# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Zheng, Bian'
_publ_contact_author_email       bianzh@ciac.jl.cn

_publ_section_title              
;
Self-discriminating and hierarchical
assembly of racemic binaphthyl-bisbipyridines and silver ions:
from metallocycles to gel nanofibers
;
loop_
_publ_author_name
'Bian Zheng'
'Chuanqing Kang'
'Yabing He'
'Lianxun Gao'

# Attachment '-rac--1AgPF6.cif'

data_(rac)-1AgPF6
_database_code_depnum_ccdc_archive 'CCDC 774705'
#TrackingRef '-rac--1AgPF6.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H68 Ag2 F12 N8 O8 P2'
_chemical_formula_weight         1871.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6460(8)
_cell_length_b                   13.9854(13)
_cell_length_c                   18.4584(17)
_cell_angle_alpha                89.7640(10)
_cell_angle_beta                 84.3230(10)
_cell_angle_gamma                74.2640(10)
_cell_volume                     2137.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    6611
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      24.71

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8093
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16807
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.09
_reflns_number_total             7519
_reflns_number_gt                5567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7519
_refine_ls_number_parameters     570
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.2372
_refine_ls_wR_factor_gt          0.2194
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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
Ag1 Ag 0.22203(6) 0.42970(3) 1.05060(2) 0.0464(2) Uani 1 1 d . . .
O1 O 0.1508(4) 0.0819(3) 0.79860(18) 0.0339(8) Uani 1 1 d . . .
O2 O 0.4246(5) -0.0050(3) 0.7916(2) 0.0473(10) Uani 1 1 d . . .
O3 O -0.1164(5) 0.0016(3) 0.7363(2) 0.0502(11) Uani 1 1 d . . .
O4 O -0.2525(6) 0.0521(4) 0.6312(3) 0.0722(15) Uani 1 1 d . . .
N1 N 0.2958(6) 0.5171(3) 0.9524(2) 0.0373(11) Uani 1 1 d . . .
N2 N 0.1048(6) 0.3908(3) 0.9473(2) 0.0360(10) Uani 1 1 d . . .
N3 N -0.2127(6) -0.3023(4) 0.8642(2) 0.0417(11) Uani 1 1 d . . .
N4 N -0.2495(6) -0.4862(4) 0.8334(3) 0.0432(12) Uani 1 1 d . . .
C1 C 0.3601(7) 0.5940(4) 0.9585(3) 0.0420(13) Uani 1 1 d . . .
H1 H 0.3989 0.6035 1.0024 0.050 Uiso 1 1 calc R . .
C2 C 0.3719(8) 0.6588(4) 0.9042(3) 0.0461(15) Uani 1 1 d . . .
H2 H 0.4150 0.7117 0.9112 0.055 Uiso 1 1 calc R . .
C3 C 0.3184(9) 0.6436(5) 0.8389(4) 0.0576(18) Uani 1 1 d . . .
H3 H 0.3261 0.6856 0.8003 0.069 Uiso 1 1 calc R . .
C4 C 0.2526(9) 0.5647(4) 0.8316(3) 0.0504(16) Uani 1 1 d . . .
H4 H 0.2153 0.5534 0.7877 0.061 Uiso 1 1 calc R . .
C5 C 0.2424(7) 0.5037(4) 0.8881(3) 0.0363(12) Uani 1 1 d . . .
C6 C 0.1672(6) 0.4193(4) 0.8837(3) 0.0332(11) Uani 1 1 d . . .
C7 C 0.1672(7) 0.3722(4) 0.8171(3) 0.0373(12) Uani 1 1 d . . .
H7 H 0.2140 0.3929 0.7745 0.045 Uiso 1 1 calc R . .
C8 C 0.0966(7) 0.2939(4) 0.8151(3) 0.0375(12) Uani 1 1 d . . .
C9 C 0.0285(7) 0.2661(4) 0.8805(3) 0.0374(12) Uani 1 1 d . . .
H9 H -0.0206 0.2145 0.8816 0.045 Uiso 1 1 calc R . .
C10 C 0.0351(7) 0.3164(4) 0.9440(3) 0.0388(13) Uani 1 1 d . . .
H10 H -0.0118 0.2973 0.9872 0.047 Uiso 1 1 calc R . .
C11 C 0.0928(7) 0.2437(4) 0.7442(3) 0.0386(13) Uani 1 1 d . . .
C12 C 0.0549(7) 0.2989(4) 0.6836(3) 0.0425(14) Uani 1 1 d . . .
H12 H 0.0381 0.3674 0.6867 0.051 Uiso 1 1 calc R . .
C13 C 0.0406(7) 0.2549(4) 0.6163(3) 0.0394(13) Uani 1 1 d . . .
C14 C -0.0055(8) 0.3144(5) 0.5552(3) 0.0488(15) Uani 1 1 d . . .
H14 H -0.0241 0.3831 0.5583 0.059 Uiso 1 1 calc R . .
C15 C -0.0221(8) 0.2698(5) 0.4918(3) 0.0523(16) Uani 1 1 d . . .
H15 H -0.0557 0.3086 0.4522 0.063 Uiso 1 1 calc R . .
C16 C 0.0112(8) 0.1652(5) 0.4856(3) 0.0468(15) Uani 1 1 d . . .
H16 H 0.0026 0.1352 0.4418 0.056 Uiso 1 1 calc R . .
C17 C 0.0557(7) 0.1090(5) 0.5441(3) 0.0412(13) Uani 1 1 d . . .
H17 H 0.0769 0.0403 0.5399 0.049 Uiso 1 1 calc R . .
C18 C 0.0707(7) 0.1516(4) 0.6109(3) 0.0364(12) Uani 1 1 d . . .
C19 C 0.1125(6) 0.0931(4) 0.6734(3) 0.0333(11) Uani 1 1 d . . .
C20 C 0.1219(6) 0.1388(4) 0.7380(3) 0.0335(11) Uani 1 1 d . . .
C21 C 0.3012(7) 0.0710(4) 0.8267(3) 0.0384(12) Uani 1 1 d . . .
H21A H 0.3306 0.1330 0.8217 0.046 Uiso 1 1 calc R . .
H21B H 0.2899 0.0572 0.8782 0.046 Uiso 1 1 calc R . .
C22 C 0.4089(9) -0.1009(5) 0.8094(4) 0.0611(19) Uani 1 1 d . . .
