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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n1810
#TrackingRef 'web_deposit_cif_file_0_KarelHartlieb_1355268523.n1810.cif'

_audit_creation_date             2012-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '8(F6 P), C66 H58 N8, 6.86(C2 H3 N)'
_chemical_formula_sum            'C79.72 H78.59 F48 N14.86 P8'
_chemical_formula_weight         2404.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   16.6223(5)
_cell_length_b                   22.9236(6)
_cell_length_c                   29.6344(8)
_cell_angle_alpha                71.154(2)
_cell_angle_beta                 78.075(2)
_cell_angle_gamma                73.175(2)
_cell_volume                     10149.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.75
_cell_measurement_theta_min      3.18
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1358 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.7816.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4852
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59810
_diffrn_reflns_theta_full        54.24
_diffrn_reflns_theta_max         54.24
_diffrn_reflns_theta_min         1.59
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_number_gt                14699
_reflns_number_total             24665
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2908
_refine_ls_number_reflns         24665
_refine_ls_number_restraints     1223
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1660P)^2^+36.6454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.3027
_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.

Disordered PF6 anions were subjected to SADI restraints to effect an
equivalent coordination environment around the P atom. Disordered and
partially occupied acetonitrile solvent molecules were refined with SADI
restraints to keep affected bonds equivalent. A global rigid bond (DELU)
restraint was applied, and various SIMU restraints were applied to disordered
PF6 and ACN molecules. C24T C24S, N9S N9T C17T C18T C17S C18S, and N14S C27S
C28S, were respectively refined with group displacement parameters. SOFs were
allowed to refine freely, but were fixed (for the multiply-disordered PF6 and
partially occupied ACN) during the final refinement stages.
;
_refinement_special_details      
'Disordered PF6 anions were subjected to SADI restraints to effect an equivalent coordination environment around the P atom. Disordered and partially occupied acetonitrile solvent molecules were refined with SADI restraints to keep affected bonds equivalent. A global rigid bond (DELU) restraint was applied, and various SIMU restraints were applied to disordered PF6 and ACN molecules. C24T C24S, N9S N9T C17T C18T C17S C18S, and N14S C27S C28S, were respectively refined with group displacement parameters. SOFs were allowed to refine freely, but were fixed (for the multiply-disordered PF6 and partially occupied ACN) during the final refinement stages.'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 1.27873(15) 0.05352(11) -0.01349(8) 0.0380(6) Uani 1 1 d U . .
F1 F 1.3313(4) 0.1065(2) -0.02390(19) 0.0541(14) Uani 1 1 d U . .
F2 F 1.3527(3) 0.0024(2) 0.01448(18) 0.0474(13) Uani 1 1 d U . .
F3 F 1.2288(4) 0.0009(3) -0.0039(2) 0.0655(16) Uani 1 1 d U . .
F4 F 1.2062(4) 0.1058(3) -0.0423(2) 0.078(2) Uani 1 1 d U . .
F5 F 1.3265(4) 0.0371(2) -0.06281(18) 0.0542(14) Uani 1 1 d U . .
F6 F 1.2323(3) 0.0705(3) 0.03495(18) 0.0512(13) Uani 1 1 d U . .
P2 P 0.94085(16) -0.25467(12) 0.30463(9) 0.0423(6) Uani 1 1 d U . .
F7 F 0.8997(4) -0.2014(3) 0.3323(2) 0.0682(17) Uani 1 1 d U . .
F8 F 0.9714(4) -0.3042(3) 0.3532(2) 0.0758(18) Uani 1 1 d U . .
F9 F 0.9817(4) -0.3075(3) 0.2771(2) 0.0651(16) Uani 1 1 d U . .
F10 F 0.9091(4) -0.2053(3) 0.2562(2) 0.0629(15) Uani 1 1 d U . .
F11 F 1.0278(3) -0.2337(3) 0.2928(2) 0.0602(15) Uani 1 1 d U . .
F12 F 0.8534(4) -0.2750(3) 0.3175(2) 0.0607(15) Uani 1 1 d U . .
P3 P 1.36875(15) -0.22149(11) 0.09487(11) 0.0478(7) Uani 1 1 d U . .
F13 F 1.2688(3) -0.2029(2) 0.1002(2) 0.0553(14) Uani 1 1 d U . .
F14 F 1.3680(3) -0.2945(2) 0.1147(2) 0.0581(15) Uani 1 1 d U . .
F15 F 1.4701(4) -0.2395(3) 0.0889(3) 0.093(2) Uani 1 1 d U . .
F16 F 1.3717(4) -0.1492(3) 0.0739(3) 0.094(2) Uani 1 1 d U . .
F17 F 1.3667(5) -0.2189(4) 0.1479(3) 0.098(2) Uani 1 1 d U . .
F18 F 1.3693(4) -0.2235(3) 0.0412(2) 0.0859(19) Uani 1 1 d U . .
P4 P 0.73889(18) 0.59912(12) 0.25082(9) 0.0488(7) Uani 1 1 d U . .
F19 F 0.6889(4) 0.6505(3) 0.20810(19) 0.0565(14) Uani 1 1 d U . .
F20 F 0.7123(4) 0.5439(3) 0.2402(2) 0.0602(15) Uani 1 1 d U . .
F21 F 0.7895(4) 0.5478(3) 0.29379(19) 0.0605(15) Uani 1 1 d U . .
F22 F 0.7656(4) 0.6541(3) 0.2622(2) 0.0608(15) Uani 1 1 d U . .
F23 F 0.6551(4) 0.6083(3) 0.28853(19) 0.0561(14) Uani 1 1 d U . .
F24 F 0.8229(4) 0.5901(3) 0.2136(2) 0.0613(15) Uani 1 1 d U . .
P5 P 1.17313(17) 0.41072(12) 0.01106(9) 0.0497(7) Uani 1 1 d U . .
F25 F 1.1778(4) 0.4826(3) -0.0156(2) 0.0660(16) Uani 1 1 d U . .
F26 F 1.1417(4) 0.4069(3) -0.0355(2) 0.0744(17) Uani 1 1 d U . .
F27 F 1.1685(3) 0.3388(2) 0.03765(19) 0.0557(14) Uani 1 1 d U . .
F28 F 1.2022(5) 0.4127(3) 0.0571(2) 0.0730(17) Uani 1 1 d U . .
F29 F 1.0768(4) 0.4347(3) 0.0312(3) 0.091(2) Uani 1 1 d U . .
F30 F 1.2684(3) 0.3869(2) -0.01043(19) 0.0495(13) Uani 1 1 d U . .
P6 P 0.81498(18) 0.27871(13) 0.09517(12) 0.0608(8) Uani 1 1 d U . .
F31 F 0.8474(8) 0.2445(4) 0.0545(4) 0.166(4) Uani 1 1 d U . .
F32 F 0.8109(6) 0.2144(3) 0.1342(4) 0.129(3) Uani 1 1 d U . .
F33 F 0.7873(8) 0.3134(4) 0.1348(3) 0.158(4) Uani 1 1 d U . .
F34 F 0.8166(4) 0.3447(3) 0.0561(2) 0.0674(16) Uani 1 1 d U . .
F35 F 0.7232(5) 0.2892(5) 0.0851(5) 0.192(5) Uani 1 1 d U . .
F36 F 0.9073(5) 0.2678(4) 0.1029(3) 0.106(2) Uani 1 1 d U . .
P7 P 1.23746(19) 0.48090(13) 0.16040(11) 0.0599(8) Uani 1 1 d U . .
F37 F 1.3173(6) 0.4264(3) 0.1628(3) 0.114(3) Uani 1 1 d U . .
F38 F 1.2165(6) 0.4580(4) 0.2175(3) 0.110(3) Uani 1 1 d U . .
F39 F 1.1550(4) 0.5377(4) 0.1584(3) 0.112(3) Uani 1 1 d U . .
F40 F 1.2559(5) 0.5051(3) 0.1046(2) 0.089(2) Uani 1 1 d U . .
F41 F 1.1827(6) 0.4376(4) 0.1559(3) 0.115(3) Uani 1 1 d U . .
F42 F 1.2908(4) 0.5257(3) 0.1653(3) 0.0752(18) Uani 1 1 d U . .
P8 P 1.30758(18) 0.13499(15) 0.21462(10) 0.0603(8) Uani 1 1 d U . .
F43 F 1.3618(4) 0.0926(3) 0.2581(2) 0.0807(19) Uani 1 1 d U . .
F44 F 1.2230(3) 0.1377(3) 0.25194(19) 0.0555(14) Uani 1 1 d U . .
F45 F 1.2526(4) 0.1777(3) 0.1719(2) 0.0653(16) Uani 1 1 d U . .
F46 F 1.3916(4) 0.1314(4) 0.1778(2) 0.088(2) Uani 1 1 d U . .
F47 F 1.2943(4) 0.0721(3) 0.2068(2) 0.0810(18) Uani 1 1 d U . .
F48 F 1.3191(4) 0.1981(3) 0.2228(2) 0.0719(16) Uani 1 1 d U . .
P9 P 1.0313(2) 0.05367(14) 0.39720(12) 0.0721(9) Uani 1 1 d U . .
F49 F 1.0328(6) 0.0250(4) 0.4520(3) 0.118(3) Uani 1 1 d U . .
F50 F 0.9496(5) 0.1079(3) 0.4057(4) 0.121(3) Uani 1 1 d U . .
F51 F 1.0169(11) 0.0702(10) 0.3479(4) 0.258(7) Uani 1 1 d U . .
F52 F 1.1088(9) -0.0002(4) 0.3948(6) 0.237(6) Uani 1 1 d U . .
F53 F 0.9592(8) 0.0113(5) 0.4119(4) 0.161(4) Uani 1 1 d U . .
F54 F 1.0859(5) 0.0977(3) 0.3925(4) 0.151(4) Uani 1 1 d U . .
P10 P 1.0137(3) 0.33895(14) 0.46583(10) 0.0698(9) Uani 1 1 d U . .
F55 F 1.0449(6) 0.2673(3) 0.4659(3) 0.105(3) Uani 1 1 d U . .
F56 F 0.9828(5) 0.3203(3) 0.5212(2) 0.0740(18) Uani 1 1 d U . .
F57 F 0.9822(6) 0.4112(3) 0.4651(2) 0.111(3) Uani 1 1 d U . .
F58 F 1.0417(7) 0.3584(3) 0.4093(2) 0.119(3) Uani 1 1 d U . .
F59 F 0.9215(6) 0.3395(5) 0.4562(3) 0.125(3) Uani 1 1 d U . .
F60 F 1.1041(6) 0.3372(5) 0.4753(3) 0.117(3) Uani 1 1 d U . .
P11 P 0.9100(2) 0.00463(15) 0.15938(13) 0.0723(9) Uani 1 1 d U . .
F61 F 0.9778(6) -0.0590(4) 0.1597(5) 0.171(4) Uani 1 1 d U . .
F62 F 0.8974(5) -0.0145(5) 0.2170(3) 0.122(3) Uani 1 1 d U . .
F63 F 0.8414(5) 0.0676(3) 0.1631(3) 0.110(3) Uani 1 1 d U . .
F64 F 0.9209(7) 0.0298(7) 0.1043(3) 0.186(5) Uani 1 1 d U . .
F65 F 0.8368(5) -0.0255(4) 0.1608(4) 0.137(3) Uani 1 1 d U . .
F66 F 0.9855(5) 0.0346(4) 0.1596(3) 0.093(2) Uani 1 1 d U . .
P12 P 0.3967(2) 0.31289(15) 0.31805(12) 0.0659(8) Uani 1 1 d U . .
F67 F 0.4511(5) 0.3039(3) 0.3597(3) 0.091(2) Uani 1 1 d U . .
F68 F 0.3761(4) 0.3868(3) 0.3101(3) 0.0741(18) Uani 1 1 d U . .
F69 F 0.3458(4) 0.3208(3) 0.2756(2) 0.0770(18) Uani 1 1 d U . .
F70 F 0.4152(5) 0.2386(3) 0.3286(3) 0.092(2) Uani 1 1 d U . .
F71 F 0.3133(5) 0.3108(3) 0.3556(2) 0.0852(19) Uani 1 1 d U . .
F72 F 0.4797(4) 0.3155(3) 0.2812(3) 0.0818(19) Uani 1 1 d U . .
P13 P 0.7117(2) 0.16727(17) 0.33797(14) 0.0784(10) Uani 1 1 d U . .
F73 F 0.8042(4) 0.1784(3) 0.3330(3) 0.097(2) Uani 1 1 d U . .
F74 F 0.6726(5) 0.2410(4) 0.3307(3) 0.111(3) Uani 1 1 d U . .
F75 F 0.6208(4) 0.1554(4) 0.3425(3) 0.096(2) Uani 1 1 d U . .
F76 F 0.7527(5) 0.0946(3) 0.3417(3) 0.095(2) Uani 1 1 d U . .
F77 F 0.7053(5) 0.1557(4) 0.3928(3) 0.115(3) Uani 1 1 d U . .
F78 F 0.7230(4) 0.1811(4) 0.2802(3) 0.092(2) Uani 1 1 d U . .
P14 P 0.7085(2) -0.1163(2) 0.43967(11) 0.0798(10) Uani 1 1 d U . .
F79 F 0.7128(8) -0.0574(5) 0.3986(4) 0.160(4) Uani 1 1 d U . .
F80 F 0.6278(4) -0.1242(4) 0.4231(3) 0.090(2) Uani 1 1 d U . .
F81 F 0.7158(7) -0.1856(5) 0.4780(4) 0.142(3) Uani 1 1 d U . .
F82 F 0.7932(5) -0.1136(5) 0.4567(2) 0.119(3) Uani 1 1 d U . .
F83 F 0.6577(6) -0.0901(5) 0.4800(3) 0.139(3) Uani 1 1 d U . .
F84 F 0.7675(5) -0.1550(6) 0.4047(4) 0.138(3) Uani 1 1 d U . .
P15 P 0.5521(4) 0.2823(5) 0.5003(2) 0.111(3) Uani 0.50 1 d PU . .
F85 F 0.6333(10) 0.3072(9) 0.4841(5) 0.109(5) Uani 0.50 1 d PU . .
F86 F 0.5130(11) 0.3419(12) 0.4617(6) 0.175(8) Uani 0.50 1 d PU . .
F87 F 0.4782(14) 0.2408(16) 0.5120(7) 0.207(9) Uani 0.50 1 d PU . .
F88 F 0.5822(12) 0.2162(8) 0.5387(5) 0.124(5) Uani 0.50 1 d PU . .
F89 F 0.5194(14) 0.3169(9) 0.5405(6) 0.156(7) Uani 0.50 1 d PU . .
F90 F 0.5866(11) 0.2422(11) 0.4604(6) 0.134(5) Uani 0.50 1 d PU . .
P16 P 0.6483(4) 0.5517(3) 0.5333(2) 0.0808(19) Uani 0.50 1 d PDU . .
F91 F 0.6220(12) 0.6215(7) 0.5013(7) 0.156(7) Uani 0.50 1 d PDU . .
F92 F 0.6345(11) 0.5323(9) 0.4893(5) 0.132(5) Uani 0.50 1 d PDU . .
F93 F 0.6728(14) 0.4821(7) 0.5629(7) 0.172(8) Uani 0.50 1 d PDU . .
F94 F 0.6645(11) 0.5744(9) 0.5733(6) 0.143(6) Uani 0.50 1 d PDU . .
F95 F 0.5545(9) 0.5504(14) 0.5527(6) 0.191(9) Uani 0.50 1 d PDU . .
F96 F 0.7413(7) 0.5530(8) 0.5133(4) 0.112(5) Uani 0.50 1 d PDU . .
P17 P 0.6534(6) 0.2687(5) 0.6745(3) 0.055(2) Uani 0.27 1 d PDU A 1
F97 F 0.6863(13) 0.3137(10) 0.6263(9) 0.106(9) Uani 0.27 1 d PDU A 1
F98 F 0.6495(17) 0.2231(10) 0.6451(9) 0.099(9) Uani 0.27 1 d PDU A 1
F99 F 0.6231(13) 0.2185(14) 0.7219(7) 0.110(10) Uani 0.27 1 d PDU A 1
F100 F 0.6558(14) 0.3119(16) 0.7055(13) 0.145(11) Uani 0.27 1 d PDU A 1
F101 F 0.5578(9) 0.3042(10) 0.6675(8) 0.065(5) Uani 0.27 1 d PDU A 1
F102 F 0.7494(11) 0.2315(12) 0.6830(10) 0.078(7) Uani 0.27 1 d PDU A 1
P18 P 1.2798(8) -0.1897(6) 0.2781(5) 0.104(3) Uani 0.36 1 d PDU B 2
F103 F 1.3364(15) -0.1476(12) 0.2443(9) 0.142(7) Uani 0.36 1 d PDU B 2
F104 F 1.3269(14) -0.2471(11) 0.2581(9) 0.116(5) Uani 0.36 1 d PDU B 2
F105 F 1.2226(13) -0.2331(10) 0.3144(9) 0.097(5) Uani 0.36 1 d PDU B 2
F106 F 1.2299(13) -0.1360(10) 0.3018(8) 0.109(5) Uani 0.36 1 d PDU B 2
F107 F 1.2122(13) -0.1676(11) 0.2428(8) 0.120(5) Uani 0.36 1 d PDU B 2
F108 F 1.3415(15) -0.2139(12) 0.3170(8) 0.112(5) Uani 0.36 1 d PDU B 2
P19 P 1.3036(7) -0.2179(6) 0.3075(5) 0.087(3) Uani 0.37 1 d PDU C 3
F109 F 1.3472(13) -0.1668(10) 0.2699(7) 0.099(5) Uani 0.37 1 d PDU C 3
F110 F 1.3635(12) -0.2699(10) 0.2827(8) 0.092(5) Uani 0.37 1 d PDU C 3
F111 F 1.2679(13) -0.2730(9) 0.3479(7) 0.096(5) Uani 0.37 1 d PDU C 3
F112 F 1.2464(11) -0.1652(8) 0.3323(7) 0.087(5) Uani 0.37 1 d PDU C 3
F113 F 1.2337(12) -0.2083(10) 0.2754(8) 0.097(4) Uani 0.37 1 d PDU C 3
F114 F 1.3748(12) -0.2308(11) 0.3409(8) 0.093(5) Uani 0.37 1 d PDU C 3
N1 N 0.6734(5) -0.0772(4) 0.3034(3) 0.0473(18) Uani 1 1 d U . .
N2 N 0.4939(4) -0.1409(3) 0.1604(3) 0.0356(16) Uani 1 1 d U . .
N3 N 1.0368(5) -0.4735(4) 0.4087(3) 0.0517(19) Uani 1 1 d U . .
N4 N 0.3887(4) 0.1805(3) 0.0370(2) 0.0329(16) Uani 1 1 d U . .
N5 N 1.1964(5) -0.3097(4) 0.1970(3) 0.0491(19) Uani 1 1 d U . .
N6 N 0.6341(5) -0.2804(4) 0.3828(3) 0.0459(18) Uani 1 1 d U . .
N8 N 0.7823(4) -0.1821(3) 0.1523(2) 0.0346(16) Uani 1 1 d U . .
N18 N 0.5408(6) 0.2462(4) 0.1927(3) 0.056(2) Uani 1 1 d U . .
C1 C 0.7337(6) -0.0447(5) 0.2834(4) 0.054(2) Uani 1 1 d U . .
H1 H 0.7918 -0.0665 0.2816 0.065 Uiso 1 1 calc R . .
C2 C 0.7107(7) 0.0201(5) 0.2657(4) 0.059(3) Uani 1 1 d U . .
H2 H 0.7534 0.0431 0.2527 0.071 Uiso 1 1 calc R . .
C3 C 0.6277(6) 0.0521(5) 0.2666(3) 0.047(2) Uani 1 1 d U . .
C4 C 0.5671(7) 0.0163(5) 0.2885(4) 0.051(2) Uani 1 1 d U . .
H4 H 0.5086 0.0371 0.2906 0.061 Uiso 1 1 calc R . .
C5 C 0.5914(6) -0.0481(5) 0.3067(4) 0.052(2) Uani 1 1 d U . .
H5 H 0.5501 -0.0721 0.3215 0.062 Uiso 1 1 calc R . .
C6 C 0.5986(7) 0.1222(5) 0.2427(4) 0.052(2) Uani 1 1 d U . .
C7 C 0.6494(7) 0.1523(5) 0.2034(4) 0.060(3) Uani 1 1 d U . .
H7 H 0.7045 0.1300 0.1934 0.072 Uiso 1 1 calc R . .
C8 C 0.6180(8) 0.2145(6) 0.1797(4) 0.065(3) Uani 1 1 d U . .
H8 H 0.6523 0.2355 0.1532 0.078 Uiso 1 1 calc R . .
C9 C 0.4930(8) 0.2186(5) 0.2307(4) 0.061(3) Uani 1 1 d U . .
H9 H 0.4387 0.2424 0.2404 0.073 Uiso 1 1 calc R . .
C10 C 0.5199(7) 0.1571(5) 0.2561(4) 0.062(3) Uani 1 1 d U . .
H10 H 0.4844 0.1381 0.2831 0.074 Uiso 1 1 calc R . .
C11 C 0.5070(8) 0.3099(5) 0.1606(4) 0.066(3) Uani 1 1 d U . .
H11A H 0.5531 0.3323 0.1464 0.079 Uiso 1 1 calc R . .
H11B H 0.4628 0.3356 0.1791 0.079 Uiso 1 1 calc R . .
C12 C 0.4702(7) 0.3020(5) 0.1215(4) 0.055(2) Uani 1 1 d U . .
C13 C 0.5224(7) 0.2929(5) 0.0784(4) 0.056(2) Uani 1 1 d U . .
H13 H 0.5793 0.2967 0.0727 0.067 Uiso 1 1 calc R . .
C14 C 0.4908(6) 0.2786(4) 0.0455(4) 0.047(2) Uani 1 1 d U . .
H14 H 0.5263 0.2726 0.0170 0.057 Uiso 1 1 calc R . .
C15 C 0.4085(6) 0.2727(4) 0.0525(3) 0.039(2) Uani 1 1 d U . .
C16 C 0.3565(7) 0.2847(4) 0.0934(4) 0.049(2) Uani 1 1 d U . .
H16 H 0.2989 0.2830 0.0976 0.059 Uiso 1 1 calc R . .
C17 C 0.3851(7) 0.2987(4) 0.1275(4) 0.051(2) Uani 1 1 d U . .
H17 H 0.3480 0.3063 0.1551 0.061 Uiso 1 1 calc R . .
C18 C 0.3759(6) 0.2514(4) 0.0184(3) 0.043(2) Uani 1 1 d U . .
H18A H 0.4072 0.2631 -0.0142 0.051 Uiso 1 1 calc R . .
H18B H 0.3150 0.2720 0.0165 0.051 Uiso 1 1 calc R . .
C19 C 0.4626(5) 0.1426(4) 0.0247(3) 0.035(2) Uani 1 1 d U . .
H19 H 0.5034 0.1605 0.0009 0.042 Uiso 1 1 calc R . .
C20 C 0.4802(5) 0.0784(4) 0.0461(3) 0.0332(19) Uani 1 1 d U . .
H20 H 0.5322 0.0518 0.0366 0.040 Uiso 1 1 calc R . .
C21 C 0.4214(5) 0.0527(4) 0.0816(3) 0.0299(18) Uani 1 1 d U . .
C22 C 0.3436(5) 0.0925(4) 0.0928(3) 0.0336(19) Uani 1 1 d U . .
H22 H 0.3015 0.0757 0.1163 0.040 Uiso 1 1 calc R . .
C23 C 0.3290(5) 0.1557(4) 0.0698(3) 0.0331(19) Uani 1 1 d U . .
H23 H 0.2759 0.1829 0.0770 0.040 Uiso 1 1 calc R . .
C24 C 0.4409(5) -0.0160(4) 0.1082(3) 0.0328(18) Uani 1 1 d U . .
C25 C 0.4888(5) -0.0620(4) 0.0855(3) 0.035(2) Uani 1 1 d U . .
H25 H 0.5050 -0.0506 0.0518 0.042 Uiso 1 1 calc R . .
C26 C 0.5121(6) -0.1241(4) 0.1127(3) 0.040(2) Uani 1 1 d U . .
H26 H 0.5419 -0.1558 0.0970 0.047 Uiso 1 1 calc R . .
C27 C 0.4458(6) -0.0967(5) 0.1828(3) 0.049(2) Uani 1 1 d U . .
H27 H 0.4305 -0.1092 0.2166 0.058 Uiso 1 1 calc R . .
C28 C 0.4191(6) -0.0346(5) 0.1573(3) 0.048(2) Uani 1 1 d U . .
H28 H 0.3855 -0.0043 0.1735 0.057 Uiso 1 1 calc R . .
C29 C 0.5310(6) -0.2059(4) 0.1904(3) 0.039(2) Uani 1 1 d U . .
H29A H 0.5678 -0.2319 0.1696 0.047 Uiso 1 1 calc R . .
H29B H 0.4851 -0.2270 0.2087 0.047 Uiso 1 1 calc R . .
C30 C 0.5820(6) -0.2004(4) 0.2247(3) 0.0355(19) Uani 1 1 d U . .
C31 C 0.5556(6) -0.2162(4) 0.2737(3) 0.041(2) Uani 1 1 d U . .
H31 H 0.5095 -0.2361 0.2852 0.049 Uiso 1 1 calc R . .
C32 C 0.5933(6) -0.2045(4) 0.3072(3) 0.044(2) Uani 1 1 d U . .
C33 C 0.6581(6) -0.1735(4) 0.2895(3) 0.043(2) Uani 1 1 d U . .
C34 C 0.6880(6) -0.1603(4) 0.2411(3) 0.040(2) Uani 1 1 d U . .
H34 H 0.7349 -0.1413 0.2297 0.048 Uiso 1 1 calc R . .
C35 C 0.6520(6) -0.1738(4) 0.2083(3) 0.0356(19) Uani 1 1 d U . .
C36 C 0.6953(7) -0.1478(5) 0.3195(4) 0.054(2) Uani 1 1 d U . .
H36A H 0.6727 -0.1626 0.3538 0.065 Uiso 1 1 calc R . .
H36B H 0.7576 -0.1640 0.3164 0.065 Uiso 1 1 calc R . .
C37 C 0.5637(7) -0.2274(5) 0.3606(3) 0.055(2) Uani 1 1 d U . .
H37A H 0.5508 -0.1923 0.3755 0.066 Uiso 1 1 calc R . .
H37B H 0.5118 -0.2428 0.3655 0.066 Uiso 1 1 calc R . .
C38 C 0.6800(7) -0.2736(5) 0.4121(3) 0.050(2) Uani 1 1 d U . .
H38 H 0.6602 -0.2389 0.4256 0.060 Uiso 1 1 calc R . .
C39 C 0.7555(6) -0.3163(4) 0.4229(3) 0.045(2) Uani 1 1 d U . .
H39 H 0.7884 -0.3098 0.4427 0.054 Uiso 1 1 calc R . .
C40 C 0.7843(6) -0.3685(4) 0.4054(3) 0.040(2) Uani 1 1 d U . .
C41 C 0.7293(6) -0.3771(4) 0.3796(3) 0.043(2) Uani 1 1 d U . .
H41 H 0.7427 -0.4149 0.3700 0.051 Uiso 1 1 calc R . .
C42 C 0.6574(6) -0.3325(5) 0.3680(3) 0.048(2) Uani 1 1 d U . .
H42 H 0.6228 -0.3385 0.3488 0.057 Uiso 1 1 calc R . .
C43 C 0.8690(6) -0.4087(4) 0.4097(3) 0.041(2) Uani 1 1 d U . .
C44 C 0.9180(7) -0.4109(5) 0.4424(3) 0.053(2) Uani 1 1 d U . .
H44 H 0.8929 -0.3902 0.4667 0.064 Uiso 1 1 calc R . .
C45 C 1.0025(7) -0.4421(5) 0.4411(4) 0.059(3) Uani 1 1 d U . .
H45 H 1.0357 -0.4410 0.4633 0.070 Uiso 1 1 calc R . .
C46 C 0.9901(7) -0.4770(5) 0.3777(4) 0.055(2) Uani 1 1 d U . .
H46 H 1.0153 -0.5014 0.3557 0.066 Uiso 1 1 calc R . .
C47 C 0.9079(7) -0.4459(5) 0.3783(4) 0.051(2) Uani 1 1 d U . .
H47 H 0.8755 -0.4493 0.3567 0.062 Uiso 1 1 calc R . .
C48 C 1.1310(7) -0.5028(5) 0.4029(4) 0.063(3) Uani 1 1 d U . .
H48A H 1.1559 -0.5037 0.4308 0.076 Uiso 1 1 calc R . .
H48B H 1.1410 -0.5470 0.4017 0.076 Uiso 1 1 calc R . .
C49 C 1.1725(6) -0.4650(5) 0.3577(4) 0.050(2) Uani 1 1 d U . .
C50 C 1.2054(6) -0.4900(5) 0.3188(4) 0.049(2) Uani 1 1 d U . .
H50 H 1.2047 -0.5322 0.3213 0.059 Uiso 1 1 calc R . .
C51 C 1.2393(6) -0.4524(5) 0.2763(4) 0.054(2) Uani 1 1 d U . .
H51 H 1.2637 -0.4700 0.2502 0.065 Uiso 1 1 calc R . .
C52 C 1.2384(6) -0.3900(5) 0.2713(4) 0.049(2) Uani 1 1 d U . .
C53 C 1.2033(7) -0.3660(5) 0.3102(4) 0.058(3) Uani 1 1 d U . .
H53 H 1.2010 -0.3230 0.3073 0.070 Uiso 1 1 calc R . .
C54 C 1.1715(7) -0.4033(5) 0.3531(4) 0.060(3) Uani 1 1 d U . .
H54 H 1.1489 -0.3861 0.3795 0.072 Uiso 1 1 calc R . .
C55 C 1.2709(6) -0.3490(5) 0.2240(4) 0.060(3) Uani 1 1 d U . .
H55A H 1.3113 -0.3760 0.2050 0.072 Uiso 1 1 calc R . .
H55B H 1.3007 -0.3209 0.2296 0.072 Uiso 1 1 calc R . .
C56 C 1.1653(7) -0.3378(5) 0.1741(4) 0.062(3) Uani 1 1 d U . .
H56 H 1.1968 -0.3776 0.1694 0.074 Uiso 1 1 calc R . .
C57 C 1.0886(7) -0.3102(5) 0.1573(4) 0.057(3) Uani 1 1 d U . .
H57 H 1.0662 -0.3309 0.1415 0.068 Uiso 1 1 calc R . .
C58 C 1.0441(6) -0.2520(5) 0.1634(3) 0.047(2) Uani 1 1 d U . .
C59 C 1.0808(6) -0.2206(5) 0.1837(3) 0.048(2) Uani 1 1 d U . .
H59 H 1.0533 -0.1790 0.1861 0.057 Uiso 1 1 calc R . .
C60 C 1.1578(6) -0.2511(5) 0.2002(4) 0.053(2) Uani 1 1 d U . .
H60 H 1.1839 -0.2303 0.2140 0.063 Uiso 1 1 calc R . .
C61 C 0.9541(6) -0.2266(5) 0.1545(3) 0.044(2) Uani 1 1 d U . .
C62 C 0.9012(6) -0.2684(5) 0.1668(3) 0.045(2) Uani 1 1 d U . .
H62 H 0.9246 -0.3130 0.1758 0.054 Uiso 1 1 calc R . .
C63 C 0.8152(6) -0.2452(4) 0.1659(3) 0.042(2) Uani 1 1 d U . .
H63 H 0.7792 -0.2736 0.1747 0.050 Uiso 1 1 calc R . .
C64 C 0.8336(6) -0.1411(4) 0.1374(3) 0.041(2) Uani 1 1 d U . .
H64 H 0.8098 -0.0968 0.1260 0.049 Uiso 1 1 calc R . .
C65 C 0.9175(6) -0.1625(5) 0.1385(3) 0.045(2) Uani 1 1 d U . .
H65 H 0.9523 -0.1331 0.1282 0.054 Uiso 1 1 calc R . .
C66 C 0.6899(6) -0.1587(4) 0.1558(3) 0.0367(19) Uani 1 1 d U . .
H66A H 0.6665 -0.1790 0.1384 0.044 Uiso 1 1 calc R . .
H66B H 0.6750 -0.1122 0.1409 0.044 Uiso 1 1 calc R . .
N1S N 1.4097(7) -0.0826(5) 0.3311(4) 0.084(3) Uani 1 1 d U . .
C1A C 1.3456(9) -0.0644(8) 0.3214(5) 0.088(4) Uani 1 1 d U . .
C2S C 1.2586(10) -0.0331(11) 0.3084(7) 0.161(9) Uani 1 1 d U . .
H2SA H 1.2606 -0.0184 0.2733 0.242 Uiso 1 1 calc R . .
H2SB H 1.2350 0.0032 0.3216 0.242 Uiso 1 1 calc R . .
H2SC H 1.2228 -0.0635 0.3217 0.242 Uiso 1 1 calc R . .
N2S N 1.3153(6) 0.2552(4) -0.0904(3) 0.051(2) Uani 1 1 d U . .
C3S C 1.2507(7) 0.2544(4) -0.0674(4) 0.046(2) Uani 1 1 d U . .
C4S C 1.1684(7) 0.2528(5) -0.0383(4) 0.059(3) Uani 1 1 d U . .
H4SA H 1.1242 0.2667 -0.0594 0.088 Uiso 1 1 calc R . .
H4SB H 1.1565 0.2813 -0.0179 0.088 Uiso 1 1 calc R . .
H4SC H 1.1692 0.2095 -0.0180 0.088 Uiso 1 1 calc R . .
N3S N 1.205(3) 0.000(2) 0.1678(19) 0.131(17) Uani 0.48(6) 1 d PDU D 1
N3T N 1.213(2) -0.046(4) 0.1926(12) 0.159(19) Uani 0.52(6) 1 d PDU D 2
C5S C 1.1997(8) -0.0420(10) 0.1535(6) 0.107(6) Uani 1 1 d DU . .
C6S C 1.1849(9) -0.0632(6) 0.1183(5) 0.091(4) Uani 1 1 d U D .
H6SA H 1.1276 -0.0418 0.1098 0.137 Uiso 1 1 calc R . .
H6SB H 1.1902 -0.1092 0.1302 0.137 Uiso 1 1 calc R . .
H6SC H 1.2263 -0.0539 0.0898 0.137 Uiso 1 1 calc R . .
N4S N 1.1153(5) 0.2023(4) 0.0968(3) 0.057(2) Uani 1 1 d U . .
C7S C 1.0806(6) 0.1769(5) 0.0821(4) 0.052(3) Uani 1 1 d U . .
C8S C 1.0385(7) 0.1432(6) 0.0651(5) 0.086(4) Uani 1 1 d U . .
H8SA H 1.0461 0.1561 0.0299 0.130 Uiso 1 1 calc R . .
H8SB H 0.9779 0.1529 0.0769 0.130 Uiso 1 1 calc R . .
H8SC H 1.0626 0.0974 0.0769 0.130 Uiso 1 1 calc R . .
N5S N 1.0213(8) 0.4465(5) 0.2838(4) 0.098(4) Uani 1 1 d U . .
C9S C 1.0189(6) 0.4933(5) 0.2644(3) 0.042(2) Uani 1 1 d U . .
C10S C 1.0095(7) 0.5639(5) 0.2439(4) 0.067(3) Uani 1 1 d U . .
H10E H 1.0177 0.5748 0.2087 0.101 Uiso 1 1 calc R . .
H10F H 1.0520 0.5765 0.2548 0.101 Uiso 1 1 calc R . .
H10G H 0.9527 0.5863 0.2548 0.101 Uiso 1 1 calc R . .
N6S N 0.9665(6) 0.6151(4) 0.1150(4) 0.067(3) Uani 1 1 d U . .
C11S C 1.0089(7) 0.5972(5) 0.0852(4) 0.055(3) Uani 1 1 d U . .
C12S C 1.0645(7) 0.5718(7) 0.0477(5) 0.081(4) Uani 1 1 d U . .
H12C H 1.0510 0.6005 0.0162 0.121 Uiso 1 1 calc R . .
H12D H 1.0565 0.5299 0.0508 0.121 Uiso 1 1 calc R . .
H12E H 1.1235 0.5679 0.0508 0.121 Uiso 1 1 calc R . .
N7S N 0.7702(8) 0.4684(5) 0.4276(4) 0.090(3) Uani 1 1 d U . .
C13S C 0.7675(19) 0.4391(14) 0.4695(9) 0.211(13) Uani 1 1 d U . .
C14S C 0.7717(18) 0.4014(12) 0.5171(8) 0.224(14) Uani 1 1 d U . .
H14A H 0.8013 0.3576 0.5175 0.336 Uiso 1 1 calc R . .
H14B H 0.7142 0.4023 0.5339 0.336 Uiso 1 1 calc R . .
H14C H 0.8024 0.4178 0.5333 0.336 Uiso 1 1 calc R . .
N8S N 0.8183(7) 0.3390(6) 0.2403(5) 0.108(4) Uani 1 1 d U . .
C15S C 0.7482(8) 0.3454(6) 0.2353(4) 0.071(3) Uani 1 1 d U . .
C16S C 0.6628(8) 0.3546(7) 0.2290(5) 0.091(4) Uani 1 1 d U . .
H16A H 0.6574 0.3684 0.1946 0.137 Uiso 1 1 calc R . .
H16B H 0.6266 0.3871 0.2441 0.137 Uiso 1 1 calc R . .
H16C H 0.6453 0.3146 0.2441 0.137 Uiso 1 1 calc R . .
N9 N 1.0342(4) 0.3755(3) 0.1418(2) 0.0344(16) Uani 1 1 d U . .
N10 N 0.6277(4) 0.5668(3) 0.1153(2) 0.0339(16) Uani 1 1 d U . .
N11 N 0.5106(5) 0.4761(4) 0.3420(3) 0.0428(18) Uani 1 1 d U . .
N12 N 0.9185(4) 0.2863(3) 0.3635(2) 0.0333(16) Uani 1 1 d U . .
N13 N 0.9871(4) 0.1749(3) 0.2151(2) 0.0349(16) Uani 1 1 d U . .
N14 N 0.9960(5) -0.1306(4) 0.3595(3) 0.0479(19) Uani 1 1 d U . .
N15 N 1.2491(6) -0.0816(4) 0.4866(3) 0.056(2) Uani 1 1 d U . .
N16 N 1.2068(5) 0.2318(3) 0.3537(3) 0.0395(17) Uani 1 1 d U . .
C67 C 0.9920(5) 0.3724(4) 0.1096(3) 0.0346(19) Uani 1 1 d U . .
H67 H 1.0155 0.3416 0.0924 0.042 Uiso 1 1 calc R . .
C68 C 0.9147(5) 0.4133(4) 0.1010(3) 0.0327(19) Uani 1 1 d U . .
H68 H 0.8856 0.4112 0.0773 0.039 Uiso 1 1 calc R . .
C69 C 0.8789(5) 0.4577(4) 0.1264(3) 0.0318(18) Uani 1 1 d U . .
C70 C 0.9271(5) 0.4616(4) 0.1578(3) 0.036(2) Uani 1 1 d U . .
H70 H 0.9059 0.4931 0.1746 0.043 Uiso 1 1 calc R . .
C71 C 1.0046(6) 0.4208(4) 0.1651(3) 0.040(2) Uani 1 1 d U . .
H71 H 1.0375 0.4244 0.1863 0.048 Uiso 1 1 calc R . .
C72 C 0.7913(5) 0.4962(4) 0.1215(3) 0.0291(18) Uani 1 1 d U . .
C73 C 0.7320(5) 0.4732(4) 0.1110(3) 0.037(2) Uani 1 1 d U . .
H73 H 0.7478 0.4323 0.1060 0.044 Uiso 1 1 calc R . .
C74 C 0.6494(6) 0.5088(4) 0.1077(3) 0.037(2) Uani 1 1 d U . .
H74 H 0.6086 0.4928 0.1003 0.045 Uiso 1 1 calc R . .
C75 C 0.6846(5) 0.5900(4) 0.1255(3) 0.0342(19) Uani 1 1 d U . .
H75 H 0.6674 0.6310 0.1305 0.041 Uiso 1 1 calc R . .
C76 C 0.7666(5) 0.5567(4) 0.1289(3) 0.0334(19) Uani 1 1 d U . .
H76 H 0.8062 0.5740 0.1361 0.040 Uiso 1 1 calc R . .
C77 C 0.5361(5) 0.6015(4) 0.1181(3) 0.044(2) Uani 1 1 d U . .
H77A H 0.5056 0.5882 0.0992 0.053 Uiso 1 1 calc R . .
H77B H 0.5304 0.6479 0.1052 0.053 Uiso 1 1 calc R . .
C78 C 0.5007(5) 0.5846(4) 0.1704(3) 0.039(2) Uani 1 1 d U . .
C79 C 0.4731(6) 0.5279(4) 0.1903(3) 0.044(2) Uani 1 1 d U . .
H79 H 0.4710 0.5034 0.1703 0.053 Uiso 1 1 calc R . .
C80 C 0.4492(6) 0.5082(5) 0.2397(4) 0.048(2) Uani 1 1 d U . .
H80 H 0.4309 0.4699 0.2534 0.057 Uiso 1 1 calc R . .
C81 C 0.4515(5) 0.5440(4) 0.2696(3) 0.043(2) Uani 1 1 d U . .
C82 C 0.4754(5) 0.6010(4) 0.2485(4) 0.043(2) Uani 1 1 d U . .
H82 H 0.4753 0.6266 0.2681 0.051 Uiso 1 1 calc R . .
C83 C 0.4992(6) 0.6210(5) 0.1997(3) 0.044(2) Uani 1 1 d U . .
H83 H 0.5148 0.6604 0.1861 0.053 Uiso 1 1 calc R . .
C84 C 0.4315(6) 0.5194(5) 0.3232(3) 0.048(2) Uani 1 1 d U . .
H84A H 0.4117 0.5551 0.3379 0.058 Uiso 1 1 calc R . .
H84B H 0.3864 0.4962 0.3310 0.058 Uiso 1 1 calc R . .
C85 C 0.5694(6) 0.4998(5) 0.3487(4) 0.049(2) Uani 1 1 d U . .
H85 H 0.5566 0.5436 0.3470 0.058 Uiso 1 1 calc R . .
C86 C 0.6487(6) 0.4625(4) 0.3581(4) 0.047(2) Uani 1 1 d U . .
H86 H 0.6899 0.4805 0.3628 0.056 Uiso 1 1 calc R . .
C87 C 0.6683(5) 0.3985(4) 0.3607(3) 0.0356(19) Uani 1 1 d U . .
C88 C 0.6039(6) 0.3744(5) 0.3564(4) 0.050(2) Uani 1 1 d U . .
H88 H 0.6136 0.3304 0.3599 0.060 Uiso 1 1 calc R . .
C89 C 0.5251(6) 0.4145(5) 0.3470(4) 0.051(2) Uani 1 1 d U . .
H89 H 0.4811 0.3977 0.3440 0.061 Uiso 1 1 calc R . .
C90 C 0.7558(6) 0.3595(4) 0.3647(3) 0.0346(19) Uani 1 1 d U . .
C91 C 0.8242(6) 0.3864(4) 0.3459(3) 0.038(2) Uani 1 1 d U . .
H91 H 0.8150 0.4312 0.3329 0.046 Uiso 1 1 calc R . .
C92 C 0.9036(6) 0.3499(4) 0.3457(3) 0.042(2) Uani 1 1 d U . .
H92 H 0.9499 0.3692 0.3329 0.050 Uiso 1 1 calc R . .
C93 C 0.8554(6) 0.2581(4) 0.3830(3) 0.041(2) Uani 1 1 d U . .
H93 H 0.8670 0.2134 0.3964 0.049 Uiso 1 1 calc R . .
C94 C 0.7729(6) 0.2938(4) 0.3839(3) 0.045(2) Uani 1 1 d U . .
H94 H 0.7276 0.2736 0.3978 0.055 Uiso 1 1 calc R . .
C95 C 1.0073(6) 0.2472(4) 0.3602(3) 0.041(2) Uani 1 1 d U . .
H95A H 1.0078 0.2017 0.3745 0.049 Uiso 1 1 calc R . .
H95B H 1.0410 0.2587 0.3785 0.049 Uiso 1 1 calc R . .
C96 C 1.0466(5) 0.2585(4) 0.3081(3) 0.0327(18) Uani 1 1 d U . .
C97 C 1.1152(5) 0.2871(4) 0.2904(3) 0.0366(19) Uani 1 1 d U . .
C98 C 1.1379(5) 0.3058(4) 0.2410(3) 0.0351(19) Uani 1 1 d U . .
H98 H 1.1823 0.3271 0.2283 0.042 Uiso 1 1 calc R . .
C99 C 1.0971(5) 0.2939(4) 0.2101(3) 0.0339(18) Uani 1 1 d U . .
C100 C 1.1128(6) 0.3250(4) 0.1561(3) 0.040(2) Uani 1 1 d U . .
H10A H 1.1620 0.3442 0.1487 0.048 Uiso 1 1 calc R . .
H10B H 1.1249 0.2930 0.1383 0.048 Uiso 1 1 calc R . .
C101 C 1.0337(5) 0.2600(4) 0.2276(3) 0.0338(18) Uani 1 1 d U . .
C102 C 1.0091(6) 0.2442(4) 0.2769(3) 0.038(2) Uani 1 1 d U . .
H102 H 0.9647 0.2228 0.2896 0.045 Uiso 1 1 calc R . .
C103 C 0.9922(6) 0.2426(4) 0.1955(3) 0.041(2) Uani 1 1 d U . .
H10C H 1.0250 0.2491 0.1631 0.049 Uiso 1 1 calc R . .
H10D H 0.9345 0.2704 0.1925 0.049 Uiso 1 1 calc R . .
C104 C 1.0607(6) 0.1294(4) 0.2162(3) 0.039(2) Uani 1 1 d U . .
H104 H 1.1127 0.1405 0.2017 0.046 Uiso 1 1 calc R . .
C105 C 1.0591(6) 0.0665(4) 0.2387(3) 0.040(2) Uani 1 1 d U . .
H105 H 1.1100 0.0341 0.2386 0.048 Uiso 1 1 calc R . .
C106 C 0.9834(6) 0.0507(4) 0.2615(3) 0.042(2) Uani 1 1 d U . .
C107 C 0.9097(6) 0.0993(5) 0.2575(3) 0.046(2) Uani 1 1 d U . .
H107 H 0.8566 0.0895 0.2711 0.056 Uiso 1 1 calc R . .
C108 C 0.9128(6) 0.1606(5) 0.2344(4) 0.045(2) Uani 1 1 d U . .
H108 H 0.8620 0.1932 0.2320 0.055 Uiso 1 1 calc R . .
C109 C 0.9842(6) -0.0146(5) 0.2925(3) 0.046(2) Uani 1 1 d U . .
C110 C 1.0493(7) -0.0665(5) 0.2868(4) 0.056(3) Uani 1 1 d U . .
H110 H 1.0907 -0.0621 0.2593 0.068 Uiso 1 1 calc R . .
C111 C 1.0539(8) -0.1246(5) 0.3212(4) 0.060(3) Uani 1 1 d U . .
H111 H 1.0986 -0.1601 0.3174 0.072 Uiso 1 1 calc R . .
C112 C 0.9296(7) -0.0826(5) 0.3642(4) 0.054(2) Uani 1 1 d U . .
H112 H 0.8870 -0.0888 0.3909 0.065 Uiso 1 1 calc R . .
C113 C 0.9221(6) -0.0249(5) 0.3311(3) 0.048(2) Uani 1 1 d U . .
H113 H 0.8738 0.0086 0.3345 0.057 Uiso 1 1 calc R . .
C114 C 1.0114(7) -0.1902(5) 0.4012(4) 0.059(3) Uani 1 1 d U . .
H11C H 1.0389 -0.2277 0.3891 0.071 Uiso 1 1 calc R . .
H11D H 0.9571 -0.1967 0.4208 0.071 Uiso 1 1 calc R . .
C115 C 1.0692(7) -0.1819(4) 0.4318(4) 0.052(2) Uani 1 1 d U . .
C116 C 1.1527(9) -0.2063(8) 0.4262(6) 0.104(5) Uani 1 1 d U . .
H116 H 1.1750 -0.2314 0.4044 0.125 Uiso 1 1 calc R . .
C117 C 1.2093(10) -0.1968(8) 0.4507(5) 0.100(4) Uani 1 1 d U . .
H117 H 1.2684 -0.2148 0.4457 0.120 Uiso 1 1 calc R . .
C118 C 1.1761(8) -0.1604(5) 0.4823(4) 0.061(3) Uani 1 1 d U . .
C119 C 1.0896(10) -0.1381(6) 0.4896(5) 0.087(4) Uani 1 1 d U . .
H119 H 1.0656 -0.1155 0.5129 0.105 Uiso 1 1 calc R . .
C120 C 1.0382(8) -0.1478(6) 0.4642(5) 0.075(3) Uani 1 1 d U . .
H120 H 0.9789 -0.1304 0.4692 0.090 Uiso 1 1 calc R . .
C121 C 1.2370(8) -0.1485(5) 0.5088(4) 0.066(3) Uani 1 1 d U . .
H12A H 1.2139 -0.1544 0.5431 0.079 Uiso 1 1 calc R . .
H12B H 1.2923 -0.1795 0.5069 0.079 Uiso 1 1 calc R . .
C122 C 1.3067(8) -0.0698(5) 0.4490(4) 0.063(3) Uani 1 1 d U . .
H122 H 1.3438 -0.1041 0.4381 0.076 Uiso 1 1 calc R . .
C123 C 1.3138(7) -0.0089(5) 0.4252(4) 0.059(3) Uani 1 1 d U . .
H123 H 1.3564 -0.0013 0.3987 0.071 Uiso 1 1 calc R . .
C124 C 1.2589(6) 0.0409(4) 0.4400(3) 0.043(2) Uani 1 1 d U . .
C125 C 1.2030(7) 0.0272(5) 0.4808(3) 0.052(2) Uani 1 1 d U . .
H125 H 1.1666 0.0606 0.4930 0.063 Uiso 1 1 calc R . .
C126 C 1.1995(8) -0.0348(5) 0.5041(4) 0.060(3) Uani 1 1 d U . .
H126 H 1.1616 -0.0441 0.5328 0.071 Uiso 1 1 calc R . .
C127 C 1.2534(5) 0.1085(4) 0.4100(3) 0.037(2) Uani 1 1 d U . .
C128 C 1.2703(5) 0.1228(4) 0.3606(3) 0.036(2) Uani 1 1 d U . .
H128 H 1.2982 0.0901 0.3456 0.043 Uiso 1 1 calc R . .
C129 C 1.2466(5) 0.1847(4) 0.3330(3) 0.040(2) Uani 1 1 d U . .
H129 H 1.2584 0.1943 0.2990 0.048 Uiso 1 1 calc R . .
C130 C 1.1997(6) 0.2195(5) 0.4018(3) 0.047(2) Uani 1 1 d U . .
H130 H 1.1788 0.2536 0.4160 0.057 Uiso 1 1 calc R . .
C131 C 1.2222(6) 0.1592(4) 0.4302(3) 0.045(2) Uani 1 1 d U . .
H131 H 1.2166 0.1514 0.4641 0.054 Uiso 1 1 calc R . .
C132 C 1.1672(6) 0.2950(4) 0.3230(3) 0.042(2) Uani 1 1 d U . .
H13A H 1.2118 0.3167 0.3036 0.051 Uiso 1 1 calc R . .
H13B H 1.1306 0.3215 0.3435 0.051 Uiso 1 1 calc R . .
N9S N 0.984(4) -0.005(3) 0.002(3) 0.115(4) Uani 0.226(10) 1 d PDU . 1
C17S C 0.941(4) 0.117(3) -0.046(2) 0.115(4) Uani 0.226(10) 1 d PDU . 1
H17A H 0.9596 0.1284 -0.0809 0.172 Uiso 0.226(10) 1 calc PR . 1
H17B H 0.9667 0.1386 -0.0311 0.172 Uiso 0.226(10) 1 calc PR . 1
H17C H 0.8795 0.1306 -0.0403 0.172 Uiso 0.226(10) 1 calc PR . 1
C18S C 0.968(4) 0.050(3) -0.026(2) 0.115(4) Uani 0.226(10) 1 d PDU . 1
N9T N 0.9392(11) 0.1966(9) -0.0472(6) 0.115(4) Uani 0.774(10) 1 d PDU . 2
C17T C 0.8837(14) 0.1673(11) -0.0245(7) 0.115(4) Uani 0.774(10) 1 d PDU . 2
C18T C 0.8182(13) 0.1407(10) 0.0079(7) 0.115(4) Uani 0.774(10) 1 d PDU . 2
H18C H 0.7780 0.1372 -0.0106 0.172 Uiso 0.774(10) 1 calc PR . 2
H18D H 0.7884 0.1681 0.0286 0.172 Uiso 0.774(10) 1 calc PR . 2
H18E H 0.8433 0.0984 0.0278 0.172 Uiso 0.774(10) 1 calc PR . 2
N10S N 0.6124(9) -0.0081(6) 0.1709(4) 0.096(4) Uani 1 1 d U . .
C19S C 0.6344(10) 0.0320(6) 0.1410(5) 0.078(4) Uani 1 1 d U . .
C20S C 0.6639(10) 0.0845(6) 0.1024(5) 0.096(4) Uani 1 1 d U . .
H20A H 0.6618 0.0798 0.0709 0.145 Uiso 1 1 calc R . .
H20B H 0.7222 0.0827 0.1054 0.145 Uiso 1 1 calc R . .
H20C H 0.6271 0.1253 0.1054 0.145 Uiso 1 1 calc R . .
N11S N 0.5856(7) 0.3914(5) -0.0332(4) 0.078(3) Uani 1 1 d U . .
C21S C 0.6569(8) 0.3684(5) -0.0405(4) 0.060(3) Uani 1 1 d U . .
C22S C 0.7460(7) 0.3387(6) -0.0490(5) 0.078(4) Uani 1 1 d U . .
H22A H 0.7641 0.3476 -0.0837 0.117 Uiso 1 1 calc R . .
H22B H 0.7553 0.2927 -0.0345 0.117 Uiso 1 1 calc R . .
H22C H 0.7789 0.3556 -0.0345 0.117 Uiso 1 1 calc R . .
N12S N 0.4641(7) 0.0666(5) 0.3785(4) 0.083(3) Uani 1 1 d U E .
C23S C 0.4939(12) 0.0728(12) 0.4046(7) 0.143(8) Uani 1 1 d DU . .
C24S C 0.554(4) 0.062(3) 0.4471(12) 0.25(3) Uani 0.58(4) 1 d PDU E 1
H24A H 0.5398 0.0290 0.4757 0.374 Uiso 0.58(4) 1 calc PR E 1
H24B H 0.5437 0.1019 0.4554 0.374 Uiso 0.58(4) 1 calc PR E 1
H24C H 0.6141 0.0493 0.4348 0.374 Uiso 0.58(4) 1 calc PR E 1
C24T C 0.514(6) 0.123(3) 0.430(2) 0.25(3) Uani 0.42(4) 1 d PDU E 2
H24D H 0.5419 0.1538 0.4050 0.374 Uiso 0.42(4) 1 calc PR E 2
H24E H 0.5510 0.0990 0.4548 0.374 Uiso 0.42(4) 1 calc PR E 2
H24F H 0.4605 0.1460 0.4441 0.374 Uiso 0.42(4) 1 calc PR E 2
N13S N 0.5073(7) 0.4514(5) 0.0889(4) 0.078(3) Uani 1 1 d U . .
C25S C 0.4607(8) 0.4531(5) 0.0640(5) 0.061(3) Uani 1 1 d U . .
C26S C 0.4036(7) 0.4542(5) 0.0331(4) 0.059(3) Uani 1 1 d U . .
H26A H 0.4272 0.4693 -0.0006 0.088 Uiso 1 1 calc R . .
H26B H 0.3487 0.4828 0.0393 0.088 Uiso 1 1 calc R . .
H26C H 0.3961 0.4113 0.0394 0.088 Uiso 1 1 calc R . .
N14S N 0.5260(17) 0.3620(13) 0.6347(12) 0.167(7) Uani 0.73 1 d PU F 2
C27S C 0.585(2) 0.3555(15) 0.6110(15) 0.167(7) Uani 0.73 1 d PU F 2
C28S C 0.6746(19) 0.3435(14) 0.5829(13) 0.167(7) Uani 0.73 1 d PU F 2
H28A H 0.6705 0.3600 0.5483 0.251 Uiso 0.73 1 calc PR F 2
H28B H 0.7003 0.2977 0.5909 0.251 Uiso 0.73 1 calc PR F 2
H28C H 0.7097 0.3650 0.5916 0.251 Uiso 0.73 1 calc PR F 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 0.0440(14) 0.0338(13) 0.0357(14) -0.0112(11) -0.0125(11) -0.0018(11)
F1 0.079(4) 0.037(3) 0.048(3) -0.011(2) -0.004(3) -0.021(3)
F2 0.057(3) 0.036(3) 0.045(3) -0.012(2) -0.021(3) 0.007(2)
F3 0.070(4) 0.075(4) 0.070(4) -0.032(3) -0.006(3) -0.034(3)
F4 0.090(4) 0.067(4) 0.082(4) -0.037(3) -0.060(4) 0.027(3)
F5 0.081(4) 0.045(3) 0.037(3) -0.014(2) -0.008(3) -0.013(3)
F6 0.045(3) 0.067(4) 0.047(3) -0.028(3) -0.005(2) -0.009(3)
P2 0.0468(15) 0.0444(14) 0.0408(14) -0.0117(12) -0.0034(12) -0.0206(12)
F7 0.053(3) 0.086(4) 0.089(4) -0.056(4) -0.005(3) -0.020(3)
F8 0.082(4) 0.083(4) 0.050(3) 0.004(3) -0.013(3) -0.025(3)
F9 0.072(4) 0.054(3) 0.081(4) -0.031(3) -0.007(3) -0.020(3)
F10 0.070(4) 0.059(3) 0.050(3) -0.001(3) -0.003(3) -0.020(3)
F11 0.051(3) 0.058(4) 0.076(4) -0.022(3) 0.004(3) -0.025(3)
F12 0.065(3) 0.068(4) 0.058(4) -0.013(3) -0.003(3) -0.039(3)
P3 0.0332(13) 0.0299(13) 0.0759(19) -0.0106(13) -0.0062(13) -0.0059(11)
F13 0.040(3) 0.045(3) 0.074(4) -0.015(3) -0.003(3) -0.006(2)
F14 0.050(3) 0.034(3) 0.085(4) -0.011(3) -0.010(3) -0.008(2)
F15 0.037(3) 0.046(3) 0.178(7) -0.009(4) -0.010(4) -0.010(3)
F16 0.047(4) 0.032(3) 0.189(7) -0.011(4) -0.019(4) -0.009(3)
F17 0.100(5) 0.111(6) 0.112(5) -0.061(4) -0.039(4) -0.016(5)
F18 0.087(5) 0.082(5) 0.064(4) -0.015(3) 0.010(3) -0.004(4)
P4 0.0651(18) 0.0445(15) 0.0419(15) -0.0112(12) -0.0065(13) -0.0221(13)
F19 0.073(4) 0.055(3) 0.047(3) -0.010(3) -0.011(3) -0.026(3)
F20 0.087(4) 0.050(3) 0.054(4) -0.020(3) -0.008(3) -0.028(3)
F21 0.088(4) 0.049(3) 0.046(3) -0.012(3) -0.013(3) -0.016(3)
F22 0.088(4) 0.052(3) 0.056(4) -0.015(3) -0.020(3) -0.031(3)
F23 0.068(3) 0.055(3) 0.052(3) -0.016(3) -0.001(3) -0.027(3)
F24 0.064(3) 0.078(4) 0.048(3) -0.024(3) 0.000(3) -0.026(3)
P5 0.0465(15) 0.0415(15) 0.0423(15) -0.0035(12) 0.0069(12) -0.0004(12)
F25 0.073(4) 0.043(3) 0.054(4) -0.002(3) 0.010(3) 0.004(3)
F26 0.066(4) 0.091(5) 0.054(3) 0.012(3) -0.016(3) -0.031(3)
F27 0.061(4) 0.048(3) 0.049(3) -0.004(3) -0.001(3) -0.013(3)
F28 0.113(5) 0.051(4) 0.052(3) -0.011(3) -0.002(3) -0.025(3)
F29 0.059(4) 0.068(4) 0.090(5) 0.011(4) 0.026(3) 0.007(3)
F30 0.040(3) 0.040(3) 0.055(3) -0.007(3) 0.002(2) -0.001(2)
P6 0.0493(16) 0.0395(15) 0.090(2) -0.0143(15) -0.0151(15) -0.0056(13)
F31 0.259(11) 0.100(6) 0.161(7) -0.083(6) -0.116(7) 0.037(7)
F32 0.135(7) 0.052(4) 0.189(8) 0.032(4) -0.085(6) -0.034(4)
F33 0.260(10) 0.062(4) 0.065(5) -0.006(4) 0.050(5) 0.030(6)
F34 0.074(4) 0.072(4) 0.063(4) -0.011(3) -0.006(3) -0.039(3)
F35 0.070(5) 0.171(9) 0.247(10) 0.128(7) -0.067(6) -0.074(5)
F36 0.068(4) 0.140(7) 0.107(6) -0.023(5) -0.032(4) -0.020(4)
P7 0.0639(19) 0.0518(17) 0.0689(19) -0.0245(15) -0.0017(15) -0.0175(14)
F37 0.128(6) 0.065(4) 0.124(6) -0.034(4) -0.017(5) 0.025(4)
F38 0.159(8) 0.113(6) 0.068(4) -0.026(4) 0.015(4) -0.067(5)
F39 0.053(4) 0.126(6) 0.165(7) -0.075(5) -0.017(4) 0.006(4)
F40 0.120(6) 0.090(5) 0.068(4) -0.020(3) -0.002(4) -0.051(4)
F41 0.152(7) 0.127(6) 0.110(6) -0.054(5) 0.022(5) -0.103(6)
F42 0.053(4) 0.084(4) 0.103(5) -0.039(4) -0.006(3) -0.026(3)
P8 0.0450(16) 0.083(2) 0.0441(16) -0.0228(15) -0.0028(12) 0.0017(14)
F43 0.049(4) 0.112(5) 0.057(4) -0.014(3) -0.011(3) 0.009(3)
F44 0.043(3) 0.071(4) 0.052(3) -0.027(3) -0.001(2) -0.006(3)
F45 0.055(3) 0.085(4) 0.047(3) -0.022(3) -0.007(3) 0.000(3)
F46 0.052(4) 0.129(6) 0.053(4) -0.022(4) 0.005(3) 0.011(3)
F47 0.092(5) 0.072(4) 0.067(4) -0.036(3) 0.000(3) 0.011(3)
F48 0.064(4) 0.102(4) 0.053(4) -0.025(3) 0.008(3) -0.030(3)
P9 0.105(3) 0.0511(18) 0.070(2) -0.0257(16) -0.0318(19) -0.0097(16)
F49 0.125(7) 0.109(6) 0.097(5) 0.010(4) -0.031(4) -0.026(5)
F50 0.079(5) 0.066(4) 0.203(9) -0.002(5) -0.040(5) -0.016(3)
F51 0.281(15) 0.51(2) 0.059(5) -0.071(7) -0.003(6) -0.226(12)
F52 0.255(9) 0.064(5) 0.284(13) -0.052(7) 0.133(10) 0.012(6)
F53 0.246(10) 0.119(7) 0.162(8) -0.018(6) -0.063(8) -0.108(7)
F54 0.091(5) 0.044(4) 0.299(12) 0.028(5) -0.098(7) -0.023(4)
P10 0.122(3) 0.0442(16) 0.0461(17) -0.0142(14) 0.0012(17) -0.0311(17)
F55 0.163(7) 0.052(4) 0.097(5) -0.033(4) 0.041(5) -0.047(4)
F56 0.115(5) 0.048(3) 0.051(3) -0.006(3) 0.003(3) -0.026(3)
F57 0.226(9) 0.044(3) 0.048(4) -0.010(3) 0.015(5) -0.038(4)
F58 0.239(9) 0.075(5) 0.046(4) -0.023(3) 0.017(4) -0.062(6)
F59 0.145(6) 0.154(8) 0.094(6) -0.054(6) -0.028(5) -0.034(5)
F60 0.116(5) 0.165(8) 0.101(6) -0.072(6) 0.022(4) -0.065(5)
P11 0.082(2) 0.0608(19) 0.082(2) -0.0264(17) -0.0353(19) -0.0041(16)
F61 0.095(6) 0.102(6) 0.360(13) -0.125(8) -0.084(8) 0.017(5)
F62 0.095(6) 0.169(8) 0.098(5) 0.021(5) -0.042(4) -0.073(5)
F63 0.114(6) 0.060(4) 0.139(7) -0.028(4) -0.007(5) 0.000(4)
F64 0.153(9) 0.330(14) 0.081(5) -0.091(6) -0.036(5) -0.015(8)
F65 0.090(5) 0.105(6) 0.270(10) -0.118(7) -0.083(6) 0.013(4)
F66 0.101(5) 0.109(5) 0.088(5) -0.039(4) 0.004(4) -0.051(4)
P12 0.068(2) 0.0627(19) 0.080(2) -0.0230(17) -0.0138(16) -0.0304(16)
F67 0.108(5) 0.079(5) 0.099(5) -0.014(4) -0.049(4) -0.029(4)
F68 0.066(4) 0.054(3) 0.104(5) -0.020(3) -0.015(3) -0.016(3)
F69 0.061(4) 0.099(5) 0.073(4) -0.019(4) -0.012(3) -0.026(4)
F70 0.129(6) 0.062(4) 0.096(5) -0.014(3) -0.032(4) -0.036(4)
F71 0.094(4) 0.107(5) 0.077(4) -0.028(4) -0.001(3) -0.062(4)
F72 0.053(4) 0.094(5) 0.110(5) -0.042(4) -0.004(3) -0.025(3)
P13 0.062(2) 0.088(2) 0.105(3) -0.058(2) -0.0426(19) 0.0104(17)
F73 0.072(4) 0.095(5) 0.154(7) -0.074(5) -0.053(4) 0.006(3)
F74 0.093(5) 0.098(5) 0.139(7) -0.056(5) -0.040(5) 0.025(4)
F75 0.059(4) 0.144(6) 0.095(5) -0.056(5) -0.021(4) -0.007(4)
F76 0.084(5) 0.085(4) 0.125(6) -0.052(4) -0.012(4) -0.012(4)
F77 0.108(6) 0.153(7) 0.091(5) -0.057(5) -0.040(4) 0.001(5)
F78 0.070(4) 0.135(6) 0.092(4) -0.052(4) -0.023(4) -0.023(4)
P14 0.090(2) 0.130(3) 0.0462(18) -0.0371(19) 0.0085(16) -0.065(2)
F79 0.217(11) 0.162(7) 0.114(6) 0.023(5) -0.045(6) -0.119(7)
F80 0.072(4) 0.140(6) 0.086(5) -0.065(4) 0.003(3) -0.038(4)
F81 0.159(9) 0.130(6) 0.164(7) -0.014(5) -0.062(6) -0.075(6)
F82 0.135(6) 0.242(10) 0.041(4) -0.053(5) 0.014(4) -0.140(7)
F83 0.145(7) 0.213(9) 0.116(6) -0.121(7) 0.020(5) -0.071(7)
F84 0.075(5) 0.247(9) 0.149(7) -0.139(7) -0.023(5) -0.025(6)
P15 0.037(3) 0.217(9) 0.039(4) -0.013(4) 0.002(3) -0.001(4)
F85 0.082(8) 0.163(14) 0.072(9) -0.001(8) -0.028(7) -0.038(9)
F86 0.084(10) 0.259(15) 0.073(9) 0.019(10) -0.005(9) 0.044(12)
F87 0.136(14) 0.41(3) 0.091(13) -0.041(14) 0.046(9) -0.166(18)
F88 0.141(12) 0.124(9) 0.060(8) -0.020(7) 0.032(8) 0.003(9)
F89 0.185(17) 0.127(11) 0.064(8) 0.003(8) 0.021(9) 0.039(11)
F90 0.104(12) 0.239(17) 0.074(8) -0.053(10) 0.001(8) -0.063(11)
P16 0.071(4) 0.090(5) 0.061(4) -0.005(3) -0.001(3) -0.013(4)
F91 0.131(13) 0.096(8) 0.178(16) 0.016(9) -0.023(13) 0.010(9)
F92 0.119(12) 0.177(15) 0.102(10) -0.038(10) -0.042(9) -0.021(12)
F93 0.28(2) 0.109(8) 0.102(13) 0.035(9) -0.051(15) -0.062(12)
F94 0.092(11) 0.195(16) 0.161(13) -0.113(13) -0.033(10) 0.020(12)
F95 0.098(9) 0.38(3) 0.079(12) -0.011(13) 0.017(8) -0.115(13)
F96 0.055(6) 0.189(15) 0.061(8) 0.014(8) -0.025(6) -0.025(7)
P17 0.041(5) 0.069(7) 0.059(7) -0.030(5) 0.002(5) -0.010(5)
F97 0.053(13) 0.068(14) 0.118(15) 0.018(11) 0.031(12) 0.024(10)
F98 0.15(3) 0.054(13) 0.088(16) -0.038(11) -0.060(18) 0.030(13)
F99 0.019(10) 0.22(2) 0.044(11) 0.019(12) 0.005(9) -0.035(15)
F100 0.037(13) 0.26(3) 0.22(3) -0.20(2) 0.003(16) -0.020(17)
F101 0.035(7) 0.078(13) 0.095(16) -0.041(11) -0.002(8) -0.017(8)
F102 0.032(8) 0.079(16) 0.090(18) 0.011(12) 0.012(9) -0.015(9)
P18 0.072(6) 0.120(8) 0.130(9) -0.048(7) 0.020(6) -0.046(6)
F103 0.105(11) 0.140(12) 0.163(14) -0.027(11) 0.035(10) -0.056(10)
F104 0.091(11) 0.137(10) 0.121(12) -0.053(9) 0.026(9) -0.039(8)
F105 0.075(9) 0.101(10) 0.124(11) -0.052(9) 0.021(8) -0.035(8)
F106 0.088(10) 0.106(10) 0.149(14) -0.048(10) 0.009(10) -0.047(8)
F107 0.106(10) 0.133(13) 0.121(12) -0.043(10) 0.009(9) -0.034(9)
F108 0.086(9) 0.121(10) 0.141(11) -0.054(9) 0.011(8) -0.043(8)
P19 0.065(6) 0.107(7) 0.118(8) -0.065(6) 0.022(5) -0.053(6)
F109 0.078(9) 0.118(10) 0.115(11) -0.047(8) 0.023(8) -0.056(8)
F110 0.082(11) 0.120(11) 0.096(12) -0.067(10) 0.013(8) -0.036(8)
F111 0.087(11) 0.102(10) 0.117(11) -0.056(8) 0.029(8) -0.052(9)
F112 0.077(9) 0.099(10) 0.118(12) -0.065(9) 0.020(9) -0.053(8)
F113 0.088(8) 0.113(10) 0.120(10) -0.064(8) 0.004(8) -0.044(7)
F114 0.082(10) 0.112(12) 0.116(12) -0.069(9) 0.006(8) -0.041(9)
N1 0.051(5) 0.054(4) 0.041(5) -0.018(4) -0.013(4) -0.009(3)
N2 0.034(4) 0.037(4) 0.039(4) -0.009(3) -0.010(3) -0.011(3)
N3 0.066(5) 0.046(5) 0.035(5) 0.004(4) -0.010(4) -0.015(4)
N4 0.034(4) 0.031(4) 0.038(4) -0.015(3) -0.013(3) -0.003(3)
N5 0.032(4) 0.064(5) 0.043(5) -0.010(4) 0.002(3) -0.009(4)
N6 0.050(5) 0.051(5) 0.039(4) -0.014(4) -0.004(4) -0.015(4)
N8 0.042(4) 0.035(4) 0.028(4) -0.004(3) -0.014(3) -0.010(3)
N18 0.083(6) 0.052(5) 0.045(5) -0.014(4) -0.017(4) -0.029(4)
C1 0.037(5) 0.077(6) 0.057(7) -0.024(5) -0.015(5) -0.016(4)
C2 0.053(5) 0.068(6) 0.069(7) -0.018(6) -0.016(6) -0.030(5)
C3 0.054(5) 0.060(5) 0.042(6) -0.023(4) -0.007(5) -0.026(4)
C4 0.050(5) 0.047(5) 0.053(6) -0.020(5) 0.007(5) -0.010(4)
C5 0.043(5) 0.053(5) 0.067(7) -0.024(5) 0.001(5) -0.019(4)
C6 0.061(6) 0.055(5) 0.056(6) -0.011(4) -0.015(5) -0.034(4)
C7 0.059(6) 0.065(6) 0.062(7) -0.014(5) -0.013(5) -0.025(5)
C8 0.073(6) 0.071(6) 0.057(7) 0.003(5) -0.020(5) -0.041(5)
C9 0.090(8) 0.056(6) 0.045(6) -0.013(5) -0.013(5) -0.028(5)
C10 0.071(7) 0.061(6) 0.050(7) -0.010(5) -0.008(5) -0.016(5)
C11 0.098(8) 0.054(6) 0.060(6) -0.010(5) -0.020(6) -0.037(5)
C12 0.082(7) 0.039(6) 0.054(6) -0.015(5) -0.018(5) -0.019(5)
C13 0.063(6) 0.049(6) 0.067(6) -0.019(5) -0.014(5) -0.023(5)
C14 0.060(5) 0.039(5) 0.046(6) -0.016(5) -0.008(4) -0.012(5)
C15 0.052(5) 0.022(4) 0.041(5) -0.009(4) -0.010(4) -0.005(4)
C16 0.054(6) 0.044(6) 0.055(6) -0.023(5) -0.005(4) -0.009(5)
C17 0.075(6) 0.042(6) 0.040(5) -0.013(5) -0.004(5) -0.018(5)
C18 0.044(5) 0.031(4) 0.049(6) -0.013(4) -0.012(4) 0.004(4)
C19 0.030(4) 0.038(4) 0.037(5) -0.013(4) -0.003(4) -0.005(4)
C20 0.026(4) 0.033(4) 0.048(5) -0.021(4) -0.007(4) -0.006(3)
C21 0.025(4) 0.032(4) 0.039(5) -0.017(3) -0.012(4) -0.002(3)
C22 0.027(4) 0.043(4) 0.033(5) -0.011(4) -0.010(4) -0.006(4)
C23 0.023(4) 0.037(4) 0.041(5) -0.020(4) -0.011(4) 0.004(3)
C24 0.029(5) 0.035(4) 0.039(4) -0.013(3) -0.013(4) -0.006(3)
C25 0.044(5) 0.031(4) 0.035(5) -0.016(3) -0.012(4) -0.006(4)
C26 0.055(6) 0.033(4) 0.037(5) -0.016(4) -0.016(4) -0.005(4)
C27 0.035(5) 0.053(5) 0.038(5) -0.007(4) 0.004(4) 0.006(4)
C28 0.035(5) 0.050(5) 0.044(5) -0.014(4) -0.001(4) 0.012(4)
C29 0.050(6) 0.028(4) 0.041(5) -0.006(4) -0.008(4) -0.013(4)
C30 0.047(5) 0.028(5) 0.033(4) -0.012(4) -0.013(4) -0.001(4)
C31 0.041(5) 0.033(5) 0.048(5) -0.015(4) -0.009(4) 0.000(4)
C32 0.052(6) 0.042(6) 0.037(4) -0.017(4) -0.011(4) 0.001(4)
C33 0.043(5) 0.044(5) 0.041(5) -0.012(4) -0.018(4) 0.002(4)
C34 0.035(5) 0.047(6) 0.039(4) -0.017(4) -0.010(4) -0.003(4)
C35 0.042(5) 0.026(5) 0.038(4) -0.007(4) -0.014(4) -0.002(4)
C36 0.063(7) 0.059(5) 0.044(6) -0.016(5) -0.017(5) -0.010(5)
C37 0.061(6) 0.059(6) 0.044(5) -0.017(5) -0.013(4) -0.004(5)
C38 0.062(6) 0.044(6) 0.047(6) -0.018(5) -0.008(5) -0.011(4)
C39 0.055(6) 0.049(6) 0.038(6) -0.012(4) -0.012(5) -0.020(4)
C40 0.064(5) 0.036(5) 0.024(5) 0.002(4) -0.012(4) -0.022(4)
C41 0.060(6) 0.034(5) 0.039(6) -0.007(4) -0.007(4) -0.022(4)
C42 0.058(6) 0.047(5) 0.042(6) -0.005(5) -0.014(5) -0.022(4)
C43 0.058(5) 0.033(5) 0.031(5) 0.001(4) -0.001(4) -0.026(4)
C44 0.069(6) 0.057(7) 0.035(6) -0.016(5) -0.001(5) -0.020(5)
C45 0.074(6) 0.057(7) 0.044(6) -0.003(5) -0.014(5) -0.022(5)
C46 0.065(6) 0.049(6) 0.049(6) -0.010(5) -0.007(5) -0.014(5)
C47 0.056(5) 0.052(6) 0.052(6) -0.015(5) -0.004(5) -0.024(5)
C48 0.065(6) 0.058(7) 0.056(6) 0.002(5) -0.017(5) -0.010(5)
C49 0.048(6) 0.042(5) 0.058(6) -0.007(4) -0.013(4) -0.009(5)
C50 0.032(5) 0.046(5) 0.071(6) -0.016(4) -0.010(5) -0.012(4)
C51 0.043(6) 0.065(6) 0.063(6) -0.027(5) -0.005(5) -0.018(5)
C52 0.031(5) 0.048(5) 0.060(5) -0.006(4) -0.011(4) -0.005(4)
C53 0.067(7) 0.035(5) 0.065(6) -0.007(4) -0.011(5) -0.006(5)
C54 0.085(8) 0.049(5) 0.046(6) -0.011(5) -0.014(5) -0.015(6)
C55 0.035(6) 0.069(6) 0.061(6) -0.003(5) -0.008(4) -0.004(4)
C56 0.058(6) 0.068(7) 0.054(7) -0.032(6) -0.005(5) 0.010(5)
C57 0.061(6) 0.060(6) 0.045(6) -0.016(5) -0.015(5) 0.000(5)
C58 0.044(5) 0.053(6) 0.028(5) 0.004(4) -0.004(4) -0.005(4)
C59 0.035(5) 0.058(6) 0.041(6) -0.004(5) 0.006(4) -0.018(4)
C60 0.039(5) 0.052(5) 0.063(7) -0.006(5) -0.004(5) -0.018(4)
C61 0.047(5) 0.058(5) 0.024(5) -0.010(4) -0.006(4) -0.011(4)
C62 0.057(5) 0.041(5) 0.040(6) -0.017(4) -0.012(5) -0.005(4)
C63 0.049(5) 0.037(5) 0.041(6) -0.009(4) -0.012(5) -0.010(4)
C64 0.045(5) 0.042(5) 0.028(5) 0.009(4) -0.016(4) -0.014(4)
C65 0.042(5) 0.054(5) 0.038(6) -0.001(5) -0.012(4) -0.017(4)
C66 0.045(4) 0.037(5) 0.032(4) -0.006(4) -0.018(4) -0.011(4)
N1S 0.065(6) 0.082(8) 0.113(9) -0.034(7) 0.009(6) -0.037(6)
C1A 0.060(7) 0.137(13) 0.088(10) -0.038(9) 0.011(7) -0.062(8)
C2S 0.065(8) 0.29(3) 0.129(15) -0.053(17) -0.010(10) -0.046(12)
N2S 0.069(6) 0.035(5) 0.051(6) -0.008(4) -0.017(4) -0.013(4)
C3S 0.070(6) 0.027(5) 0.045(6) -0.011(5) -0.019(5) -0.009(5)
C4S 0.074(7) 0.045(6) 0.057(7) -0.025(5) -0.002(5) -0.006(5)
N3S 0.08(2) 0.28(4) 0.09(3) -0.11(3) 0.03(2) -0.08(3)
N3T 0.051(15) 0.33(6) 0.063(18) -0.07(3) 0.012(16) 0.00(3)
C5S 0.042(7) 0.195(18) 0.091(11) -0.080(11) 0.014(7) -0.010(9)
C6S 0.113(11) 0.067(8) 0.095(10) -0.046(8) 0.034(8) -0.030(8)
N4S 0.049(6) 0.076(7) 0.037(5) -0.008(4) -0.004(4) -0.009(4)
C7S 0.038(6) 0.055(7) 0.052(7) -0.015(5) 0.002(5) -0.002(5)
C8S 0.048(7) 0.083(9) 0.141(13) -0.068(9) 0.021(7) -0.017(6)
N5S 0.114(9) 0.050(5) 0.113(9) -0.029(6) 0.054(8) -0.036(6)
C9S 0.041(5) 0.049(5) 0.043(6) 0.004(5) -0.016(5) -0.031(5)
C10S 0.052(7) 0.057(5) 0.089(9) -0.017(6) -0.006(6) -0.014(6)
N6S 0.067(6) 0.061(6) 0.072(7) -0.032(5) 0.007(5) -0.010(5)
C11S 0.053(7) 0.057(7) 0.066(7) -0.034(6) -0.006(5) -0.011(5)
C12S 0.053(7) 0.124(11) 0.086(9) -0.063(8) 0.013(6) -0.029(7)
N7S 0.113(9) 0.076(8) 0.092(8) -0.023(6) -0.019(7) -0.036(7)
C13S 0.24(3) 0.23(3) 0.125(15) 0.040(17) -0.029(19) -0.10(2)
C14S 0.27(3) 0.17(2) 0.132(14) 0.034(15) 0.01(2) -0.01(2)
N8S 0.065(6) 0.108(9) 0.171(13) -0.082(9) -0.031(8) 0.009(7)
C15S 0.059(6) 0.080(8) 0.072(8) -0.034(7) -0.006(7) 0.000(7)
C16S 0.057(6) 0.137(12) 0.072(9) -0.027(9) 0.009(6) -0.026(8)
N9 0.033(4) 0.028(4) 0.033(4) 0.001(3) -0.003(3) -0.005(3)
N10 0.030(4) 0.029(4) 0.031(4) 0.001(3) -0.001(3) -0.003(3)
N11 0.035(4) 0.046(4) 0.043(5) -0.005(4) -0.008(3) -0.009(3)
N12 0.042(4) 0.033(4) 0.025(4) -0.008(3) -0.003(3) -0.010(3)
N13 0.035(4) 0.038(4) 0.032(4) -0.004(3) -0.008(3) -0.012(3)
N14 0.065(5) 0.043(4) 0.048(5) -0.013(4) -0.008(4) -0.032(4)
N15 0.080(6) 0.051(5) 0.043(5) 0.008(4) -0.022(4) -0.037(4)
N16 0.040(4) 0.039(4) 0.040(4) -0.008(3) -0.009(3) -0.011(3)
C67 0.035(5) 0.029(5) 0.033(5) -0.005(4) -0.003(4) -0.005(4)
C68 0.038(5) 0.025(5) 0.029(5) -0.001(4) -0.007(4) -0.004(3)
C69 0.037(4) 0.025(4) 0.029(5) 0.000(4) -0.004(4) -0.009(3)
C70 0.036(5) 0.026(5) 0.043(5) -0.008(4) -0.007(4) -0.007(4)
C71 0.041(5) 0.034(5) 0.042(6) -0.006(4) -0.007(4) -0.006(4)
C72 0.032(4) 0.029(4) 0.021(4) -0.004(4) 0.004(3) -0.009(3)
C73 0.032(4) 0.027(5) 0.046(6) -0.008(4) -0.003(4) -0.003(3)
C74 0.037(4) 0.032(5) 0.043(5) -0.012(4) -0.003(4) -0.008(4)
C75 0.037(4) 0.029(5) 0.032(5) -0.004(4) -0.003(4) -0.008(4)
C76 0.037(4) 0.037(5) 0.026(5) -0.008(4) -0.004(4) -0.009(4)
C77 0.033(4) 0.033(5) 0.055(5) -0.004(4) -0.009(4) 0.003(4)
C78 0.024(5) 0.036(5) 0.051(5) -0.010(4) -0.006(4) 0.000(4)
C79 0.034(5) 0.041(5) 0.052(5) -0.014(4) -0.002(4) -0.003(4)
C80 0.041(6) 0.039(5) 0.058(5) -0.005(4) -0.009(5) -0.010(4)
C81 0.025(5) 0.048(5) 0.052(5) -0.008(4) -0.007(4) -0.007(4)
C82 0.029(5) 0.042(5) 0.056(5) -0.019(4) -0.008(4) -0.001(4)
C83 0.032(5) 0.042(5) 0.050(5) -0.005(4) -0.007(4) -0.005(4)
C84 0.030(5) 0.056(6) 0.055(5) -0.016(5) -0.002(4) -0.008(4)
C85 0.045(5) 0.039(5) 0.063(7) -0.018(5) -0.008(5) -0.007(4)
C86 0.041(5) 0.036(5) 0.061(6) -0.007(5) -0.013(5) -0.011(4)
C87 0.039(4) 0.043(4) 0.024(5) -0.007(4) 0.001(4) -0.013(3)
C88 0.050(5) 0.036(5) 0.064(7) -0.004(5) -0.012(5) -0.019(4)
C89 0.038(5) 0.051(5) 0.065(7) -0.008(5) -0.008(5) -0.022(4)
C90 0.042(4) 0.037(4) 0.025(5) -0.009(4) 0.000(4) -0.012(3)
C91 0.043(4) 0.026(4) 0.046(6) -0.013(4) 0.002(4) -0.010(3)
C92 0.039(5) 0.040(5) 0.049(6) -0.017(4) 0.004(4) -0.013(4)
C93 0.046(5) 0.037(5) 0.034(5) 0.000(4) -0.006(4) -0.013(4)
C94 0.047(5) 0.041(5) 0.048(6) -0.004(4) -0.004(5) -0.021(4)
C95 0.044(5) 0.037(5) 0.036(5) -0.005(4) -0.007(4) -0.005(4)
C96 0.037(5) 0.019(4) 0.034(4) 0.000(4) -0.007(3) -0.001(3)
C97 0.038(5) 0.027(5) 0.039(4) -0.004(4) -0.010(4) 0.001(4)
C98 0.026(5) 0.025(5) 0.044(4) -0.004(4) -0.004(4) 0.001(4)
C99 0.021(4) 0.031(5) 0.040(4) -0.007(4) -0.005(3) 0.007(3)
C100 0.036(5) 0.030(5) 0.043(5) -0.003(4) -0.007(4) 0.002(4)
C101 0.033(5) 0.025(4) 0.038(4) -0.005(4) -0.012(4) 0.001(3)
C102 0.044(5) 0.023(5) 0.039(4) -0.001(4) -0.009(4) -0.003(4)
C103 0.043(5) 0.035(4) 0.037(5) 0.001(4) -0.013(4) -0.004(4)
C104 0.032(4) 0.041(4) 0.037(5) -0.005(4) -0.002(4) -0.008(4)
C105 0.043(5) 0.033(4) 0.040(5) -0.010(4) -0.004(4) -0.006(4)
C106 0.044(5) 0.048(4) 0.042(5) -0.019(4) 0.001(4) -0.020(4)
C107 0.041(5) 0.053(5) 0.055(6) -0.017(5) -0.003(5) -0.026(4)
C108 0.031(4) 0.052(5) 0.058(6) -0.022(5) -0.002(4) -0.011(4)
C109 0.049(6) 0.050(5) 0.049(6) -0.019(4) 0.000(4) -0.028(4)
C110 0.075(7) 0.042(5) 0.058(6) -0.019(4) 0.005(5) -0.025(5)
C111 0.084(8) 0.042(5) 0.063(6) -0.020(4) 0.006(5) -0.035(5)
C112 0.058(6) 0.061(6) 0.047(6) -0.007(4) -0.007(5) -0.029(4)
C113 0.044(5) 0.057(5) 0.045(6) -0.009(4) -0.010(4) -0.020(4)
C114 0.076(7) 0.048(5) 0.060(6) -0.011(4) -0.006(5) -0.032(5)
C115 0.070(6) 0.035(6) 0.053(6) -0.004(4) -0.005(5) -0.027(5)
C116 0.073(6) 0.161(15) 0.120(12) -0.098(11) -0.005(8) -0.027(9)
C117 0.088(8) 0.134(13) 0.105(11) -0.060(9) -0.019(8) -0.035(9)
C118 0.100(7) 0.039(6) 0.049(6) 0.010(4) -0.021(6) -0.044(6)
C119 0.105(7) 0.075(9) 0.100(10) -0.042(7) -0.044(8) -0.009(8)
C120 0.075(7) 0.079(9) 0.085(9) -0.042(7) -0.014(6) -0.013(6)
C121 0.094(8) 0.053(6) 0.050(6) 0.010(5) -0.021(6) -0.038(6)
C122 0.073(8) 0.039(5) 0.071(7) 0.003(5) -0.014(5) -0.021(5)
C123 0.061(7) 0.038(5) 0.064(7) 0.004(5) -0.003(5) -0.014(5)
C124 0.048(6) 0.043(4) 0.040(5) -0.001(4) -0.012(4) -0.022(4)
C125 0.079(7) 0.054(5) 0.033(5) -0.008(4) -0.014(4) -0.029(5)
C126 0.094(8) 0.065(6) 0.028(5) 0.003(4) -0.011(5) -0.047(6)
C127 0.036(5) 0.037(4) 0.039(5) -0.004(4) -0.014(4) -0.011(4)
C128 0.026(5) 0.040(4) 0.039(5) -0.009(4) -0.001(4) -0.010(4)
C129 0.036(5) 0.038(5) 0.043(5) -0.006(4) -0.007(4) -0.008(4)
C130 0.058(6) 0.044(5) 0.043(5) -0.013(4) -0.012(5) -0.010(5)
C131 0.056(6) 0.049(5) 0.039(5) -0.013(4) -0.012(5) -0.022(5)
C132 0.051(6) 0.031(4) 0.045(5) -0.009(4) -0.010(4) -0.009(4)
N9S 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
C17S 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
C18S 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
N9T 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
C17T 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
C18T 0.095(9) 0.143(11) 0.073(8) -0.009(7) -0.025(6) 0.007(7)
N10S 0.122(10) 0.091(9) 0.077(8) -0.034(6) -0.002(7) -0.023(7)
C19S 0.107(11) 0.064(9) 0.072(9) -0.035(6) -0.026(8) -0.007(7)
C20S 0.132(13) 0.081(9) 0.101(10) -0.031(7) -0.038(9) -0.041(8)
N11S 0.081(6) 0.063(7) 0.086(8) -0.025(6) 0.002(6) -0.017(5)
C21S 0.072(6) 0.051(7) 0.057(7) -0.016(6) -0.003(6) -0.020(6)
C22S 0.065(6) 0.078(9) 0.095(10) -0.027(7) -0.010(7) -0.020(6)
N12S 0.070(8) 0.094(8) 0.088(9) -0.031(7) 0.007(6) -0.026(6)
C23S 0.089(13) 0.27(2) 0.095(13) -0.068(15) 0.027(9) -0.084(15)
C24S 0.37(6) 0.42(7) 0.07(2) -0.02(3) -0.03(2) -0.31(7)
C24T 0.37(6) 0.42(7) 0.07(2) -0.02(3) -0.03(2) -0.31(7)
N13S 0.083(8) 0.063(6) 0.103(9) -0.027(6) -0.004(6) -0.041(6)
C25S 0.064(8) 0.050(7) 0.078(8) -0.027(6) 0.011(5) -0.032(6)
C26S 0.064(7) 0.051(6) 0.064(7) -0.025(6) 0.010(5) -0.021(6)
N14S 0.144(17) 0.134(12) 0.24(2) -0.095(13) 0.021(14) -0.049(14)
C27S 0.144(17) 0.134(12) 0.24(2) -0.095(13) 0.021(14) -0.049(14)
C28S 0.144(17) 0.134(12) 0.24(2) -0.095(13) 0.021(14) -0.049(14)

