  
data_07mz577_0m 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C26 H35 N3 O7' 
_chemical_formula_weight          501.57 
  
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    P21/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                    9.692(2) 
_cell_length_b                    30.464(7) 
_cell_length_c                    17.319(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.002(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      5113.7(19) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     8432 
_cell_measurement_theta_min       2.20 
_cell_measurement_theta_max       29.34 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.55 
_exptl_crystal_size_mid           0.36 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.303 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2144 
_exptl_absorpt_coefficient_mu     0.095 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.782 
_exptl_absorpt_correction_T_max   0.981 
_exptl_absorpt_process_details    'Apex2 v2.1-4 (Bruker, 2007)'
  
_exptl_special_details 
; 
The structure is metrically orthorhombic and the crystal under investigation 
was found to be pseudo-merohedrally twinned by a 180 degree rotation 
around the b-axis with a twinning ratio of 0.4898(8) to 0.5102(8). 
; 
  
_diffrn_ambient_temperature       100(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 AXS SMART APEX CCD diffractometer'  
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  . 
_diffrn_standards_interval_time   . 
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             38203 
_diffrn_reflns_av_R_equivalents   0.0483 
_diffrn_reflns_av_sigmaI/netI     0.0575 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -35 
_diffrn_reflns_limit_k_max        40 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.18 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              12679 
_reflns_number_gt                 10094 
_reflns_threshold_expression      I>2σ(I) 
  
_computing_data_collection        'Apex2 v2.1-4 (Bruker, 2007)' 
_computing_cell_refinement        'Apex2 v2.1-4' 
_computing_data_reduction         'Apex2 v2.1-4' 
_computing_structure_solution     'SHELXTL 6.14 (Bruker, 2000-2003)' 
_computing_structure_refinement   'SHELXTL 6.14' 
_computing_molecular_graphics     'SHELXTL 6.14' 
_computing_publication_material   'SHELXTL 6.14' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0430P)²+1.4106P] where P=(Fo²+2Fc²)/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          12679 
_refine_ls_number_parameters      664 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0683 
_refine_ls_R_factor_gt            0.0479 
_refine_ls_wR_factor_ref          0.1082 
_refine_ls_wR_factor_gt           0.0979 
_refine_ls_goodness_of_fit_ref    1.008 
_refine_ls_restrained_S_all       1.008 
_refine_ls_shift/su_max           0.029 
_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 
C47 C 0.5333(2) 0.29423(7) 0.09268(12) 0.0188(4) Uani 1 1 d . . . 
H47A H 0.4695 0.2727 0.0691 0.023 Uiso 1 1 calc R . . 
H47B H 0.4957 0.3239 0.0827 0.023 Uiso 1 1 calc R . . 
C1A C 0.2383(2) 0.16489(6) 0.94272(12) 0.0176(4) Uani 1 1 d . . . 
H1A H 0.3379 0.1710 0.9533 0.021 Uiso 1 1 calc R . . 
C2A C 0.2310(2) 0.12836(6) 0.88274(12) 0.0180(4) Uani 1 1 d . . . 
C3A C 0.1467(2) 0.09163(7) 0.89213(12) 0.0207(4) Uani 1 1 d . . . 
H3A H 0.0929 0.0876 0.9375 0.025 Uiso 1 1 calc R . . 
C4A C 0.1446(2) 0.06142(7) 0.83309(13) 0.0217(5) Uani 1 1 d . . . 
C5A C 0.2217(2) 0.06641(7) 0.76823(13) 0.0246(5) Uani 1 1 d . . . 
C6A C 0.3041(3) 0.10205(7) 0.75729(13) 0.0293(5) Uani 1 1 d . . . 
H6A H 0.3572 0.1055 0.7116 0.035 Uiso 1 1 calc R . . 
C7A C 0.3068(2) 0.13328(7) 0.81634(13) 0.0253(5) Uani 1 1 d . . . 
H7A H 0.3628 0.1586 0.8104 0.030 Uiso 1 1 calc R . . 
C8A C 0.0871(3) 0.00823(8) 0.75128(14) 0.0317(5) Uani 1 1 d . . . 
H8A1 H 0.1026 -0.0239 0.7499 0.038 Uiso 1 1 calc R . . 
H8A2 H 0.0033 0.0150 0.7208 0.038 Uiso 1 1 calc R . . 
C9A C 0.1702(2) 0.15268(6) 1.01903(12) 0.0181(4) Uani 1 1 d . . . 
C10A C 0.2100(2) 0.11211(7) 1.14313(12) 0.0211(5) Uani 1 1 d . . . 
C11A C 0.0790(2) 0.08496(7) 1.13538(13) 0.0261(5) Uani 1 1 d . . . 
H11A H 0.0029 0.1039 1.1188 0.039 Uiso 1 1 calc R . . 
H11B H 0.0564 0.0717 1.1854 0.039 Uiso 1 1 calc R . . 
H11C H 0.0934 0.0618 1.0970 0.039 Uiso 1 1 calc R . . 
C12A C 0.3264(2) 0.08264(8) 1.17168(13) 0.0289(5) Uani 1 1 d . . . 
H12A H 0.3362 0.0575 1.1369 0.043 Uiso 1 1 calc R . . 
H12B H 0.3050 0.0722 1.2238 0.043 Uiso 1 1 calc R . . 
H12C H 0.4129 0.0993 1.1727 0.043 Uiso 1 1 calc R . . 
C13A C 0.1906(3) 0.15018(7) 1.19868(13) 0.0279(5) Uani 1 1 d . . . 
H13A H 0.2774 0.1664 1.2035 0.042 Uiso 1 1 calc R . . 
H13B H 0.1633 0.1389 1.2494 0.042 Uiso 1 1 calc R . . 
H13C H 0.1185 0.1698 1.1790 0.042 Uiso 1 1 calc R . . 