H22A H 0.4264 -0.1132 0.8595 0.092 Uiso 1 1 calc R . .
H22B H 0.4873 -0.1499 0.7790 0.092 Uiso 1 1 calc R . .
H22C H 0.3023 -0.1043 0.8018 0.092 Uiso 1 1 calc R . .
C23 C 0.1402(6) -0.0179(4) 0.6710(3) 0.0343(12) Uani 1 1 d . . .
C24 C 0.2883(7) -0.0809(4) 0.6365(3) 0.0363(12) Uani 1 1 d . . .
C25 C 0.4122(7) -0.0417(5) 0.6019(3) 0.0458(14) Uani 1 1 d . . .
H25 H 0.3991 0.0265 0.6023 0.055 Uiso 1 1 calc R . .
C26 C 0.5491(8) -0.1041(6) 0.5685(4) 0.063(2) Uani 1 1 d . . .
H26 H 0.6305 -0.0784 0.5468 0.075 Uiso 1 1 calc R . .
C27 C 0.5686(9) -0.2064(6) 0.5663(5) 0.074(2) Uani 1 1 d . . .
H27 H 0.6607 -0.2479 0.5411 0.089 Uiso 1 1 calc R . .
C28 C 0.4565(9) -0.2461(5) 0.6000(4) 0.0590(19) Uani 1 1 d . . .
H28 H 0.4736 -0.3147 0.5996 0.071 Uiso 1 1 calc R . .
C29 C 0.3119(7) -0.1836(4) 0.6361(3) 0.0389(13) Uani 1 1 d . . .
C30 C 0.1943(7) -0.2245(4) 0.6741(3) 0.0381(13) Uani 1 1 d . . .
H30 H 0.2107 -0.2931 0.6741 0.046 Uiso 1 1 calc R . .
C31 C 0.0569(7) -0.1642(4) 0.7108(3) 0.0370(12) Uani 1 1 d . . .
C32 C 0.0301(7) -0.0586(4) 0.7052(3) 0.0371(12) Uani 1 1 d . . .
C33 C -0.2505(8) 0.0003(5) 0.6946(4) 0.064(2) Uani 1 1 d . . .
H33A H -0.2450 -0.0682 0.6829 0.077 Uiso 1 1 calc R . .
H33B H -0.3510 0.0282 0.7248 0.077 Uiso 1 1 calc R . .
C34 C -0.3165(11) 0.1586(6) 0.6418(7) 0.107(4) Uani 1 1 d . . .
H34A H -0.4306 0.1745 0.6560 0.161 Uiso 1 1 calc R . .
H34B H -0.2971 0.1910 0.5972 0.161 Uiso 1 1 calc R . .
H34C H -0.2642 0.1811 0.6793 0.161 Uiso 1 1 calc R . .
C35 C -0.1716(8) -0.2194(5) 0.8810(3) 0.0452(14) Uani 1 1 d . . .
H35 H -0.1983 -0.1944 0.9285 0.054 Uiso 1 1 calc R . .
C36 C -0.0940(7) -0.1701(4) 0.8332(3) 0.0412(13) Uani 1 1 d . . .
H36 H -0.0709 -0.1123 0.8477 0.049 Uiso 1 1 calc R . .
C37 C -0.0486(7) -0.2078(4) 0.7610(3) 0.0391(13) Uani 1 1 d . . .
C38 C -0.0927(7) -0.2913(4) 0.7432(3) 0.0397(13) Uani 1 1 d . . .
H38 H -0.0673 -0.3177 0.6961 0.048 Uiso 1 1 calc R . .
C39 C -0.1751(7) -0.3365(4) 0.7952(3) 0.0366(12) Uani 1 1 d . . .
C40 C -0.2295(8) -0.4250(4) 0.7776(3) 0.0424(13) Uani 1 1 d . . .
C41 C -0.2684(9) -0.4403(5) 0.7078(3) 0.0531(16) Uani 1 1 d . . .
H41 H -0.2579 -0.3963 0.6709 0.064 Uiso 1 1 calc R . .
C42 C -0.3227(10) -0.5221(6) 0.6946(4) 0.064(2) Uani 1 1 d . . .
H42 H -0.3429 -0.5365 0.6479 0.077 Uiso 1 1 calc R . .
C43 C -0.3463(10) -0.5813(5) 0.7509(4) 0.066(2) Uani 1 1 d . . .
H43 H -0.3899 -0.6341 0.7439 0.079 Uiso 1 1 calc R . .
C44 C -0.3046(9) -0.5618(5) 0.8184(4) 0.0532(16) Uani 1 1 d . . .
H44 H -0.3162 -0.6050 0.8557 0.064 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 1.0000 0.0630(8) Uani 1 2 d S . .
F1 F -0.1261(12) 0.0893(7) 1.0355(7) 0.242(6) Uani 1 1 d . . .
F2 F 0.0385(15) -0.0289(7) 1.0778(3) 0.197(5) Uani 1 1 d . . .
F3 F 0.1289(9) 0.0582(6) 0.9991(3) 0.132(3) Uani 1 1 d . . .
P2 P 0.3236(5) 0.4720(3) 0.5780(2) 0.0645(10) Uani 0.50 1 d PD . .
F4 F 0.1472(9) 0.5134(5) 0.6062(6) 0.146(7) Uani 0.50 1 d PD . .
F5 F 0.5144(8) 0.4318(7) 0.5518(4) 0.097(3) Uani 0.50 1 d PD . .
F6 F 0.2870(13) 0.4564(13) 0.5003(5) 0.169(5) Uani 0.50 1 d PD . .
F7 F 0.3347(13) 0.5770(6) 0.5508(11) 0.171(8) Uani 0.50 1 d PD . .
F8 F 0.3711(13) 0.5165(13) 0.6474(7) 0.169(5) Uani 0.50 1 d PD . .
F9 F 0.3226(13) 0.3641(6) 0.5903(11) 0.183(9) Uani 0.50 1 d PD . .

