 
data_S_a
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C76 H70 N4 O8' 
_chemical_formula_weight          1167.36

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    13.790(4)
_cell_length_b                    15.024(5)
_cell_length_c                    15.179(5)
_cell_angle_alpha                 90.003(4)
_cell_angle_beta                  102.176(4)
_cell_angle_gamma                 90.014(4)
_cell_volume                      3074.0(16)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     8043
_cell_measurement_theta_min       2.62
_cell_measurement_theta_max       24.53
 
_exptl_crystal_description        prism
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.261          
_exptl_crystal_F_000              1236
_exptl_transmission_factor_min     0.763
_exptl_transmission_factor_max     0.846
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.02
_exptl_absorpt_coefficient_mu     0.082
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             20688
_diffrn_reflns_av_unetI/netI      0.1123
_diffrn_reflns_av_R_equivalents   0.1470
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.355
_diffrn_reflns_theta_max          24.563
_diffrn_reflns_theta_full         24.563
_diffrn_measured_fraction_theta_max   0.968
_diffrn_measured_fraction_theta_full  0.968
_diffrn_reflns_Laue_measured_fraction_max    0.968
_diffrn_reflns_Laue_measured_fraction_full   0.968
_diffrn_reflns_point_group_measured_fraction_max   0.968
_diffrn_reflns_point_group_measured_fraction_full  0.968
_reflns_number_total              9977
_reflns_number_gt                 7141
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.7369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9977
_refine_ls_number_parameters      803
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0818
_refine_ls_R_factor_gt            0.0626
_refine_ls_wR_factor_ref          0.1769
_refine_ls_wR_factor_gt           0.1548
_refine_ls_goodness_of_fit_ref    0.942
_refine_ls_restrained_S_all       0.942
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.88724(14) 0.97229(12) 0.57669(11) 0.0552(5) Uani 1 1 d . . . . .
O2 O 0.74439(13) 0.93699(11) 0.89511(10) 0.0469(4) Uani 1 1 d . . . . .
O3 O 0.67229(15) 1.10644(11) 0.79570(13) 0.0599(5) Uani 1 1 d . . . . .
O4 O 0.76234(13) 0.84245(11) 0.61997(10) 0.0450(4) Uani 1 1 d . . . . .
H91 H 0.801742 0.876009 0.603192 0.068 Uiso 1 1 calc R U . . .
O5 O 0.61268(14) 0.47209(12) 0.42341(11) 0.0553(5) Uani 1 1 d . . . . .
O6 O 0.75556(13) 0.43711(11) 0.10488(10) 0.0468(4) Uani 1 1 d . . . . .
O7 O 0.73769(13) 0.34224(11) 0.37988(10) 0.0455(4) Uani 1 1 d . . . . .
H81 H 0.699374 0.376766 0.396876 0.068 Uiso 1 1 calc R U . . .
O8 O 0.82780(15) 0.60638(11) 0.20439(13) 0.0591(5) Uani 1 1 d . . . . .
N1 N 0.99203(14) 1.06305(12) 0.67355(13) 0.0421(5) Uani 1 1 d . . . . .
N2 N 0.58419(15) 0.91165(13) 0.82320(12) 0.0426(5) Uani 1 1 d . . . . .
N3 N 0.50779(14) 0.56323(12) 0.32630(13) 0.0418(5) Uani 1 1 d . . . . .
N4 N 0.91587(15) 0.41153(13) 0.17667(12) 0.0428(5) Uani 1 1 d . . . . .
C1 C 0.7776(3) 0.6271(2) 0.9645(2) 0.0763(9) Uani 1 1 d . . . . .
H6 H 0.844085 0.648075 0.986240 0.115 Uiso 1 1 calc R U . . .
H5 H 0.776563 0.563285 0.967741 0.115 Uiso 1 1 calc R U . . .
H1 H 0.735011 0.651381 1.001022 0.115 Uiso 1 1 calc R U . . .
C2 C 0.7417(2) 0.65602(17) 0.86863(19) 0.0545(7) Uani 1 1 d . . . . .
C3 C 0.77262(18) 0.73630(15) 0.83757(16) 0.0442(6) Uani 1 1 d . . . . .
H80 H 0.817086 0.771806 0.877082 0.053 Uiso 1 1 calc R U . . .
C4 C 0.73899(17) 0.76491(14) 0.74935(15) 0.0399(5) Uani 1 1 d . . . . .
C5 C 0.76897(17) 0.85358(14) 0.71404(14) 0.0354(5) Uani 1 1 d . . . . .
C6 C 0.69674(16) 0.93201(13) 0.72878(13) 0.0336(5) Uani 1 1 d . . . . .
C7 C 0.75390(16) 1.01400(13) 0.70609(13) 0.0328(5) Uani 1 1 d . . . . .
H33 H 0.737638 1.019793 0.640307 0.039 Uiso 1 1 calc R U . . .
C8 C 0.72705(17) 1.10214(14) 0.74336(14) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.77124(16) 1.18492(14) 0.71307(14) 0.0374(5) Uani 1 1 d . . . . .
C10 C 0.8035(2) 1.25129(15) 0.77562(17) 0.0492(6) Uani 1 1 d . . . . .
H27 H 0.798497 1.242811 0.835183 0.059 Uiso 1 1 calc R U . . .
C11 C 0.8431(2) 1.32989(17) 0.7515(2) 0.0603(7) Uani 1 1 d . . . . .
C12 C 0.8456(2) 1.34237(18) 0.6620(2) 0.0649(8) Uani 1 1 d . . . . .
H82 H 0.870381 1.395401 0.644118 0.078 Uiso 1 1 calc R U . . .
C13 C 0.6758(2) 0.60470(18) 0.8092(2) 0.0675(8) Uani 1 1 d . . . . .
H3 H 0.653888 0.551063 0.828590 0.081 Uiso 1 1 calc R U . . .
C14 C 0.6419(2) 0.63135(18) 0.7218(2) 0.0692(8) Uani 1 1 d . . . . .
H90 H 0.597754 0.595480 0.682469 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6729(2) 0.71117(16) 0.69170(19) 0.0533(6) Uani 1 1 d . . . . .
H35 H 0.649174 0.728794 0.632338 0.064 Uiso 1 1 calc R U . . .
C16 C 0.86972(16) 0.89052(14) 0.75847(14) 0.0360(5) Uani 1 1 d . . . . .
H8 H 0.921902 0.859718 0.736739 0.043 Uiso 1 1 calc R U . . .
H34 H 0.881190 0.883559 0.823375 0.043 Uiso 1 1 calc R U . . .
C17 C 0.86795(16) 0.99121(13) 0.73262(14) 0.0344(5) Uani 1 1 d . . . . .
C18 C 0.93311(16) 1.04842(13) 0.80264(14) 0.0360(5) Uani 1 1 d . . . . .
C19 C 0.93449(18) 1.06085(15) 0.89285(15) 0.0441(6) Uani 1 1 d . . . . .
H17 H 0.887502 1.033492 0.919616 0.053 Uiso 1 1 calc R U . . .