C14A C 0.0352(2) 0.20246(7) 0.88018(12) 0.0178(4) Uani 1 1 d . . . 
H14A H -0.0287 0.2164 0.9174 0.021 Uiso 1 1 calc R . . 
H14B H 0.0095 0.1711 0.8769 0.021 Uiso 1 1 calc R . . 
C15A C 0.0116(2) 0.22264(7) 0.80339(12) 0.0191(4) Uani 1 1 d . . . 
C16A C -0.0840(2) 0.25116(7) 0.77760(13) 0.0234(5) Uani 1 1 d . . . 
H16A H -0.1551 0.2643 0.8075 0.028 Uiso 1 1 calc R . . 
C17A C -0.0596(2) 0.25798(8) 0.69821(13) 0.0273(5) Uani 1 1 d . . . 
H17A H -0.1106 0.2765 0.6645 0.033 Uiso 1 1 calc R . . 
C18A C 0.0493(2) 0.23326(8) 0.67968(13) 0.0262(5) Uani 1 1 d . . . 
C19A C 0.1272(3) 0.22647(10) 0.60838(14) 0.0411(7) Uani 1 1 d . . . 
H19A H 0.0789 0.2406 0.5654 0.062 Uiso 1 1 calc R . . 
H19B H 0.1355 0.1949 0.5982 0.062 Uiso 1 1 calc R . . 
H19C H 0.2194 0.2393 0.6138 0.062 Uiso 1 1 calc R . . 
C20A C 0.2401(2) 0.24363(6) 0.93081(11) 0.0173(4) Uani 1 1 d . . . 
C21A C 0.1704(2) 0.28544(6) 0.90347(12) 0.0203(4) Uani 1 1 d . . . 
H21A H 0.1728 0.2867 0.8464 0.024 Uiso 1 1 calc R . . 
H21B H 0.0725 0.2853 0.9199 0.024 Uiso 1 1 calc R . . 
C22A C 0.1685(2) 0.36114(6) 0.94237(12) 0.0203(4) Uani 1 1 d . . . 
C23A C 0.2000(2) 0.43852(6) 0.97536(13) 0.0223(5) Uani 1 1 d . . . 
C24A C 0.0843(3) 0.44095(8) 1.03241(15) 0.0349(6) Uani 1 1 d . . . 
H24A H 0.0019 0.4271 1.0104 0.052 Uiso 1 1 calc R . . 
H24B H 0.0644 0.4718 1.0443 0.052 Uiso 1 1 calc R . . 
H24C H 0.1107 0.4255 1.0798 0.052 Uiso 1 1 calc R . . 
C25A C 0.3250(3) 0.46307(7) 1.00606(16) 0.0333(6) Uani 1 1 d . . . 
H25A H 0.3492 0.4517 1.0572 0.050 Uiso 1 1 calc R . . 
H25B H 0.3034 0.4944 1.0099 0.050 Uiso 1 1 calc R . . 
H25C H 0.4030 0.4589 0.9708 0.050 Uiso 1 1 calc R . . 
C26A C 0.1599(3) 0.45504(7) 0.89615(14) 0.0346(6) Uani 1 1 d . . . 
H26A H 0.2355 0.4495 0.8598 0.052 Uiso 1 1 calc R . . 
H26B H 0.1414 0.4866 0.8987 0.052 Uiso 1 1 calc R . . 
H26C H 0.0768 0.4397 0.8786 0.052 Uiso 1 1 calc R . . 
C1B C 0.7350(2) 0.33037(6) 0.02455(12) 0.0172(4) Uani 1 1 d . . . 
H1B H 0.8328 0.3227 0.0120 0.021 Uiso 1 1 calc R . . 
C2B C 0.7375(2) 0.36715(6) 0.08358(12) 0.0190(4) Uani 1 1 d . . . 
C3B C 0.6342(2) 0.39900(7) 0.08500(12) 0.0222(5) Uani 1 1 d . . . 
H3B H 0.5633 0.3999 0.0471 0.027 Uiso 1 1 calc R . . 
C4B C 0.6405(2) 0.42887(7) 0.14404(13) 0.0238(5) Uani 1 1 d . . . 
C5B C 0.7436(2) 0.42833(7) 0.19916(13) 0.0251(5) Uani 1 1 d . . . 
C6B C 0.8479(2) 0.39805(7) 0.19836(13) 0.0266(5) Uani 1 1 d . . . 
H6B H 0.9194 0.3979 0.2359 0.032 Uiso 1 1 calc R . . 
C7B C 0.8421(2) 0.36728(7) 0.13845(12) 0.0237(5) Uani 1 1 d . . . 
H7B H 0.9124 0.3456 0.1352 0.028 Uiso 1 1 calc R . . 
C8B C 0.5873(3) 0.47712(8) 0.23426(15) 0.0350(6) Uani 1 1 d . . . 
H8B1 H 0.5219 0.4645 0.2722 0.042 Uiso 1 1 calc R . . 
H8B2 H 0.5825 0.5095 0.2378 0.042 Uiso 1 1 calc R . . 
C9B C 0.6636(2) 0.34376(6) -0.05128(12) 0.0176(4) Uani 1 1 d . . . 
C10B C 0.7069(2) 0.37641(7) -0.18078(12) 0.0205(4) Uani 1 1 d . . . 
C11B C 0.6144(2) 0.34454(7) -0.22517(13) 0.0264(5) Uani 1 1 d . . . 
H11D H 0.6604 0.3160 -0.2292 0.040 Uiso 1 1 calc R . . 
H11E H 0.5970 0.3561 -0.2770 0.040 Uiso 1 1 calc R . . 
H11F H 0.5267 0.3411 -0.1977 0.040 Uiso 1 1 calc R . . 
C12B C 0.8380(2) 0.38323(8) -0.22542(13) 0.0282(5) Uani 1 1 d . . . 
H12D H 0.8993 0.4028 -0.1964 0.042 Uiso 1 1 calc R . . 