_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 F1 1.612(6) . ?
P1 F2 1.591(5) . ?
P1 F3 1.576(6) . ?
P1 F4 1.595(6) . ?
P1 F5 1.615(6) . ?
P1 F6 1.593(6) . ?
P2 F7 1.601(6) . ?
P2 F8 1.592(6) . ?
P2 F9 1.590(6) . ?
P2 F10 1.592(6) . ?
P2 F11 1.590(6) . ?
P2 F12 1.589(6) . ?
P3 F13 1.578(6) . ?
P3 F14 1.588(5) . ?
P3 F15 1.601(6) . ?
P3 F16 1.582(6) . ?
P3 F17 1.584(8) . ?
P3 F18 1.603(7) . ?
P4 F19 1.608(6) . ?
P4 F20 1.592(6) . ?
P4 F21 1.617(6) . ?
P4 F22 1.600(6) . ?
P4 F23 1.604(6) . ?
P4 F24 1.598(6) . ?
P5 F25 1.598(6) . ?
P5 F26 1.607(7) . ?
P5 F27 1.598(6) . ?
P5 F28 1.556(7) . ?
P5 F29 1.591(6) . ?
P5 F30 1.587(5) . ?
P6 F31 1.567(10) . ?
P6 F32 1.563(8) . ?
P6 F33 1.547(9) . ?
P6 F34 1.583(6) . ?
P6 F35 1.551(8) . ?
P6 F36 1.535(7) . ?
P7 F37 1.533(8) . ?
P7 F38 1.597(8) . ?
P7 F39 1.590(8) . ?
P7 F40 1.561(7) . ?
P7 F41 1.579(7) . ?
P7 F42 1.592(7) . ?
P8 F43 1.607(6) . ?
P8 F44 1.598(6) . ?
P8 F45 1.598(6) . ?
P8 F46 1.585(7) . ?
P8 F47 1.612(8) . ?
P8 F48 1.610(7) . ?
P9 F49 1.544(9) . ?
P9 F50 1.592(9) . ?
P9 F51 1.439(10) . ?
P9 F52 1.512(11) . ?
P9 F53 1.660(10) . ?
P9 F54 1.500(8) . ?
P10 F55 1.573(7) . ?
P10 F56 1.571(7) . ?
P10 F57 1.581(7) . ?
P10 F58 1.591(7) . ?
P10 F59 1.613(10) . ?
P10 F60 1.572(9) . ?
P11 F61 1.562(9) . ?
P11 F62 1.603(9) . ?
P11 F63 1.579(8) . ?
P11 F64 1.537(10) . ?
P11 F65 1.550(9) . ?
P11 F66 1.598(8) . ?
P12 F67 1.604(7) . ?
P12 F68 1.577(7) . ?
P12 F69 1.593(7) . ?
P12 F70 1.577(7) . ?
P12 F71 1.589(8) . ?
P12 F72 1.575(7) . ?
P13 F73 1.600(8) . ?
P13 F74 1.586(8) . ?
P13 F75 1.584(8) . ?
P13 F76 1.584(8) . ?
P13 F77 1.546(8) . ?
P13 F78 1.617(8) . ?
P14 F79 1.506(9) . ?
P14 F80 1.595(7) . ?
P14 F81 1.615(10) . ?
P14 F82 1.615(8) . ?
P14 F83 1.503(9) . ?
P14 F84 1.578(9) . ?
P15 F85 1.542(17) . ?
P15 F86 1.543(19) . ?
P15 F87 1.68(2) . ?
P15 F88 1.589(18) . ?
P15 F89 1.56(2) . ?
P15 F90 1.64(2) . ?
P16 F91 1.560(12) . ?
P16 F92 1.583(13) . ?
P16 F93 1.534(12) . ?
P16 F94 1.536(13) . ?
P16 F95 1.552(12) . ?
P16 F96 1.542(11) . ?
P17 F97 1.567(16) . ?
P17 F98 1.584(16) . ?
P17 F99 1.597(16) . ?
P17 F100 1.563(16) . ?
P17 F101 1.584(15) . ?
P17 F102 1.605(16) . ?
P18 F103 1.527(16) . ?
P18 F104 1.553(16) . ?
P18 F105 1.577(17) . ?
P18 F106 1.556(16) . ?
P18 F107 1.558(16) . ?
P18 F108 1.560(17) . ?
P19 F109 1.567(15) . ?
P19 F110 1.589(14) . ?
P19 F111 1.595(14) . ?
P19 F112 1.589(14) . ?
P19 F113 1.574(15) . ?
P19 F114 1.599(15) . ?
N1 C1 1.347(13) . ?
N1 C5 1.331(12) . ?
N1 C36 1.487(12) . ?
N2 C26 1.333(11) . ?
N2 C27 1.362(11) . ?
N2 C29 1.494(11) . ?
N3 C45 1.322(13) . ?
N3 C46 1.354(13) . ?
N3 C48 1.512(13) . ?
N4 C18 1.504(11) . ?
N4 C19 1.340(11) . ?
N4 C23 1.351(11) . ?
N5 C55 1.511(12) . ?
N5 C56 1.327(13) . ?
N5 C60 1.336(13) . ?
N6 C37 1.503(12) . ?
N6 C38 1.339(12) . ?
N6 C42 1.329(12) . ?
N8 C63 1.344(11) . ?
N8 C64 1.360(11) . ?
N8 C66 1.465(11) . ?
N18 C8 1.327(14) . ?
N18 C9 1.327(13) . ?
N18 C11 1.484(13) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(14) . ?
C3 C4 1.404(13) . ?
C3 C6 1.508(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(14) . ?
C6 C10 1.376(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(15) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.358(14) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.497(14) . ?
C12 C13 1.429(15) . ?
C12 C17 1.409(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(13) . ?
C15 C16 1.390(13) . ?
C15 C18 1.502(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.360(13) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.370(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(12) . ?
C21 C22 1.398(11) . ?
C21 C24 1.487(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(12) . ?
C24 C28 1.380(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.369(13) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.506(12) . ?
C30 C31 1.385(12) . ?
C30 C35 1.395(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.407(13) . ?
C32 C33 1.381(14) . ?
C32 C37 1.521(13) . ?
C33 C34 1.382(13) . ?
C33 C36 1.515(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.393(12) . ?
C35 C66 1.519(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C39 1.374(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.377(13) . ?
C40 C41 1.396(13) . ?
C40 C43 1.448(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.352(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(13) . ?
C43 C47 1.400(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.345(14) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.494(14) . ?
C49 C50 1.392(14) . ?
C49 C54 1.372(14) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(14) . ?
C52 C53 1.386(14) . ?
C52 C55 1.506(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(14) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.367(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(14) . ?
C58 C59 1.391(14) . ?
C58 C61 1.485(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(13) . ?
C61 C65 1.380(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(13) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.342(13) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N1S C1A 1.087(16) . ?
C1A C2S 1.49(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.148(12) . ?
C3S C4S 1.462(15) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N3S C5S 1.20(2) . ?
N3T C5S 1.19(2) . ?
C5S C6S 1.38(2) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N4S C7S 1.150(13) . ?
C7S C8S 1.431(16) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N5S C9S 1.034(12) . ?
C9S C10S 1.506(14) . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
N6S C11S 1.120(12) . ?
C11S C12S 1.452(15) . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
N7S C13S 1.20(2) . ?
C13S C14S 1.40(3) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
N8S C15S 1.164(15) . ?
C15S C16S 1.417(17) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 0.9800 . ?
N9 C67 1.325(11) . ?
N9 C71 1.351(11) . ?
N9 C100 1.504(10) . ?
N10 C74 1.352(11) . ?
N10 C75 1.335(11) . ?
N10 C77 1.498(11) . ?
N11 C84 1.489(11) . ?
N11 C85 1.322(12) . ?
N11 C89 1.324(12) . ?
N12 C92 1.347(11) . ?
N12 C93 1.322(11) . ?
N12 C95 1.491(11) . ?
N13 C103 1.491(11) . ?
N13 C104 1.357(11) . ?
N13 C108 1.335(11) . ?
N14 C111 1.326(13) . ?
N14 C112 1.334(13) . ?
N14 C114 1.516(12) . ?
N15 C121 1.516(12) . ?
N15 C122 1.322(14) . ?
N15 C126 1.332(14) . ?
N16 C129 1.352(11) . ?
N16 C130 1.346(12) . ?
N16 C132 1.484(11) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.383(12) . ?
C69 C70 1.387(12) . ?
C69 C72 1.478(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.366(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.371(12) . ?
C72 C76 1.402(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.385(12) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.362(12) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.506(13) . ?
C78 C79 1.409(13) . ?
C78 C83 1.379(13) . ?
C79 H79 0.9500 . ?
C79 C80 1.395(13) . ?
C80 H80 0.9500 . ?
C80 C81 1.402(14) . ?
C81 C82 1.386(13) . ?
C81 C84 1.504(13) . ?
C82 H82 0.9500 . ?
C82 C83 1.378(13) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85 0.9500 . ?
C85 C86 1.375(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.386(12) . ?
C87 C88 1.382(13) . ?
C87 C90 1.476(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.389(13) . ?
C89 H89 0.9500 . ?
C90 C91 1.381(12) . ?
C90 C94 1.391(12) . ?
C91 H91 0.9500 . ?
C91 C92 1.342(12) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.379(13) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.516(12) . ?
C96 C97 1.403(12) . ?
C96 C102 1.381(12) . ?
C97 C98 1.389(12) . ?
C97 C132 1.505(12) . ?
C98 H98 0.9500 . ?
C98 C99 1.377(12) . ?
C99 C100 1.528(12) . ?
C99 C101 1.404(12) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.388(12) . ?
C101 C103 1.488(12) . ?
C102 H102 0.9500 . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 H104 0.9500 . ?
C104 C105 1.385(12) . ?
C105 H105 0.9500 . ?
C105 C106 1.388(13) . ?
C106 C107 1.392(13) . ?
C106 C109 1.481(13) . ?
C107 H107 0.9500 . ?
C107 C108 1.361(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.386(14) . ?
C109 C113 1.381(13) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(14) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.357(13) . ?
C113 H113 0.9500 . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C114 C115 1.535(14) . ?
C115 C116 1.336(17) . ?
C115 C120 1.360(15) . ?
C116 H116 0.9500 . ?
C116 C117 1.400(18) . ?
C117 H117 0.9500 . ?
C117 C118 1.382(18) . ?
C118 C119 1.376(18) . ?
C118 C121 1.528(15) . ?
C119 H119 0.9500 . ?
C119 C120 1.354(16) . ?
C120 H120 0.9500 . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 H122 0.9500 . ?
C122 C123 1.372(13) . ?
C123 H123 0.9500 . ?
C123 C124 1.373(14) . ?
C124 C125 1.371(13) . ?
C124 C127 1.503(12) . ?
C125 H125 0.9500 . ?
C125 C126 1.377(14) . ?
C126 H126 0.9500 . ?
C127 C128 1.379(12) . ?
C127 C131 1.397(13) . ?
C128 H128 0.9500 . ?
C128 C129 1.376(12) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C130 C131 1.357(13) . ?
C131 H131 0.9500 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
N9S N9S 0.64(13) 2_755 ?
N9S C18S 1.26(3) . ?
N9S C18S 1.23(9) 2_755 ?
C17S H17A 0.9800 . ?
C17S H17B 0.9800 . ?
C17S H17C 0.9800 . ?
C17S C18S 1.43(3) . ?
C18S N9S 1.23(9) 2_755 ?
N9T C17T 1.25(3) . ?
C17T C18T 1.43(3) . ?
C18T H18C 0.9800 . ?
C18T H18D 0.9800 . ?
C18T H18E 0.9800 . ?
N10S C19S 1.139(16) . ?
C19S C20S 1.490(19) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
N11S C21S 1.156(14) . ?
C21S C22S 1.446(17) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
N12S C23S 1.067(19) . ?
C23S C24S 1.68(3) . ?
C23S C24T 1.70(3) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
C24T H24D 0.9800 . ?
C24T H24E 0.9800 . ?
C24T H24F 0.9800 . ?
N13S C25S 1.161(14) . ?
C25S C26S 1.439(16) . ?
C26S H26A 0.9800 . ?
C26S H26B 0.9800 . ?
C26S H26C 0.9800 . ?
N14S C27S 1.09(3) . ?
C27S C28S 1.54(4) . ?
C28S H28A 0.9800 . ?
C28S H28B 0.9800 . ?
C28S H28C 0.9800 . ?

