 1 1 d . . .
P16 P 0.31269(5) 0.21510(3) 0.46768(3) 0.03223(18) Uani 1 1 d . . .
P17 P 0.42826(5) 0.23721(4) 0.43496(3) 0.03449(19) Uani 1 1 d . . .
P21 P 0.22365(5) 0.19406(4) 0.66979(3) 0.03192(18) Uani 1 1 d . . .
P22 P 0.34587(5) 0.25147(3) 0.70088(3) 0.03393(19) Uani 1 1 d . . .
P23 P 0.25747(5) 0.13951(3) 0.58872(3) 0.02956(17) Uani 1 1 d . . .
P24 P 0.22782(5) 0.13606(4) 0.70984(4) 0.0399(2) Uani 1 1 d . . .
P25 P 0.43068(5) 0.18455(4) 0.68927(3) 0.03356(19) Uani 1 1 d . . .
P26 P 0.37157(5) 0.10870(3) 0.61171(3) 0.03075(18) Uani 1 1 d . . .
P27 P 0.35023(5) 0.10937(4) 0.69209(3) 0.03364(19) Uani 1 1 d . . .
In2 In 0.847972(13) 0.239332(9) 0.115427(9) 0.03432(6) Uani 1 1 d . . .
P31 P 0.95416(5) 0.33557(3) 0.09117(3) 0.03276(18) Uani 1 1 d . . .
P32 P 0.99263(5) 0.24900(4) 0.08206(3) 0.03608(19) Uani 1 1 d . . .
P33 P 0.81674(5) 0.30749(3) 0.06729(3) 0.03313(19) Uani 1 1 d . . .
P34 P 0.99517(5) 0.34482(3) 0.02154(3) 0.03388(19) Uani 1 1 d . . .
P35 P 0.94032(5) 0.19680(3) -0.00148(4) 0.0365(2) Uani 1 1 d . . .
P36 P 0.82024(5) 0.23598(3) -0.01168(3) 0.03415(19) Uani 1 1 d . . .
P37 P 0.94007(5) 0.26139(3) -0.03884(3) 0.03501(19) Uani 1 1 d . . .
P41 P 0.72180(5) 0.18918(4) 0.17784(3) 0.03522(19) Uani 1 1 d . . .
P42 P 0.84210(6) 0.24729(4) 0.21347(3) 0.0411(2) Uani 1 1 d . . .
P43 P 0.75751(5) 0.14238(3) 0.09523(3) 0.03008(18) Uani 1 1 d . . .
P44 P 0.72846(5) 0.12394(4) 0.20975(4) 0.0427(2) Uani 1 1 d . . .
P45 P 0.93018(5) 0.18111(4) 0.19541(3) 0.0400(2) Uani 1 1 d . . .
P46 P 0.87312(5) 0.11033(3) 0.11412(3) 0.03237(18) Uani 1 1 d . . .
P47 P 0.85221(5) 0.10143(4) 0.19076(4) 0.0390(2) Uani 1 1 d . . .
K1 K 0.70680(4) -0.06813(3) 0.83249(2) 0.02753(14) Uani 1 1 d . . .
K2 K 0.79400(4) 0.08457(3) 0.67328(2) 0.02767(14) Uani 1 1 d . . .
K3 K 0.26651(4) 0.57968(3) 0.17164(3) 0.03557(16) Uani 1 1 d . . .
K4 K 0.37406(4) 0.17267(3) 0.96888(2) 0.02642(14) Uani 1 1 d . . .
K5 K 0.74124(4) 0.41434(3) 0.35404(3) 0.04265(18) Uani 1 1 d . . .
K6 K 0.87840(4) 0.17178(3) 0.46134(2) 0.02822(14) Uani 1 1 d . A .
N11 N 0.53940(16) -0.10427(12) 0.76436(12) 0.0468(5) Uani 1 1 d . . .
N12 N 0.87334(15) -0.03259(12) 0.89967(10) 0.0399(6) Uani 1 1 d . . .
N21 N 0.63313(14) 0.04343(11) 0.60005(10) 0.0343(6) Uani 1 1 d . . .
N22 N 0.95326(16) 0.12570(11) 0.74773(10) 0.0402(6) Uani 1 1 d . . .
N31 N 0.17352(16) 0.52151(11) 0.06130(10) 0.0427(7) Uani 1 1 d . . .
N32 N 0.36244(17) 0.63828(13) 0.28119(11) 0.0517(8) Uani 1 1 d . . .
N41 N 0.22776(15) 0.09475(11) 0.89451(10) 0.0391(6) Uani 1 1 d . . .
N42 N 0.52230(15) 0.24955(10) 1.04455(9) 0.0318(6) Uani 1 1 d . . .
N51 N 0.55425(18) 0.41064(13) 0.33989(14) 0.0598(9) Uani 1 1 d . . .
N52 N 0.92725(17) 0.42164(13) 0.37145(12) 0.0537(8) Uani 1 1 d . . .
N61 N 1.02374(18) 0.25764(15) 0.52914(15) 0.0622(9) Uani 1 1 d D A .
N62 N 0.73554(18) 0.08651(11) 0.39127(10) 0.0443(7) Uani 1 1 d . A .
O11 O 0.57700(11) 0.01140(8) 0.85729(7) 0.0315(5) Uani 1 1 d . . .
O12 O 0.72299(12) 0.03140(8) 0.92983(8) 0.0326(5) Uani 1 1 d . . .
O13 O 0.69973(12) -0.09210(9) 0.72235(8) 0.0352(5) Uani 1 1 d . . .
O14 O 0.85383(12) -0.03904(9) 0.78857(8) 0.0364(5) Uani 1 1 d . . .
O15 O 0.60854(13) -0.17325(8) 0.82105(8) 0.0355(5) Uani 1 1 d . . .
O16 O 0.77637(13) -0.14835(10) 0.86893(9) 0.0426(5) Uani 1 1 d . . .
O21 O 0.64232(12) 0.05842(9) 0.71368(8) 0.0373(5) Uani 1 1 d . . .
O22 O 0.78754(14) 0.12001(9) 0.78588(8) 0.0435(5) Uani 1 1 d . . .
O23 O 0.72918(12) 0.15840(9) 0.62643(8) 0.0341(5) Uani 1 1 d . . .
O24 O 0.89535(12) 0.18455(8) 0.67885(8) 0.0379(5) Uani 1 1 d . . .
O25 O 0.78923(12) -0.01635(8) 0.57808(8) 0.0321(5) Uani 1 1 d . . .
O26 O 0.92562(12) 0.00767(8) 0.65826(8) 0.0339(5) Uani 1 1 d . . .
O31 O 0.09379(14) 0.53901(10) 0.16042(9) 0.0509(6) Uani 1 1 d . . .
O32 O 0.19358(15) 0.57345(11) 0.26052(9) 0.0566(7) Uani 1 1 d . . .
O33 O 0.23742(14) 0.64687(9) 0.11079(9) 0.0486(6) Uani 1 1 d . . .
O34 O 0.29120(15) 0.70274(9) 0.22267(10) 0.0541(6) Uani 1 1 d . . .
O35 O 0.33142(14) 0.48201(9) 0.09162(9) 0.0439(5) Uani 1 1 d . . .
O36 O 0.43249(13) 0.55152(9) 0.18937(9) 0.0465(6) Uani 1 1 d . . .
O41 O 0.21782(14) 0.21749(11) 0.96524(10) 0.0530(6) Uani 1 1 d . . .
O42 O 0.34774(14) 0.27933(9) 1.05351(9) 0.0455(6) Uani 1 1 d . . .
O43 O 0.38658(13) 0.12008(9) 0.85624(8) 0.0360(5) Uani 1 1 d . . .
O44 O 0.50582(11) 0.21430(8) 0.92748(8) 0.0320(5) Uani 1 1 d . . .
O45 O 0.31937(11) 0.06740(8) 0.97805(8) 0.0308(5) Uani 1 1 d . . .
O46 O 0.47758(12) 0.12838(8) 1.02986(8) 0.0313(5) Uani 1 1 d . . .
O51 O 0.66302(16) 0.41686(11) 0.25789(10) 0.0596(7) Uani 1 1 d . . .
O52 O 0.83391(16) 0.40511(10) 0.26984(9) 0.0558(6) Uani 1 1 d . . .
O53 O 0.63840(16) 0.31456(10) 0.34716(9) 0.0536(6) Uani 1 1 d . . .
O54 O 0.81175(16) 0.33158(10) 0.38571(9) 0.0546(6) Uani 1 1 d . . .
O55 O 0.66034(16) 0.50472(10) 0.42933(11) 0.0682(8) Uani 1 1 d . . .
O56 O 0.83542(15) 0.52033(10) 0.43154(10) 0.0561(6) Uani 1 1 d . . .
O61 O 1.0023(2) 0.21406(10) 0.41189(11) 0.0788(9) Uani 1 1 d D . .
O62 O 0.89545(14) 0.10573(11) 0.35163(9) 0.0572(7) Uani 1 1 d D . .
O63 O 0.84875(15) 0.28380(10) 0.53970(9) 0.0520(6) Uani 1 1 d . . .
O64 O 0.72022(12) 0.20996(10) 0.45633(9) 0.0429(6) Uani 1 1 d . . .
O65 O 0.98700(13) 0.13885(11) 0.52659(10) 0.0514(6) Uani 1 1 d . . .
O66 O 0.83276(13) 0.07034(9) 0.48002(8) 0.0381(5) Uani 1 1 d . . .
C101 C 0.49112(19) -0.05333(13) 0.77570(13) 0.0384(8) Uani 1 1 d . . .
H10A H 0.4317 -0.0678 0.7597 0.046 Uiso 1 1 calc R . .
H10B H 0.5146 -0.0294 0.7576 0.046 Uiso 1 1 calc R . .
C102 C 0.49238(18) -0.01485(13) 0.83503(12) 0.0363(7) Uani 1 1 d . . .
H10C H 0.4548 0.0160 0.8398 0.044 Uiso 1 1 calc R . .
H10D H 0.4717 -0.0385 0.8541 0.044 Uiso 1 1 calc R . .
C103 C 0.58081(18) 0.04749(12) 0.91337(11) 0.0304(7) Uani 1 1 d . . .
H10E H 0.5621 0.0236 0.9327 0.036 Uiso 1 1 calc R . .
H10F H 0.5424 0.0781 0.9190 0.036 Uiso 1 1 calc R . .
C104 C 0.66866(19) 0.07551(12) 0.93545(12) 0.0339(7) Uani 1 1 d . . .
H10G H 0.6879 0.0988 0.9157 0.041 Uiso 1 1 calc R . .
H10H H 0.6705 0.1023 0.9742 0.041 Uiso 1 1 calc R . .
C105 C 0.80796(19) 0.05768(15) 0.95054(13) 0.0461(9) Uani 1 1 d . . .
H10I H 0.8091 0.0893 0.9872 0.055 Uiso 1 1 calc R . .
H10J H 0.8306 0.0751 0.9268 0.055 Uiso 1 1 calc R . .
C106 C 0.8613(2) 0.01220(16) 0.95301(13) 0.0508(9) Uani 1 1 d . . .
H10K H 0.9174 0.0318 0.9727 0.061 Uiso 1 1 calc R . .
H10L H 0.8348 -0.0074 0.9740 0.061 Uiso 1 1 calc R . .
C107 C 0.5535(2) -0.12918(13) 0.70670(11) 0.0368(7) Uani 1 1 d . . .
H10M H 0.4997 -0.1328 0.6844 0.044 Uiso 1 1 calc R . .
H10N H 0.5702 -0.1691 0.6968 0.044 Uiso 1 1 calc R . .
C108 C 0.6202(2) -0.09325(14) 0.69338(12) 0.0388(8) Uani 1 1 d . . .
H10O H 0.6241 -0.1107 0.6539 0.047 Uiso 1 1 calc R . .
H10P H 0.6052 -0.0529 0.7039 0.047 Uiso 1 1 calc R . .
C109 C 0.7673(2) -0.06721(14) 0.70437(12) 0.0403(8) Uani 1 1 d . . .
H10Q H 0.7612 -0.0255 0.7132 0.048 Uiso 1 1 calc R . .
H10R H 0.7657 -0.0880 0.6646 0.048 Uiso 1 1 calc R . .
C110 C 0.8494(2) -0.07197(14) 0.73110(13) 0.0409(8) Uani 1 1 d . . .
H11A H 0.8549 -0.1136 0.7229 0.049 Uiso 1 1 calc R . .
H11B H 0.8965 -0.0567 0.7170 0.049 Uiso 1 1 calc R . .
C111 C 0.93262(19) -0.04271(16) 0.81493(14) 0.0457(9) Uani 1 1 d . . .
H11C H 0.9797 -0.0270 0.8012 0.055 Uiso 1 1 calc R . .
H11D H 0.9390 -0.0842 0.8071 0.055 Uiso 1 1 calc R . .
C112 C 0.93547(19) -0.00822(16) 0.87467(14) 0.0469(9) Uani 1 1 d . . .
H11E H 0.9928 -0.0067 0.8921 0.056 Uiso 1 1 calc R . .
H11F H 0.9250 0.0325 0.8817 0.056 Uiso 1 1 calc R . .
C113 C 0.49105(18) -0.14891(13) 0.77657(12) 0.0354(7) Uani 1 1 d . . .
H11G H 0.4417 -0.1670 0.7487 0.042 Uiso 1 1 calc R . .
H11H H 0.4694 -0.1293 0.8119 0.042 Uiso 1 1 calc R . .
C114 C 0.5410(2) -0.19665(13) 0.77855(13) 0.0396(8) Uani 1 1 d . . .
H11I H 0.5034 -0.2263 0.7843 0.048 Uiso 1 1 calc R . .
H11J H 0.5637 -0.2163 0.7436 0.048 Uiso 1 1 calc R . .
C115 C 0.6576(2) -0.21743(14) 0.82319(15) 0.0476(9) Uani 1 1 d . . .
H11K H 0.6874 -0.2328 0.7905 0.057 Uiso 1 1 calc R . .
H11L H 0.6201 -0.2503 0.8239 0.057 Uiso 1 1 calc R . .
C116 C 0.7200(2) -0.19291(15) 0.87216(15) 0.0477(9) Uani 1 1 d . . .
H11M H 0.6905 -0.1764 0.9049 0.057 Uiso 1 1 calc R . .
H11N H 0.7518 -0.2242 0.8747 0.057 Uiso 1 1 calc R . .
C117 C 0.8386(2) -0.12319(17) 0.91521(14) 0.0501(9) Uani 1 1 d . . .
H11O H 0.8650 -0.1547 0.9215 0.060 Uiso 1 1 calc R . .
H11P H 0.8116 -0.1003 0.9477 0.060 Uiso 1 1 calc R . .
C118 C 0.9051(2) -0.08375(16) 0.90576(15) 0.0501(9) Uani 1 1 d . . .
H11Q H 0.9505 -0.0695 0.9365 0.060 Uiso 1 1 calc R . .
H11R H 0.9304 -0.1070 0.8727 0.060 Uiso 1 1 calc R . .
C201 C 0.56955(19) 0.01895(15) 0.62405(14) 0.0461(9) Uani 1 1 d . . .
H20A H 0.5828 -0.0204 0.6199 0.055 Uiso 1 1 calc R . .
H20B H 0.5134 0.0141 0.6036 0.055 Uiso 1 1 calc R . .
C202 C 0.5646(2) 0.05563(16) 0.68262(15) 0.0494(9) Uani 1 1 d . . .
H20C H 0.5534 0.0956 0.6876 0.059 Uiso 1 1 calc R . .
H20D H 0.5176 0.0384 0.6952 0.059 Uiso 1 1 calc R . .
C203 C 0.6384(2) 0.09355(14) 0.76929(14) 0.0492(9) Uani 1 1 d . . .
H20E H 0.5898 0.0776 0.7817 0.059 Uiso 1 1 calc R . .
H20F H 0.6297 0.1340 0.7743 0.059 Uiso 1 1 calc R . .