H12E H 0.8165 0.3964 -0.2756 0.042 Uiso 1 1 calc R . . 
H12F H 0.8838 0.3549 -0.2333 0.042 Uiso 1 1 calc R . . 
C13B C 0.6331(3) 0.41978(7) -0.16811(14) 0.0313(6) Uani 1 1 d . . . 
H13D H 0.5468 0.4146 -0.1401 0.047 Uiso 1 1 calc R . . 
H13E H 0.6127 0.4333 -0.2182 0.047 Uiso 1 1 calc R . . 
H13F H 0.6923 0.4394 -0.1379 0.047 Uiso 1 1 calc R . . 
C14B C 0.5369(2) 0.28679(6) 0.17747(12) 0.0188(4) Uani 1 1 d . . . 
C15B C 0.4826(2) 0.25595(7) 0.22347(13) 0.0235(5) Uani 1 1 d . . . 
H15B H 0.4269 0.2318 0.2081 0.028 Uiso 1 1 calc R . . 
C16B C 0.5251(2) 0.26652(7) 0.30039(13) 0.0263(5) Uani 1 1 d . . . 
H16B H 0.5032 0.2506 0.3459 0.032 Uiso 1 1 calc R . . 
C17B C 0.6014(3) 0.30311(7) 0.29622(12) 0.0250(5) Uani 1 1 d . . . 
C18B C 0.6722(3) 0.33124(9) 0.35376(14) 0.0382(6) Uani 1 1 d . . . 
H18A H 0.6143 0.3567 0.3656 0.057 Uiso 1 1 calc R . . 
H18B H 0.7607 0.3412 0.3327 0.057 Uiso 1 1 calc R . . 
H18C H 0.6885 0.3144 0.4011 0.057 Uiso 1 1 calc R . . 
C19B C 0.7258(2) 0.25177(7) 0.03608(12) 0.0185(4) Uani 1 1 d . . . 
C20B C 0.6540(2) 0.21090(6) 0.06476(13) 0.0202(4) Uani 1 1 d . . . 
H20A H 0.6405 0.2129 0.1213 0.024 Uiso 1 1 calc R . . 
H20B H 0.5620 0.2085 0.0402 0.024 Uiso 1 1 calc R . . 
C21B C 0.6704(2) 0.13364(6) 0.03910(12) 0.0187(4) Uani 1 1 d . . . 
C22B C 0.7097(2) 0.05638(7) 0.00892(13) 0.0238(5) Uani 1 1 d . . . 
C23B C 0.8337(3) 0.03319(7) -0.02288(17) 0.0360(6) Uani 1 1 d . . . 
H23A H 0.8549 0.0447 -0.0743 0.054 Uiso 1 1 calc R . . 
H23B H 0.8146 0.0017 -0.0265 0.054 Uiso 1 1 calc R . . 
H23C H 0.9127 0.0380 0.0114 0.054 Uiso 1 1 calc R . . 
C24B C 0.5888(3) 0.05198(7) -0.04715(15) 0.0320(6) Uani 1 1 d . . . 
H24D H 0.5063 0.0653 -0.0243 0.048 Uiso 1 1 calc R . . 
H24E H 0.5714 0.0208 -0.0575 0.048 Uiso 1 1 calc R . . 
H24F H 0.6113 0.0670 -0.0956 0.048 Uiso 1 1 calc R . . 
C25B C 0.6786(3) 0.04017(7) 0.08948(14) 0.0295(5) Uani 1 1 d . . . 
H25D H 0.7582 0.0458 0.1230 0.044 Uiso 1 1 calc R . . 
H25E H 0.6598 0.0086 0.0880 0.044 Uiso 1 1 calc R . . 
H25F H 0.5977 0.0556 0.1098 0.044 Uiso 1 1 calc R . . 
N1A N 0.17651(18) 0.20529(5) 0.91208(10) 0.0170(4) Uani 1 1 d . . . 
N2A N 0.25132(18) 0.12887(5) 1.06698(10) 0.0197(4) Uani 1 1 d . . . 
H2A H 0.3356 0.1230 1.0513 0.024 Uiso 1 1 calc R . . 
N3A N 0.23896(19) 0.32351(5) 0.93501(11) 0.0213(4) Uani 1 1 d . . . 
H3A1 H 0.3260 0.3220 0.9492 0.026 Uiso 1 1 calc R . . 
N1B N 0.66784(18) 0.29049(5) 0.05500(10) 0.0171(3) Uani 1 1 d . . . 
N2B N 0.74935(19) 0.35792(5) -0.10558(10) 0.0195(4) Uani 1 1 d . . . 
H2B H 0.8384 0.3562 -0.0961 0.023 Uiso 1 1 calc R . . 
N3B N 0.73477(19) 0.17230(5) 0.04681(10) 0.0187(4) Uani 1 1 d . . . 
H3B1 H 0.8248 0.1742 0.0410 0.022 Uiso 1 1 calc R . . 
O1A O 0.07083(18) 0.02287(5) 0.82910(9) 0.0297(4) Uani 1 1 d . . . 
O2A O 0.20300(18) 0.03072(5) 0.72038(10) 0.0321(4) Uani 1 1 d . . . 
O3A O 0.05098(15) 0.16319(5) 1.03258(9) 0.0227(3) Uani 1 1 d . . . 
O4A O 0.09583(16) 0.21057(5) 0.74417(8) 0.0235(3) Uani 1 1 d . . . 
O5A O 0.35018(15) 0.24483(5) 0.96589(9) 0.0212(3) Uani 1 1 d . . . 
O6A O 0.04636(16) 0.36525(5) 0.92785(10) 0.0276(4) Uani 1 1 d . . . 
O7A O 0.25153(15) 0.39310(4) 0.96972(9) 0.0233(3) Uani 1 1 d . . . 
O1B O 0.55170(18) 0.46319(5) 0.15806(9) 0.0313(4) Uani 1 1 d . . . 