C20 C 1.0069(2) 1.11468(18) 0.94273(18) 0.0601(7) Uani 1 1 d . . . . .
H16 H 1.009100 1.123303 1.003785 0.072 Uiso 1 1 calc R U . . .
C21 C 1.0756(2) 1.1555(2) 0.9031(2) 0.0703(8) Uani 1 1 d . . . . .
H9 H 1.123608 1.191763 0.937810 0.084 Uiso 1 1 calc R U . . .
C22 C 1.0754(2) 1.14416(19) 0.8128(2) 0.0607(7) Uani 1 1 d . . . . .
H10 H 1.121583 1.172637 0.785968 0.073 Uiso 1 1 calc R U . . .
C23 C 1.00439(17) 1.08929(15) 0.76441(16) 0.0415(5) Uani 1 1 d . . . . .
C24 C 1.0580(2) 1.08760(18) 0.61351(18) 0.0542(6) Uani 1 1 d . . . . .
H11 H 1.056840 1.040651 0.569426 0.065 Uiso 1 1 calc R U . . .
H15 H 1.125332 1.092095 0.648609 0.065 Uiso 1 1 calc R U . . .
C25 C 1.0306(3) 1.1735(2) 0.5652(3) 0.0940(12) Uani 1 1 d . . . . .
H13 H 0.966799 1.167687 0.525436 0.141 Uiso 1 1 calc R U . . .
H14 H 1.079329 1.188311 0.530740 0.141 Uiso 1 1 calc R U . . .
H12 H 1.028059 1.219819 0.608210 0.141 Uiso 1 1 calc R U . . .
C26 C 0.91540(17) 1.00687(14) 0.65105(15) 0.0387(5) Uani 1 1 d . . . . .
C27 C 0.68168(17) 0.92962(13) 0.82631(14) 0.0361(5) Uani 1 1 d . . . . .
C28 C 0.53018(17) 0.90411(14) 0.73435(16) 0.0416(5) Uani 1 1 d . . . . .
C29 C 0.59333(17) 0.91970(14) 0.67529(14) 0.0379(5) Uani 1 1 d . . . . .
C30 C 0.55555(19) 0.91590(16) 0.58372(16) 0.0472(6) Uani 1 1 d . . . . .
H18 H 0.596276 0.927111 0.543323 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4565(2) 0.89528(19) 0.55253(19) 0.0592(7) Uani 1 1 d . . . . .
H19 H 0.430805 0.892238 0.490832 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3957(2) 0.8792(2) 0.6119(2) 0.0658(8) Uani 1 1 d . . . . .
H20 H 0.329337 0.865188 0.589871 0.079 Uiso 1 1 calc R U . . .
C33 C 0.4321(2) 0.88364(18) 0.7039(2) 0.0565(7) Uani 1 1 d . . . . .
H21 H 0.390958 0.872998 0.744088 0.068 Uiso 1 1 calc R U . . .
C34 C 0.5447(2) 0.89860(18) 0.90367(17) 0.0540(6) Uani 1 1 d . . . . .
H23 H 0.476029 0.917757 0.891775 0.065 Uiso 1 1 calc R U . . .
H22 H 0.581562 0.935340 0.951854 0.065 Uiso 1 1 calc R U . . .
C35 C 0.5506(3) 0.8036(2) 0.9336(2) 0.0765(9) Uani 1 1 d . . . . .
H25 H 0.516682 0.766666 0.885163 0.115 Uiso 1 1 calc R U . . .
H26 H 0.519924 0.797362 0.984451 0.115 Uiso 1 1 calc R U . . .
H24 H 0.618841 0.785848 0.950305 0.115 Uiso 1 1 calc R U . . .
C36 C 0.8121(2) 1.27806(19) 0.59915(19) 0.0626(7) Uani 1 1 d . . . . .
H29 H 0.813088 1.288319 0.538912 0.075 Uiso 1 1 calc R U . . .
C37 C 0.7770(2) 1.19789(17) 0.62452(16) 0.0499(6) Uani 1 1 d . . . . .
H28 H 0.757389 1.153153 0.582158 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8815(4) 1.4005(2) 0.8208(3) 0.1116(15) Uani 1 1 d . . . . .
H30 H 0.951828 1.393535 0.841535 0.167 Uiso 1 1 calc R U . . .
H32 H 0.849417 1.394580 0.870842 0.167 Uiso 1 1 calc R U . . .
H31 H 0.867732 1.458334 0.794226 0.167 Uiso 1 1 calc R U . . .
C39 C 0.7222(3) 0.1274(2) 0.0355(2) 0.0775(9) Uani 1 1 d . . . . .
H63 H 0.654208 0.145077 0.015245 0.116 Uiso 1 1 calc R U . . .
H62 H 0.727185 0.063881 0.031565 0.116 Uiso 1 1 calc R U . . .
H36 H 0.761960 0.154906 -0.001738 0.116 Uiso 1 1 calc R U . . .
C40 C 0.7582(2) 0.15613(16) 0.13112(19) 0.0543(7) Uani 1 1 d . . . . .
C41 C 0.72740(18) 0.23667(15) 0.16242(16) 0.0438(6) Uani 1 1 d . . . . .
H64 H 0.683115 0.272326 0.122930 0.053 Uiso 1 1 calc R U . . .
C42 C 0.76083(17) 0.26496(14) 0.25045(15) 0.0395(5) Uani 1 1 d . . . . .
C43 C 0.73119(16) 0.35332(14) 0.28592(13) 0.0353(5) Uani 1 1 d . . . . .
C44 C 0.80298(16) 0.43182(13) 0.27111(13) 0.0339(5) Uani 1 1 d . . . . .
C45 C 0.74611(16) 0.51384(13) 0.29402(14) 0.0342(5) Uani 1 1 d . . . . .
H40 H 0.762376 0.519495 0.359816 0.041 Uiso 1 1 calc R U . . .
C46 C 0.77326(17) 0.60247(14) 0.25673(14) 0.0372(5) Uani 1 1 d . . . . .
C47 C 0.72889(16) 0.68476(14) 0.28677(14) 0.0372(5) Uani 1 1 d . . . . .
C48 C 0.7229(2) 0.69818(16) 0.37542(16) 0.0500(6) Uani 1 1 d . . . . .
H68 H 0.742607 0.653484 0.417800 0.060 Uiso 1 1 calc R U . . .
C49 C 0.6875(2) 0.77820(19) 0.40127(19) 0.0629(7) Uani 1 1 d . . . . .
H39 H 0.686402 0.788342 0.461492 0.076 Uiso 1 1 calc R U . . .
C50 C 0.6541(2) 0.84246(17) 0.3380(2) 0.0646(8) Uani 1 1 d . . . . .
H37 H 0.628828 0.895379 0.355595 0.078 Uiso 1 1 calc R U . . .
C51 C 0.6181(4) 0.9003(2) 0.1787(3) 0.1117(15) Uani 1 1 d . . . . .
H38 H 0.546945 0.898857 0.165116 0.167 Uiso 1 1 calc R U . . .