C204 C 0.7178(2) 0.09462(15) 0.80209(14) 0.0534(10) Uani 1 1 d . . .
H20G H 0.7135 0.1178 0.8410 0.064 Uiso 1 1 calc R . .
H20H H 0.7268 0.0542 0.7969 0.064 Uiso 1 1 calc R . .
C205 C 0.8642(2) 0.12533(16) 0.81909(14) 0.0576(10) Uani 1 1 d . . .
H20I H 0.8786 0.0859 0.8141 0.069 Uiso 1 1 calc R . .
H20J H 0.8570 0.1475 0.8577 0.069 Uiso 1 1 calc R . .
C206 C 0.9343(2) 0.15675(16) 0.80364(14) 0.0557(10) Uani 1 1 d . . .
H20K H 0.9186 0.1958 0.8085 0.067 Uiso 1 1 calc R . .
H20L H 0.9860 0.1628 0.8286 0.067 Uiso 1 1 calc R . .
C207 C 0.60146(19) 0.09233(14) 0.59057(13) 0.0405(8) Uani 1 1 d . . .
H20M H 0.5749 0.1169 0.6226 0.049 Uiso 1 1 calc R . .
H20N H 0.5570 0.0762 0.5592 0.049 Uiso 1 1 calc R . .
C208 C 0.66835(19) 0.13057(15) 0.57987(13) 0.0406(8) Uani 1 1 d . . .
H20O H 0.6965 0.1064 0.5484 0.049 Uiso 1 1 calc R . .
H20P H 0.6419 0.1606 0.5712 0.049 Uiso 1 1 calc R . .
C209 C 0.79075(19) 0.19746(13) 0.61885(13) 0.0373(7) Uani 1 1 d . . .
H20Q H 0.7626 0.2270 0.6102 0.045 Uiso 1 1 calc R . .
H20R H 0.8219 0.1754 0.5882 0.045 Uiso 1 1 calc R . .
C210 C 0.8509(2) 0.22735(14) 0.66932(14) 0.0449(8) Uani 1 1 d . . .
H21A H 0.8914 0.2568 0.6654 0.054 Uiso 1 1 calc R . .
H21B H 0.8195 0.2478 0.7004 0.054 Uiso 1 1 calc R . .
C211 C 0.9604(2) 0.21173(14) 0.72312(15) 0.0482(9) Uani 1 1 d . . .
H21C H 0.9356 0.2353 0.7563 0.058 Uiso 1 1 calc R . .
H21D H 1.0009 0.2383 0.7153 0.058 Uiso 1 1 calc R . .
C212 C 1.0056(2) 0.16541(15) 0.73177(15) 0.0493(9) Uani 1 1 d . . .
H21E H 1.0286 0.1417 0.6979 0.059 Uiso 1 1 calc R . .
H21F H 1.0540 0.1849 0.7601 0.059 Uiso 1 1 calc R . .
C213 C 0.6503(2) -0.00264(15) 0.54863(13) 0.0473(9) Uani 1 1 d . . .
H21G H 0.6777 0.0161 0.5273 0.057 Uiso 1 1 calc R . .
H21H H 0.5959 -0.0243 0.5277 0.057 Uiso 1 1 calc R . .
C214 C 0.7057(2) -0.04565(13) 0.55530(13) 0.0407(8) Uani 1 1 d . . .
H21I H 0.6820 -0.0621 0.5795 0.049 Uiso 1 1 calc R . .
H21J H 0.7081 -0.0783 0.5197 0.049 Uiso 1 1 calc R . .
C215 C 0.84726(19) -0.05808(13) 0.57460(12) 0.0355(7) Uani 1 1 d . . .
H21K H 0.8519 -0.0831 0.5361 0.043 Uiso 1 1 calc R . .
H21L H 0.8267 -0.0836 0.5920 0.043 Uiso 1 1 calc R . .
C216 C 0.93126(18) -0.02628(13) 0.60236(12) 0.0349(7) Uani 1 1 d . . .
H21M H 0.9726 -0.0547 0.5986 0.042 Uiso 1 1 calc R . .
H21N H 0.9512 -0.0003 0.5853 0.042 Uiso 1 1 calc R . .
C217 C 1.0075(2) 0.03411(15) 0.68677(16) 0.0539(10) Uani 1 1 d . . .
H21O H 1.0359 0.0559 0.6682 0.065 Uiso 1 1 calc R . .
H21P H 1.0425 0.0033 0.6870 0.065 Uiso 1 1 calc R . .
C218 C 0.9988(2) 0.07507(15) 0.74363(15) 0.0562(10) Uani 1 1 d . . .
H21Q H 0.9684 0.0530 0.7612 0.067 Uiso 1 1 calc R . .
H21R H 1.0559 0.0899 0.7638 0.067 Uiso 1 1 calc R . .
C301 C 0.0824(2) 0.51272(16) 0.06515(15) 0.0555(10) Uani 1 1 d . . .
H30A H 0.0546 0.4826 0.0301 0.067 Uiso 1 1 calc R . .
H30B H 0.0582 0.5498 0.0714 0.067 Uiso 1 1 calc R . .
C302 C 0.0619(2) 0.49416(15) 0.10909(15) 0.0545(10) Uani 1 1 d . . .
H30C H -0.0002 0.4859 0.1072 0.065 Uiso 1 1 calc R . .
H30D H 0.0872 0.4578 0.1041 0.065 Uiso 1 1 calc R . .
C303 C 0.0660(2) 0.52631(17) 0.20324(16) 0.0627(11) Uani 1 1 d . . .
H30E H 0.0827 0.4879 0.1999 0.075 Uiso 1 1 calc R . .
H30F H 0.0036 0.5240 0.2011 0.075 Uiso 1 1 calc R . .
C304 C 0.1046(2) 0.57343(19) 0.25664(16) 0.0681(12) Uani 1 1 d . . .
H30G H 0.0899 0.6120 0.2594 0.082 Uiso 1 1 calc R . .
H30H H 0.0824 0.5661 0.2866 0.082 Uiso 1 1 calc R . .
C305 C 0.2322(2) 0.6091(2) 0.31391(15) 0.0701(12) Uani 1 1 d . . .
H30I H 0.2133 0.5925 0.3392 0.084 Uiso 1 1 calc R . .
H30J H 0.2150 0.6490 0.3256 0.084 Uiso 1 1 calc R . .
C306 C 0.3278(3) 0.6120(2) 0.31545(16) 0.0739(13) Uani 1 1 d . . .
H30K H 0.3535 0.6350 0.3533 0.089 Uiso 1 1 calc R . .
H30L H 0.3440 0.5718 0.3039 0.089 Uiso 1 1 calc R . .
C307 C 0.1889(2) 0.55861(16) 0.03200(14) 0.0530(9) Uani 1 1 d . . .
H30M H 0.1496 0.5430 -0.0019 0.064 Uiso 1 1 calc R . .
H30N H 0.2472 0.5561 0.0220 0.064 Uiso 1 1 calc R . .
C308 C 0.1778(2) 0.62209(16) 0.06359(15) 0.0585(10) Uani 1 1 d . . .
H30O H 0.1860 0.6439 0.0407 0.070 Uiso 1 1 calc R . .
H30P H 0.1198 0.6253 0.0741 0.070 Uiso 1 1 calc R . .
C309 C 0.2210(3) 0.70508(16) 0.14389(18) 0.0724(12) Uani 1 1 d . . .
H30Q H 0.1663 0.7037 0.1584 0.087 Uiso 1 1 calc R . .
H30R H 0.2170 0.7280 0.1217 0.087 Uiso 1 1 calc R . .
C310 C 0.2879(3) 0.73342(17) 0.18832(19) 0.0734(12) Uani 1 1 d . . .
H31A H 0.3427 0.7341 0.1738 0.088 Uiso 1 1 calc R . .
H31B H 0.2776 0.7744 0.2096 0.088 Uiso 1 1 calc R . .
C311 C 0.3594(2) 0.72781(16) 0.26398(16) 0.0622(11) Uani 1 1 d . . .
H31C H 0.3573 0.7706 0.2826 0.075 Uiso 1 1 calc R . .
H31D H 0.4133 0.7214 0.2479 0.075 Uiso 1 1 calc R . .
C312 C 0.3558(2) 0.70164(17) 0.30326(15) 0.0641(12) Uani 1 1 d . . .
H31E H 0.3018 0.7088 0.3191 0.077 Uiso 1 1 calc R . .
H31F H 0.4021 0.7219 0.3330 0.077 Uiso 1 1 calc R . .
C313 C 0.2040(2) 0.46447(15) 0.03263(14) 0.0525(9) Uani 1 1 d . . .
H31G H 0.1816 0.4490 -0.0061 0.063 Uiso 1 1 calc R . .
H31H H 0.1808 0.4369 0.0472 0.063 Uiso 1 1 calc R . .
C314 C 0.2986(2) 0.46589(15) 0.03695(13) 0.0499(9) Uani 1 1 d . . .
H31I H 0.3141 0.4268 0.0140 0.060 Uiso 1 1 calc R . .
H31J H 0.3231 0.4945 0.0239 0.060 Uiso 1 1 calc R . .
C315 C 0.4208(2) 0.48394(15) 0.09698(14) 0.0468(9) Uani 1 1 d . . .
H31K H 0.4460 0.5151 0.0872 0.056 Uiso 1 1 calc R . .
H31L H 0.4373 0.4460 0.0720 0.056 Uiso 1 1 calc R . .
C316 C 0.4530(2) 0.49598(15) 0.15374(14) 0.0496(9) Uani 1 1 d . . .
H31M H 0.4273 0.4651 0.1636 0.059 Uiso 1 1 calc R . .
H31N H 0.5150 0.4955 0.1570 0.059 Uiso 1 1 calc R . .
C317 C 0.4677(2) 0.56737(18) 0.24359(15) 0.0623(11) Uani 1 1 d . . .
H31O H 0.5290 0.5637 0.2447 0.075 Uiso 1 1 calc R . .
H31P H 0.4408 0.5405 0.2578 0.075 Uiso 1 1 calc R . .
C318 C 0.4539(2) 0.62939(18) 0.27836(15) 0.0621(11) Uani 1 1 d . . .
H31Q H 0.4819 0.6404 0.3155 0.075 Uiso 1 1 calc R . .
H31R H 0.4810 0.6558 0.2638 0.075 Uiso 1 1 calc R . .
C401 C 0.1627(2) 0.13016(18) 0.88819(17) 0.0603(11) Uani 1 1 d . . .
H40A H 0.1099 0.1039 0.8699 0.072 Uiso 1 1 calc R . .
H40B H 0.1808 0.1489 0.8644 0.072 Uiso 1 1 calc R . .
C402 C 0.1441(2) 0.17668(19) 0.94018(19) 0.0673(12) Uani 1 1 d . . .
H40C H 0.0973 0.1972 0.9330 0.081 Uiso 1 1 calc R . .
H40D H 0.1265 0.1587 0.9647 0.081 Uiso 1 1 calc R . .
C403 C 0.2030(2) 0.26085(19) 1.01634(16) 0.0623(11) Uani 1 1 d . . .
H40E H 0.1923 0.2423 1.0415 0.075 Uiso 1 1 calc R . .
H40F H 0.1527 0.2799 1.0118 0.075 Uiso 1 1 calc R . .
C404 C 0.2778(3) 0.30484(16) 1.03864(16) 0.0590(11) Uani 1 1 d . . .
H40G H 0.2930 0.3194 1.0113 0.071 Uiso 1 1 calc R . .
H40H H 0.2648 0.3385 1.0709 0.071 Uiso 1 1 calc R . .
C405 C 0.4185(2) 0.32176(14) 1.07880(15) 0.0551(10) Uani 1 1 d . . .
H40I H 0.4039 0.3528 1.1124 0.066 Uiso 1 1 calc R . .
H40J H 0.4346 0.3402 1.0544 0.066 Uiso 1 1 calc R . .
C406 C 0.4913(2) 0.29328(14) 1.09198(13) 0.0468(9) Uani 1 1 d . . .
H40K H 0.5384 0.3241 1.1127 0.056 Uiso 1 1 calc R . .
H40L H 0.4736 0.2742 1.1156 0.056 Uiso 1 1 calc R . .
C407 C 0.2551(2) 0.05981(15) 0.84180(13) 0.0494(9) Uani 1 1 d . . .
H40M H 0.2045 0.0405 0.8152 0.059 Uiso 1 1 calc R . .
H40N H 0.2866 0.0287 0.8451 0.059 Uiso 1 1 calc R . .
C408 C 0.3100(2) 0.09503(16) 0.82056(13) 0.0507(9) Uani 1 1 d . . .
H40O H 0.3233 0.0695 0.7840 0.061 Uiso 1 1 calc R . .
H40P H 0.2793 0.1266 0.8175 0.061 Uiso 1 1 calc R . .
C409 C 0.4353(2) 0.15789(14) 0.83876(12) 0.0407(8) Uani 1 1 d . . .
H40Q H 0.4045 0.1916 0.8417 0.049 Uiso 1 1 calc R . .
H40R H 0.4442 0.1363 0.8004 0.049 Uiso 1 1 calc R . .
C410 C 0.51846(19) 0.17933(14) 0.87281(12) 0.0392(8) Uani 1 1 d . . .
H41A H 0.5482 0.1456 0.8713 0.047 Uiso 1 1 calc R . .
H41B H 0.5539 0.2029 0.8589 0.047 Uiso 1 1 calc R . .
C411 C 0.58436(18) 0.23934(14) 0.96030(12) 0.0370(7) Uani 1 1 d . . .
H41C H 0.6180 0.2617 0.9443 0.044 Uiso 1 1 calc R . .
H41D H 0.6168 0.2079 0.9618 0.044 Uiso 1 1 calc R . .
C412 C 0.56895(19) 0.27932(13) 1.01636(12) 0.0372(7) Uani 1 1 d . . .
H41E H 0.6240 0.2982 1.0381 0.045 Uiso 1 1 calc R . .
H41F H 0.5367 0.3106 1.0142 0.045 Uiso 1 1 calc R . .
C413 C 0.19423(19) 0.05600(15) 0.91878(14) 0.0439(8) Uani 1 1 d . . .
H41G H 0.1503 0.0262 0.8922 0.053 Uiso 1 1 calc R . .
H41H H 0.1667 0.0795 0.9508 0.053 Uiso 1 1 calc R . .
C414 C 0.26008(19) 0.02526(13) 0.93588(13) 0.0389(8) Uani 1 1 d . . .
H41I H 0.2328 -0.0025 0.9489 0.047 Uiso 1 1 calc R . .
H41J H 0.2897 0.0027 0.9046 0.047 Uiso 1 1 calc R . .
C415 C 0.38491(18) 0.03910(12) 0.99198(12) 0.0335(7) Uani 1 1 d . . .
H41K H 0.4190 0.0231 0.9614 0.040 Uiso 1 1 calc R . .
H41L H 0.3602 0.0061 0.9994 0.040 Uiso 1 1 calc R . .
C416 C 0.43977(18) 0.08205(13) 1.04097(12) 0.0350(7) Uani 1 1 d . . .
H41M H 0.4055 0.0981 1.0714 0.042 Uiso 1 1 calc R . .
H41N H 0.4843 0.0621 1.0516 0.042 Uiso 1 1 calc R . .
C417 C 0.53087(19) 0.16968(14) 1.07610(13) 0.0390(8) Uani 1 1 d . . .
H41O H 0.5716 0.1492 1.0893 0.047 Uiso 1 1 calc R . .
H41P H 0.4963 0.1896 1.1055 0.047 Uiso 1 1 calc R . .
C418 C 0.57795(18) 0.21422(13) 1.06121(13) 0.0368(7) Uani 1 1 d . . .
H41Q H 0.6182 0.2407 1.0927 0.044 Uiso 1 1 calc R . .
H41R H 0.6112 0.1936 1.0312 0.044 Uiso 1 1 calc R . .
C501 C 0.5332(3) 0.4309(2) 0.2972(2) 0.0827(15) Uani 1 1 d . . .