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
Ag1 0.0629(4) 0.0492(3) 0.0325(3) 0.0048(2) -0.0019(2) -0.0253(2)
O1 0.038(2) 0.0340(19) 0.0318(18) 0.0034(15) -0.0043(15) -0.0137(16)
O2 0.039(2) 0.048(2) 0.052(2) 0.0058(19) 0.0019(18) -0.0097(19)
O3 0.047(3) 0.043(2) 0.059(3) -0.008(2) 0.018(2) -0.0193(19)
O4 0.056(3) 0.059(3) 0.105(4) 0.026(3) -0.018(3) -0.018(2)
N1 0.047(3) 0.038(2) 0.029(2) -0.0017(18) -0.0037(19) -0.015(2)
N2 0.040(3) 0.034(2) 0.035(2) 0.0000(19) -0.0016(19) -0.013(2)
N3 0.054(3) 0.043(3) 0.033(2) 0.001(2) 0.001(2) -0.023(2)
N4 0.055(3) 0.038(3) 0.039(3) 0.003(2) 0.003(2) -0.020(2)
C1 0.043(3) 0.042(3) 0.043(3) -0.001(3) -0.009(3) -0.012(3)
C2 0.055(4) 0.035(3) 0.055(4) 0.004(3) -0.019(3) -0.020(3)
C3 0.083(5) 0.047(4) 0.055(4) 0.017(3) -0.024(4) -0.031(4)
C4 0.075(5) 0.041(3) 0.045(3) 0.019(3) -0.021(3) -0.026(3)
C5 0.041(3) 0.033(3) 0.035(3) 0.000(2) -0.007(2) -0.008(2)
C6 0.034(3) 0.032(3) 0.033(3) 0.005(2) -0.005(2) -0.008(2)
C7 0.047(3) 0.033(3) 0.035(3) 0.007(2) -0.008(2) -0.015(2)
C8 0.044(3) 0.035(3) 0.033(3) -0.002(2) -0.007(2) -0.008(2)
C9 0.043(3) 0.034(3) 0.038(3) 0.001(2) -0.001(2) -0.016(2)
C10 0.041(3) 0.038(3) 0.037(3) 0.001(2) -0.001(2) -0.012(2)
C11 0.043(3) 0.035(3) 0.042(3) 0.001(2) -0.007(2) -0.017(2)
C12 0.051(4) 0.041(3) 0.037(3) 0.005(2) -0.011(3) -0.014(3)
C13 0.040(3) 0.042(3) 0.041(3) 0.005(2) -0.010(2) -0.017(3)
C14 0.064(4) 0.050(3) 0.037(3) 0.010(3) -0.010(3) -0.022(3)
C15 0.059(4) 0.063(4) 0.041(3) 0.012(3) -0.015(3) -0.024(3)
C16 0.052(4) 0.059(4) 0.034(3) 0.001(3) -0.009(3) -0.021(3)
C17 0.048(3) 0.046(3) 0.035(3) 0.000(2) -0.004(2) -0.022(3)
C18 0.035(3) 0.042(3) 0.037(3) 0.000(2) -0.001(2) -0.020(2)
C19 0.031(3) 0.039(3) 0.032(3) 0.002(2) -0.001(2) -0.015(2)
C20 0.030(3) 0.038(3) 0.037(3) 0.007(2) -0.006(2) -0.016(2)
C21 0.039(3) 0.042(3) 0.037(3) -0.001(2) -0.007(2) -0.014(2)
C22 0.062(5) 0.044(4) 0.075(5) 0.008(3) -0.029(4) -0.004(3)
C23 0.033(3) 0.042(3) 0.030(3) -0.001(2) -0.004(2) -0.014(2)
C24 0.040(3) 0.044(3) 0.027(3) -0.003(2) 0.001(2) -0.016(2)
C25 0.045(4) 0.055(4) 0.039(3) 0.004(3) 0.001(3) -0.018(3)
C26 0.043(4) 0.071(5) 0.064(4) 0.012(4) 0.022(3) -0.009(3)
C27 0.057(5) 0.064(5) 0.083(5) 0.001(4) 0.029(4) 0.002(4)
C28 0.060(4) 0.051(4) 0.053(4) -0.001(3) 0.013(3) 0.002(3)
C29 0.046(3) 0.044(3) 0.025(3) -0.002(2) 0.000(2) -0.012(3)
C30 0.051(4) 0.033(3) 0.031(3) -0.002(2) -0.007(2) -0.013(2)
C31 0.049(3) 0.038(3) 0.027(3) 0.001(2) -0.003(2) -0.016(2)
C32 0.039(3) 0.035(3) 0.039(3) -0.006(2) 0.001(2) -0.015(2)
C33 0.034(4) 0.053(4) 0.106(6) 0.011(4) -0.001(4) -0.017(3)
C34 0.061(6) 0.062(5) 0.188(12) 0.029(6) 0.006(6) -0.007(4)
C35 0.056(4) 0.049(3) 0.033(3) -0.004(2) -0.002(3) -0.019(3)
C36 0.049(4) 0.040(3) 0.037(3) -0.007(2) -0.004(2) -0.018(3)
C37 0.047(3) 0.037(3) 0.037(3) 0.002(2) -0.005(2) -0.019(3)
C38 0.048(3) 0.043(3) 0.029(3) -0.005(2) -0.002(2) -0.014(3)
C39 0.042(3) 0.037(3) 0.034(3) 0.002(2) -0.003(2) -0.017(2)
C40 0.052(4) 0.038(3) 0.038(3) -0.002(2) 0.003(3) -0.017(3)
C41 0.073(5) 0.057(4) 0.039(3) 0.004(3) -0.002(3) -0.036(3)
C42 0.083(5) 0.071(5) 0.048(4) -0.018(3) -0.003(3) -0.041(4)
C43 0.091(6) 0.043(4) 0.073(5) -0.006(3) -0.001(4) -0.035(4)
C44 0.065(4) 0.041(3) 0.058(4) 0.004(3) 0.001(3) -0.025(3)
P1 0.093(2) 0.0747(18) 0.0353(12) -0.0063(11) 0.0100(12) -0.0518(16)
F1 0.173(8) 0.177(8) 0.363(15) -0.183(10) -0.100(9) 0.005(6)
F2 0.393(15) 0.226(9) 0.085(4) 0.073(5) -0.104(6) -0.251(11)
F3 0.174(6) 0.219(7) 0.059(3) -0.031(4) 0.021(3) -0.158(6)
P2 0.069(3) 0.054(2) 0.076(3) -0.0083(19) -0.016(2) -0.0241(19)
F4 0.104(9) 0.033(4) 0.281(18) 0.008(7) 0.092(10) -0.027(5)
F5 0.074(6) 0.132(9) 0.065(6) -0.015(6) 0.002(5) 0.000(6)
F6 0.138(9) 0.200(11) 0.129(8) -0.085(8) -0.028(7) 0.027(8)
F7 0.100(10) 0.090(9) 0.32(2) -0.017(12) 0.061(12) -0.043(7)
F8 0.138(9) 0.200(11) 0.129(8) -0.085(8) -0.028(7) 0.027(8)
F9 0.124(11) 0.104(10) 0.27(2) 0.081(12) 0.074(12) 0.018(8)

_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
Ag1 N1 2.315(5) . ?