O2B O 0.72465(18) 0.46239(5) 0.25049(10) 0.0330(4) Uani 1 1 d . . . 
O3B O 0.53835(15) 0.34201(5) -0.05946(9) 0.0234(3) Uani 1 1 d . . . 
O4B O 0.61005(16) 0.31661(4) 0.22106(8) 0.0211(3) Uani 1 1 d . . . 
O5B O 0.83114(15) 0.24898(5) -0.00178(9) 0.0238(3) Uani 1 1 d . . . 
O6B O 0.54887(16) 0.12801(5) 0.05253(9) 0.0249(3) Uani 1 1 d . . . 
O7B O 0.75709(15) 0.10257(4) 0.01353(9) 0.0224(3) Uani 1 1 d . . . 
  
  
_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 
C47 N1B 1.463(3) . ? 
C47 C14B 1.486(3) . ? 
C47 H47A 0.9900 . ? 
C47 H47B 0.9900 . ? 
C1A N1A 1.468(2) . ? 
C1A C9A 1.523(3) . ? 
C1A C2A 1.524(3) . ? 
C1A H1A 1.0000 . ? 
C2A C7A 1.373(3) . ? 
C2A C3A 1.395(3) . ? 
C3A C4A 1.376(3) . ? 
C3A H3A 0.9500 . ? 
C4A C5A 1.357(3) . ? 
C4A O1A 1.377(2) . ? 
C5A C6A 1.361(3) . ? 
C5A O2A 1.379(3) . ? 
C6A C7A 1.397(3) . ? 
C6A H6A 0.9500 . ? 
C7A H7A 0.9500 . ? 
C8A O2A 1.421(3) . ? 
C8A O1A 1.428(3) . ? 
C8A H8A1 0.9900 . ? 
C8A H8A2 0.9900 . ? 
C9A O3A 1.221(3) . ? 
C9A N2A 1.354(3) . ? 
C10A N2A 1.470(3) . ? 
C10A C13A 1.519(3) . ? 
C10A C11A 1.521(3) . ? 
C10A C12A 1.524(3) . ? 
C11A H11A 0.9800 . ? 
C11A H11B 0.9800 . ? 
C11A H11C 0.9800 . ? 
C12A H12A 0.9800 . ? 
C12A H12B 0.9800 . ? 
C12A H12C 0.9800 . ? 
C13A H13A 0.9800 . ? 
C13A H13B 0.9800 . ? 
C13A H13C 0.9800 . ? 
C14A N1A 1.480(3) . ? 
C14A C15A 1.483(3) . ? 
C14A H14A 0.9900 . ? 
C14A H14B 0.9900 . ? 
C15A C16A 1.347(3) . ? 
C15A O4A 1.362(2) . ? 
C16A C17A 1.411(3) . ? 
C16A H16A 0.9500 . ? 
C17A C18A 1.336(3) . ? 
C17A H17A 0.9500 . ? 
C18A O4A 1.389(3) . ? 
C18A C19A 1.462(3) . ? 
C19A H19A 0.9800 . ? 
C19A H19B 0.9800 . ? 
C19A H19C 0.9800 . ? 
C20A O5A 1.228(2) . ? 
C20A N1A 1.360(2) . ? 
C20A C21A 1.518(3) . ? 
C21A N3A 1.444(2) . ? 
C21A H21A 0.9900 . ? 
C21A H21B 0.9900 . ? 
C22A O6A 1.216(3) . ? 
C22A N3A 1.341(3) . ? 
C22A O7A 1.349(2) . ? 
C23A O7A 1.474(2) . ? 
C23A C24A 1.497(3) . ? 
C23A C26A 1.512(3) . ? 
C23A C25A 1.519(3) . ? 
C24A H24A 0.9800 . ? 
C24A H24B 0.9800 . ? 
C24A H24C 0.9800 . ? 
C25A H25A 0.9800 . ? 
C25A H25B 0.9800 . ? 
C25A H25C 0.9800 . ? 
C26A H26A 0.9800 . ? 
C26A H26B 0.9800 . ? 
C26A H26C 0.9800 . ? 
C1B N1B 1.476(2) . ? 
C1B C2B 1.517(3) . ? 
C1B C9B 1.540(3) . ? 
C1B H1B 1.0000 . ? 
C2B C7B 1.389(3) . ? 
C2B C3B 1.395(3) . ? 
C3B C4B 1.370(3) . ? 
C3B H3B 0.9500 . ? 
C4B O1B 1.376(3) . ? 
C4B C5B 1.382(3) . ? 
C5B C6B 1.369(3) . ? 
C5B O2B 1.379(3) . ? 
C6B C7B 1.400(3) . ? 
C6B H6B 0.9500 . ? 
C7B H7B 0.9500 . ? 
C8B O1B 1.428(3) . ? 
C8B O2B 1.433(3) . ? 
C8B H8B1 0.9900 . ? 
C8B H8B2 0.9900 . ? 
C9B O3B 1.223(2) . ? 
C9B N2B 1.327(3) . ? 
C10B N2B 1.477(3) . ? 
C10B C12B 1.502(3) . ? 
C10B C13B 1.518(3) . ? 
C10B C11B 1.529(3) . ? 
C11B H11D 0.9800 . ? 
C11B H11E 0.9800 . ? 
C11B H11F 0.9800 . ? 
C12B H12D 0.9800 . ? 
C12B H12E 0.9800 . ? 
C12B H12F 0.9800 . ? 
C13B H13D 0.9800 . ? 
C13B H13E 0.9800 . ? 
C13B H13F 0.9800 . ? 
C14B C15B 1.340(3) . ? 
C14B O4B 1.378(2) . ? 
C15B C16B 1.431(3) . ? 
C15B H15B 0.9500 . ? 
C16B C17B 1.340(3) . ? 
C16B H16B 0.9500 . ? 
C17B O4B 1.368(3) . ? 