H50A H 0.5493 0.4738 0.3122 0.099 Uiso 1 1 calc R . .
H50B H 0.4712 0.4236 0.2873 0.099 Uiso 1 1 calc R . .
C502 C 0.5749(3) 0.4026(2) 0.24661(19) 0.0796(14) Uani 1 1 d . . .
H50C H 0.5609 0.3596 0.2317 0.096 Uiso 1 1 calc R . .
H50D H 0.5533 0.4162 0.2191 0.096 Uiso 1 1 calc R . .
C503 C 0.7058(3) 0.38670(19) 0.21274(17) 0.0726(12) Uani 1 1 d . . .
H50E H 0.6793 0.3908 0.1805 0.087 Uiso 1 1 calc R . .
H50F H 0.7009 0.3445 0.2051 0.087 Uiso 1 1 calc R . .
C504 C 0.7960(3) 0.41036(18) 0.22333(15) 0.0649(11) Uani 1 1 d . . .
H50G H 0.8253 0.3885 0.1916 0.078 Uiso 1 1 calc R . .
H50H H 0.8012 0.4521 0.2292 0.078 Uiso 1 1 calc R . .
C505 C 0.9235(3) 0.41723(19) 0.27725(16) 0.0665(11) Uani 1 1 d . . .
H50I H 0.9400 0.4599 0.2904 0.080 Uiso 1 1 calc R . .
H50J H 0.9464 0.3972 0.2424 0.080 Uiso 1 1 calc R . .
C506 C 0.9590(2) 0.39571(19) 0.31822(16) 0.0679(11) Uani 1 1 d . . .
H50K H 0.9453 0.3526 0.3032 0.082 Uiso 1 1 calc R . .
H50L H 1.0213 0.4044 0.3235 0.082 Uiso 1 1 calc R . .
C507 C 0.5157(2) 0.35052(17) 0.32393(17) 0.0649(11) Uani 1 1 d . . .
H50M H 0.5212 0.3277 0.2852 0.078 Uiso 1 1 calc R . .
H50N H 0.4546 0.3511 0.3278 0.078 Uiso 1 1 calc R . .
C508 C 0.5530(2) 0.31993(17) 0.35571(16) 0.0617(11) Uani 1 1 d . . .
H50O H 0.5488 0.3425 0.3947 0.074 Uiso 1 1 calc R . .
H50P H 0.5215 0.2806 0.3442 0.074 Uiso 1 1 calc R . .
C509 C 0.6744(3) 0.28080(17) 0.37201(16) 0.0623(11) Uani 1 1 d . . .
H50Q H 0.6424 0.2412 0.3573 0.075 Uiso 1 1 calc R . .
H50R H 0.6711 0.2995 0.4115 0.075 Uiso 1 1 calc R . .
C510 C 0.7651(3) 0.27572(16) 0.36178(15) 0.0615(11) Uani 1 1 d . . .
H51A H 0.7889 0.2498 0.3772 0.074 Uiso 1 1 calc R . .
H51B H 0.7687 0.2582 0.3223 0.074 Uiso 1 1 calc R . .
C511 C 0.8992(3) 0.32736(19) 0.38121(16) 0.0675(12) Uani 1 1 d . . .
H51C H 0.9075 0.3054 0.3428 0.081 Uiso 1 1 calc R . .
H51D H 0.9209 0.3058 0.4020 0.081 Uiso 1 1 calc R . .
C512 C 0.9472(3) 0.3878(2) 0.40270(17) 0.0698(12) Uani 1 1 d . . .
H51E H 0.9354 0.4099 0.4404 0.084 Uiso 1 1 calc R . .
H51F H 1.0085 0.3839 0.4037 0.084 Uiso 1 1 calc R . .
C513 C 0.5255(3) 0.44808(19) 0.3923(2) 0.0880(16) Uani 1 1 d . . .
H51G H 0.5324 0.4288 0.4175 0.106 Uiso 1 1 calc R . .
H51H H 0.4646 0.4515 0.3863 0.106 Uiso 1 1 calc R . .
C514 C 0.5737(3) 0.50912(19) 0.4184(2) 0.0904(16) Uani 1 1 d . . .
H51I H 0.5669 0.5290 0.3937 0.108 Uiso 1 1 calc R . .
H51J H 0.5510 0.5326 0.4525 0.108 Uiso 1 1 calc R . .
C515 C 0.7069(3) 0.56148(15) 0.45441(18) 0.0684(12) Uani 1 1 d . . .
H51K H 0.6784 0.5870 0.4850 0.082 Uiso 1 1 calc R . .
H51L H 0.7091 0.5793 0.4279 0.082 Uiso 1 1 calc R . .
C516 C 0.7936(3) 0.55715(16) 0.47436(16) 0.0665(11) Uani 1 1 d . . .
H51M H 0.8256 0.5967 0.4914 0.080 Uiso 1 1 calc R . .
H51N H 0.7913 0.5413 0.5022 0.080 Uiso 1 1 calc R . .
C517 C 0.9198(2) 0.51810(18) 0.44882(16) 0.0694(12) Uani 1 1 d . . .
H51O H 0.9213 0.5001 0.4752 0.083 Uiso 1 1 calc R . .
H51P H 0.9495 0.5583 0.4671 0.083 Uiso 1 1 calc R . .
C518 C 0.9638(2) 0.48271(18) 0.40109(17) 0.0718(12) Uani 1 1 d . . .
H51Q H 0.9630 0.5019 0.3757 0.086 Uiso 1 1 calc R . .
H51R H 1.0237 0.4834 0.4141 0.086 Uiso 1 1 calc R . .
C601 C 1.0675(3) 0.2835(2) 0.4981(2) 0.0933(13) Uani 1 1 d D . .
H60A H 1.0336 0.3126 0.4929 0.112 Uiso 1 1 calc R A .
H60B H 1.1223 0.3045 0.5190 0.112 Uiso 1 1 calc R . .
C602 C 1.0826(3) 0.2410(2) 0.4461(2) 0.0933(13) Uani 1 1 d DU A .
H60C H 1.1135 0.2103 0.4508 0.112 Uiso 1 1 calc R . .
H60D H 1.1179 0.2603 0.4283 0.112 Uiso 1 1 calc R . .
C605 C 0.8185(2) 0.08285(15) 0.31655(13) 0.0492(9) Uani 1 1 d D A .
H60I H 0.8303 0.0566 0.2799 0.059 Uiso 1 1 calc R . .
H60J H 0.7898 0.1153 0.3138 0.059 Uiso 1 1 calc R . .
C606 C 0.7623(3) 0.04934(16) 0.33874(13) 0.0631(11) Uani 1 1 d . . .
H60K H 0.7115 0.0300 0.3123 0.076 Uiso 1 1 calc R A .
H60L H 0.7928 0.0183 0.3430 0.076 Uiso 1 1 calc R . .
C607 C 0.9943(3) 0.3051(2) 0.5739(2) 0.0875(15) Uani 1 1 d . . .
H60M H 1.0406 0.3376 0.5905 0.105 Uiso 1 1 calc R A .
H60N H 0.9806 0.2909 0.6018 0.105 Uiso 1 1 calc R . .
C608 C 0.9186(3) 0.32778(16) 0.55728(18) 0.0759(13) Uani 1 1 d . A .
H60O H 0.9055 0.3627 0.5883 0.091 Uiso 1 1 calc R . .
H60P H 0.9302 0.3395 0.5276 0.091 Uiso 1 1 calc R . .
C609 C 0.7757(3) 0.30415(17) 0.52272(15) 0.0632(12) Uani 1 1 d . A .
H60Q H 0.7872 0.3153 0.4927 0.076 Uiso 1 1 calc R . .
H60R H 0.7617 0.3393 0.5531 0.076 Uiso 1 1 calc R . .
C610 C 0.7036(2) 0.25778(19) 0.50463(15) 0.0594(11) Uani 1 1 d . A .
H61A H 0.6953 0.2439 0.5334 0.071 Uiso 1 1 calc R . .
H61B H 0.6513 0.2735 0.4972 0.071 Uiso 1 1 calc R . .
C611 C 0.6481(2) 0.16807(19) 0.43391(17) 0.0606(11) Uani 1 1 d . A .
H61C H 0.5999 0.1867 0.4254 0.073 Uiso 1 1 calc R . .
H61D H 0.6323 0.1523 0.4604 0.073 Uiso 1 1 calc R . .
C612 C 0.6674(2) 0.11917(18) 0.38319(16) 0.0618(11) Uani 1 1 d . . .
H61E H 0.6155 0.0914 0.3665 0.074 Uiso 1 1 calc R A .
H61F H 0.6829 0.1358 0.3573 0.074 Uiso 1 1 calc R . .
C613 C 1.0818(2) 0.22602(15) 0.55044(15) 0.0468(5) Uani 1 1 d U . .
H61G H 1.1155 0.2034 0.5215 0.056 Uiso 1 1 calc R A .
H61H H 1.1216 0.2552 0.5807 0.056 Uiso 1 1 calc R . .
C614 C 1.0372(2) 0.1853(2) 0.56990(19) 0.0736(13) Uani 1 1 d . A .
H61I H 1.0792 0.1692 0.5871 0.088 Uiso 1 1 calc R . .
H61J H 1.0009 0.2071 0.5975 0.088 Uiso 1 1 calc R . .
C615 C 0.9570(2) 0.09403(16) 0.54224(15) 0.0507(10) Uani 1 1 d . A .
H61K H 0.9246 0.1107 0.5736 0.061 Uiso 1 1 calc R . .
H61L H 1.0055 0.0774 0.5533 0.061 Uiso 1 1 calc R . .
C616 C 0.9017(2) 0.04682(15) 0.49596(14) 0.0482(9) Uani 1 1 d . A .
H61M H 0.9347 0.0291 0.4651 0.058 Uiso 1 1 calc R . .
H61N H 0.8808 0.0157 0.5070 0.058 Uiso 1 1 calc R . .
C617 C 0.7761(2) 0.02461(14) 0.43886(13) 0.0527(10) Uani 1 1 d . A .
H61O H 0.7522 -0.0026 0.4536 0.063 Uiso 1 1 calc R . .
H61P H 0.8071 0.0022 0.4083 0.063 Uiso 1 1 calc R . .
C618 C 0.7062(2) 0.05014(15) 0.41919(14) 0.0544(10) Uani 1 1 d . . .
H61Q H 0.6639 0.0179 0.3940 0.065 Uiso 1 1 calc R A .
H61R H 0.6778 0.0744 0.4504 0.065 Uiso 1 1 calc R . .
C603 C 1.0292(3) 0.1723(2) 0.3658(2) 0.0377(13) Uani 0.594(7) 1 d PD A 1
H60E H 1.0557 0.1418 0.3738 0.045 Uiso 0.594(7) 1 calc PR A 1
H60F H 1.0694 0.1904 0.3495 0.045 Uiso 0.594(7) 1 calc PR A 1
C604 C 0.9453(3) 0.1472(3) 0.3291(2) 0.0377(13) Uani 0.594(7) 1 d PDU A 1
H60G H 0.9557 0.1244 0.2912 0.045 Uiso 0.594(7) 1 calc PR A 1
H60H H 0.9119 0.1793 0.3302 0.045 Uiso 0.594(7) 1 calc PR A 1
C3A C 0.9711(9) 0.1801(4) 0.3462(4) 0.0788(9) Uani 0.406(7) 1 d PDU A 2
H3A1 H 0.9158 0.1918 0.3379 0.095 Uiso 0.406(7) 1 calc PR A 2
H3A2 H 1.0125 0.1916 0.3259 0.095 Uiso 0.406(7) 1 calc PR A 2
C4A C 0.9639(5) 0.1181(4) 0.3296(3) 0.0572(7) Uani 0.406(7) 1 d PDU A 2
H4A1 H 0.9551 0.0974 0.2896 0.069 Uiso 0.406(7) 1 calc PR A 2
H4A2 H 1.0154 0.1063 0.3432 0.069 Uiso 0.406(7) 1 calc PR A 2
N1R N 0.1476(3) 0.3299(3) 0.3495(2) 0.1227(17) Uani 1 1 d . . .
C1R C 0.1199(3) 0.2831(2) 0.3054(2) 0.0821(14) Uani 1 1 d . . .
H1R H 0.0663 0.2821 0.2871 0.099 Uiso 1 1 calc R . .
C2R C 0.1613(4) 0.2376(2) 0.2850(2) 0.0953(17) Uani 1 1 d . . .
H2R H 0.1386 0.2057 0.2521 0.114 Uiso 1 1 calc R . .
C3R C 0.2363(5) 0.2354(3) 0.3104(4) 0.137(4) Uani 1 1 d . . .
H3R H 0.2658 0.2019 0.2967 0.165 Uiso 1 1 calc R . .
C4R C 0.2679(4) 0.2832(6) 0.3564(5) 0.168(5) Uani 1 1 d . . .
H4R H 0.3206 0.2838 0.3754 0.202 Uiso 1 1 calc R . .
C5R C 0.2237(6) 0.3296(4) 0.3746(2) 0.150(3) Uani 1 1 d . . .
H5R H 0.2468 0.3632 0.4062 0.180 Uiso 1 1 calc R . .
N1S N 0.4356(2) 0.35945(14) 0.95841(12) 0.0558(8) Uani 1 1 d . . .
C1S C 0.3829(3) 0.32800(18) 0.91418(16) 0.0639(11) Uani 1 1 d . . .
H1S H 0.3278 0.3151 0.9189 0.077 Uiso 1 1 calc R . .
C2S C 0.4013(3) 0.31281(17) 0.86282(16) 0.0606(11) Uani 1 1 d . . .
H2S H 0.3603 0.2904 0.8329 0.073 Uiso 1 1 calc R . .
C3S C 0.4787(3) 0.33003(19) 0.85504(18) 0.0695(12) Uani 1 1 d . . .
H3S H 0.4933 0.3203 0.8194 0.083 Uiso 1 1 calc R . .
C4S C 0.5371(3) 0.36234(19) 0.8998(2) 0.0739(13) Uani 1 1 d . . .
H4S H 0.5929 0.3742 0.8955 0.089 Uiso 1 1 calc R . .
C5S C 0.5121(3) 0.37699(15) 0.95154(17) 0.0563(10) Uani 1 1 d . . .
H5S H 0.5510 0.4001 0.9824 0.068 Uiso 1 1 calc R . .
N1T N 0.1069(3) 0.42532(17) 0.69117(16) 0.0911(12) Uani 1 1 d . . .
C1T C 0.1165(4) 0.3827(2) 0.7074(2) 0.1002(17) Uani 1 1 d . . .
H1T H 0.0694 0.3668 0.7183 0.120 Uiso 1 1 calc R . .
C2T C 0.1926(4) 0.3610(3) 0.7088(3) 0.116(2) Uani 1 1 d . . .
H2T H 0.1962 0.3293 0.7191 0.139 Uiso 1 1 calc R . .
C3T C 0.2621(4) 0.3838(2) 0.6960(2) 0.1045(19) Uani 1 1 d . . .
H3T H 0.3151 0.3698 0.6989 0.125 Uiso 1 1 calc R . .
C4T C 0.2551(4) 0.4259(2) 0.6791(2) 0.0987(17) Uani 1 1 d . . .
H4T H 0.3025 0.4424 0.6689 0.118 Uiso 1 1 calc R . .
C5T C 0.1765(4) 0.4453(2) 0.6768(2) 0.1005(17) Uani 1 1 d . . .
H5T H 0.1718 0.4751 0.6639 0.121 Uiso 1 1 calc R . .
N1U N 0.2978(4) 0.4027(5) 0.2501(3) 0.172(3) Uani 1 1 d . . .
C1U C 0.2346(6) 0.3576(4) 0.2396(3) 0.132(3) Uani 1 1 d . . .
H1U H 0.2352 0.3351 0.2604 0.158 Uiso 1 1 calc R . .
C2U C 0.1734(4) 0.3463(2) 0.1999(3) 0.1026(19) Uani 1 1 d . . .