H70 H 0.642104 0.888443 0.124882 0.167 Uiso 1 1 calc R U . . .
H69 H 0.640528 0.957919 0.201628 0.167 Uiso 1 1 calc R U . . .
C52 C 0.6574(2) 0.83003(16) 0.24888(19) 0.0606(7) Uani 1 1 d . . . . .
C53 C 0.63215(16) 0.49105(13) 0.26742(13) 0.0338(5) Uani 1 1 d . . . . .
C54 C 0.56664(16) 0.54863(13) 0.19709(14) 0.0355(5) Uani 1 1 d . . . . .
C55 C 0.56553(19) 0.56064(15) 0.10716(15) 0.0451(6) Uani 1 1 d . . . . .
H49 H 0.612435 0.533084 0.080451 0.054 Uiso 1 1 calc R U . . .
C56 C 0.4929(2) 0.61479(18) 0.05719(18) 0.0600(7) Uani 1 1 d . . . . .
H41 H 0.490534 0.623297 -0.003913 0.072 Uiso 1 1 calc R U . . .
C57 C 0.4245(2) 0.6559(2) 0.0971(2) 0.0720(9) Uani 1 1 d . . . . .
H42 H 0.376906 0.692636 0.062494 0.086 Uiso 1 1 calc R U . . .
C58 C 0.4243(2) 0.64432(19) 0.1871(2) 0.0617(7) Uani 1 1 d . . . . .
H48 H 0.377935 0.672653 0.213806 0.074 Uiso 1 1 calc R U . . .
C59 C 0.49557(17) 0.58915(14) 0.23593(15) 0.0406(5) Uani 1 1 d . . . . .
C60 C 0.4419(2) 0.58790(18) 0.38646(18) 0.0557(7) Uani 1 1 d . . . . .
H43 H 0.442926 0.540844 0.430399 0.067 Uiso 1 1 calc R U . . .
H47 H 0.374652 0.592638 0.351391 0.067 Uiso 1 1 calc R U . . .
C61 C 0.4696(3) 0.6734(2) 0.4350(3) 0.0928(12) Uani 1 1 d . . . . .
H45 H 0.534629 0.668168 0.472740 0.139 Uiso 1 1 calc R U . . .
H46 H 0.422523 0.686906 0.471511 0.139 Uiso 1 1 calc R U . . .
H44 H 0.469523 0.720329 0.392029 0.139 Uiso 1 1 calc R U . . .
C62 C 0.58474(17) 0.50665(14) 0.34913(14) 0.0380(5) Uani 1 1 d . . . . .
C63 C 0.63041(16) 0.39078(14) 0.24155(14) 0.0357(5) Uani 1 1 d . . . . .
H50 H 0.578124 0.359995 0.263155 0.043 Uiso 1 1 calc R U . . .
H66 H 0.618943 0.383954 0.176632 0.043 Uiso 1 1 calc R U . . .
C64 C 0.90684(17) 0.41961(14) 0.32488(14) 0.0382(5) Uani 1 1 d . . . . .
C65 C 0.94434(19) 0.41576(16) 0.41629(15) 0.0468(6) Uani 1 1 d . . . . .
H51 H 0.903505 0.426696 0.456647 0.056 Uiso 1 1 calc R U . . .
C66 C 1.0436(2) 0.39542(19) 0.44748(19) 0.0593(7) Uani 1 1 d . . . . .
H59 H 1.069589 0.392735 0.509152 0.071 Uiso 1 1 calc R U . . .
C67 C 1.1040(2) 0.3792(2) 0.3878(2) 0.0663(8) Uani 1 1 d . . . . .
H52 H 1.170321 0.364923 0.409862 0.080 Uiso 1 1 calc R U . . .
C68 C 1.0683(2) 0.38353(18) 0.29604(19) 0.0564(7) Uani 1 1 d . . . . .
H58 H 1.109562 0.373019 0.255943 0.068 Uiso 1 1 calc R U . . .
C69 C 0.96946(17) 0.40399(14) 0.26558(15) 0.0410(5) Uani 1 1 d . . . . .
C70 C 0.9554(2) 0.39852(18) 0.09666(17) 0.0539(6) Uani 1 1 d . . . . .
H56 H 1.024173 0.417581 0.108758 0.065 Uiso 1 1 calc R U . . .
H57 H 0.918822 0.435361 0.048458 0.065 Uiso 1 1 calc R U . . .
C71 C 0.9495(3) 0.3040(2) 0.0667(2) 0.0751(9) Uani 1 1 d . . . . .
H55 H 0.983080 0.266900 0.115101 0.113 Uiso 1 1 calc R U . . .
H53 H 0.980421 0.297751 0.015962 0.113 Uiso 1 1 calc R U . . .
H54 H 0.881205 0.286322 0.049634 0.113 Uiso 1 1 calc R U . . .
C72 C 0.81824(17) 0.42950(14) 0.17375(14) 0.0366(5) Uani 1 1 d . . . . .
C73 C 0.8275(2) 0.21094(16) 0.30859(19) 0.0545(7) Uani 1 1 d . . . . .
H60 H 0.851453 0.228534 0.367938 0.065 Uiso 1 1 calc R U . . .
C74 C 0.8581(2) 0.13121(18) 0.2781(2) 0.0706(9) Uani 1 1 d . . . . .
H65 H 0.902463 0.095425 0.317296 0.085 Uiso 1 1 calc R U . . .
C75 C 0.8241(2) 0.10425(18) 0.1913(2) 0.0672(8) Uani 1 1 d . . . . .
H61 H 0.845551 0.050256 0.172275 0.081 Uiso 1 1 calc R U . . .
C76 C 0.69640(19) 0.75112(15) 0.22406(16) 0.0471(6) Uani 1 1 d . . . . .
H67 H 0.700832 0.742573 0.164355 0.057 Uiso 1 1 calc R U . . .
 
 
_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
O1 C26 1.229(3) . ?
O2 C27 1.212(3) . ?
O3 C8 1.208(3) . ?
O4 C5 1.421(2) . ?
O4 H91 0.8200 . ?
O5 C62 1.227(3) . ?
O6 C72 1.213(3) . ?
O7 C43 1.420(2) . ?
O7 H81 0.8200 . ?
O8 C46 1.205(3) . ?
N1 C26 1.339(3) . ?
N1 C23 1.410(3) . ?
N1 C24 1.465(3) . ?
N2 C27 1.362(3) . ?
N2 C28 1.401(3) . ?
N2 C34 1.452(3) . ?
N3 C62 1.347(3) . ?
N3 C59 1.402(3) . ?
N3 C60 1.465(3) . ?
N4 C72 1.365(3) . ?
N4 C69 1.400(3) . ?
N4 C70 1.446(3) . ?
C1 C2 1.500(4) . ?
C1 H6 0.9600 . ?
C1 H5 0.9600 . ?
C1 H1 0.9600 . ?
C2 C13 1.374(4) . ?
C2 C3 1.394(3) . ?
C3 C4 1.390(3) . ?
C3 H80 0.9300 . ?
C4 C15 1.382(3) . ?