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
F1 P1 F5 89.5(3) . . ?
F2 P1 F1 89.0(3) . . ?
F2 P1 F4 178.6(4) . . ?
F2 P1 F5 89.6(3) . . ?
F2 P1 F6 90.5(3) . . ?
F3 P1 F1 178.8(4) . . ?
F3 P1 F2 90.4(3) . . ?
F3 P1 F4 90.8(4) . . ?
F3 P1 F5 89.5(3) . . ?
F3 P1 F6 91.4(3) . . ?
F4 P1 F1 89.7(3) . . ?
F4 P1 F5 89.8(3) . . ?
F6 P1 F1 89.6(3) . . ?
F6 P1 F4 90.1(3) . . ?
F6 P1 F5 179.1(3) . . ?
F8 P2 F7 90.1(4) . . ?
F8 P2 F10 179.2(4) . . ?
F9 P2 F7 179.8(5) . . ?
F9 P2 F8 90.1(4) . . ?
F9 P2 F10 90.0(3) . . ?
F9 P2 F11 90.3(3) . . ?
F10 P2 F7 89.9(3) . . ?
F11 P2 F7 89.7(3) . . ?
F11 P2 F8 89.4(3) . . ?
F11 P2 F10 91.3(3) . . ?
F12 P2 F7 89.0(3) . . ?
F12 P2 F8 90.0(3) . . ?
F12 P2 F9 91.0(3) . . ?
F12 P2 F10 89.2(3) . . ?
F12 P2 F11 178.7(4) . . ?
F13 P3 F14 90.0(3) . . ?
F13 P3 F15 179.2(4) . . ?
F13 P3 F16 91.2(3) . . ?
F13 P3 F17 90.6(4) . . ?
F13 P3 F18 88.5(4) . . ?
F14 P3 F15 90.6(3) . . ?
F14 P3 F18 90.2(4) . . ?
F15 P3 F18 91.0(4) . . ?
F16 P3 F14 178.3(4) . . ?
F16 P3 F15 88.2(3) . . ?
F16 P3 F17 91.0(5) . . ?
F16 P3 F18 88.7(4) . . ?
F17 P3 F14 90.1(4) . . ?
F17 P3 F15 89.8(4) . . ?
F17 P3 F18 179.1(4) . . ?
F19 P4 F21 179.6(3) . . ?
F20 P4 F19 90.1(3) . . ?
F20 P4 F21 90.3(3) . . ?
F20 P4 F22 179.3(3) . . ?
F20 P4 F23 90.3(3) . . ?
F20 P4 F24 90.3(3) . . ?
F22 P4 F19 90.5(3) . . ?
F22 P4 F21 89.1(3) . . ?
F22 P4 F23 89.4(3) . . ?
F23 P4 F19 90.5(3) . . ?
F23 P4 F21 89.6(3) . . ?
F24 P4 F19 89.8(3) . . ?
F24 P4 F21 90.1(3) . . ?
F24 P4 F22 90.1(3) . . ?
F24 P4 F23 179.4(3) . . ?
F25 P5 F26 89.9(3) . . ?
F27 P5 F25 180.0(5) . . ?
F27 P5 F26 90.1(3) . . ?
F28 P5 F25 91.7(3) . . ?
F28 P5 F26 178.2(4) . . ?
F28 P5 F27 88.4(3) . . ?
F28 P5 F29 90.5(4) . . ?
F28 P5 F30 91.2(4) . . ?
F29 P5 F25 89.8(3) . . ?
F29 P5 F26 88.8(4) . . ?
F29 P5 F27 90.2(3) . . ?
F30 P5 F25 89.9(3) . . ?
F30 P5 F26 89.6(3) . . ?
F30 P5 F27 90.0(3) . . ?
F30 P5 F29 178.4(4) . . ?
F31 P6 F34 89.4(5) . . ?
F32 P6 F31 91.5(6) . . ?
F32 P6 F34 178.5(5) . . ?
F33 P6 F31 177.1(7) . . ?
F33 P6 F32 89.7(5) . . ?
F33 P6 F34 89.4(4) . . ?
F33 P6 F35 94.0(8) . . ?
F35 P6 F31 88.6(8) . . ?
F35 P6 F32 91.8(4) . . ?
F35 P6 F34 87.0(4) . . ?
F36 P6 F31 89.0(6) . . ?
F36 P6 F32 89.0(5) . . ?
F36 P6 F33 88.4(6) . . ?
F36 P6 F34 92.2(4) . . ?
F36 P6 F35 177.5(7) . . ?
F37 P7 F38 90.0(5) . . ?
F37 P7 F39 179.3(5) . . ?
F37 P7 F40 91.6(5) . . ?
F37 P7 F41 91.1(5) . . ?
F37 P7 F42 90.1(5) . . ?
F39 P7 F38 89.6(5) . . ?
F39 P7 F42 89.3(4) . . ?
F40 P7 F38 178.3(5) . . ?
F40 P7 F39 88.7(5) . . ?
F40 P7 F41 90.8(4) . . ?
F40 P7 F42 89.6(4) . . ?
F41 P7 F38 89.4(4) . . ?
F41 P7 F39 89.4(5) . . ?
F41 P7 F42 178.7(5) . . ?
F42 P7 F38 90.1(4) . . ?
F43 P8 F47 90.9(4) . . ?
F43 P8 F48 89.4(4) . . ?
F44 P8 F43 89.6(3) . . ?
F44 P8 F47 89.0(4) . . ?
F44 P8 F48 90.1(3) . . ?
F45 P8 F43 179.1(4) . . ?
F45 P8 F44 89.7(3) . . ?
F45 P8 F47 89.6(4) . . ?
F45 P8 F48 90.1(4) . . ?
F46 P8 F43 90.1(3) . . ?
F46 P8 F44 179.3(4) . . ?
F46 P8 F45 90.7(3) . . ?
F46 P8 F47 90.4(4) . . ?
F46 P8 F48 90.6(4) . . ?
F48 P8 F47 179.0(4) . . ?
F49 P9 F50 90.8(5) . . ?
F49 P9 F53 78.0(5) . . ?
F50 P9 F53 81.5(6) . . ?
F51 P9 F49 166.2(8) . . ?
F51 P9 F50 89.1(9) . . ?
F51 P9 F52 96.8(10) . . ?
F51 P9 F53 88.3(7) . . ?
F51 P9 F54 99.6(8) . . ?
F52 P9 F49 83.2(7) . . ?
F52 P9 F50 174.0(8) . . ?
F52 P9 F53 97.5(7) . . ?
F54 P9 F49 94.2(6) . . ?
F54 P9 F50 89.3(5) . . ?
F54 P9 F52 90.8(7) . . ?
F54 P9 F53 167.8(7) . . ?
F55 P10 F57 179.3(5) . . ?
F55 P10 F58 88.6(4) . . ?
F55 P10 F59 89.2(5) . . ?
F56 P10 F55 91.7(4) . . ?
F56 P10 F57 88.9(3) . . ?
F56 P10 F58 178.0(6) . . ?
F56 P10 F59 88.7(5) . . ?
F56 P10 F60 91.3(4) . . ?
F57 P10 F58 90.7(4) . . ?
F57 P10 F59 90.5(5) . . ?
F58 P10 F59 89.3(5) . . ?
F60 P10 F55 89.8(5) . . ?
F60 P10 F57 90.5(5) . . ?
F60 P10 F58 90.7(5) . . ?
F60 P10 F59 179.1(5) . . ?
F61 P11 F62 91.1(7) . . ?
F61 P11 F63 175.9(7) . . ?
F61 P11 F66 87.5(5) . . ?
F63 P11 F62 84.9(5) . . ?
F63 P11 F66 92.0(5) . . ?
F64 P11 F61 93.6(8) . . ?
F64 P11 F62 174.3(7) . . ?
F64 P11 F63 90.5(6) . . ?
F64 P11 F65 93.4(7) . . ?
F64 P11 F66 88.3(6) . . ?
F65 P11 F61 92.1(5) . . ?
F65 P11 F62 89.8(5) . . ?
F65 P11 F63 88.3(5) . . ?
F65 P11 F66 178.2(6) . . ?
F66 P11 F62 88.5(4) . . ?
F68 P12 F67 88.3(4) . . ?
F68 P12 F69 92.6(4) . . ?
F68 P12 F70 177.2(5) . . ?
F68 P12 F71 88.7(4) . . ?
F69 P12 F67 177.9(5) . . ?
F70 P12 F67 90.2(4) . . ?
F70 P12 F69 88.9(4) . . ?
F70 P12 F71 88.9(4) . . ?
F71 P12 F67 90.9(4) . . ?
F71 P12 F69 91.0(4) . . ?
F72 P12 F67 88.5(4) . . ?
F72 P12 F68 90.8(4) . . ?
F72 P12 F69 89.6(4) . . ?
F72 P12 F70 91.5(4) . . ?
F72 P12 F71 179.2(4) . . ?
F73 P13 F78 88.4(4) . . ?
F74 P13 F73 89.5(4) . . ?
F74 P13 F78 88.2(5) . . ?
F75 P13 F73 179.1(4) . . ?
F75 P13 F74 91.2(5) . . ?
F75 P13 F76 89.6(4) . . ?
F75 P13 F78 91.1(4) . . ?
F76 P13 F73 89.6(4) . . ?
F76 P13 F74 176.4(5) . . ?
F76 P13 F78 88.3(4) . . ?
F77 P13 F73 88.4(5) . . ?
F77 P13 F74 90.9(5) . . ?
F77 P13 F75 92.1(5) . . ?
F77 P13 F76 92.6(5) . . ?
F77 P13 F78 176.7(5) . . ?
F79 P14 F80 92.0(5) . . ?
F79 P14 F81 170.4(7) . . ?
F79 P14 F82 90.6(5) . . ?
F79 P14 F84 86.8(7) . . ?
F80 P14 F81 89.2(5) . . ?
F80 P14 F82 175.9(6) . . ?
F81 P14 F82 87.7(5) . . ?
F83 P14 F79 102.9(7) . . ?
F83 P14 F80 93.9(5) . . ?
F83 P14 F81 86.5(6) . . ?
F83 P14 F82 88.5(5) . . ?
F83 P14 F84 169.6(7) . . ?
F84 P14 F80 89.3(4) . . ?
F84 P14 F81 83.7(6) . . ?
F84 P14 F82 87.8(4) . . ?
F85 P15 F86 85.1(11) . . ?
F85 P15 F87 165.7(14) . . ?
F85 P15 F88 102.5(10) . . ?
F85 P15 F89 93.6(13) . . ?
F85 P15 F90 87.9(10) . . ?
F86 P15 F87 100.2(14) . . ?
F86 P15 F88 171.3(15) . . ?
F86 P15 F89 92.2(12) . . ?
F86 P15 F90 90.7(12) . . ?
F88 P15 F87 71.4(13) . . ?
F88 P15 F90 85.5(11) . . ?
F89 P15 F87 99.3(13) . . ?
F89 P15 F88 91.4(9) . . ?
F89 P15 F90 176.8(12) . . ?
F90 P15 F87 78.9(12) . . ?
F91 P16 F92 85.4(9) . . ?
F93 P16 F91 177.1(12) . . ?
F93 P16 F92 91.8(11) . . ?
F93 P16 F94 91.4(10) . . ?
F93 P16 F95 87.7(11) . . ?
F93 P16 F96 92.5(10) . . ?
F94 P16 F91 91.5(10) . . ?
F94 P16 F92 175.9(11) . . ?
F94 P16 F95 96.1(12) . . ?
F94 P16 F96 84.6(9) . . ?
F95 P16 F91 91.6(13) . . ?
F95 P16 F92 86.6(10) . . ?
F96 P16 F91 88.2(9) . . ?
F96 P16 F92 92.7(9) . . ?
F96 P16 F95 179.2(11) . . ?
F97 P17 F98 88.7(12) . . ?
F97 P17 F99 175.7(15) . . ?
F97 P17 F101 91.8(11) . . ?
F97 P17 F102 89.8(11) . . ?
F98 P17 F99 87.5(12) . . ?
F98 P17 F101 89.3(10) . . ?
F98 P17 F102 90.7(13) . . ?
F99 P17 F102 88.2(13) . . ?
F100 P17 F97 93.7(19) . . ?
F100 P17 F98 177.6(17) . . ?
F100 P17 F99 90.1(14) . . ?
F100 P17 F101 90.6(10) . . ?
F100 P17 F102 89.4(12) . . ?
F101 P17 F99 90.2(13) . . ?
F101 P17 F102 178.4(16) . . ?
F103 P18 F104 92.8(12) . . ?
F103 P18 F105 178.2(15) . . ?
F103 P18 F106 91.6(11) . . ?
F103 P18 F107 93.8(12) . . ?
F103 P18 F108 91.0(12) . . ?
F104 P18 F105 87.9(11) . . ?
F104 P18 F106 175.4(15) . . ?
F104 P18 F107 91.6(13) . . ?
F104 P18 F108 89.8(12) . . ?
F106 P18 F105 87.7(11) . . ?
F106 P18 F107 89.6(11) . . ?
F106 P18 F108 88.7(11) . . ?
F107 P18 F105 87.9(11) . . ?
F107 P18 F108 175.0(13) . . ?
F108 P18 F105 87.3(13) . . ?
F109 P19 F110 89.1(10) . . ?
F109 P19 F111 174.4(13) . . ?
F109 P19 F112 89.7(10) . . ?
F109 P19 F113 94.3(11) . . ?
F109 P19 F114 87.6(11) . . ?
F110 P19 F111 88.8(10) . . ?
F110 P19 F114 89.5(10) . . ?
F111 P19 F114 87.2(11) . . ?
F112 P19 F110 178.1(11) . . ?
F112 P19 F111 92.2(10) . . ?
F112 P19 F114 89.0(10) . . ?
F113 P19 F110 89.2(11) . . ?
F113 P19 F111 90.9(10) . . ?
F113 P19 F112 92.3(10) . . ?
F113 P19 F114 177.7(12) . . ?
C1 N1 C36 121.2(9) . . ?
C5 N1 C1 121.9(9) . . ?
C5 N1 C36 116.8(9) . . ?
C26 N2 C27 119.6(8) . . ?
C26 N2 C29 121.5(7) . . ?
C27 N2 C29 118.6(7) . . ?
C45 N3 C46 121.3(10) . . ?
C45 N3 C48 120.8(9) . . ?
C46 N3 C48 117.8(9) . . ?
C19 N4 C18 119.8(7) . . ?
C19 N4 C23 120.4(7) . . ?
C23 N4 C18 119.4(7) . . ?
C56 N5 C55 117.6(9) . . ?
C56 N5 C60 121.0(9) . . ?
C60 N5 C55 121.1(9) . . ?
C38 N6 C37 122.0(8) . . ?
C42 N6 C37 118.1(8) . . ?
C42 N6 C38 119.4(8) . . ?
C63 N8 C64 120.5(8) . . ?
C63 N8 C66 118.6(7) . . ?
C64 N8 C66 120.9(7) . . ?
C8 N18 C11 117.8(10) . . ?
C9 N18 C8 120.2(10) . . ?
C9 N18 C11 121.6(10) . . ?
N1 C1 H1 120.2 . . ?
N1 C1 C2 119.5(10) . . ?
C2 C1 H1 120.2 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(10) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 117.2(10) . . ?
C2 C3 C6 123.3(9) . . ?
C4 C3 C6 119.3(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(10) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.5(9) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C3 119.9(10) . . ?
C10 C6 C3 121.7(9) . . ?
C10 C6 C7 118.2(10) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.6(11) . . ?
C8 C7 H7 120.7 . . ?
N18 C8 C7 121.6(11) . . ?
N18 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
N18 C9 H9 119.2 . . ?
N18 C9 C10 121.5(12) . . ?
C10 C9 H9 119.2 . . ?
C6 C10 H10 120.1 . . ?
C9 C10 C6 119.8(11) . . ?
C9 C10 H10 120.1 . . ?
N18 C11 H11A 109.9 . . ?
N18 C11 H11B 109.9 . . ?
N18 C11 C12 108.8(8) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C13 C12 C11 120.5(10) . . ?
C17 C12 C11 121.3(10) . . ?
C17 C12 C13 118.1(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(10) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.3(9) . . ?
C14 C15 C18 121.5(9) . . ?
C16 C15 C18 120.1(9) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(10) . . ?
C17 C16 H16 118.8 . . ?
C12 C17 H17 120.3 . . ?
C16 C17 C12 119.5(10) . . ?
C16 C17 H17 120.3 . . ?
N4 C18 H18A 110.2 . . ?
N4 C18 H18B 110.2 . . ?
C15 C18 N4 107.6(7) . . ?
C15 C18 H18A 110.2 . . ?
C15 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
N4 C19 H19 119.5 . . ?
N4 C19 C20 121.0(8) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 118.9(8) . . ?
C20 C21 C24 120.9(7) . . ?
C22 C21 C24 120.2(8) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 121.2(8) . . ?
N4 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C21 121.5(8) . . ?
C28 C24 C21 119.7(8) . . ?
C28 C24 C25 118.4(8) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 121.6(8) . . ?
N2 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N2 C27 H27 119.5 . . ?
N2 C27 C28 120.9(9) . . ?
C28 C27 H27 119.5 . . ?
C24 C28 H28 120.0 . . ?
C27 C28 C24 120.0(9) . . ?
C27 C28 H28 120.0 . . ?
N2 C29 H29A 109.9 . . ?
N2 C29 H29B 109.9 . . ?
N2 C29 C30 109.0(7) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C31 C30 C29 120.3(8) . . ?
C31 C30 C35 117.8(8) . . ?
C35 C30 C29 121.6(8) . . ?
C30 C31 H31 118.3 . . ?
C30 C31 C32 123.5(9) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 C37 119.7(9) . . ?
C33 C32 C31 117.4(9) . . ?
C33 C32 C37 122.9(9) . . ?
C32 C33 C34 119.7(9) . . ?
C32 C33 C36 123.8(9) . . ?
C34 C33 C36 116.3(9) . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.4(9) . . ?
C35 C34 H34 118.8 . . ?
C30 C35 C66 122.3(8) . . ?
C34 C35 C30 118.9(8) . . ?
C34 C35 C66 118.8(8) . . ?
N1 C36 C33 110.2(8) . . ?
N1 C36 H36A 109.6 . . ?
N1 C36 H36B 109.6 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N6 C37 C32 107.3(8) . . ?
N6 C37 H37A 110.3 . . ?
N6 C37 H37B 110.3 . . ?
C32 C37 H37A 110.3 . . ?
C32 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
N6 C38 H38 119.6 . . ?
N6 C38 C39 120.7(9) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(9) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C41 115.8(9) . . ?
C39 C40 C43 122.1(8) . . ?
C41 C40 C43 121.9(9) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.1(9) . . ?
C42 C41 H41 119.5 . . ?
N6 C42 C41 121.4(9) . . ?
N6 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C40 123.5(9) . . ?
C44 C43 C47 115.4(9) . . ?
C47 C43 C40 121.0(9) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.3(10) . . ?
C45 C44 H44 118.9 . . ?
N3 C45 C44 119.1(10) . . ?
N3 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
N3 C46 H46 120.1 . . ?
C47 C46 N3 119.8(10) . . ?
C47 C46 H46 120.1 . . ?
C43 C47 H47 119.2 . . ?
C46 C47 C43 121.7(10) . . ?
C46 C47 H47 119.2 . . ?
N3 C48 H48A 109.7 . . ?
N3 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 N3 110.0(8) . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C50 C49 C48 120.6(9) . . ?
C54 C49 C48 119.5(10) . . ?
C54 C49 C50 119.7(10) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(9) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(10) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 118.0(10) . . ?
C51 C52 C55 120.6(10) . . ?
C53 C52 C55 121.4(10) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.2(10) . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 120.4(10) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
N5 C55 H55A 110.0 . . ?
N5 C55 H55B 110.0 . . ?
C52 C55 N5 108.5(8) . . ?
C52 C55 H55A 110.0 . . ?
C52 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
N5 C56 H56 119.6 . . ?
N5 C56 C57 120.8(10) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.4 . . ?
C56 C57 C58 119.3(10) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 C59 119.2(9) . . ?
C57 C58 C61 120.4(10) . . ?
C59 C58 C61 119.9(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.5(10) . . ?
C60 C59 H59 120.7 . . ?
N5 C60 C59 120.7(10) . . ?
N5 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C58 119.3(9) . . ?
C65 C61 C58 123.0(9) . . ?
C65 C61 C62 117.5(9) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(9) . . ?
C63 C62 H62 119.9 . . ?
N8 C63 C62 119.9(9) . . ?
N8 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
N8 C64 H64 119.6 . . ?
C65 C64 N8 120.7(9) . . ?
C65 C64 H64 119.6 . . ?
C61 C65 H65 119.5 . . ?
C64 C65 C61 121.0(9) . . ?
C64 C65 H65 119.5 . . ?
N8 C66 C35 109.8(7) . . ?
N8 C66 H66A 109.7 . . ?
N8 C66 H66B 109.7 . . ?
C35 C66 H66A 109.7 . . ?
C35 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
N1S C1A C2S 174.1(18) . . ?
C1A C2S H2SA 109.5 . . ?
C1A C2S H2SB 109.5 . . ?
C1A C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.3(11) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S C6S 151(3) . . ?
N3T C5S N3S 53(3) . . ?
N3T C5S C6S 156(4) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N4S C7S C8S 177.9(13) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N5S C9S C10S 170.5(13) . . ?
C9S C10S H10E 109.5 . . ?
C9S C10S H10F 109.5 . . ?
C9S C10S H10G 109.5 . . ?
H10E C10S H10F 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
N6S C11S C12S 178.0(14) . . ?
C11S C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
H12C C12S H12D 109.5 . . ?
H12C C12S H12E 109.5 . . ?
H12D C12S H12E 109.5 . . ?
N7S C13S C14S 175(3) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N8S C15S C16S 178.8(14) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
C67 N9 C71 121.1(7) . . ?
C67 N9 C100 120.2(7) . . ?
C71 N9 C100 118.4(7) . . ?
C74 N10 C77 118.7(7) . . ?
C75 N10 C74 121.1(7) . . ?
C75 N10 C77 119.9(7) . . ?
C85 N11 C84 119.9(8) . . ?
C85 N11 C89 120.6(8) . . ?
C89 N11 C84 119.1(8) . . ?
C92 N12 C95 119.2(7) . . ?
C93 N12 C92 120.9(8) . . ?
C93 N12 C95 119.9(7) . . ?
C104 N13 C103 117.8(7) . . ?
C108 N13 C103 120.3(7) . . ?
C108 N13 C104 121.6(8) . . ?
C111 N14 C112 121.2(9) . . ?
C111 N14 C114 118.9(9) . . ?
C112 N14 C114 119.5(9) . . ?
C122 N15 C121 119.8(10) . . ?
C122 N15 C126 120.5(9) . . ?
C126 N15 C121 119.7(9) . . ?
C129 N16 C132 119.0(7) . . ?
C130 N16 C129 119.4(8) . . ?
C130 N16 C132 121.5(8) . . ?
N9 C67 H67 119.7 . . ?
N9 C67 C68 120.5(8) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(8) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 117.1(8) . . ?
C68 C69 C72 120.4(8) . . ?
C70 C69 C72 122.4(8) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 C69 120.9(8) . . ?
C71 C70 H70 119.6 . . ?
N9 C71 C70 119.6(9) . . ?
N9 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C73 C72 C69 121.0(7) . . ?
C73 C72 C76 118.7(8) . . ?
C76 C72 C69 120.3(8) . . ?
C72 C73 H73 119.6 . . ?
C72 C73 C74 120.8(8) . . ?
C74 C73 H73 119.6 . . ?
N10 C74 C73 118.9(8) . . ?
N10 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
N10 C75 H75 119.0 . . ?
N10 C75 C76 121.9(8) . . ?
C76 C75 H75 119.0 . . ?
C72 C76 H76 120.7 . . ?
C75 C76 C72 118.6(8) . . ?
C75 C76 H76 120.7 . . ?
N10 C77 H77A 110.4 . . ?
N10 C77 H77B 110.4 . . ?
N10 C77 C78 106.5(7) . . ?
H77A C77 H77B 108.6 . . ?
C78 C77 H77A 110.4 . . ?
C78 C77 H77B 110.4 . . ?
C79 C78 C77 118.6(9) . . ?
C83 C78 C77 121.8(8) . . ?
C83 C78 C79 119.5(9) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 C78 119.0(9) . . ?
C80 C79 H79 120.5 . . ?
C79 C80 H80 119.4 . . ?
C79 C80 C81 121.2(9) . . ?
C81 C80 H80 119.4 . . ?
C80 C81 C84 120.1(9) . . ?
C82 C81 C80 118.2(9) . . ?
C82 C81 C84 121.7(9) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.3(9) . . ?
C83 C82 H82 119.4 . . ?
C78 C83 H83 119.6 . . ?
C82 C83 C78 120.8(9) . . ?
C82 C83 H83 119.6 . . ?
N11 C84 C81 107.5(7) . . ?
N11 C84 H84A 110.2 . . ?
N11 C84 H84B 110.2 . . ?
C81 C84 H84A 110.2 . . ?
C81 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
N11 C85 H85 119.3 . . ?
N11 C85 C86 121.3(9) . . ?
C86 C85 H85 119.3 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(9) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C90 120.8(8) . . ?
C88 C87 C86 117.1(8) . . ?
C88 C87 C90 122.0(8) . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.1(9) . . ?
C89 C88 H88 119.9 . . ?
N11 C89 C88 120.6(9) . . ?
N11 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C91 C90 C87 120.8(8) . . ?
C91 C90 C94 117.3(8) . . ?
C94 C90 C87 121.7(8) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 C90 120.6(8) . . ?
C92 C91 H91 119.7 . . ?
N12 C92 H92 119.5 . . ?
C91 C92 N12 121.0(8) . . ?
C91 C92 H92 119.5 . . ?
N12 C93 H93 120.0 . . ?
N12 C93 C94 120.0(8) . . ?
C94 C93 H93 120.0 . . ?
C90 C94 H94 119.9 . . ?
C93 C94 C90 120.1(9) . . ?
C93 C94 H94 119.9 . . ?
N12 C95 H95A 109.6 . . ?
N12 C95 H95B 109.6 . . ?
N12 C95 C96 110.2(7) . . ?
H95A C95 H95B 108.1 . . ?
C96 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C97 C96 C95 122.0(8) . . ?
C102 C96 C95 118.1(8) . . ?
C102 C96 C97 119.6(8) . . ?
C96 C97 C132 122.3(8) . . ?
C98 C97 C96 118.2(8) . . ?
C98 C97 C132 119.3(8) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.2(8) . . ?
C99 C98 H98 119.4 . . ?
C98 C99 C100 119.5(8) . . ?
C98 C99 C101 121.0(8) . . ?
C101 C99 C100 119.0(8) . . ?
N9 C100 C99 107.6(7) . . ?
N9 C100 H10A 110.2 . . ?
N9 C100 H10B 110.2 . . ?
C99 C100 H10A 110.2 . . ?
C99 C100 H10B 110.2 . . ?
H10A C100 H10B 108.5 . . ?
C99 C101 C103 122.6(8) . . ?
C102 C101 C99 117.0(8) . . ?
C102 C101 C103 120.4(8) . . ?
C96 C102 C101 122.5(9) . . ?
C96 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
N13 C103 H10C 109.5 . . ?
N13 C103 H10D 109.5 . . ?
C101 C103 N13 110.6(7) . . ?
C101 C103 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
H10C C103 H10D 108.1 . . ?
N13 C104 H104 120.3 . . ?
N13 C104 C105 119.4(8) . . ?
C105 C104 H104 120.3 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0(8) . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C107 117.8(8) . . ?
C105 C106 C109 119.7(8) . . ?
C107 C106 C109 122.3(8) . . ?
C106 C107 H107 119.6 . . ?
C108 C107 C106 120.9(9) . . ?
C108 C107 H107 119.6 . . ?
N13 C108 C107 120.1(9) . . ?
N13 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C110 C109 C106 122.4(9) . . ?
C113 C109 C106 119.9(9) . . ?
C113 C109 C110 117.5(9) . . ?
C109 C110 H110 120.1 . . ?
C111 C110 C109 119.9(10) . . ?
C111 C110 H110 120.1 . . ?
N14 C111 C110 120.0(10) . . ?
N14 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
N14 C112 H112 119.6 . . ?
N14 C112 C113 120.8(10) . . ?
C113 C112 H112 119.6 . . ?
C109 C113 H113 119.8 . . ?
C112 C113 C109 120.3(10) . . ?
C112 C113 H113 119.8 . . ?
N14 C114 H11C 110.2 . . ?
N14 C114 H11D 110.2 . . ?
N14 C114 C115 107.7(7) . . ?
H11C C114 H11D 108.5 . . ?
C115 C114 H11C 110.2 . . ?
C115 C114 H11D 110.2 . . ?
C116 C115 C114 120.9(11) . . ?
C116 C115 C120 117.4(11) . . ?
C120 C115 C114 121.7(11) . . ?
C115 C116 H116 118.2 . . ?
C115 C116 C117 123.6(13) . . ?
C117 C116 H116 118.2 . . ?
C116 C117 H117 121.2 . . ?
C118 C117 C116 117.7(14) . . ?
C118 C117 H117 121.2 . . ?
C117 C118 C121 118.5(12) . . ?
C119 C118 C117 118.3(12) . . ?
C119 C118 C121 123.2(11) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 C118 121.3(13) . . ?
C120 C119 H119 119.4 . . ?
C115 C120 H120 119.2 . . ?
C119 C120 C115 121.7(13) . . ?
C119 C120 H120 119.2 . . ?
N15 C121 C118 110.1(8) . . ?
N15 C121 H12A 109.7 . . ?
N15 C121 H12B 109.7 . . ?
C118 C121 H12A 109.7 . . ?
C118 C121 H12B 109.7 . . ?
H12A C121 H12B 108.2 . . ?
N15 C122 H122 119.4 . . ?
N15 C122 C123 121.2(11) . . ?
C123 C122 H122 119.4 . . ?
C122 C123 H123 120.2 . . ?
C122 C123 C124 119.6(10) . . ?
C124 C123 H123 120.2 . . ?
C123 C124 C127 121.3(9) . . ?
C125 C124 C123 117.9(9) . . ?
C125 C124 C127 120.4(9) . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.3(10) . . ?
C126 C125 H125 119.9 . . ?
N15 C126 C125 120.1(10) . . ?
N15 C126 H126 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C124 120.6(8) . . ?
C128 C127 C131 117.5(8) . . ?
C131 C127 C124 121.6(8) . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(9) . . ?
C129 C128 H128 120.1 . . ?
N16 C129 C128 120.9(9) . . ?
N16 C129 H129 119.5 . . ?
C128 C129 H129 119.5 . . ?
N16 C130 H130 119.5 . . ?
N16 C130 C131 120.9(9) . . ?
C131 C130 H130 119.5 . . ?
C127 C131 H131 119.8 . . ?
C130 C131 C127 120.4(9) . . ?
C130 C131 H131 119.8 . . ?
N16 C132 C97 109.7(7) . . ?
N16 C132 H13A 109.7 . . ?
N16 C132 H13B 109.7 . . ?
C97 C132 H13A 109.7 . . ?
C97 C132 H13B 109.7 . . ?
H13A C132 H13B 108.2 . . ?
N9S N9S C18S 72(9) 2_755 . ?
N9S N9S C18S 78(9) 2_755 2_755 ?
C18S N9S C18S 150(6) 2_755 . ?
H17A C17S H17B 109.5 . . ?
H17A C17S H17C 109.5 . . ?
H17B C17S H17C 109.5 . . ?
C18S C17S H17A 109.5 . . ?
C18S C17S H17B 109.5 . . ?
C18S C17S H17C 109.5 . . ?
N9S C18S N9S 30(6) 2_755 . ?
N9S C18S C17S 164(6) . . ?
N9S C18S C17S 148(8) 2_755 . ?
N9T C17T C18T 169(3) . . ?
C17T C18T H18C 109.5 . . ?
C17T C18T H18D 109.5 . . ?
C17T C18T H18E 109.5 . . ?
H18C C18T H18D 109.5 . . ?
H18C C18T H18E 109.5 . . ?
H18D C18T H18E 109.5 . . ?
N10S C19S C20S 179.3(16) . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N11S C21S C22S 179.0(15) . . ?
C21S C22S H22A 109.5 . . ?
C21S C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22A C22S H22B 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N12S C23S C24S 165(3) . . ?
N12S C23S C24T 148(4) . . ?
C24S C23S C24T 47(3) . . ?
C23S C24S H24A 109.5 . . ?
C23S C24S H24B 109.5 . . ?
C23S C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
C23S C24T H24D 109.5 . . ?
C23S C24T H24E 109.5 . . ?
C23S C24T H24F 109.5 . . ?
H24D C24T H24E 109.5 . . ?
H24D C24T H24F 109.5 . . ?
H24E C24T H24F 109.5 . . ?
N13S C25S C26S 179.1(13) . . ?
C25S C26S H26A 109.5 . . ?
C25S C26S H26B 109.5 . . ?
C25S C26S H26C 109.5 . . ?
H26A C26S H26B 109.5 . . ?
H26A C26S H26C 109.5 . . ?
H26B C26S H26C 109.5 . . ?
N14S C27S C28S 173(5) . . ?
C27S C28S H28A 109.5 . . ?
C27S C28S H28B 109.5 . . ?
C27S C28S H28C 109.5 . . ?
H28A C28S H28B 109.5 . . ?
H28A C28S H28C 109.5 . . ?
H28B C28S H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -2.2(16) . . . . ?
N2 C27 C28 C24 0.0(15) . . . . ?
N2 C29 C30 C31 112.6(9) . . . . ?
N2 C29 C30 C35 -61.1(10) . . . . ?
N3 C46 C47 C43 1.0(15) . . . . ?
N3 C48 C49 C50 -110.6(11) . . . . ?
N3 C48 C49 C54 63.7(13) . . . . ?
N4 C19 C20 C21 -1.5(12) . . . . ?
N5 C56 C57 C58 1.2(17) . . . . ?
N6 C38 C39 C40 -2.6(15) . . . . ?
N8 C64 C65 C61 0.4(14) . . . . ?
N18 C9 C10 C6 0.5(16) . . . . ?
N18 C11 C12 C13 -87.2(12) . . . . ?
N18 C11 C12 C17 88.1(12) . . . . ?
C1 N1 C5 C4 1.4(15) . . . . ?
C1 N1 C36 C33 -114.6(10) . . . . ?
C1 C2 C3 C4 3.2(15) . . . . ?
C1 C2 C3 C6 -172.9(9) . . . . ?
C2 C3 C4 C5 -2.0(15) . . . . ?
C2 C3 C6 C7 26.1(14) . . . . ?
C2 C3 C6 C10 -159.0(10) . . . . ?
C3 C4 C5 N1 -0.2(15) . . . . ?
C3 C6 C7 C8 173.9(9) . . . . ?
C3 C6 C10 C9 -173.7(9) . . . . ?
C4 C3 C6 C7 -150.0(10) . . . . ?
C4 C3 C6 C10 24.9(14) . . . . ?
C5 N1 C1 C2 -0.2(15) . . . . ?
C5 N1 C36 C33 61.0(11) . . . . ?
C6 C3 C4 C5 174.3(9) . . . . ?
C6 C7 C8 N18 -0.8(16) . . . . ?
C7 C6 C10 C9 1.3(16) . . . . ?
C8 N18 C9 C10 -2.4(15) . . . . ?
C8 N18 C11 C12 83.4(12) . . . . ?
C9 N18 C8 C7 2.6(16) . . . . ?
C9 N18 C11 C12 -89.8(12) . . . . ?
C10 C6 C7 C8 -1.1(15) . . . . ?
C11 N18 C8 C7 -170.7(9) . . . . ?
C11 N18 C9 C10 170.6(9) . . . . ?
C11 C12 C13 C14 172.6(9) . . . . ?
C11 C12 C17 C16 -172.9(9) . . . . ?
C12 C13 C14 C15 0.1(15) . . . . ?
C13 C12 C17 C16 2.5(14) . . . . ?
C13 C14 C15 C16 3.0(14) . . . . ?
C13 C14 C15 C18 -174.5(9) . . . . ?
C14 C15 C16 C17 -3.4(14) . . . . ?
C14 C15 C18 N4 92.3(10) . . . . ?
C15 C16 C17 C12 0.6(15) . . . . ?
C16 C15 C18 N4 -85.1(10) . . . . ?
C17 C12 C13 C14 -2.9(14) . . . . ?
C18 N4 C19 C20 171.3(7) . . . . ?
C18 N4 C23 C22 -170.0(7) . . . . ?
C18 C15 C16 C17 174.2(9) . . . . ?
C19 N4 C18 C15 -86.9(9) . . . . ?
C19 N4 C23 C22 3.1(12) . . . . ?
C19 C20 C21 C22 3.5(12) . . . . ?
C19 C20 C21 C24 -175.2(7) . . . . ?
C20 C21 C22 C23 -2.2(12) . . . . ?
C20 C21 C24 C25 -36.4(12) . . . . ?
C20 C21 C24 C28 136.9(9) . . . . ?
C21 C22 C23 N4 -1.0(12) . . . . ?
C21 C24 C25 C26 173.7(8) . . . . ?
C21 C24 C28 C27 -172.1(8) . . . . ?
C22 C21 C24 C25 144.9(8) . . . . ?
C22 C21 C24 C28 -41.8(11) . . . . ?
C23 N4 C18 C15 86.2(9) . . . . ?
C23 N4 C19 C20 -1.7(12) . . . . ?
C24 C21 C22 C23 176.5(7) . . . . ?
C24 C25 C26 N2 -3.5(13) . . . . ?
C25 C24 C28 C27 1.4(14) . . . . ?
C26 N2 C27 C28 -3.1(14) . . . . ?
C26 N2 C29 C30 119.6(9) . . . . ?
C27 N2 C26 C25 4.9(13) . . . . ?
C27 N2 C29 C30 -55.3(10) . . . . ?
C28 C24 C25 C26 0.3(13) . . . . ?
C29 N2 C26 C25 -169.9(8) . . . . ?
C29 N2 C27 C28 171.9(8) . . . . ?
C29 C30 C31 C32 -171.3(8) . . . . ?
C29 C30 C35 C34 169.4(8) . . . . ?
C29 C30 C35 C66 -10.3(12) . . . . ?
C30 C31 C32 C33 2.4(13) . . . . ?
C30 C31 C32 C37 -176.0(8) . . . . ?
C30 C35 C66 N8 -133.1(8) . . . . ?
C31 C30 C35 C34 -4.5(12) . . . . ?
C31 C30 C35 C66 175.9(8) . . . . ?
C31 C32 C33 C34 -5.6(13) . . . . ?
C31 C32 C33 C36 169.5(8) . . . . ?
C31 C32 C37 N6 110.5(9) . . . . ?
C32 C33 C34 C35 3.9(14) . . . . ?
C32 C33 C36 N1 -111.8(10) . . . . ?
C33 C32 C37 N6 -67.9(12) . . . . ?
C33 C34 C35 C30 1.4(13) . . . . ?
C33 C34 C35 C66 -179.0(8) . . . . ?
C34 C33 C36 N1 63.5(11) . . . . ?
C34 C35 C66 N8 47.2(10) . . . . ?
C35 C30 C31 C32 2.7(13) . . . . ?
C36 N1 C1 C2 175.2(9) . . . . ?
C36 N1 C5 C4 -174.2(9) . . . . ?
C36 C33 C34 C35 -171.6(8) . . . . ?
C37 N6 C38 C39 -164.6(9) . . . . ?
C37 N6 C42 C41 168.0(9) . . . . ?
C37 C32 C33 C34 172.8(8) . . . . ?
C37 C32 C33 C36 -12.0(14) . . . . ?
C38 N6 C37 C32 109.5(10) . . . . ?
C38 N6 C42 C41 -4.0(14) . . . . ?
C38 C39 C40 C41 -4.6(13) . . . . ?
C38 C39 C40 C43 170.1(9) . . . . ?
C39 C40 C41 C42 7.6(13) . . . . ?
C39 C40 C43 C44 19.8(14) . . . . ?
C39 C40 C43 C47 -156.7(9) . . . . ?
C40 C41 C42 N6 -3.5(15) . . . . ?
C40 C43 C44 C45 -170.0(9) . . . . ?
C40 C43 C47 C46 171.2(9) . . . . ?
C41 C40 C43 C44 -165.8(9) . . . . ?
C41 C40 C43 C47 17.8(13) . . . . ?
C42 N6 C37 C32 -62.2(11) . . . . ?
C42 N6 C38 C39 7.0(14) . . . . ?
C43 C40 C41 C42 -167.1(9) . . . . ?
C43 C44 C45 N3 -3.2(16) . . . . ?
C44 C43 C47 C46 -5.5(14) . . . . ?
C45 N3 C46 C47 2.9(15) . . . . ?
C45 N3 C48 C49 -106.7(11) . . . . ?
C46 N3 C45 C44 -1.8(15) . . . . ?
C46 N3 C48 C49 69.2(12) . . . . ?
C47 C43 C44 C45 6.6(14) . . . . ?
C48 N3 C45 C44 173.9(9) . . . . ?
C48 N3 C46 C47 -173.0(9) . . . . ?
C48 C49 C50 C51 176.4(9) . . . . ?
C48 C49 C54 C53 -174.6(10) . . . . ?
C49 C50 C51 C52 -2.3(14) . . . . ?
C50 C49 C54 C53 -0.2(16) . . . . ?
C50 C51 C52 C53 0.6(14) . . . . ?
C50 C51 C52 C55 -176.4(9) . . . . ?
C51 C52 C53 C54 1.2(15) . . . . ?
C51 C52 C55 N5 96.7(11) . . . . ?
C52 C53 C54 C49 -1.5(16) . . . . ?
C53 C52 C55 N5 -80.2(12) . . . . ?
C54 C49 C50 C51 2.0(14) . . . . ?
C55 N5 C56 C57 166.7(10) . . . . ?
C55 N5 C60 C59 -166.9(9) . . . . ?
C55 C52 C53 C54 178.3(9) . . . . ?
C56 N5 C55 C52 -79.4(12) . . . . ?
C56 N5 C60 C59 6.0(15) . . . . ?
C56 C57 C58 C59 4.4(15) . . . . ?
C56 C57 C58 C61 -167.8(10) . . . . ?
C57 C58 C59 C60 -4.9(14) . . . . ?
C57 C58 C61 C62 36.5(13) . . . . ?
C57 C58 C61 C65 -149.4(10) . . . . ?
C58 C59 C60 N5 -0.2(14) . . . . ?
C58 C61 C62 C63 170.0(8) . . . . ?
C58 C61 C65 C64 -170.5(9) . . . . ?
C59 C58 C61 C62 -135.6(9) . . . . ?
C59 C58 C61 C65 38.4(13) . . . . ?
C60 N5 C55 C52 93.8(11) . . . . ?
C60 N5 C56 C57 -6.5(16) . . . . ?
C61 C58 C59 C60 167.4(8) . . . . ?
C61 C62 C63 N8 1.1(13) . . . . ?
C62 C61 C65 C64 3.6(14) . . . . ?
C63 N8 C64 C65 -3.9(13) . . . . ?
C63 N8 C66 C35 66.6(10) . . . . ?
C64 N8 C63 C62 3.1(13) . . . . ?
C64 N8 C66 C35 -111.0(8) . . . . ?
C65 C61 C62 C63 -4.4(13) . . . . ?
C66 N8 C63 C62 -174.5(8) . . . . ?
C66 N8 C64 C65 173.6(8) . . . . ?
N9 C67 C68 C69 -1.2(12) . . . . ?
N10 C75 C76 C72 -0.1(12) . . . . ?
N10 C77 C78 C79 -84.0(10) . . . . ?
N10 C77 C78 C83 92.1(9) . . . . ?
N11 C85 C86 C87 0.1(15) . . . . ?
N12 C93 C94 C90 -0.4(14) . . . . ?
N12 C95 C96 C97 114.8(9) . . . . ?
N12 C95 C96 C102 -60.3(10) . . . . ?
N13 C104 C105 C106 -2.6(13) . . . . ?
N14 C112 C113 C109 -1.4(15) . . . . ?
N14 C114 C115 C116 -97.1(13) . . . . ?
N14 C114 C115 C120 80.6(12) . . . . ?
N15 C122 C123 C124 -1.6(17) . . . . ?
N16 C130 C131 C127 0.2(14) . . . . ?
C67 N9 C71 C70 4.6(12) . . . . ?
C67 N9 C100 C99 -119.9(8) . . . . ?
C67 C68 C69 C70 4.6(12) . . . . ?
C67 C68 C69 C72 -172.3(7) . . . . ?
C68 C69 C70 C71 -3.5(12) . . . . ?
C68 C69 C72 C73 29.4(12) . . . . ?
C68 C69 C72 C76 -152.4(8) . . . . ?
C69 C70 C71 N9 -1.0(13) . . . . ?
C69 C72 C73 C74 178.3(8) . . . . ?
C69 C72 C76 C75 -178.0(7) . . . . ?
C70 C69 C72 C73 -147.3(8) . . . . ?
C70 C69 C72 C76 30.8(12) . . . . ?
C71 N9 C67 C68 -3.5(12) . . . . ?
C71 N9 C100 C99 55.3(10) . . . . ?
C72 C69 C70 C71 173.4(8) . . . . ?
C72 C73 C74 N10 -0.4(13) . . . . ?
C73 C72 C76 C75 0.2(12) . . . . ?
C74 N10 C75 C76 -0.2(12) . . . . ?
C74 N10 C77 C78 92.5(9) . . . . ?
C75 N10 C74 C73 0.5(12) . . . . ?
C75 N10 C77 C78 -80.1(9) . . . . ?
C76 C72 C73 C74 0.1(12) . . . . ?
C77 N10 C74 C73 -172.1(8) . . . . ?
C77 N10 C75 C76 172.3(8) . . . . ?
C77 C78 C79 C80 172.9(8) . . . . ?
C77 C78 C83 C82 -172.6(8) . . . . ?
C78 C79 C80 C81 0.4(13) . . . . ?
C79 C78 C83 C82 3.5(13) . . . . ?
C79 C80 C81 C82 2.4(13) . . . . ?
C79 C80 C81 C84 -175.5(8) . . . . ?
C80 C81 C82 C83 -2.3(13) . . . . ?
C80 C81 C84 N11 84.2(10) . . . . ?
C81 C82 C83 C78 -0.6(13) . . . . ?
C82 C81 C84 N11 -93.5(10) . . . . ?
C83 C78 C79 C80 -3.3(13) . . . . ?
C84 N11 C85 C86 -168.8(9) . . . . ?
C84 N11 C89 C88 168.8(9) . . . . ?
C84 C81 C82 C83 175.5(8) . . . . ?
C85 N11 C84 C81 80.3(11) . . . . ?
C85 N11 C89 C88 -4.0(15) . . . . ?
C85 C86 C87 C88 -3.9(14) . . . . ?
C85 C86 C87 C90 172.3(9) . . . . ?
C86 C87 C88 C89 3.8(14) . . . . ?
C86 C87 C90 C91 -28.3(13) . . . . ?
C86 C87 C90 C94 156.8(9) . . . . ?
C87 C88 C89 N11 0.0(15) . . . . ?
C87 C90 C91 C92 -173.9(8) . . . . ?
C87 C90 C94 C93 173.9(8) . . . . ?
C88 C87 C90 C91 147.7(9) . . . . ?
C88 C87 C90 C94 -27.2(13) . . . . ?
C89 N11 C84 C81 -92.6(10) . . . . ?
C89 N11 C85 C86 4.0(15) . . . . ?
C90 C87 C88 C89 -172.3(9) . . . . ?
C90 C91 C92 N12 0.4(14) . . . . ?
C91 C90 C94 C93 -1.2(13) . . . . ?
C92 N12 C93 C94 2.1(13) . . . . ?
C92 N12 C95 C96 -58.7(10) . . . . ?
C93 N12 C92 C91 -2.1(13) . . . . ?
C93 N12 C95 C96 120.0(8) . . . . ?
C94 C90 C91 C92 1.2(13) . . . . ?
C95 N12 C92 C91 176.6(8) . . . . ?
C95 N12 C93 C94 -176.6(8) . . . . ?
C95 C96 C97 C98 -168.9(7) . . . . ?
C95 C96 C97 C132 14.3(12) . . . . ?
C95 C96 C102 C101 171.9(7) . . . . ?
C96 C97 C98 C99 -3.2(12) . . . . ?
C96 C97 C132 N16 60.2(11) . . . . ?
C97 C96 C102 C101 -3.3(12) . . . . ?
C97 C98 C99 C100 169.3(7) . . . . ?
C97 C98 C99 C101 -2.8(12) . . . . ?
C98 C97 C132 N16 -116.6(8) . . . . ?
C98 C99 C100 N9 -107.9(8) . . . . ?
C98 C99 C101 C102 5.5(12) . . . . ?
C98 C99 C101 C103 -175.9(8) . . . . ?
C99 C101 C102 C96 -2.5(12) . . . . ?
C99 C101 C103 N13 134.1(8) . . . . ?
C100 N9 C67 C68 171.5(7) . . . . ?
C100 N9 C71 C70 -170.5(8) . . . . ?
C100 C99 C101 C102 -166.5(7) . . . . ?
C100 C99 C101 C103 12.0(12) . . . . ?
C101 C99 C100 N9 64.3(10) . . . . ?
C102 C96 C97 C98 6.1(12) . . . . ?
C102 C96 C97 C132 -170.6(8) . . . . ?
C102 C101 C103 N13 -47.4(11) . . . . ?
C103 N13 C104 C105 173.2(8) . . . . ?
C103 N13 C108 C107 -171.8(8) . . . . ?
C103 C101 C102 C96 178.9(8) . . . . ?
C104 N13 C103 C101 -67.0(10) . . . . ?
C104 N13 C108 C107 2.5(14) . . . . ?
C104 C105 C106 C107 4.9(13) . . . . ?
C104 C105 C106 C109 -169.4(8) . . . . ?
C105 C106 C107 C108 -3.7(14) . . . . ?
C105 C106 C109 C110 -24.7(14) . . . . ?
C105 C106 C109 C113 150.1(9) . . . . ?
C106 C107 C108 N13 0.0(14) . . . . ?
C106 C109 C110 C111 169.8(9) . . . . ?
C106 C109 C113 C112 -169.3(9) . . . . ?
C107 C106 C109 C110 161.3(10) . . . . ?
C107 C106 C109 C113 -23.9(14) . . . . ?
C108 N13 C103 C101 107.5(9) . . . . ?
C108 N13 C104 C105 -1.2(13) . . . . ?
C109 C106 C107 C108 170.5(9) . . . . ?
C109 C110 C111 N14 0.2(16) . . . . ?
C110 C109 C113 C112 5.8(14) . . . . ?
C111 N14 C112 C113 -3.9(14) . . . . ?
C111 N14 C114 C115 81.9(11) . . . . ?
C112 N14 C111 C110 4.5(15) . . . . ?
C112 N14 C114 C115 -90.8(11) . . . . ?
C113 C109 C110 C111 -5.2(15) . . . . ?
C114 N14 C111 C110 -168.0(9) . . . . ?
C114 N14 C112 C113 168.5(9) . . . . ?
C114 C115 C116 C117 175.7(13) . . . . ?
C114 C115 C120 C119 -177.0(11) . . . . ?
C115 C116 C117 C118 0(2) . . . . ?
C116 C115 C120 C119 0.8(19) . . . . ?
C116 C117 C118 C119 3(2) . . . . ?
C116 C117 C118 C121 -179.0(12) . . . . ?
C117 C118 C119 C120 -4(2) . . . . ?
C117 C118 C121 N15 103.9(13) . . . . ?
C118 C119 C120 C115 2(2) . . . . ?
C119 C118 C121 N15 -78.1(14) . . . . ?
C120 C115 C116 C117 -2(2) . . . . ?
C121 N15 C122 C123 173.7(10) . . . . ?
C121 N15 C126 C125 -172.3(9) . . . . ?
C121 C118 C119 C120 177.8(11) . . . . ?
C122 N15 C121 C118 -85.5(13) . . . . ?
C122 N15 C126 C125 5.3(15) . . . . ?
C122 C123 C124 C125 5.2(15) . . . . ?
C122 C123 C124 C127 -168.4(9) . . . . ?
C123 C124 C125 C126 -3.8(14) . . . . ?
C123 C124 C127 C128 29.8(13) . . . . ?
C123 C124 C127 C131 -157.5(9) . . . . ?
C124 C125 C126 N15 -1.4(15) . . . . ?
C124 C127 C128 C129 165.0(8) . . . . ?
C124 C127 C131 C130 -165.0(9) . . . . ?
C125 C124 C127 C128 -143.7(9) . . . . ?
C125 C124 C127 C131 29.0(13) . . . . ?
C126 N15 C121 C118 92.1(12) . . . . ?
C126 N15 C122 C123 -3.8(16) . . . . ?
C127 C124 C125 C126 169.9(9) . . . . ?
C127 C128 C129 N16 -0.1(13) . . . . ?
C128 C127 C131 C130 8.0(13) . . . . ?
C129 N16 C130 C131 -8.5(14) . . . . ?
C129 N16 C132 C97 47.4(11) . . . . ?
C130 N16 C129 C128 8.4(13) . . . . ?
C130 N16 C132 C97 -128.7(9) . . . . ?
C131 C127 C128 C129 -8.0(13) . . . . ?
C132 N16 C129 C128 -167.8(8) . . . . ?
C132 N16 C130 C131 167.7(9) . . . . ?
C132 C97 C98 C99 173.7(7) . . . . ?
N9S N9S C18S C17S -94(30) 2_755 . . . ?
C18S N9S C18S N9S 0.01(4) 2_755 . . 2_755 ?
C18S N9S C18S C17S -94(30) 2_755 . . . ?