H2U H 0.1271 0.3175 0.1938 0.123 Uiso 1 1 calc R . .
C3U C 0.1770(3) 0.3752(3) 0.16908(19) 0.0889(16) Uani 1 1 d . . .
H3U H 0.1348 0.3664 0.1395 0.107 Uiso 1 1 calc R . .
C4U C 0.2411(4) 0.4172(3) 0.1801(3) 0.0938(16) Uani 1 1 d . . .
H4U H 0.2433 0.4391 0.1586 0.113 Uiso 1 1 calc R . .
C5U C 0.3013(4) 0.4289(3) 0.2203(3) 0.113(2) Uani 1 1 d . . .
H5U H 0.3477 0.4576 0.2263 0.135 Uiso 1 1 calc R . .
N1V N 0.6435(2) 0.47186(15) 0.07209(15) 0.0727(10) Uani 1 1 d . . .
C1V C 0.6531(2) 0.52950(18) 0.09905(17) 0.0632(11) Uani 1 1 d . . .
H1V H 0.6105 0.5510 0.0924 0.076 Uiso 1 1 calc R . .
C2V C 0.7202(3) 0.55912(18) 0.1354(2) 0.1007(18) Uani 1 1 d . . .
H2V H 0.7237 0.6004 0.1550 0.121 Uiso 1 1 calc R . .
C3V C 0.7843(3) 0.5283(2) 0.1439(2) 0.107(2) Uani 1 1 d . . .
H3V H 0.8330 0.5482 0.1688 0.128 Uiso 1 1 calc R . .
C4V C 0.7760(3) 0.46894(17) 0.11574(17) 0.0628(11) Uani 1 1 d . . .
H4V H 0.8189 0.4464 0.1200 0.075 Uiso 1 1 calc R . .
C5V C 0.7052(3) 0.44341(16) 0.08177(16) 0.0580(10) Uani 1 1 d . . .
H5V H 0.6986 0.4019 0.0632 0.070 Uiso 1 1 calc R . .
N1W N 0.0935(3) 0.33170(16) 0.80645(14) 0.0756(10) Uani 1 1 d . . .
C1W C 0.1481(3) 0.29462(18) 0.80780(18) 0.0699(13) Uani 1 1 d . . .
H1W H 0.1766 0.2766 0.7768 0.084 Uiso 1 1 calc R . .
C2W C 0.1658(3) 0.28089(18) 0.8512(2) 0.0758(13) Uani 1 1 d . . .
H2W H 0.2050 0.2539 0.8502 0.091 Uiso 1 1 calc R . .
C3W C 0.1251(3) 0.3074(2) 0.89645(18) 0.0688(12) Uani 1 1 d . . .
H3W H 0.1357 0.2997 0.9277 0.083 Uiso 1 1 calc R . .
C4W C 0.0693(3) 0.34488(19) 0.89465(16) 0.0642(11) Uani 1 1 d . . .
H4W H 0.0400 0.3637 0.9251 0.077 Uiso 1 1 calc R . .
C5W C 0.0549(3) 0.35568(18) 0.85014(17) 0.0661(11) Uani 1 1 d . . .
H5W H 0.0149 0.3819 0.8503 0.079 Uiso 1 1 calc R . .
N1Q N 0.8161(3) 0.4757(2) 0.5561(2) 0.1068(15) Uani 1 1 d . . .
C1Q C 0.7893(4) 0.5004(3) 0.6049(3) 0.1080(19) Uani 1 1 d . . .
H1Q H 0.8272 0.5286 0.6340 0.130 Uiso 1 1 calc R . .
C2Q C 0.7099(4) 0.4866(2) 0.6147(3) 0.1077(18) Uani 1 1 d . . .
H2Q H 0.6938 0.5033 0.6503 0.129 Uiso 1 1 calc R . .
C3Q C 0.6543(3) 0.4487(2) 0.5727(3) 0.0882(16) Uani 1 1 d . . .
H3Q H 0.5983 0.4388 0.5782 0.106 Uiso 1 1 calc R . .
C4Q C 0.6797(3) 0.42578(19) 0.5238(2) 0.0764(13) Uani 1 1 d . . .
H4Q H 0.6415 0.3994 0.4938 0.092 Uiso 1 1 calc R . .
C5Q C 0.7596(3) 0.4397(2) 0.5163(2) 0.0865(14) Uani 1 1 d . . .
H5Q H 0.7759 0.4229 0.4808 0.104 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P23 In1 P12 127.25(3) . . ?
P23 In1 P13 122.53(3) . . ?
P12 In1 P13 80.12(2) . . ?
P23 In1 P22 79.53(3) . . ?
P12 In1 P22 120.55(3) . . ?
P13 In1 P22 134.07(3) . . ?
P14 P11 P13 102.80(4) . . ?
P14 P11 P12 103.36(4) . . ?
P13 P11 P12 97.20(4) . . ?
P15 P12 P11 99.45(4) . . ?
P15 P12 In1 91.34(3) . . ?
P11 P12 In1 82.22(3) . . ?
P16 P13 P11 99.49(4) . . ?
P16 P13 In1 90.84(3) . . ?
P11 P13 In1 82.30(3) . . ?
P17 P14 P11 98.23(4) . . ?
P12 P15 P17 103.73(4) . . ?
P12 P15 P16 104.15(4) . . ?
P17 P15 P16 59.51(3) . . ?
P13 P16 P17 103.33(4) . . ?
P13 P16 P15 104.12(4) . . ?
P17 P16 P15 59.62(3) . . ?
P14 P17 P16 108.17(4) . . ?
P14 P17 P15 108.42(5) . . ?
P16 P17 P15 60.87(3) . . ?
P24 P21 P23 102.57(5) . . ?
P24 P21 P22 103.96(4) . . ?
P23 P21 P22 96.94(4) . . ?
P25 P22 P21 99.18(4) . . ?
P25 P22 In1 88.84(3) . . ?
P21 P22 In1 83.35(3) . . ?
P26 P23 P21 99.86(4) . . ?
P26 P23 In1 88.28(3) . . ?
P21 P23 In1 84.79(3) . . ?
P27 P24 P21 98.10(4) . . ?
P22 P25 P27 104.40(4) . . ?
P22 P25 P26 103.85(4) . . ?
P27 P25 P26 59.38(3) . . ?
P23 P26 P27 103.10(4) . . ?
P23 P26 P25 104.06(4) . . ?
P27 P26 P25 59.57(4) . . ?
P24 P27 P26 108.25(4) . . ?
P24 P27 P25 108.03(5) . . ?
P26 P27 P25 61.05(4) . . ?
P43 In2 P32 125.39(3) . . ?
P43 In2 P33 123.84(3) . . ?
P32 In2 P33 80.37(2) . . ?
P43 In2 P42 80.07(3) . . ?
P32 In2 P42 119.36(3) . . ?
P33 In2 P42 134.48(3) . . ?
P34 P31 P33 102.97(5) . . ?
P34 P31 P32 103.08(4) . . ?
P33 P31 P32 97.32(4) . . ?
P35 P32 P31 99.37(4) . . ?
P35 P32 In2 91.40(3) . . ?
P31 P32 In2 82.06(3) . . ?
P36 P33 P31 99.59(4) . . ?
P36 P33 In2 90.93(3) . . ?
P31 P33 In2 81.80(3) . . ?
P37 P34 P31 98.34(4) . . ?
P32 P35 P37 103.93(4) . . ?
P32 P35 P36 104.37(4) . . ?
P37 P35 P36 59.75(4) . . ?
P33 P36 P37 103.41(4) . . ?
P33 P36 P35 104.06(4) . . ?
P37 P36 P35 59.39(4) . . ?
P34 P37 P35 107.98(5) . . ?
P34 P37 P36 107.98(4) . . ?
P35 P37 P36 60.85(4) . . ?
P44 P41 P43 101.86(5) . . ?
P44 P41 P42 103.73(5) . . ?
P43 P41 P42 97.18(4) . . ?
P45 P42 P41 99.46(5) . . ?
P45 P42 In2 87.34(4) . . ?
P41 P42 In2 83.65(3) . . ?
P46 P43 P41 100.16(4) . . ?
P46 P43 In2 87.11(3) . . ?
P41 P43 In2 84.45(3) . . ?
P47 P44 P41 98.30(4) . . ?
P42 P45 P47 103.96(4) . . ?
P42 P45 P46 103.95(4) . . ?
P47 P45 P46 59.43(4) . . ?
P43 P46 P47 102.94(4) . . ?
P43 P46 P45 104.06(4) . . ?
P47 P46 P45 59.43(4) . . ?
P44 P47 P45 108.33(5) . . ?
P44 P47 P46 108.18(4) . . ?
P45 P47 P46 61.14(4) . . ?
O12 K1 O13 136.68(6) . . ?
O12 K1 O16 100.10(6) . . ?
O13 K1 O16 118.46(6) . . ?
O12 K1 O15 120.32(6) . . ?
O13 K1 O15 97.41(6) . . ?
O16 K1 O15 58.83(6) . . ?
O12 K1 O14 98.58(6) . . ?
O13 K1 O14 59.49(6) . . ?
O16 K1 O14 97.68(6) . . ?
O15 K1 O14 136.24(6) . . ?
O12 K1 O11 59.04(5) . . ?
O13 K1 O11 96.69(6) . . ?
O16 K1 O11 139.52(6) . . ?
O15 K1 O11 99.68(6) . . ?
O14 K1 O11 118.34(6) . . ?
O12 K1 N12 62.13(6) . . ?
O13 K1 N12 119.06(7) . . ?
O16 K1 N12 61.12(7) . . ?
O15 K1 N12 119.14(7) . . ?
O14 K1 N12 60.46(6) . . ?
O11 K1 N12 120.05(7) . . ?
O12 K1 N11 118.12(7) . . ?
O13 K1 N11 60.72(7) . . ?
O16 K1 N11 118.83(7) . . ?
O15 K1 N11 60.85(7) . . ?
O14 K1 N11 119.34(7) . . ?
O11 K1 N11 60.17(7) . . ?
N12 K1 N11 179.74(9) . . ?
O25 K2 O24 116.01(6) . . ?
O25 K2 O22 140.78(6) . . ?
O24 K2 O22 97.87(6) . . ?
O25 K2 O23 97.87(6) . . ?
O24 K2 O23 59.38(6) . . ?
O22 K2 O23 116.96(6) . . ?
O25 K2 O21 100.70(6) . . ?
O24 K2 O21 138.17(6) . . ?
O22 K2 O21 59.15(6) . . ?
O23 K2 O21 97.96(6) . . ?
O25 K2 O26 59.09(6) . . ?
O24 K2 O26 97.76(6) . . ?
O22 K2 O26 99.09(6) . . ?
O23 K2 O26 138.50(6) . . ?
O21 K2 O26 118.84(6) . . ?
O25 K2 N22 118.16(6) . . ?
O24 K2 N22 61.30(7) . . ?
O22 K2 N22 60.72(7) . . ?
O23 K2 N22 119.41(7) . . ?
O21 K2 N22 118.58(7) . . ?
O26 K2 N22 60.44(6) . . ?
O25 K2 N21 62.36(6) . . ?
O24 K2 N21 119.20(7) . . ?
O22 K2 N21 118.44(7) . . ?
O23 K2 N21 60.93(6) . . ?
O21 K2 N21 60.59(6) . . ?
O26 K2 N21 119.90(6) . . ?
N22 K2 N21 179.16(7) . . ?
O34 K3 O32 91.47(7) . . ?
O34 K3 O31 110.29(7) . . ?
O32 K3 O31 59.91(7) . . ?
O34 K3 O33 59.77(7) . . ?
O32 K3 O33 132.44(7) . . ?
O31 K3 O33 93.31(7) . . ?
O34 K3 O36 101.25(7) . . ?
O32 K3 O36 101.29(7) . . ?
O31 K3 O36 142.90(7) . . ?
O33 K3 O36 119.87(7) . . ?
O34 K3 O35 141.44(7) . . ?
O32 K3 O35 123.05(7) . . ?
O31 K3 O35 102.51(7) . . ?
O33 K3 O35 99.48(7) . . ?
O36 K3 O35 58.82(6) . . ?
O34 K3 N31 119.16(8) . . ?
O32 K3 N31 120.09(8) . . ?
O31 K3 N31 61.36(7) . . ?
O33 K3 N31 60.86(7) . . ?
O36 K3 N31 118.65(7) . . ?
O35 K3 N31 60.88(7) . . ?
O34 K3 N32 60.65(8) . . ?
O32 K3 N32 60.96(8) . . ?
O31 K3 N32 119.70(8) . . ?
O33 K3 N32 118.69(8) . . ?
O36 K3 N32 60.60(7) . . ?
O35 K3 N32 118.53(7) . . ?
N31 K3 N32 178.93(8) . . ?
O44 K4 O42 98.91(6) . . ?
O44 K4 O41 117.14(7) . . ?
O42 K4 O41 61.01(7) . . ?
O44 K4 O43 60.57(6) . . ?
O42 K4 O43 142.38(6) . . ?
O41 K4 O43 98.54(7) . . ?
O44 K4 O45 137.47(6) . . ?
O42 K4 O45 117.51(6) . . ?
O41 K4 O45 100.18(6) . . ?
O43 K4 O45 96.02(6) . . ?
O44 K4 O46 96.05(6) . . ?
O42 K4 O46 98.78(6) . . ?
O41 K4 O46 142.44(7) . . ?
O43 K4 O46 113.64(6) . . ?
O45 K4 O46 59.17(5) . . ?
O44 K4 N41 119.87(7) . . ?
O42 K4 N41 119.73(7) . . ?
O41 K4 N41 60.65(7) . . ?
O43 K4 N41 60.85(7) . . ?
O45 K4 N41 61.00(6) . . ?
O46 K4 N41 118.67(6) . . ?
O44 K4 N42 60.65(6) . . ?
O42 K4 N42 60.77(7) . . ?
O41 K4 N42 120.07(7) . . ?
O43 K4 N42 119.42(6) . . ?
O45 K4 N42 117.97(6) . . ?
O46 K4 N42 60.29(6) . . ?
N41 K4 N42 178.96(7) . . ?
O52 K5 O53 119.00(7) . . ?
O52 K5 O54 99.72(7) . . ?
O53 K5 O54 59.95(7) . . ?
O52 K5 O51 59.45(8) . . ?
O53 K5 O51 95.98(7) . . ?
O54 K5 O51 137.43(7) . . ?
O52 K5 O55 135.06(8) . . ?
O53 K5 O55 100.22(8) . . ?
O54 K5 O55 119.54(8) . . ?
O51 K5 O55 97.76(8) . . ?
O52 K5 O56 95.76(7) . . ?
O53 K5 O56 141.39(7) . . ?
O54 K5 O56 100.36(8) . . ?
O51 K5 O56 117.27(7) . . ?
O55 K5 O56 58.52(7) . . ?
O52 K5 N52 60.74(8) . . ?
O53 K5 N52 120.70(8) . . ?
O54 K5 N52 62.02(8) . . ?
O51 K5 N52 119.42(9) . . ?
O55 K5 N52 118.00(8) . . ?
O56 K5 N52 60.57(8) . . ?
O52 K5 N51 120.49(9) . . ?
O53 K5 N51 60.32(8) . . ?
O54 K5 N51 118.58(9) . . ?
O51 K5 N51 61.56(9) . . ?
O55 K5 N51 60.08(8) . . ?
O56 K5 N51 117.56(8) . . ?
N52 K5 N51 178.08(9) . . ?
O64 K6 O65 141.53(7) . . ?
O64 K6 O62 102.65(7) . . ?
O65 K6 O62 109.86(7) . . ?
O64 K6 O61 115.45(8) . . ?
O65 K6 O61 98.29(8) . . ?
O62 K6 O61 61.11(8) . . ?
O64 K6 O66 99.76(6) . . ?
O65 K6 O66 59.27(7) . . ?
O62 K6 O66 93.11(7) . . ?