Ag1 N4 2.341(5) 2_557 ?
Ag1 N2 2.376(5) . ?
Ag1 N3 2.384(5) 2_557 ?
O1 C20 1.373(6) . ?
O1 C21 1.417(6) . ?
O2 C21 1.394(7) . ?
O2 C22 1.418(8) . ?
O3 C32 1.387(7) . ?
O3 C33 1.457(8) . ?
O4 C33 1.374(9) . ?
O4 C34 1.449(10) . ?
N1 C1 1.348(8) . ?
N1 C5 1.348(7) . ?
N2 C10 1.342(7) . ?
N2 C6 1.348(7) . ?
N3 C39 1.340(7) . ?
N3 C35 1.347(8) . ?
N3 Ag1 2.384(5) 2_557 ?
N4 C44 1.312(8) . ?
N4 C40 1.364(7) . ?
N4 Ag1 2.341(5) 2_557 ?
C1 C2 1.363(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.500(8) . ?
C6 C7 1.397(8) . ?
C7 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(8) . ?
C8 C11 1.495(8) . ?
C9 C10 1.383(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 C20 1.423(7) . ?
C12 C13 1.419(8) . ?
C12 H12 0.9300 . ?
C13 C18 1.400(8) . ?
C13 C14 1.423(8) . ?
C14 C15 1.367(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.415(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.430(7) . ?
C19 C20 1.376(7) . ?
C19 C23 1.505(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C32 1.343(8) . ?
C23 C24 1.433(8) . ?
C24 C29 1.395(8) . ?
C24 C25 1.426(8) . ?
C25 C26 1.358(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.342(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.423(8) . ?
C30 C31 1.372(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.437(8) . ?
C31 C37 1.480(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.353(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.414(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.372(8) . ?
C38 C39 1.390(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.486(8) . ?
C40 C41 1.396(9) . ?
C41 C42 1.380(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.359(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
P1 F1 1.518(8) 2_557 ?
P1 F1 1.518(8) . ?
P1 F2 1.534(6) 2_557 ?
P1 F2 1.534(6) . ?
P1 F3 1.547(5) . ?
P1 F3 1.547(5) 2_557 ?
P2 F4 1.516(6) . ?
P2 F6 1.528(7) . ?
P2 F9 1.527(7) . ?
P2 F8 1.563(8) . ?
P2 F7 1.576(7) . ?
P2 F5 1.617(6) . ?

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
N1 Ag1 N4 116.86(16) . 2_557 ?
N1 Ag1 N2 71.24(16) . . ?
N4 Ag1 N2 161.46(17) 2_557 . ?
N1 Ag1 N3 163.02(17) . 2_557 ?
N4 Ag1 N3 71.02(16) 2_557 2_557 ?
N2 Ag1 N3 106.16(16) . 2_557 ?
C20 O1 C21 117.2(4) . . ?
C21 O2 C22 112.7(5) . . ?
C32 O3 C33 112.7(5) . . ?
C33 O4 C34 113.7(7) . . ?
C1 N1 C5 117.2(5) . . ?
C1 N1 Ag1 123.8(4) . . ?
C5 N1 Ag1 117.6(4) . . ?
C10 N2 C6 116.8(5) . . ?
C10 N2 Ag1 124.3(4) . . ?
C6 N2 Ag1 114.0(4) . . ?
C39 N3 C35 117.0(5) . . ?
C39 N3 Ag1 113.2(4) . 2_557 ?
C35 N3 Ag1 123.0(4) . 2_557 ?
C44 N4 C40 117.1(5) . . ?
C44 N4 Ag1 126.5(4) . 2_557 ?
C40 N4 Ag1 115.6(4) . 2_557 ?
N1 C1 C2 123.9(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 118.7(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.7(5) . . ?
N1 C5 C6 115.9(5) . . ?
C4 C5 C6 122.3(5) . . ?
N2 C6 C7 122.8(5) . . ?
N2 C6 C5 116.2(5) . . ?
C7 C6 C5 121.0(5) . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 117.8(5) . . ?
C9 C8 C11 121.9(5) . . ?
C7 C8 C11 120.2(5) . . ?
C10 C9 C8 118.9(5) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 124.3(5) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 C20 118.1(5) . . ?
C12 C11 C8 120.3(5) . . ?
C20 C11 C8 121.6(5) . . ?
C11 C12 C13 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C18 C13 C12 119.0(5) . . ?
C18 C13 C14 120.1(5) . . ?
C12 C13 C14 121.0(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.8(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.9(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C17 118.5(5) . . ?
C13 C18 C19 119.4(5) . . ?
C17 C18 C19 122.1(5) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 C23 118.8(5) . . ?
C18 C19 C23 121.3(5) . . ?
O1 C20 C19 118.8(5) . . ?
O1 C20 C11 119.7(5) . . ?
C19 C20 C11 121.4(5) . . ?
O2 C21 O1 112.8(4) . . ?
O2 C21 H21A 109.0 . . ?
O1 C21 H21A 109.0 . . ?
O2 C21 H21B 109.0 . . ?
O1 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C23 C24 119.6(5) . . ?
C32 C23 C19 119.9(5) . . ?
C24 C23 C19 120.4(5) . . ?
C29 C24 C25 118.9(5) . . ?
C29 C24 C23 119.1(5) . . ?
C25 C24 C23 121.9(5) . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.2(6) . . ?
C24 C29 C30 119.8(5) . . ?
C28 C29 C30 121.0(6) . . ?
C31 C30 C29 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 117.9(5) . . ?
C30 C31 C37 120.0(5) . . ?
C32 C31 C37 121.7(5) . . ?
C23 C32 O3 120.1(5) . . ?
C23 C32 C31 122.4(5) . . ?
O3 C32 C31 117.5(5) . . ?
O4 C33 O3 114.0(5) . . ?
O4 C33 H33A 108.8 . . ?
O3 C33 H33A 108.8 . . ?