_vrf_PLAT023_n1810               
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 54.24 Deg.
RESPONSE: Despite long exposure times, no significant intensity was observed
beyond approximately 0.95Ang. resolution.
;
_vrf_PLAT413_n1810               
;
PROBLEM: Short Inter XH3 .. XHn H65 .. H17A .. 1.81 Ang.
RESPONSE: This contact involves hydrogen atoms placed in calculated positions
on a partially occupied solvent molecule and should be considered with care.
;
_vrf_THETM01_n1810               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Despite long exposure times, no significant intensity was observed
beyond approximately 0.95Ang. resolution.
;
_database_code_depnum_ccdc_archive 'CCDC 915343'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n1900
#TrackingRef 'web_deposit_cif_file_1_KarelHartlieb_1355268523.n1900.cif'

_audit_creation_date             2012-07-09
_audit_creation_method           
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         
'C66 H58 N8, 2.5(C18 H24 O6), 8(F6 P), 7(C2 H3 N)'
_chemical_formula_sum            'C125 H139 F48 N15 O15 P8'
_chemical_formula_weight         3251.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   16.475(4)
_cell_length_b                   18.609(5)
_cell_length_c                   25.278(6)
_cell_angle_alpha                105.106(8)
_cell_angle_beta                 99.281(7)
_cell_angle_gamma                93.008(6)
_cell_volume                     7348(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.25
_cell_measurement_theta_min      4.79
_exptl_absorpt_coefficient_mu    1.999
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0491 before and 0.0381 after correction.
The Ratio of minimum to maximum transmission is 0.8813.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.066
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58131
_diffrn_reflns_theta_full        64.64
_diffrn_reflns_theta_max         64.64
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_standards_number         0
_reflns_number_gt                19177
_reflns_number_total             23976
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.075
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2151
_refine_ls_number_reflns         23976
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+10.9944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          
;
Rigid bond restraints (esd 0.01) were imposed on the displacement parameters
as well as restraints on similar amplitudes (esd 0.05) separated by less than
1.7 Ang. on the disordered fluorine and poly ether chains. The disordered poly
ether chains were refined with disance restaints. Group anisotropic displacement
parameters were refined for C79 C80 C79a C80a and also the C109 to O15 poly ether
chain.

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.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
N1 N 0.91202(16) 0.37116(15) 0.78581(11) 0.0215(6) Uani 1 1 d . . .
N2 N 1.17657(16) 0.68372(15) 0.79893(12) 0.0246(6) Uani 1 1 d . . .
N3 N 0.86863(17) 0.87681(15) 0.77932(12) 0.0255(6) Uani 1 1 d . . .
N4 N 0.61642(16) 0.56867(15) 0.78822(11) 0.0210(6) Uani 1 1 d . . .
N5 N 0.59194(16) 0.38967(15) 0.90194(11) 0.0210(6) Uani 1 1 d . . .
N6 N 0.31090(17) 0.08309(15) 0.88021(11) 0.0240(6) Uani 1 1 d . . .
N7 N 0.36781(19) -0.06808(16) 0.63321(12) 0.0285(6) Uani 1 1 d . . .
N8 N 0.65470(17) 0.23607(15) 0.66076(11) 0.0231(6) Uani 1 1 d . . .
C1 C 0.84451(19) 0.31255(18) 0.78305(15) 0.0241(7) Uani 1 1 d . . .
H1A H 0.8565 0.2921 0.8156 0.029 Uiso 1 1 calc R . .
H1B H 0.8410 0.2710 0.7488 0.029 Uiso 1 1 calc R . .
C2 C 0.9407(2) 0.37392(19) 0.73950(14) 0.0264(7) Uani 1 1 d . . .
H2 H 0.9215 0.3359 0.7058 0.032 Uiso 1 1 calc R . .
C3 C 0.9976(2) 0.43133(19) 0.74043(14) 0.0249(7) Uani 1 1 d . . .
H3 H 1.0174 0.4329 0.7074 0.030 Uiso 1 1 calc R . .
C4 C 1.02612(19) 0.48732(18) 0.78998(14) 0.0221(7) Uani 1 1 d . . .
C5 C 0.99717(19) 0.48068(19) 0.83751(14) 0.0232(7) Uani 1 1 d . . .
H5 H 1.0170 0.5166 0.8722 0.028 Uiso 1 1 calc R . .
C6 C 0.9403(2) 0.42271(18) 0.83450(14) 0.0240(7) Uani 1 1 d . . .
H6 H 0.9207 0.4189 0.8671 0.029 Uiso 1 1 calc R . .
C7 C 1.08328(19) 0.55319(18) 0.79249(14) 0.0224(7) Uani 1 1 d . . .
C8 C 1.0912(2) 0.57494(19) 0.74471(14) 0.0250(7) Uani 1 1 d . . .
H8 H 1.0643 0.5446 0.7092 0.030 Uiso 1 1 calc R . .
C9 C 1.1379(2) 0.64027(19) 0.74890(15) 0.0273(7) Uani 1 1 d . . .
H9 H 1.1430 0.6549 0.7162 0.033 Uiso 1 1 calc R . .
C10 C 1.1726(2) 0.66293(19) 0.84570(15) 0.0267(7) Uani 1 1 d . . .
H10 H 1.2012 0.6937 0.8806 0.032 Uiso 1 1 calc R . .
C11 C 1.12760(19) 0.59797(19) 0.84336(14) 0.0245(7) Uani 1 1 d . . .
H11 H 1.1264 0.5832 0.8765 0.029 Uiso 1 1 calc R . .
C12 C 1.2182(2) 0.75887(19) 0.80266(16) 0.0282(7) Uani 1 1 d . . .
H12A H 1.2501 0.7549 0.7722 0.034 Uiso 1 1 calc R . .
H12B H 1.2568 0.7780 0.8387 0.034 Uiso 1 1 calc R . .
C13 C 1.1523(2) 0.81142(18) 0.79791(15) 0.0249(7) Uani 1 1 d . . .
C14 C 1.1125(2) 0.81387(18) 0.74568(14) 0.0253(7) Uani 1 1 d . . .
H14 H 1.1307 0.7863 0.7132 0.030 Uiso 1 1 calc R . .
C15 C 1.0464(2) 0.85615(19) 0.74050(14) 0.0261(7) Uani 1 1 d . . .
H15 H 1.0199 0.8578 0.7046 0.031 Uiso 1 1 calc R . .
C16 C 1.0184(2) 0.89622(18) 0.78764(15) 0.0252(7) Uani 1 1 d . . .
C17 C 1.0616(2) 0.89754(18) 0.84030(15) 0.0262(7) Uani 1 1 d . . .
H17 H 1.0455 0.9276 0.8727 0.031 Uiso 1 1 calc R . .
C18 C 1.1276(2) 0.85527(18) 0.84541(14) 0.0255(7) Uani 1 1 d . . .
H18 H 1.1562 0.8561 0.8813 0.031 Uiso 1 1 calc R . .
C19 C 0.9392(2) 0.93269(19) 0.78106(16) 0.0290(8) Uani 1 1 d . . .
H19A H 0.9411 0.9776 0.8127 0.035 Uiso 1 1 calc R . .
H19B H 0.9316 0.9484 0.7462 0.035 Uiso 1 1 calc R . .
C20 C 0.8408(2) 0.87718(19) 0.82666(15) 0.0290(8) Uani 1 1 d . . .
H20 H 0.8602 0.9168 0.8594 0.035 Uiso 1 1 calc R . .
C21 C 0.7847(2) 0.82063(19) 0.82783(15) 0.0279(7) Uani 1 1 d . . .
H21 H 0.7650 0.8215 0.8613 0.033 Uiso 1 1 calc R . .
C22 C 0.7566(2) 0.76216(18) 0.78027(14) 0.0240(7) Uani 1 1 d . . .
C23 C 0.7836(2) 0.7651(2) 0.73118(15) 0.0269(7) Uani 1 1 d . . .
H23 H 0.7633 0.7275 0.6974 0.032 Uiso 1 1 calc R . .
C24 C 0.8401(2) 0.8231(2) 0.73219(15) 0.0287(8) Uani 1 1 d . . .
H24 H 0.8589 0.8249 0.6989 0.034 Uiso 1 1 calc R . .
C25 C 0.70396(19) 0.69582(18) 0.78250(14) 0.0229(7) Uani 1 1 d . . .
C26 C 0.7041(2) 0.67915(18) 0.83326(14) 0.0235(7) Uani 1 1 d . . .
H26 H 0.7342 0.7123 0.8667 0.028 Uiso 1 1 calc R . .
C27 C 0.66101(19) 0.61523(18) 0.83479(13) 0.0217(7) Uani 1 1 d . . .
H27 H 0.6626 0.6036 0.8693 0.026 Uiso 1 1 calc R . .
C28 C 0.6132(2) 0.58352(19) 0.73829(14) 0.0241(7) Uani 1 1 d . . .
H28 H 0.5807 0.5504 0.7057 0.029 Uiso 1 1 calc R . .
C29 C 0.6570(2) 0.64653(19) 0.73483(14) 0.0250(7) Uani 1 1 d . . .
H29 H 0.6553 0.6565 0.6997 0.030 Uiso 1 1 calc R . .
C30 C 0.57261(19) 0.49849(18) 0.79232(14) 0.0217(7) Uani 1 1 d . . .
H30A H 0.5259 0.4804 0.7606 0.026 Uiso 1 1 calc R . .
H30B H 0.5502 0.5085 0.8273 0.026 Uiso 1 1 calc R . .
C31 C 0.63305(19) 0.43952(17) 0.79150(13) 0.0205(6) Uani 1 1 d . . .
C32 C 0.64946(19) 0.40014(17) 0.73987(14) 0.0210(7) Uani 1 1 d . . .
H32 H 0.6171 0.4065 0.7070 0.025 Uiso 1 1 calc R . .
C33 C 0.71126(19) 0.35198(18) 0.73449(14) 0.0225(7) Uani 1 1 d . . .
C34 C 0.76322(19) 0.34745(17) 0.78276(14) 0.0216(7) Uani 1 1 d . . .
C35 C 0.74285(19) 0.38136(17) 0.83437(14) 0.0218(7) Uani 1 1 d . . .
H35 H 0.7752 0.3747 0.8671 0.026 Uiso 1 1 calc R . .
C36 C 0.67627(19) 0.42479(17) 0.83946(13) 0.0203(6) Uani 1 1 d . . .
C37 C 0.6525(2) 0.44945(18) 0.89653(13) 0.0226(7) Uani 1 1 d . . .
H37A H 0.7022 0.4572 0.9259 0.027 Uiso 1 1 calc R . .
H37B H 0.6271 0.4972 0.9008 0.027 Uiso 1 1 calc R . .
C38 C 0.61938(19) 0.32754(18) 0.91351(13) 0.0227(7) Uani 1 1 d . . .
H38 H 0.6771 0.3239 0.9216 0.027 Uiso 1 1 calc R . .
C39 C 0.5647(2) 0.26947(19) 0.91369(13) 0.0233(7) Uani 1 1 d . . .
H39 H 0.5849 0.2262 0.9224 0.028 Uiso 1 1 calc R . .
C40 C 0.4795(2) 0.27330(18) 0.90120(13) 0.0216(7) Uani 1 1 d . . .
C41 C 0.4536(2) 0.33960(19) 0.89157(14) 0.0239(7) Uani 1 1 d . . .
H41 H 0.3962 0.3454 0.8846 0.029 Uiso 1 1 calc R . .
C42 C 0.5101(2) 0.39646(18) 0.89212(14) 0.0233(7) Uani 1 1 d . . .
H42 H 0.4915 0.4413 0.8855 0.028 Uiso 1 1 calc R . .
C43 C 0.41970(19) 0.20817(18) 0.89627(13) 0.0210(7) Uani 1 1 d . . .
C44 C 0.4428(2) 0.1494(2) 0.91809(14) 0.0273(7) Uani 1 1 d . . .
H44 H 0.4968 0.1518 0.9389 0.033 Uiso 1 1 calc R . .
C45 C 0.3874(2) 0.08781(19) 0.90949(14) 0.0275(7) Uani 1 1 d . . .
H45 H 0.4036 0.0479 0.9245 0.033 Uiso 1 1 calc R . .
C46 C 0.2856(2) 0.14044(18) 0.86030(14) 0.0240(7) Uani 1 1 d . . .
H46 H 0.2304 0.1375 0.8411 0.029 Uiso 1 1 calc R . .
C47 C 0.3390(2) 0.20312(18) 0.86769(14) 0.0238(7) Uani 1 1 d . . .
H47 H 0.3207 0.2430 0.8533 0.029 Uiso 1 1 calc R . .
C48 C 0.2554(2) 0.01189(19) 0.86463(14) 0.0268(7) Uani 1 1 d . . .
H48A H 0.1975 0.0230 0.8658 0.032 Uiso 1 1 calc R . .
H48B H 0.2716 -0.0178 0.8912 0.032 Uiso 1 1 calc R . .
C49 C 0.2629(2) -0.03157(18) 0.80646(14) 0.0255(7) Uani 1 1 d . . .
C50 C 0.2108(2) -0.01975(19) 0.76085(15) 0.0280(7) Uani 1 1 d . . .
H50 H 0.1670 0.0110 0.7666 0.034 Uiso 1 1 calc R . .
C51 C 0.2229(2) -0.05289(19) 0.70705(15) 0.0288(8) Uani 1 1 d . . .
H51 H 0.1876 -0.0444 0.6761 0.035 Uiso 1 1 calc R . .
C52 C 0.2867(2) -0.09851(19) 0.69843(15) 0.0286(8) Uani 1 1 d . . .
C53 C 0.3357(2) -0.11352(19) 0.74399(15) 0.0278(7) Uani 1 1 d . . .
H53 H 0.3774 -0.1467 0.7383 0.033 Uiso 1 1 calc R . .
C54 C 0.3237(2) -0.08018(19) 0.79764(15) 0.0272(7) Uani 1 1 d . . .
H54 H 0.3572 -0.0906 0.8285 0.033 Uiso 1 1 calc R . .
C55 C 0.3065(2) -0.1255(2) 0.64049(15) 0.0320(8) Uani 1 1 d . . .
H55A H 0.3300 -0.1742 0.6359 0.038 Uiso 1 1 calc R . .
H55B H 0.2556 -0.1322 0.6122 0.038 Uiso 1 1 calc R . .
C56 C 0.3407(2) -0.0052(2) 0.62219(14) 0.0309(8) Uani 1 1 d . . .
H56 H 0.2830 -0.0010 0.6147 0.037 Uiso 1 1 calc R . .
C57 C 0.3958(2) 0.0529(2) 0.62170(14) 0.0273(7) Uani 1 1 d . . .
H57 H 0.3762 0.0964 0.6132 0.033 Uiso 1 1 calc R . .
C58 C 0.4802(2) 0.04754(19) 0.63369(13) 0.0255(7) Uani 1 1 d . . .
C59 C 0.5061(2) -0.0193(2) 0.64228(14) 0.0294(8) Uani 1 1 d . . .
H59 H 0.5634 -0.0255 0.6485 0.035 Uiso 1 1 calc R . .
C60 C 0.4487(2) -0.0764(2) 0.64175(14) 0.0298(8) Uani 1 1 d . . .
H60 H 0.4668 -0.1219 0.6475 0.036 Uiso 1 1 calc R . .
C61 C 0.5418(2) 0.11209(19) 0.64028(13) 0.0242(7) Uani 1 1 d . . .
C62 C 0.5191(2) 0.17689(19) 0.62540(14) 0.0263(7) Uani 1 1 d . . .
H62 H 0.4641 0.1786 0.6077 0.032 Uiso 1 1 calc R . .
C63 C 0.5764(2) 0.23777(19) 0.63648(13) 0.0245(7) Uani 1 1 d . . .
H63 H 0.5603 0.2816 0.6268 0.029 Uiso 1 1 calc R . .
C64 C 0.6792(2) 0.17418(19) 0.67448(14) 0.0255(7) Uani 1 1 d . . .
H64 H 0.7349 0.1736 0.6914 0.031 Uiso 1 1 calc R . .
C65 C 0.6243(2) 0.11220(19) 0.66415(14) 0.0265(7) Uani 1 1 d . . .
H65 H 0.6427 0.0687 0.6733 0.032 Uiso 1 1 calc R . .
C66 C 0.7152(2) 0.30471(18) 0.67598(14) 0.0246(7) Uani 1 1 d . . .
H66A H 0.7018 0.3343 0.6490 0.030 Uiso 1 1 calc R . .
H66B H 0.7718 0.2899 0.6745 0.030 Uiso 1 1 calc R . .
O1 O 0.94203(15) 0.66395(14) 0.69240(10) 0.0294(5) Uani 1 1 d . A .
O2 O 1.0713(2) 0.6675(2) 0.62558(13) 0.0579(9) Uani 1 1 d D . .
O3 O 1.2456(2) 0.7037(2) 0.66548(16) 0.0680(10) Uani 1 1 d D . .
H3A H 1.2663 0.6695 0.6776 0.102 Uiso 0.837(15) 1 calc PR A 1
H3B H 1.2381 0.7468 0.6836 0.102 Uiso 0.163(15) 1 calc PR A 2
O4 O 0.83989(14) 0.57524(12) 0.88524(9) 0.0247(5) Uani 1 1 d . . .
O5 O 0.72400(14) 0.62771(14) 0.95634(10) 0.0289(5) Uani 1 1 d . . .
O6 O 0.55158(16) 0.58897(14) 0.94268(11) 0.0354(6) Uani 1 1 d . . .
H6A H 0.5584 0.5690 0.9691 0.053 Uiso 1 1 calc R . .
C67 C 0.8980(2) 0.62012(19) 0.71625(15) 0.0262(7) Uani 1 1 d . . .
C68 C 0.8455(2) 0.5580(2) 0.68655(15) 0.0304(8) Uani 1 1 d . . .
H68 H 0.8366 0.5436 0.6470 0.036 Uiso 1 1 calc R . .
C69 C 0.8048(2) 0.5157(2) 0.71492(15) 0.0285(7) Uani 1 1 d . . .
H69 H 0.7683 0.4729 0.6941 0.034 Uiso 1 1 calc R . .
C70 C 0.81658(19) 0.53484(19) 0.77172(14) 0.0243(7) Uani 1 1 d . . .
H70 H 0.7894 0.5048 0.7901 0.029 Uiso 1 1 calc R . .
C71 C 0.86961(19) 0.59977(18) 0.80338(14) 0.0227(7) Uani 1 1 d . . .
C72 C 0.8830(2) 0.62197(18) 0.86287(14) 0.0234(7) Uani 1 1 d . . .
C73 C 0.9343(2) 0.68448(18) 0.89287(14) 0.0246(7) Uani 1 1 d . . .
H73 H 0.9430 0.6987 0.9324 0.030 Uiso 1 1 calc R . .
C74 C 0.9740(2) 0.72758(19) 0.86419(15) 0.0267(7) Uani 1 1 d . . .
H74 H 1.0094 0.7711 0.8851 0.032 Uiso 1 1 calc R . .
C75 C 0.9632(2) 0.70865(18) 0.80745(14) 0.0247(7) Uani 1 1 d . . .
H75 H 0.9906 0.7388 0.7893 0.030 Uiso 1 1 calc R . .
C76 C 0.91103(19) 0.64375(18) 0.77566(14) 0.0220(7) Uani 1 1 d . . .
C77 C 0.9309(2) 0.6411(2) 0.63245(15) 0.0385(9) Uani 1 1 d . . .
H77A H 0.8735 0.6464 0.6161 0.046 Uiso 1 1 calc R A .
H77B H 0.9411 0.5879 0.6195 0.046 Uiso 1 1 calc R . .
C78 C 0.9903(3) 0.6891(3) 0.61421(18) 0.0515(12) Uani 1 1 d . A .
H78A H 0.9741 0.6836 0.5738 0.062 Uiso 1 1 calc R . .
H78B H 0.9892 0.7423 0.6343 0.062 Uiso 1 1 calc R . .
C79 C 1.1250(4) 0.7073(6) 0.5999(3) 0.107(3) Uani 0.837(15) 1 d PD A 1
H79A H 1.1310 0.7618 0.6180 0.128 Uiso 0.837(15) 1 calc PR A 1
H79B H 1.1034 0.6983 0.5596 0.128 Uiso 0.837(15) 1 calc PR A 1
C80 C 1.2070(5) 0.6741(6) 0.6097(3) 0.107(3) Uani 0.837(15) 1 d PD A 1
H80A H 1.1971 0.6190 0.6010 0.128 Uiso 0.837(15) 1 calc PR A 1
H80B H 1.2432 0.6862 0.5849 0.128 Uiso 0.837(15) 1 calc PR A 1
C79A C 1.135(2) 0.665(4) 0.5921(14) 0.107(3) Uani 0.163(15) 1 d PD A 2
H79C H 1.1107 0.6849 0.5612 0.128 Uiso 0.163(15) 1 calc PR A 2
H79D H 1.1369 0.6106 0.5751 0.128 Uiso 0.163(15) 1 calc PR A 2
C80A C 1.2240(19) 0.697(3) 0.6065(8) 0.107(3) Uani 0.163(15) 1 d PD A 2
H80C H 1.2587 0.6626 0.5853 0.128 Uiso 0.163(15) 1 calc PR A 2
H80D H 1.2302 0.7460 0.5989 0.128 Uiso 0.163(15) 1 calc PR A 2
C81 C 0.8566(2) 0.5859(2) 0.94493(14) 0.0275(7) Uani 1 1 d . . .
H81A H 0.9166 0.5994 0.9586 0.033 Uiso 1 1 calc R . .
H81B H 0.8419 0.5378 0.9527 0.033 Uiso 1 1 calc R . .
C82 C 0.8109(2) 0.6448(2) 0.97697(14) 0.0287(7) Uani 1 1 d . . .
H82A H 0.8230 0.6469 1.0170 0.034 Uiso 1 1 calc R . .
H82B H 0.8293 0.6943 0.9729 0.034 Uiso 1 1 calc R . .
C83 C 0.6758(2) 0.6726(2) 0.99170(15) 0.0309(8) Uani 1 1 d . . .
H83A H 0.6986 0.7257 1.0020 0.037 Uiso 1 1 calc R . .
H83B H 0.6779 0.6567 1.0263 0.037 Uiso 1 1 calc R . .
C84 C 0.5881(2) 0.6643(2) 0.96173(16) 0.0334(8) Uani 1 1 d . . .
H84A H 0.5547 0.6941 0.9870 0.040 Uiso 1 1 calc R . .
H84B H 0.5864 0.6852 0.9293 0.040 Uiso 1 1 calc R . .
O7 O 0.67091(14) 0.17950(13) 0.80913(10) 0.0286(5) Uani 1 1 d . . .
O8 O 0.82419(15) 0.14107(13) 0.76258(11) 0.0317(6) Uani 1 1 d . . .
O9 O 0.87470(17) 0.19126(15) 0.67320(12) 0.0401(6) Uani 1 1 d . . .
H9A H 0.8565 0.1661 0.6402 0.060 Uiso 1 1 calc R . .
O10 O 0.30650(14) 0.14164(14) 0.72319(10) 0.0314(5) Uani 1 1 d . . .
O11 O 0.17178(18) 0.07006(18) 0.63138(14) 0.0520(8) Uani 1 1 d . . .
O12 O 0.1450(3) -0.0757(3) 0.55312(19) 0.0973(15) Uani 1 1 d . . .
H12 H 0.1534 -0.1038 0.5231 0.146 Uiso 1 1 calc R . .
C85 C 0.5946(2) 0.13956(19) 0.79597(13) 0.0255(7) Uani 1 1 d . . .
C86 C 0.5784(2) 0.0687(2) 0.80057(15) 0.0294(8) Uani 1 1 d . . .
H86 H 0.6222 0.0428 0.8135 0.035 Uiso 1 1 calc R . .
C87 C 0.4969(2) 0.0346(2) 0.78606(14) 0.0286(8) Uani 1 1 d . . .
H87 H 0.4862 -0.0143 0.7899 0.034 Uiso 1 1 calc R . .
C88 C 0.4325(2) 0.06974(19) 0.76662(13) 0.0259(7) Uani 1 1 d . . .
H88 H 0.3779 0.0455 0.7574 0.031 Uiso 1 1 calc R . .
C89 C 0.4475(2) 0.14230(18) 0.76037(13) 0.0232(7) Uani 1 1 d . . .
C90 C 0.3828(2) 0.1810(2) 0.73879(14) 0.0271(7) Uani 1 1 d . . .
C91 C 0.3989(2) 0.2521(2) 0.73425(15) 0.0296(8) Uani 1 1 d . . .
H91 H 0.3554 0.2775 0.7203 0.035 Uiso 1 1 calc R . .
C92 C 0.4805(2) 0.2872(2) 0.75053(15) 0.0293(8) Uani 1 1 d . . .
H92 H 0.4911 0.3364 0.7474 0.035 Uiso 1 1 calc R . .
C93 C 0.5443(2) 0.25240(19) 0.77054(14) 0.0250(7) Uani 1 1 d . . .
H93 H 0.5987 0.2772 0.7810 0.030 Uiso 1 1 calc R . .
C94 C 0.5292(2) 0.17884(18) 0.77569(13) 0.0227(7) Uani 1 1 d . . .
C95 C 0.7406(2) 0.1469(2) 0.83231(15) 0.0314(8) Uani 1 1 d . . .
H95A H 0.7224 0.1180 0.8568 0.038 Uiso 1 1 calc R . .
H95B H 0.7827 0.1876 0.8556 0.038 Uiso 1 1 calc R . .
C96 C 0.7795(2) 0.0963(2) 0.78877(16) 0.0319(8) Uani 1 1 d . . .
H96A H 0.8176 0.0662 0.8063 0.038 Uiso 1 1 calc R . .
H96B H 0.7362 0.0616 0.7606 0.038 Uiso 1 1 calc R . .
C97 C 0.8670(3) 0.0965(2) 0.72300(19) 0.0405(9) Uani 1 1 d . . .
H97A H 0.8266 0.0643 0.6913 0.049 Uiso 1 1 calc R . .
H97B H 0.9010 0.0638 0.7406 0.049 Uiso 1 1 calc R . .
C98 C 0.9213(3) 0.1463(2) 0.7024(2) 0.0446(10) Uani 1 1 d . . .
H98A H 0.9605 0.1793 0.7344 0.054 Uiso 1 1 calc R . .
H98B H 0.9540 0.1152 0.6773 0.054 Uiso 1 1 calc R . .
C99 C 0.2411(2) 0.1791(2) 0.69935(18) 0.0384(9) Uani 1 1 d . . .
H99A H 0.2567 0.1943 0.6673 0.046 Uiso 1 1 calc R . .
H99B H 0.2318 0.2245 0.7275 0.046 Uiso 1 1 calc R . .
C100 C 0.1641(2) 0.1261(2) 0.68051(19) 0.0439(10) Uani 1 1 d . . .
H10A H 0.1554 0.1024 0.7102 0.053 Uiso 1 1 calc R . .
H10B H 0.1158 0.1536 0.6727 0.053 Uiso 1 1 calc R . .
C101 C 0.1011(5) 0.0440(6) 0.5946(3) 0.148(5) Uani 1 1 d . . .
H10C H 0.0750 0.0864 0.5844 0.178 Uiso 1 1 calc R . .
H10D H 0.0623 0.0195 0.6122 0.178 Uiso 1 1 calc R . .
C102 C 0.1161(6) -0.0101(5) 0.5437(3) 0.130(4) Uani 1 1 d . . .
H10E H 0.0639 -0.0232 0.5161 0.156 Uiso 1 1 calc R . .
H10F H 0.1570 0.0140 0.5274 0.156 Uiso 1 1 calc R . .
O13 O 0.5526(3) 0.1527(2) 0.49354(15) 0.0832(14) Uani 1 1 d . B .
O14 O 0.5730(11) 0.2498(7) 0.4274(4) 0.0840(11) Uani 0.611(6) 1 d PD B 1
O15 O 0.4573(6) 0.2197(4) 0.3169(3) 0.0840(11) Uani 0.611(6) 1 d PD B 1
H15A H 0.4211 0.2306 0.3368 0.126 Uiso 0.611(6) 1 calc PR B 1
O14B O 0.5639(17) 0.2520(12) 0.4166(6) 0.0840(11) Uani 0.389(6) 1 d PD B 2
O15B O 0.3995(7) 0.1514(5) 0.2809(4) 0.0840(11) Uani 0.389(6) 1 d PD B 2
H15B H 0.3684 0.1639 0.2557 0.126 Uiso 0.389(6) 1 calc PR B 2
C103 C 0.5039(4) -0.0361(3) 0.50418(18) 0.0603(15) Uani 1 1 d . . .
C104 C 0.5854(5) -0.0555(4) 0.5203(2) 0.0741(19) Uani 1 1 d . . .
H104 H 0.5928 -0.1036 0.5255 0.089 Uiso 1 1 calc R . .
C105 C 0.6530(5) -0.0050(5) 0.5281(2) 0.087(2) Uani 1 1 d . . .
H105 H 0.7065 -0.0186 0.5394 0.104 Uiso 1 1 calc R . .
C106 C 0.6451(4) 0.0659(4) 0.5200(2) 0.0717(16) Uani 1 1 d . . .
H106 H 0.6927 0.1001 0.5258 0.086 Uiso 1 1 calc R . .
C107 C 0.5682(5) 0.0859(3) 0.50359(19) 0.0695(17) Uani 1 1 d . . .
C108 C 0.6207(6) 0.2063(4) 0.4999(2) 0.100(3) Uani 1 1 d D . .
H10G H 0.6600 0.1809 0.4773 0.120 Uiso 1 1 calc R B 1
H10H H 0.6487 0.2188 0.5393 0.120 Uiso 1 1 calc R B 1
C109 C 0.6095(8) 0.2756(6) 0.4864(4) 0.0840(11) Uani 0.611(6) 1 d PD B 1
H10I H 0.6628 0.3063 0.4926 0.101 Uiso 0.611(6) 1 calc PR B 1
H10J H 0.5717 0.3048 0.5083 0.101 Uiso 0.611(6) 1 calc PR B 1
C110 C 0.5434(9) 0.3132(6) 0.4061(5) 0.0840(11) Uani 0.611(6) 1 d PD B 1
H11A H 0.5861 0.3565 0.4182 0.101 Uiso 0.611(6) 1 calc PR B 1
H11B H 0.4923 0.3290 0.4196 0.101 Uiso 0.611(6) 1 calc PR B 1
C111 C 0.5249(7) 0.2783(5) 0.3350(4) 0.0840(11) Uani 0.611(6) 1 d PD B 1
H11C H 0.5115 0.3190 0.3176 0.101 Uiso 0.611(6) 1 calc PR B 1
H11D H 0.5753 0.2581 0.3228 0.101 Uiso 0.611(6) 1 calc PR B 1
C09B C 0.5715(13) 0.2683(9) 0.4794(7) 0.0840(11) Uani 0.389(6) 1 d PD B 2
H09A H 0.5159 0.2679 0.4894 0.101 Uiso 0.389(6) 1 calc PR B 2
H09B H 0.6014 0.3185 0.4978 0.101 Uiso 0.389(6) 1 calc PR B 2
C10B C 0.5125(13) 0.2935(8) 0.3733(7) 0.0840(11) Uani 0.389(6) 1 d PD B 2
H10K H 0.5471 0.3361 0.3692 0.101 Uiso 0.389(6) 1 calc PR B 2
H10L H 0.4617 0.3116 0.3862 0.101 Uiso 0.389(6) 1 calc PR B 2
C11B C 0.4880(11) 0.2210(9) 0.3093(7) 0.0840(11) Uani 0.389(6) 1 d PD B 2
H11E H 0.5363 0.1915 0.3093 0.101 Uiso 0.389(6) 1 calc PR B 2
H11F H 0.4905 0.2472 0.2801 0.101 Uiso 0.389(6) 1 calc PR B 2
P1 P 0.64815(6) 0.13114(6) 0.02236(4) 0.0348(2) Uani 1 1 d . . .
F1 F 0.72519(15) 0.19075(14) 0.05393(11) 0.0516(6) Uani 1 1 d D . .
F2 F 0.57029(16) 0.07164(14) -0.00889(13) 0.0607(7) Uani 1 1 d D . .
F3 F 0.63252(17) 0.12111(18) 0.08093(11) 0.0655(8) Uani 1 1 d D . .
F4 F 0.58840(14) 0.19654(13) 0.02710(9) 0.0437(5) Uani 1 1 d D . .
F5 F 0.66279(16) 0.14128(14) -0.03605(10) 0.0490(6) Uani 1 1 d D . .
F6 F 0.70765(17) 0.06635(15) 0.01757(12) 0.0596(7) Uani 1 1 d D . .
P2 P 0.82493(7) 0.87985(6) 0.99976(4) 0.0389(2) Uani 1 1 d . . .
F7 F 0.8789(2) 0.94744(15) 1.04605(11) 0.0650(8) Uani 1 1 d . . .
F8 F 0.76962(15) 0.81100(12) 0.95296(9) 0.0402(5) Uani 1 1 d . . .
F9 F 0.74216(18) 0.91660(15) 1.01190(11) 0.0596(7) Uani 1 1 d . . .
F10 F 0.81592(15) 0.83678(13) 1.04642(9) 0.0441(5) Uani 1 1 d . . .
F11 F 0.90544(17) 0.83899(18) 0.98855(13) 0.0713(9) Uani 1 1 d . . .
F12 F 0.8307(3) 0.92187(15) 0.95323(11) 0.0859(12) Uani 1 1 d . . .
P3 P 0.87346(5) 0.35228(5) 0.98507(4) 0.0276(2) Uani 1 1 d . . .
F13 F 0.81664(15) 0.29289(13) 0.93287(10) 0.0490(6) Uani 1 1 d . . .
F14 F 0.92825(13) 0.41307(12) 1.03698(8) 0.0365(5) Uani 1 1 d . . .
F15 F 0.94254(19) 0.29782(19) 0.98491(12) 0.0810(11) Uani 1 1 d . . .
F16 F 0.8324(2) 0.31765(17) 1.02628(12) 0.0725(9) Uani 1 1 d . . .
F17 F 0.80180(17) 0.40711(15) 0.98471(13) 0.0727(9) Uani 1 1 d . . .
F18 F 0.9110(2) 0.3895(2) 0.94402(12) 0.0953(13) Uani 1 1 d . . .
P4 P 0.47804(7) 0.42511(6) 0.59876(4) 0.0386(2) Uani 1 1 d . . .
F19 F 0.45574(18) 0.33699(14) 0.58411(12) 0.0611(7) Uani 1 1 d . . .
F20 F 0.50322(19) 0.51260(14) 0.61415(11) 0.0608(7) Uani 1 1 d . . .
F21 F 0.57475(15) 0.41239(15) 0.61021(10) 0.0502(6) Uani 1 1 d . . .
F22 F 0.48126(17) 0.41823(15) 0.53514(10) 0.0562(7) Uani 1 1 d . . .
F23 F 0.38230(16) 0.43707(16) 0.58840(11) 0.0578(7) Uani 1 1 d . . .
F24 F 0.47683(16) 0.43160(16) 0.66311(10) 0.0538(6) Uani 1 1 d . . .
P5 P 0.89539(11) 0.89724(10) 0.59013(6) 0.0777(5) Uani 1 1 d . . .
F25 F 0.8677(4) 0.8175(4) 0.6036(2) 0.080(2) Uani 0.676(10) 1 d P C 1
F26 F 0.9184(8) 0.9680(6) 0.5783(6) 0.123(5) Uani 0.676(10) 1 d P C 1
F27 F 0.9878(5) 0.8709(3) 0.5948(4) 0.097(3) Uani 0.676(10) 1 d P C 1
F28 F 0.8785(8) 0.8514(5) 0.5284(3) 0.150(5) Uani 0.676(10) 1 d P C 1
F29 F 0.8015(6) 0.9125(9) 0.5849(7) 0.201(7) Uani 0.676(10) 1 d P C 1
F30 F 0.9143(9) 0.9332(5) 0.6527(3) 0.138(5) Uani 0.676(10) 1 d P C 1
F25A F 0.9060(18) 0.8218(13) 0.5897(15) 0.27(2) Uani 0.324(10) 1 d PD C 2
F26A F 0.8875(16) 0.9892(10) 0.5886(9) 0.125(10) Uani 0.324(10) 1 d PD C 2
F27A F 0.9533(7) 0.9000(12) 0.5457(7) 0.140(9) Uani 0.324(10) 1 d PD C 2
F28A F 0.8207(7) 0.8824(6) 0.5449(7) 0.074(4) Uani 0.324(10) 1 d PD C 2
F29A F 0.8505(16) 0.9114(12) 0.6381(7) 0.203(16) Uani 0.324(10) 1 d PD C 2
F30A F 0.9800(13) 0.9337(18) 0.6387(10) 0.25(2) Uani 0.324(10) 1 d PD C 2
P6 P 0.42672(16) 0.6724(2) 0.79633(8) 0.0426(6) Uani 0.684(6) 1 d P D 1
F31 F 0.5123(2) 0.7100(2) 0.7937(2) 0.0670(14) Uani 0.684(6) 1 d PU D 1
F32 F 0.3383(3) 0.6312(3) 0.7970(2) 0.0685(15) Uani 0.684(6) 1 d PU D 1
F33 F 0.4114(3) 0.7383(4) 0.8444(2) 0.107(3) Uani 0.684(6) 1 d PU D 1
F34 F 0.3789(8) 0.7025(6) 0.7531(5) 0.091(4) Uani 0.684(6) 1 d PU D 1
F35 F 0.4375(4) 0.5950(4) 0.7434(3) 0.0492(15) Uani 0.684(6) 1 d PU D 1
F36 F 0.4689(4) 0.6263(5) 0.8377(3) 0.078(2) Uani 0.684(6) 1 d PU D 1
P6A P 0.3991(4) 0.6330(4) 0.79091(19) 0.0402(14) Uani 0.316(6) 1 d P D 2
F31A F 0.3898(14) 0.7208(15) 0.7628(13) 0.106(8) Uani 0.316(6) 1 d PU D 2
F32A F 0.4037(8) 0.5589(7) 0.8117(5) 0.091(4) Uani 0.316(6) 1 d PU D 2
F33A F 0.3623(6) 0.6779(6) 0.8422(4) 0.060(3) Uani 0.316(6) 1 d PU D 2
F34A F 0.3082(7) 0.6036(8) 0.7545(6) 0.096(4) Uani 0.316(6) 1 d PU D 2
F35A F 0.4401(18) 0.6092(18) 0.7452(13) 0.161(12) Uani 0.316(6) 1 d PU D 2
F36A F 0.4895(8) 0.6632(9) 0.8257(7) 0.090(6) Uani 0.316(6) 1 d PU D 2
P7 P 0.8686(4) 0.36762(18) 0.56897(15) 0.0745(13) Uani 0.611(7) 1 d P E 1
F37 F 0.8160(7) 0.2959(4) 0.5245(4) 0.097(3) Uani 0.611(7) 1 d PU E 1
F38 F 0.9268(4) 0.4371(3) 0.6136(2) 0.084(2) Uani 0.611(7) 1 d PU E 1
F39 F 0.8463(6) 0.4167(4) 0.5292(4) 0.0648(19) Uani 0.611(7) 1 d PU E 1
F40 F 0.9468(6) 0.3435(4) 0.5416(3) 0.092(3) Uani 0.611(7) 1 d PU E 1
F41 F 0.8934(10) 0.3160(4) 0.6106(3) 0.140(5) Uani 0.611(7) 1 d PU E 1
F42 F 0.7910(9) 0.3886(6) 0.5978(5) 0.133(6) Uani 0.611(7) 1 d PU E 1
P7A P 0.8265(6) 0.3291(9) 0.5558(4) 0.099(3) Uani 0.389(7) 1 d P E 2
F37A F 0.7909(8) 0.2577(6) 0.5693(4) 0.109(4) Uani 0.389(7) 1 d PU E 2
F38A F 0.8554(16) 0.4070(17) 0.5440(9) 0.162(11) Uani 0.389(7) 1 d PU E 2
F39A F 0.7686(8) 0.3093(12) 0.4963(5) 0.148(7) Uani 0.389(7) 1 d PU E 2
F40A F 0.8969(11) 0.2948(17) 0.5300(6) 0.177(10) Uani 0.389(7) 1 d PU E 2
F41A F 0.8768(8) 0.3571(12) 0.6171(5) 0.120(6) Uani 0.389(7) 1 d PU E 2
F42A F 0.7606(10) 0.3763(9) 0.5841(6) 0.093(6) Uani 0.389(7) 1 d PU E 2
P8 P 0.8246(4) 0.6604(4) 0.1770(2) 0.0494(14) Uani 0.560(7) 1 d P F 1
F43 F 0.8311(3) 0.7493(3) 0.1878(3) 0.0590(17) Uani 0.560(7) 1 d PU F 1
F44 F 0.8162(16) 0.5705(15) 0.1637(15) 0.063(7) Uani 0.560(7) 1 d PU F 1
F45 F 0.7321(8) 0.6677(10) 0.1918(6) 0.052(2) Uani 0.560(7) 1 d PU F 1
F46 F 0.8589(3) 0.6700(3) 0.2410(2) 0.0614(17) Uani 0.560(7) 1 d PU F 1
F47 F 0.9176(4) 0.6610(4) 0.1659(4) 0.083(3) Uani 0.560(7) 1 d PU F 1
F48 F 0.7910(7) 0.6534(6) 0.1129(3) 0.091(3) Uani 0.560(7) 1 d PU F 1
P8A P 0.8211(4) 0.6459(4) 0.1555(3) 0.0364(14) Uani 0.440(7) 1 d P F 2
F44A F 0.8196(16) 0.5681(18) 0.1703(18) 0.045(4) Uani 0.440(7) 1 d PU F 2
F48A F 0.7556(11) 0.6647(15) 0.1906(10) 0.073(5) Uani 0.440(7) 1 d PU F 2
F45A F 0.8975(5) 0.6754(4) 0.2038(5) 0.080(3) Uani 0.440(7) 1 d PU F 2
F47A F 0.7449(5) 0.6152(5) 0.1059(3) 0.061(2) Uani 0.440(7) 1 d PU F 2
F43A F 0.8224(4) 0.7244(5) 0.1412(6) 0.083(3) Uani 0.440(7) 1 d PU F 2
F46A F 0.8825(4) 0.6193(5) 0.1137(4) 0.071(3) Uani 0.440(7) 1 d PU F 2
N9 N 0.6920(3) 0.6366(3) 0.60260(16) 0.0540(10) Uani 1 1 d . . .
C112 C 0.6801(3) 0.5798(3) 0.57048(18) 0.0407(9) Uani 1 1 d . . .
C113 C 0.6664(3) 0.5069(3) 0.53030(19) 0.0515(11) Uani 1 1 d . . .
H11J H 0.7117 0.5002 0.5092 0.077 Uiso 1 1 calc R . .
H11K H 0.6139 0.5031 0.5046 0.077 Uiso 1 1 calc R . .
H11L H 0.6641 0.4679 0.5499 0.077 Uiso 1 1 calc R . .
N10 N 0.6040(2) 0.5021(2) 0.02066(14) 0.0417(8) Uani 1 1 d . . .
C114 C 0.6301(2) 0.4642(2) 0.04643(17) 0.0391(9) Uani 1 1 d . . .
C115 C 0.6626(3) 0.4158(3) 0.0794(2) 0.0600(13) Uani 1 1 d . . .
H11M H 0.6975 0.3819 0.0590 0.090 Uiso 1 1 calc R . .
H11N H 0.6167 0.3864 0.0868 0.090 Uiso 1 1 calc R . .
H11O H 0.6954 0.4462 0.1148 0.090 Uiso 1 1 calc R . .
N11 N 0.3927(3) 0.4526(3) 0.8079(2) 0.0795(15) Uani 1 1 d . G 1
C116 C 0.3424(4) 0.4520(4) 0.7689(4) 0.091(2) Uani 1 1 d . G 1
C117 C 0.2812(5) 0.4428(6) 0.7144(5) 0.148(4) Uani 1 1 d . G 1
H11P H 0.3075 0.4204 0.6827 0.221 Uiso 1 1 calc R G 1
H11Q H 0.2649 0.4918 0.7119 0.221 Uiso 1 1 calc R G 1
H11R H 0.2322 0.4102 0.7137 0.221 Uiso 1 1 calc R G 1
N12 N 0.3163(3) 0.1992(3) 0.57552(19) 0.0593(11) Uani 1 1 d . . .
C118 C 0.3010(4) 0.2327(3) 0.5460(3) 0.083(2) Uani 1 1 d . . .
C119 C 0.2893(8) 0.2735(6) 0.5036(5) 0.241(10) Uani 1 1 d . . .
H11G H 0.2905 0.2394 0.4670 0.362 Uiso 1 1 calc R . .
H11H H 0.3338 0.3141 0.5124 0.362 Uiso 1 1 calc R . .
H11I H 0.2359 0.2944 0.5031 0.362 Uiso 1 1 calc R . .
N13 N 0.9007(3) 0.0535(2) 0.89826(15) 0.0493(9) Uani 1 1 d . . .
C120 C 0.8986(3) 0.0781(2) 0.94388(17) 0.0387(9) Uani 1 1 d . . .
C121 C 0.8968(3) 0.1102(3) 1.00280(18) 0.0516(11) Uani 1 1 d . . .
H12C H 0.8739 0.1586 1.0079 0.077 Uiso 1 1 calc R . .
H12D H 0.9531 0.1173 1.0243 0.077 Uiso 1 1 calc R . .
H12E H 0.8622 0.0763 1.0157 0.077 Uiso 1 1 calc R . .
N14 N 0.5856(7) 0.8765(7) 0.8180(6) 0.244(8) Uani 1 1 d . . .
C122 C 0.5786(6) 0.8770(6) 0.8613(6) 0.147(5) Uani 1 1 d . . .
C123 C 0.5706(4) 0.8758(4) 0.9169(3) 0.091(2) Uani 1 1 d . . .
H12F H 0.5250 0.8387 0.9152 0.136 Uiso 1 1 calc R . .
H12G H 0.5591 0.9253 0.9378 0.136 Uiso 1 1 calc R . .
H12H H 0.6221 0.8624 0.9357 0.136 Uiso 1 1 calc R . .
N15 N 1.0645(2) 0.0930(2) 0.81240(16) 0.0476(9) Uani 1 1 d . . .
C124 C 1.0430(2) 0.1410(2) 0.84359(18) 0.0368(9) Uani 1 1 d . . .
C125 C 1.0149(3) 0.2023(2) 0.88292(19) 0.0440(10) Uani 1 1 d . . .
H12I H 0.9544 0.1997 0.8747 0.066 Uiso 1 1 calc R . .
H12J H 1.0384 0.2501 0.8796 0.066 Uiso 1 1 calc R . .
H12K H 1.0329 0.1986 0.9209 0.066 Uiso 1 1 calc R . .