O61 K6 O66 139.40(7) . . ?
O64 K6 O63 60.62(7) . . ?
O65 K6 O63 99.29(7) . . ?
O62 K6 O63 145.05(7) . . ?
O61 K6 O63 96.68(7) . . ?
O66 K6 O63 118.80(7) . . ?
O64 K6 N62 61.18(7) . . ?
O65 K6 N62 118.80(7) . . ?
O62 K6 N62 60.99(7) . . ?
O61 K6 N62 118.63(8) . . ?
O66 K6 N62 61.11(7) . . ?
O63 K6 N62 120.45(8) . . ?
O64 K6 N61 119.16(8) . . ?
O65 K6 N61 62.00(8) . . ?
O62 K6 N61 117.59(9) . . ?
O61 K6 N61 59.83(9) . . ?
O66 K6 N61 119.97(7) . . ?
O63 K6 N61 60.24(9) . . ?
N62 K6 N61 178.46(9) . . ?
C113 N11 C107 109.7(2) . . ?
C113 N11 C101 109.3(2) . . ?
C107 N11 C101 109.3(2) . . ?
C113 N11 K1 108.99(18) . . ?
C107 N11 K1 108.86(18) . . ?
C101 N11 K1 110.63(18) . . ?
C106 N12 C112 109.7(3) . . ?
C106 N12 C118 109.9(3) . . ?
C112 N12 C118 108.8(2) . . ?
C106 N12 K1 107.46(17) . . ?
C112 N12 K1 110.80(18) . . ?
C118 N12 K1 110.13(19) . . ?
C207 N21 C213 110.1(2) . . ?
C207 N21 C201 109.5(2) . . ?
C213 N21 C201 109.4(3) . . ?
C207 N21 K2 110.04(18) . . ?
C213 N21 K2 107.65(17) . . ?
C201 N21 K2 110.13(18) . . ?
C206 N22 C212 110.2(3) . . ?
C206 N22 C218 109.4(3) . . ?
C212 N22 C218 109.7(3) . . ?
C206 N22 K2 109.65(19) . . ?
C212 N22 K2 108.00(18) . . ?
C218 N22 K2 109.90(18) . . ?
C313 N31 C307 109.7(3) . . ?
C313 N31 C301 109.4(3) . . ?
C307 N31 C301 110.0(3) . . ?
C313 N31 K3 109.13(19) . . ?
C307 N31 K3 109.01(19) . . ?
C301 N31 K3 109.52(19) . . ?
C306 N32 C312 111.2(3) . . ?
C306 N32 C318 109.1(3) . . ?
C312 N32 C318 108.4(3) . . ?
C306 N32 K3 108.1(2) . . ?
C312 N32 K3 109.8(2) . . ?
C318 N32 K3 110.25(19) . . ?
C401 N41 C407 110.2(3) . . ?
C401 N41 C413 109.6(3) . . ?
C407 N41 C413 110.0(3) . . ?
C401 N41 K4 109.4(2) . . ?
C407 N41 K4 109.70(18) . . ?
C413 N41 K4 107.88(17) . . ?
C406 N42 C418 110.2(2) . . ?
C406 N42 C412 109.5(2) . . ?
C418 N42 C412 109.8(2) . . ?
C406 N42 K4 108.66(17) . . ?
C418 N42 K4 110.15(16) . . ?
C412 N42 K4 108.43(17) . . ?
C507 N51 C501 110.6(3) . . ?
C507 N51 C513 108.1(3) . . ?
C501 N51 C513 112.5(4) . . ?
C507 N51 K5 109.3(2) . . ?
C501 N51 K5 107.0(2) . . ?
C513 N51 K5 109.2(2) . . ?
C512 N52 C518 110.3(3) . . ?
C512 N52 C506 110.0(3) . . ?
C518 N52 C506 110.5(3) . . ?
C512 N52 K5 107.2(2) . . ?
C518 N52 K5 110.2(2) . . ?
C506 N52 K5 108.5(2) . . ?
C601 N61 C607 107.4(4) . . ?
C601 N61 C613 110.4(3) . . ?
C607 N61 C613 110.0(3) . . ?
C601 N61 K6 111.1(3) . . ?
C607 N61 K6 110.2(2) . . ?
C613 N61 K6 107.7(2) . . ?
C612 N62 C606 110.1(3) . . ?
C612 N62 C618 109.7(3) . . ?
C606 N62 C618 110.2(3) . . ?
C612 N62 K6 108.3(2) . . ?
C606 N62 K6 110.3(2) . . ?
C618 N62 K6 108.29(19) . . ?
C103 O11 C102 110.8(2) . . ?
C103 O11 K1 112.84(15) . . ?
C102 O11 K1 115.88(15) . . ?
C104 O12 C105 110.1(2) . . ?
C104 O12 K1 118.96(15) . . ?
C105 O12 K1 114.69(16) . . ?
C109 O13 C108 111.1(2) . . ?
C109 O13 K1 118.53(17) . . ?
C108 O13 K1 118.87(15) . . ?
C111 O14 C110 110.6(2) . . ?
C111 O14 K1 114.49(17) . . ?
C110 O14 K1 112.37(16) . . ?
C114 O15 C115 111.7(2) . . ?
C114 O15 K1 117.19(16) . . ?
C115 O15 K1 113.96(17) . . ?
C116 O16 C117 111.4(2) . . ?
C116 O16 K1 117.80(17) . . ?
C117 O16 K1 115.78(18) . . ?
C203 O21 C202 110.1(2) . . ?
C203 O21 K2 114.42(18) . . ?
C202 O21 K2 116.14(17) . . ?
C204 O22 C205 111.2(3) . . ?
C204 O22 K2 117.37(18) . . ?
C205 O22 K2 118.07(19) . . ?
C209 O23 C208 111.3(2) . . ?
C209 O23 K2 115.45(16) . . ?
C208 O23 K2 116.24(17) . . ?
C211 O24 C210 111.0(2) . . ?
C211 O24 K2 117.76(18) . . ?
C210 O24 K2 115.70(17) . . ?
C215 O25 C214 110.4(2) . . ?
C215 O25 K2 119.95(16) . . ?
C214 O25 K2 114.20(15) . . ?
C216 O26 C217 110.8(2) . . ?
C216 O26 K2 111.62(15) . . ?
C217 O26 K2 116.68(16) . . ?
C302 O31 C303 111.6(3) . . ?
C302 O31 K3 115.04(19) . . ?
C303 O31 K3 116.3(2) . . ?
C304 O32 C305 111.4(3) . . ?
C304 O32 K3 114.1(2) . . ?
C305 O32 K3 119.4(2) . . ?
C308 O33 C309 110.1(3) . . ?
C308 O33 K3 118.20(19) . . ?
C309 O33 K3 112.4(2) . . ?
C311 O34 C310 110.7(3) . . ?
C311 O34 K3 116.4(2) . . ?
C310 O34 K3 117.0(2) . . ?
C314 O35 C315 110.9(2) . . ?
C314 O35 K3 116.54(17) . . ?
C315 O35 K3 114.90(18) . . ?
C317 O36 C316 112.1(3) . . ?
C317 O36 K3 117.94(18) . . ?
C316 O36 K3 117.36(18) . . ?
C402 O41 C403 110.6(3) . . ?
C402 O41 K4 118.00(19) . . ?
C403 O41 K4 113.01(19) . . ?
C405 O42 C404 111.1(3) . . ?
C405 O42 K4 117.74(17) . . ?
C404 O42 K4 112.03(19) . . ?
C408 O43 C409 110.1(2) . . ?
C408 O43 K4 117.60(18) . . ?
C409 O43 K4 112.19(16) . . ?
C411 O44 C410 111.0(2) . . ?
C411 O44 K4 119.81(16) . . ?
C410 O44 K4 116.67(16) . . ?
C415 O45 C414 109.9(2) . . ?
C415 O45 K4 115.01(15) . . ?
C414 O45 K4 118.15(16) . . ?
C416 O46 C417 110.8(2) . . ?
C416 O46 K4 117.20(15) . . ?
C417 O46 K4 117.74(16) . . ?
C502 O51 C503 112.6(3) . . ?
C502 O51 K5 117.3(2) . . ?
C503 O51 K5 111.7(2) . . ?
C504 O52 C505 113.0(3) . . ?
C504 O52 K5 120.4(2) . . ?
C505 O52 K5 122.4(2) . . ?
C509 O53 C508 111.6(3) . . ?
C509 O53 K5 116.5(2) . . ?
C508 O53 K5 118.2(2) . . ?
C510 O54 C511 110.8(3) . . ?
C510 O54 K5 113.2(2) . . ?
C511 O54 K5 116.1(2) . . ?
C514 O55 C515 110.4(3) . . ?
C514 O55 K5 120.5(2) . . ?
C515 O55 K5 116.8(2) . . ?
C517 O56 C516 112.1(3) . . ?
C517 O56 K5 117.9(2) . . ?
C516 O56 K5 117.6(2) . . ?
C603 O61 C602 101.7(4) . . ?
C602 O61 C3A 136.2(5) . . ?
C603 O61 K6 116.0(3) . . ?
C602 O61 K6 115.1(2) . . ?
C3A O61 K6 104.7(4) . . ?
C4A O62 C605 116.8(4) . . ?
C605 O62 C604 105.4(3) . . ?
C4A O62 K6 120.4(4) . . ?
C605 O62 K6 115.58(18) . . ?
C604 O62 K6 108.5(2) . . ?
C608 O63 C609 110.8(3) . . ?
C608 O63 K6 115.5(2) . . ?
C609 O63 K6 112.0(2) . . ?
C611 O64 C610 110.7(3) . . ?
C611 O64 K6 119.20(19) . . ?
C610 O64 K6 115.16(19) . . ?
C614 O65 C615 111.5(3) . . ?
C614 O65 K6 115.7(2) . . ?
C615 O65 K6 119.18(18) . . ?
C616 O66 C617 110.1(3) . . ?
C616 O66 K6 114.29(18) . . ?
C617 O66 K6 116.90(17) . . ?
N11 C101 C102 114.1(3) . . ?
N11 C101 H10A 108.7 . . ?
C102 C101 H10A 108.7 . . ?
N11 C101 H10B 108.7 . . ?
C102 C101 H10B 108.7 . . ?
H10A C101 H10B 107.6 . . ?
O11 C102 C101 109.2(2) . . ?
O11 C102 H10C 109.8 . . ?
C101 C102 H10C 109.8 . . ?
O11 C102 H10D 109.8 . . ?
C101 C102 H10D 109.8 . . ?
H10C C102 H10D 108.3 . . ?
O11 C103 C104 110.0(2) . . ?
O11 C103 H10E 109.7 . . ?
C104 C103 H10E 109.7 . . ?
O11 C103 H10F 109.7 . . ?
C104 C103 H10F 109.7 . . ?
H10E C103 H10F 108.2 . . ?
O12 C104 C103 109.5(2) . . ?
O12 C104 H10G 109.8 . . ?
C103 C104 H10G 109.8 . . ?
O12 C104 H10H 109.8 . . ?
C103 C104 H10H 109.8 . . ?
H10G C104 H10H 108.2 . . ?
O12 C105 C106 109.5(3) . . ?
O12 C105 H10I 109.8 . . ?
C106 C105 H10I 109.8 . . ?
O12 C105 H10J 109.8 . . ?
C106 C105 H10J 109.8 . . ?
H10I C105 H10J 108.2 . . ?
N12 C106 C105 114.0(3) . . ?
N12 C106 H10K 108.8 . . ?
C105 C106 H10K 108.8 . . ?
N12 C106 H10L 108.8 . . ?
C105 C106 H10L 108.8 . . ?
H10K C106 H10L 107.6 . . ?
N11 C107 C108 113.7(2) . . ?
N11 C107 H10M 108.8 . . ?
C108 C107 H10M 108.8 . . ?
N11 C107 H10N 108.8 . . ?
C108 C107 H10N 108.8 . . ?
H10M C107 H10N 107.7 . . ?
O13 C108 C107 108.8(2) . . ?
O13 C108 H10O 109.9 . . ?
C107 C108 H10O 109.9 . . ?
O13 C108 H10P 109.9 . . ?
C107 C108 H10P 109.9 . . ?
H10O C108 H10P 108.3 . . ?
O13 C109 C110 109.8(2) . . ?
O13 C109 H10Q 109.7 . . ?
C110 C109 H10Q 109.7 . . ?
O13 C109 H10R 109.7 . . ?
C110 C109 H10R 109.7 . . ?
H10Q C109 H10R 108.2 . . ?
O14 C110 C109 109.8(2) . . ?
O14 C110 H11A 109.7 . . ?
C109 C110 H11A 109.7 . . ?
O14 C110 H11B 109.7 . . ?
C109 C110 H11B 109.7 . . ?
H11A C110 H11B 108.2 . . ?
O14 C111 C112 109.5(2) . . ?
O14 C111 H11C 109.8 . . ?
C112 C111 H11C 109.8 . . ?
O14 C111 H11D 109.8 . . ?
C112 C111 H11D 109.8 . . ?
H11C C111 H11D 108.2 . . ?
N12 C112 C111 113.5(3) . . ?
N12 C112 H11E 108.9 . . ?
C111 C112 H11E 108.9 . . ?
N12 C112 H11F 108.9 . . ?
C111 C112 H11F 108.9 . . ?
H11E C112 H11F 107.7 . . ?
N11 C113 C114 114.3(2) . . ?
N11 C113 H11G 108.7 . . ?
C114 C113 H11G 108.7 . . ?
N11 C113 H11H 108.7 . . ?
C114 C113 H11H 108.7 . . ?
H11G C113 H11H 107.6 . . ?
O15 C114 C113 110.6(2) . . ?
O15 C114 H11I 109.5 . . ?
C113 C114 H11I 109.5 . . ?
O15 C114 H11J 109.5 . . ?
C113 C114 H11J 109.5 . . ?
H11I C114 H11J 108.1 . . ?
O15 C115 C116 110.0(3) . . ?
O15 C115 H11K 109.7 . . ?
C116 C115 H11K 109.7 . . ?
O15 C115 H11L 109.7 . . ?
C116 C115 H11L 109.7 . . ?
H11K C115 H11L 108.2 . . ?
O16 C116 C115 108.9(3) . . ?
O16 C116 H11M 109.9 . . ?
C115 C116 H11M 109.9 . . ?
O16 C116 H11N 109.9 . . ?
C115 C116 H11N 109.9 . . ?
H11M C116 H11N 108.3 . . ?
O16 C117 C118 109.4(3) . . ?
O16 C117 H11O 109.8 . . ?
C118 C117 H11O 109.8 . . ?
O16 C117 H11P 109.8 . . ?
C118 C117 H11P 109.8 . . ?
H11O C117 H11P 108.2 . . ?
N12 C118 C117 114.2(3) . . ?
N12 C118 H11Q 108.7 . . ?
C117 C118 H11Q 108.7 . . ?
N12 C118 H11R 108.7 . . ?
C117 C118 H11R 108.7 . . ?
H11Q C118 H11R 107.6 . . ?
N21 C201 C202 114.1(3) . . ?
N21 C201 H20A 108.7 . . ?
C202 C201 H20A 108.7 . . ?
N21 C201 H20B 108.7 . . ?
C202 C201 H20B 108.7 . . ?
H20A C201 H20B 107.6 . . ?
O21 C202 C201 109.7(2) . . ?
O21 C202 H20C 109.7 . . ?
C201 C202 H20C 109.7 . . ?
O21 C202 H20D 109.7 . . ?
C201 C202 H20D 109.7 . . ?
H20C C202 H20D 108.2 . . ?
O21 C203 C204 110.3(3) . . ?
O21 C203 H20E 109.6 . . ?
C204 C203 H20E 109.6 . . ?
O21 C203 H20F 109.6 . . ?
C204 C203 H20F 109.6 . . ?
H20E C203 H20F 108.1 . . ?
O22 C204 C203 109.8(3) . . ?
O22 C204 H20G 109.7 . . ?