C17B C18B 1.483(3) . ? 
C18B H18A 0.9800 . ? 
C18B H18B 0.9800 . ? 
C18B H18C 0.9800 . ? 
C19B O5B 1.217(2) . ? 
C19B N1B 1.347(2) . ? 
C19B C20B 1.510(3) . ? 
C20B N3B 1.447(2) . ? 
C20B H20A 0.9900 . ? 
C20B H20B 0.9900 . ? 
C21B O6B 1.213(3) . ? 
C21B N3B 1.340(3) . ? 
C21B O7B 1.341(2) . ? 
C22B O7B 1.482(2) . ? 
C22B C23B 1.499(3) . ? 
C22B C25B 1.510(3) . ? 
C22B C24B 1.527(3) . ? 
C23B H23A 0.9800 . ? 
C23B H23B 0.9800 . ? 
C23B H23C 0.9800 . ? 
C24B H24D 0.9800 . ? 
C24B H24E 0.9800 . ? 
C24B H24F 0.9800 . ? 
C25B H25D 0.9800 . ? 
C25B H25E 0.9800 . ? 
C25B H25F 0.9800 . ? 
N2A H2A 0.8800 . ? 
N3A H3A1 0.8800 . ? 
N2B H2B 0.8800 . ? 
N3B H3B1 0.8800 . ? 
  
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 
N1B C47 C14B 114.05(17) . . ? 
N1B C47 H47A 108.7 . . ? 
C14B C47 H47A 108.7 . . ? 
N1B C47 H47B 108.7 . . ? 
C14B C47 H47B 108.7 . . ? 
H47A C47 H47B 107.6 . . ? 
N1A C1A C9A 109.97(16) . . ? 
N1A C1A C2A 110.30(16) . . ? 
C9A C1A C2A 113.14(16) . . ? 
N1A C1A H1A 107.7 . . ? 
C9A C1A H1A 107.7 . . ? 
C2A C1A H1A 107.7 . . ? 
C7A C2A C3A 119.92(19) . . ? 
C7A C2A C1A 117.80(18) . . ? 
C3A C2A C1A 122.24(18) . . ? 
C4A C3A C2A 117.3(2) . . ? 
C4A C3A H3A 121.4 . . ? 
C2A C3A H3A 121.4 . . ? 
C5A C4A C3A 122.1(2) . . ? 
C5A C4A O1A 109.87(18) . . ? 
C3A C4A O1A 128.0(2) . . ? 
C4A C5A C6A 121.8(2) . . ? 
C4A C5A O2A 109.69(19) . . ? 
C6A C5A O2A 128.5(2) . . ? 
C5A C6A C7A 116.9(2) . . ? 
C5A C6A H6A 121.5 . . ? 
C7A C6A H6A 121.5 . . ? 
C2A C7A C6A 121.9(2) . . ? 
C2A C7A H7A 119.1 . . ? 
C6A C7A H7A 119.1 . . ? 
O2A C8A O1A 106.99(18) . . ? 
O2A C8A H8A1 110.3 . . ? 
O1A C8A H8A1 110.3 . . ? 
O2A C8A H8A2 110.3 . . ? 
O1A C8A H8A2 110.3 . . ? 
H8A1 C8A H8A2 108.6 . . ? 
O3A C9A N2A 124.9(2) . . ? 
O3A C9A C1A 120.83(19) . . ? 
N2A C9A C1A 114.27(18) . . ? 
N2A C10A C13A 109.68(17) . . ? 
N2A C10A C11A 109.72(18) . . ? 
C13A C10A C11A 111.58(19) . . ? 
N2A C10A C12A 107.08(17) . . ? 
C13A C10A C12A 109.63(19) . . ? 
C11A C10A C12A 109.05(17) . . ? 
C10A C11A H11A 109.5 . . ? 
C10A C11A H11B 109.5 . . ? 
H11A C11A H11B 109.5 . . ? 
C10A C11A H11C 109.5 . . ? 
H11A C11A H11C 109.5 . . ? 
H11B C11A H11C 109.5 . . ? 
C10A C12A H12A 109.5 . . ? 
C10A C12A H12B 109.5 . . ? 
H12A C12A H12B 109.5 . . ? 
C10A C12A H12C 109.5 . . ? 
H12A C12A H12C 109.5 . . ? 
H12B C12A H12C 109.5 . . ? 
C10A C13A H13A 109.5 . . ? 
C10A C13A H13B 109.5 . . ? 
H13A C13A H13B 109.5 . . ? 
C10A C13A H13C 109.5 . . ? 
H13A C13A H13C 109.5 . . ? 
H13B C13A H13C 109.5 . . ? 
N1A C14A C15A 116.95(17) . . ? 
N1A C14A H14A 108.1 . . ? 
C15A C14A H14A 108.1 . . ? 
N1A C14A H14B 108.1 . . ? 
C15A C14A H14B 108.1 . . ? 
H14A C14A H14B 107.3 . . ? 
C16A C15A O4A 109.70(19) . . ? 
C16A C15A C14A 132.1(2) . . ? 
O4A C15A C14A 118.13(18) . . ? 
C15A C16A C17A 107.6(2) . . ? 
C15A C16A H16A 126.2 . . ? 
C17A C16A H16A 126.2 . . ? 
C18A C17A C16A 106.5(2) . . ? 
C18A C17A H17A 126.8 . . ? 
C16A C17A H17A 126.8 . . ? 
C17A C18A O4A 110.1(2) . . ? 
C17A C18A C19A 133.7(2) . . ? 
O4A C18A C19A 116.2(2) . . ? 
C18A C19A H19A 109.5 . . ? 
C18A C19A H19B 109.5 . . ? 
H19A C19A H19B 109.5 . . ? 
C18A C19A H19C 109.5 . . ? 
H19A C19A H19C 109.5 . . ? 
H19B C19A H19C 109.5 . . ? 