O4 C33 H33B 108.8 . . ?
O3 C33 H33B 108.8 . . ?
H33A C33 H33B 107.6 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 124.3(5) . . ?
N3 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C38 C37 C36 116.9(5) . . ?
C38 C37 C31 122.7(5) . . ?
C36 C37 C31 120.0(5) . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
N3 C39 C38 122.2(5) . . ?
N3 C39 C40 115.6(5) . . ?
C38 C39 C40 122.2(5) . . ?
N4 C40 C41 121.9(5) . . ?
N4 C40 C39 117.2(5) . . ?
C41 C40 C39 120.7(5) . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C43 C42 C41 119.1(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 119.0(6) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N4 C44 C43 124.2(6) . . ?
N4 C44 H44 117.9 . . ?
C43 C44 H44 117.9 . . ?
F1 P1 F1 179.999(5) 2_557 . ?
F1 P1 F2 85.6(6) 2_557 2_557 ?
F1 P1 F2 94.4(6) . 2_557 ?
F1 P1 F2 94.4(6) 2_557 . ?
F1 P1 F2 85.6(6) . . ?
F2 P1 F2 179.999(2) 2_557 . ?
F1 P1 F3 90.1(5) 2_557 . ?
F1 P1 F3 89.9(5) . . ?
F2 P1 F3 93.2(3) 2_557 . ?
F2 P1 F3 86.8(3) . . ?
F1 P1 F3 89.9(5) 2_557 2_557 ?
F1 P1 F3 90.1(5) . 2_557 ?
F2 P1 F3 86.8(3) 2_557 2_557 ?
F2 P1 F3 93.2(3) . 2_557 ?
F3 P1 F3 179.999(1) . 2_557 ?
F4 P2 F6 93.8(5) . . ?
F4 P2 F9 93.9(4) . . ?
F6 P2 F9 86.6(11) . . ?
F4 P2 F8 89.0(5) . . ?
F6 P2 F8 162.9(11) . . ?
F9 P2 F8 110.1(11) . . ?
F4 P2 F7 91.6(4) . . ?
F6 P2 F7 84.4(11) . . ?
F9 P2 F7 169.8(10) . . ?
F8 P2 F7 78.6(10) . . ?
F4 P2 F5 176.5(5) . . ?
F6 P2 F5 89.3(4) . . ?
F9 P2 F5 87.9(4) . . ?
F8 P2 F5 87.5(4) . . ?
F7 P2 F5 87.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.121


# Attachment '-rac--1.cif'

data_(rac)-1
_database_code_depnum_ccdc_archive 'CCDC 787118'
#TrackingRef '-rac--1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C44 H34 N4 O4'
_chemical_formula_sum            'C44 H34 N4 O4'
_chemical_formula_weight         682.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4815(13)
_cell_length_b                   12.1504(7)
_cell_length_c                   13.4906(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2200(10)
_cell_angle_gamma                90.00
_cell_volume                     3475.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    6900
_cell_measurement_theta_min      0.96
_cell_measurement_theta_max      26.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19104
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.96
_diffrn_reflns_theta_max         26.10
_reflns_number_total             6900
_reflns_number_gt                4115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.6167P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6900
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25212(10) 0.04512(16) 0.18824(15) 0.0238(5) Uani 1 1 d . . .
C2 C 0.33922(11) -0.01990(18) 0.10192(17) 0.0308(5) Uani 1 1 d . . .
H2A H 0.3488 -0.0770 0.1500 0.037 Uiso 1 1 calc R . .
C3 C 0.37450(11) -0.00804(19) 0.02786(18) 0.0363(6) Uani 1 1 d . . .
H3A H 0.4094 -0.0556 0.0259 0.044 Uiso 1 1 calc R . .
C4 C 0.36028(12) 0.0736(2) -0.04600(18) 0.0404(6) Uani 1 1 d . . .
H4A H 0.3850 0.0801 -0.0982 0.048 Uiso 1 1 calc R . .
C5 C 0.31111(11) 0.14329(19) -0.04275(17) 0.0346(6) Uani 1 1 d . . .
H5A H 0.3013 0.1978 -0.0934 0.041 Uiso 1 1 calc R . .
C6 C 0.22540(10) 0.21008(18) 0.04383(16) 0.0301(5) Uani 1 1 d . . .
H6A H 0.2150 0.2647 -0.0065 0.036 Uiso 1 1 calc R . .
C7 C 0.19233(10) 0.20679(17) 0.12192(16) 0.0274(5) Uani 1 1 d . . .
C8 C 0.20674(10) 0.12213(17) 0.19516(16) 0.0256(5) Uani 1 1 d . . .
C9 C 0.28818(10) 0.05192(17) 0.10841(16) 0.0263(5) Uani 1 1 d . . .
C10 C 0.27446(10) 0.13558(17) 0.03494(16) 0.0287(5) Uani 1 1 d . . .
C11 C 0.11064(10) 0.08281(19) 0.25390(19) 0.0365(6) Uani 1 1 d . . .
H11A H 0.0885 0.1023 0.3105 0.044 Uiso 1 1 calc R . .
H11B H 0.0896 0.1223 0.1935 0.044 Uiso 1 1 calc R . .
C12 C 0.11574(14) -0.0917(2) 0.3278(2) 0.0650(9) Uani 1 1 d . . .
H12A H 0.1122 -0.1703 0.3116 0.097 Uiso 1 1 calc R . .
H12B H 0.0842 -0.0717 0.3696 0.097 Uiso 1 1 calc R . .
H12C H 0.1580 -0.0762 0.3644 0.097 Uiso 1 1 calc R . .
C13 C 0.14173(10) 0.28944(17) 0.12620(17) 0.0286(5) Uani 1 1 d . . .
C14 C 0.10059(11) 0.31531(19) 0.03854(17) 0.0361(6) Uani 1 1 d . . .
H14A H 0.1032 0.2778 -0.0224 0.043 Uiso 1 1 calc R . .
C15 C 0.05597(11) 0.3963(2) 0.04189(18) 0.0400(6) Uani 1 1 d . . .
H15A H 0.0289 0.4139 -0.0188 0.048 Uiso 1 1 calc R . .
C16 C 0.08678(10) 0.42442(18) 0.20946(17) 0.0309(5) Uani 1 1 d . . .
C17 C 0.13370(10) 0.34498(17) 0.21296(17) 0.0304(5) Uani 1 1 d . . .