C4 C5 1.525(3) . ?
C5 C16 1.516(3) . ?
C5 C6 1.589(3) . ?
C6 C29 1.496(3) . ?
C6 C27 1.538(3) . ?
C6 C7 1.540(3) . ?
C7 C8 1.516(3) . ?
C7 C17 1.577(3) . ?
C7 H33 0.9800 . ?
C8 C9 1.499(3) . ?
C9 C37 1.377(3) . ?
C9 C10 1.384(3) . ?
C10 C11 1.382(4) . ?
C10 H27 0.9300 . ?
C11 C12 1.379(4) . ?
C11 C38 1.510(4) . ?
C12 C36 1.368(4) . ?
C12 H82 0.9300 . ?
C13 C14 1.370(4) . ?
C13 H3 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H90 0.9300 . ?
C15 H35 0.9300 . ?
C16 C17 1.562(3) . ?
C16 H8 0.9700 . ?
C16 H34 0.9700 . ?
C17 C18 1.507(3) . ?
C17 C26 1.536(3) . ?
C18 C19 1.378(3) . ?
C18 C23 1.386(3) . ?
C19 C20 1.380(4) . ?
C19 H17 0.9300 . ?
C20 C21 1.370(4) . ?
C20 H16 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H9 0.9300 . ?
C22 C23 1.369(4) . ?
C22 H10 0.9300 . ?
C24 C25 1.494(4) . ?
C24 H11 0.9700 . ?
C24 H15 0.9700 . ?
C25 H13 0.9600 . ?
C25 H14 0.9600 . ?
C25 H12 0.9600 . ?
C28 C33 1.369(4) . ?
C28 C29 1.395(3) . ?
C29 C30 1.379(3) . ?
C30 C31 1.383(4) . ?
C30 H18 0.9300 . ?
C31 C32 1.376(4) . ?
C31 H19 0.9300 . ?
C32 C33 1.382(4) . ?
C32 H20 0.9300 . ?
C33 H21 0.9300 . ?
C34 C35 1.494(4) . ?
C34 H23 0.9700 . ?
C34 H22 0.9700 . ?
C35 H25 0.9600 . ?
C35 H26 0.9600 . ?
C35 H24 0.9600 . ?
C36 C37 1.383(4) . ?
C36 H29 0.9300 . ?
C37 H28 0.9300 . ?
C38 H30 0.9600 . ?
C38 H32 0.9600 . ?
C38 H31 0.9600 . ?
C39 C40 1.495(4) . ?
C39 H63 0.9600 . ?
C39 H62 0.9600 . ?
C39 H36 0.9600 . ?
C40 C75 1.385(4) . ?
C40 C41 1.399(3) . ?
C41 C42 1.385(3) . ?
C41 H64 0.9300 . ?
C42 C73 1.393(3) . ?
C42 C43 1.521(3) . ?
C43 C63 1.519(3) . ?
C43 C44 1.586(3) . ?
C44 C64 1.503(3) . ?
C44 C72 1.536(3) . ?
C44 C45 1.539(3) . ?
C45 C46 1.524(3) . ?
C45 C53 1.575(3) . ?
C45 H40 0.9800 . ?
C46 C47 1.493(3) . ?
C47 C48 1.380(3) . ?
C47 C76 1.386(3) . ?
C48 C49 1.385(4) . ?
C48 H68 0.9300 . ?
C49 C50 1.372(4) . ?
C49 H39 0.9300 . ?
C50 C52 1.375(4) . ?
C50 H37 0.9300 . ?
C51 C52 1.516(4) . ?
C51 H38 0.9600 . ?
C51 H70 0.9600 . ?
C51 H69 0.9600 . ?
C52 C76 1.386(4) . ?
C53 C54 1.516(3) . ?
C53 C62 1.537(3) . ?
C53 C63 1.556(3) . ?
C54 C55 1.374(3) . ?
C54 C59 1.386(3) . ?
C55 C56 1.386(3) . ?
C55 H49 0.9300 . ?
C56 C57 1.371(4) . ?
C56 H41 0.9300 . ?
C57 C58 1.377(4) . ?
C57 H42 0.9300 . ?
C58 C59 1.377(3) . ?
C58 H48 0.9300 . ?
C60 C61 1.490(4) . ?
C60 H43 0.9700 . ?
C60 H47 0.9700 . ?
C61 H45 0.9600 . ?
C61 H46 0.9600 . ?
C61 H44 0.9600 . ?
C63 H50 0.9700 . ?
C63 H66 0.9700 . ?
C64 C65 1.376(3) . ?
C64 C69 1.392(3) . ?
C65 C66 1.385(4) . ?
C65 H51 0.9300 . ?
C66 C67 1.376(4) . ?
C66 H59 0.9300 . ?
C67 C68 1.377(4) . ?
C67 H52 0.9300 . ?
C68 C69 1.379(4) . ?
C68 H58 0.9300 . ?
C70 C71 1.488(4) . ?
C70 H56 0.9700 . ?
C70 H57 0.9700 . ?
C71 H55 0.9600 . ?
C71 H53 0.9600 . ?
C71 H54 0.9600 . ?
C73 C74 1.382(4) . ?
C73 H60 0.9300 . ?
C74 C75 1.362(4) . ?
C74 H65 0.9300 . ?
C75 H61 0.9300 . ?
C76 H67 0.9300 . ?
 
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
C5 O4 H91 109.5 . . ?
C43 O7 H81 109.5 . . ?
C26 N1 C23 110.60(18) . . ?
C26 N1 C24 124.1(2) . . ?
C23 N1 C24 125.1(2) . . ?
C27 N2 C28 111.70(18) . . ?
C27 N2 C34 122.7(2) . . ?
C28 N2 C34 125.6(2) . . ?
C62 N3 C59 110.66(18) . . ?
C62 N3 C60 123.9(2) . . ?
C59 N3 C60 125.3(2) . . ?
C72 N4 C69 111.35(18) . . ?
C72 N4 C70 122.9(2) . . ?
C69 N4 C70 125.7(2) . . ?
C2 C1 H6 109.5 . . ?
C2 C1 H5 109.5 . . ?
H6 C1 H5 109.5 . . ?
C2 C1 H1 109.5 . . ?
H6 C1 H1 109.5 . . ?
H5 C1 H1 109.5 . . ?
C13 C2 C3 118.0(3) . . ?
C13 C2 C1 120.8(2) . . ?
C3 C2 C1 121.2(3) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H80 119.0 . . ?
C2 C3 H80 119.0 . . ?
C15 C4 C3 118.1(2) . . ?
C15 C4 C5 118.6(2) . . ?
C3 C4 C5 123.3(2) . . ?
O4 C5 C16 110.41(17) . . ?
O4 C5 C4 106.59(16) . . ?
C16 C5 C4 117.01(18) . . ?
O4 C5 C6 108.61(16) . . ?
C16 C5 C6 102.07(16) . . ?
C4 C5 C6 111.95(17) . . ?
C29 C6 C27 102.28(17) . . ?
C29 C6 C7 116.84(17) . . ?