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
N1 0.0177(13) 0.0203(14) 0.0277(15) 0.0075(11) 0.0056(11) 0.0045(11)
N2 0.0183(13) 0.0236(15) 0.0345(16) 0.0108(12) 0.0067(12) 0.0044(11)
N3 0.0229(14) 0.0231(15) 0.0350(16) 0.0134(13) 0.0089(12) 0.0049(11)
N4 0.0185(13) 0.0233(14) 0.0236(14) 0.0075(11) 0.0072(11) 0.0068(11)
N5 0.0210(13) 0.0223(14) 0.0202(13) 0.0051(11) 0.0068(11) 0.0014(11)
N6 0.0257(14) 0.0262(15) 0.0226(14) 0.0078(12) 0.0105(11) -0.0005(12)
N7 0.0380(17) 0.0251(15) 0.0220(14) 0.0032(12) 0.0111(12) -0.0025(13)
N8 0.0274(15) 0.0205(14) 0.0219(14) 0.0033(11) 0.0098(11) 0.0030(11)
C1 0.0225(16) 0.0209(17) 0.0312(18) 0.0097(14) 0.0076(14) 0.0006(13)
C2 0.0256(17) 0.0245(17) 0.0272(18) 0.0027(14) 0.0067(14) 0.0030(14)
C3 0.0229(16) 0.0285(18) 0.0258(17) 0.0091(14) 0.0083(13) 0.0034(14)
C4 0.0183(15) 0.0223(17) 0.0275(17) 0.0083(14) 0.0047(13) 0.0072(13)
C5 0.0190(16) 0.0263(17) 0.0240(17) 0.0076(14) 0.0011(13) 0.0043(13)
C6 0.0246(17) 0.0262(18) 0.0233(17) 0.0088(14) 0.0056(13) 0.0056(14)
C7 0.0170(15) 0.0233(17) 0.0298(18) 0.0096(14) 0.0066(13) 0.0082(13)
C8 0.0226(16) 0.0261(18) 0.0268(17) 0.0067(14) 0.0062(13) 0.0047(14)
C9 0.0261(17) 0.0286(19) 0.0325(19) 0.0133(15) 0.0108(15) 0.0064(14)
C10 0.0203(16) 0.0284(18) 0.0306(18) 0.0092(15) -0.0002(14) 0.0045(14)
C11 0.0214(16) 0.0258(18) 0.0280(17) 0.0104(14) 0.0034(13) 0.0045(13)
C12 0.0211(16) 0.0256(18) 0.041(2) 0.0142(16) 0.0076(15) -0.0005(14)
C13 0.0229(16) 0.0208(17) 0.0348(19) 0.0124(14) 0.0096(14) -0.0017(13)
C14 0.0261(17) 0.0221(17) 0.0296(18) 0.0083(14) 0.0103(14) -0.0017(13)
C15 0.0265(17) 0.0259(18) 0.0290(18) 0.0127(15) 0.0068(14) -0.0005(14)
C16 0.0261(17) 0.0178(16) 0.0358(19) 0.0120(14) 0.0104(14) -0.0006(13)
C17 0.0309(18) 0.0199(17) 0.0304(18) 0.0075(14) 0.0139(15) -0.0016(14)
C18 0.0263(17) 0.0231(17) 0.0286(18) 0.0105(14) 0.0059(14) -0.0039(14)
C19 0.0289(18) 0.0212(17) 0.043(2) 0.0159(16) 0.0125(16) 0.0036(14)
C20 0.0320(18) 0.0239(18) 0.0333(19) 0.0073(15) 0.0118(15) 0.0069(14)
C21 0.0316(18) 0.0250(18) 0.0316(19) 0.0093(15) 0.0151(15) 0.0062(14)
C22 0.0217(16) 0.0225(17) 0.0324(18) 0.0125(14) 0.0079(14) 0.0077(13)
C23 0.0261(17) 0.0294(18) 0.0282(18) 0.0124(15) 0.0050(14) 0.0058(14)
C24 0.0282(18) 0.034(2) 0.0322(19) 0.0191(16) 0.0109(15) 0.0090(15)
C25 0.0210(16) 0.0221(17) 0.0290(17) 0.0095(14) 0.0084(13) 0.0060(13)
C26 0.0213(16) 0.0249(17) 0.0253(17) 0.0069(14) 0.0058(13) 0.0045(13)
C27 0.0213(16) 0.0243(17) 0.0220(16) 0.0079(13) 0.0065(13) 0.0069(13)
C28 0.0237(16) 0.0273(18) 0.0227(16) 0.0073(14) 0.0055(13) 0.0089(14)
C29 0.0260(17) 0.0270(18) 0.0264(17) 0.0111(14) 0.0096(14) 0.0063(14)
C30 0.0172(15) 0.0229(17) 0.0261(17) 0.0070(13) 0.0066(13) 0.0012(13)
C31 0.0183(15) 0.0189(16) 0.0248(16) 0.0072(13) 0.0051(13) -0.0022(12)
C32 0.0182(15) 0.0198(16) 0.0263(17) 0.0087(13) 0.0042(13) -0.0006(12)
C33 0.0226(16) 0.0217(17) 0.0257(17) 0.0088(14) 0.0086(13) -0.0014(13)
C34 0.0209(16) 0.0162(15) 0.0284(17) 0.0077(13) 0.0055(13) -0.0036(12)
C35 0.0192(15) 0.0204(16) 0.0271(17) 0.0098(14) 0.0031(13) -0.0014(13)
C36 0.0190(15) 0.0173(15) 0.0245(16) 0.0049(13) 0.0067(13) -0.0039(12)
C37 0.0224(16) 0.0220(17) 0.0239(17) 0.0081(13) 0.0043(13) -0.0018(13)
C38 0.0185(15) 0.0271(18) 0.0240(16) 0.0094(14) 0.0042(13) 0.0027(13)
C39 0.0243(17) 0.0250(17) 0.0233(16) 0.0099(14) 0.0061(13) 0.0038(13)
C40 0.0246(16) 0.0254(17) 0.0156(15) 0.0052(13) 0.0065(12) 0.0017(13)
C41 0.0181(15) 0.0289(18) 0.0262(17) 0.0087(14) 0.0063(13) 0.0034(13)
C42 0.0230(16) 0.0221(17) 0.0277(17) 0.0078(14) 0.0104(13) 0.0052(13)
C43 0.0232(16) 0.0229(17) 0.0178(15) 0.0038(13) 0.0093(13) 0.0030(13)
C44 0.0253(17) 0.0307(19) 0.0278(18) 0.0130(15) 0.0027(14) 0.0004(14)
C45 0.0334(19) 0.0271(18) 0.0253(17) 0.0123(15) 0.0068(15) 0.0016(15)
C46 0.0204(16) 0.0251(17) 0.0280(17) 0.0082(14) 0.0068(13) 0.0036(13)
C47 0.0241(17) 0.0231(17) 0.0270(17) 0.0081(14) 0.0094(14) 0.0051(13)
C48 0.0288(18) 0.0252(18) 0.0285(18) 0.0092(14) 0.0108(14) -0.0044(14)
C49 0.0269(17) 0.0224(17) 0.0301(18) 0.0106(14) 0.0106(14) -0.0060(14)
C50 0.0283(18) 0.0241(18) 0.0333(19) 0.0089(15) 0.0103(15) -0.0016(14)
C51 0.0311(18) 0.0281(18) 0.0281(18) 0.0106(15) 0.0058(15) -0.0060(15)
C52 0.0343(19) 0.0224(17) 0.0296(18) 0.0063(14) 0.0113(15) -0.0053(14)
C53 0.0290(18) 0.0217(17) 0.0348(19) 0.0093(15) 0.0105(15) -0.0016(14)
C54 0.0306(18) 0.0245(17) 0.0300(18) 0.0128(15) 0.0082(14) -0.0011(14)
C55 0.037(2) 0.0279(19) 0.0306(19) 0.0061(15) 0.0107(16) -0.0056(15)
C56 0.0345(19) 0.036(2) 0.0223(17) 0.0069(15) 0.0076(15) 0.0006(16)
C57 0.0309(18) 0.0284(18) 0.0232(17) 0.0086(14) 0.0054(14) -0.0029(15)
C58 0.0320(18) 0.0276(18) 0.0161(16) 0.0025(13) 0.0087(13) 0.0005(14)
C59 0.0349(19) 0.0273(18) 0.0274(18) 0.0063(15) 0.0109(15) 0.0038(15)
C60 0.037(2) 0.0266(18) 0.0259(18) 0.0050(14) 0.0107(15) 0.0037(15)
C61 0.0310(18) 0.0263(18) 0.0160(15) 0.0044(13) 0.0090(13) 0.0022(14)
C62 0.0275(17) 0.0285(18) 0.0229(17) 0.0073(14) 0.0035(14) 0.0035(14)
C63 0.0288(18) 0.0252(17) 0.0204(16) 0.0067(14) 0.0057(14) 0.0049(14)
C64 0.0261(17) 0.0257(18) 0.0259(17) 0.0073(14) 0.0067(14) 0.0057(14)
C65 0.0324(18) 0.0229(17) 0.0252(17) 0.0067(14) 0.0079(14) 0.0030(14)
C66 0.0240(16) 0.0246(17) 0.0273(17) 0.0080(14) 0.0098(14) 0.0008(13)
O1 0.0319(13) 0.0331(13) 0.0265(12) 0.0129(10) 0.0090(10) -0.0014(10)
O2 0.0514(19) 0.072(2) 0.0435(17) -0.0011(16) 0.0255(15) -0.0188(16)
O3 0.062(2) 0.063(2) 0.076(2) -0.0005(19) 0.0391(19) -0.0028(17)
O4 0.0257(12) 0.0243(12) 0.0266(12) 0.0090(10) 0.0093(9) 0.0003(9)
O5 0.0268(12) 0.0336(13) 0.0255(12) 0.0050(10) 0.0081(10) 0.0022(10)
O6 0.0311(13) 0.0354(14) 0.0406(15) 0.0100(12) 0.0091(11) 0.0053(11)
C67 0.0205(16) 0.0304(19) 0.0321(18) 0.0142(15) 0.0080(14) 0.0037(14)
C68 0.0281(18) 0.037(2) 0.0278(18) 0.0114(16) 0.0075(15) 0.0021(15)
C69 0.0230(17) 0.0297(19) 0.0329(19) 0.0083(15) 0.0061(14) 0.0021(14)
C70 0.0183(15) 0.0268(18) 0.0316(18) 0.0116(15) 0.0084(13) 0.0059(13)
C71 0.0201(16) 0.0209(16) 0.0314(18) 0.0116(14) 0.0083(13) 0.0076(13)
C72 0.0219(16) 0.0232(17) 0.0296(18) 0.0113(14) 0.0102(14) 0.0053(13)
C73 0.0234(16) 0.0248(17) 0.0264(17) 0.0070(14) 0.0062(13) 0.0030(14)
C74 0.0223(16) 0.0260(18) 0.0336(19) 0.0103(15) 0.0073(14) 0.0020(14)
C75 0.0218(16) 0.0223(17) 0.0343(19) 0.0122(14) 0.0096(14) 0.0049(13)
C76 0.0188(15) 0.0226(17) 0.0275(17) 0.0094(14) 0.0071(13) 0.0057(13)
C77 0.039(2) 0.051(2) 0.0272(19) 0.0150(18) 0.0073(16) -0.0057(18)
C78 0.063(3) 0.061(3) 0.031(2) 0.014(2) 0.016(2) -0.017(2)
C79 0.079(3) 0.150(7) 0.053(3) -0.043(3) 0.050(3) -0.074(4)
C80 0.079(3) 0.150(7) 0.053(3) -0.043(3) 0.050(3) -0.074(4)
C79A 0.079(3) 0.150(7) 0.053(3) -0.043(3) 0.050(3) -0.074(4)
C80A 0.079(3) 0.150(7) 0.053(3) -0.043(3) 0.050(3) -0.074(4)
C81 0.0257(17) 0.0325(19) 0.0285(18) 0.0154(15) 0.0053(14) 0.0018(14)
C82 0.0287(18) 0.035(2) 0.0226(17) 0.0095(15) 0.0053(14) -0.0018(15)
C83 0.038(2) 0.0308(19) 0.0262(18) 0.0058(15) 0.0144(15) 0.0024(15)
C84 0.036(2) 0.033(2) 0.035(2) 0.0105(16) 0.0155(16) 0.0112(16)
O7 0.0259(12) 0.0247(12) 0.0342(13) 0.0075(10) 0.0045(10) -0.0009(10)
O8 0.0338(13) 0.0226(12) 0.0427(15) 0.0125(11) 0.0116(11) 0.0059(10)
O9 0.0438(16) 0.0383(15) 0.0459(16) 0.0151(13) 0.0212(13) 0.0152(13)
O10 0.0258(12) 0.0335(14) 0.0375(14) 0.0133(11) 0.0077(10) 0.0006(10)
O11 0.0371(16) 0.0516(18) 0.060(2) 0.0156(16) -0.0100(14) -0.0020(13)
O12 0.100(3) 0.093(3) 0.074(3) -0.012(3) 0.011(3) -0.020(3)
C85 0.0289(18) 0.0265(18) 0.0199(16) 0.0029(14) 0.0075(14) -0.0008(14)
C86 0.0325(19) 0.0267(18) 0.0304(18) 0.0088(15) 0.0075(15) 0.0038(15)
C87 0.0364(19) 0.0262(18) 0.0256(17) 0.0098(14) 0.0089(15) -0.0002(15)
C88 0.0297(18) 0.0264(18) 0.0210(16) 0.0037(14) 0.0091(14) -0.0035(14)
C89 0.0279(17) 0.0238(17) 0.0185(16) 0.0034(13) 0.0102(13) 0.0010(14)
C90 0.0273(18) 0.0296(19) 0.0240(17) 0.0045(14) 0.0094(14) -0.0009(14)
C91 0.0291(18) 0.0300(19) 0.0332(19) 0.0124(15) 0.0088(15) 0.0059(15)
C92 0.0338(19) 0.0237(18) 0.0332(19) 0.0089(15) 0.0120(15) 0.0023(15)
C93 0.0274(17) 0.0250(17) 0.0231(17) 0.0050(14) 0.0095(14) -0.0012(14)
C94 0.0272(17) 0.0226(17) 0.0186(16) 0.0032(13) 0.0094(13) 0.0010(13)
C95 0.0286(18) 0.0303(19) 0.0323(19) 0.0083(16) -0.0011(15) -0.0017(15)
C96 0.0326(19) 0.0281(19) 0.037(2) 0.0143(16) 0.0027(16) 0.0028(15)
C97 0.040(2) 0.030(2) 0.058(3) 0.0178(19) 0.0175(19) 0.0159(17)
C98 0.037(2) 0.039(2) 0.066(3) 0.020(2) 0.021(2) 0.0177(18)
C99 0.030(2) 0.038(2) 0.047(2) 0.0155(18) 0.0033(17) 0.0024(16)
C100 0.033(2) 0.044(2) 0.053(3) 0.014(2) 0.0046(18) 0.0021(18)
C101 0.086(5) 0.189(10) 0.101(6) -0.052(6) -0.048(5) 0.061(6)
C102 0.147(8) 0.132(7) 0.073(5) -0.001(5) -0.055(5) 0.057(6)
O13 0.158(4) 0.057(2) 0.051(2) 0.0172(18) 0.055(3) 0.034(3)
O14 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
O15 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
O14B 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
O15B 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C103 0.112(4) 0.058(3) 0.024(2) 0.015(2) 0.033(2) 0.038(3)
C104 0.125(5) 0.083(4) 0.040(3) 0.034(3) 0.042(3) 0.061(4)
C105 0.107(5) 0.134(6) 0.040(3) 0.040(4) 0.034(3) 0.050(5)
C106 0.103(5) 0.090(4) 0.031(2) 0.020(3) 0.024(3) 0.025(4)
C107 0.128(5) 0.063(3) 0.029(2) 0.013(2) 0.042(3) 0.031(4)
C108 0.183(8) 0.078(4) 0.037(3) -0.001(3) 0.044(4) 0.004(5)
C109 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C110 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C111 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C09B 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C10B 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
C11B 0.144(3) 0.0603(15) 0.072(2) 0.0283(17) 0.062(3) 0.0457(18)
P1 0.0358(5) 0.0361(5) 0.0338(5) 0.0170(4) -0.0023(4) 0.0039(4)
F1 0.0424(13) 0.0535(15) 0.0520(15) 0.0150(12) -0.0093(11) -0.0047(11)
F2 0.0514(15) 0.0449(15) 0.0795(19) 0.0234(14) -0.0132(13) -0.0064(12)
F3 0.0612(17) 0.099(2) 0.0529(16) 0.0501(16) 0.0088(13) 0.0116(15)
F4 0.0473(13) 0.0460(13) 0.0355(12) 0.0083(10) 0.0031(10) 0.0134(11)
F5 0.0607(15) 0.0561(15) 0.0357(12) 0.0176(11) 0.0113(11) 0.0207(12)
F6 0.0565(16) 0.0511(15) 0.0770(19) 0.0299(14) 0.0032(14) 0.0212(13)
P2 0.0549(6) 0.0286(5) 0.0338(5) 0.0044(4) 0.0189(5) -0.0007(4)
F7 0.091(2) 0.0471(15) 0.0475(15) -0.0053(12) 0.0261(14) -0.0239(14)
F8 0.0566(14) 0.0328(12) 0.0318(11) 0.0089(9) 0.0115(10) 0.0002(10)
F9 0.0802(19) 0.0578(16) 0.0444(14) 0.0111(12) 0.0171(13) 0.0339(14)
F10 0.0538(14) 0.0419(13) 0.0377(12) 0.0143(10) 0.0066(10) 0.0034(11)
F11 0.0497(15) 0.075(2) 0.075(2) -0.0127(16) 0.0300(14) -0.0043(14)
F12 0.181(4) 0.0383(15) 0.0394(15) 0.0063(12) 0.0426(19) -0.0274(18)
P3 0.0269(4) 0.0317(5) 0.0239(4) 0.0086(4) 0.0015(3) 0.0035(4)
F13 0.0533(14) 0.0407(13) 0.0398(13) -0.0019(11) -0.0096(11) 0.0079(11)
F14 0.0328(11) 0.0434(13) 0.0300(11) 0.0092(9) 0.0001(9) -0.0043(9)
F15 0.0698(19) 0.092(2) 0.0522(17) -0.0201(15) -0.0202(14) 0.0532(17)
F16 0.097(2) 0.0666(19) 0.0510(16) 0.0135(14) 0.0219(15) -0.0357(17)
F17 0.0528(16) 0.0511(16) 0.086(2) -0.0110(15) -0.0267(15) 0.0221(13)
F18 0.116(3) 0.132(3) 0.0379(15) 0.0381(18) 0.0092(16) -0.048(2)
P4 0.0472(6) 0.0329(5) 0.0310(5) 0.0073(4) -0.0057(4) 0.0089(4)
F19 0.0689(18) 0.0372(14) 0.0664(18) 0.0119(12) -0.0142(14) 0.0012(12)
F20 0.086(2) 0.0335(13) 0.0531(16) 0.0080(11) -0.0104(14) 0.0042(13)
F21 0.0475(14) 0.0630(16) 0.0459(14) 0.0276(12) 0.0018(11) 0.0116(12)
F22 0.0713(17) 0.0603(16) 0.0333(13) 0.0102(12) -0.0020(12) 0.0211(14)
F23 0.0527(15) 0.0675(18) 0.0471(15) 0.0116(13) -0.0069(12) 0.0204(13)
F24 0.0517(14) 0.0720(18) 0.0350(13) 0.0160(12) -0.0017(11) 0.0053(13)
P5 0.0972(12) 0.0924(12) 0.0463(8) 0.0325(8) -0.0045(7) 0.0197(9)
F25 0.085(4) 0.102(5) 0.066(3) 0.048(3) 0.013(3) -0.001(3)
F26 0.138(8) 0.071(6) 0.164(10) 0.072(7) -0.030(6) 0.000(5)
F27 0.103(5) 0.066(4) 0.149(7) 0.049(4) 0.064(5) 0.017(3)
F28 0.239(13) 0.133(7) 0.060(4) 0.036(4) -0.017(6) -0.063(8)
F29 0.112(7) 0.276(15) 0.287(18) 0.188(13) 0.039(9) 0.101(9)
F30 0.259(13) 0.091(5) 0.043(3) -0.004(3) -0.014(6) 0.071(7)
F25A 0.18(3) 0.15(2) 0.49(6) 0.18(3) -0.05(3) 0.03(2)
F26A 0.20(2) 0.063(10) 0.082(10) 0.012(8) -0.058(13) 0.016(11)
F27A 0.055(7) 0.192(19) 0.126(13) -0.044(13) 0.023(7) 0.011(9)
F28A 0.050(7) 0.059(7) 0.107(11) 0.035(7) -0.025(6) -0.002(5)
F29A 0.33(3) 0.21(2) 0.060(10) 0.057(12) 0.009(14) -0.15(2)
F30A 0.125(17) 0.45(5) 0.22(3) 0.27(4) -0.093(18) -0.07(2)
P6 0.0340(12) 0.0521(16) 0.0450(10) 0.0128(10) 0.0124(8) 0.0206(11)
F31 0.044(2) 0.052(3) 0.102(4) 0.010(2) 0.020(2) 0.0152(19)
F32 0.032(3) 0.110(4) 0.070(4) 0.027(3) 0.017(2) 0.029(2)
F33 0.061(3) 0.125(5) 0.093(4) -0.048(4) 0.008(3) 0.040(3)
F34 0.088(8) 0.086(5) 0.104(5) 0.012(4) 0.039(5) 0.053(5)
F35 0.031(3) 0.070(3) 0.055(4) 0.022(3) 0.017(2) 0.032(2)
F36 0.051(4) 0.123(6) 0.078(3) 0.047(4) 0.023(3) 0.046(4)
P6A 0.035(3) 0.053(3) 0.043(2) 0.022(2) 0.0166(19) 0.024(2)
F31A 0.033(6) 0.142(16) 0.20(2) 0.131(16) 0.056(11) 0.019(9)
F32A 0.102(9) 0.094(8) 0.098(8) 0.040(7) 0.044(7) 0.063(7)
F33A 0.058(6) 0.088(7) 0.049(6) 0.026(5) 0.026(5) 0.054(6)
F34A 0.049(6) 0.141(11) 0.091(9) 0.013(8) 0.015(6) 0.052(7)
F35A 0.116(16) 0.18(2) 0.113(17) -0.068(14) 0.010(13) -0.021(14)
F36A 0.035(7) 0.101(12) 0.108(12) -0.007(9) -0.010(7) 0.039(7)
P7 0.152(4) 0.0438(16) 0.0402(18) 0.0119(13) 0.049(2) 0.0267(18)
F37 0.156(9) 0.073(4) 0.068(6) 0.010(4) 0.060(6) -0.009(5)
F38 0.123(5) 0.078(4) 0.054(3) 0.007(3) 0.031(3) 0.042(4)
F39 0.059(3) 0.080(4) 0.078(5) 0.046(4) 0.031(4) 0.021(3)
F40 0.115(6) 0.110(5) 0.041(3) -0.005(3) 0.009(4) 0.068(4)
F41 0.324(16) 0.062(4) 0.046(4) 0.022(3) 0.045(6) 0.065(6)
F42 0.216(13) 0.086(6) 0.093(7) -0.014(5) 0.102(8) -0.055(7)
P7A 0.115(6) 0.163(10) 0.055(5) 0.061(6) 0.049(5) 0.074(6)
F37A 0.172(11) 0.110(8) 0.052(5) 0.022(5) 0.024(6) 0.071(8)
F38A 0.115(13) 0.31(3) 0.116(12) 0.155(15) 0.034(9) -0.006(13)
F39A 0.077(7) 0.32(2) 0.072(8) 0.087(11) 0.025(6) 0.032(10)
F40A 0.116(12) 0.37(3) 0.055(8) 0.049(12) 0.036(8) 0.107(15)
F41A 0.092(7) 0.24(2) 0.040(6) 0.052(10) 0.001(5) 0.041(11)
F42A 0.139(11) 0.128(12) 0.078(8) 0.088(10) 0.077(8) 0.104(11)
P8 0.048(2) 0.066(3) 0.058(3) 0.042(2) 0.026(2) 0.0380(19)
F43 0.046(3) 0.060(3) 0.096(5) 0.050(3) 0.030(3) 0.028(2)
F44 0.064(9) 0.054(9) 0.075(10) 0.020(7) 0.011(6) 0.029(6)
F45 0.040(6) 0.068(5) 0.065(4) 0.029(4) 0.030(4) 0.043(5)
F46 0.056(3) 0.074(4) 0.062(3) 0.032(3) 0.005(3) 0.025(3)
F47 0.066(4) 0.096(5) 0.138(8) 0.086(6) 0.063(5) 0.059(4)
F48 0.122(7) 0.126(8) 0.052(4) 0.048(5) 0.034(4) 0.076(6)
P8A 0.0242(17) 0.037(2) 0.059(4) 0.027(3) 0.012(3) 0.0113(13)
F44A 0.029(7) 0.044(8) 0.072(10) 0.036(7) 0.005(5) 0.012(5)
F48A 0.065(12) 0.070(6) 0.119(8) 0.044(5) 0.072(8) 0.064(8)
F45A 0.058(6) 0.057(4) 0.105(8) 0.011(5) -0.028(6) 0.006(4)
F47A 0.047(4) 0.073(5) 0.064(5) 0.027(4) -0.005(4) 0.015(4)
F43A 0.036(3) 0.064(5) 0.182(11) 0.085(7) 0.029(5) 0.021(3)
F46A 0.050(4) 0.110(6) 0.083(6) 0.059(5) 0.034(4) 0.038(4)
N9 0.059(2) 0.062(3) 0.040(2) 0.016(2) 0.0065(18) -0.002(2)
C112 0.039(2) 0.053(3) 0.034(2) 0.020(2) 0.0043(17) 0.0027(19)
C113 0.062(3) 0.049(3) 0.047(3) 0.017(2) 0.009(2) 0.014(2)
N10 0.046(2) 0.046(2) 0.0388(19) 0.0146(17) 0.0157(16) 0.0106(16)
C114 0.036(2) 0.049(2) 0.034(2) 0.0106(19) 0.0103(17) 0.0070(18)
C115 0.050(3) 0.083(4) 0.059(3) 0.037(3) 0.010(2) 0.026(3)
N11 0.052(3) 0.097(4) 0.099(4) 0.049(3) 0.005(3) 0.005(3)
C116 0.072(4) 0.089(5) 0.123(6) 0.044(4) 0.023(4) 0.014(4)
C117 0.071(5) 0.173(9) 0.222(12) 0.127(9) -0.025(6) 0.005(5)
N12 0.052(2) 0.071(3) 0.068(3) 0.043(2) 0.010(2) 0.008(2)
C118 0.093(4) 0.063(4) 0.081(4) 0.037(3) -0.036(3) -0.019(3)
C119 0.285(15) 0.162(9) 0.232(12) 0.162(10) -0.204(12) -0.149(10)
N13 0.069(3) 0.040(2) 0.037(2) 0.0076(17) 0.0130(18) -0.0097(18)
C120 0.047(2) 0.030(2) 0.038(2) 0.0091(18) 0.0109(18) -0.0061(17)
C121 0.058(3) 0.053(3) 0.039(2) 0.001(2) 0.020(2) -0.006(2)
N14 0.269(12) 0.340(15) 0.326(14) 0.289(14) 0.242(12) 0.250(12)
C122 0.123(7) 0.175(9) 0.253(12) 0.170(9) 0.138(8) 0.115(7)
C123 0.051(3) 0.099(5) 0.125(6) 0.031(4) 0.018(4) 0.021(3)
N15 0.0408(19) 0.047(2) 0.054(2) 0.0092(19) 0.0132(17) 0.0061(17)
C124 0.0277(19) 0.036(2) 0.048(2) 0.0125(19) 0.0086(17) 0.0004(16)
C125 0.041(2) 0.036(2) 0.057(3) 0.011(2) 0.017(2) 0.0054(18)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.497(4) . ?
N1 C2 1.343(4) . ?
N1 C6 1.343(4) . ?
N2 C9 1.346(5) . ?
N2 C10 1.346(4) . ?
N2 C12 1.498(4) . ?
N3 C19 1.505(4) . ?
N3 C20 1.347(5) . ?
N3 C24 1.337(5) . ?
N4 C27 1.341(4) . ?
N4 C28 1.354(4) . ?
N4 C30 1.494(4) . ?
N5 C37 1.503(4) . ?
N5 C38 1.347(4) . ?
N5 C42 1.349(4) . ?
N6 C45 1.341(5) . ?
N6 C46 1.351(4) . ?
N6 C48 1.494(4) . ?
N7 C55 1.498(4) . ?
N7 C56 1.353(5) . ?
N7 C60 1.340(5) . ?
N8 C63 1.342(4) . ?
N8 C64 1.350(4) . ?
N8 C66 1.503(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C34 1.518(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(5) . ?
C4 C5 1.393(5) . ?
C4 C7 1.487(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(5) . ?
C7 C11 1.399(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.367(5) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(5) . ?
C13 C14 1.389(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C16 C17 1.398(5) . ?
C16 C19 1.509(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 C23 1.398(5) . ?
C22 C25 1.489(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(5) . ?
C25 C29 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.518(4) . ?
C31 C32 1.396(5) . ?
C31 C36 1.403(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 C34 1.398(5) . ?
C33 C66 1.525(5) . ?
C34 C35 1.395(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(5) . ?
C36 C37 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C39 1.371(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(5) . ?
C40 C41 1.394(5) . ?
C40 C43 1.487(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.368(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(5) . ?
C43 C47 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.377(5) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.510(5) . ?
C49 C50 1.396(5) . ?
C49 C54 1.390(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.395(5) . ?
C52 C53 1.395(5) . ?
C52 C55 1.514(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(5) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.379(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.389(5) . ?
C58 C59 1.393(5) . ?
C58 C61 1.488(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.405(5) . ?
C61 C65 1.396(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.368(5) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O1 C67 1.375(4) . ?
O1 C77 1.441(4) . ?
O2 C78 1.421(6) . ?
O2 C79 1.456(7) . ?
O2 C79A 1.443(16) . ?
O3 H3A 0.8400 . ?
O3 H3B 0.8400 . ?
O3 C80 1.402(7) . ?
O3 C80A 1.444(17) . ?
O4 C72 1.379(4) . ?
O4 C81 1.448(4) . ?
O5 C82 1.432(4) . ?
O5 C83 1.427(4) . ?
O6 H6A 0.8400 . ?
O6 C84 1.424(5) . ?
C67 C68 1.372(5) . ?
C67 C76 1.427(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.406(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.423(5) . ?
C71 C72 1.428(5) . ?
C71 C76 1.422(5) . ?
C72 C73 1.368(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.414(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.364(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.416(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.497(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.526(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.50(2) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.498(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.499(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O7 C85 1.372(4) . ?
O7 C95 1.439(4) . ?
O8 C96 1.433(4) . ?
O8 C97 1.429(5) . ?
O9 H9A 0.8400 . ?
O9 C98 1.428(5) . ?
O10 C90 1.366(4) . ?
O10 C99 1.448(5) . ?
O11 C100 1.426(5) . ?
O11 C101 1.346(7) . ?
O12 H12 0.8400 . ?
O12 C102 1.395(9) . ?
C85 C86 1.369(5) . ?
C85 C94 1.434(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.404(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.366(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.414(5) . ?
C89 C90 1.432(5) . ?
C89 C94 1.422(5) . ?
C90 C91 1.372(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.411(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.360(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.421(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.504(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.499(6) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.496(6) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.478(11) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
O13 C107 1.360(6) . ?
O13 C108 1.422(9) . ?
O14 C109 1.457(11) . ?
O14 C110 1.491(10) . ?
O15 H15A 0.8400 . ?
O15 C111 1.445(12) . ?
O14B C09B 1.518(13) . ?
O14B C10B 1.651(14) . ?
O15B H15B 0.8400 . ?
O15B C11B 1.815(15) . ?
C103 C103 1.422(10) 2_656 ?
C103 C104 1.432(9) . ?
C103 C107 1.422(9) 2_656 ?
C104 H104 0.9500 . ?
C104 C105 1.372(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.397(9) . ?
C106 H106 0.9500 . ?
C106 C107 1.369(9) . ?
C107 C103 1.422(9) 2_656 ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C108 C109 1.431(11) . ?
C108 C09B 1.592(14) . ?
C109 H10I 0.9900 . ?
C109 H10J 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.713(14) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C09B H09A 0.9900 . ?
C09B H09B 0.9900 . ?
C10B H10K 0.9900 . ?
C10B H10L 0.9900 . ?
C10B C11B 1.787(18) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
P1 F1 1.594(3) . ?
P1 F2 1.601(3) . ?
P1 F3 1.598(3) . ?
P1 F4 1.598(2) . ?
P1 F5 1.590(2) . ?
P1 F6 1.586(3) . ?
P2 F7 1.588(3) . ?
P2 F8 1.616(2) . ?
P2 F9 1.595(3) . ?
P2 F10 1.610(2) . ?
P2 F11 1.591(3) . ?
P2 F12 1.585(3) . ?
P3 F13 1.604(2) . ?
P3 F14 1.598(2) . ?
P3 F15 1.563(3) . ?
P3 F16 1.578(3) . ?
P3 F17 1.601(3) . ?
P3 F18 1.574(3) . ?
P4 F19 1.593(3) . ?
P4 F20 1.588(3) . ?
P4 F21 1.614(3) . ?
P4 F22 1.589(3) . ?
P4 F23 1.594(3) . ?
P4 F24 1.603(3) . ?
P5 F25 1.664(7) . ?
P5 F26 1.469(10) . ?
P5 F27 1.619(7) . ?
P5 F28 1.544(8) . ?
P5 F29 1.578(9) . ?
P5 F30 1.522(6) . ?
P5 F25A 1.42(2) . ?
P5 F26A 1.733(18) . ?
P5 F27A 1.595(15) . ?
P5 F28A 1.498(10) . ?
P5 F29A 1.494(18) . ?
P5 F30A 1.681(17) . ?
P6 F31 1.560(5) . ?
P6 F32 1.615(6) . ?
P6 F33 1.549(5) . ?
P6 F34 1.489(15) . ?
P6 F35 1.731(8) . ?
P6 F36 1.616(7) . ?
P6A F31A 1.95(3) . ?
P6A F32A 1.600(13) . ?
P6A F33A 1.576(9) . ?
P6A F34A 1.611(13) . ?
P6A F35A 1.42(3) . ?
P6A F36A 1.594(14) . ?
P7 F37 1.606(9) . ?
P7 F38 1.621(8) . ?
P7 F39 1.540(9) . ?
P7 F40 1.591(9) . ?
P7 F41 1.620(8) . ?
P7 F42 1.588(14) . ?
P7A F37A 1.563(19) . ?
P7A F38A 1.62(3) . ?
P7A F39A 1.588(14) . ?
P7A F40A 1.511(16) . ?
P7A F41A 1.575(16) . ?
P7A F42A 1.576(14) . ?
P8 F43 1.600(8) . ?
P8 F44 1.61(3) . ?
P8 F45 1.632(14) . ?
P8 F46 1.586(7) . ?
P8 F47 1.602(8) . ?
P8 F48 1.593(7) . ?
P8A F44A 1.59(3) . ?
P8A F48A 1.503(18) . ?
P8A F45A 1.566(9) . ?
P8A F47A 1.587(9) . ?
P8A F43A 1.593(9) . ?
P8A F46A 1.585(9) . ?
N9 C112 1.137(6) . ?
C112 C113 1.450(7) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
N10 C114 1.135(5) . ?
C114 C115 1.445(6) . ?
C115 H11M 0.9800 . ?
C115 H11N 0.9800 . ?
C115 H11O 0.9800 . ?
N11 C116 1.180(9) . ?
C116 C117 1.534(12) . ?
C117 H11P 0.9800 . ?
C117 H11Q 0.9800 . ?
C117 H11R 0.9800 . ?
N12 C118 1.098(6) . ?
C118 C119 1.460(9) . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
N13 C120 1.131(5) . ?
C120 C121 1.459(6) . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
N14 C122 1.116(13) . ?
C122 C123 1.440(12) . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
N15 C124 1.141(5) . ?
C124 C125 1.455(6) . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?