O5A C20A N1A 122.49(18) . . ? 
O5A C20A C21A 121.08(18) . . ? 
N1A C20A C21A 116.39(17) . . ? 
N3A C21A C20A 110.54(17) . . ? 
N3A C21A H21A 109.5 . . ? 
C20A C21A H21A 109.5 . . ? 
N3A C21A H21B 109.5 . . ? 
C20A C21A H21B 109.5 . . ? 
H21A C21A H21B 108.1 . . ? 
O6A C22A N3A 124.4(2) . . ? 
O6A C22A O7A 125.35(19) . . ? 
N3A C22A O7A 110.27(18) . . ? 
O7A C23A C24A 110.11(18) . . ? 
O7A C23A C26A 109.84(18) . . ? 
C24A C23A C26A 112.9(2) . . ? 
O7A C23A C25A 102.44(17) . . ? 
C24A C23A C25A 110.02(19) . . ? 
C26A C23A C25A 111.0(2) . . ? 
C23A C24A H24A 109.5 . . ? 
C23A C24A H24B 109.5 . . ? 
H24A C24A H24B 109.5 . . ? 
C23A C24A H24C 109.5 . . ? 
H24A C24A H24C 109.5 . . ? 
H24B C24A H24C 109.5 . . ? 
C23A C25A H25A 109.5 . . ? 
C23A C25A H25B 109.5 . . ? 
H25A C25A H25B 109.5 . . ? 
C23A C25A H25C 109.5 . . ? 
H25A C25A H25C 109.5 . . ? 
H25B C25A H25C 109.5 . . ? 
C23A C26A H26A 109.5 . . ? 
C23A C26A H26B 109.5 . . ? 
H26A C26A H26B 109.5 . . ? 
C23A C26A H26C 109.5 . . ? 
H26A C26A H26C 109.5 . . ? 
H26B C26A H26C 109.5 . . ? 
N1B C1B C2B 111.98(16) . . ? 
N1B C1B C9B 108.93(16) . . ? 
C2B C1B C9B 112.73(16) . . ? 
N1B C1B H1B 107.7 . . ? 
C2B C1B H1B 107.7 . . ? 
C9B C1B H1B 107.7 . . ? 
C7B C2B C3B 120.65(19) . . ? 
C7B C2B C1B 118.34(18) . . ? 
C3B C2B C1B 120.94(18) . . ? 
C4B C3B C2B 116.3(2) . . ? 
C4B C3B H3B 121.9 . . ? 
C2B C3B H3B 121.9 . . ? 
C3B C4B O1B 127.5(2) . . ? 
C3B C4B C5B 122.7(2) . . ? 
O1B C4B C5B 109.86(18) . . ? 
C6B C5B O2B 127.7(2) . . ? 
C6B C5B C4B 122.4(2) . . ? 
O2B C5B C4B 109.9(2) . . ? 
C5B C6B C7B 115.4(2) . . ? 
C5B C6B H6B 122.3 . . ? 
C7B C6B H6B 122.3 . . ? 
C2B C7B C6B 122.6(2) . . ? 
C2B C7B H7B 118.7 . . ? 
C6B C7B H7B 118.7 . . ? 
O1B C8B O2B 108.21(19) . . ? 
O1B C8B H8B1 110.1 . . ? 
O2B C8B H8B1 110.1 . . ? 
O1B C8B H8B2 110.1 . . ? 
O2B C8B H8B2 110.1 . . ? 
H8B1 C8B H8B2 108.4 . . ? 
O3B C9B N2B 123.6(2) . . ? 
O3B C9B C1B 122.23(19) . . ? 
N2B C9B C1B 114.13(18) . . ? 
N2B C10B C12B 105.71(17) . . ? 
N2B C10B C13B 109.60(18) . . ? 
C12B C10B C13B 110.65(18) . . ? 
N2B C10B C11B 111.36(17) . . ? 
C12B C10B C11B 108.97(18) . . ? 
C13B C10B C11B 110.44(19) . . ? 
C10B C11B H11D 109.5 . . ? 
C10B C11B H11E 109.5 . . ? 
H11D C11B H11E 109.5 . . ? 
C10B C11B H11F 109.5 . . ? 
H11D C11B H11F 109.5 . . ? 
H11E C11B H11F 109.5 . . ? 
C10B C12B H12D 109.5 . . ? 
C10B C12B H12E 109.5 . . ? 
H12D C12B H12E 109.5 . . ? 
C10B C12B H12F 109.5 . . ? 
H12D C12B H12F 109.5 . . ? 
H12E C12B H12F 109.5 . . ? 
C10B C13B H13D 109.5 . . ? 
C10B C13B H13E 109.5 . . ? 
H13D C13B H13E 109.5 . . ? 
C10B C13B H13F 109.5 . . ? 
H13D C13B H13F 109.5 . . ? 
H13E C13B H13F 109.5 . . ? 
C15B C14B O4B 109.80(18) . . ? 
C15B C14B C47 133.3(2) . . ? 
O4B C14B C47 116.94(17) . . ? 
C14B C15B C16B 106.4(2) . . ? 
C14B C15B H15B 126.8 . . ? 
C16B C15B H15B 126.8 . . ? 
C17B C16B C15B 107.21(19) . . ? 
C17B C16B H16B 126.4 . . ? 
C15B C16B H16B 126.4 . . ? 
C16B C17B O4B 109.60(19) . . ? 
C16B C17B C18B 134.5(2) . . ? 
O4B C17B C18B 115.9(2) . . ? 
C17B C18B H18A 109.5 . . ? 
C17B C18B H18B 109.5 . . ? 
H18A C18B H18B 109.5 . . ? 
C17B C18B H18C 109.5 . . ? 
H18A C18B H18C 109.5 . . ? 
H18B C18B H18C 109.5 . . ? 
O5B C19B N1B 122.85(19) . . ? 
O5B C19B C20B 120.42(18) . . ? 