H17A H 0.1602 0.3289 0.2746 0.036 Uiso 1 1 calc R . .
C18 C 0.07827(10) 0.48684(18) 0.30086(18) 0.0334(6) Uani 1 1 d . . .
C19 C 0.05004(11) 0.58979(19) 0.2947(2) 0.0413(6) Uani 1 1 d . . .
H19A H 0.0355 0.6222 0.2311 0.050 Uiso 1 1 calc R . .
C20 C 0.04328(11) 0.6444(2) 0.3816(2) 0.0456(7) Uani 1 1 d . . .
H20A H 0.0239 0.7148 0.3788 0.055 Uiso 1 1 calc R . .
C21 C 0.06483(12) 0.5960(2) 0.4723(2) 0.0516(7) Uani 1 1 d . . .
H21A H 0.0605 0.6313 0.5337 0.062 Uiso 1 1 calc R . .
C22 C 0.09283(14) 0.4948(2) 0.4713(2) 0.0584(8) Uani 1 1 d . . .
H22A H 0.1083 0.4617 0.5343 0.070 Uiso 1 1 calc R . .
C23 C 0.26390(9) -0.04629(16) 0.26254(16) 0.0240(5) Uani 1 1 d . . .
C24 C 0.21012(10) -0.18048(18) 0.13771(17) 0.0312(5) Uani 1 1 d . . .
H24A H 0.2021 -0.1240 0.0886 0.037 Uiso 1 1 calc R . .
C25 C 0.19006(11) -0.28510(19) 0.11396(18) 0.0384(6) Uani 1 1 d . . .
H25A H 0.1682 -0.3006 0.0485 0.046 Uiso 1 1 calc R . .
C26 C 0.20128(11) -0.36976(19) 0.18473(19) 0.0392(6) Uani 1 1 d . . .
H26A H 0.1874 -0.4424 0.1671 0.047 Uiso 1 1 calc R . .
C27 C 0.23200(11) -0.34820(18) 0.27848(19) 0.0359(6) Uani 1 1 d . . .
H27A H 0.2391 -0.4060 0.3264 0.043 Uiso 1 1 calc R . .
C28 C 0.28402(10) -0.21621(17) 0.40395(16) 0.0297(5) Uani 1 1 d . . .
H28A H 0.2909 -0.2736 0.4523 0.036 Uiso 1 1 calc R . .
C29 C 0.30389(10) -0.11176(17) 0.43176(16) 0.0262(5) Uani 1 1 d . . .
C30 C 0.29461(10) -0.02745(16) 0.35750(16) 0.0248(5) Uani 1 1 d . . .
C31 C 0.24256(10) -0.15516(17) 0.23401(16) 0.0261(5) Uani 1 1 d . . .
C32 C 0.25365(10) -0.24104(17) 0.30597(16) 0.0270(5) Uani 1 1 d . . .
C33 C 0.38230(10) 0.09023(19) 0.39755(18) 0.0344(6) Uani 1 1 d . . .
H33A H 0.3943 0.1570 0.4381 0.041 Uiso 1 1 calc R . .
H33B H 0.4018 0.0261 0.4359 0.041 Uiso 1 1 calc R . .
C34 C 0.39225(12) 0.20034(19) 0.25876(19) 0.0432(6) Uani 1 1 d . . .
H34A H 0.4099 0.2006 0.1961 0.065 Uiso 1 1 calc R . .
H34B H 0.4110 0.2604 0.3021 0.065 Uiso 1 1 calc R . .
H34C H 0.3465 0.2105 0.2436 0.065 Uiso 1 1 calc R . .
C35 C 0.33156(10) -0.08850(17) 0.53760(16) 0.0281(5) Uani 1 1 d . . .
C36 C 0.31705(11) 0.00518(18) 0.58846(17) 0.0326(6) Uani 1 1 d . . .
H36A H 0.2899 0.0599 0.5548 0.039 Uiso 1 1 calc R . .
C37 C 0.34228(11) 0.01769(19) 0.68772(18) 0.0375(6) Uani 1 1 d . . .
H37A H 0.3319 0.0828 0.7206 0.045 Uiso 1 1 calc R . .
C38 C 0.39419(10) -0.14574(18) 0.69319(17) 0.0292(5) Uani 1 1 d . . .
C39 C 0.37135(10) -0.16458(18) 0.59293(16) 0.0293(5) Uani 1 1 d . . .
H39A H 0.3829 -0.2298 0.5616 0.035 Uiso 1 1 calc R . .
C40 C 0.43460(10) -0.22836(19) 0.75454(17) 0.0311(5) Uani 1 1 d . . .
C41 C 0.44911(12) -0.2186(2) 0.85736(19) 0.0467(7) Uani 1 1 d . . .
H41A H 0.4352 -0.1566 0.8907 0.056 Uiso 1 1 calc R . .
C42 C 0.48426(12) -0.3006(2) 0.9116(2) 0.0525(8) Uani 1 1 d . . .
H42A H 0.4946 -0.2960 0.9826 0.063 Uiso 1 1 calc R . .
C43 C 0.50379(11) -0.3881(2) 0.8612(2) 0.0452(7) Uani 1 1 d . . .
H43A H 0.5281 -0.4453 0.8964 0.054 Uiso 1 1 calc R . .
C44 C 0.48757(11) -0.3918(2) 0.7589(2) 0.0405(6) Uani 1 1 d . . .
H44A H 0.5011 -0.4534 0.7245 0.049 Uiso 1 1 calc R . .
O1 O 0.17460(7) 0.11853(11) 0.27660(11) 0.0298(4) Uani 1 1 d . . .
O2 O 0.10535(8) -0.02894(13) 0.23693(14) 0.0470(5) Uani 1 1 d . . .
O3 O 0.31543(6) 0.07853(11) 0.38322(11) 0.0273(4) Uani 1 1 d . . .
O4 O 0.40597(7) 0.09802(12) 0.30884(13) 0.0402(4) Uani 1 1 d . . .
N1 N 0.04822(9) 0.45143(15) 0.12454(15) 0.0360(5) Uani 1 1 d . . .
N2 N 0.10000(10) 0.43905(17) 0.38871(16) 0.0476(6) Uani 1 1 d . . .
N3 N 0.38021(9) -0.05461(15) 0.74150(14) 0.0352(5) Uani 1 1 d . . .