C203 C204 H20G 109.7 . . ?
O22 C204 H20H 109.7 . . ?
C203 C204 H20H 109.7 . . ?
H20G C204 H20H 108.2 . . ?
O22 C205 C206 109.3(3) . . ?
O22 C205 H20I 109.8 . . ?
C206 C205 H20I 109.8 . . ?
O22 C205 H20J 109.8 . . ?
C206 C205 H20J 109.8 . . ?
H20I C205 H20J 108.3 . . ?
N22 C206 C205 114.1(3) . . ?
N22 C206 H20K 108.7 . . ?
C205 C206 H20K 108.7 . . ?
N22 C206 H20L 108.7 . . ?
C205 C206 H20L 108.7 . . ?
H20K C206 H20L 107.6 . . ?
N21 C207 C208 114.2(2) . . ?
N21 C207 H20M 108.7 . . ?
C208 C207 H20M 108.7 . . ?
N21 C207 H20N 108.7 . . ?
C208 C207 H20N 108.7 . . ?
H20M C207 H20N 107.6 . . ?
O23 C208 C207 109.8(2) . . ?
O23 C208 H20O 109.7 . . ?
C207 C208 H20O 109.7 . . ?
O23 C208 H20P 109.7 . . ?
C207 C208 H20P 109.7 . . ?
H20O C208 H20P 108.2 . . ?
O23 C209 C210 109.4(2) . . ?
O23 C209 H20Q 109.8 . . ?
C210 C209 H20Q 109.8 . . ?
O23 C209 H20R 109.8 . . ?
C210 C209 H20R 109.8 . . ?
H20Q C209 H20R 108.2 . . ?
O24 C210 C209 109.0(2) . . ?
O24 C210 H21A 109.9 . . ?
C209 C210 H21A 109.9 . . ?
O24 C210 H21B 109.9 . . ?
C209 C210 H21B 109.9 . . ?
H21A C210 H21B 108.3 . . ?
O24 C211 C212 109.3(3) . . ?
O24 C211 H21C 109.8 . . ?
C212 C211 H21C 109.8 . . ?
O24 C211 H21D 109.8 . . ?
C212 C211 H21D 109.8 . . ?
H21C C211 H21D 108.3 . . ?
N22 C212 C211 115.0(3) . . ?
N22 C212 H21E 108.5 . . ?
C211 C212 H21E 108.5 . . ?
N22 C212 H21F 108.5 . . ?
C211 C212 H21F 108.5 . . ?
H21E C212 H21F 107.5 . . ?
N21 C213 C214 114.1(3) . . ?
N21 C213 H21G 108.7 . . ?
C214 C213 H21G 108.7 . . ?
N21 C213 H21H 108.7 . . ?
C214 C213 H21H 108.7 . . ?
H21G C213 H21H 107.6 . . ?
O25 C214 C213 109.3(2) . . ?
O25 C214 H21I 109.8 . . ?
C213 C214 H21I 109.8 . . ?
O25 C214 H21J 109.8 . . ?
C213 C214 H21J 109.8 . . ?
H21I C214 H21J 108.3 . . ?
O25 C215 C216 109.0(2) . . ?
O25 C215 H21K 109.9 . . ?
C216 C215 H21K 109.9 . . ?
O25 C215 H21L 109.9 . . ?
C216 C215 H21L 109.9 . . ?
H21K C215 H21L 108.3 . . ?
O26 C216 C215 110.0(2) . . ?
O26 C216 H21M 109.7 . . ?
C215 C216 H21M 109.7 . . ?
O26 C216 H21N 109.7 . . ?
C215 C216 H21N 109.7 . . ?
H21M C216 H21N 108.2 . . ?
O26 C217 C218 109.7(3) . . ?
O26 C217 H21O 109.7 . . ?
C218 C217 H21O 109.7 . . ?
O26 C217 H21P 109.7 . . ?
C218 C217 H21P 109.7 . . ?
H21O C217 H21P 108.2 . . ?
N22 C218 C217 113.9(3) . . ?
N22 C218 H21Q 108.8 . . ?
C217 C218 H21Q 108.8 . . ?
N22 C218 H21R 108.8 . . ?
C217 C218 H21R 108.8 . . ?
H21Q C218 H21R 107.7 . . ?
N31 C301 C302 114.4(3) . . ?
N31 C301 H30A 108.7 . . ?
C302 C301 H30A 108.7 . . ?
N31 C301 H30B 108.7 . . ?
C302 C301 H30B 108.7 . . ?
H30A C301 H30B 107.6 . . ?
O31 C302 C301 110.0(3) . . ?
O31 C302 H30C 109.7 . . ?
C301 C302 H30C 109.7 . . ?
O31 C302 H30D 109.7 . . ?
C301 C302 H30D 109.7 . . ?
H30C C302 H30D 108.2 . . ?
O31 C303 C304 109.6(3) . . ?
O31 C303 H30E 109.7 . . ?
C304 C303 H30E 109.7 . . ?
O31 C303 H30F 109.7 . . ?
C304 C303 H30F 109.7 . . ?
H30E C303 H30F 108.2 . . ?
O32 C304 C303 109.0(3) . . ?
O32 C304 H30G 109.9 . . ?
C303 C304 H30G 109.9 . . ?
O32 C304 H30H 109.9 . . ?
C303 C304 H30H 109.9 . . ?
H30G C304 H30H 108.3 . . ?
O32 C305 C306 109.9(3) . . ?
O32 C305 H30I 109.7 . . ?
C306 C305 H30I 109.7 . . ?
O32 C305 H30J 109.7 . . ?
C306 C305 H30J 109.7 . . ?
H30I C305 H30J 108.2 . . ?
N32 C306 C305 114.0(3) . . ?
N32 C306 H30K 108.8 . . ?
C305 C306 H30K 108.8 . . ?
N32 C306 H30L 108.8 . . ?
C305 C306 H30L 108.8 . . ?
H30K C306 H30L 107.7 . . ?
N31 C307 C308 114.1(3) . . ?
N31 C307 H30M 108.7 . . ?
C308 C307 H30M 108.7 . . ?
N31 C307 H30N 108.7 . . ?
C308 C307 H30N 108.7 . . ?
H30M C307 H30N 107.6 . . ?
O33 C308 C307 110.0(3) . . ?
O33 C308 H30O 109.7 . . ?
C307 C308 H30O 109.7 . . ?
O33 C308 H30P 109.7 . . ?
C307 C308 H30P 109.7 . . ?
H30O C308 H30P 108.2 . . ?
O33 C309 C310 110.4(3) . . ?
O33 C309 H30Q 109.6 . . ?
C310 C309 H30Q 109.6 . . ?
O33 C309 H30R 109.6 . . ?
C310 C309 H30R 109.6 . . ?
H30Q C309 H30R 108.1 . . ?
O34 C310 C309 110.3(3) . . ?
O34 C310 H31A 109.6 . . ?
C309 C310 H31A 109.6 . . ?
O34 C310 H31B 109.6 . . ?
C309 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
O34 C311 C312 110.4(3) . . ?
O34 C311 H31C 109.6 . . ?
C312 C311 H31C 109.6 . . ?
O34 C311 H31D 109.6 . . ?
C312 C311 H31D 109.6 . . ?
H31C C311 H31D 108.1 . . ?
C311 C312 N32 115.1(3) . . ?
C311 C312 H31E 108.5 . . ?
N32 C312 H31E 108.5 . . ?
C311 C312 H31F 108.5 . . ?
N32 C312 H31F 108.5 . . ?
H31E C312 H31F 107.5 . . ?
N31 C313 C314 114.6(3) . . ?
N31 C313 H31G 108.6 . . ?
C314 C313 H31G 108.6 . . ?
N31 C313 H31H 108.6 . . ?
C314 C313 H31H 108.6 . . ?
H31G C313 H31H 107.6 . . ?
O35 C314 C313 109.7(3) . . ?
O35 C314 H31I 109.7 . . ?
C313 C314 H31I 109.7 . . ?
O35 C314 H31J 109.7 . . ?
C313 C314 H31J 109.7 . . ?
H31I C314 H31J 108.2 . . ?
O35 C315 C316 109.9(3) . . ?
O35 C315 H31K 109.7 . . ?
C316 C315 H31K 109.7 . . ?
O35 C315 H31L 109.7 . . ?
C316 C315 H31L 109.7 . . ?
H31K C315 H31L 108.2 . . ?
O36 C316 C315 109.7(3) . . ?
O36 C316 H31M 109.7 . . ?
C315 C316 H31M 109.7 . . ?
O36 C316 H31N 109.7 . . ?
C315 C316 H31N 109.7 . . ?
H31M C316 H31N 108.2 . . ?
O36 C317 C318 110.2(3) . . ?
O36 C317 H31O 109.6 . . ?
C318 C317 H31O 109.6 . . ?
O36 C317 H31P 109.6 . . ?
C318 C317 H31P 109.6 . . ?
H31O C317 H31P 108.1 . . ?
N32 C318 C317 113.2(3) . . ?
N32 C318 H31Q 108.9 . . ?
C317 C318 H31Q 108.9 . . ?
N32 C318 H31R 108.9 . . ?
C317 C318 H31R 108.9 . . ?
H31Q C318 H31R 107.7 . . ?
N41 C401 C402 114.2(3) . . ?
N41 C401 H40A 108.7 . . ?
C402 C401 H40A 108.7 . . ?
N41 C401 H40B 108.7 . . ?
C402 C401 H40B 108.7 . . ?
H40A C401 H40B 107.6 . . ?
O41 C402 C401 109.5(3) . . ?
O41 C402 H40C 109.8 . . ?
C401 C402 H40C 109.8 . . ?
O41 C402 H40D 109.8 . . ?
C401 C402 H40D 109.8 . . ?
H40C C402 H40D 108.2 . . ?
O41 C403 C404 108.9(3) . . ?
O41 C403 H40E 109.9 . . ?
C404 C403 H40E 109.9 . . ?
O41 C403 H40F 109.9 . . ?
C404 C403 H40F 109.9 . . ?
H40E C403 H40F 108.3 . . ?
O42 C404 C403 110.0(3) . . ?
O42 C404 H40G 109.7 . . ?
C403 C404 H40G 109.7 . . ?
O42 C404 H40H 109.7 . . ?
C403 C404 H40H 109.7 . . ?
H40G C404 H40H 108.2 . . ?
O42 C405 C406 109.8(3) . . ?
O42 C405 H40I 109.7 . . ?
C406 C405 H40I 109.7 . . ?
O42 C405 H40J 109.7 . . ?
C406 C405 H40J 109.7 . . ?
H40I C405 H40J 108.2 . . ?
N42 C406 C405 114.4(3) . . ?
N42 C406 H40K 108.7 . . ?
C405 C406 H40K 108.7 . . ?
N42 C406 H40L 108.7 . . ?
C405 C406 H40L 108.7 . . ?
H40K C406 H40L 107.6 . . ?
N41 C407 C408 113.7(3) . . ?
N41 C407 H40M 108.8 . . ?
C408 C407 H40M 108.8 . . ?
N41 C407 H40N 108.8 . . ?
C408 C407 H40N 108.8 . . ?
H40M C407 H40N 107.7 . . ?
O43 C408 C407 110.0(3) . . ?
O43 C408 H40O 109.7 . . ?
C407 C408 H40O 109.7 . . ?
O43 C408 H40P 109.7 . . ?
C407 C408 H40P 109.7 . . ?
H40O C408 H40P 108.2 . . ?
O43 C409 C410 109.8(2) . . ?
O43 C409 H40Q 109.7 . . ?
C410 C409 H40Q 109.7 . . ?
O43 C409 H40R 109.7 . . ?
C410 C409 H40R 109.7 . . ?
H40Q C409 H40R 108.2 . . ?
O44 C410 C409 109.6(2) . . ?
O44 C410 H41A 109.7 . . ?
C409 C410 H41A 109.7 . . ?
O44 C410 H41B 109.7 . . ?
C409 C410 H41B 109.7 . . ?
H41A C410 H41B 108.2 . . ?
O44 C411 C412 109.7(2) . . ?
O44 C411 H41C 109.7 . . ?
C412 C411 H41C 109.7 . . ?
O44 C411 H41D 109.7 . . ?
C412 C411 H41D 109.7 . . ?
H41C C411 H41D 108.2 . . ?
N42 C412 C411 113.9(2) . . ?
N42 C412 H41E 108.8 . . ?
C411 C412 H41E 108.8 . . ?
N42 C412 H41F 108.8 . . ?
C411 C412 H41F 108.8 . . ?
H41E C412 H41F 107.7 . . ?
N41 C413 C414 113.9(2) . . ?
N41 C413 H41G 108.8 . . ?
C414 C413 H41G 108.8 . . ?
N41 C413 H41H 108.8 . . ?
C414 C413 H41H 108.8 . . ?
H41G C413 H41H 107.7 . . ?
O45 C414 C413 109.5(2) . . ?
O45 C414 H41I 109.8 . . ?
C413 C414 H41I 109.8 . . ?
O45 C414 H41J 109.8 . . ?
C413 C414 H41J 109.8 . . ?
H41I C414 H41J 108.2 . . ?
O45 C415 C416 109.4(2) . . ?
O45 C415 H41K 109.8 . . ?
C416 C415 H41K 109.8 . . ?
O45 C415 H41L 109.8 . . ?
C416 C415 H41L 109.8 . . ?
H41K C415 H41L 108.2 . . ?
O46 C416 C415 109.9(2) . . ?
O46 C416 H41M 109.7 . . ?
C415 C416 H41M 109.7 . . ?
O46 C416 H41N 109.7 . . ?
C415 C416 H41N 109.7 . . ?
H41M C416 H41N 108.2 . . ?
O46 C417 C418 109.5(2) . . ?
O46 C417 H41O 109.8 . . ?
C418 C417 H41O 109.8 . . ?
O46 C417 H41P 109.8 . . ?
C418 C417 H41P 109.8 . . ?
H41O C417 H41P 108.2 . . ?
N42 C418 C417 113.4(2) . . ?
N42 C418 H41Q 108.9 . . ?
C417 C418 H41Q 108.9 . . ?
N42 C418 H41R 108.9 . . ?
C417 C418 H41R 108.9 . . ?
H41Q C418 H41R 107.7 . . ?
N51 C501 C502 115.2(3) . . ?
N51 C501 H50A 108.5 . . ?
C502 C501 H50A 108.5 . . ?
N51 C501 H50B 108.5 . . ?
C502 C501 H50B 108.5 . . ?
H50A C501 H50B 107.5 . . ?
O51 C502 C501 110.5(3) . . ?
O51 C502 H50C 109.6 . . ?
C501 C502 H50C 109.6 . . ?
O51 C502 H50D 109.6 . . ?
C501 C502 H50D 109.6 . . ?
H50C C502 H50D 108.1 . . ?
O51 C503 C504 110.6(3) . . ?
O51 C503 H50E 109.5 . . ?
C504 C503 H50E 109.5 . . ?
O51 C503 H50F 109.5 . . ?
C504 C503 H50F 109.5 . . ?
H50E C503 H50F 108.1 . . ?
O52 C504 C503 109.6(3) . . ?
O52 C504 H50G 109.7 . . ?
C503 C504 H50G 109.7 . . ?
O52 C504 H50H 109.7 . . ?
C503 C504 H50H 109.7 . . ?
H50G C504 H50H 108.2 . . ?
O52 C505 C506 108.7(3) . . ?
O52 C505 H50I 109.9 . . ?
C506 C505 H50I 109.9 . . ?
O52 C505 H50J 109.9 . . ?
C506 C505 H50J 109.9 . . ?
H50I C505 H50J 108.3 . . ?
N52 C506 C505 114.6(3) . . ?
N52 C506 H50K 108.6 . . ?
C505 C506 H50K 108.6 . . ?
N52 C506 H50L 108.6 . . ?
C505 C506 H50L 108.6 . . ?
H50K C506 H50L 107.6 . . ?
N51 C507 C508 114.5(3) . . ?