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
C2 N1 C1 120.0(3) . . ?
C2 N1 C6 120.9(3) . . ?
C6 N1 C1 119.0(3) . . ?
C9 N2 C10 120.8(3) . . ?
C9 N2 C12 119.1(3) . . ?
C10 N2 C12 119.9(3) . . ?
C20 N3 C19 119.3(3) . . ?
C24 N3 C19 119.5(3) . . ?
C24 N3 C20 120.9(3) . . ?
C27 N4 C28 120.9(3) . . ?
C27 N4 C30 118.5(3) . . ?
C28 N4 C30 120.6(3) . . ?
C38 N5 C37 119.7(3) . . ?
C38 N5 C42 120.2(3) . . ?
C42 N5 C37 119.9(3) . . ?
C45 N6 C46 120.4(3) . . ?
C45 N6 C48 120.4(3) . . ?
C46 N6 C48 118.9(3) . . ?
C56 N7 C55 118.9(3) . . ?
C60 N7 C55 120.3(3) . . ?
C60 N7 C56 120.6(3) . . ?
C63 N8 C64 120.6(3) . . ?
C63 N8 C66 120.3(3) . . ?
C64 N8 C66 119.0(3) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C34 108.9(2) . . ?
H1A C1 H1B 108.3 . . ?
C34 C1 H1A 109.9 . . ?
C34 C1 H1B 109.9 . . ?
N1 C2 H2 119.7 . . ?
N1 C2 C3 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C7 122.1(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C7 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 120.5(3) . . ?
N1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 121.3(3) . . ?
C8 C7 C11 117.5(3) . . ?
C11 C7 C4 121.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
N2 C9 C8 120.6(3) . . ?
N2 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 H10 119.7 . . ?
N2 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C7 C11 H11 119.8 . . ?
C10 C11 C7 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
N2 C12 H12A 110.1 . . ?
N2 C12 H12B 110.1 . . ?
N2 C12 C13 108.1(3) . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 C18 119.1(3) . . ?
C18 C13 C12 120.9(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.1(3) . . ?
C15 C16 C19 119.6(3) . . ?
C17 C16 C19 121.2(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
N3 C19 C16 108.3(3) . . ?
N3 C19 H19A 110.0 . . ?
N3 C19 H19B 110.0 . . ?
C16 C19 H19A 110.0 . . ?
C16 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
N3 C20 H20 119.8 . . ?
N3 C20 C21 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C25 120.9(3) . . ?
C23 C22 C25 121.0(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
N3 C24 C23 121.0(3) . . ?
N3 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C22 119.9(3) . . ?
C29 C25 C22 122.3(3) . . ?
C29 C25 C26 117.8(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
N4 C27 C26 121.0(3) . . ?
N4 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N4 C28 H28 120.1 . . ?
N4 C28 C29 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C25 C29 H29 119.8 . . ?
C28 C29 C25 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
N4 C30 H30A 109.9 . . ?
N4 C30 H30B 109.9 . . ?
N4 C30 C31 109.1(2) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C30 124.1(3) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 C31 122.7(3) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 118.5(3) . . ?
C32 C33 C66 117.3(3) . . ?
C34 C33 C66 124.2(3) . . ?
C33 C34 C1 124.0(3) . . ?
C35 C34 C1 117.2(3) . . ?
C35 C34 C33 118.7(3) . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.1(3) . . ?
C36 C35 H35 118.9 . . ?
C31 C36 C37 124.0(3) . . ?
C35 C36 C31 118.6(3) . . ?
C35 C36 C37 117.3(3) . . ?
N5 C37 C36 108.4(2) . . ?
N5 C37 H37A 110.0 . . ?
N5 C37 H37B 110.0 . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
N5 C38 H38 119.7 . . ?
N5 C38 C39 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C43 121.1(3) . . ?
C41 C40 C39 117.1(3) . . ?
C41 C40 C43 121.8(3) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.7 . . ?
N5 C42 C41 120.9(3) . . ?
N5 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C40 121.6(3) . . ?
C44 C43 C47 117.9(3) . . ?
C47 C43 C40 120.5(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.0 . . ?
N6 C45 C44 121.1(3) . . ?
N6 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
N6 C46 H46 119.7 . . ?
N6 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C43 C47 H47 119.9 . . ?
C46 C47 C43 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
N6 C48 H48A 110.0 . . ?
N6 C48 H48B 110.0 . . ?
N6 C48 C49 108.3(2) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.0 . . ?
C49 C48 H48B 110.0 . . ?
C50 C49 C48 119.4(3) . . ?
C54 C49 C48 121.0(3) . . ?
C54 C49 C50 119.6(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.5(3) . . ?
C51 C52 C55 119.5(3) . . ?
C53 C52 C55 120.8(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(3) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 119.8 . . ?
C53 C54 C49 120.3(3) . . ?
C53 C54 H54 119.8 . . ?
N7 C55 C52 108.0(3) . . ?
N7 C55 H55A 110.1 . . ?
N7 C55 H55B 110.1 . . ?
C52 C55 H55A 110.1 . . ?
C52 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
N7 C56 H56 119.6 . . ?
N7 C56 C57 120.8(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.2 . . ?
C56 C57 C58 119.7(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C59 118.1(3) . . ?
C57 C58 C61 121.5(3) . . ?
C59 C58 C61 120.3(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
N7 C60 C59 120.4(3) . . ?
N7 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C58 121.8(3) . . ?
C65 C61 C58 121.1(3) . . ?
C65 C61 C62 117.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 H62 120.0 . . ?
N8 C63 C62 120.9(3) . . ?
N8 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
N8 C64 H64 119.8 . . ?
N8 C64 C65 120.5(3) . . ?
C65 C64 H64 119.8 . . ?
C61 C65 H65 119.6 . . ?
C64 C65 C61 120.9(3) . . ?
C64 C65 H65 119.6 . . ?
N8 C66 C33 109.7(2) . . ?
N8 C66 H66A 109.7 . . ?
N8 C66 H66B 109.7 . . ?
C33 C66 H66A 109.7 . . ?
C33 C66 H66B 109.7 . . ?
H66A C66 H66B 108.2 . . ?
C67 O1 C77 116.1(3) . . ?
C78 O2 C79 107.9(5) . . ?
C78 O2 C79A 127(3) . . ?
C79A O2 C79 32(3) . . ?
H3A O3 H3B 128.3 . . ?
C80 O3 H3A 109.5 . . ?
C80 O3 H3B 121.0 . . ?
C80 O3 C80A 21.1(17) . . ?
C80A O3 H3A 122.0 . . ?
C80A O3 H3B 109.5 . . ?
C72 O4 C81 118.9(3) . . ?
C83 O5 C82 112.5(3) . . ?
C84 O6 H6A 109.5 . . ?
O1 C67 C76 114.7(3) . . ?
C68 C67 O1 124.0(3) . . ?
C68 C67 C76 121.2(3) . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(3) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.5(3) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(3) . . ?
C71 C70 H70 120.1 . . ?
C70 C71 C72 121.5(3) . . ?
C76 C71 C70 119.8(3) . . ?
C76 C71 C72 118.7(3) . . ?
O4 C72 C71 113.7(3) . . ?
C73 C72 O4 125.3(3) . . ?
C73 C72 C71 121.0(3) . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 119.1(3) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.1(3) . . ?
C75 C74 H74 119.0 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.7(3) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 C67 118.0(3) . . ?
C75 C76 C67 122.6(3) . . ?
C75 C76 C71 119.4(3) . . ?
O1 C77 H77A 109.9 . . ?
O1 C77 H77B 109.9 . . ?
O1 C77 C78 108.8(3) . . ?
H77A C77 H77B 108.3 . . ?
C78 C77 H77A 109.9 . . ?
C78 C77 H77B 109.9 . . ?
O2 C78 C77 109.5(4) . . ?
O2 C78 H78A 109.8 . . ?
O2 C78 H78B 109.8 . . ?
C77 C78 H78A 109.8 . . ?
C77 C78 H78B 109.8 . . ?
H78A C78 H78B 108.2 . . ?
O2 C79 H79A 111.1 . . ?
O2 C79 H79B 111.1 . . ?
O2 C79 C80 103.1(8) . . ?
H79A C79 H79B 109.1 . . ?
C80 C79 H79A 111.1 . . ?
C80 C79 H79B 111.1 . . ?
O3 C80 C79 109.3(6) . . ?
O3 C80 H80A 109.8 . . ?
O3 C80 H80B 109.8 . . ?
C79 C80 H80A 109.8 . . ?
C79 C80 H80B 109.8 . . ?
H80A C80 H80B 108.3 . . ?
O2 C79A H79C 104.3 . . ?
O2 C79A H79D 104.3 . . ?
O2 C79A C80A 132(3) . . ?
H79C C79A H79D 105.6 . . ?
C80A C79A H79C 104.3 . . ?
C80A C79A H79D 104.3 . . ?
O3 C80A C79A 103(3) . . ?
O3 C80A H80C 111.1 . . ?
O3 C80A H80D 111.1 . . ?
C79A C80A H80C 111.1 . . ?
C79A C80A H80D 111.1 . . ?
H80C C80A H80D 109.0 . . ?
O4 C81 H81A 108.6 . . ?
O4 C81 H81B 108.6 . . ?
O4 C81 C82 114.5(3) . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
O5 C82 C81 109.5(3) . . ?
O5 C82 H82A 109.8 . . ?
O5 C82 H82B 109.8 . . ?
C81 C82 H82A 109.8 . . ?
C81 C82 H82B 109.8 . . ?
H82A C82 H82B 108.2 . . ?
O5 C83 H83A 109.8 . . ?
O5 C83 H83B 109.8 . . ?
O5 C83 C84 109.4(3) . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
O6 C84 C83 113.7(3) . . ?
O6 C84 H84A 108.8 . . ?
O6 C84 H84B 108.8 . . ?
C83 C84 H84A 108.8 . . ?
C83 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C85 O7 C95 118.5(3) . . ?
C97 O8 C96 111.8(3) . . ?
C98 O9 H9A 109.5 . . ?
C90 O10 C99 115.5(3) . . ?
C101 O11 C100 115.5(4) . . ?
C102 O12 H12 109.5 . . ?
O7 C85 C94 113.7(3) . . ?
C86 C85 O7 125.7(3) . . ?
C86 C85 C94 120.7(3) . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.7(3) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 119.1 . . ?
C88 C87 C86 121.9(3) . . ?
C88 C87 H87 119.1 . . ?
C87 C88 H88 120.1 . . ?
C87 C88 C89 119.7(3) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 C90 122.2(3) . . ?
C88 C89 C94 119.7(3) . . ?
C94 C89 C90 118.1(3) . . ?
O10 C90 C89 114.9(3) . . ?
O10 C90 C91 124.1(3) . . ?
C91 C90 C89 121.0(3) . . ?
C90 C91 H91 120.3 . . ?
C90 C91 C92 119.5(3) . . ?
C92 C91 H91 120.3 . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.8(3) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 120.1 . . ?
C92 C93 C94 119.7(3) . . ?
C94 C93 H93 120.1 . . ?
C89 C94 C85 118.3(3) . . ?
C93 C94 C85 121.8(3) . . ?
C93 C94 C89 119.9(3) . . ?
O7 C95 H95A 108.9 . . ?
O7 C95 H95B 108.9 . . ?
O7 C95 C96 113.2(3) . . ?
H95A C95 H95B 107.7 . . ?
C96 C95 H95A 108.9 . . ?
C96 C95 H95B 108.9 . . ?
O8 C96 C95 108.9(3) . . ?
O8 C96 H96A 109.9 . . ?
O8 C96 H96B 109.9 . . ?
C95 C96 H96A 109.9 . . ?
C95 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
O8 C97 H97A 109.7 . . ?
O8 C97 H97B 109.7 . . ?
O8 C97 C98 109.7(3) . . ?
H97A C97 H97B 108.2 . . ?
C98 C97 H97A 109.7 . . ?
C98 C97 H97B 109.7 . . ?
O9 C98 C97 112.0(3) . . ?
O9 C98 H98A 109.2 . . ?
O9 C98 H98B 109.2 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
O10 C99 H99A 110.0 . . ?
O10 C99 H99B 110.0 . . ?
O10 C99 C100 108.4(3) . . ?
H99A C99 H99B 108.4 . . ?
C100 C99 H99A 110.0 . . ?
C100 C99 H99B 110.0 . . ?
O11 C100 C99 109.2(3) . . ?
O11 C100 H10A 109.8 . . ?
O11 C100 H10B 109.8 . . ?
C99 C100 H10A 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.3 . . ?
O11 C101 H10C 109.3 . . ?
O11 C101 H10D 109.3 . . ?
O11 C101 C102 111.5(7) . . ?
H10C C101 H10D 108.0 . . ?
C102 C101 H10C 109.3 . . ?
C102 C101 H10D 109.3 . . ?
O12 C102 C101 113.6(7) . . ?
O12 C102 H10E 108.9 . . ?
O12 C102 H10F 108.9 . . ?
C101 C102 H10E 108.9 . . ?
C101 C102 H10F 108.9 . . ?
H10E C102 H10F 107.7 . . ?
C107 O13 C108 118.3(6) . . ?
C109 O14 C110 111.0(10) . . ?
C09B O14B C10B 129.5(13) . . ?
C11B O15B H15B 109.5 . . ?
C103 C103 C104 117.7(8) 2_656 . ?
C103 C103 C107 119.7(7) 2_656 2_656 ?
C107 C103 C104 122.6(5) 2_656 . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.4(5) . . ?
C105 C104 H104 119.8 . . ?
C104 C105 H105 119.2 . . ?
C104 C105 C106 121.6(6) . . ?
C106 C105 H105 119.2 . . ?
C105 C106 H106 120.2 . . ?
C107 C106 C105 119.5(7) . . ?
C107 C106 H106 120.2 . . ?
O13 C107 C103 114.0(6) . 2_656 ?
O13 C107 C106 125.1(7) . . ?
C106 C107 C103 121.0(5) . 2_656 ?
O13 C108 H10G 107.0 . . ?
O13 C108 H10H 107.0 . . ?
O13 C108 C109 121.3(9) . . ?
O13 C108 C09B 98.5(10) . . ?
H10G C108 H10H 106.7 . . ?
C109 C108 H10G 107.0 . . ?
C109 C108 H10H 107.0 . . ?
C109 C108 C09B 22.8(10) . . ?
C09B C108 H10G 118.2 . . ?
C09B C108 H10H 118.0 . . ?
O14 C109 H10I 111.4 . . ?
O14 C109 H10J 111.4 . . ?
C108 C109 O14 101.6(8) . . ?
C108 C109 H10I 111.4 . . ?
C108 C109 H10J 111.4 . . ?
H10I C109 H10J 109.3 . . ?
O14 C110 H11A 110.8 . . ?
O14 C110 H11B 110.8 . . ?
O14 C110 C111 104.6(7) . . ?
H11A C110 H11B 108.9 . . ?
C111 C110 H11A 110.8 . . ?
C111 C110 H11B 110.8 . . ?
O15 C111 C110 110.9(8) . . ?
O15 C111 H11C 109.5 . . ?
O15 C111 H11D 109.5 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 108.1 . . ?
O14B C09B C108 109.0(10) . . ?
O14B C09B H09A 109.9 . . ?
O14B C09B H09B 109.9 . . ?
C108 C09B H09A 109.9 . . ?
C108 C09B H09B 109.9 . . ?
H09A C09B H09B 108.3 . . ?
O14B C10B H10K 111.1 . . ?
O14B C10B H10L 111.1 . . ?
O14B C10B C11B 103.3(12) . . ?
H10K C10B H10L 109.1 . . ?
C11B C10B H10K 111.1 . . ?
C11B C10B H10L 111.1 . . ?
O15B C11B H11E 104.4 . . ?
O15B C11B H11F 104.4 . . ?
C10B C11B O15B 131.3(12) . . ?
C10B C11B H11E 104.4 . . ?
C10B C11B H11F 104.4 . . ?
H11E C11B H11F 105.6 . . ?
F1 P1 F2 179.45(19) . . ?
F1 P1 F3 89.65(15) . . ?
F1 P1 F4 90.29(14) . . ?
F3 P1 F2 89.95(17) . . ?
F4 P1 F2 89.33(14) . . ?
F4 P1 F3 90.30(15) . . ?
F5 P1 F1 90.69(14) . . ?
F5 P1 F2 89.71(15) . . ?
F5 P1 F3 179.44(15) . . ?
F5 P1 F4 89.25(13) . . ?
F6 P1 F1 89.61(15) . . ?
F6 P1 F2 90.77(15) . . ?
F6 P1 F3 89.84(16) . . ?
F6 P1 F4 179.83(17) . . ?
F6 P1 F5 90.61(15) . . ?
F7 P2 F8 179.61(15) . . ?
F7 P2 F9 90.71(17) . . ?
F7 P2 F10 89.91(14) . . ?
F7 P2 F11 91.03(17) . . ?
F9 P2 F8 89.06(15) . . ?
F9 P2 F10 88.10(14) . . ?
F10 P2 F8 89.77(12) . . ?
F11 P2 F8 89.20(14) . . ?
F11 P2 F9 176.64(18) . . ?
F11 P2 F10 89.02(16) . . ?
F12 P2 F7 91.21(16) . . ?
F12 P2 F8 89.10(14) . . ?
F12 P2 F9 90.45(19) . . ?
F12 P2 F10 178.2(2) . . ?
F12 P2 F11 92.4(2) . . ?
F14 P3 F13 178.42(13) . . ?
F14 P3 F17 89.93(13) . . ?
F15 P3 F13 90.73(14) . . ?
F15 P3 F14 90.84(14) . . ?
F15 P3 F16 90.8(2) . . ?
F15 P3 F17 179.20(17) . . ?
F15 P3 F18 92.0(2) . . ?
F16 P3 F13 90.19(15) . . ?
F16 P3 F14 89.94(14) . . ?
F16 P3 F17 88.9(2) . . ?
F17 P3 F13 88.50(13) . . ?
F18 P3 F13 89.79(16) . . ?
F18 P3 F14 90.00(15) . . ?
F18 P3 F16 177.2(2) . . ?
F18 P3 F17 88.3(2) . . ?
F19 P4 F21 89.08(15) . . ?
F19 P4 F23 90.46(16) . . ?
F19 P4 F24 89.79(16) . . ?
F20 P4 F19 178.16(16) . . ?
F20 P4 F21 89.13(15) . . ?
F20 P4 F22 90.32(15) . . ?
F20 P4 F23 91.33(16) . . ?
F20 P4 F24 89.77(15) . . ?
F22 P4 F19 90.08(16) . . ?
F22 P4 F21 90.40(14) . . ?
F22 P4 F23 90.56(15) . . ?
F22 P4 F24 178.75(16) . . ?
F23 P4 F21 178.93(16) . . ?
F23 P4 F24 90.69(14) . . ?
F24 P4 F21 88.35(14) . . ?
F25 P5 F26A 155.5(10) . . ?
F25 P5 F30A 103.9(8) . . ?
F26 P5 F25 179.0(6) . . ?
F26 P5 F27 95.1(5) . . ?
F26 P5 F28 94.4(6) . . ?
F26 P5 F29 91.7(6) . . ?
F26 P5 F30 92.1(7) . . ?
F26 P5 F26A 23.5(12) . . ?
F26 P5 F27A 59.2(9) . . ?
F26 P5 F28A 90.4(7) . . ?
F26 P5 F29A 110.2(10) . . ?
F26 P5 F30A 76.7(9) . . ?
F27 P5 F25 85.9(3) . . ?
F27 P5 F26A 115.9(10) . . ?
F27 P5 F30A 50.7(12) . . ?
F28 P5 F25 85.8(4) . . ?
F28 P5 F27 88.0(6) . . ?
F28 P5 F29 89.5(8) . . ?
F28 P5 F26A 104.9(8) . . ?
F28 P5 F27A 54.0(6) . . ?
F28 P5 F30A 135.7(13) . . ?
F29 P5 F25 87.3(5) . . ?
F29 P5 F27 172.9(6) . . ?
F29 P5 F26A 71.1(10) . . ?
F29 P5 F27A 126.6(8) . . ?
F29 P5 F30A 133.4(14) . . ?
F30 P5 F25 87.8(5) . . ?
F30 P5 F27 88.3(5) . . ?
F30 P5 F28 172.8(5) . . ?
F30 P5 F29 93.4(8) . . ?
F30 P5 F26A 82.3(8) . . ?
F30 P5 F27A 127.9(8) . . ?
F30 P5 F30A 43.4(10) . . ?
F25A P5 F25 27.9(14) . . ?
F25A P5 F26 153.0(15) . . ?
F25A P5 F27 61.1(12) . . ?
F25A P5 F28 73.5(14) . . ?
F25A P5 F29 111.8(13) . . ?
F25A P5 F30 99.3(14) . . ?
F25A P5 F26A 176.5(17) . . ?
F25A P5 F27A 95.0(15) . . ?
F25A P5 F28A 97.9(12) . . ?
F25A P5 F29A 94.3(15) . . ?
F25A P5 F30A 94.9(13) . . ?
F27A P5 F25 121.6(8) . . ?
F27A P5 F27 56.4(7) . . ?
F27A P5 F26A 81.6(11) . . ?
F27A P5 F30A 85.8(10) . . ?
F28A P5 F25 88.9(5) . . ?
F28A P5 F27 135.1(7) . . ?
F28A P5 F28 47.0(6) . . ?
F28A P5 F29 42.8(7) . . ?
F28A P5 F30 136.1(8) . . ?
F28A P5 F26A 83.0(8) . . ?
F28A P5 F27A 90.1(8) . . ?
F28A P5 F30A 166.8(10) . . ?
F29A P5 F25 69.1(9) . . ?
F29A P5 F27 122.2(11) . . ?
F29A P5 F28 137.4(9) . . ?
F29A P5 F29 56.6(11) . . ?
F29A P5 F30 41.8(7) . . ?
F29A P5 F26A 88.9(12) . . ?
F29A P5 F27A 167.4(9) . . ?
F29A P5 F28A 97.0(11) . . ?
F29A P5 F30A 85.0(11) . . ?
F30A P5 F26A 84.0(12) . . ?
F31 P6 F32 177.9(3) . . ?
F31 P6 F35 90.9(3) . . ?
F31 P6 F36 92.0(3) . . ?
F32 P6 F35 87.0(3) . . ?
F32 P6 F36 88.2(4) . . ?
F33 P6 F31 93.3(4) . . ?
F33 P6 F32 88.7(3) . . ?
F33 P6 F35 175.7(4) . . ?
F33 P6 F36 93.9(4) . . ?
F34 P6 F31 95.1(5) . . ?
F34 P6 F32 84.4(5) . . ?
F34 P6 F33 92.5(4) . . ?
F34 P6 F35 87.9(4) . . ?
F34 P6 F36 170.1(6) . . ?
F36 P6 F35 85.2(4) . . ?
F32A P6A F31A 177.5(12) . . ?
F32A P6A F34A 91.5(9) . . ?
F33A P6A F31A 87.0(9) . . ?
F33A P6A F32A 94.0(6) . . ?
F33A P6A F34A 91.9(7) . . ?
F33A P6A F36A 88.8(7) . . ?
F34A P6A F31A 86.2(10) . . ?
F35A P6A F31A 81.8(16) . . ?
F35A P6A F32A 97.4(15) . . ?
F35A P6A F33A 166.8(16) . . ?
F35A P6A F34A 94.3(13) . . ?
F35A P6A F36A 84.7(14) . . ?
F36A P6A F31A 92.5(12) . . ?
F36A P6A F32A 89.8(8) . . ?
F36A P6A F34A 178.5(11) . . ?
F37 P7 F38 176.3(6) . . ?
F37 P7 F41 89.2(6) . . ?
F39 P7 F37 91.0(5) . . ?
F39 P7 F38 90.8(5) . . ?
F39 P7 F40 91.0(4) . . ?
F39 P7 F41 179.1(7) . . ?
F39 P7 F42 91.7(6) . . ?
F40 P7 F37 87.9(4) . . ?
F40 P7 F38 88.9(4) . . ?
F40 P7 F41 88.2(6) . . ?
F41 P7 F38 88.9(5) . . ?
F42 P7 F37 91.5(6) . . ?
F42 P7 F38 91.6(5) . . ?
F42 P7 F40 177.2(6) . . ?
F42 P7 F41 89.1(7) . . ?
F37A P7A F38A 174.2(11) . . ?
F37A P7A F39A 92.8(12) . . ?
F37A P7A F41A 89.7(9) . . ?
F37A P7A F42A 90.9(8) . . ?
F39A P7A F38A 86.6(11) . . ?
F40A P7A F37A 97.0(14) . . ?
F40A P7A F38A 88.8(15) . . ?
F40A P7A F39A 90.8(9) . . ?
F40A P7A F41A 95.8(9) . . ?
F40A P7A F42A 171.5(18) . . ?
F41A P7A F38A 90.2(16) . . ?
F41A P7A F39A 172.6(12) . . ?
F41A P7A F42A 81.2(9) . . ?
F42A P7A F38A 83.3(12) . . ?
F42A P7A F39A 91.8(8) . . ?
F43 P8 F44 177.8(14) . . ?
F43 P8 F45 85.9(7) . . ?
F43 P8 F47 89.3(5) . . ?
F44 P8 F45 93.8(11) . . ?
F46 P8 F43 90.3(4) . . ?
F46 P8 F44 91.9(14) . . ?
F46 P8 F45 88.4(6) . . ?
F46 P8 F47 89.3(6) . . ?
F46 P8 F48 178.2(7) . . ?
F47 P8 F44 91.0(10) . . ?
F47 P8 F45 174.7(9) . . ?
F48 P8 F43 87.9(5) . . ?
F48 P8 F44 89.9(14) . . ?
F48 P8 F45 91.8(7) . . ?
F48 P8 F47 90.3(6) . . ?
F44A P8A F47A 91.1(14) . . ?
F44A P8A F43A 179.5(16) . . ?
F48A P8A F44A 86.6(15) . . ?
F48A P8A F45A 96.9(12) . . ?
F48A P8A F47A 84.1(11) . . ?
F48A P8A F43A 92.9(11) . . ?
F48A P8A F46A 173.4(12) . . ?
F45A P8A F44A 88.6(14) . . ?
F45A P8A F47A 178.9(8) . . ?
F45A P8A F43A 91.3(6) . . ?
F45A P8A F46A 89.1(6) . . ?
F47A P8A F43A 89.0(6) . . ?
F46A P8A F44A 91.0(13) . . ?
F46A P8A F47A 89.8(6) . . ?
F46A P8A F43A 89.5(6) . . ?
N9 C112 C113 178.8(5) . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11K 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
N10 C114 C115 179.4(5) . . ?
C114 C115 H11M 109.5 . . ?
C114 C115 H11N 109.5 . . ?
C114 C115 H11O 109.5 . . ?
H11M C115 H11N 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N11 C116 C117 173.1(9) . . ?
N12 C118 C119 172.9(11) . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
N13 C120 C121 179.4(5) . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N14 C122 C123 178.4(9) . . ?
C122 C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
N15 C124 C125 179.4(5) . . ?
C124 C125 H12I 109.5 . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12I C125 H12J 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C34 C33 88.2(4) . . . . ?
N1 C1 C34 C35 -87.2(3) . . . . ?
N1 C2 C3 C4 0.1(5) . . . . ?
N2 C10 C11 C7 -1.7(5) . . . . ?
N2 C12 C13 C14 -85.0(4) . . . . ?
N2 C12 C13 C18 91.9(4) . . . . ?
N3 C20 C21 C22 0.5(5) . . . . ?
N4 C28 C29 C25 -0.8(5) . . . . ?
N4 C30 C31 C32 -80.7(3) . . . . ?
N4 C30 C31 C36 96.0(3) . . . . ?
N5 C38 C39 C40 0.8(5) . . . . ?
N6 C46 C47 C43 -0.5(5) . . . . ?
N6 C48 C49 C50 -89.3(4) . . . . ?
N6 C48 C49 C54 87.4(4) . . . . ?
N7 C56 C57 C58 -1.2(5) . . . . ?
N8 C64 C65 C61 -1.3(5) . . . . ?
C1 N1 C2 C3 174.3(3) . . . . ?
C1 N1 C6 C5 -174.6(3) . . . . ?
C1 C34 C35 C36 170.3(3) . . . . ?
C2 N1 C1 C34 -101.3(3) . . . . ?
C2 N1 C6 C5 2.2(5) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C7 -175.9(3) . . . . ?
C3 C4 C5 C6 -2.6(5) . . . . ?
C3 C4 C7 C8 20.2(5) . . . . ?
C3 C4 C7 C11 -163.4(3) . . . . ?
C4 C5 C6 N1 0.4(5) . . . . ?
C4 C7 C8 C9 173.4(3) . . . . ?
C4 C7 C11 C10 -172.6(3) . . . . ?
C5 C4 C7 C8 -158.0(3) . . . . ?
C5 C4 C7 C11 18.5(4) . . . . ?
C6 N1 C1 C34 75.5(4) . . . . ?
C6 N1 C2 C3 -2.4(5) . . . . ?
C7 C4 C5 C6 175.6(3) . . . . ?
C7 C8 C9 N2 0.2(5) . . . . ?
C8 C7 C11 C10 3.9(5) . . . . ?
C9 N2 C10 C11 -1.4(5) . . . . ?
C9 N2 C12 C13 75.9(4) . . . . ?
C10 N2 C9 C8 2.2(5) . . . . ?
C10 N2 C12 C13 -98.9(3) . . . . ?
C11 C7 C8 C9 -3.2(5) . . . . ?
C12 N2 C9 C8 -172.5(3) . . . . ?
C12 N2 C10 C11 173.3(3) . . . . ?
C12 C13 C14 C15 173.6(3) . . . . ?
C12 C13 C18 C17 -173.6(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C13 C18 C17 3.3(5) . . . . ?
C14 C15 C16 C17 4.5(5) . . . . ?
C14 C15 C16 C19 -171.1(3) . . . . ?
C15 C16 C17 C18 -4.6(5) . . . . ?
C15 C16 C19 N3 88.5(4) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C17 C16 C19 N3 -87.1(4) . . . . ?
C18 C13 C14 C15 -3.3(5) . . . . ?
C19 N3 C20 C21 -170.9(3) . . . . ?
C19 N3 C24 C23 171.0(3) . . . . ?
C19 C16 C17 C18 171.0(3) . . . . ?
C20 N3 C19 C16 94.7(4) . . . . ?
C20 N3 C24 C23 -2.4(5) . . . . ?
C20 C21 C22 C23 -3.4(5) . . . . ?
C20 C21 C22 C25 172.4(3) . . . . ?
C21 C22 C23 C24 3.4(5) . . . . ?
C21 C22 C25 C26 -21.0(5) . . . . ?
C21 C22 C25 C29 162.5(3) . . . . ?
C22 C23 C24 N3 -0.6(5) . . . . ?
C22 C25 C26 C27 -174.9(3) . . . . ?
C22 C25 C29 C28 176.1(3) . . . . ?
C23 C22 C25 C26 154.7(3) . . . . ?
C23 C22 C25 C29 -21.8(5) . . . . ?
C24 N3 C19 C16 -78.8(4) . . . . ?
C24 N3 C20 C21 2.4(5) . . . . ?
C25 C22 C23 C24 -172.3(3) . . . . ?
C25 C26 C27 N4 -1.7(5) . . . . ?
C26 C25 C29 C28 -0.5(5) . . . . ?
C27 N4 C28 C29 0.9(4) . . . . ?
C27 N4 C30 C31 -82.3(3) . . . . ?
C28 N4 C27 C26 0.4(4) . . . . ?
C28 N4 C30 C31 95.5(3) . . . . ?
C29 C25 C26 C27 1.8(5) . . . . ?
C30 N4 C27 C26 178.2(3) . . . . ?
C30 N4 C28 C29 -176.9(3) . . . . ?
C30 C31 C32 C33 171.5(3) . . . . ?
C30 C31 C36 C35 -166.2(3) . . . . ?
C30 C31 C36 C37 17.3(5) . . . . ?
C31 C32 C33 C34 -5.2(5) . . . . ?
C31 C32 C33 C66 172.1(3) . . . . ?
C31 C36 C37 N5 88.5(4) . . . . ?
C32 C31 C36 C35 10.5(4) . . . . ?
C32 C31 C36 C37 -165.9(3) . . . . ?
C32 C33 C34 C1 -164.9(3) . . . . ?
C32 C33 C34 C35 10.5(4) . . . . ?
C32 C33 C66 N8 -83.0(3) . . . . ?
C33 C34 C35 C36 -5.4(5) . . . . ?
C34 C33 C66 N8 94.1(4) . . . . ?
C34 C35 C36 C31 -5.3(5) . . . . ?
C34 C35 C36 C37 171.4(3) . . . . ?
C35 C36 C37 N5 -88.0(3) . . . . ?
C36 C31 C32 C33 -5.5(5) . . . . ?
C37 N5 C38 C39 -174.1(3) . . . . ?
C37 N5 C42 C41 173.7(3) . . . . ?
C38 N5 C37 C36 78.8(3) . . . . ?
C38 N5 C42 C41 -2.6(5) . . . . ?
C38 C39 C40 C41 -3.2(5) . . . . ?
C38 C39 C40 C43 174.5(3) . . . . ?
C39 C40 C41 C42 2.8(5) . . . . ?
C39 C40 C43 C44 17.8(5) . . . . ?
C39 C40 C43 C47 -160.0(3) . . . . ?
C40 C41 C42 N5 0.0(5) . . . . ?
C40 C43 C44 C45 -175.6(3) . . . . ?
C40 C43 C47 C46 175.9(3) . . . . ?
C41 C40 C43 C44 -164.7(3) . . . . ?
C41 C40 C43 C47 17.6(5) . . . . ?
C42 N5 C37 C36 -97.5(3) . . . . ?
C42 N5 C38 C39 2.1(5) . . . . ?
C43 C40 C41 C42 -174.9(3) . . . . ?
C43 C44 C45 N6 0.0(5) . . . . ?
C44 C43 C47 C46 -1.9(5) . . . . ?
C45 N6 C46 C47 2.8(5) . . . . ?
C45 N6 C48 C49 -95.4(4) . . . . ?
C46 N6 C45 C44 -2.6(5) . . . . ?
C46 N6 C48 C49 79.0(4) . . . . ?
C47 C43 C44 C45 2.2(5) . . . . ?
C48 N6 C45 C44 171.7(3) . . . . ?
C48 N6 C46 C47 -171.5(3) . . . . ?
C48 C49 C50 C51 172.8(3) . . . . ?
C48 C49 C54 C53 -173.0(3) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C49 C54 C53 3.6(5) . . . . ?
C50 C51 C52 C53 3.1(5) . . . . ?
C50 C51 C52 C55 -171.7(3) . . . . ?
C51 C52 C53 C54 -3.3(5) . . . . ?
C51 C52 C55 N7 88.3(4) . . . . ?
C52 C53 C54 C49 0.0(5) . . . . ?
C53 C52 C55 N7 -86.4(4) . . . . ?
C54 C49 C50 C51 -3.8(5) . . . . ?
C55 N7 C56 C57 172.3(3) . . . . ?
C55 N7 C60 C59 -171.5(3) . . . . ?
C55 C52 C53 C54 171.4(3) . . . . ?
C56 N7 C55 C52 -78.3(4) . . . . ?
C56 N7 C60 C59 3.3(5) . . . . ?
C56 C57 C58 C59 4.2(5) . . . . ?
C56 C57 C58 C61 -172.6(3) . . . . ?
C57 C58 C59 C60 -3.5(5) . . . . ?
C57 C58 C61 C62 -11.2(5) . . . . ?
C57 C58 C61 C65 165.6(3) . . . . ?
C58 C59 C60 N7 -0.3(5) . . . . ?
C58 C61 C62 C63 174.5(3) . . . . ?
C58 C61 C65 C64 -174.4(3) . . . . ?
C59 C58 C61 C62 172.0(3) . . . . ?
C59 C58 C61 C65 -11.1(5) . . . . ?
C60 N7 C55 C52 96.6(4) . . . . ?
C60 N7 C56 C57 -2.6(5) . . . . ?
C61 C58 C59 C60 173.4(3) . . . . ?
C61 C62 C63 N8 1.0(5) . . . . ?
C62 C61 C65 C64 2.7(5) . . . . ?
C63 N8 C64 C65 -0.4(5) . . . . ?
C63 N8 C66 C33 88.6(3) . . . . ?
C64 N8 C63 C62 0.5(5) . . . . ?
C64 N8 C66 C33 -88.0(3) . . . . ?
C65 C61 C62 C63 -2.5(5) . . . . ?
C66 N8 C63 C62 -176.0(3) . . . . ?
C66 N8 C64 C65 176.2(3) . . . . ?
C66 C33 C34 C1 18.1(5) . . . . ?
C66 C33 C34 C35 -166.6(3) . . . . ?
O1 C67 C68 C69 178.4(3) . . . . ?
O1 C67 C76 C71 -178.0(3) . . . . ?
O1 C67 C76 C75 1.9(4) . . . . ?
O1 C77 C78 O2 74.3(4) . . . . ?
O2 C79 C80 O3 -75.8(9) . . . . ?
O2 C79A C80A O3 25(10) . . . . ?
O4 C72 C73 C74 -179.4(3) . . . . ?
O4 C81 C82 O5 56.3(4) . . . . ?
O5 C83 C84 O6 56.4(4) . . . . ?
C67 O1 C77 C78 -173.4(3) . . . . ?
C67 C68 C69 C70 -0.3(5) . . . . ?
C68 C67 C76 C71 1.6(5) . . . . ?
C68 C67 C76 C75 -178.4(3) . . . . ?
C68 C69 C70 C71 1.4(5) . . . . ?
C69 C70 C71 C72 179.5(3) . . . . ?
C69 C70 C71 C76 -1.0(5) . . . . ?
C70 C71 C72 O4 -0.4(4) . . . . ?
C70 C71 C72 C73 179.9(3) . . . . ?
C70 C71 C76 C67 -0.5(4) . . . . ?
C70 C71 C76 C75 179.5(3) . . . . ?
C71 C72 C73 C74 0.2(5) . . . . ?
C72 O4 C81 C82 83.5(4) . . . . ?
C72 C71 C76 C67 179.0(3) . . . . ?
C72 C71 C76 C75 -1.0(4) . . . . ?
C72 C73 C74 C75 -0.3(5) . . . . ?
C73 C74 C75 C76 -0.3(5) . . . . ?
C74 C75 C76 C67 -179.0(3) . . . . ?
C74 C75 C76 C71 0.9(5) . . . . ?
C76 C67 C68 C69 -1.2(5) . . . . ?
C76 C71 C72 O4 -179.9(3) . . . . ?
C76 C71 C72 C73 0.4(5) . . . . ?
C77 O1 C67 C68 -0.3(5) . . . . ?
C77 O1 C67 C76 179.3(3) . . . . ?
C78 O2 C79 C80 -174.5(5) . . . . ?
C78 O2 C79A C80A 129(7) . . . . ?
C79 O2 C78 C77 171.6(5) . . . . ?
C79 O2 C79A C80A 69(6) . . . . ?
C80 O3 C80A C79A 34(4) . . . . ?
C79A O2 C78 C77 143(3) . . . . ?
C79A O2 C79 C80 -41(3) . . . . ?
C80A O3 C80 C79 -91(7) . . . . ?
C81 O4 C72 C71 171.9(3) . . . . ?
C81 O4 C72 C73 -8.4(4) . . . . ?
C82 O5 C83 C84 167.3(3) . . . . ?
C83 O5 C82 C81 168.3(3) . . . . ?
O7 C85 C86 C87 179.4(3) . . . . ?
O7 C85 C94 C89 179.5(3) . . . . ?
O7 C85 C94 C93 -0.4(4) . . . . ?
O7 C95 C96 O8 73.2(4) . . . . ?
O8 C97 C98 O9 -63.3(5) . . . . ?
O10 C90 C91 C92 -178.7(3) . . . . ?
O10 C99 C100 O11 -73.2(4) . . . . ?
O11 C101 C102 O12 65.2(13) . . . . ?
C85 O7 C95 C96 85.6(4) . . . . ?
C85 C86 C87 C88 0.9(5) . . . . ?
C86 C85 C94 C89 -0.2(5) . . . . ?
C86 C85 C94 C93 180.0(3) . . . . ?
C86 C87 C88 C89 0.4(5) . . . . ?
C87 C88 C89 C90 178.3(3) . . . . ?
C87 C88 C89 C94 -1.6(5) . . . . ?
C88 C89 C90 O10 -2.0(4) . . . . ?
C88 C89 C90 C91 178.6(3) . . . . ?
C88 C89 C94 C85 1.5(4) . . . . ?
C88 C89 C94 C93 -178.7(3) . . . . ?
C89 C90 C91 C92 0.7(5) . . . . ?
C90 O10 C99 C100 175.4(3) . . . . ?
C90 C89 C94 C85 -178.4(3) . . . . ?
C90 C89 C94 C93 1.4(4) . . . . ?
C90 C91 C92 C93 0.2(5) . . . . ?
C91 C92 C93 C94 -0.3(5) . . . . ?
C92 C93 C94 C85 179.3(3) . . . . ?
C92 C93 C94 C89 -0.6(5) . . . . ?
C94 C85 C86 C87 -1.0(5) . . . . ?
C94 C89 C90 O10 177.9(3) . . . . ?
C94 C89 C90 C91 -1.5(5) . . . . ?
C95 O7 C85 C86 -3.1(5) . . . . ?
C95 O7 C85 C94 177.2(3) . . . . ?
C96 O8 C97 C98 -172.6(3) . . . . ?
C97 O8 C96 C95 176.5(3) . . . . ?
C99 O10 C90 C89 -177.8(3) . . . . ?
C99 O10 C90 C91 1.6(5) . . . . ?
C100 O11 C101 C102 176.4(7) . . . . ?
C101 O11 C100 C99 -147.2(7) . . . . ?
O13 C108 C109 O14 -60.3(11) . . . . ?
O13 C108 C09B O14B -88.2(17) . . . . ?
O14 C110 C111 O15 66.0(12) . . . . ?
O14B C10B C11B O15B 89.7(19) . . . . ?
C103 C103 C104 C105 1.1(8) 2_656 . . . ?
C103 C104 C105 C106 -1.0(8) . . . . ?
C104 C105 C106 C107 -0.2(8) . . . . ?
C105 C106 C107 O13 -179.0(4) . . . . ?
C105 C106 C107 C103 1.3(7) . . . 2_656 ?
C107 O13 C108 C109 175.7(6) . . . . ?
C107 O13 C108 C09B 175.8(6) . . . . ?
C107 C103 C104 C105 -179.0(4) 2_656 . . . ?
C108 O13 C107 C103 -179.7(4) . . . 2_656 ?
C108 O13 C107 C106 0.5(7) . . . . ?
C109 O14 C110 C111 166.7(12) . . . . ?
C109 C108 C09B O14B 92(3) . . . . ?
C110 O14 C109 C108 171.0(11) . . . . ?
C09B O14B C10B C11B -152(2) . . . . ?
C09B C108 C109 O14 -61(2) . . . . ?
C10B O14B C09B C108 174(2) . . . . ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement. Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 487.7 Ang^3 [6.6%]
Total electron count / cell = 77.2
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 377.5 53.1 ?
2 0.280 -0.001 0.114 16.0 0.0 ?
3 0.328 0.130 0.363 39.0 12.0 ?
4 0.672 0.870 0.637 39.0 12.0 ?
5 0.720 0.001 0.886 16.0 0.0 ?

# end Validation Reply Form
_vrf_PLAT241_n1900               
;
PROBLEM: Check High Ueq as Compared to Neighbors for C101
RESPONSE: Showing disorder that could not be adequately modeled.
;
_vrf_PLAT601_n1900               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 321 A**3
RESPONSE: The solvent-masking procedure in Olex2 was used to remove electronic
contributions from disordered solvent molecules.
;
_database_code_depnum_ccdc_archive 'CCDC 915344'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_n1427
#TrackingRef 'web_deposit_cif_file_2_KarelHartlieb_1355268523.n1427.cif'

_audit_creation_date             2011-11-29
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C66 H58 N8, C44 H60 O14, 8(F6 P)'
_chemical_formula_sum            'C110 H118 F48 N8 O14 P8'
_chemical_formula_weight         2935.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.0951(4)
_cell_length_b                   31.3942(6)
_cell_length_c                   24.2862(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0820(10)
_cell_angle_gamma                90.00
_cell_volume                     15282.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.71
_cell_measurement_theta_min      3.10
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0559 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.9105.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5992
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.096
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            111556
_diffrn_reflns_theta_full        67.11
_diffrn_reflns_theta_max         67.11
_diffrn_reflns_theta_min         1.41
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   microsource
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_voltage           44.68
_reflns_number_gt                19769
_reflns_number_total             25954
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2117
_refine_ls_number_reflns         25954
_refine_ls_number_restraints     2800
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1299P)^2^+31.5913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2620
_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.

Many parts of this structure exhibited disorder and were modeled accordingly.
All PF6 anions that showed disordered were subjected to SADI restraints to
keep P-F and F-F distances reasonable. All F atoms were subjected to tight
rigid bond restraints (esd = 0.005) and similarity restraints (esd = 0.01) to
keep thermal parameters reasonable.

All C, N, and O atoms were subjected to rigid bond and similarity restraints
with the default esd values. Carbon atoms that were split for disorder in the
crown ether macrocycle were refined with group displacement parameters for
each pair. One pair of disordered carbon atoms in the pyridine rings was also
refined with a group displacement parameter. C43A C52A and C58A were refined
with isotropic restraints (esd = 0.01).