N4 N 0.45380(9) -0.31392(15) 0.70441(15) 0.0365(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0260(12) 0.0208(11) 0.0226(12) 0.0009(9) -0.0020(9) -0.0004(9)
C2 0.0372(13) 0.0263(13) 0.0292(13) 0.0014(10) 0.0060(11) 0.0011(10)
C3 0.0420(15) 0.0335(14) 0.0354(15) -0.0022(11) 0.0125(12) 0.0085(11)
C4 0.0496(16) 0.0431(15) 0.0321(14) 0.0035(12) 0.0174(12) 0.0043(13)
C5 0.0460(15) 0.0333(14) 0.0248(13) 0.0064(11) 0.0069(11) 0.0002(11)
C6 0.0349(13) 0.0256(12) 0.0283(13) 0.0086(10) 0.0002(10) 0.0020(10)
C7 0.0294(12) 0.0236(12) 0.0279(13) 0.0042(10) 0.0001(10) 0.0019(10)
C8 0.0273(12) 0.0251(12) 0.0237(12) 0.0013(10) 0.0018(9) -0.0004(9)
C9 0.0286(12) 0.0229(12) 0.0263(12) -0.0010(10) 0.0013(10) -0.0011(9)
C10 0.0329(13) 0.0267(12) 0.0258(13) 0.0027(10) 0.0025(10) -0.0014(10)
C11 0.0322(13) 0.0342(14) 0.0444(16) 0.0071(12) 0.0103(11) 0.0044(11)
C12 0.0622(19) 0.0397(17) 0.103(3) 0.0305(17) 0.0436(18) 0.0090(14)
C13 0.0283(12) 0.0244(12) 0.0325(14) 0.0083(10) 0.0032(10) 0.0032(10)
C14 0.0420(14) 0.0356(14) 0.0294(14) 0.0056(11) 0.0015(11) 0.0098(11)
C15 0.0396(14) 0.0460(16) 0.0317(15) 0.0106(12) -0.0020(11) 0.0132(12)
C16 0.0299(12) 0.0270(13) 0.0348(14) 0.0050(11) 0.0024(10) 0.0009(10)
C17 0.0296(12) 0.0267(13) 0.0336(14) 0.0067(11) 0.0008(10) 0.0025(10)
C18 0.0266(12) 0.0308(13) 0.0419(15) 0.0004(11) 0.0031(11) 0.0019(10)
C19 0.0380(14) 0.0357(14) 0.0496(17) 0.0005(13) 0.0047(12) 0.0050(12)
C20 0.0369(15) 0.0376(15) 0.062(2) -0.0110(14) 0.0082(13) 0.0027(12)
C21 0.0474(16) 0.0560(19) 0.0500(19) -0.0180(15) 0.0034(14) 0.0032(14)
C22 0.074(2) 0.060(2) 0.0377(17) -0.0046(15) -0.0019(15) 0.0163(16)
C23 0.0228(11) 0.0224(12) 0.0270(12) 0.0027(9) 0.0048(9) 0.0027(9)
C24 0.0350(13) 0.0303(13) 0.0269(13) 0.0005(10) 0.0012(10) -0.0002(10)
C25 0.0423(15) 0.0377(15) 0.0343(14) -0.0080(12) 0.0029(11) -0.0052(12)
C26 0.0436(15) 0.0248(13) 0.0501(17) -0.0048(12) 0.0101(13) -0.0065(11)
C27 0.0422(14) 0.0230(13) 0.0428(16) 0.0037(11) 0.0075(12) -0.0022(11)
C28 0.0345(13) 0.0222(12) 0.0317(14) 0.0086(10) 0.0029(10) 0.0049(10)
C29 0.0264(12) 0.0255(12) 0.0259(12) 0.0042(10) 0.0017(9) 0.0032(9)
C30 0.0248(12) 0.0184(11) 0.0312(13) 0.0004(9) 0.0042(10) 0.0003(9)
C31 0.0259(12) 0.0233(12) 0.0289(13) 0.0007(10) 0.0040(10) 0.0030(9)
C32 0.0284(12) 0.0218(12) 0.0311(13) 0.0013(10) 0.0052(10) 0.0019(9)
C33 0.0300(13) 0.0302(13) 0.0408(15) 0.0031(11) -0.0012(11) -0.0031(10)
C34 0.0506(16) 0.0305(14) 0.0518(17) 0.0040(12) 0.0177(13) -0.0080(12)
C35 0.0308(12) 0.0267(13) 0.0264(12) 0.0042(10) 0.0033(10) -0.0018(10)
C36 0.0378(13) 0.0257(13) 0.0331(14) 0.0048(10) 0.0021(11) 0.0055(10)
C37 0.0457(15) 0.0296(14) 0.0358(15) -0.0023(11) 0.0023(12) 0.0030(11)
C38 0.0296(12) 0.0293(13) 0.0274(13) 0.0047(10) 0.0008(10) -0.0048(10)
C39 0.0334(13) 0.0254(12) 0.0284(13) 0.0037(10) 0.0030(10) -0.0003(10)
C40 0.0251(12) 0.0368(14) 0.0297(13) 0.0066(11) -0.0010(10) -0.0044(10)
C41 0.0428(15) 0.0632(18) 0.0332(15) 0.0054(13) 0.0031(12) 0.0129(14)
C42 0.0422(16) 0.081(2) 0.0325(15) 0.0180(15) 0.0016(12) 0.0089(15)
C43 0.0318(14) 0.0520(17) 0.0489(17) 0.0222(14) -0.0021(12) 0.0004(12)
C44 0.0339(14) 0.0336(14) 0.0491(17) 0.0096(12) -0.0079(12) -0.0013(11)
O1 0.0293(8) 0.0307(9) 0.0296(9) 0.0063(7) 0.0053(7) 0.0045(7)
O2 0.0421(11) 0.0348(10) 0.0665(13) 0.0009(9) 0.0163(9) -0.0025(8)
O3 0.0278(8) 0.0217(8) 0.0305(9) 0.0018(7) -0.0007(7) -0.0007(6)
O4 0.0400(10) 0.0300(9) 0.0534(11) 0.0031(8) 0.0158(8) 0.0000(7)
N1 0.0366(12) 0.0360(12) 0.0340(12) 0.0083(10) 0.0015(9) 0.0104(9)
N2 0.0603(15) 0.0455(13) 0.0347(13) -0.0026(11) 0.0003(11) 0.0143(11)
N3 0.0382(11) 0.0340(12) 0.0309(11) -0.0010(9) -0.0021(9) -0.0012(9)
N4 0.0367(12) 0.0274(11) 0.0408(12) 0.0040(10) -0.0083(9) -0.0023(9)

_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
C1 C8 1.365(3) . ?