N51 C507 H50M 108.6 . . ?
C508 C507 H50M 108.6 . . ?
N51 C507 H50N 108.6 . . ?
C508 C507 H50N 108.6 . . ?
H50M C507 H50N 107.6 . . ?
O53 C508 C507 109.3(3) . . ?
O53 C508 H50O 109.8 . . ?
C507 C508 H50O 109.8 . . ?
O53 C508 H50P 109.8 . . ?
C507 C508 H50P 109.8 . . ?
H50O C508 H50P 108.3 . . ?
O53 C509 C510 110.1(3) . . ?
O53 C509 H50Q 109.6 . . ?
C510 C509 H50Q 109.6 . . ?
O53 C509 H50R 109.6 . . ?
C510 C509 H50R 109.6 . . ?
H50Q C509 H50R 108.2 . . ?
O54 C510 C509 109.7(3) . . ?
O54 C510 H51A 109.7 . . ?
C509 C510 H51A 109.7 . . ?
O54 C510 H51B 109.7 . . ?
C509 C510 H51B 109.7 . . ?
H51A C510 H51B 108.2 . . ?
O54 C511 C512 110.1(3) . . ?
O54 C511 H51C 109.7 . . ?
C512 C511 H51C 109.7 . . ?
O54 C511 H51D 109.7 . . ?
C512 C511 H51D 109.7 . . ?
H51C C511 H51D 108.2 . . ?
N52 C512 C511 114.7(3) . . ?
N52 C512 H51E 108.6 . . ?
C511 C512 H51E 108.6 . . ?
N52 C512 H51F 108.6 . . ?
C511 C512 H51F 108.6 . . ?
H51E C512 H51F 107.6 . . ?
N51 C513 C514 113.1(4) . . ?
N51 C513 H51G 109.0 . . ?
C514 C513 H51G 109.0 . . ?
N51 C513 H51H 109.0 . . ?
C514 C513 H51H 109.0 . . ?
H51G C513 H51H 107.8 . . ?
O55 C514 C513 109.3(3) . . ?
O55 C514 H51I 109.8 . . ?
C513 C514 H51I 109.8 . . ?
O55 C514 H51J 109.8 . . ?
C513 C514 H51J 109.8 . . ?
H51I C514 H51J 108.3 . . ?
O55 C515 C516 110.0(3) . . ?
O55 C515 H51K 109.7 . . ?
C516 C515 H51K 109.7 . . ?
O55 C515 H51L 109.7 . . ?
C516 C515 H51L 109.7 . . ?
H51K C515 H51L 108.2 . . ?
O56 C516 C515 110.9(3) . . ?
O56 C516 H51M 109.5 . . ?
C515 C516 H51M 109.5 . . ?
O56 C516 H51N 109.5 . . ?
C515 C516 H51N 109.5 . . ?
H51M C516 H51N 108.1 . . ?
O56 C517 C518 110.1(3) . . ?
O56 C517 H51O 109.6 . . ?
C518 C517 H51O 109.6 . . ?
O56 C517 H51P 109.6 . . ?
C518 C517 H51P 109.6 . . ?
H51O C517 H51P 108.2 . . ?
N52 C518 C517 115.0(3) . . ?
N52 C518 H51Q 108.5 . . ?
C517 C518 H51Q 108.5 . . ?
N52 C518 H51R 108.5 . . ?
C517 C518 H51R 108.5 . . ?
H51Q C518 H51R 107.5 . . ?
C602 C601 N61 113.0(4) . . ?
C602 C601 H60A 109.0 . . ?
N61 C601 H60A 109.0 . . ?
C602 C601 H60B 109.0 . . ?
N61 C601 H60B 109.0 . . ?
H60A C601 H60B 107.8 . . ?
C601 C602 O61 110.2(4) . . ?
C601 C602 H60C 109.6 . . ?
O61 C602 H60C 109.6 . . ?
C601 C602 H60D 109.6 . . ?
O61 C602 H60D 109.6 . . ?
H60C C602 H60D 108.1 . . ?
O62 C605 C606 109.2(3) . . ?
O62 C605 H60I 109.8 . . ?
C606 C605 H60I 109.8 . . ?
O62 C605 H60J 109.8 . . ?
C606 C605 H60J 109.8 . . ?
H60I C605 H60J 108.3 . . ?
N62 C606 C605 113.2(3) . . ?
N62 C606 H60K 108.9 . . ?
C605 C606 H60K 108.9 . . ?
N62 C606 H60L 108.9 . . ?
C605 C606 H60L 108.9 . . ?
H60K C606 H60L 107.8 . . ?
N61 C607 C608 113.3(4) . . ?
N61 C607 H60M 108.9 . . ?
C608 C607 H60M 108.9 . . ?
N61 C607 H60N 108.9 . . ?
C608 C607 H60N 108.9 . . ?
H60M C607 H60N 107.7 . . ?
O63 C608 C607 109.7(3) . . ?
O63 C608 H60O 109.7 . . ?
C607 C608 H60O 109.7 . . ?
O63 C608 H60P 109.7 . . ?
C607 C608 H60P 109.7 . . ?
H60O C608 H60P 108.2 . . ?
O63 C609 C610 110.0(3) . . ?
O63 C609 H60Q 109.7 . . ?
C610 C609 H60Q 109.7 . . ?
O63 C609 H60R 109.7 . . ?
C610 C609 H60R 109.7 . . ?
H60Q C609 H60R 108.2 . . ?
O64 C610 C609 109.1(3) . . ?
O64 C610 H61A 109.9 . . ?
C609 C610 H61A 109.9 . . ?
O64 C610 H61B 109.9 . . ?
C609 C610 H61B 109.9 . . ?
H61A C610 H61B 108.3 . . ?
O64 C611 C612 109.2(3) . . ?
O64 C611 H61C 109.8 . . ?
C612 C611 H61C 109.8 . . ?
O64 C611 H61D 109.8 . . ?
C612 C611 H61D 109.8 . . ?
H61C C611 H61D 108.3 . . ?
N62 C612 C611 114.7(3) . . ?
N62 C612 H61E 108.6 . . ?
C611 C612 H61E 108.6 . . ?
N62 C612 H61F 108.6 . . ?
C611 C612 H61F 108.6 . . ?
H61E C612 H61F 107.6 . . ?
C614 C613 N61 113.6(3) . . ?
C614 C613 H61G 108.9 . . ?
N61 C613 H61G 108.9 . . ?
C614 C613 H61H 108.9 . . ?
N61 C613 H61H 108.9 . . ?
H61G C613 H61H 107.7 . . ?
O65 C614 C613 110.9(3) . . ?
O65 C614 H61I 109.5 . . ?
C613 C614 H61I 109.5 . . ?
O65 C614 H61J 109.5 . . ?
C613 C614 H61J 109.5 . . ?
H61I C614 H61J 108.1 . . ?
O65 C615 C616 109.8(3) . . ?
O65 C615 H61K 109.7 . . ?
C616 C615 H61K 109.7 . . ?
O65 C615 H61L 109.7 . . ?
C616 C615 H61L 109.7 . . ?
H61K C615 H61L 108.2 . . ?
O66 C616 C615 109.9(3) . . ?
O66 C616 H61M 109.7 . . ?
C615 C616 H61M 109.7 . . ?
O66 C616 H61N 109.7 . . ?
C615 C616 H61N 109.7 . . ?
H61M C616 H61N 108.2 . . ?
O66 C617 C618 110.0(3) . . ?
O66 C617 H61O 109.7 . . ?
C618 C617 H61O 109.7 . . ?
O66 C617 H61P 109.7 . . ?
C618 C617 H61P 109.7 . . ?
H61O C617 H61P 108.2 . . ?
N62 C618 C617 113.2(3) . . ?
N62 C618 H61Q 108.9 . . ?
C617 C618 H61Q 108.9 . . ?
N62 C618 H61R 108.9 . . ?
C617 C618 H61R 108.9 . . ?
H61Q C618 H61R 107.8 . . ?
O61 C603 C604 101.1(4) . . ?
O61 C603 H60E 111.6 . . ?
C604 C603 H60E 111.6 . . ?
O61 C603 H60F 111.6 . . ?
C604 C603 H60F 111.6 . . ?
H60E C603 H60F 109.4 . . ?
C603 C604 O62 106.8(4) . . ?
C603 C604 H60G 110.4 . . ?
O62 C604 H60G 110.4 . . ?
C603 C604 H60H 110.4 . . ?
O62 C604 H60H 110.4 . . ?
H60G C604 H60H 108.6 . . ?
C4A C3A O61 110.1(8) . . ?
C4A C3A H3A1 109.6 . . ?
O61 C3A H3A1 109.6 . . ?
C4A C3A H3A2 109.6 . . ?
O61 C3A H3A2 109.6 . . ?
H3A1 C3A H3A2 108.1 . . ?
O62 C4A C3A 104.8(8) . . ?
O62 C4A H4A1 110.8 . . ?
C3A C4A H4A1 110.8 . . ?
O62 C4A H4A2 110.8 . . ?
C3A C4A H4A2 110.8 . . ?
H4A1 C4A H4A2 108.9 . . ?
C1R N1R C5R 116.4(6) . . ?
C2R C1R N1R 124.1(5) . . ?
C2R C1R H1R 118.0 . . ?
N1R C1R H1R 118.0 . . ?
C1R C2R C3R 120.6(6) . . ?
C1R C2R H2R 119.7 . . ?
C3R C2R H2R 119.7 . . ?
C2R C3R C4R 117.4(6) . . ?
C2R C3R H3R 121.3 . . ?
C4R C3R H3R 121.3 . . ?
C5R C4R C3R 119.4(7) . . ?
C5R C4R H4R 120.3 . . ?
C3R C4R H4R 120.3 . . ?
C4R C5R N1R 122.1(7) . . ?
C4R C5R H5R 119.0 . . ?
N1R C5R H5R 119.0 . . ?
C5S N1S C1S 117.2(3) . . ?
N1S C1S C2S 125.0(4) . . ?
N1S C1S H1S 117.5 . . ?
C2S C1S H1S 117.5 . . ?
C3S C2S C1S 118.7(4) . . ?
C3S C2S H2S 120.7 . . ?
C1S C2S H2S 120.7 . . ?
C2S C3S C4S 119.0(4) . . ?
C2S C3S H3S 120.5 . . ?
C4S C3S H3S 120.5 . . ?
C3S C4S C5S 118.5(4) . . ?
C3S C4S H4S 120.7 . . ?
C5S C4S H4S 120.7 . . ?
N1S C5S C4S 121.7(4) . . ?
N1S C5S H5S 119.2 . . ?
C4S C5S H5S 119.2 . . ?
C1T N1T C5T 114.9(5) . . ?
N1T C1T C2T 122.0(5) . . ?
N1T C1T H1T 119.0 . . ?
C2T C1T H1T 119.0 . . ?
C3T C2T C1T 121.3(5) . . ?
C3T C2T H2T 119.3 . . ?
C1T C2T H2T 119.3 . . ?
C4T C3T C2T 118.6(6) . . ?
C4T C3T H3T 120.7 . . ?
C2T C3T H3T 120.7 . . ?
C3T C4T C5T 118.1(6) . . ?
C3T C4T H4T 121.0 . . ?
C5T C4T H4T 121.0 . . ?
N1T C5T C4T 125.0(5) . . ?
N1T C5T H5T 117.5 . . ?
C4T C5T H5T 117.5 . . ?
C5U N1U C1U 120.7(6) . . ?
C2U C1U N1U 118.9(6) . . ?
C2U C1U H1U 120.5 . . ?
N1U C1U H1U 120.5 . . ?
C3U C2U C1U 119.5(6) . . ?
C3U C2U H2U 120.3 . . ?
C1U C2U H2U 120.3 . . ?
C2U C3U C4U 118.9(5) . . ?
C2U C3U H3U 120.5 . . ?
C4U C3U H3U 120.5 . . ?
C5U C4U C3U 121.2(5) . . ?
C5U C4U H4U 119.4 . . ?
C3U C4U H4U 119.4 . . ?
N1U C5U C4U 120.4(6) . . ?
N1U C5U H5U 119.8 . . ?
C4U C5U H5U 119.8 . . ?
C1V N1V C5V 116.7(3) . . ?
N1V C1V C2V 123.1(4) . . ?
N1V C1V H1V 118.4 . . ?
C2V C1V H1V 118.4 . . ?
C1V C2V C3V 118.8(4) . . ?
C1V C2V H2V 120.6 . . ?
C3V C2V H2V 120.6 . . ?
C4V C3V C2V 118.8(4) . . ?
C4V C3V H3V 120.6 . . ?
C2V C3V H3V 120.6 . . ?
C5V C4V C3V 117.7(4) . . ?
C5V C4V H4V 121.1 . . ?
C3V C4V H4V 121.1 . . ?
N1V C5V C4V 124.9(3) . . ?
N1V C5V H5V 117.6 . . ?
C4V C5V H5V 117.6 . . ?
C5W N1W C1W 116.2(4) . . ?
N1W C1W C2W 124.0(4) . . ?
N1W C1W H1W 118.0 . . ?
C2W C1W H1W 118.0 . . ?
C1W C2W C3W 118.1(4) . . ?
C1W C2W H2W 121.0 . . ?
C3W C2W H2W 121.0 . . ?
C4W C3W C2W 117.5(4) . . ?
C4W C3W H3W 121.2 . . ?
C2W C3W H3W 121.2 . . ?
C5W C4W C3W 120.8(4) . . ?
C5W C4W H4W 119.6 . . ?
C3W C4W H4W 119.6 . . ?
N1W C5W C4W 123.4(4) . . ?
N1W C5W H5W 118.3 . . ?
C4W C5W H5W 118.3 . . ?
C5Q N1Q C1Q 116.4(5) . . ?
N1Q C1Q C2Q 122.7(5) . . ?
N1Q C1Q H1Q 118.7 . . ?
C2Q C1Q H1Q 118.7 . . ?
C3Q C2Q C1Q 118.8(6) . . ?
C3Q C2Q H2Q 120.6 . . ?
C1Q C2Q H2Q 120.6 . . ?
C4Q C3Q C2Q 118.7(5) . . ?
C4Q C3Q H3Q 120.7 . . ?
C2Q C3Q H3Q 120.7 . . ?
C3Q C4Q C5Q 120.4(5) . . ?
C3Q C4Q H4Q 119.8 . . ?
C5Q C4Q H4Q 119.8 . . ?
N1Q C5Q C4Q 122.9(5) . . ?
N1Q C5Q H5Q 118.5 . . ?
C4Q C5Q H5Q 118.5 . . ?
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
In1 P23 2.5705(8) . ?
In1 P12 2.5854(8) . ?
In1 P13 2.5922(8) . ?
In1 P22 2.6178(8) . ?
P11 P14 2.1467(11) . ?
P11 P13 2.2149(11) . ?
P11 P12 2.2276(11) . ?
P12 P15 2.1727(11) . ?
P13 P16 2.1834(11) . ?
P14 P17 2.1326(12) . ?
P15 P17 2.2403(11) . ?
P15 P16 2.2686(11) . ?
P16 P17 2.2378(11) . ?
P21 P24 2.1446(11) . ?
P21 P23 2.2085(11) . ?
P21 P22 2.2249(11) . ?
P22 P25 2.1763(11) . ?
P23 P26 2.1770(11) . ?
P24 P27 2.1412(11) . ?
P25 P27 2.2353(11) . ?
P25 P26 2.2685(11) . ?
P26 P27 2.2311(11) . ?
In2 P43 2.5682(8) . ?
In2 P32 2.5767(8) . ?
In2 P33 2.5947(8) . ?
In2 P42 2.6008(9) . ?
P31 P34 2.1423(11) . ?
P31 P33 2.2183(11) . ?
P31 P32 2.2261(11) . ?
P32 P35 2.1712(12) . ?
P33 P36 2.1800(11) . ?
P34 P37 2.1409(11) . ?
P35 P37 2.2356(12) . ?
P35 P36 2.2685(11) . ?