C27 C6 C7 114.42(16) . . ?
C29 C6 C5 112.72(17) . . ?
C27 C6 C5 109.52(16) . . ?
C7 C6 C5 101.30(17) . . ?
C8 C7 C6 115.99(18) . . ?
C8 C7 C17 113.79(17) . . ?
C6 C7 C17 107.40(16) . . ?
C8 C7 H33 106.3 . . ?
C6 C7 H33 106.3 . . ?
C17 C7 H33 106.3 . . ?
O3 C8 C9 120.5(2) . . ?
O3 C8 C7 121.87(19) . . ?
C9 C8 C7 117.58(19) . . ?
C37 C9 C10 119.4(2) . . ?
C37 C9 C8 121.8(2) . . ?
C10 C9 C8 118.7(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H27 119.3 . . ?
C9 C10 H27 119.3 . . ?
C12 C11 C10 118.1(2) . . ?
C12 C11 C38 120.9(3) . . ?
C10 C11 C38 121.1(3) . . ?
C36 C12 C11 121.1(2) . . ?
C36 C12 H82 119.4 . . ?
C11 C12 H82 119.4 . . ?
C14 C13 C2 121.0(2) . . ?
C14 C13 H3 119.5 . . ?
C2 C13 H3 119.5 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H90 119.7 . . ?
C15 C14 H90 119.7 . . ?
C4 C15 C14 120.4(3) . . ?
C4 C15 H35 119.8 . . ?
C14 C15 H35 119.8 . . ?
C5 C16 C17 106.16(17) . . ?
C5 C16 H8 110.5 . . ?
C17 C16 H8 110.5 . . ?
C5 C16 H34 110.5 . . ?
C17 C16 H34 110.5 . . ?
H8 C16 H34 108.7 . . ?
C18 C17 C26 100.91(17) . . ?
C18 C17 C16 113.56(17) . . ?
C26 C17 C16 111.36(17) . . ?
C18 C17 C7 118.05(17) . . ?
C26 C17 C7 109.41(17) . . ?
C16 C17 C7 103.69(16) . . ?
C19 C18 C23 119.6(2) . . ?
C19 C18 C17 131.2(2) . . ?
C23 C18 C17 109.10(19) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H17 120.6 . . ?
C20 C19 H17 120.6 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H16 119.7 . . ?
C19 C20 H16 119.7 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H9 119.2 . . ?
C22 C21 H9 119.2 . . ?
C23 C22 C21 117.3(2) . . ?
C23 C22 H10 121.3 . . ?
C21 C22 H10 121.3 . . ?
C22 C23 C18 122.1(2) . . ?
C22 C23 N1 128.2(2) . . ?
C18 C23 N1 109.61(19) . . ?
N1 C24 C25 113.4(2) . . ?
N1 C24 H11 108.9 . . ?
C25 C24 H11 108.9 . . ?
N1 C24 H15 108.9 . . ?
C25 C24 H15 108.9 . . ?
H11 C24 H15 107.7 . . ?
C24 C25 H13 109.5 . . ?
C24 C25 H14 109.5 . . ?
H13 C25 H14 109.5 . . ?
C24 C25 H12 109.5 . . ?
H13 C25 H12 109.5 . . ?
H14 C25 H12 109.5 . . ?
O1 C26 N1 125.5(2) . . ?
O1 C26 C17 124.8(2) . . ?
N1 C26 C17 109.77(18) . . ?
O2 C27 N2 124.6(2) . . ?
O2 C27 C6 127.6(2) . . ?
N2 C27 C6 107.69(18) . . ?
C33 C28 C29 121.8(2) . . ?
C33 C28 N2 129.0(2) . . ?
C29 C28 N2 109.1(2) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 C6 131.8(2) . . ?
C28 C29 C6 108.95(19) . . ?
C29 C30 C31 119.4(2) . . ?
C29 C30 H18 120.3 . . ?
C31 C30 H18 120.3 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H19 119.7 . . ?
C30 C31 H19 119.7 . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 H20 119.6 . . ?
C33 C32 H20 119.6 . . ?
C28 C33 C32 118.3(3) . . ?
C28 C33 H21 120.9 . . ?
C32 C33 H21 120.9 . . ?
N2 C34 C35 112.3(2) . . ?
N2 C34 H23 109.2 . . ?
C35 C34 H23 109.2 . . ?
N2 C34 H22 109.2 . . ?
C35 C34 H22 109.2 . . ?
H23 C34 H22 107.9 . . ?
C34 C35 H25 109.5 . . ?
C34 C35 H26 109.5 . . ?
H25 C35 H26 109.5 . . ?
C34 C35 H24 109.5 . . ?
H25 C35 H24 109.5 . . ?
H26 C35 H24 109.5 . . ?
C12 C36 C37 120.5(3) . . ?
C12 C36 H29 119.8 . . ?
C37 C36 H29 119.8 . . ?
C9 C37 C36 119.4(2) . . ?
C9 C37 H28 120.3 . . ?
C36 C37 H28 120.3 . . ?
C11 C38 H30 109.5 . . ?
C11 C38 H32 109.5 . . ?
H30 C38 H32 109.5 . . ?
C11 C38 H31 109.5 . . ?
H30 C38 H31 109.5 . . ?
H32 C38 H31 109.5 . . ?
C40 C39 H63 109.5 . . ?
C40 C39 H62 109.5 . . ?
H63 C39 H62 109.5 . . ?
C40 C39 H36 109.5 . . ?
H63 C39 H36 109.5 . . ?
H62 C39 H36 109.5 . . ?
C75 C40 C41 117.8(3) . . ?
C75 C40 C39 121.1(2) . . ?
C41 C40 C39 121.1(3) . . ?
C42 C41 C40 122.0(2) . . ?
C42 C41 H64 119.0 . . ?
C40 C41 H64 119.0 . . ?
C41 C42 C73 118.2(2) . . ?
C41 C42 C43 123.35(19) . . ?
C73 C42 C43 118.4(2) . . ?
O7 C43 C63 110.30(17) . . ?
O7 C43 C42 106.77(16) . . ?
C63 C43 C42 117.12(18) . . ?
O7 C43 C44 108.70(16) . . ?
C63 C43 C44 101.63(16) . . ?
C42 C43 C44 112.11(17) . . ?
C64 C44 C72 102.21(17) . . ?
C64 C44 C45 116.60(17) . . ?
C72 C44 C45 114.52(16) . . ?
C64 C44 C43 112.58(17) . . ?
C72 C44 C43 109.62(16) . . ?
C45 C44 C43 101.55(17) . . ?
C46 C45 C44 116.02(18) . . ?
C46 C45 C53 113.85(17) . . ?
C44 C45 C53 107.24(17) . . ?
C46 C45 H40 106.4 . . ?
C44 C45 H40 106.4 . . ?
C53 C45 H40 106.4 . . ?
O8 C46 C47 120.9(2) . . ?
O8 C46 C45 121.58(19) . . ?
C47 C46 C45 117.48(19) . . ?
C48 C47 C76 119.2(2) . . ?