C1 C9 1.426(3) . ?
C1 C23 1.490(3) . ?
C2 C3 1.355(3) . ?
C2 C9 1.415(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.360(3) . ?
C5 C10 1.411(3) . ?
C6 C7 1.362(3) . ?
C6 C10 1.409(3) . ?
C7 C8 1.426(3) . ?
C7 C13 1.488(3) . ?
C8 O1 1.389(2) . ?
C9 C10 1.417(3) . ?
C11 O2 1.379(3) . ?
C11 O1 1.427(3) . ?
C12 O2 1.431(3) . ?
C13 C17 1.386(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.379(3) . ?
C15 N1 1.334(3) . ?
C16 N1 1.342(3) . ?
C16 C17 1.391(3) . ?
C16 C18 1.484(3) . ?
C18 N2 1.335(3) . ?
C18 C19 1.387(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.369(4) . ?
C21 C22 1.370(4) . ?
C22 N2 1.334(3) . ?
C23 C30 1.363(3) . ?
C23 C31 1.432(3) . ?
C24 C25 1.364(3) . ?
C24 C31 1.406(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.355(3) . ?
C27 C32 1.412(3) . ?
C28 C29 1.372(3) . ?
C28 C32 1.410(3) . ?
C29 C30 1.424(3) . ?
C29 C35 1.483(3) . ?
C30 O3 1.389(2) . ?
C31 C32 1.419(3) . ?
C33 O4 1.377(3) . ?
C33 O3 1.425(2) . ?
C34 O4 1.423(3) . ?
C35 C36 1.390(3) . ?
C35 C39 1.392(3) . ?
C36 C37 1.370(3) . ?
C37 N3 1.331(3) . ?
C38 N3 1.343(3) . ?
C38 C39 1.382(3) . ?
C38 C40 1.489(3) . ?
C40 N4 1.341(3) . ?
C40 C41 1.377(3) . ?
C41 C42 1.386(3) . ?
C42 C43 1.363(4) . ?
C43 C44 1.370(3) . ?
C44 N4 1.339(3) . ?

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
C8 C1 C9 119.48(19) . . ?
C8 C1 C23 120.7(2) . . ?
C9 C1 C23 119.80(18) . . ?
C3 C2 C9 120.7(2) . . ?
C2 C3 C4 121.0(2) . . ?
C5 C4 C3 119.9(2) . . ?
C4 C5 C10 120.7(2) . . ?
C7 C6 C10 122.5(2) . . ?
C6 C7 C8 118.4(2) . . ?
C6 C7 C13 119.01(19) . . ?
C8 C7 C13 122.6(2) . . ?
C1 C8 O1 118.91(18) . . ?
C1 C8 C7 121.7(2) . . ?
O1 C8 C7 119.39(18) . . ?
C2 C9 C10 118.4(2) . . ?
C2 C9 C1 122.07(19) . . ?
C10 C9 C1 119.50(19) . . ?
C6 C10 C5 122.3(2) . . ?
C6 C10 C9 118.4(2) . . ?
C5 C10 C9 119.3(2) . . ?
O2 C11 O1 112.72(18) . . ?
C17 C13 C14 117.3(2) . . ?
C17 C13 C7 123.52(19) . . ?
C14 C13 C7 119.1(2) . . ?
C15 C14 C13 118.8(2) . . ?
N1 C15 C14 124.5(2) . . ?
N1 C16 C17 122.9(2) . . ?
N1 C16 C18 116.3(2) . . ?
C17 C16 C18 120.8(2) . . ?
C13 C17 C16 119.8(2) . . ?
N2 C18 C19 122.2(2) . . ?
N2 C18 C16 116.3(2) . . ?
C19 C18 C16 121.5(2) . . ?
C20 C19 C18 119.2(2) . . ?
C21 C20 C19 119.2(2) . . ?
C20 C21 C22 117.6(3) . . ?
N2 C22 C21 125.0(3) . . ?
C30 C23 C31 119.57(19) . . ?
C30 C23 C1 120.75(18) . . ?
C31 C23 C1 119.68(18) . . ?
C25 C24 C31 120.8(2) . . ?
C24 C25 C26 120.8(2) . . ?
C27 C26 C25 120.0(2) . . ?
C26 C27 C32 120.9(2) . . ?
C29 C28 C32 122.10(19) . . ?
C28 C29 C30 118.08(19) . . ?
C28 C29 C35 119.91(19) . . ?
C30 C29 C35 121.97(19) . . ?
C23 C30 O3 118.59(18) . . ?
C23 C30 C29 122.16(19) . . ?
O3 C30 C29 119.20(18) . . ?
C24 C31 C32 118.37(19) . . ?
C24 C31 C23 122.69(19) . . ?
C32 C31 C23 118.94(19) . . ?
C28 C32 C27 121.8(2) . . ?
C28 C32 C31 119.06(19) . . ?
C27 C32 C31 119.1(2) . . ?
O4 C33 O3 113.17(18) . . ?
C36 C35 C39 116.5(2) . . ?
C36 C35 C29 122.97(19) . . ?
C39 C35 C29 120.44(19) . . ?
C37 C36 C35 119.2(2) . . ?
N3 C37 C36 124.8(2) . . ?
N3 C38 C39 122.7(2) . . ?
N3 C38 C40 116.2(2) . . ?
C39 C38 C40 121.1(2) . . ?
C38 C39 C35 120.4(2) . . ?
N4 C40 C41 122.4(2) . . ?
N4 C40 C38 116.2(2) . . ?
C41 C40 C38 121.3(2) . . ?
C40 C41 C42 119.1(3) . . ?
C43 C42 C41 118.9(3) . . ?
C42 C43 C44 118.6(2) . . ?
N4 C44 C43 123.9(3) . . ?
C8 O1 C11 115.05(17) . . ?
C11 O2 C12 112.7(2) . . ?
C30 O3 C33 113.81(16) . . ?
C33 O4 C34 113.30(18) . . ?
C15 N1 C16 116.6(2) . . ?
C22 N2 C18 116.8(2) . . ?
C37 N3 C38 116.40(19) . . ?
C44 N4 C40 117.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.043