Several acetonitrile molecules were located from residual electron density
however we elected to remove their content with a solvent masking procedure
due to a high degree of disorder among them.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
N1 N 0.67270(18) 0.74805(10) 0.96476(13) 0.0328(7) Uani 1 1 d U . .
N2 N 0.68413(17) 0.76840(12) 1.25210(14) 0.0369(8) Uani 1 1 d U . .
N3 N 0.86573(18) 0.60187(11) 1.27382(14) 0.0369(8) Uani 1 1 d U . .
N4 N 0.84746(17) 0.58228(11) 0.98660(14) 0.0349(7) Uani 1 1 d U . .
N5 N 0.8309(2) 0.74217(12) 0.82185(16) 0.0456(9) Uani 1 1 d U A .
N6 N 0.8285(3) 0.73559(19) 0.5365(2) 0.0385(13) Uani 0.772(8) 1 d PU A 1
N7 N 0.6359(3) 0.5754(2) 0.5425(2) 0.0430(14) Uani 0.772(8) 1 d PU A 1
N8 N 0.66575(16) 0.57332(10) 0.83181(13) 0.0313(7) Uani 1 1 d U A .
C1 C 0.6271(2) 0.72810(14) 0.99334(16) 0.0353(9) Uani 1 1 d U . .
H1 H 0.5951 0.7100 0.9745 0.042 Uiso 1 1 calc R . .
C2 C 0.6261(2) 0.73347(13) 1.04920(16) 0.0339(9) Uani 1 1 d U . .
H2 H 0.5940 0.7187 1.0689 0.041 Uiso 1 1 calc R . .
C3 C 0.6720(2) 0.76046(12) 1.07749(16) 0.0304(8) Uani 1 1 d U . .
C4 C 0.7165(3) 0.78189(14) 1.04591(19) 0.0449(11) Uani 1 1 d U . .
H4 H 0.7478 0.8013 1.0631 0.054 Uiso 1 1 calc R . .
C5 C 0.7154(3) 0.77507(14) 0.98960(18) 0.0457(11) Uani 1 1 d U . .
H5 H 0.7458 0.7900 0.9685 0.055 Uiso 1 1 calc R . .
C6 C 0.67459(19) 0.76447(13) 1.13832(16) 0.0314(8) Uani 1 1 d U . .
C7 C 0.6334(2) 0.73982(14) 1.16944(16) 0.0353(9) Uani 1 1 d U . .
H7 H 0.6011 0.7215 1.1514 0.042 Uiso 1 1 calc R . .
C8 C 0.6392(2) 0.74191(15) 1.22596(17) 0.0382(9) Uani 1 1 d U . .
H8 H 0.6116 0.7246 1.2469 0.046 Uiso 1 1 calc R . .
C9 C 0.7233(2) 0.79327(14) 1.22334(18) 0.0388(9) Uani 1 1 d U . .
H9 H 0.7542 0.8120 1.2424 0.047 Uiso 1 1 calc R . .
C10 C 0.7196(2) 0.79211(14) 1.16666(17) 0.0358(9) Uani 1 1 d U . .
H10 H 0.7476 0.8100 1.1468 0.043 Uiso 1 1 calc R . .
C11 C 0.6946(2) 0.76581(15) 1.31379(17) 0.0423(10) Uani 1 1 d U . .
H11A H 0.6513 0.7630 1.3305 0.051 Uiso 1 1 calc R . .
H11B H 0.7173 0.7918 1.3287 0.051 Uiso 1 1 calc R . .
C12 C 0.7376(2) 0.72683(15) 1.32669(16) 0.0378(9) Uani 1 1 d U . .
C13 C 0.7088(2) 0.68667(16) 1.33016(16) 0.0409(10) Uani 1 1 d U . .
H13 H 0.6617 0.6841 1.3296 0.049 Uiso 1 1 calc R . .
C14 C 0.7483(2) 0.65055(15) 1.33446(16) 0.0403(10) Uani 1 1 d U . .
H14 H 0.7282 0.6233 1.3373 0.048 Uiso 1 1 calc R . .
C15 C 0.8181(2) 0.65410(14) 1.33462(16) 0.0374(9) Uani 1 1 d U . .
C16 C 0.8470(2) 0.69388(14) 1.33427(16) 0.0383(9) Uani 1 1 d U . .
H16 H 0.8942 0.6964 1.3369 0.046 Uiso 1 1 calc R . .
C17 C 0.8073(2) 0.73071(15) 1.33009(16) 0.0402(10) Uani 1 1 d U . .
H17 H 0.8275 0.7581 1.3296 0.048 Uiso 1 1 calc R . .
C18 C 0.8594(2) 0.61426(15) 1.33337(17) 0.0417(10) Uani 1 1 d U . .
H18A H 0.8377 0.5910 1.3530 0.050 Uiso 1 1 calc R . .
H18B H 0.9041 0.6194 1.3520 0.050 Uiso 1 1 calc R . .
C19 C 0.8166(2) 0.57945(14) 1.24729(17) 0.0370(9) Uani 1 1 d U . .
H19 H 0.7813 0.5688 1.2673 0.044 Uiso 1 1 calc R . .
C20 C 0.8163(2) 0.57163(13) 1.19163(17) 0.0350(9) Uani 1 1 d U . .
H20 H 0.7816 0.5551 1.1736 0.042 Uiso 1 1 calc R . .
C21 C 0.86673(19) 0.58788(13) 1.16186(17) 0.0323(8) Uani 1 1 d U . .
C22 C 0.9189(2) 0.60962(13) 1.19079(17) 0.0348(9) Uani 1 1 d U . .
H22 H 0.9558 0.6194 1.1720 0.042 Uiso 1 1 calc R . .
C23 C 0.9167(2) 0.61684(14) 1.24677(18) 0.0376(9) Uani 1 1 d U . .
H23 H 0.9514 0.6324 1.2661 0.045 Uiso 1 1 calc R . .
C24 C 0.86342(19) 0.58405(13) 1.10048(17) 0.0325(8) Uani 1 1 d U . .
C25 C 0.8193(2) 0.55561(14) 1.07271(18) 0.0383(9) Uani 1 1 d U . .
H25 H 0.7939 0.5365 1.0930 0.046 Uiso 1 1 calc R . .
C26 C 0.8128(2) 0.55533(14) 1.01594(18) 0.0397(10) Uani 1 1 d U . .
H26 H 0.7832 0.5356 0.9974 0.048 Uiso 1 1 calc R . .
C27 C 0.8916(2) 0.60936(15) 1.01181(18) 0.0408(10) Uani 1 1 d U . .
H27 H 0.9168 0.6278 0.9903 0.049 Uiso 1 1 calc R . .
C28 C 0.9006(2) 0.61068(14) 1.06820(18) 0.0386(9) Uani 1 1 d U . .
H28 H 0.9323 0.6298 1.0855 0.046 Uiso 1 1 calc R . .
C29 C 0.8357(2) 0.58423(15) 0.92480(17) 0.0407(10) Uani 1 1 d U . .
H29A H 0.8140 0.5576 0.9111 0.049 Uiso 1 1 calc R . .
H29B H 0.8789 0.5870 0.9079 0.049 Uiso 1 1 calc R . .
C30 C 0.7919(2) 0.62177(13) 0.90842(15) 0.0332(9) Uani 1 1 d U . .
C31 C 0.7221(2) 0.62092(13) 0.90126(15) 0.0325(8) Uani 1 1 d U A .
C32 C 0.6874(2) 0.65944(13) 0.89947(15) 0.0303(8) Uani 1 1 d U . .
H32 H 0.6400 0.6589 0.8983 0.036 Uiso 1 1 calc R . .
C33 C 0.7194(2) 0.69841(13) 0.89929(15) 0.0331(8) Uani 1 1 d U . .
C34 C 0.7884(2) 0.69919(14) 0.89663(16) 0.0357(9) Uani 1 1 d U . .
C35 C 0.8235(2) 0.66157(14) 0.90322(16) 0.0361(9) Uani 1 1 d U . .
H35 H 0.8708 0.6625 0.9043 0.043 Uiso 1 1 calc R . .
C36 C 0.6766(2) 0.73761(13) 0.90536(16) 0.0360(9) Uani 1 1 d U . .
H36A H 0.6960 0.7620 0.8862 0.043 Uiso 1 1 calc R . .
H36B H 0.6312 0.7324 0.8881 0.043 Uiso 1 1 calc R . .
C37 C 0.8282(3) 0.73919(15) 0.88339(19) 0.0477(11) Uani 1 1 d U . .
H37A H 0.8064 0.7648 0.8975 0.057 Uiso 1 1 calc R . .
H37B H 0.8740 0.7374 0.9013 0.057 Uiso 1 1 calc R . .
C38 C 0.8766(2) 0.71940(16) 0.7973(2) 0.0459(11) Uani 1 1 d U . .
H38 H 0.9085 0.7032 0.8192 0.055 Uiso 1 1 calc R . .
C39 C 0.8783(2) 0.71897(15) 0.74106(19) 0.0428(10) Uani 1 1 d U A .
H39 H 0.9116 0.7029 0.7245 0.051 Uiso 1 1 calc R . .
C40 C 0.8317(3) 0.74172(15) 0.7082(2) 0.0491(12) Uani 1 1 d DU . .
C41 C 0.7854(3) 0.76607(17) 0.7355(2) 0.0643(16) Uani 1 1 d U A .
H41 H 0.7537 0.7831 0.7146 0.077 Uiso 1 1 calc R . .
C42 C 0.7854(3) 0.76554(15) 0.7917(2) 0.0590(14) Uani 1 1 d U . .
H42 H 0.7533 0.7817 0.8096 0.071 Uiso 1 1 calc R A .
C43 C 0.8335(4) 0.7423(3) 0.6486(3) 0.0395(17) Uani 0.772(8) 1 d PDU A 1
C44 C 0.8749(6) 0.7138(3) 0.6223(5) 0.033(2) Uani 0.772(8) 1 d PU A 1
H44 H 0.9055 0.6963 0.6437 0.039 Uiso 0.772(8) 1 calc PR A 1
C45 C 0.8711(4) 0.7112(3) 0.5670(3) 0.0359(17) Uani 0.772(8) 1 d PU A 1
H45 H 0.8991 0.6919 0.5494 0.043 Uiso 0.772(8) 1 calc PR A 1
C46 C 0.7886(4) 0.7640(2) 0.5602(3) 0.0442(16) Uani 0.772(8) 1 d PU A 1
H46 H 0.7591 0.7814 0.5378 0.053 Uiso 0.772(8) 1 calc PR A 1
C47 C 0.7908(4) 0.7676(2) 0.6167(3) 0.0428(17) Uani 0.772(8) 1 d PU A 1
H47 H 0.7629 0.7876 0.6334 0.051 Uiso 0.772(8) 1 calc PR A 1
C48 C 0.8174(4) 0.7266(3) 0.4755(3) 0.0448(17) Uani 0.772(8) 1 d PU A 1
H48A H 0.7968 0.7516 0.4561 0.054 Uiso 0.772(8) 1 calc PR A 1
H48B H 0.8605 0.7205 0.4597 0.054 Uiso 0.772(8) 1 calc PR A 1
C49 C 0.7723(7) 0.6890(4) 0.4687(5) 0.042(2) Uani 0.772(8) 1 d PU A 1
C50 C 0.7972(5) 0.6475(3) 0.4707(3) 0.0416(17) Uani 0.772(8) 1 d PU A 1
H50 H 0.8439 0.6426 0.4716 0.050 Uiso 0.772(8) 1 calc PR A 1
C51 C 0.7536(6) 0.6137(4) 0.4715(5) 0.045(2) Uani 0.772(8) 1 d PU A 1
H51 H 0.7707 0.5855 0.4714 0.054 Uiso 0.772(8) 1 calc PR A 1
C52 C 0.6862(5) 0.6197(3) 0.4724(3) 0.0457(17) Uani 0.772(8) 1 d PU A 1
C53 C 0.6606(6) 0.6600(4) 0.4675(4) 0.044(2) Uani 0.772(8) 1 d PU A 1
H53 H 0.6137 0.6642 0.4654 0.053 Uiso 0.772(8) 1 calc PR A 1
C54 C 0.7030(4) 0.6950(3) 0.4656(2) 0.0453(16) Uani 0.772(8) 1 d PU A 1
H54 H 0.6849 0.7229 0.4623 0.054 Uiso 0.772(8) 1 calc PR A 1
C55 C 0.6394(5) 0.5831(3) 0.4816(3) 0.0502(18) Uani 0.772(8) 1 d PU A 1
H55A H 0.5943 0.5899 0.4647 0.060 Uiso 0.772(8) 1 calc PR A 1
H55B H 0.6554 0.5571 0.4637 0.060 Uiso 0.772(8) 1 calc PR A 1
C56 C 0.6824(5) 0.5510(3) 0.5694(4) 0.0430(17) Uani 0.772(8) 1 d PU A 1
H56 H 0.7141 0.5363 0.5492 0.052 Uiso 0.772(8) 1 calc PR A 1
C57 C 0.6846(6) 0.5472(3) 0.6247(5) 0.040(2) Uani 0.772(8) 1 d PU A 1
H57 H 0.7175 0.5295 0.6431 0.048 Uiso 0.772(8) 1 calc PR A 1
C58 C 0.6385(5) 0.5693(3) 0.6560(4) 0.0358(17) Uani 0.772(8) 1 d PU A 1
C59 C 0.5885(3) 0.5922(3) 0.6267(2) 0.0428(16) Uani 0.772(8) 1 d PU A 1
H59 H 0.5541 0.6052 0.6455 0.051 Uiso 0.772(8) 1 calc PR A 1
C60 C 0.5891(3) 0.5958(2) 0.5701(2) 0.0404(15) Uani 0.772(8) 1 d PU A 1
H60 H 0.5564 0.6129 0.5503 0.049 Uiso 0.772(8) 1 calc PR A 1
C61 C 0.6455(2) 0.56567(15) 0.71869(18) 0.0397(10) Uani 1 1 d U . .
C62 C 0.6931(2) 0.54149(15) 0.74894(19) 0.0414(10) Uani 1 1 d U A .
H62 H 0.7194 0.5217 0.7303 0.050 Uiso 1 1 calc R . .
C63 C 0.7028(2) 0.54561(14) 0.80478(18) 0.0383(9) Uani 1 1 d U . .
H63 H 0.7359 0.5289 0.8247 0.046 Uiso 1 1 calc R A .
C64 C 0.61702(19) 0.59577(13) 0.80465(17) 0.0336(9) Uani 1 1 d U . .
H64 H 0.5901 0.6143 0.8245 0.040 Uiso 1 1 calc R A .
C65 C 0.6056(2) 0.59224(15) 0.74868(18) 0.0385(9) Uani 1 1 d U A .
H65 H 0.5703 0.6079 0.7301 0.046 Uiso 1 1 calc R . .
C66 C 0.6810(2) 0.58015(13) 0.89262(16) 0.0353(9) Uani 1 1 d U . .
H66A H 0.7063 0.5556 0.9087 0.042 Uiso 1 1 calc R A .
H66B H 0.6389 0.5827 0.9113 0.042 Uiso 1 1 calc R . .
O1 O 0.85876(17) 0.72231(10) 1.03718(13) 0.0490(8) Uani 1 1 d U . .
O2 O 0.97856(17) 0.69112(13) 0.99844(15) 0.0591(9) Uani 1 1 d U . .
O3 O 1.00053(18) 0.63802(13) 0.90574(14) 0.0579(9) Uani 1 1 d U . .
O4 O 0.98352(17) 0.65270(11) 0.78847(14) 0.0519(8) Uani 1 1 d U . .
O5 O 1.01227(16) 0.67265(10) 0.67031(13) 0.0459(7) Uani 1 1 d U . .
O6 O 0.94641(16) 0.62734(11) 0.56919(15) 0.0533(8) Uani 1 1 d U . .
O7 O 0.82385(16) 0.60575(11) 0.61599(12) 0.0470(8) Uani 1 1 d U . .
O8 O 0.6441(3) 0.70475(15) 0.7527(2) 0.113(2) Uani 1 1 d U . .
O9 O 0.54325(19) 0.70012(17) 0.82517(17) 0.0806(14) Uani 1 1 d U B .
O10 O 0.5199(2) 0.63788(13) 0.90279(19) 0.0708(11) Uani 1 1 d U . .
O11 O 0.51822(19) 0.66467(14) 1.01809(18) 0.0706(11) Uani 1 1 d U C .
O12 O 0.4881(2) 0.69551(15) 1.12713(19) 0.0784(12) Uani 1 1 d U . .
O13 O 0.56169(18) 0.65880(14) 1.2285(2) 0.0771(13) Uani 1 1 d U C .
O14 O 0.68661(15) 0.63444(10) 1.19287(11) 0.0394(7) Uani 1 1 d U . .
C67 C 0.8413(2) 0.71284(14) 1.08993(18) 0.0399(10) Uani 1 1 d U . .
C68 C 0.8699(2) 0.72951(15) 1.1379(2) 0.0448(10) Uani 1 1 d U . .
H68 H 0.9061 0.7489 1.1369 0.054 Uiso 1 1 calc R . .
C69 C 0.8456(2) 0.71794(14) 1.18891(19) 0.0417(10) Uani 1 1 d U . .
H69 H 0.8663 0.7295 1.2220 0.050 Uiso 1 1 calc R . .
C70 C 0.7925(2) 0.69017(13) 1.19178(17) 0.0350(9) Uani 1 1 d U . .
H70 H 0.7760 0.6832 1.2264 0.042 Uiso 1 1 calc R . .
C71 C 0.76326(19) 0.67245(12) 1.14256(16) 0.0302(8) Uani 1 1 d U . .
C72 C 0.7880(2) 0.68386(13) 1.09107(17) 0.0327(8) Uani 1 1 d U . .
C73 C 0.7598(2) 0.66461(13) 1.04170(16) 0.0324(8) Uani 1 1 d U . .
H73 H 0.7751 0.6727 1.0071 0.039 Uiso 1 1 calc R . .
C74 C 0.7110(2) 0.63483(14) 1.04375(16) 0.0350(9) Uani 1 1 d U . .
H74 H 0.6942 0.6214 1.0106 0.042 Uiso 1 1 calc R . .
C75 C 0.6848(2) 0.62340(14) 1.09430(17) 0.0348(9) Uani 1 1 d U . .
H75 H 0.6504 0.6027 1.0949 0.042 Uiso 1 1 calc R . .
C76 C 0.70953(19) 0.64235(13) 1.14231(16) 0.0314(8) Uani 1 1 d U . .
C77 C 0.9142(3) 0.74943(18) 1.0297(2) 0.0582(13) Uani 1 1 d U . .
H77A H 0.9147 0.7726 1.0574 0.070 Uiso 1 1 calc R . .
H77B H 0.9083 0.7626 0.9926 0.070 Uiso 1 1 calc R . .
C78 C 0.9786(3) 0.7274(2) 1.0349(3) 0.0663(15) Uani 1 1 d U . .
H78A H 1.0144 0.7473 1.0259 0.080 Uiso 1 1 calc R . .
H78B H 0.9880 0.7178 1.0735 0.080 Uiso 1 1 calc R . .
C79 C 1.0444(3) 0.6811(2) 0.9821(2) 0.0601(13) Uani 1 1 d U . .
H79A H 1.0762 0.6804 1.0151 0.072 Uiso 1 1 calc R . .
H79B H 1.0592 0.7036 0.9571 0.072 Uiso 1 1 calc R . .
C80 C 1.0445(3) 0.6394(2) 0.9537(2) 0.0611(14) Uani 1 1 d U . .
H80A H 1.0903 0.6331 0.9436 0.073 Uiso 1 1 calc R . .
H80B H 1.0316 0.6170 0.9796 0.073 Uiso 1 1 calc R . .
C81 C 1.0232(3) 0.60797(19) 0.8676(2) 0.0598(13) Uani 1 1 d U . .
H81A H 1.0190 0.5788 0.8825 0.072 Uiso 1 1 calc R . .
H81B H 1.0709 0.6132 0.8621 0.072 Uiso 1 1 calc R . .
C82 C 0.9828(3) 0.61171(17) 0.8133(2) 0.0562(13) Uani 1 1 d U . .
H82A H 0.9998 0.5907 0.7873 0.067 Uiso 1 1 calc R . .
H82B H 0.9360 0.6041 0.8190 0.067 Uiso 1 1 calc R . .
C83 C 1.0438(2) 0.66524(17) 0.7672(2) 0.0494(11) Uani 1 1 d U . .
H83A H 1.0814 0.6548 0.7922 0.059 Uiso 1 1 calc R . .
H83B H 1.0459 0.6967 0.7669 0.059 Uiso 1 1 calc R . .
C84 C 1.0528(2) 0.64889(15) 0.7092(2) 0.0454(10) Uani 1 1 d U . .
H84A H 1.1002 0.6516 0.7010 0.055 Uiso 1 1 calc R . .
H84B H 1.0403 0.6184 0.7067 0.055 Uiso 1 1 calc R . .
C85 C 1.0339(2) 0.66933(15) 0.61535(19) 0.0442(10) Uani 1 1 d U . .
H85A H 1.0830 0.6727 0.6170 0.053 Uiso 1 1 calc R . .
H85B H 1.0141 0.6931 0.5929 0.053 Uiso 1 1 calc R . .
C86 C 1.0158(2) 0.62786(15) 0.5867(2) 0.0440(10) Uani 1 1 d U . .
H86A H 1.0425 0.6244 0.5543 0.053 Uiso 1 1 calc R . .
H86B H 1.0261 0.6038 0.6122 0.053 Uiso 1 1 calc R . .
C87 C 0.9170(2) 0.58666(16) 0.5675(2) 0.0474(11) Uani 1 1 d U . .
H87A H 0.9521 0.5649 0.5640 0.057 Uiso 1 1 calc R . .
H87B H 0.8852 0.5846 0.5346 0.057 Uiso 1 1 calc R . .
C88 C 0.8813(3) 0.57769(17) 0.6176(2) 0.0508(12) Uani 1 1 d U . .
H88A H 0.8668 0.5475 0.6180 0.061 Uiso 1 1 calc R . .
H88B H 0.9108 0.5831 0.6513 0.061 Uiso 1 1 calc R . .
C89 C 0.8012(2) 0.61814(15) 0.66469(18) 0.0406(10) Uani 1 1 d U . .
C90 C 0.8273(2) 0.60448(16) 0.71556(17) 0.0409(10) Uani 1 1 d U . .
H90 H 0.8624 0.5842 0.7186 0.049 Uiso 1 1 calc R . .
C91 C 0.8003(2) 0.62162(16) 0.76367(18) 0.0447(11) Uani 1 1 d U . .
H91 H 0.8188 0.6132 0.7991 0.054 Uiso 1 1 calc R . .
C92 C 0.7484(3) 0.64989(14) 0.75991(19) 0.0470(11) Uani 1 1 d U B .
H92 H 0.7313 0.6607 0.7926 0.056 Uiso 1 1 calc R . .
C93 C 0.7206(3) 0.66275(16) 0.7092(2) 0.0518(12) Uani 1 1 d U . .
C94 C 0.7462(2) 0.64720(16) 0.66035(19) 0.0468(11) Uani 1 1 d U B .
C95 C 0.7180(3) 0.6611(2) 0.6084(2) 0.0608(14) Uani 1 1 d U . .
H95 H 0.7352 0.6514 0.5752 0.073 Uiso 1 1 calc R B .
C96 C 0.6650(3) 0.6890(2) 0.6072(3) 0.084(2) Uani 1 1 d U B .
H96 H 0.6460 0.6987 0.5725 0.101 Uiso 1 1 calc R . .
C97 C 0.6385(4) 0.7035(3) 0.6550(3) 0.101(3) Uani 1 1 d U . .
H97 H 0.6013 0.7223 0.6525 0.121 Uiso 1 1 calc R B .
C98 C 0.6649(4) 0.6913(2) 0.7047(3) 0.084(2) Uani 1 1 d U B .
C99 C 0.6089(6) 0.7402(3) 0.7670(4) 0.0555(17) Uani 0.510(9) 1 d PU B 1
H99A H 0.6055 0.7608 0.7359 0.067 Uiso 0.510(9) 1 calc PR B 1
H99B H 0.6320 0.7544 0.7994 0.067 Uiso 0.510(9) 1 calc PR B 1
C99A C 0.5638(6) 0.7208(4) 0.7359(5) 0.0555(17) Uani 0.490(9) 1 d PU B 2
H99C H 0.5626 0.7473 0.7137 0.067 Uiso 0.490(9) 1 calc PR B 2
H99D H 0.5379 0.6984 0.7153 0.067 Uiso 0.490(9) 1 calc PR B 2
C100 C 0.5437(4) 0.7266(3) 0.7798(4) 0.111(3) Uani 1 1 d U . .
H10A H 0.5164 0.7521 0.7865 0.133 Uiso 0.510(9) 1 calc PR B 1
H10B H 0.5223 0.7116 0.7474 0.133 Uiso 0.510(9) 1 calc PR B 1
H10C H 0.4964 0.7350 0.7720 0.133 Uiso 0.490(9) 1 calc PR B 2
H10D H 0.5669 0.7527 0.7938 0.133 Uiso 0.490(9) 1 calc PR B 2
C101 C 0.4796(3) 0.6872(2) 0.8354(3) 0.0646(14) Uani 1 1 d U . .
H10E H 0.4491 0.7119 0.8313 0.078 Uiso 1 1 calc R B .
H10F H 0.4643 0.6657 0.8075 0.078 Uiso 1 1 calc R . .
C102 C 0.4760(3) 0.6701(3) 0.8869(3) 0.084(2) Uani 1 1 d U B .
H10G H 0.4302 0.6591 0.8896 0.100 Uiso 1 1 calc R . .
H10H H 0.4826 0.6935 0.9141 0.100 Uiso 1 1 calc R . .
C103 C 0.5021(3) 0.6105(2) 0.9453(3) 0.0705(16) Uani 1 1 d U . .
H10I H 0.5160 0.5811 0.9369 0.085 Uiso 1 1 calc R . .
H10J H 0.4530 0.6107 0.9468 0.085 Uiso 1 1 calc R . .
C104 C 0.5326(3) 0.6230(2) 0.9981(3) 0.0670(15) Uani 1 1 d U . .
H10K H 0.5193 0.6020 1.0257 0.080 Uiso 1 1 calc R . .
H10L H 0.5816 0.6206 0.9964 0.080 Uiso 1 1 calc R . .
C105 C 0.4571(3) 0.6713(3) 1.0369(3) 0.091(2) Uani 1 1 d U . .
H10M H 0.4248 0.6527 1.0156 0.109 Uiso 0.677(11) 1 calc PR C 1
H10N H 0.4440 0.7011 1.0283 0.109 Uiso 0.677(11) 1 calc PR C 1
H10O H 0.4284 0.6801 1.0040 0.109 Uiso 0.323(11) 1 calc PR C 2
H10P H 0.4411 0.6427 1.0469 0.109 Uiso 0.323(11) 1 calc PR C 2
C106 C 0.4496(4) 0.6640(4) 1.0962(4) 0.071(2) Uani 0.677(11) 1 d PU C 1
H10Q H 0.4020 0.6663 1.1040 0.085 Uiso 0.677(11) 1 calc PR C 1
H10R H 0.4656 0.6351 1.1068 0.085 Uiso 0.677(11) 1 calc PR C 1
C206 C 0.4435(9) 0.6916(8) 1.0688(10) 0.071(2) Uani 0.323(11) 1 d PU C 2
H20A H 0.3981 0.6830 1.0777 0.085 Uiso 0.323(11) 1 calc PR C 2
H20B H 0.4396 0.7206 1.0530 0.085 Uiso 0.323(11) 1 calc PR C 2
C107 C 0.4704(3) 0.6948(2) 1.1803(3) 0.0789(17) Uani 1 1 d U C .
H10S H 0.4211 0.6968 1.1790 0.095 Uiso 1 1 calc R . .
H10T H 0.4881 0.7212 1.1983 0.095 Uiso 1 1 calc R . .
C108 C 0.4912(3) 0.6575(3) 1.2186(3) 0.0844(19) Uani 1 1 d U . .
H10U H 0.4696 0.6601 1.2538 0.101 Uiso 1 1 calc R C .
H10V H 0.4774 0.6302 1.2010 0.101 Uiso 1 1 calc R . .
C109 C 0.5918(3) 0.61858(17) 1.2415(2) 0.0535(12) Uani 1 1 d U . .
H10W H 0.5569 0.5971 1.2472 0.064 Uiso 1 1 calc R C .
H10X H 0.6208 0.6209 1.2761 0.064 Uiso 1 1 calc R . .
C110 C 0.6317(3) 0.60507(16) 1.1961(2) 0.0497(12) Uani 1 1 d U C .
H11C H 0.6488 0.5758 1.2030 0.060 Uiso 1 1 calc R . .
H11D H 0.6037 0.6051 1.1609 0.060 Uiso 1 1 calc R . .
P1 P 1.01069(7) 0.79048(5) 0.87435(6) 0.0532(3) Uani 1 1 d U . .
F1 F 1.08241(15) 0.77332(11) 0.89714(13) 0.0659(8) Uani 1 1 d U . .
F2 F 1.02396(17) 0.77109(11) 0.81524(13) 0.0660(8) Uani 1 1 d U . .
F3 F 0.93910(16) 0.80659(11) 0.85132(16) 0.0715(9) Uani 1 1 d U . .
F4 F 0.9982(2) 0.80850(13) 0.93396(15) 0.0857(11) Uani 1 1 d U . .
F5 F 0.97911(16) 0.74563(11) 0.89075(14) 0.0672(8) Uani 1 1 d U . .
F6 F 1.04269(17) 0.83475(10) 0.85834(14) 0.0695(9) Uani 1 1 d U . .
P2 P 0.52380(7) 0.82406(4) 0.92422(5) 0.0519(3) Uani 1 1 d U . .
F7 F 0.50465(15) 0.83927(10) 0.86203(12) 0.0610(8) Uani 1 1 d U . .
F8 F 0.44996(17) 0.83167(14) 0.93792(14) 0.0834(11) Uani 1 1 d U . .
F9 F 0.5432(2) 0.80896(11) 0.98620(13) 0.0821(11) Uani 1 1 d U . .
F10 F 0.5998(2) 0.81727(15) 0.90763(17) 0.0965(13) Uani 1 1 d U . .
F11 F 0.5099(3) 0.77679(12) 0.90699(16) 0.1172(17) Uani 1 1 d U . .
F12 F 0.5418(2) 0.87130(11) 0.94054(16) 0.0798(10) Uani 1 1 d U . .
P3 P 0.40238(6) 0.64100(4) 0.66343(6) 0.0491(3) Uani 1 1 d U . .
F13 F 0.4270(2) 0.60742(15) 0.61960(19) 0.1117(16) Uani 1 1 d U . .
F14 F 0.35267(14) 0.66148(10) 0.61667(12) 0.0591(7) Uani 1 1 d U . .
F15 F 0.3832(2) 0.67653(13) 0.70508(14) 0.0888(12) Uani 1 1 d U . .
F16 F 0.45354(16) 0.62080(11) 0.70999(15) 0.0732(9) Uani 1 1 d U . .
F17 F 0.3458(2) 0.61139(17) 0.6808(2) 0.1273(19) Uani 1 1 d U . .
F18 F 0.46053(18) 0.67076(16) 0.64498(18) 0.0978(13) Uani 1 1 d U . .
P4 P 0.2713(2) 0.65488(15) 0.93431(16) 0.0675(12) Uani 0.678(6) 1 d PDU D 1
F19 F 0.2851(3) 0.6586(2) 0.8710(2) 0.0769(18) Uani 0.678(6) 1 d PDU D 1
F20 F 0.2228(4) 0.6948(2) 0.9286(3) 0.0626(18) Uani 0.678(6) 1 d PDU D 1
F21 F 0.2605(4) 0.6511(3) 0.9982(2) 0.104(2) Uani 0.678(6) 1 d PDU D 1
F22 F 0.3241(4) 0.6165(3) 0.9398(4) 0.106(2) Uani 0.678(6) 1 d PDU D 1
F23 F 0.2126(3) 0.6222(2) 0.9197(2) 0.0725(17) Uani 0.678(6) 1 d PDU D 1
F24 F 0.3325(3) 0.6861(2) 0.9487(3) 0.102(2) Uani 0.678(6) 1 d PDU D 1
P4A P 0.2632(4) 0.6462(2) 0.9245(3) 0.0482(17) Uani 0.322(6) 1 d PDU D 2
F19A F 0.3071(5) 0.6821(3) 0.9000(6) 0.075(3) Uani 0.322(6) 1 d PDU D 2
F20A F 0.2110(8) 0.6833(5) 0.9362(8) 0.071(4) Uani 0.322(6) 1 d PDU D 2
F21A F 0.2157(7) 0.6119(5) 0.9457(8) 0.097(4) Uani 0.322(6) 1 d PDU D 2
F22A F 0.3168(7) 0.6111(3) 0.9138(6) 0.068(3) Uani 0.322(6) 1 d PDU D 2
F23A F 0.2274(8) 0.6408(4) 0.8651(5) 0.103(4) Uani 0.322(6) 1 d PDU D 2
F24A F 0.2977(7) 0.6529(4) 0.9833(5) 0.085(3) Uani 0.322(6) 1 d PDU D 2
P5 P 0.52696(7) 0.48674(4) 0.84676(6) 0.0577(4) Uani 1 1 d DU . .
F25 F 0.5590(3) 0.4956(3) 0.7905(2) 0.0718(18) Uani 0.619(11) 1 d PDU E 1
F26 F 0.5139(4) 0.5362(2) 0.8525(5) 0.092(2) Uani 0.619(11) 1 d PDU E 1
F27 F 0.4982(5) 0.4777(4) 0.9045(3) 0.114(3) Uani 0.619(11) 1 d PDU E 1
F28 F 0.5440(5) 0.4381(2) 0.8412(5) 0.105(3) Uani 0.619(11) 1 d PDU E 1
F29 F 0.4560(5) 0.4805(5) 0.8134(6) 0.080(3) Uani 0.619(11) 1 d PDU E 1
F30 F 0.5991(5) 0.4931(5) 0.8788(6) 0.081(3) Uani 0.619(11) 1 d PDU E 1
F27A F 0.4902(7) 0.5035(5) 0.8975(5) 0.096(3) Uani 0.381(11) 1 d PDU E 2
F28A F 0.5292(8) 0.4410(3) 0.8725(6) 0.088(3) Uani 0.381(11) 1 d PDU E 2
F25A F 0.5531(7) 0.4687(6) 0.7923(5) 0.098(3) Uani 0.381(11) 1 d PDU E 2
F26A F 0.5178(6) 0.5322(4) 0.8184(7) 0.094(3) Uani 0.381(11) 1 d PDU E 2
F30A F 0.5971(8) 0.4993(8) 0.8723(11) 0.085(4) Uani 0.381(11) 1 d PDU E 2
F29A F 0.4533(8) 0.4749(8) 0.8191(11) 0.087(4) Uani 0.381(11) 1 d PDU E 2
P6 P 1.03667(9) 0.49567(5) 0.67213(7) 0.0718(5) Uani 1 1 d DU . .
F31 F 1.0650(5) 0.5308(4) 0.6299(6) 0.103(3) Uani 0.392(7) 1 d PDU F 1
F32 F 1.0170(8) 0.5282(4) 0.7110(5) 0.108(3) Uani 0.392(7) 1 d PDU F 1
F33 F 1.0166(9) 0.4562(4) 0.7028(6) 0.100(4) Uani 0.392(7) 1 d PDU F 1
F34 F 1.0644(7) 0.4628(4) 0.6251(5) 0.116(4) Uani 0.392(7) 1 d PDU F 1
F35 F 0.9686(6) 0.4982(5) 0.6379(6) 0.094(4) Uani 0.392(7) 1 d PDU F 1
F36 F 1.1143(5) 0.4916(3) 0.6965(5) 0.091(3) Uani 0.392(7) 1 d PDU F 1
F31A F 1.0549(5) 0.54357(18) 0.6700(5) 0.116(3) Uani 0.608(7) 1 d PDU F 2
F32A F 0.9681(4) 0.5107(3) 0.7021(3) 0.107(2) Uani 0.608(7) 1 d PDU F 2
F33A F 1.0113(5) 0.4480(2) 0.6785(4) 0.088(3) Uani 0.608(7) 1 d PDU F 2
F34A F 1.0965(4) 0.4799(2) 0.6457(4) 0.092(2) Uani 0.608(7) 1 d PDU F 2
F35A F 0.9884(5) 0.4993(3) 0.6176(3) 0.086(2) Uani 0.608(7) 1 d PDU F 2
F36A F 1.0698(4) 0.4914(2) 0.7341(3) 0.097(2) Uani 0.608(7) 1 d PDU F 2
P7 P 0.60888(16) 0.84435(9) 0.65884(18) 0.0606(9) Uani 0.663(7) 1 d PDU G 1
F37 F 0.6501(3) 0.88700(19) 0.6669(4) 0.100(2) Uani 0.663(7) 1 d PDU G 1
F38 F 0.5655(4) 0.8586(3) 0.7083(3) 0.093(2) Uani 0.663(7) 1 d PDU G 1
F39 F 0.5644(4) 0.80241(17) 0.6546(3) 0.091(2) Uani 0.663(7) 1 d PDU G 1
F40 F 0.6506(3) 0.8295(2) 0.6106(3) 0.101(2) Uani 0.663(7) 1 d PDU G 1
F41 F 0.5562(4) 0.8673(3) 0.6160(3) 0.0624(17) Uani 0.663(7) 1 d PDU G 1
F42 F 0.6608(3) 0.82142(19) 0.7016(3) 0.089(2) Uani 0.663(7) 1 d PDU G 1
P7A P 0.6000(3) 0.8400(2) 0.6855(4) 0.0655(17) Uani 0.337(7) 1 d PDU G 2
F37A F 0.5715(9) 0.8744(5) 0.7258(7) 0.102(4) Uani 0.337(7) 1 d PDU G 2
F38A F 0.5341(5) 0.8149(4) 0.6888(6) 0.083(3) Uani 0.337(7) 1 d PDU G 2
F39A F 0.6237(7) 0.8056(4) 0.6434(5) 0.097(3) Uani 0.337(7) 1 d PDU G 2
F40A F 0.6650(5) 0.8673(5) 0.6823(7) 0.109(3) Uani 0.337(7) 1 d PDU G 2
F41A F 0.5663(9) 0.8667(6) 0.6349(7) 0.077(4) Uani 0.337(7) 1 d PDU G 2
F42A F 0.6352(5) 0.8141(4) 0.7343(5) 0.073(3) Uani 0.337(7) 1 d PDU G 2
P8 P 1.0000 1.0000 1.0000 0.1098(11) Uani 1 2 d SU . .
F43 F 1.0713(3) 0.99999(17) 0.9764(2) 0.1268(18) Uani 1 1 d U . .
F44 F 0.9942(3) 0.94977(16) 0.9918(2) 0.1169(15) Uani 1 1 d U . .
F45 F 0.9661(3) 1.00723(17) 0.9392(2) 0.1261(18) Uani 1 1 d U . .
P9 P 1.0000 0.5000 1.0000 0.0606(5) Uani 1 2 d SU . .
F46 F 1.0603(2) 0.51188(14) 0.96466(19) 0.0975(13) Uani 1 1 d U . .
F47 F 0.99418(19) 0.45584(11) 0.96817(17) 0.0822(10) Uani 1 1 d U . .
F48 F 0.9501(2) 0.52110(13) 0.95423(16) 0.0934(13) Uani 1 1 d U . .
N6A N 0.8014(9) 0.7163(7) 0.5264(7) 0.036(4) Uani 0.228(8) 1 d P A 2
N7A N 0.6383(11) 0.5459(7) 0.5501(8) 0.044(5) Uani 0.228(8) 1 d P A 2
C43A C 0.8148(16) 0.7332(10) 0.6475(7) 0.0395(17) Uani 0.228(8) 1 d PDU A 2
C44A C 0.8561(17) 0.7030(13) 0.6145(16) 0.031(7) Uani 0.228(8) 1 d P A 2
H44A H 0.8896 0.6869 0.6346 0.037 Uiso 0.228(8) 1 calc PR A 2
C45A C 0.8494(10) 0.6970(8) 0.5576(9) 0.024(5) Uani 0.228(8) 1 d P A 2
H45A H 0.8797 0.6787 0.5408 0.029 Uiso 0.228(8) 1 calc PR A 2
C46A C 0.7604(12) 0.7441(8) 0.5478(8) 0.038(5) Uani 0.228(8) 1 d P A 2
H46A H 0.7266 0.7576 0.5246 0.046 Uiso 0.228(8) 1 calc PR A 2
C47A C 0.7666(12) 0.7536(8) 0.6034(9) 0.032(5) Uani 0.228(8) 1 d P A 2
H47A H 0.7380 0.7752 0.6157 0.038 Uiso 0.228(8) 1 calc PR A 2
C48A C 0.7915(16) 0.7043(15) 0.4671(14) 0.039(8) Uani 0.228(8) 1 d P A 2
H48C H 0.8352 0.7005 0.4514 0.047 Uiso 0.228(8) 1 calc PR A 2
H48D H 0.7668 0.7271 0.4462 0.047 Uiso 0.228(8) 1 calc PR A 2
C49A C 0.7511(15) 0.6620(13) 0.4625(9) 0.055(7) Uani 0.228(8) 1 d P A 2
C50A C 0.7820(16) 0.6218(14) 0.4685(13) 0.035(9) Uani 0.228(8) 1 d P A 2
H50A H 0.8292 0.6199 0.4698 0.042 Uiso 0.228(8) 1 calc PR A 2
C51A C 0.7465(13) 0.5868(13) 0.4724(9) 0.056(7) Uani 0.228(8) 1 d P A 2
H51A H 0.7692 0.5603 0.4762 0.067 Uiso 0.228(8) 1 calc PR A 2
C52A C 0.6761(13) 0.5871(8) 0.4712(8) 0.036(5) Uani 0.228(8) 1 d PU A 2
C53A C 0.6464(16) 0.6246(9) 0.4637(9) 0.050(7) Uani 0.228(8) 1 d P A 2
H53A H 0.5991 0.6255 0.4601 0.060 Uiso 0.228(8) 1 calc PR A 2
C54A C 0.6838(18) 0.6656(17) 0.4609(19) 0.048(11) Uani 0.228(8) 1 d P A 2
H54A H 0.6618 0.6923 0.4581 0.057 Uiso 0.228(8) 1 calc PR A 2
C55A C 0.6371(15) 0.5477(10) 0.4868(8) 0.070(9) Uani 0.228(8) 1 d P A 2
H55C H 0.6578 0.5217 0.4725 0.085 Uiso 0.228(8) 1 calc PR A 2
H55D H 0.5905 0.5494 0.4707 0.085 Uiso 0.228(8) 1 calc PR A 2
C56A C 0.6874(16) 0.5302(10) 0.5784(10) 0.049(7) Uani 0.228(8) 1 d P A 2
H56A H 0.7220 0.5162 0.5607 0.059 Uiso 0.228(8) 1 calc PR A 2
C57A C 0.691(2) 0.5334(12) 0.6358(13) 0.042(9) Uani 0.228(8) 1 d P A 2
H57A H 0.7278 0.5220 0.6575 0.051 Uiso 0.228(8) 1 calc PR A 2
C58A C 0.6398(15) 0.5532(8) 0.6605(11) 0.024(6) Uani 0.228(8) 1 d PU A 2
C59A C 0.5851(12) 0.5645(7) 0.6305(10) 0.046(6) Uani 0.228(8) 1 d P A 2
H59A H 0.5467 0.5732 0.6483 0.055 Uiso 0.228(8) 1 calc PR A 2
C60A C 0.5832(12) 0.5637(7) 0.5722(8) 0.049(6) Uani 0.228(8) 1 d P A 2
H60A H 0.5466 0.5748 0.5497 0.058 Uiso 0.228(8) 1 calc PR A 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
N1 0.044(2) 0.0262(17) 0.0287(16) 0.0002(13) 0.0070(14) 0.0036(14)
N2 0.0368(19) 0.045(2) 0.0279(17) -0.0081(14) -0.0054(14) 0.0080(16)
N3 0.0386(19) 0.0371(19) 0.0342(18) -0.0010(14) -0.0034(15) 0.0041(15)
N4 0.0324(18) 0.0381(19) 0.0340(17) -0.0055(14) 0.0013(14) 0.0085(15)
N5 0.059(2) 0.0312(19) 0.050(2) -0.0096(16) 0.0237(18) -0.0149(17)
N6 0.044(3) 0.039(3) 0.032(3) 0.009(2) -0.006(2) -0.002(2)
N7 0.040(3) 0.049(4) 0.039(3) -0.006(2) -0.001(2) -0.012(2)
N8 0.0328(18) 0.0307(17) 0.0312(17) -0.0020(13) 0.0087(13) -0.0062(14)
C1 0.031(2) 0.046(2) 0.0285(19) -0.0034(17) -0.0006(16) -0.0002(18)
C2 0.035(2) 0.040(2) 0.0270(19) -0.0002(16) 0.0026(16) 0.0053(17)
C3 0.034(2) 0.0270(19) 0.0295(19) -0.0029(15) 0.0002(15) 0.0080(16)
C4 0.059(3) 0.036(2) 0.041(2) -0.0102(19) 0.013(2) -0.009(2)
C5 0.067(3) 0.036(2) 0.037(2) -0.0063(18) 0.020(2) -0.010(2)
C6 0.031(2) 0.031(2) 0.0325(19) -0.0020(16) 0.0019(16) 0.0093(16)
C7 0.035(2) 0.042(2) 0.0274(19) -0.0037(17) -0.0035(16) 0.0028(18)
C8 0.033(2) 0.049(3) 0.032(2) -0.0038(18) -0.0013(17) 0.0028(18)
C9 0.038(2) 0.039(2) 0.038(2) -0.0041(18) -0.0079(18) 0.0013(18)
C10 0.033(2) 0.040(2) 0.034(2) -0.0038(17) -0.0017(17) 0.0059(17)
C11 0.047(3) 0.053(3) 0.025(2) -0.0095(18) -0.0071(18) 0.005(2)
C12 0.040(2) 0.052(2) 0.0210(18) -0.0074(17) -0.0062(16) 0.0035(19)
C13 0.038(2) 0.060(3) 0.0237(19) -0.0068(19) -0.0020(17) 0.000(2)
C14 0.050(2) 0.048(2) 0.0219(19) -0.0046(17) 0.0000(18) -0.005(2)
C15 0.040(2) 0.047(2) 0.0240(19) -0.0044(17) -0.0066(17) 0.0049(19)
C16 0.039(2) 0.046(2) 0.029(2) -0.0036(18) -0.0083(17) 0.0023(18)
C17 0.044(2) 0.049(2) 0.026(2) -0.0075(18) -0.0078(17) -0.0016(19)
C18 0.051(3) 0.042(2) 0.031(2) -0.0025(18) -0.0057(19) 0.005(2)
C19 0.038(2) 0.037(2) 0.035(2) -0.0014(17) -0.0013(17) 0.0001(18)
C20 0.036(2) 0.031(2) 0.036(2) -0.0024(17) -0.0058(17) 0.0013(17)
C21 0.028(2) 0.031(2) 0.036(2) -0.0007(16) -0.0030(16) 0.0084(16)
C22 0.031(2) 0.035(2) 0.037(2) 0.0018(17) -0.0056(16) 0.0062(17)
C23 0.033(2) 0.036(2) 0.043(2) -0.0031(18) -0.0086(18) 0.0067(17)
C24 0.027(2) 0.032(2) 0.038(2) -0.0039(16) -0.0008(16) 0.0100(16)
C25 0.040(2) 0.034(2) 0.041(2) -0.0045(18) 0.0021(18) -0.0005(18)
C26 0.040(2) 0.034(2) 0.044(2) -0.0043(18) -0.0009(19) 0.0037(18)
C27 0.032(2) 0.050(3) 0.042(2) -0.004(2) 0.0107(18) 0.0028(19)
C28 0.028(2) 0.044(2) 0.044(2) -0.0044(19) 0.0028(17) 0.0028(18)
C29 0.044(2) 0.049(3) 0.030(2) -0.0063(18) 0.0087(18) 0.009(2)
C30 0.036(2) 0.042(2) 0.0222(18) -0.0056(16) 0.0055(16) 0.0030(17)
C31 0.040(2) 0.037(2) 0.0216(18) 0.0008(15) 0.0065(16) -0.0013(17)
C32 0.033(2) 0.036(2) 0.0227(18) -0.0009(15) 0.0055(15) -0.0011(16)
C33 0.041(2) 0.035(2) 0.0241(18) -0.0040(16) 0.0082(16) 0.0000(17)
C34 0.040(2) 0.041(2) 0.0271(19) -0.0091(17) 0.0079(17) -0.0101(18)
C35 0.038(2) 0.044(2) 0.0274(19) -0.0089(17) 0.0087(17) -0.0032(18)
C36 0.046(2) 0.034(2) 0.0285(19) -0.0007(16) 0.0061(17) 0.0029(18)
C37 0.057(3) 0.044(3) 0.044(2) -0.016(2) 0.017(2) -0.017(2)
C38 0.041(2) 0.053(3) 0.045(2) -0.013(2) 0.013(2) -0.013(2)
C39 0.043(2) 0.042(2) 0.046(2) -0.0020(19) 0.0139(19) -0.0054(19)
C40 0.069(3) 0.035(2) 0.046(2) 0.0096(19) 0.029(2) 0.004(2)
C41 0.088(4) 0.047(3) 0.062(3) 0.021(2) 0.038(3) 0.024(3)
C42 0.089(4) 0.031(2) 0.062(3) 0.007(2) 0.046(3) 0.009(2)
C43 0.040(5) 0.035(4) 0.046(2) 0.020(2) 0.020(2) -0.002(3)
C44 0.033(6) 0.034(5) 0.032(4) 0.007(3) 0.002(4) 0.001(4)
C45 0.031(4) 0.040(4) 0.036(3) 0.004(3) -0.002(3) -0.005(3)
C46 0.044(4) 0.036(3) 0.051(4) 0.002(3) -0.009(3) 0.002(3)
C47 0.043(4) 0.037(4) 0.047(4) -0.003(3) -0.002(3) 0.004(3)
C48 0.051(4) 0.049(4) 0.033(3) 0.009(3) -0.007(3) -0.007(3)
C49 0.041(6) 0.057(6) 0.026(4) 0.009(4) -0.006(4) -0.006(4)
C50 0.047(5) 0.055(4) 0.022(3) 0.002(3) -0.003(3) -0.005(4)
C51 0.046(6) 0.057(5) 0.030(4) -0.001(4) -0.005(5) -0.005(6)
C52 0.050(4) 0.059(4) 0.027(3) 0.003(3) -0.007(3) -0.015(4)
C53 0.042(6) 0.059(6) 0.030(5) 0.011(4) -0.009(4) -0.004(5)
C54 0.051(4) 0.052(4) 0.032(3) 0.012(3) -0.005(3) -0.007(3)
C55 0.052(5) 0.061(5) 0.037(3) 0.000(3) -0.006(3) -0.017(4)
C56 0.041(4) 0.048(5) 0.039(4) -0.005(4) -0.001(3) -0.003(4)
C57 0.039(4) 0.041(6) 0.040(5) 0.000(4) 0.004(4) -0.003(4)
C58 0.033(4) 0.035(5) 0.040(3) -0.004(4) 0.003(2) -0.006(4)
C59 0.027(3) 0.060(5) 0.040(3) -0.003(3) -0.002(2) -0.002(3)
C60 0.031(3) 0.049(4) 0.040(3) 0.002(3) -0.006(2) -0.003(3)
C61 0.029(2) 0.055(3) 0.035(2) -0.0128(19) 0.0052(16) -0.0105(19)
C62 0.038(2) 0.043(2) 0.044(2) -0.0151(19) 0.0092(19) 0.0002(19)
C63 0.040(2) 0.035(2) 0.041(2) -0.0008(18) 0.0053(18) 0.0028(18)
C64 0.0243(19) 0.037(2) 0.039(2) -0.0021(17) 0.0046(16) -0.0035(16)
C65 0.027(2) 0.048(3) 0.040(2) -0.0003(19) 0.0000(17) 0.0001(18)
C66 0.041(2) 0.037(2) 0.0284(19) 0.0015(16) 0.0045(17) -0.0019(18)
O1 0.058(2) 0.0476(18) 0.0436(17) -0.0065(14) 0.0197(15) -0.0142(15)
O2 0.0402(18) 0.078(3) 0.061(2) -0.0094(18) 0.0145(16) -0.0157(17)
O3 0.051(2) 0.074(2) 0.0487(19) 0.0004(17) 0.0064(16) 0.0091(18)
O4 0.054(2) 0.055(2) 0.0475(18) 0.0006(15) 0.0074(15) -0.0095(16)
O5 0.0484(18) 0.0436(18) 0.0460(17) 0.0042(14) 0.0042(14) 0.0021(14)
O6 0.0392(18) 0.051(2) 0.068(2) 0.0019(16) -0.0047(16) 0.0047(15)
O7 0.0446(18) 0.067(2) 0.0299(15) -0.0012(14) 0.0064(13) 0.0146(16)
O8 0.163(5) 0.066(3) 0.125(4) 0.050(3) 0.110(4) 0.062(3)
O9 0.044(2) 0.136(4) 0.063(2) 0.036(2) 0.0144(18) 0.037(2)
O10 0.068(3) 0.057(2) 0.092(3) 0.023(2) 0.034(2) -0.0035(19)
O11 0.050(2) 0.081(3) 0.080(3) -0.019(2) -0.0061(19) -0.012(2)
O12 0.064(2) 0.088(3) 0.081(3) -0.035(2) -0.008(2) 0.001(2)
O13 0.0340(19) 0.076(3) 0.121(4) -0.023(2) 0.009(2) -0.0058(18)
O14 0.0408(16) 0.0465(17) 0.0315(15) 0.0021(13) 0.0069(12) -0.0061(13)
C67 0.044(2) 0.034(2) 0.043(2) -0.0059(18) 0.0119(19) 0.0033(18)
C68 0.044(3) 0.041(2) 0.050(3) -0.005(2) 0.008(2) -0.007(2)
C69 0.038(2) 0.041(2) 0.044(2) -0.0086(19) -0.0052(19) -0.0012(19)
C70 0.032(2) 0.037(2) 0.036(2) -0.0011(17) 0.0006(17) 0.0063(17)
C71 0.029(2) 0.030(2) 0.0313(19) 0.0014(15) 0.0010(15) 0.0075(15)
C72 0.031(2) 0.032(2) 0.035(2) 0.0010(16) 0.0055(16) 0.0100(16)
C73 0.033(2) 0.037(2) 0.0286(19) 0.0016(16) 0.0085(16) 0.0067(17)
C74 0.034(2) 0.043(2) 0.0279(19) 0.0006(17) -0.0007(16) 0.0038(18)
C75 0.028(2) 0.042(2) 0.034(2) 0.0035(17) 0.0010(16) -0.0014(17)
C76 0.029(2) 0.034(2) 0.0308(19) 0.0043(16) 0.0019(15) 0.0061(16)
C77 0.070(3) 0.063(3) 0.043(3) -0.003(2) 0.015(2) -0.021(3)
C78 0.049(3) 0.076(4) 0.074(4) -0.009(3) 0.003(3) -0.027(3)
C79 0.039(3) 0.082(4) 0.061(3) 0.004(3) 0.010(2) -0.014(3)
C80 0.042(3) 0.081(4) 0.060(3) 0.013(3) 0.007(2) 0.005(3)
C81 0.057(3) 0.066(3) 0.057(3) 0.004(2) 0.010(2) 0.004(3)
C82 0.057(3) 0.055(3) 0.056(3) -0.002(2) 0.003(2) -0.013(2)
C83 0.048(3) 0.049(3) 0.051(3) -0.004(2) -0.001(2) -0.010(2)
C84 0.044(3) 0.043(3) 0.050(3) 0.004(2) 0.004(2) -0.001(2)
C85 0.044(3) 0.046(3) 0.042(2) 0.007(2) 0.0033(19) 0.000(2)
C86 0.036(2) 0.044(2) 0.051(3) 0.005(2) -0.001(2) 0.0009(19)
C87 0.040(2) 0.055(3) 0.048(3) -0.008(2) 0.005(2) 0.006(2)
C88 0.057(3) 0.054(3) 0.042(3) 0.007(2) 0.008(2) 0.017(2)
C89 0.034(2) 0.054(3) 0.034(2) -0.0005(19) 0.0084(17) 0.0000(19)
C90 0.035(2) 0.055(3) 0.034(2) -0.0039(19) 0.0042(17) -0.004(2)
C91 0.048(3) 0.057(3) 0.029(2) -0.0039(19) 0.0067(19) -0.017(2)
C92 0.065(3) 0.037(2) 0.043(2) -0.0104(19) 0.028(2) -0.020(2)
C93 0.061(3) 0.045(3) 0.053(3) 0.010(2) 0.029(2) 0.000(2)
C94 0.045(3) 0.057(3) 0.040(2) 0.008(2) 0.0140(19) 0.012(2)
C95 0.052(3) 0.084(4) 0.048(3) 0.010(3) 0.012(2) 0.023(3)
C96 0.065(4) 0.105(5) 0.083(4) 0.033(4) 0.021(3) 0.033(4)
C97 0.094(5) 0.097(5) 0.119(5) 0.055(4) 0.062(4) 0.060(4)
C98 0.108(5) 0.063(4) 0.089(4) 0.035(3) 0.069(4) 0.035(3)
C99 0.069(4) 0.047(4) 0.050(4) 0.006(3) 0.004(3) 0.023(3)
C99A 0.069(4) 0.047(4) 0.050(4) 0.006(3) 0.004(3) 0.023(3)
C100 0.079(4) 0.149(7) 0.107(5) 0.077(5) 0.018(4) 0.063(5)
C101 0.044(3) 0.074(4) 0.074(4) -0.014(3) -0.012(3) 0.005(3)
C102 0.035(3) 0.113(5) 0.105(5) 0.015(4) 0.021(3) 0.005(3)
C103 0.083(4) 0.063(3) 0.069(3) 0.000(3) 0.024(3) -0.020(3)
C104 0.054(3) 0.064(3) 0.083(4) 0.012(3) 0.000(3) -0.008(3)
C105 0.064(4) 0.138(7) 0.070(4) -0.029(4) 0.001(3) -0.005(4)
C106 0.043(4) 0.079(6) 0.089(5) -0.020(4) -0.006(4) -0.005(4)
C206 0.043(4) 0.079(6) 0.089(5) -0.020(4) -0.006(4) -0.005(4)
C107 0.041(3) 0.085(4) 0.111(4) -0.026(4) 0.006(3) 0.008(3)
C108 0.044(3) 0.107(5) 0.101(5) -0.023(4) 0.000(3) -0.013(3)
C109 0.051(3) 0.059(3) 0.051(3) -0.006(2) 0.009(2) -0.012(2)
C110 0.056(3) 0.050(3) 0.045(3) -0.002(2) 0.016(2) -0.015(2)
P1 0.0489(7) 0.0580(8) 0.0534(7) -0.0084(6) 0.0093(6) -0.0144(6)
F1 0.0511(16) 0.075(2) 0.071(2) 0.0003(16) -0.0039(14) -0.0206(15)
F2 0.074(2) 0.067(2) 0.0572(17) -0.0129(15) 0.0052(15) -0.0041(16)
F3 0.0544(17) 0.064(2) 0.096(2) -0.0024(17) 0.0040(16) -0.0055(15)
F4 0.102(3) 0.095(3) 0.063(2) -0.0193(18) 0.0281(19) -0.017(2)
F5 0.0576(18) 0.0656(19) 0.078(2) 0.0043(16) -0.0003(15) -0.0172(15)
F6 0.072(2) 0.0606(18) 0.076(2) -0.0053(16) 0.0062(17) -0.0224(16)
P2 0.0628(8) 0.0399(6) 0.0494(7) 0.0029(5) -0.0213(6) 0.0048(6)
F7 0.0553(17) 0.0702(19) 0.0547(16) 0.0174(14) -0.0143(13) 0.0002(15)
F8 0.0608(19) 0.125(3) 0.062(2) 0.021(2) -0.0094(15) -0.0148(19)
F9 0.124(3) 0.069(2) 0.0492(17) -0.0009(15) -0.0235(18) 0.033(2)
F10 0.084(2) 0.120(3) 0.082(2) 0.008(2) -0.0143(19) 0.054(2)
F11 0.237(5) 0.0513(19) 0.062(2) -0.0027(16) 0.001(3) -0.026(3)
F12 0.098(3) 0.0535(18) 0.085(2) -0.0084(16) -0.013(2) -0.0131(18)
P3 0.0335(6) 0.0440(7) 0.0681(8) 0.0027(6) -0.0089(5) 0.0033(5)
F13 0.125(3) 0.101(3) 0.101(3) -0.041(2) -0.046(2) 0.054(3)
F14 0.0442(15) 0.073(2) 0.0589(17) 0.0044(14) -0.0041(13) 0.0134(14)
F15 0.106(3) 0.102(3) 0.0559(19) -0.0091(18) -0.0104(18) 0.055(2)
F16 0.0564(18) 0.065(2) 0.093(2) 0.0043(17) -0.0290(17) 0.0144(15)
F17 0.078(3) 0.152(4) 0.145(4) 0.083(3) -0.043(2) -0.062(3)
F18 0.052(2) 0.140(4) 0.101(3) 0.028(3) 0.0036(19) -0.024(2)
P4 0.0393(14) 0.103(3) 0.0591(19) 0.0408(19) -0.0006(12) -0.0055(15)
F19 0.081(4) 0.088(4) 0.065(3) 0.030(3) 0.034(3) 0.036(3)
F20 0.056(3) 0.091(4) 0.041(3) -0.008(3) 0.003(2) -0.001(3)
F21 0.111(5) 0.147(5) 0.053(3) 0.032(3) -0.009(3) -0.060(4)
F22 0.060(3) 0.120(5) 0.137(6) 0.067(4) 0.001(4) 0.012(3)
F23 0.049(3) 0.102(4) 0.069(3) -0.010(3) 0.018(3) -0.011(3)
F24 0.051(3) 0.138(5) 0.114(5) 0.053(4) -0.019(3) -0.030(3)
P4A 0.055(4) 0.025(2) 0.066(3) -0.017(2) 0.008(2) 0.005(2)
F19A 0.065(6) 0.060(5) 0.104(7) 0.024(5) 0.031(5) 0.012(4)
F20A 0.044(6) 0.065(6) 0.108(8) 0.005(6) 0.026(5) 0.021(5)
F21A 0.066(7) 0.081(7) 0.147(10) 0.017(8) 0.020(8) -0.018(5)
F22A 0.067(6) 0.025(4) 0.112(9) -0.032(5) 0.009(6) 0.010(4)
F23A 0.134(8) 0.073(7) 0.095(6) -0.015(5) -0.043(6) 0.021(6)
F24A 0.084(7) 0.097(7) 0.071(5) 0.003(5) -0.020(5) 0.004(6)
P5 0.0531(8) 0.0475(7) 0.0738(9) -0.0034(6) 0.0131(7) -0.0190(6)
F25 0.064(3) 0.089(5) 0.063(3) -0.008(3) 0.009(2) -0.024(3)
F26 0.084(4) 0.061(3) 0.131(6) -0.033(4) 0.018(5) 0.001(3)
F27 0.116(5) 0.145(7) 0.087(4) 0.006(5) 0.036(4) -0.044(6)
F28 0.107(6) 0.047(3) 0.160(8) -0.007(4) -0.010(6) -0.012(3)
F29 0.062(4) 0.075(5) 0.103(5) 0.009(4) 0.005(4) -0.028(4)
F30 0.077(4) 0.082(6) 0.082(5) 0.019(5) -0.013(4) -0.028(4)
F27A 0.118(7) 0.078(7) 0.097(6) -0.035(6) 0.035(5) -0.007(7)
F28A 0.109(7) 0.051(4) 0.107(8) 0.003(5) 0.016(6) -0.024(5)
F25A 0.079(6) 0.137(9) 0.080(5) -0.010(6) 0.021(5) 0.001(7)
F26A 0.075(6) 0.077(5) 0.126(8) 0.033(5) -0.016(6) -0.033(5)
F30A 0.077(5) 0.081(8) 0.094(8) 0.040(6) -0.012(5) -0.048(6)
F29A 0.061(5) 0.084(9) 0.118(9) -0.008(7) 0.011(5) -0.036(6)
P6 0.0946(12) 0.0422(8) 0.0753(10) 0.0104(7) -0.0162(8) 0.0169(7)
F31 0.082(6) 0.101(7) 0.127(8) 0.063(6) 0.015(6) 0.040(5)
F32 0.158(8) 0.078(6) 0.086(6) -0.011(4) -0.012(6) 0.036(6)
F33 0.102(7) 0.078(6) 0.118(9) 0.043(6) -0.007(7) 0.012(5)
F34 0.119(8) 0.104(7) 0.121(7) -0.020(5) -0.017(6) 0.059(7)
F35 0.086(5) 0.078(6) 0.115(8) 0.017(7) -0.019(5) 0.020(5)
F36 0.096(5) 0.054(5) 0.117(7) 0.042(5) -0.032(5) 0.001(4)
F31A 0.156(6) 0.033(3) 0.156(7) 0.005(4) -0.014(6) 0.016(3)
F32A 0.123(5) 0.108(5) 0.089(4) 0.020(4) 0.005(4) 0.060(4)
F33A 0.080(4) 0.059(3) 0.119(7) 0.027(4) -0.028(5) 0.003(3)
F34A 0.105(5) 0.062(4) 0.112(5) 0.013(4) 0.029(4) 0.007(3)
F35A 0.122(6) 0.077(4) 0.057(4) 0.006(3) -0.006(3) 0.028(5)
F36A 0.128(5) 0.087(4) 0.073(3) 0.002(3) -0.016(3) 0.042(4)
P7 0.0424(14) 0.0414(13) 0.095(2) 0.0154(15) -0.0154(15) 0.0040(10)
F37 0.068(4) 0.053(3) 0.172(6) 0.007(3) -0.036(4) -0.007(3)
F38 0.072(4) 0.107(6) 0.097(4) 0.015(4) -0.017(3) 0.030(4)
F39 0.089(4) 0.053(3) 0.124(5) 0.023(3) -0.045(4) -0.013(3)
F40 0.079(4) 0.094(4) 0.129(5) 0.002(4) 0.005(3) 0.044(3)
F41 0.042(3) 0.061(3) 0.082(4) 0.018(3) -0.014(3) 0.007(2)
F42 0.062(3) 0.074(3) 0.124(5) 0.017(3) -0.034(3) 0.015(3)
P7A 0.047(3) 0.051(3) 0.097(4) 0.015(3) -0.009(3) 0.011(2)
F37A 0.097(8) 0.086(8) 0.118(9) -0.013(6) -0.030(7) 0.039(6)
F38A 0.048(4) 0.072(6) 0.126(8) 0.033(6) -0.010(5) 0.011(4)
F39A 0.083(6) 0.095(6) 0.113(6) 0.004(5) 0.002(5) 0.044(5)
F40A 0.058(5) 0.093(7) 0.168(8) 0.055(6) -0.040(5) -0.010(5)
F41A 0.054(6) 0.065(6) 0.109(8) 0.026(6) -0.021(6) 0.002(5)
F42A 0.041(5) 0.081(6) 0.097(6) 0.026(5) -0.005(5) 0.016(4)
P8 0.130(2) 0.109(2) 0.0931(19) 0.0392(17) 0.0277(18) 0.072(2)
F43 0.130(3) 0.112(4) 0.142(4) 0.033(3) 0.038(3) 0.055(3)
F44 0.130(4) 0.105(3) 0.116(4) 0.017(3) 0.009(3) 0.057(3)
F45 0.155(4) 0.119(4) 0.103(3) 0.007(3) -0.005(3) 0.072(3)
P9 0.0573(11) 0.0507(11) 0.0763(13) 0.0120(9) 0.0228(10) 0.0273(9)
F46 0.089(3) 0.090(3) 0.120(3) 0.009(2) 0.057(2) 0.014(2)
F47 0.087(2) 0.061(2) 0.101(3) -0.0014(18) 0.021(2) 0.0294(18)
F48 0.100(3) 0.096(3) 0.084(2) 0.005(2) 0.008(2) 0.069(2)
N6A 0.027(9) 0.055(13) 0.026(8) 0.011(8) -0.003(7) 0.013(9)
N7A 0.050(13) 0.044(13) 0.036(10) -0.001(8) -0.002(9) 0.007(10)
C43A 0.040(5) 0.035(4) 0.046(2) 0.020(2) 0.020(2) -0.002(3)
C44A 0.020(17) 0.05(2) 0.027(15) 0.009(13) 0.007(11) -0.005(11)
C45A 0.012(11) 0.045(14) 0.017(10) 0.015(9) 0.006(8) 0.000(9)
C46A 0.042(12) 0.057(14) 0.017(9) 0.010(9) 0.006(8) 0.017(11)
C47A 0.028(12) 0.040(13) 0.028(11) 0.002(9) 0.002(9) 0.003(9)
C48A 0.026(19) 0.07(3) 0.018(11) 0.006(18) 0.005(12) -0.003(15)
C49A 0.06(2) 0.08(2) 0.020(10) 0.022(12) 0.004(10) -0.012(18)
C50A 0.017(14) 0.06(2) 0.022(11) -0.011(15) -0.015(13) 0.012(16)
C51A 0.045(14) 0.11(2) 0.014(9) 0.008(14) -0.011(8) 0.002(16)
C52A 0.038(9) 0.048(10) 0.019(7) -0.004(7) -0.011(7) -0.007(8)
C53A 0.050(16) 0.068(19) 0.029(11) 0.002(10) -0.015(11) -0.038(15)
C54A 0.04(2) 0.07(2) 0.041(14) 0.025(14) 0.019(15) -0.007(19)
C55A 0.10(2) 0.08(2) 0.024(10) 0.002(11) -0.026(12) -0.041(16)
C56A 0.077(19) 0.047(16) 0.022(12) 0.003(11) -0.001(10) 0.007(15)
C57A 0.066(17) 0.05(2) 0.010(12) 0.002(11) -0.010(10) 0.012(16)
C58A 0.026(9) 0.026(10) 0.020(8) -0.003(8) -0.008(6) 0.003(8)
C59A 0.054(14) 0.018(11) 0.065(14) -0.008(10) -0.006(10) -0.021(9)
C60A 0.066(15) 0.036(13) 0.039(11) 0.017(9) -0.027(10) -0.017(11)

_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
N1 C1 1.343(5) . ?
N1 C5 1.322(6) . ?
N1 C36 1.487(5) . ?
N2 C8 1.352(6) . ?
N2 C9 1.340(6) . ?
N2 C11 1.500(5) . ?
N3 C18 1.512(5) . ?
N3 C19 1.340(6) . ?
N3 C23 1.341(6) . ?
N4 C26 1.334(6) . ?
N4 C27 1.345(6) . ?
N4 C29 1.504(5) . ?
N5 C37 1.502(6) . ?
N5 C38 1.338(6) . ?
N5 C42 1.346(7) . ?
N6 C45 1.334(10) . ?
N6 C46 1.354(9) . ?
N6 C48 1.508(8) . ?
N7 C55 1.506(9) . ?
N7 C56 1.343(11) . ?
N7 C60 1.354(8) . ?
N8 C63 1.347(5) . ?
N8 C64 1.341(5) . ?
N8 C66 1.502(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C3 C4 1.392(6) . ?
C3 C6 1.480(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(6) . ?
C6 C10 1.399(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(6) . ?
C12 C13 1.393(7) . ?
C12 C17 1.401(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.407(6) . ?
C15 C16 1.378(6) . ?
C15 C18 1.502(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(6) . ?
C21 C22 1.397(6) . ?
C21 C24 1.492(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(6) . ?
C24 C28 1.399(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.369(6) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(6) . ?
C30 C31 1.401(6) . ?
C30 C35 1.411(6) . ?
C31 C32 1.395(6) . ?
C31 C66 1.530(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C33 C34 1.393(6) . ?
C33 C36 1.514(6) . ?
C34 C35 1.379(6) . ?
C34 C37 1.535(6) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C39 1.368(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(7) . ?
C40 C41 1.408(7) . ?
C40 C43 1.450(8) . ?
C40 C43A 1.514(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.365(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(15) . ?
C43 C47 1.369(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.342(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.374(11) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.491(12) . ?
C49 C50 1.395(15) . ?
C49 C54 1.403(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.370(16) . ?
C52 C53 1.367(16) . ?
C52 C55 1.512(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(13) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.347(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.422(15) . ?
C58 C59 1.389(12) . ?
C58 C61 1.522(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(7) . ?
C61 C65 1.398(6) . ?
C61 C58A 1.46(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.362(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.367(6) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
O1 C67 1.384(5) . ?
O1 C77 1.424(6) . ?
O2 C78 1.441(7) . ?
O2 C79 1.443(6) . ?
O3 C80 1.412(6) . ?
O3 C81 1.420(7) . ?
O4 C82 1.422(6) . ?
O4 C83 1.407(6) . ?
O5 C84 1.415(6) . ?
O5 C85 1.437(6) . ?
O6 C86 1.428(6) . ?
O6 C87 1.407(6) . ?
O7 C88 1.450(6) . ?
O7 C89 1.354(5) . ?
O8 C98 1.333(8) . ?
O8 C99 1.377(10) . ?
O8 C99A 1.712(12) . ?
O9 C100 1.381(8) . ?
O9 C101 1.380(7) . ?
O10 C102 1.378(8) . ?
O10 C103 1.408(7) . ?
O11 C104 1.434(7) . ?
O11 C105 1.357(8) . ?
O12 C106 1.434(10) . ?
O12 C206 1.63(2) . ?
O12 C107 1.364(8) . ?
O13 C108 1.420(7) . ?
O13 C109 1.427(7) . ?
O14 C76 1.365(5) . ?
O14 C110 1.445(5) . ?
C67 C68 1.366(7) . ?
C67 C72 1.407(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.412(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.409(6) . ?
C71 C72 1.424(6) . ?
C71 C76 1.435(6) . ?
C72 C73 1.424(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.357(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.416(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.370(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.465(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.480(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.503(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.522(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.509(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.483(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.375(6) . ?
C89 C94 1.433(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.428(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.368(7) . ?
C92 H92 0.9500 . ?
C92 C93 1.376(7) . ?
C93 C94 1.413(7) . ?
C93 C98 1.433(8) . ?
C94 C95 1.414(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.377(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.390(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.340(11) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.435(14) . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C99A C100 1.181(13) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.368(9) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C104 1.436(9) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 H10P 0.9900 . ?
C105 C106 1.478(13) . ?
C105 C206 1.05(2) . ?
C106 H10Q 0.9900 . ?
C106 H10R 0.9900 . ?
C206 H20A 0.9900 . ?
C206 H20B 0.9900 . ?
C107 H10S 0.9900 . ?
C107 H10T 0.9900 . ?
C107 C108 1.535(11) . ?
C108 H10U 0.9900 . ?
C108 H10V 0.9900 . ?
C109 H10W 0.9900 . ?
C109 H10X 0.9900 . ?
C109 C110 1.470(7) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
P1 F1 1.600(4) . ?
P1 F2 1.599(3) . ?
P1 F3 1.589(4) . ?
P1 F4 1.591(4) . ?
P1 F5 1.606(3) . ?
P1 F6 1.591(3) . ?
P2 F7 1.604(3) . ?
P2 F8 1.562(4) . ?
P2 F9 1.600(3) . ?
P2 F10 1.620(4) . ?
P2 F11 1.562(4) . ?
P2 F12 1.571(3) . ?
P3 F13 1.601(4) . ?
P3 F14 1.594(3) . ?
P3 F15 1.572(4) . ?
P3 F16 1.604(3) . ?
P3 F17 1.550(4) . ?
P3 F18 1.586(4) . ?
P4 F19 1.586(6) . ?
P4 F20 1.587(7) . ?
P4 F21 1.585(6) . ?
P4 F22 1.605(7) . ?
P4 F23 1.584(6) . ?
P4 F24 1.593(6) . ?
P4A F19A 1.573(10) . ?
P4A F20A 1.606(11) . ?
P4A F21A 1.551(11) . ?
P4A F22A 1.574(10) . ?
P4A F23A 1.575(11) . ?
P4A F24A 1.557(10) . ?
P5 F25 1.575(6) . ?
P5 F26 1.583(6) . ?
P5 F27 1.579(7) . ?
P5 F28 1.574(7) . ?
P5 F29 1.601(8) . ?
P5 F30 1.608(8) . ?
P5 F27A 1.571(10) . ?
P5 F28A 1.565(9) . ?
P5 F25A 1.563(10) . ?
P5 F26A 1.591(9) . ?
P5 F30A 1.550(12) . ?
P5 F29A 1.625(12) . ?
P6 F31 1.636(9) . ?
P6 F32 1.465(9) . ?
P6 F33 1.515(11) . ?
P6 F34 1.666(10) . ?
P6 F35 1.552(10) . ?
P6 F36 1.633(8) . ?
P6 F31A 1.550(6) . ?
P6 F32A 1.673(7) . ?
P6 F33A 1.592(7) . ?
P6 F34A 1.488(7) . ?
P6 F35A 1.588(7) . ?
P6 F36A 1.606(6) . ?
P7 F37 1.580(6) . ?
P7 F38 1.597(8) . ?
P7 F39 1.590(6) . ?
P7 F40 1.559(7) . ?
P7 F41 1.603(5) . ?
P7 F42 1.592(5) . ?
P7A F37A 1.592(11) . ?
P7A F38A 1.549(10) . ?
P7A F39A 1.584(11) . ?
P7A F40A 1.568(10) . ?
P7A F41A 1.598(10) . ?
P7A F42A 1.564(10) . ?
P8 F43 1.581(5) 3_777 ?
P8 F43 1.581(5) . ?
P8 F44 1.593(5) . ?
P8 F44 1.593(5) 3_777 ?
P8 F45 1.599(5) . ?
P8 F45 1.599(5) 3_777 ?
P9 F46 1.579(4) 3_767 ?
P9 F46 1.579(4) . ?
P9 F47 1.588(4) . ?
P9 F47 1.588(4) 3_767 ?
P9 F48 1.587(4) . ?
P9 F48 1.587(4) 3_767 ?
N6A C45A 1.33(3) . ?
N6A C46A 1.33(3) . ?
N6A C48A 1.49(4) . ?
N7A C55A 1.54(3) . ?
N7A C56A 1.26(4) . ?
N7A C60A 1.38(3) . ?
C43A C44A 1.52(5) . ?
C43A C47A 1.53(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.39(4) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C46A C47A 1.38(3) . ?
C47A H47A 0.9500 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.55(4) . ?
C49A C50A 1.41(5) . ?
C49A C54A 1.36(5) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.32(5) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.41(4) . ?
C52A C53A 1.33(4) . ?
C52A C55A 1.53(4) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.49(5) . ?
C54A H54A 0.9500 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56A 0.9500 . ?
C56A C57A 1.39(4) . ?
C57A H57A 0.9500 . ?
C57A C58A 1.37(5) . ?
C58A C59A 1.32(4) . ?
C59A H59A 0.9500 . ?
C59A C60A 1.42(3) . ?
C60A H60A 0.9500 . ?