N1B C19B C20B 116.73(18) . . ? 
N3B C20B C19B 110.48(17) . . ? 
N3B C20B H20A 109.6 . . ? 
C19B C20B H20A 109.6 . . ? 
N3B C20B H20B 109.6 . . ? 
C19B C20B H20B 109.6 . . ? 
H20A C20B H20B 108.1 . . ? 
O6B C21B N3B 123.91(19) . . ? 
O6B C21B O7B 124.90(19) . . ? 
N3B C21B O7B 111.18(18) . . ? 
O7B C22B C23B 102.62(17) . . ? 
O7B C22B C25B 108.81(17) . . ? 
C23B C22B C25B 110.2(2) . . ? 
O7B C22B C24B 110.82(18) . . ? 
C23B C22B C24B 109.87(19) . . ? 
C25B C22B C24B 113.95(19) . . ? 
C22B C23B H23A 109.5 . . ? 
C22B C23B H23B 109.5 . . ? 
H23A C23B H23B 109.5 . . ? 
C22B C23B H23C 109.5 . . ? 
H23A C23B H23C 109.5 . . ? 
H23B C23B H23C 109.5 . . ? 
C22B C24B H24D 109.5 . . ? 
C22B C24B H24E 109.5 . . ? 
H24D C24B H24E 109.5 . . ? 
C22B C24B H24F 109.5 . . ? 
H24D C24B H24F 109.5 . . ? 
H24E C24B H24F 109.5 . . ? 
C22B C25B H25D 109.5 . . ? 
C22B C25B H25E 109.5 . . ? 
H25D C25B H25E 109.5 . . ? 
C22B C25B H25F 109.5 . . ? 
H25D C25B H25F 109.5 . . ? 
H25E C25B H25F 109.5 . . ? 
C20A N1A C1A 116.69(17) . . ? 
C20A N1A C14A 123.96(17) . . ? 
C1A N1A C14A 117.63(16) . . ? 
C9A N2A C10A 125.30(18) . . ? 
C9A N2A H2A 117.4 . . ? 
C10A N2A H2A 117.4 . . ? 
C22A N3A C21A 119.22(18) . . ? 
C22A N3A H3A1 120.4 . . ? 
C21A N3A H3A1 120.4 . . ? 
C19B N1B C47 123.27(17) . . ? 
C19B N1B C1B 116.74(17) . . ? 
C47 N1B C1B 119.25(16) . . ? 
C9B N2B C10B 125.04(18) . . ? 
C9B N2B H2B 117.5 . . ? 
C10B N2B H2B 117.5 . . ? 
C21B N3B C20B 118.93(18) . . ? 
C21B N3B H3B1 120.5 . . ? 
C20B N3B H3B1 120.5 . . ? 
C4A O1A C8A 104.85(17) . . ? 
C5A O2A C8A 104.92(17) . . ? 
C15A O4A C18A 106.07(16) . . ? 
C22A O7A C23A 119.91(16) . . ? 
C4B O1B C8B 103.75(18) . . ? 
C5B O2B C8B 103.47(17) . . ? 
C17B O4B C14B 106.95(17) . . ? 
C21B O7B C22B 119.57(16) . . ? 
  
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 
N1A C1A C2A C7A 66.0(2) . . . . ? 
C9A C1A C2A C7A -170.35(19) . . . . ? 
N1A C1A C2A C3A -111.5(2) . . . . ? 
C9A C1A C2A C3A 12.1(3) . . . . ? 
C7A C2A C3A C4A 0.3(3) . . . . ? 
C1A C2A C3A C4A 177.82(19) . . . . ? 
C2A C3A C4A C5A 0.6(3) . . . . ? 
C2A C3A C4A O1A 179.7(2) . . . . ? 
C3A C4A C5A C6A -1.1(4) . . . . ? 
O1A C4A C5A C6A 179.7(2) . . . . ? 
C3A C4A C5A O2A 178.0(2) . . . . ? 
O1A C4A C5A O2A -1.3(3) . . . . ? 
C4A C5A C6A C7A 0.5(4) . . . . ? 
O2A C5A C6A C7A -178.3(2) . . . . ? 
C3A C2A C7A C6A -0.8(3) . . . . ? 
C1A C2A C7A C6A -178.4(2) . . . . ? 
C5A C6A C7A C2A 0.4(4) . . . . ? 
N1A C1A C9A O3A 28.2(3) . . . . ? 
C2A C1A C9A O3A -95.6(2) . . . . ? 
N1A C1A C9A N2A -153.55(17) . . . . ? 
C2A C1A C9A N2A 82.6(2) . . . . ? 
N1A C14A C15A C16A -129.4(2) . . . . ? 
N1A C14A C15A O4A 53.1(3) . . . . ? 
O4A C15A C16A C17A -0.4(2) . . . . ? 
C14A C15A C16A C17A -178.0(2) . . . . ? 
C15A C16A C17A C18A 0.1(3) . . . . ? 
C16A C17A C18A O4A 0.3(2) . . . . ? 
C16A C17A C18A C19A -178.3(3) . . . . ? 
O5A C20A C21A N3A -9.0(3) . . . . ? 
N1A C20A C21A N3A 173.06(17) . . . . ? 
N1B C1B C2B C7B 83.1(2) . . . . ? 
C9B C1B C2B C7B -153.63(19) . . . . ? 
N1B C1B C2B C3B -94.1(2) . . . . ? 
C9B C1B C2B C3B 29.2(3) . . . . ? 
C7B C2B C3B C4B -1.8(3) . . . . ? 
C1B C2B C3B C4B 175.38(19) . . . . ? 
C2B C3B C4B O1B 179.9(2) . . . . ? 
C2B C3B C4B C5B 0.7(3) . . . . ? 
C3B C4B C5B C6B 0.7(4) . . . . ? 
O1B C4B C5B C6B -178.7(2) . . . . ? 