C48 C47 C46 122.1(2) . . ?
C76 C47 C46 118.7(2) . . ?
C47 C48 C49 120.0(2) . . ?
C47 C48 H68 120.0 . . ?
C49 C48 H68 120.0 . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H39 120.0 . . ?
C48 C49 H39 120.0 . . ?
C49 C50 C52 121.2(2) . . ?
C49 C50 H37 119.4 . . ?
C52 C50 H37 119.4 . . ?
C52 C51 H38 109.5 . . ?
C52 C51 H70 109.5 . . ?
H38 C51 H70 109.5 . . ?
C52 C51 H69 109.5 . . ?
H38 C51 H69 109.5 . . ?
H70 C51 H69 109.5 . . ?
C50 C52 C76 118.6(2) . . ?
C50 C52 C51 121.0(3) . . ?
C76 C52 C51 120.4(3) . . ?
C54 C53 C62 100.91(17) . . ?
C54 C53 C63 113.57(17) . . ?
C62 C53 C63 111.40(17) . . ?
C54 C53 C45 118.08(17) . . ?
C62 C53 C45 109.34(17) . . ?
C63 C53 C45 103.67(16) . . ?
C55 C54 C59 120.3(2) . . ?
C55 C54 C53 130.9(2) . . ?
C59 C54 C53 108.73(18) . . ?
C54 C55 C56 118.4(2) . . ?
C54 C55 H49 120.8 . . ?
C56 C55 H49 120.8 . . ?
C57 C56 C55 120.5(2) . . ?
C57 C56 H41 119.7 . . ?
C55 C56 H41 119.7 . . ?
C56 C57 C58 121.7(2) . . ?
C56 C57 H42 119.1 . . ?
C58 C57 H42 119.1 . . ?
C59 C58 C57 117.4(3) . . ?
C59 C58 H48 121.3 . . ?
C57 C58 H48 121.3 . . ?
C58 C59 C54 121.6(2) . . ?
C58 C59 N3 128.3(2) . . ?
C54 C59 N3 110.14(18) . . ?
N3 C60 C61 113.5(2) . . ?
N3 C60 H43 108.9 . . ?
C61 C60 H43 108.9 . . ?
N3 C60 H47 108.9 . . ?
C61 C60 H47 108.9 . . ?
H43 C60 H47 107.7 . . ?
C60 C61 H45 109.5 . . ?
C60 C61 H46 109.5 . . ?
H45 C61 H46 109.5 . . ?
C60 C61 H44 109.5 . . ?
H45 C61 H44 109.5 . . ?
H46 C61 H44 109.5 . . ?
O5 C62 N3 125.5(2) . . ?
O5 C62 C53 124.9(2) . . ?
N3 C62 C53 109.56(18) . . ?
C43 C63 C53 106.45(17) . . ?
C43 C63 H50 110.4 . . ?
C53 C63 H50 110.4 . . ?
C43 C63 H66 110.4 . . ?
C53 C63 H66 110.4 . . ?
H50 C63 H66 108.6 . . ?
C65 C64 C69 119.5(2) . . ?
C65 C64 C44 131.7(2) . . ?
C69 C64 C44 108.63(19) . . ?
C64 C65 C66 119.2(2) . . ?
C64 C65 H51 120.4 . . ?
C66 C65 H51 120.4 . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H59 119.8 . . ?
C65 C66 H59 119.8 . . ?
C66 C67 C68 121.4(3) . . ?
C66 C67 H52 119.3 . . ?
C68 C67 H52 119.3 . . ?
C67 C68 C69 117.8(2) . . ?
C67 C68 H58 121.1 . . ?
C69 C68 H58 121.1 . . ?
C68 C69 C64 121.7(2) . . ?
C68 C69 N4 128.7(2) . . ?
C64 C69 N4 109.6(2) . . ?
N4 C70 C71 112.3(2) . . ?
N4 C70 H56 109.1 . . ?
C71 C70 H56 109.1 . . ?
N4 C70 H57 109.1 . . ?
C71 C70 H57 109.1 . . ?
H56 C70 H57 107.9 . . ?
C70 C71 H55 109.5 . . ?
C70 C71 H53 109.5 . . ?
H55 C71 H53 109.5 . . ?
C70 C71 H54 109.5 . . ?
H55 C71 H54 109.5 . . ?
H53 C71 H54 109.5 . . ?
O6 C72 N4 124.4(2) . . ?
O6 C72 C44 127.5(2) . . ?
N4 C72 C44 107.91(18) . . ?
C74 C73 C42 120.0(3) . . ?
C74 C73 H60 120.0 . . ?
C42 C73 H60 120.0 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H65 119.5 . . ?
C73 C74 H65 119.5 . . ?
C74 C75 C40 120.9(2) . . ?
C74 C75 H61 119.5 . . ?
C40 C75 H61 119.5 . . ?
C47 C76 C52 121.1(2) . . ?
C47 C76 H67 119.5 . . ?
C52 C76 H67 119.5 . . ?
 
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
C13 C2 C3 C4 -0.2(4) . . . . ?
C1 C2 C3 C4 -178.9(2) . . . . ?
C2 C3 C4 C15 0.0(4) . . . . ?
C2 C3 C4 C5 178.2(2) . . . . ?
C15 C4 C5 O4 -29.1(3) . . . . ?
C3 C4 C5 O4 152.8(2) . . . . ?
C15 C4 C5 C16 -153.1(2) . . . . ?
C3 C4 C5 C16 28.7(3) . . . . ?
C15 C4 C5 C6 89.6(2) . . . . ?
C3 C4 C5 C6 -88.6(3) . . . . ?
O4 C5 C6 C29 52.3(2) . . . . ?
C16 C5 C6 C29 168.90(17) . . . . ?
C4 C5 C6 C29 -65.2(2) . . . . ?
O4 C5 C6 C27 165.41(16) . . . . ?
C16 C5 C6 C27 -77.96(19) . . . . ?
C4 C5 C6 C27 48.0(2) . . . . ?
O4 C5 C6 C7 -73.38(19) . . . . ?
C16 C5 C6 C7 43.25(19) . . . . ?
C4 C5 C6 C7 169.19(17) . . . . ?
C29 C6 C7 C8 77.9(2) . . . . ?
C27 C6 C7 C8 -41.5(2) . . . . ?
C5 C6 C7 C8 -159.20(17) . . . . ?
C29 C6 C7 C17 -153.51(17) . . . . ?
C27 C6 C7 C17 87.1(2) . . . . ?
C5 C6 C7 C17 -30.65(19) . . . . ?
C6 C7 C8 O3 7.8(3) . . . . ?
C17 C7 C8 O3 -117.5(2) . . . . ?
C6 C7 C8 C9 -172.28(18) . . . . ?
C17 C7 C8 C9 62.4(2) . . . . ?
O3 C8 C9 C37 -137.5(3) . . . . ?
C7 C8 C9 C37 42.7(3) . . . . ?
O3 C8 C9 C10 40.0(3) . . . . ?
C7 C8 C9 C10 -139.9(2) . . . . ?