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
C1 N1 C36 118.9(3) . . ?
C5 N1 C1 120.5(4) . . ?
C5 N1 C36 120.5(4) . . ?
C8 N2 C11 118.5(4) . . ?
C9 N2 C8 120.7(4) . . ?
C9 N2 C11 120.4(4) . . ?
C19 N3 C18 119.1(4) . . ?
C19 N3 C23 120.7(4) . . ?
C23 N3 C18 119.9(4) . . ?
C26 N4 C27 120.7(4) . . ?
C26 N4 C29 120.5(4) . . ?
C27 N4 C29 118.7(4) . . ?
C38 N5 C37 119.0(4) . . ?
C38 N5 C42 120.6(4) . . ?
C42 N5 C37 120.2(4) . . ?
C45 N6 C46 121.1(6) . . ?
C45 N6 C48 118.9(6) . . ?
C46 N6 C48 119.4(5) . . ?
C56 N7 C55 119.4(6) . . ?
C56 N7 C60 120.9(6) . . ?
C60 N7 C55 119.5(6) . . ?
C63 N8 C66 119.4(3) . . ?
C64 N8 C63 120.7(4) . . ?
C64 N8 C66 119.9(3) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 120.9(4) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 121.2(4) . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 C6 122.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C3 120.9(4) . . ?
C7 C6 C10 117.8(4) . . ?
C10 C6 C3 121.3(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C7 120.4(4) . . ?
N2 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N2 C9 H9 119.5 . . ?
N2 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C6 C10 H10 120.1 . . ?
C9 C10 C6 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
N2 C11 H11A 110.4 . . ?
N2 C11 H11B 110.4 . . ?
N2 C11 C12 106.7(3) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 C17 119.6(4) . . ?
C17 C12 C11 119.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C18 119.1(4) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 C18 121.4(4) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.5(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N3 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C15 C18 N3 108.5(3) . . ?
C15 C18 H18A 110.0 . . ?
C15 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N3 C19 H19 119.4 . . ?
N3 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 117.9(4) . . ?
C20 C21 C24 120.7(4) . . ?
C22 C21 C24 121.3(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
N3 C23 C22 120.2(4) . . ?
N3 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C21 121.0(4) . . ?
C25 C24 C28 117.2(4) . . ?
C28 C24 C21 121.6(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
N4 C26 C25 121.0(4) . . ?
N4 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N4 C27 H27 119.6 . . ?
N4 C27 C28 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C24 C28 H28 119.9 . . ?
C27 C28 C24 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
N4 C29 H29A 109.7 . . ?
N4 C29 H29B 109.7 . . ?
N4 C29 C30 110.0(3) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C31 C30 C29 125.3(4) . . ?
C31 C30 C35 117.3(4) . . ?
C35 C30 C29 117.2(4) . . ?
C30 C31 C66 124.0(4) . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 C66 117.2(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 C31 122.4(4) . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 C36 116.8(4) . . ?
C34 C33 C36 124.3(4) . . ?
C33 C34 C37 124.0(4) . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 C37 117.1(4) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.6(4) . . ?
C34 C35 H35 118.7 . . ?
N1 C36 C33 110.1(3) . . ?
N1 C36 H36A 109.6 . . ?
N1 C36 H36B 109.6 . . ?
C33 C36 H36A 109.6 . . ?
C33 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
N5 C37 C34 108.4(3) . . ?
N5 C37 H37A 110.0 . . ?
N5 C37 H37B 110.0 . . ?
C34 C37 H37A 110.0 . . ?
C34 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
N5 C38 H38 119.4 . . ?
N5 C38 C39 121.1(5) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.5(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 116.8(5) . . ?
C39 C40 C43 121.3(5) . . ?
C39 C40 C43A 124.5(14) . . ?
C41 C40 C43 121.8(6) . . ?
C41 C40 C43A 116.4(14) . . ?
C43 C40 C43A 18.2(10) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
N5 C42 C41 120.1(5) . . ?
N5 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C40 120.0(8) . . ?
C47 C43 C40 121.0(7) . . ?
C47 C43 C44 118.7(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(10) . . ?
C45 C44 H44 120.1 . . ?
N6 C45 C44 120.8(9) . . ?
N6 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
N6 C46 H46 119.9 . . ?
N6 C46 C47 120.2(6) . . ?
C47 C46 H46 119.9 . . ?
C43 C47 C46 119.4(7) . . ?
C43 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
N6 C48 H48A 110.2 . . ?
N6 C48 H48B 110.2 . . ?
H48A C48 H48B 108.5 . . ?
C49 C48 N6 107.6(8) . . ?
C49 C48 H48A 110.2 . . ?
C49 C48 H48B 110.2 . . ?
C50 C49 C48 121.5(11) . . ?
C50 C49 C54 118.6(11) . . ?
C54 C49 C48 119.6(10) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.6(11) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.5(11) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C55 121.6(9) . . ?
C53 C52 C51 119.6(10) . . ?
C53 C52 C55 118.8(10) . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(11) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0(9) . . ?
C53 C54 H54 120.0 . . ?
N7 C55 C52 110.0(6) . . ?
N7 C55 H55A 109.7 . . ?
N7 C55 H55B 109.7 . . ?
C52 C55 H55A 109.7 . . ?
C52 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
N7 C56 H56 119.7 . . ?
N7 C56 C57 120.6(8) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 120.9(9) . . ?
C58 C57 H57 119.5 . . ?
C57 C58 C61 118.8(8) . . ?
C59 C58 C57 116.9(8) . . ?
C59 C58 C61 124.3(7) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(7) . . ?
C60 C59 H59 120.1 . . ?
N7 C60 C59 120.6(6) . . ?
N7 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C58 125.5(5) . . ?
C62 C61 C65 116.7(4) . . ?
C62 C61 C58A 111.6(10) . . ?
C65 C61 C58 117.4(5) . . ?
C65 C61 C58A 130.9(11) . . ?
C58A C61 C58 19.9(8) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(4) . . ?
C63 C62 H62 119.4 . . ?
N8 C63 C62 120.1(4) . . ?
N8 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
N8 C64 H64 119.6 . . ?
N8 C64 C65 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C61 C65 H65 119.9 . . ?
C64 C65 C61 120.3(4) . . ?
C64 C65 H65 119.9 . . ?
N8 C66 C31 108.9(3) . . ?
N8 C66 H66A 109.9 . . ?
N8 C66 H66B 109.9 . . ?
C31 C66 H66A 109.9 . . ?
C31 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C67 O1 C77 119.9(4) . . ?
C78 O2 C79 112.3(4) . . ?
C80 O3 C81 110.4(4) . . ?
C83 O4 C82 116.4(4) . . ?
C84 O5 C85 112.6(4) . . ?
C87 O6 C86 114.7(4) . . ?
C89 O7 C88 117.8(3) . . ?
C98 O8 C99 132.4(6) . . ?
C98 O8 C99A 103.6(7) . . ?
C99 O8 C99A 47.9(6) . . ?
C101 O9 C100 112.3(5) . . ?
C102 O10 C103 117.5(5) . . ?
C105 O11 C104 117.7(6) . . ?
C106 O12 C206 41.3(9) . . ?
C107 O12 C106 108.5(6) . . ?
C107 O12 C206 131.3(9) . . ?
C108 O13 C109 114.5(5) . . ?
C76 O14 C110 118.3(3) . . ?
O1 C67 C72 113.6(4) . . ?
C68 C67 O1 126.0(4) . . ?
C68 C67 C72 120.4(4) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 119.9(4) . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.5(4) . . ?
C70 C69 H69 119.3 . . ?
C69 C70 H70 120.6 . . ?
C69 C70 C71 118.9(4) . . ?
C71 C70 H70 120.6 . . ?
C70 C71 C72 119.7(4) . . ?
C70 C71 C76 122.2(4) . . ?
C72 C71 C76 118.1(4) . . ?
C67 C72 C71 119.6(4) . . ?
C67 C72 C73 121.1(4) . . ?
C71 C72 C73 119.3(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(4) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.5(4) . . ?
C76 C75 H75 120.2 . . ?
O14 C76 C71 114.7(3) . . ?
O14 C76 C75 124.2(4) . . ?
C75 C76 C71 121.1(4) . . ?
O1 C77 H77A 108.8 . . ?
O1 C77 H77B 108.8 . . ?
O1 C77 C78 113.6(5) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
O2 C78 C77 111.0(4) . . ?
O2 C78 H78A 109.4 . . ?
O2 C78 H78B 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
O2 C79 H79A 109.5 . . ?
O2 C79 H79B 109.5 . . ?
O2 C79 C80 110.6(4) . . ?
H79A C79 H79B 108.1 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
O3 C80 C79 113.0(5) . . ?
O3 C80 H80A 109.0 . . ?
O3 C80 H80B 109.0 . . ?
C79 C80 H80A 109.0 . . ?
C79 C80 H80B 109.0 . . ?
H80A C80 H80B 107.8 . . ?
O3 C81 H81A 109.7 . . ?
O3 C81 H81B 109.7 . . ?
O3 C81 C82 110.0(5) . . ?
H81A C81 H81B 108.2 . . ?
C82 C81 H81A 109.7 . . ?
C82 C81 H81B 109.7 . . ?
O4 C82 C81 114.9(4) . . ?
O4 C82 H82A 108.5 . . ?
O4 C82 H82B 108.5 . . ?
C81 C82 H82A 108.5 . . ?
C81 C82 H82B 108.5 . . ?
H82A C82 H82B 107.5 . . ?
O4 C83 H83A 108.7 . . ?
O4 C83 H83B 108.7 . . ?
O4 C83 C84 114.1(4) . . ?
H83A C83 H83B 107.6 . . ?
C84 C83 H83A 108.7 . . ?
C84 C83 H83B 108.7 . . ?
O5 C84 C83 109.9(4) . . ?
O5 C84 H84A 109.7 . . ?
O5 C84 H84B 109.7 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
O5 C85 H85A 108.7 . . ?
O5 C85 H85B 108.7 . . ?
O5 C85 C86 114.3(4) . . ?
H85A C85 H85B 107.6 . . ?
C86 C85 H85A 108.7 . . ?
C86 C85 H85B 108.7 . . ?
O6 C86 C85 110.3(4) . . ?
O6 C86 H86A 109.6 . . ?
O6 C86 H86B 109.6 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
H86A C86 H86B 108.1 . . ?
O6 C87 H87A 109.2 . . ?
O6 C87 H87B 109.2 . . ?
O6 C87 C88 112.1(4) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
O7 C88 C87 107.0(4) . . ?
O7 C88 H88A 110.3 . . ?
O7 C88 H88B 110.3 . . ?
C87 C88 H88A 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
O7 C89 C90 124.4(4) . . ?
O7 C89 C94 115.1(4) . . ?
C90 C89 C94 120.5(4) . . ?
C89 C90 H90 120.8 . . ?
C89 C90 C91 118.3(4) . . ?
C91 C90 H90 120.8 . . ?
C90 C91 H91 119.3 . . ?
C92 C91 C90 121.5(4) . . ?
C92 C91 H91 119.3 . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C93 120.6(4) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 C94 120.1(5) . . ?
C92 C93 C98 121.1(5) . . ?
C94 C93 C98 118.8(5) . . ?
C93 C94 C89 118.9(4) . . ?
C93 C94 C95 119.8(5) . . ?
C95 C94 C89 121.3(4) . . ?
C94 C95 H95 120.8 . . ?
C96 C95 C94 118.4(5) . . ?
C96 C95 H95 120.8 . . ?
C95 C96 H96 118.9 . . ?
C95 C96 C97 122.2(6) . . ?
C97 C96 H96 118.9 . . ?
C96 C97 H97 119.7 . . ?
C98 C97 C96 120.6(6) . . ?
C98 C97 H97 119.7 . . ?
O8 C98 C93 115.1(6) . . ?
O8 C98 C97 124.6(6) . . ?
C97 C98 C93 120.3(6) . . ?
O8 C99 H99A 110.1 . . ?
O8 C99 H99B 110.1 . . ?
O8 C99 C100 107.9(9) . . ?
H99A C99 H99B 108.4 . . ?
C100 C99 H99A 110.1 . . ?
C100 C99 H99B 110.1 . . ?
O8 C99A H99C 111.3 . . ?
O8 C99A H99D 111.3 . . ?
H99C C99A H99D 109.2 . . ?
C100 C99A O8 102.1(8) . . ?
C100 C99A H99C 111.3 . . ?
C100 C99A H99D 111.3 . . ?
O9 C100 C99 114.2(6) . . ?
O9 C100 H10A 108.7 . . ?
O9 C100 H10B 108.7 . . ?
O9 C100 H10C 104.7 . . ?
O9 C100 H10D 104.7 . . ?
C99 C100 H10A 108.7 . . ?
C99 C100 H10B 108.7 . . ?
C99 C100 H10C 139.3 . . ?
C99 C100 H10D 54.0 . . ?
C99A C100 O9 130.4(9) . . ?
C99A C100 C99 58.1(8) . . ?
C99A C100 H10A 120.2 . . ?
C99A C100 H10B 50.6 . . ?
C99A C100 H10C 104.7 . . ?
C99A C100 H10D 104.7 . . ?
H10A C100 H10B 107.6 . . ?
H10A C100 H10C 44.2 . . ?
H10A C100 H10D 61.9 . . ?
H10B C100 H10C 67.5 . . ?
H10B C100 H10D 146.6 . . ?
H10C C100 H10D 105.7 . . ?
O9 C101 H10E 109.0 . . ?
O9 C101 H10F 109.0 . . ?
H10E C101 H10F 107.8 . . ?
C102 C101 O9 113.0(5) . . ?
C102 C101 H10E 109.0 . . ?
C102 C101 H10F 109.0 . . ?
O10 C102 H10G 107.8 . . ?
O10 C102 H10H 107.8 . . ?
C101 C102 O10 117.9(6) . . ?
C101 C102 H10G 107.8 . . ?
C101 C102 H10H 107.8 . . ?
H10G C102 H10H 107.2 . . ?
O10 C103 H10I 109.2 . . ?
O10 C103 H10J 109.2 . . ?
O10 C103 C104 112.0(5) . . ?
H10I C103 H10J 107.9 . . ?
C104 C103 H10I 109.2 . . ?
C104 C103 H10J 109.2 . . ?
O11 C104 C103 117.8(5) . . ?
O11 C104 H10K 107.8 . . ?
O11 C104 H10L 107.8 . . ?
C103 C104 H10K 107.8 . . ?
C103 C104 H10L 107.8 . . ?
H10K C104 H10L 107.2 . . ?
O11 C105 H10M 107.9 . . ?
O11 C105 H10N 107.9 . . ?
O11 C105 H10O 105.1 . . ?
O11 C105 H10P 105.1 . . ?
O11 C105 C106 117.5(7) . . ?
H10M C105 H10N 107.2 . . ?
H10M C105 H10O 54.8 . . ?
H10M C105 H10P 51.8 . . ?
H10N C105 H10O 55.7 . . ?
H10N C105 H10P 145.5 . . ?
H10O C105 H10P 105.9 . . ?
C106 C105 H10M 107.9 . . ?
C106 C105 H10N 107.9 . . ?
C106 C105 H10O 137.5 . . ?
C106 C105 H10P 63.9 . . ?
C206 C105 O11 128.9(13) . . ?
C206 C105 H10M 123.1 . . ?
C206 C105 H10N 60.4 . . ?
C206 C105 H10O 105.1 . . ?
C206 C105 H10P 105.1 . . ?
C206 C105 C106 47.6(14) . . ?
O12 C106 C105 108.3(8) . . ?
O12 C106 H10Q 110.0 . . ?
O12 C106 H10R 110.0 . . ?
C105 C106 H10Q 110.0 . . ?
C105 C106 H10R 110.0 . . ?
H10Q C106 H10R 108.4 . . ?
O12 C206 H20A 106.8 . . ?
O12 C206 H20B 106.8 . . ?
C105 C206 O12 122.1(18) . . ?
C105 C206 H20A 106.8 . . ?
C105 C206 H20B 106.8 . . ?
H20A C206 H20B 106.6 . . ?
O12 C107 H10S 107.2 . . ?
O12 C107 H10T 107.2 . . ?
O12 C107 C108 120.4(6) . . ?
H10S C107 H10T 106.8 . . ?
C108 C107 H10S 107.2 . . ?
C108 C107 H10T 107.2 . . ?
O13 C108 C107 107.9(6) . . ?
O13 C108 H10U 110.1 . . ?
O13 C108 H10V 110.1 . . ?
C107 C108 H10U 110.1 . . ?
C107 C108 H10V 110.1 . . ?
H10U C108 H10V 108.4 . . ?
O13 C109 H10W 109.8 . . ?
O13 C109 H10X 109.8 . . ?
O13 C109 C110 109.5(5) . . ?
H10W C109 H10X 108.2 . . ?
C110 C109 H10W 109.8 . . ?
C110 C109 H10X 109.8 . . ?
O14 C110 C109 108.4(4) . . ?
O14 C110 H11C 110.0 . . ?
O14 C110 H11D 110.0 . . ?
C109 C110 H11C 110.0 . . ?
C109 C110 H11D 110.0 . . ?
H11C C110 H11D 108.4 . . ?
F1 P1 F5 88.93(18) . . ?
F2 P1 F1 88.79(19) . . ?
F2 P1 F5 89.04(19) . . ?
F3 P1 F1 178.9(2) . . ?
F3 P1 F2 90.6(2) . . ?
F3 P1 F4 90.6(2) . . ?
F3 P1 F5 90.14(18) . . ?
F3 P1 F6 90.42(19) . . ?
F4 P1 F1 90.1(2) . . ?
F4 P1 F2 178.3(2) . . ?
F4 P1 F5 89.7(2) . . ?
F4 P1 F6 90.2(2) . . ?
F6 P1 F1 90.50(19) . . ?
F6 P1 F2 90.97(19) . . ?
F6 P1 F5 179.4(2) . . ?
F7 P2 F10 88.41(19) . . ?
F8 P2 F7 89.27(18) . . ?
F8 P2 F9 90.9(2) . . ?
F8 P2 F10 177.6(2) . . ?
F8 P2 F12 90.4(2) . . ?
F9 P2 F7 179.8(3) . . ?
F9 P2 F10 91.4(2) . . ?
F11 P2 F7 90.2(2) . . ?
F11 P2 F8 92.7(3) . . ?
F11 P2 F9 89.8(2) . . ?
F11 P2 F10 87.8(3) . . ?
F11 P2 F12 176.8(3) . . ?
F12 P2 F7 89.55(19) . . ?
F12 P2 F9 90.3(2) . . ?
F12 P2 F10 89.0(2) . . ?
F13 P3 F16 89.8(2) . . ?
F14 P3 F13 90.0(2) . . ?
F14 P3 F16 178.9(2) . . ?
F15 P3 F13 175.1(3) . . ?
F15 P3 F14 90.12(18) . . ?
F15 P3 F16 90.06(19) . . ?
F15 P3 F18 89.0(3) . . ?
F17 P3 F13 93.0(3) . . ?
F17 P3 F14 90.1(2) . . ?
F17 P3 F15 91.8(3) . . ?
F17 P3 F16 91.0(2) . . ?
F17 P3 F18 179.1(4) . . ?
F18 P3 F13 86.1(3) . . ?
F18 P3 F14 89.9(2) . . ?
F18 P3 F16 89.1(2) . . ?
F19 P4 F20 90.4(4) . . ?
F19 P4 F22 88.6(4) . . ?
F19 P4 F24 88.9(4) . . ?
F20 P4 F22 176.5(5) . . ?
F20 P4 F24 89.6(4) . . ?
F21 P4 F19 177.7(5) . . ?
F21 P4 F20 91.1(5) . . ?
F21 P4 F22 89.9(5) . . ?
F21 P4 F24 89.4(4) . . ?
F23 P4 F19 90.5(4) . . ?
F23 P4 F20 92.8(4) . . ?
F23 P4 F21 91.1(4) . . ?
F23 P4 F22 90.6(5) . . ?
F23 P4 F24 177.5(5) . . ?
F24 P4 F22 87.0(4) . . ?
F19A P4A F20A 86.5(7) . . ?
F19A P4A F22A 91.7(7) . . ?
F19A P4A F23A 87.8(8) . . ?
F21A P4A F19A 175.9(10) . . ?
F21A P4A F20A 91.1(9) . . ?
F21A P4A F22A 90.8(9) . . ?
F21A P4A F23A 88.8(9) . . ?
F21A P4A F24A 92.0(9) . . ?
F22A P4A F20A 177.6(9) . . ?
F22A P4A F23A 92.7(7) . . ?
F23A P4A F20A 88.8(9) . . ?
F24A P4A F19A 91.3(9) . . ?
F24A P4A F20A 89.6(9) . . ?
F24A P4A F22A 88.9(7) . . ?
F24A P4A F23A 178.3(8) . . ?
F25 P5 F26 89.0(4) . . ?
F25 P5 F27 177.4(5) . . ?
F25 P5 F29 89.3(6) . . ?
F25 P5 F30 89.3(6) . . ?
F25 P5 F26A 60.5(6) . . ?
F25 P5 F29A 95.6(10) . . ?
F26 P5 F29 91.0(6) . . ?
F26 P5 F30 89.1(6) . . ?
F26 P5 F26A 30.9(5) . . ?
F26 P5 F29A 96.2(10) . . ?
F27 P5 F26 91.4(5) . . ?
F27 P5 F29 93.3(7) . . ?
F27 P5 F30 88.2(7) . . ?
F27 P5 F26A 120.5(7) . . ?
F27 P5 F29A 86.9(11) . . ?
F28 P5 F25 89.6(5) . . ?
F28 P5 F26 177.0(5) . . ?
F28 P5 F27 89.8(5) . . ?
F28 P5 F29 91.6(6) . . ?
F28 P5 F30 88.2(6) . . ?
F28 P5 F26A 148.6(7) . . ?
F28 P5 F29A 86.6(10) . . ?
F29 P5 F30 178.5(9) . . ?
F29 P5 F29A 8.2(14) . . ?
F30 P5 F29A 172.8(11) . . ?
F27A P5 F25 149.8(6) . . ?
F27A P5 F26 60.8(6) . . ?
F27A P5 F27 30.9(5) . . ?
F27A P5 F28 120.6(6) . . ?
F27A P5 F29 89.2(9) . . ?
F27A P5 F30 92.1(9) . . ?
F27A P5 F26A 89.6(7) . . ?
F27A P5 F29A 86.3(11) . . ?
F28A P5 F25 120.5(6) . . ?
F28A P5 F26 149.9(6) . . ?
F28A P5 F27 58.9(6) . . ?
F28A P5 F28 31.1(5) . . ?
F28A P5 F29 95.1(8) . . ?
F28A P5 F30 85.5(8) . . ?
F28A P5 F27A 89.7(6) . . ?
F28A P5 F26A 174.7(7) . . ?
F28A P5 F29A 87.5(9) . . ?
F25A P5 F25 31.6(6) . . ?
F25A P5 F26 119.8(7) . . ?
F25A P5 F27 148.4(7) . . ?
F25A P5 F28 59.2(6) . . ?
F25A P5 F29 82.4(9) . . ?
F25A P5 F30 96.2(9) . . ?
F25A P5 F27A 171.6(8) . . ?
F25A P5 F28A 90.2(7) . . ?
F25A P5 F26A 89.7(7) . . ?
F25A P5 F29A 85.3(10) . . ?
F26A P5 F29 79.6(7) . . ?
F26A P5 F30 99.8(8) . . ?
F26A P5 F29A 87.2(9) . . ?
F30A P5 F25 83.4(11) . . ?
F30A P5 F26 82.3(10) . . ?
F30A P5 F27 94.1(12) . . ?
F30A P5 F28 94.9(10) . . ?
F30A P5 F29 170.2(11) . . ?
F30A P5 F30 8.9(15) . . ?
F30A P5 F27A 93.8(11) . . ?
F30A P5 F28A 94.2(10) . . ?
F30A P5 F25A 94.6(11) . . ?
F30A P5 F26A 91.1(9) . . ?
F30A P5 F29A 178.3(13) . . ?
F31 P6 F34 80.7(7) . . ?
F31 P6 F32A 114.7(5) . . ?
F32 P6 F31 93.3(7) . . ?
F32 P6 F33 99.2(8) . . ?
F32 P6 F34 173.6(9) . . ?
F32 P6 F35 92.5(8) . . ?
F32 P6 F36 96.6(7) . . ?
F32 P6 F31A 54.5(6) . . ?
F32 P6 F32A 41.7(6) . . ?
F32 P6 F33A 119.3(7) . . ?
F32 P6 F34A 140.7(7) . . ?
F32 P6 F35A 108.1(6) . . ?
F32 P6 F36A 64.3(5) . . ?
F33 P6 F31 167.5(8) . . ?
F33 P6 F34 86.8(8) . . ?
F33 P6 F35 92.8(8) . . ?
F33 P6 F36 92.3(7) . . ?
F33 P6 F31A 151.9(7) . . ?
F33 P6 F32A 76.1(8) . . ?
F33 P6 F33A 23.8(7) . . ?
F33 P6 F35A 107.4(7) . . ?
F33 P6 F36A 65.1(7) . . ?
F34 P6 F32A 143.2(6) . . ?
F35 P6 F31 87.9(7) . . ?
F35 P6 F34 89.4(7) . . ?
F35 P6 F36 168.8(7) . . ?
F35 P6 F32A 59.8(6) . . ?
F35 P6 F33A 79.9(7) . . ?
F35 P6 F35A 24.0(6) . . ?
F35 P6 F36A 142.8(6) . . ?
F36 P6 F31 85.0(5) . . ?
F36 P6 F34 80.9(6) . . ?
F36 P6 F32A 131.3(6) . . ?
F31A P6 F31 39.8(5) . . ?
F31A P6 F34 119.2(7) . . ?
F31A P6 F35 97.8(7) . . ?
F31A P6 F36 82.2(5) . . ?
F31A P6 F32A 86.8(5) . . ?
F31A P6 F33A 173.5(6) . . ?
F31A P6 F35A 92.0(5) . . ?
F31A P6 F36A 91.6(5) . . ?
F33A P6 F31 145.4(7) . . ?
F33A P6 F34 67.0(7) . . ?
F33A P6 F36 101.3(5) . . ?
F33A P6 F32A 86.8(5) . . ?
F33A P6 F36A 86.8(4) . . ?
F34A P6 F31 68.0(5) . . ?
F34A P6 F33 101.1(7) . . ?
F34A P6 F34 34.6(5) . . ?
F34A P6 F35 119.6(7) . . ?
F34A P6 F36 49.4(5) . . ?
F34A P6 F31A 96.2(5) . . ?
F34A P6 F32A 177.0(4) . . ?
F34A P6 F33A 90.2(5) . . ?
F34A P6 F35A 97.4(5) . . ?
F34A P6 F36A 94.8(4) . . ?
F35A P6 F31 69.4(6) . . ?
F35A P6 F34 71.8(5) . . ?
F35A P6 F36 144.9(6) . . ?
F35A P6 F32A 82.5(4) . . ?
F35A P6 F33A 88.2(5) . . ?
F35A P6 F36A 166.9(5) . . ?
F36A P6 F31 120.3(6) . . ?
F36A P6 F34 117.0(5) . . ?
F36A P6 F36 48.2(5) . . ?
F36A P6 F32A 85.1(4) . . ?
F37 P7 F38 88.8(5) . . ?
F37 P7 F39 175.7(5) . . ?
F37 P7 F41 90.9(4) . . ?
F37 P7 F42 89.3(4) . . ?
F38 P7 F41 89.5(4) . . ?
F39 P7 F38 86.9(5) . . ?
F39 P7 F41 89.3(4) . . ?
F39 P7 F42 90.4(3) . . ?
F40 P7 F37 92.4(4) . . ?
F40 P7 F38 178.8(5) . . ?
F40 P7 F39 91.9(5) . . ?
F40 P7 F41 90.7(4) . . ?
F40 P7 F42 89.6(4) . . ?
F42 P7 F38 90.2(4) . . ?
F42 P7 F41 179.6(5) . . ?
F37A P7A F41A 88.0(9) . . ?
F38A P7A F37A 88.1(8) . . ?
F38A P7A F39A 89.1(8) . . ?
F38A P7A F40A 177.5(8) . . ?
F38A P7A F41A 89.4(8) . . ?
F38A P7A F42A 92.2(6) . . ?
F39A P7A F37A 176.2(9) . . ?
F39A P7A F41A 89.4(9) . . ?
F40A P7A F37A 89.9(9) . . ?
F40A P7A F39A 92.9(9) . . ?
F40A P7A F41A 89.0(8) . . ?
F42A P7A F37A 92.9(8) . . ?
F42A P7A F39A 89.8(7) . . ?
F42A P7A F40A 89.4(6) . . ?
F42A P7A F41A 178.2(10) . . ?
F43 P8 F43 179.995(2) 3_777 . ?
F43 P8 F44 89.1(3) 3_777 . ?
F43 P8 F44 90.9(3) . . ?
F43 P8 F44 89.1(3) . 3_777 ?
F43 P8 F44 90.9(3) 3_777 3_777 ?
F43 P8 F45 90.1(3) . . ?
F43 P8 F45 89.9(3) 3_777 . ?
F43 P8 F45 89.9(3) . 3_777 ?
F43 P8 F45 90.1(3) 3_777 3_777 ?
F44 P8 F44 180.00(5) . 3_777 ?
F44 P8 F45 89.8(3) 3_777 . ?
F44 P8 F45 90.2(3) . . ?
F44 P8 F45 89.8(3) . 3_777 ?
F44 P8 F45 90.2(3) 3_777 3_777 ?
F45 P8 F45 179.997(3) . 3_777 ?
F46 P9 F46 179.999(1) 3_767 . ?
F46 P9 F47 88.5(2) . . ?
F46 P9 F47 91.5(2) 3_767 . ?
F46 P9 F47 88.5(2) 3_767 3_767 ?
F46 P9 F47 91.5(2) . 3_767 ?
F46 P9 F48 90.5(2) 3_767 . ?
F46 P9 F48 89.5(2) . . ?
F46 P9 F48 90.5(2) . 3_767 ?
F46 P9 F48 89.5(2) 3_767 3_767 ?
F47 P9 F47 180.00(12) 3_767 . ?
F48 P9 F47 89.9(2) . 3_767 ?
F48 P9 F47 90.1(2) 3_767 3_767 ?
F48 P9 F47 89.9(2) 3_767 . ?
F48 P9 F47 90.1(2) . . ?
F48 P9 F48 180.0(2) 3_767 . ?
C45A N6A C48A 119(2) . . ?
C46A N6A C45A 121.4(18) . . ?
C46A N6A C48A 120.0(19) . . ?
C56A N7A C55A 121(2) . . ?
C56A N7A C60A 124(2) . . ?
C60A N7A C55A 115(2) . . ?
C40 C43A C44A 122(3) . . ?
C40 C43A C47A 134(3) . . ?
C44A C43A C47A 104(2) . . ?
C43A C44A H44A 117.0 . . ?
C45A C44A C43A 126(3) . . ?
C45A C44A H44A 117.0 . . ?
N6A C45A C44A 121(3) . . ?
N6A C45A H45A 119.4 . . ?
C44A C45A H45A 119.4 . . ?
N6A C46A H46A 119.7 . . ?
N6A C46A C47A 120.5(18) . . ?
C47A C46A H46A 119.7 . . ?
C43A C47A H47A 116.5 . . ?
C46A C47A C43A 127(2) . . ?
C46A C47A H47A 116.5 . . ?
N6A C48A H48C 110.0 . . ?
N6A C48A H48D 110.0 . . ?
N6A C48A C49A 109(3) . . ?
H48C C48A H48D 108.3 . . ?
C49A C48A H48C 110.0 . . ?
C49A C48A H48D 110.0 . . ?
C50A C49A C48A 122(3) . . ?
C54A C49A C48A 116(4) . . ?
C54A C49A C50A 120(3) . . ?
C49A C50A H50A 119.4 . . ?
C51A C50A C49A 121(3) . . ?
C51A C50A H50A 119.4 . . ?
C50A C51A H51A 118.7 . . ?
C50A C51A C52A 123(3) . . ?
C52A C51A H51A 118.7 . . ?
C51A C52A C55A 121(3) . . ?
C53A C52A C51A 117(3) . . ?
C53A C52A C55A 121(3) . . ?
C52A C53A H53A 118.3 . . ?
C52A C53A C54A 123(3) . . ?
C54A C53A H53A 118.3 . . ?
C49A C54A C53A 116(4) . . ?
C49A C54A H54A 122.2 . . ?
C53A C54A H54A 122.2 . . ?
N7A C55A H55C 110.1 . . ?
N7A C55A H55D 110.1 . . ?
C52A C55A N7A 107.9(18) . . ?
C52A C55A H55C 110.1 . . ?
C52A C55A H55D 110.1 . . ?
H55C C55A H55D 108.4 . . ?
N7A C56A H56A 120.1 . . ?
N7A C56A C57A 120(3) . . ?
C57A C56A H56A 120.1 . . ?
C56A C57A H57A 120.5 . . ?
C58A C57A C56A 119(3) . . ?
C58A C57A H57A 120.5 . . ?
C57A C58A C61 122(2) . . ?
C59A C58A C61 118(2) . . ?
C59A C58A C57A 120(3) . . ?
C58A C59A H59A 119.7 . . ?
C58A C59A C60A 121(2) . . ?
C60A C59A H59A 119.7 . . ?
N7A C60A C59A 115.5(19) . . ?
N7A C60A H60A 122.2 . . ?
C59A C60A H60A 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 1.0(6) . . . . ?
N2 C9 C10 C6 -0.3(6) . . . . ?
N2 C11 C12 C13 -85.4(5) . . . . ?
N2 C11 C12 C17 88.7(4) . . . . ?
N3 C19 C20 C21 -1.5(6) . . . . ?
N4 C27 C28 C24 -0.6(6) . . . . ?
N4 C29 C30 C31 -90.7(5) . . . . ?
N4 C29 C30 C35 85.1(4) . . . . ?
N5 C38 C39 C40 -1.0(7) . . . . ?
N6 C46 C47 C43 -0.1(11) . . . . ?
N6 C48 C49 C50 -86.8(11) . . . . ?
N6 C48 C49 C54 86.8(10) . . . . ?
N7 C56 C57 C58 -0.9(15) . . . . ?
N8 C64 C65 C61 -1.2(6) . . . . ?
C1 N1 C5 C4 3.2(7) . . . . ?
C1 N1 C36 C33 -84.3(5) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C3 C6 -175.9(4) . . . . ?
C2 C3 C4 C5 -2.0(6) . . . . ?
C2 C3 C6 C7 3.2(6) . . . . ?
C2 C3 C6 C10 -178.7(4) . . . . ?
C3 C4 C5 N1 -0.4(7) . . . . ?
C3 C6 C7 C8 175.9(4) . . . . ?
C3 C6 C10 C9 -176.3(4) . . . . ?
C4 C3 C6 C7 -174.3(4) . . . . ?
C4 C3 C6 C10 3.8(6) . . . . ?
C5 N1 C1 C2 -3.6(6) . . . . ?
C5 N1 C36 C33 92.6(5) . . . . ?
C6 C3 C4 C5 175.6(4) . . . . ?
C6 C7 C8 N2 1.2(6) . . . . ?
C7 C6 C10 C9 1.9(6) . . . . ?
C8 N2 C9 C10 -0.9(6) . . . . ?
C8 N2 C11 C12 77.3(5) . . . . ?
C9 N2 C8 C7 0.4(6) . . . . ?
C9 N2 C11 C12 -95.9(5) . . . . ?
C10 C6 C7 C8 -2.3(6) . . . . ?
C11 N2 C8 C7 -172.7(4) . . . . ?
C11 N2 C9 C10 172.1(4) . . . . ?
C11 C12 C13 C14 171.2(4) . . . . ?
C11 C12 C17 C16 -171.1(4) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C12 C17 C16 3.1(6) . . . . ?
C13 C14 C15 C16 4.4(6) . . . . ?
C13 C14 C15 C18 -173.7(4) . . . . ?
C14 C15 C16 C17 -4.2(6) . . . . ?
C14 C15 C18 N3 88.2(5) . . . . ?
C15 C16 C17 C12 0.5(6) . . . . ?
C16 C15 C18 N3 -89.8(5) . . . . ?
C17 C12 C13 C14 -2.9(6) . . . . ?
C18 N3 C19 C20 172.5(4) . . . . ?
C18 N3 C23 C22 -172.7(4) . . . . ?
C18 C15 C16 C17 173.8(4) . . . . ?
C19 N3 C18 C15 -83.3(5) . . . . ?
C19 N3 C23 C22 0.6(6) . . . . ?
C19 C20 C21 C22 4.0(6) . . . . ?
C19 C20 C21 C24 -173.0(4) . . . . ?
C20 C21 C22 C23 -4.4(6) . . . . ?
C20 C21 C24 C25 -15.8(6) . . . . ?
C20 C21 C24 C28 159.6(4) . . . . ?
C21 C22 C23 N3 2.1(6) . . . . ?
C21 C24 C25 C26 174.1(4) . . . . ?
C21 C24 C28 C27 -173.4(4) . . . . ?
C22 C21 C24 C25 167.3(4) . . . . ?
C22 C21 C24 C28 -17.3(6) . . . . ?
C23 N3 C18 C15 90.2(5) . . . . ?
C23 N3 C19 C20 -0.9(6) . . . . ?
C24 C21 C22 C23 172.6(4) . . . . ?
C24 C25 C26 N4 -0.8(6) . . . . ?
C25 C24 C28 C27 2.2(6) . . . . ?
C26 N4 C27 C28 -1.8(6) . . . . ?
C26 N4 C29 C30 100.4(5) . . . . ?
C27 N4 C26 C25 2.5(6) . . . . ?
C27 N4 C29 C30 -77.0(5) . . . . ?
C28 C24 C25 C26 -1.5(6) . . . . ?
C29 N4 C26 C25 -174.8(4) . . . . ?
C29 N4 C27 C28 175.6(4) . . . . ?
C29 C30 C31 C32 164.4(4) . . . . ?
C29 C30 C31 C66 -18.4(6) . . . . ?
C29 C30 C35 C34 -170.1(4) . . . . ?
C30 C31 C32 C33 6.2(6) . . . . ?
C30 C31 C66 N8 -95.5(4) . . . . ?
C31 C30 C35 C34 6.1(6) . . . . ?
C31 C32 C33 C34 4.9(6) . . . . ?
C31 C32 C33 C36 -171.7(3) . . . . ?
C32 C31 C66 N8 81.7(4) . . . . ?
C32 C33 C34 C35 -10.3(6) . . . . ?
C32 C33 C34 C37 166.0(4) . . . . ?
C32 C33 C36 N1 88.7(4) . . . . ?
C33 C34 C35 C30 4.9(6) . . . . ?
C33 C34 C37 N5 -88.3(5) . . . . ?
C34 C33 C36 N1 -87.7(5) . . . . ?
C35 C30 C31 C32 -11.4(5) . . . . ?
C35 C30 C31 C66 165.7(3) . . . . ?
C35 C34 C37 N5 88.1(5) . . . . ?
C36 N1 C1 C2 173.4(4) . . . . ?
C36 N1 C5 C4 -173.6(4) . . . . ?
C36 C33 C34 C35 166.0(4) . . . . ?
C36 C33 C34 C37 -17.7(6) . . . . ?
C37 N5 C38 C39 175.8(4) . . . . ?
C37 N5 C42 C41 -175.9(5) . . . . ?
C37 C34 C35 C30 -171.7(4) . . . . ?
C38 N5 C37 C34 -82.3(5) . . . . ?
C38 N5 C42 C41 0.3(8) . . . . ?
C38 C39 C40 C41 2.4(7) . . . . ?
C38 C39 C40 C43 178.8(5) . . . . ?
C38 C39 C40 C43A -159.9(13) . . . . ?
C39 C40 C41 C42 -2.5(8) . . . . ?
C39 C40 C43 C44 11.5(9) . . . . ?
C39 C40 C43 C47 -174.6(6) . . . . ?
C39 C40 C43A C44A -10(3) . . . . ?
C39 C40 C43A C47A -180(2) . . . . ?
C40 C41 C42 N5 1.2(9) . . . . ?
C40 C43 C44 C45 172.8(7) . . . . ?
C40 C43 C47 C46 -172.8(7) . . . . ?
C40 C43A C44A C45A -172(2) . . . . ?
C40 C43A C47A C46A 175(2) . . . . ?
C41 C40 C43 C44 -172.3(6) . . . . ?
C41 C40 C43 C47 1.6(9) . . . . ?
C41 C40 C43A C44A -173(2) . . . . ?
C41 C40 C43A C47A 18(3) . . . . ?
C42 N5 C37 C34 94.0(5) . . . . ?
C42 N5 C38 C39 -0.4(7) . . . . ?
C43 C40 C41 C42 -178.9(6) . . . . ?
C43 C40 C43A C44A 75(5) . . . . ?
C43 C40 C43A C47A -94(6) . . . . ?
C43 C44 C45 N6 0.1(12) . . . . ?
C44 C43 C47 C46 1.2(11) . . . . ?
C45 N6 C46 C47 -1.1(11) . . . . ?
C45 N6 C48 C49 77.8(10) . . . . ?
C46 N6 C45 C44 1.1(11) . . . . ?
C46 N6 C48 C49 -93.2(9) . . . . ?
C47 C43 C44 C45 -1.2(11) . . . . ?
C48 N6 C45 C44 -169.8(7) . . . . ?
C48 N6 C46 C47 169.7(7) . . . . ?
C48 C49 C50 C51 171.6(10) . . . . ?
C48 C49 C54 C53 -170.5(9) . . . . ?
C49 C50 C51 C52 -2.5(15) . . . . ?
C50 C49 C54 C53 3.2(13) . . . . ?
C50 C51 C52 C53 5.8(15) . . . . ?
C50 C51 C52 C55 -171.0(8) . . . . ?
C51 C52 C53 C54 -4.6(14) . . . . ?
C51 C52 C55 N7 85.0(10) . . . . ?
C52 C53 C54 C49 0.0(13) . . . . ?
C53 C52 C55 N7 -91.9(9) . . . . ?
C54 C49 C50 C51 -2.0(14) . . . . ?
C55 N7 C56 C57 172.9(8) . . . . ?
C55 N7 C60 C59 -174.3(6) . . . . ?
C55 C52 C53 C54 172.3(7) . . . . ?
C56 N7 C55 C52 -84.2(9) . . . . ?
C56 N7 C60 C59 0.2(10) . . . . ?
C56 C57 C58 C59 4.7(14) . . . . ?
C56 C57 C58 C61 -176.9(8) . . . . ?
C57 C58 C59 C60 -5.9(12) . . . . ?
C57 C58 C61 C62 -1.4(11) . . . . ?
C57 C58 C61 C65 171.3(7) . . . . ?
C57 C58 C61 C58A -51(4) . . . . ?
C58 C59 C60 N7 3.7(11) . . . . ?
C58 C61 C62 C63 168.9(5) . . . . ?
C58 C61 C65 C64 -169.1(5) . . . . ?
C58 C61 C58A C57A 114(6) . . . . ?
C58 C61 C58A C59A -61(3) . . . . ?
C59 C58 C61 C62 176.9(6) . . . . ?
C59 C58 C61 C65 -10.3(10) . . . . ?
C59 C58 C61 C58A 127(5) . . . . ?
C60 N7 C55 C52 90.4(8) . . . . ?
C60 N7 C56 C57 -1.6(12) . . . . ?
C61 C58 C59 C60 175.7(7) . . . . ?
C61 C62 C63 N8 0.4(7) . . . . ?
C61 C58A C59A C60A 163.2(19) . . . . ?
C62 C61 C65 C64 4.3(6) . . . . ?
C62 C61 C58A C57A -24(3) . . . . ?
C62 C61 C58A C59A 161.4(18) . . . . ?
C63 N8 C64 C65 -2.5(6) . . . . ?
C63 N8 C66 C31 99.5(4) . . . . ?
C64 N8 C63 C62 2.9(6) . . . . ?
C64 N8 C66 C31 -78.3(4) . . . . ?
C65 C61 C62 C63 -3.9(7) . . . . ?
C65 C61 C58A C57A 167(2) . . . . ?
C65 C61 C58A C59A -8(3) . . . . ?
C66 N8 C63 C62 -174.9(4) . . . . ?
C66 N8 C64 C65 175.3(4) . . . . ?
C66 C31 C32 C33 -171.1(3) . . . . ?
O1 C67 C68 C69 178.1(4) . . . . ?
O1 C67 C72 C71 -177.8(3) . . . . ?
O1 C67 C72 C73 4.3(6) . . . . ?
O1 C77 C78 O2 53.9(6) . . . . ?
O2 C79 C80 O3 59.6(6) . . . . ?
O3 C81 C82 O4 57.7(6) . . . . ?
O4 C83 C84 O5 75.5(5) . . . . ?
O5 C85 C86 O6 75.1(5) . . . . ?
O6 C87 C88 O7 68.2(5) . . . . ?
O7 C89 C90 C91 177.4(4) . . . . ?
O7 C89 C94 C93 -178.2(4) . . . . ?
O7 C89 C94 C95 0.6(7) . . . . ?
O8 C99 C100 O9 64.0(11) . . . . ?
O8 C99 C100 C99A -59.9(9) . . . . ?
O8 C99A C100 O9 -53.4(15) . . . . ?
O8 C99A C100 C99 42.6(7) . . . . ?
O9 C101 C102 O10 -52.3(9) . . . . ?
O10 C103 C104 O11 59.5(8) . . . . ?
O11 C105 C106 O12 66.9(10) . . . . ?
O11 C105 C206 O12 -43(3) . . . . ?
O12 C107 C108 O13 67.1(8) . . . . ?
O13 C109 C110 O14 65.7(5) . . . . ?
C67 O1 C77 C78 82.8(6) . . . . ?
C67 C68 C69 C70 -0.7(7) . . . . ?
C67 C72 C73 C74 176.1(4) . . . . ?
C68 C67 C72 C71 1.0(6) . . . . ?
C68 C67 C72 C73 -176.9(4) . . . . ?
C68 C69 C70 C71 1.5(6) . . . . ?
C69 C70 C71 C72 -1.0(6) . . . . ?
C69 C70 C71 C76 177.9(4) . . . . ?
C70 C71 C72 C67 -0.2(6) . . . . ?
C70 C71 C72 C73 177.7(4) . . . . ?
C70 C71 C76 O14 3.9(5) . . . . ?
C70 C71 C76 C75 -175.6(4) . . . . ?
C71 C72 C73 C74 -1.8(6) . . . . ?
C72 C67 C68 C69 -0.5(7) . . . . ?
C72 C71 C76 O14 -177.3(3) . . . . ?
C72 C71 C76 C75 3.3(6) . . . . ?
C72 C73 C74 C75 2.8(6) . . . . ?
C73 C74 C75 C76 -0.7(6) . . . . ?
C74 C75 C76 O14 178.2(4) . . . . ?
C74 C75 C76 C71 -2.3(6) . . . . ?
C76 O14 C110 C109 -148.1(4) . . . . ?
C76 C71 C72 C67 -179.1(4) . . . . ?
C76 C71 C72 C73 -1.2(5) . . . . ?
C77 O1 C67 C68 4.7(7) . . . . ?
C77 O1 C67 C72 -176.6(4) . . . . ?
C78 O2 C79 C80 169.3(5) . . . . ?
C79 O2 C78 C77 152.3(5) . . . . ?
C80 O3 C81 C82 -170.9(5) . . . . ?
C81 O3 C80 C79 152.7(5) . . . . ?
C82 O4 C83 C84 83.8(5) . . . . ?
C83 O4 C82 C81 70.6(6) . . . . ?
C84 O5 C85 C86 76.5(5) . . . . ?
C85 O5 C84 C83 160.3(4) . . . . ?
C86 O6 C87 C88 98.2(5) . . . . ?
C87 O6 C86 C85 -150.2(4) . . . . ?
C88 O7 C89 C90 -2.9(7) . . . . ?
C88 O7 C89 C94 177.5(4) . . . . ?
C89 O7 C88 C87 -150.7(4) . . . . ?
C89 C90 C91 C92 2.1(7) . . . . ?
C89 C94 C95 C96 179.9(6) . . . . ?
C90 C89 C94 C93 2.2(7) . . . . ?
C90 C89 C94 C95 -179.0(5) . . . . ?
C90 C91 C92 C93 -0.2(7) . . . . ?
C91 C92 C93 C94 -0.7(7) . . . . ?
C91 C92 C93 C98 178.1(5) . . . . ?
C92 C93 C94 C89 -0.3(8) . . . . ?
C92 C93 C94 C95 -179.1(5) . . . . ?
C92 C93 C98 O8 1.6(9) . . . . ?
C92 C93 C98 C97 -180.0(7) . . . . ?
C93 C94 C95 C96 -1.3(9) . . . . ?
C94 C89 C90 C91 -3.1(7) . . . . ?
C94 C93 C98 O8 -179.6(6) . . . . ?
C94 C93 C98 C97 -1.1(10) . . . . ?
C94 C95 C96 C97 -0.5(11) . . . . ?
C95 C96 C97 C98 1.4(13) . . . . ?
C96 C97 C98 O8 177.7(8) . . . . ?
C96 C97 C98 C93 -0.6(13) . . . . ?
C98 O8 C99 C100 109.7(10) . . . . ?
C98 O8 C99A C100 170.3(9) . . . . ?
C98 C93 C94 C89 -179.1(5) . . . . ?
C98 C93 C94 C95 2.1(8) . . . . ?
C99 O8 C98 C93 156.7(9) . . . . ?
C99 O8 C98 C97 -21.7(15) . . . . ?
C99 O8 C99A C100 -53.9(10) . . . . ?
C99A O8 C98 C93 -158.9(6) . . . . ?
C99A O8 C98 C97 22.8(10) . . . . ?
C99A O8 C99 C100 43.1(7) . . . . ?
C100 O9 C101 C102 -164.6(7) . . . . ?
C101 O9 C100 C99 -178.8(8) . . . . ?
C101 O9 C100 C99A -111.0(13) . . . . ?
C102 O10 C103 C104 -97.0(7) . . . . ?
C103 O10 C102 C101 -157.9(6) . . . . ?
C104 O11 C105 C106 90.8(8) . . . . ?
C104 O11 C105 C206 147(2) . . . . ?
C105 O11 C104 C103 74.1(8) . . . . ?
C106 O12 C206 C105 -64(2) . . . . ?
C106 O12 C107 C108 71.7(8) . . . . ?
C106 C105 C206 O12 51.3(17) . . . . ?
C206 O12 C106 C105 34.9(12) . . . . ?
C206 O12 C107 C108 112.2(13) . . . . ?
C206 C105 C106 O12 -52.1(15) . . . . ?
C107 O12 C106 C105 167.2(6) . . . . ?
C107 O12 C206 C105 -133.2(19) . . . . ?
C108 O13 C109 C110 111.6(6) . . . . ?
C109 O13 C108 C107 -153.7(5) . . . . ?
C110 O14 C76 C71 178.9(4) . . . . ?
C110 O14 C76 C75 -1.7(6) . . . . ?
N6A C46A C47A C43A -4(4) . . . . ?
N6A C48A C49A C50A -85(3) . . . . ?
N6A C48A C49A C54A 85(4) . . . . ?
N7A C56A C57A C58A 1(5) . . . . ?
C43A C40 C41 C42 161.2(13) . . . . ?
C43A C40 C43 C44 -94(5) . . . . ?
C43A C40 C43 C47 80(5) . . . . ?
C43A C44A C45A N6A -4(4) . . . . ?
C44A C43A C47A C46A 4(3) . . . . ?
C45A N6A C46A C47A 0(4) . . . . ?
C45A N6A C48A C49A 80(3) . . . . ?
C46A N6A C45A C44A 4(4) . . . . ?
C46A N6A C48A C49A -97(3) . . . . ?
C47A C43A C44A C45A 0(4) . . . . ?
C48A N6A C45A C44A -172(3) . . . . ?
C48A N6A C46A C47A 176(3) . . . . ?
C48A C49A C50A C51A 170(3) . . . . ?
C48A C49A C54A C53A -172(3) . . . . ?
C49A C50A C51A C52A 0(4) . . . . ?
C50A C49A C54A C53A -2(5) . . . . ?
C50A C51A C52A C53A 2(3) . . . . ?
C50A C51A C52A C55A -168(2) . . . . ?
C51A C52A C53A C54A -4(4) . . . . ?
C51A C52A C55A N7A 81(3) . . . . ?
C52A C53A C54A C49A 4(5) . . . . ?
C53A C52A C55A N7A -89(3) . . . . ?
C54A C49A C50A C51A 0(5) . . . . ?
C55A N7A C56A C57A 173(3) . . . . ?
C55A N7A C60A C59A -176.7(19) . . . . ?
C55A C52A C53A C54A 166(3) . . . . ?
C56A N7A C55A C52A -83(3) . . . . ?
C56A N7A C60A C59A 1(4) . . . . ?
C56A C57A C58A C61 -167(3) . . . . ?
C56A C57A C58A C59A 8(5) . . . . ?
C57A C58A C59A C60A -12(4) . . . . ?
C58A C61 C62 C63 -174.9(13) . . . . ?
C58A C61 C65 C64 173.1(15) . . . . ?
C58A C59A C60A N7A 7(3) . . . . ?
C60A N7A C55A C52A 95(3) . . . . ?
C60A N7A C56A C57A -5(5) . . . . ?

_smtbx_masks_special_details     
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement. Only the
atoms used in the refinement model are reported in the formula here.

Total solvent accessible volume / cell = 4095.6 Ang^3^ [26.8%]
Total electron count / cell = 1029.7
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.584 0.000 -0.017 2047.8 514.9 ?
2 -0.138 0.500 -0.942 2047.8 514.9 ?

# end Validation Reply Form
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact H62 .. H57A .. 1.79 Ang.
RESPONSE: Hydrogen contact involving calculated hydrogens on disorered carbon
atoms. This contact is likely not real.
;
_vrf_PLAT431_I                   
;
PROBLEM: Short Inter HL..A Contact F45 .. N7A .. 2.45 Ang.
RESPONSE: This contact is between two disordered species and is likely not
real.
;
_vrf_PLAT602_I                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: The solvent-masking procedure in Olex2 was used to remove the
electronic contribution of disordered solvent molecules.
;


_database_code_depnum_ccdc_archive 'CCDC 915345'