C3B C4B C5B O2B 179.2(2) . . . . ? 
O1B C4B C5B O2B -0.1(3) . . . . ? 
O2B C5B C6B C7B -179.2(2) . . . . ? 
C4B C5B C6B C7B -0.8(3) . . . . ? 
C3B C2B C7B C6B 1.6(3) . . . . ? 
C1B C2B C7B C6B -175.6(2) . . . . ? 
C5B C6B C7B C2B -0.3(3) . . . . ? 
N1B C1B C9B O3B 40.8(3) . . . . ? 
C2B C1B C9B O3B -84.1(2) . . . . ? 
N1B C1B C9B N2B -140.33(17) . . . . ? 
C2B C1B C9B N2B 94.7(2) . . . . ? 
N1B C47 C14B C15B -115.1(3) . . . . ? 
N1B C47 C14B O4B 64.7(2) . . . . ? 
O4B C14B C15B C16B -0.7(2) . . . . ? 
C47 C14B C15B C16B 179.1(2) . . . . ? 
C14B C15B C16B C17B 0.4(3) . . . . ? 
C15B C16B C17B O4B 0.1(3) . . . . ? 
C15B C16B C17B C18B 178.4(3) . . . . ? 
O5B C19B C20B N3B 5.3(3) . . . . ? 
N1B C19B C20B N3B -174.28(17) . . . . ? 
O5A C20A N1A C1A 6.1(3) . . . . ? 
C21A C20A N1A C1A -176.04(17) . . . . ? 
O5A C20A N1A C14A 170.77(18) . . . . ? 
C21A C20A N1A C14A -11.4(3) . . . . ? 
C9A C1A N1A C20A 93.1(2) . . . . ? 
C2A C1A N1A C20A -141.41(18) . . . . ? 
C9A C1A N1A C14A -72.5(2) . . . . ? 
C2A C1A N1A C14A 52.9(2) . . . . ? 
C15A C14A N1A C20A 63.9(3) . . . . ? 
C15A C14A N1A C1A -131.61(19) . . . . ? 
O3A C9A N2A C10A -0.5(3) . . . . ? 
C1A C9A N2A C10A -178.63(17) . . . . ? 
C13A C10A N2A C9A -68.1(3) . . . . ? 
C11A C10A N2A C9A 54.8(3) . . . . ? 
C12A C10A N2A C9A 173.05(19) . . . . ? 
O6A C22A N3A C21A 4.0(3) . . . . ? 
O7A C22A N3A C21A -177.46(17) . . . . ? 
C20A C21A N3A C22A -155.50(19) . . . . ? 
O5B C19B N1B C47 172.70(19) . . . . ? 
C20B C19B N1B C47 -7.7(3) . . . . ? 
O5B C19B N1B C1B 2.6(3) . . . . ? 
C20B C19B N1B C1B -177.78(17) . . . . ? 
C14B C47 N1B C19B 80.4(2) . . . . ? 
C14B C47 N1B C1B -109.7(2) . . . . ? 
C2B C1B N1B C19B -140.14(18) . . . . ? 
C9B C1B N1B C19B 94.5(2) . . . . ? 
C2B C1B N1B C47 49.4(2) . . . . ? 
C9B C1B N1B C47 -76.0(2) . . . . ? 
O3B C9B N2B C10B 4.6(3) . . . . ? 
C1B C9B N2B C10B -174.24(17) . . . . ? 
C12B C10B N2B C9B -174.19(19) . . . . ? 
C13B C10B N2B C9B 66.5(3) . . . . ? 
C11B C10B N2B C9B -56.0(3) . . . . ? 
O6B C21B N3B C20B -6.4(3) . . . . ? 
O7B C21B N3B C20B 172.56(17) . . . . ? 
C19B C20B N3B C21B -154.08(18) . . . . ? 
C5A C4A O1A C8A -10.6(2) . . . . ? 
C3A C4A O1A C8A 170.2(2) . . . . ? 
O2A C8A O1A C4A 18.2(2) . . . . ? 
C4A C5A O2A C8A 12.7(2) . . . . ? 
C6A C5A O2A C8A -168.4(2) . . . . ? 
O1A C8A O2A C5A -18.9(2) . . . . ? 
C16A C15A O4A C18A 0.6(2) . . . . ? 
C14A C15A O4A C18A 178.57(18) . . . . ? 
C17A C18A O4A C15A -0.5(2) . . . . ? 
C19A C18A O4A C15A 178.3(2) . . . . ? 
O6A C22A O7A C23A -7.4(3) . . . . ? 
N3A C22A O7A C23A 174.03(18) . . . . ? 
C24A C23A O7A C22A 64.4(3) . . . . ? 
C26A C23A O7A C22A -60.5(3) . . . . ? 
C25A C23A O7A C22A -178.57(19) . . . . ? 
C3B C4B O1B C8B 167.6(2) . . . . ? 
C5B C4B O1B C8B -13.1(2) . . . . ? 
O2B C8B O1B C4B 21.4(2) . . . . ? 
C6B C5B O2B C8B -168.3(2) . . . . ? 
C4B C5B O2B C8B 13.2(2) . . . . ? 
O1B C8B O2B C5B -21.4(2) . . . . ? 
C16B C17B O4B C14B -0.5(2) . . . . ? 
C18B C17B O4B C14B -179.2(2) . . . . ? 
C15B C14B O4B C17B 0.8(2) . . . . ? 
C47 C14B O4B C17B -179.06(18) . . . . ? 
O6B C21B O7B C22B -7.4(3) . . . . ? 
N3B C21B O7B C22B 173.65(17) . . . . ? 
C23B C22B O7B C21B 179.06(19) . . . . ? 
C25B C22B O7B C21B -64.2(2) . . . . ? 
C24B C22B O7B C21B 61.8(2) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.221 
_refine_diff_density_min   -0.322 
_refine_diff_density_rms    0.057 