P36 P37 2.2438(11) . ?
P41 P44 2.1475(12) . ?
P41 P43 2.2161(11) . ?
P41 P42 2.2175(12) . ?
P42 P45 2.1858(12) . ?
P43 P46 2.1759(11) . ?
P44 P47 2.1405(11) . ?
P45 P47 2.2306(12) . ?
P45 P46 2.2691(12) . ?
P46 P47 2.2306(11) . ?
K1 O12 2.7871(19) . ?
K1 O13 2.797(2) . ?
K1 O16 2.838(2) . ?
K1 O15 2.860(2) . ?
K1 O14 2.891(2) . ?
K1 O11 2.9133(19) . ?
K1 N12 2.966(3) . ?
K1 N11 2.988(3) . ?
K2 O25 2.7864(19) . ?
K2 O24 2.829(2) . ?
K2 O22 2.834(2) . ?
K2 O23 2.851(2) . ?
K2 O21 2.875(2) . ?
K2 O26 2.9014(19) . ?
K2 N22 2.961(3) . ?
K2 N21 2.966(2) . ?
K3 O34 2.811(2) . ?
K3 O32 2.816(2) . ?
K3 O31 2.820(2) . ?
K3 O33 2.839(2) . ?
K3 O36 2.850(2) . ?
K3 O35 2.870(2) . ?
K3 N31 2.965(3) . ?
K3 N32 2.967(3) . ?
K4 O44 2.7894(19) . ?
K4 O42 2.825(2) . ?
K4 O41 2.825(2) . ?
K4 O43 2.833(2) . ?
K4 O45 2.8359(19) . ?
K4 O46 2.8402(19) . ?
K4 N41 2.963(3) . ?
K4 N42 2.989(2) . ?
K5 O52 2.762(2) . ?
K5 O53 2.825(2) . ?
K5 O54 2.825(2) . ?
K5 O51 2.836(2) . ?
K5 O55 2.846(2) . ?
K5 O56 2.859(2) . ?
K5 N52 2.954(3) . ?
K5 N51 2.973(3) . ?
K6 O64 2.782(2) . ?
K6 O65 2.788(2) . ?
K6 O62 2.813(2) . ?
K6 O61 2.847(2) . ?
K6 O66 2.848(2) . ?
K6 O63 2.861(2) . ?
K6 N62 2.955(3) . ?
K6 N61 2.971(3) . ?
N11 C113 1.475(4) . ?
N11 C107 1.477(4) . ?
N11 C101 1.480(4) . ?
N12 C106 1.470(4) . ?
N12 C112 1.474(4) . ?
N12 C118 1.481(4) . ?
N21 C207 1.470(4) . ?
N21 C213 1.472(4) . ?
N21 C201 1.473(4) . ?
N22 C206 1.469(4) . ?
N22 C212 1.471(4) . ?
N22 C218 1.482(4) . ?
N31 C313 1.468(4) . ?
N31 C307 1.469(4) . ?
N31 C301 1.475(4) . ?
N32 C306 1.460(5) . ?
N32 C312 1.472(5) . ?
N32 C318 1.498(4) . ?
N41 C401 1.462(4) . ?
N41 C407 1.466(4) . ?
N41 C413 1.472(4) . ?
N42 C406 1.465(4) . ?
N42 C418 1.471(4) . ?
N42 C412 1.473(4) . ?
N51 C507 1.463(5) . ?
N51 C501 1.470(5) . ?
N51 C513 1.486(5) . ?
N52 C512 1.460(5) . ?
N52 C518 1.462(5) . ?
N52 C506 1.474(4) . ?
N61 C601 1.444(5) . ?
N61 C607 1.456(6) . ?
N61 C613 1.492(4) . ?
N62 C612 1.466(4) . ?
N62 C606 1.473(4) . ?
N62 C618 1.477(4) . ?
O11 C103 1.418(3) . ?
O11 C102 1.431(3) . ?
O12 C104 1.425(3) . ?
O12 C105 1.430(3) . ?
O13 C109 1.423(3) . ?
O13 C108 1.435(4) . ?
O14 C111 1.428(4) . ?
O14 C110 1.435(4) . ?
O15 C114 1.418(4) . ?
O15 C115 1.423(4) . ?
O16 C116 1.419(4) . ?
O16 C117 1.429(4) . ?
O21 C203 1.419(4) . ?
O21 C202 1.428(4) . ?
O22 C204 1.428(4) . ?
O22 C205 1.429(4) . ?
O23 C209 1.423(3) . ?
O23 C208 1.425(4) . ?
O24 C211 1.426(4) . ?
O24 C210 1.428(3) . ?
O25 C215 1.430(3) . ?
O25 C214 1.437(3) . ?
O26 C216 1.424(3) . ?
O26 C217 1.432(4) . ?
O31 C302 1.418(4) . ?
O31 C303 1.419(4) . ?
O32 C304 1.417(4) . ?
O32 C305 1.421(4) . ?
O33 C308 1.421(4) . ?
O33 C309 1.430(4) . ?
O34 C311 1.409(4) . ?
O34 C310 1.432(5) . ?
O35 C314 1.418(4) . ?
O35 C315 1.419(4) . ?
O36 C317 1.419(4) . ?
O36 C316 1.419(4) . ?
O41 C402 1.427(4) . ?
O41 C403 1.427(4) . ?
O42 C405 1.412(4) . ?
O42 C404 1.439(4) . ?
O43 C408 1.430(4) . ?
O43 C409 1.431(3) . ?
O44 C411 1.423(3) . ?
O44 C410 1.427(3) . ?
O45 C415 1.419(3) . ?
O45 C414 1.427(3) . ?
O46 C416 1.421(3) . ?
O46 C417 1.425(3) . ?
O51 C502 1.404(5) . ?
O51 C503 1.415(5) . ?
O52 C504 1.419(4) . ?
O52 C505 1.423(4) . ?
O53 C509 1.408(4) . ?
O53 C508 1.409(4) . ?
O54 C510 1.407(4) . ?
O54 C511 1.419(4) . ?
O55 C514 1.415(4) . ?
O55 C515 1.425(4) . ?
O56 C517 1.406(4) . ?
O56 C516 1.414(4) . ?
O61 C603 1.394(5) . ?
O61 C602 1.464(5) . ?
O61 C3A 1.654(11) . ?
O62 C4A 1.361(7) . ?
O62 C605 1.423(4) . ?
O62 C604 1.600(6) . ?
O63 C608 1.415(5) . ?
O63 C609 1.427(4) . ?
O64 C611 1.415(4) . ?
O64 C610 1.436(4) . ?
O65 C614 1.413(5) . ?
O65 C615 1.420(4) . ?
O66 C616 1.408(4) . ?
O66 C617 1.429(4) . ?
C101 C102 1.506(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.486(4) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.495(5) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.504(4) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.486(4) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.495(5) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.505(4) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.478(5) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.507(5) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C201 C202 1.495(5) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.486(5) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
C205 C206 1.504(5) . ?
C205 H20I 0.9900 . ?
C205 H20J 0.9900 . ?
C206 H20K 0.9900 . ?
C206 H20L 0.9900 . ?
C207 C208 1.507(4) . ?
C207 H20M 0.9900 . ?
C207 H20N 0.9900 . ?
C208 H20O 0.9900 . ?
C208 H20P 0.9900 . ?
C209 C210 1.492(4) . ?
C209 H20Q 0.9900 . ?
C209 H20R 0.9900 . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C212 1.500(4) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C212 H21F 0.9900 . ?
C213 C214 1.503(4) . ?
C213 H21G 0.9900 . ?
C213 H21H 0.9900 . ?
C214 H21I 0.9900 . ?
C214 H21J 0.9900 . ?
C215 C216 1.485(4) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9900 . ?
C216 H21N 0.9900 . ?
C217 C218 1.495(5) . ?
C217 H21O 0.9900 . ?
C217 H21P 0.9900 . ?
C218 H21Q 0.9900 . ?
C218 H21R 0.9900 . ?
C301 C302 1.497(5) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9900 . ?
C302 H30D 0.9900 . ?
C303 C304 1.501(5) . ?
C303 H30E 0.9900 . ?
C303 H30F 0.9900 . ?
C304 H30G 0.9900 . ?
C304 H30H 0.9900 . ?
C305 C306 1.520(5) . ?
C305 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C306 H30K 0.9900 . ?
C306 H30L 0.9900 . ?
C307 C308 1.506(5) . ?
C307 H30M 0.9900 . ?
C307 H30N 0.9900 . ?
C308 H30O 0.9900 . ?
C308 H30P 0.9900 . ?
C309 C310 1.449(6) . ?
C309 H30Q 0.9900 . ?
C309 H30R 0.9900 . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C312 1.466(5) . ?
C311 H31C 0.9900 . ?
C311 H31D 0.9900 . ?
C312 H31E 0.9900 . ?
C312 H31F 0.9900 . ?
C313 C314 1.503(5) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 C316 1.488(5) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 H31M 0.9900 . ?
C316 H31N 0.9900 . ?
C317 C318 1.504(5) . ?
C317 H31O 0.9900 . ?
C317 H31P 0.9900 . ?
C318 H31Q 0.9900 . ?
C318 H31R 0.9900 . ?
C401 C402 1.493(5) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?
C402 H40C 0.9900 . ?
C402 H40D 0.9900 . ?
C403 C404 1.472(5) . ?
C403 H40E 0.9900 . ?
C403 H40F 0.9900 . ?
C404 H40G 0.9900 . ?
C404 H40H 0.9900 . ?
C405 C406 1.504(5) . ?
C405 H40I 0.9900 . ?
C405 H40J 0.9900 . ?
C406 H40K 0.9900 . ?
C406 H40L 0.9900 . ?
C407 C408 1.503(4) . ?
C407 H40M 0.9900 . ?
C407 H40N 0.9900 . ?
C408 H40O 0.9900 . ?
C408 H40P 0.9900 . ?
C409 C410 1.488(4) . ?
C409 H40Q 0.9900 . ?
C409 H40R 0.9900 . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C411 C412 1.499(4) . ?
C411 H41C 0.9900 . ?
C411 H41D 0.9900 . ?
C412 H41E 0.9900 . ?
C412 H41F 0.9900 . ?
C413 C414 1.502(4) . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 C416 1.492(4) . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C416 H41M 0.9900 . ?
C416 H41N 0.9900 . ?
C417 C418 1.507(4) . ?
C417 H41O 0.9900 . ?
C417 H41P 0.9900 . ?
C418 H41Q 0.9900 . ?
C418 H41R 0.9900 . ?
C501 C502 1.504(6) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 C504 1.477(5) . ?
C503 H50E 0.9900 . ?
C503 H50F 0.9900 . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 C506 1.513(5) . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
C507 C508 1.489(5) . ?
C507 H50M 0.9900 . ?
C507 H50N 0.9900 . ?
C508 H50O 0.9900 . ?
C508 H50P 0.9900 . ?
C509 C510 1.501(5) . ?
C509 H50Q 0.9900 . ?
C509 H50R 0.9900 . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 C512 1.508(6) . ?
C511 H51C 0.9900 . ?
C511 H51D 0.9900 . ?
C512 H51E 0.9900 . ?
C512 H51F 0.9900 . ?
C513 C514 1.519(6) . ?
C513 H51G 0.9900 . ?
C513 H51H 0.9900 . ?
C514 H51I 0.9900 . ?
C514 H51J 0.9900 . ?
C515 C516 1.476(5) . ?
C515 H51K 0.9900 . ?
C515 H51L 0.9900 . ?
C516 H51M 0.9900 . ?
C516 H51N 0.9900 . ?
C517 C518 1.506(5) . ?
C517 H51O 0.9900 . ?
C517 H51P 0.9900 . ?
C518 H51Q 0.9900 . ?
C518 H51R 0.9900 . ?
C601 C602 1.439(6) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C605 C606 1.503(5) . ?
C605 H60I 0.9900 . ?
C605 H60J 0.9900 . ?
C606 H60K 0.9900 . ?
C606 H60L 0.9900 . ?
C607 C608 1.491(6) . ?
C607 H60M 0.9900 . ?
C607 H60N 0.9900 . ?
C608 H60O 0.9900 . ?
C608 H60P 0.9900 . ?
C609 C610 1.475(5) . ?
C609 H60Q 0.9900 . ?
C609 H60R 0.9900 . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 C612 1.502(5) . ?
C611 H61C 0.9900 . ?
C611 H61D 0.9900 . ?
C612 H61E 0.9900 . ?
C612 H61F 0.9900 . ?
C613 C614 1.491(5) . ?
C613 H61G 0.9900 . ?
C613 H61H 0.9900 . ?
C614 H61I 0.9900 . ?
C614 H61J 0.9900 . ?
C615 C616 1.496(5) . ?
C615 H61K 0.9900 . ?
C615 H61L 0.9900 . ?
C616 H61M 0.9900 . ?
C616 H61N 0.9900 . ?
C617 C618 1.496(5) . ?
C617 H61O 0.9900 . ?
C617 H61P 0.9900 . ?
C618 H61Q 0.9900 . ?
C618 H61R 0.9900 . ?
C603 C604 1.533(8) . ?
C603 H60E 0.9900 . ?
C603 H60F 0.9900 . ?
C604 H60G 0.9900 . ?
C604 H60H 0.9900 . ?
C3A C4A 1.429(12) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
N1R C1R 1.310(6) . ?
N1R C5R 1.350(8) . ?
C1R C2R 1.307(6) . ?
C1R H1R 0.9500 . ?
C2R C3R 1.352(9) . ?
C2R H2R 0.9500 . ?
C3R C4R 1.364(12) . ?
C3R H3R 0.9500 . ?
C4R C5R 1.345(11) . ?
C4R H4R 0.9500 . ?
C5R H5R 0.9500 . ?
N1S C5S 1.320(4) . ?
N1S C1S 1.326(5) . ?
C1S C2S 1.353(5) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.339(5) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.388(6) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.401(6) . ?
C4S H4S 0.9500 . ?
C5S H5S 0.9500 . ?
N1T C1T 1.326(6) . ?
N1T C5T 1.337(6) . ?
C1T C2T 1.374(7) . ?
C1T H1T 0.9500 . ?
C2T C3T 1.345(7) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.320(6) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.386(7) . ?
C4T H4T 0.9500 . ?
C5T H5T 0.9500 . ?
N1U C5U 1.235(9) . ?
N1U C1U 1.381(9) . ?
C1U C2U 1.323(8) . ?
C1U H1U 0.9500 . ?
C2U C3U 1.314(7) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.337(7) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.321(8) . ?
C4U H4U 0.9500 . ?
C5U H5U 0.9500 . ?
N1V C1V 1.322(5) . ?
N1V C5V 1.330(5) . ?
C1V C2V 1.343(5) . ?
C1V H1V 0.9500 . ?
C2V C3V 1.389(6) . ?
C2V H2V 0.9500 . ?
C3V C4V 1.363(5) . ?
C3V H3V 0.9500 . ?
C4V C5V 1.340(5) . ?
C4V H4V 0.9500 . ?
C5V H5V 0.9500 . ?
N1W C5W 1.320(5) . ?
N1W C1W 1.332(5) . ?
C1W C2W 1.374(6) . ?
C1W H1W 0.9500 . ?
C2W C3W 1.380(6) . ?
C2W H2W 0.9500 . ?
C3W C4W 1.356(5) . ?
C3W H3W 0.9500 . ?
C4W C5W 1.350(5) . ?
C4W H4W 0.9500 . ?
C5W H5W 0.9500 . ?
N1Q C5Q 1.319(6) . ?
N1Q C1Q 1.338(6) . ?
C1Q C2Q 1.364(7) . ?
C1Q H1Q 0.9500 . ?
C2Q C3Q 1.355(7) . ?
C2Q H2Q 0.9500 . ?
C3Q C4Q 1.329(6) . ?
C3Q H3Q 0.9500 . ?
C4Q C5Q 1.350(6) . ?
C4Q H4Q 0.9500 . ?
C5Q H5Q 0.9500 . ?