C37 C9 C10 C11 -1.1(4) . . . . ?
C8 C9 C10 C11 -178.7(2) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C38 -177.7(3) . . . . ?
C10 C11 C12 C36 -1.5(5) . . . . ?
C38 C11 C12 C36 179.0(4) . . . . ?
C3 C2 C13 C14 0.4(4) . . . . ?
C1 C2 C13 C14 179.2(3) . . . . ?
C2 C13 C14 C15 -0.5(5) . . . . ?
C3 C4 C15 C14 -0.1(4) . . . . ?
C5 C4 C15 C14 -178.3(3) . . . . ?
C13 C14 C15 C4 0.4(5) . . . . ?
O4 C5 C16 C17 75.2(2) . . . . ?
C4 C5 C16 C17 -162.67(17) . . . . ?
C6 C5 C16 C17 -40.1(2) . . . . ?
C5 C16 C17 C18 150.34(18) . . . . ?
C5 C16 C17 C26 -96.6(2) . . . . ?
C5 C16 C17 C7 21.0(2) . . . . ?
C8 C7 C17 C18 10.3(3) . . . . ?
C6 C7 C17 C18 -119.50(19) . . . . ?
C8 C7 C17 C26 -104.22(19) . . . . ?
C6 C7 C17 C26 125.98(17) . . . . ?
C8 C7 C17 C16 136.88(18) . . . . ?
C6 C7 C17 C16 7.1(2) . . . . ?
C26 C17 C18 C19 -176.0(2) . . . . ?
C16 C17 C18 C19 -56.8(3) . . . . ?
C7 C17 C18 C19 64.9(3) . . . . ?
C26 C17 C18 C23 0.4(2) . . . . ?
C16 C17 C18 C23 119.7(2) . . . . ?
C7 C17 C18 C23 -118.7(2) . . . . ?
C23 C18 C19 C20 0.5(3) . . . . ?
C17 C18 C19 C20 176.6(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C18 2.0(4) . . . . ?
C21 C22 C23 N1 -176.1(2) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
C17 C18 C23 C22 -178.7(2) . . . . ?
C19 C18 C23 N1 176.5(2) . . . . ?
C17 C18 C23 N1 -0.4(2) . . . . ?
C26 N1 C23 C22 178.4(3) . . . . ?
C24 N1 C23 C22 2.9(4) . . . . ?
C26 N1 C23 C18 0.1(3) . . . . ?
C24 N1 C23 C18 -175.3(2) . . . . ?
C26 N1 C24 C25 97.0(3) . . . . ?
C23 N1 C24 C25 -88.2(3) . . . . ?
C23 N1 C26 O1 -179.4(2) . . . . ?
C24 N1 C26 O1 -3.9(4) . . . . ?
C23 N1 C26 C17 0.1(2) . . . . ?
C24 N1 C26 C17 175.6(2) . . . . ?
C18 C17 C26 O1 179.2(2) . . . . ?
C16 C17 C26 O1 58.4(3) . . . . ?
C7 C17 C26 O1 -55.7(3) . . . . ?
C18 C17 C26 N1 -0.3(2) . . . . ?
C16 C17 C26 N1 -121.2(2) . . . . ?
C7 C17 C26 N1 124.81(19) . . . . ?
C28 N2 C27 O2 -178.0(2) . . . . ?
C34 N2 C27 O2 -0.5(3) . . . . ?
C28 N2 C27 C6 -1.8(2) . . . . ?
C34 N2 C27 C6 175.78(19) . . . . ?
C29 C6 C27 O2 -179.9(2) . . . . ?
C7 C6 C27 O2 -52.6(3) . . . . ?
C5 C6 C27 O2 60.3(3) . . . . ?
C29 C6 C27 N2 4.0(2) . . . . ?
C7 C6 C27 N2 131.33(19) . . . . ?
C5 C6 C27 N2 -115.76(19) . . . . ?
C27 N2 C28 C33 177.5(2) . . . . ?
C34 N2 C28 C33 0.0(4) . . . . ?
C27 N2 C28 C29 -1.4(2) . . . . ?
C34 N2 C28 C29 -178.9(2) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
N2 C28 C29 C30 -179.82(19) . . . . ?
C33 C28 C29 C6 -174.9(2) . . . . ?
N2 C28 C29 C6 4.1(2) . . . . ?
C27 C6 C29 C30 179.8(2) . . . . ?
C7 C6 C29 C30 54.0(3) . . . . ?
C5 C6 C29 C30 -62.7(3) . . . . ?
C27 C6 C29 C28 -4.9(2) . . . . ?
C7 C6 C29 C28 -130.64(19) . . . . ?
C5 C6 C29 C28 112.62(19) . . . . ?
C28 C29 C30 C31 -1.1(3) . . . . ?
C6 C29 C30 C31 173.9(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
N2 C28 C33 C32 -179.3(2) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C27 N2 C34 C35 -88.8(3) . . . . ?
C28 N2 C34 C35 88.4(3) . . . . ?
C11 C12 C36 C37 -1.5(5) . . . . ?
C10 C9 C37 C36 -1.9(4) . . . . ?
C8 C9 C37 C36 175.6(2) . . . . ?
C12 C36 C37 C9 3.2(4) . . . . ?
C75 C40 C41 C42 0.0(4) . . . . ?
C39 C40 C41 C42 -179.2(3) . . . . ?
C40 C41 C42 C73 0.3(4) . . . . ?
C40 C41 C42 C43 178.2(2) . . . . ?
C41 C42 C43 O7 152.9(2) . . . . ?
C73 C42 C43 O7 -29.2(3) . . . . ?
C41 C42 C43 C63 28.7(3) . . . . ?
C73 C42 C43 C63 -153.4(2) . . . . ?
C41 C42 C43 C44 -88.2(3) . . . . ?
C73 C42 C43 C44 89.7(2) . . . . ?
O7 C43 C44 C64 52.4(2) . . . . ?
C63 C43 C44 C64 168.69(16) . . . . ?
C42 C43 C44 C64 -65.4(2) . . . . ?
O7 C43 C44 C72 165.40(16) . . . . ?
C63 C43 C44 C72 -78.26(19) . . . . ?
C42 C43 C44 C72 47.6(2) . . . . ?
O7 C43 C44 C45 -73.09(19) . . . . ?
C63 C43 C44 C45 43.25(19) . . . . ?
C42 C43 C44 C45 169.11(17) . . . . ?
C64 C44 C45 C46 77.9(2) . . . . ?
C72 C44 C45 C46 -41.3(3) . . . . ?
C43 C44 C45 C46 -159.37(17) . . . . ?
C64 C44 C45 C53 -153.59(17) . . . . ?
C72 C44 C45 C53 87.2(2) . . . . ?
C43 C44 C45 C53 -30.86(19) . . . . ?
C44 C45 C46 O8 7.9(3) . . . . ?
C53 C45 C46 O8 -117.3(2) . . . . ?
C44 C45 C46 C47 -172.67(18) . . . . ?
C53 C45 C46 C47 62.1(2) . . . . ?
O8 C46 C47 C48 -137.6(3) . . . . ?
C45 C46 C47 C48 43.0(3) . . . . ?
O8 C46 C47 C76 39.8(3) . . . . ?
C45 C46 C47 C76 -139.6(2) . . . . ?
C76 C47 C48 C49 -1.9(4) . . . . ?
C46 C47 C48 C49 175.5(2) . . . . ?
C47 C48 C49 C50 3.0(4) . . . . ?
C48 C49 C50 C52 -1.7(5) . . . . ?
C49 C50 C52 C76 -0.7(5) . . . . ?
C49 C50 C52 C51 178.5(3) . . . . ?
C46 C45 C53 C54 10.3(3) . . . . ?
C44 C45 C53 C54 -119.49(19) . . . . ?
C46 C45 C53 C62 -104.23(19) . . . . ?
C44 C45 C53 C62 126.02(17) . . . . ?
C46 C45 C53 C63 136.87(18) . . . . ?
C44 C45 C53 C63 7.1(2) . . . . ?
C62 C53 C54 C55 -175.9(2) . . . . ?
C63 C53 C54 C55 -56.6(3) . . . . ?
C45 C53 C54 C55 65.1(3) . . . . ?
C62 C53 C54 C59 0.3(2) . . . . ?
C63 C53 C54 C59 119.7(2) . . . . ?
C45 C53 C54 C59 -118.7(2) . . . . ?
C59 C54 C55 C56 0.8(3) . . . . ?
C53 C54 C55 C56 176.7(2) . . . . ?
C54 C55 C56 C57 0.6(4) . . . . ?
C55 C56 C57 C58 -0.9(5) . . . . ?
C56 C57 C58 C59 -0.3(5) . . . . ?
C57 C58 C59 C54 1.8(4) . . . . ?
C57 C58 C59 N3 -176.5(2) . . . . ?
C55 C54 C59 C58 -2.1(4) . . . . ?
C53 C54 C59 C58 -178.8(2) . . . . ?
C55 C54 C59 N3 176.5(2) . . . . ?
C53 C54 C59 N3 -0.2(2) . . . . ?
C62 N3 C59 C58 178.4(3) . . . . ?
C60 N3 C59 C58 3.0(4) . . . . ?
C62 N3 C59 C54 0.0(3) . . . . ?
C60 N3 C59 C54 -175.5(2) . . . . ?
C62 N3 C60 C61 96.7(3) . . . . ?
C59 N3 C60 C61 -88.4(3) . . . . ?
C59 N3 C62 O5 -179.2(2) . . . . ?
C60 N3 C62 O5 -3.7(4) . . . . ?
C59 N3 C62 C53 0.3(2) . . . . ?
C60 N3 C62 C53 175.8(2) . . . . ?
C54 C53 C62 O5 179.1(2) . . . . ?
C63 C53 C62 O5 58.3(3) . . . . ?
C45 C53 C62 O5 -55.7(3) . . . . ?
C54 C53 C62 N3 -0.4(2) . . . . ?
C63 C53 C62 N3 -121.2(2) . . . . ?
C45 C53 C62 N3 124.78(19) . . . . ?
O7 C43 C63 C53 75.0(2) . . . . ?
C42 C43 C63 C53 -162.63(17) . . . . ?
C44 C43 C63 C53 -40.14(19) . . . . ?
C54 C53 C63 C43 150.40(18) . . . . ?
C62 C53 C63 C43 -96.5(2) . . . . ?
C45 C53 C63 C43 21.0(2) . . . . ?
C72 C44 C64 C65 179.8(2) . . . . ?
C45 C44 C64 C65 54.1(3) . . . . ?
C43 C44 C64 C65 -62.6(3) . . . . ?
C72 C44 C64 C69 -5.1(2) . . . . ?
C45 C44 C64 C69 -130.73(19) . . . . ?
C43 C44 C64 C69 112.47(19) . . . . ?
C69 C64 C65 C66 -0.7(3) . . . . ?
C44 C64 C65 C66 174.0(2) . . . . ?
C64 C65 C66 C67 -0.1(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C66 C67 C68 C69 -0.6(4) . . . . ?
C67 C68 C69 C64 -0.2(4) . . . . ?
C67 C68 C69 N4 -179.3(2) . . . . ?
C65 C64 C69 C68 0.9(3) . . . . ?
C44 C64 C69 C68 -175.0(2) . . . . ?
C65 C64 C69 N4 -179.85(19) . . . . ?
C44 C64 C69 N4 4.3(2) . . . . ?
C72 N4 C69 C68 177.6(2) . . . . ?
C70 N4 C69 C68 0.2(4) . . . . ?
C72 N4 C69 C64 -1.6(3) . . . . ?
C70 N4 C69 C64 -179.0(2) . . . . ?
C72 N4 C70 C71 -88.7(3) . . . . ?
C69 N4 C70 C71 88.5(3) . . . . ?
C69 N4 C72 O6 -178.2(2) . . . . ?
C70 N4 C72 O6 -0.7(3) . . . . ?
C69 N4 C72 C44 -1.8(2) . . . . ?
C70 N4 C72 C44 175.73(19) . . . . ?
C64 C44 C72 O6 -179.6(2) . . . . ?
C45 C44 C72 O6 -52.6(3) . . . . ?
C43 C44 C72 O6 60.7(3) . . . . ?
C64 C44 C72 N4 4.1(2) . . . . ?
C45 C44 C72 N4 131.15(19) . . . . ?
C43 C44 C72 N4 -115.51(19) . . . . ?
C41 C42 C73 C74 -0.4(4) . . . . ?
C43 C42 C73 C74 -178.4(3) . . . . ?
C42 C73 C74 C75 0.2(5) . . . . ?
C73 C74 C75 C40 0.2(5) . . . . ?
C41 C40 C75 C74 -0.3(4) . . . . ?
C39 C40 C75 C74 179.0(3) . . . . ?
C48 C47 C76 C52 -0.6(4) . . . . ?
C46 C47 C76 C52 -178.0(2) . . . . ?
C50 C52 C76 C47 1.9(4) . . . . ?
C51 C52 C76 C47 -177.4(3) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
O7 H81 O5  0.82 1.96 2.774(2) 171.1 .
O4 H91 O1  0.82 1.96 2.771(2) 169.6 .
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
O7 H81 O5  0.82 1.96 2.774(2) 171.1 .
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
O7 H81 O5  0.82 1.96 2.774(2) 171.1 .
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
O7 H81 O5  0.82 1.96 2.774(2) 171.1 .
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
O7 H81 O5  0.82 1.96 2.774(2) 171.1 .
C16 H34 O2  0.97 2.50 3.048(3) 115.5 .
C24 H11 O1  0.97 2.50 3.261(3) 134.7 2_776
C60 H43 O5  0.97 2.50 3.260(3) 134.7 2_666
C63 H66 O6  0.97 2.50 3.046(3) 115.7 .
 
_refine_diff_density_max    0.296
_refine_diff_density_min   -0.334
_refine_diff_density_rms    0.067



