# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

 
data_zym-1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C55 H56 N2 O3' 
_chemical_formula_weight          793.02 
 
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            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.881(8) 
_cell_length_b                    14.131(7) 
_cell_length_c                    16.395(9) 
_cell_angle_alpha                 69.740(17) 
_cell_angle_beta                  77.21(2) 
_cell_angle_gamma                 71.67(2) 
_cell_volume                      2227(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.183 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              848 
_exptl_absorpt_coefficient_mu     0.072 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9768 
_exptl_absorpt_correction_T_max   0.9871 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       295(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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19109 
_diffrn_reflns_av_R_equivalents   0.1007 
_diffrn_reflns_av_sigmaI/netI     0.1725 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.05 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              9096 
_reflns_number_gt                 2734 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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)+(0.1934P)²+0.0996P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          9096 
_refine_ls_number_parameters      543 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.3491 
_refine_ls_R_factor_gt            0.1624 
_refine_ls_wR_factor_ref          0.4566 
_refine_ls_wR_factor_gt           0.3530 
_refine_ls_goodness_of_fit_ref    1.071 
_refine_ls_restrained_S_all       1.080 
_refine_ls_shift/su_max           2.008 
_refine_ls_shift/su_mean          0.012 
 
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 0.3880(10) 0.3755(7) 0.7985(5) 0.078(2) Uani 1 1 d . . . 
C2 C 0.2516(12) 0.3980(8) 0.8164(6) 0.100(3) Uani 1 1 d . . . 
H2 H 0.2007 0.4642 0.7906 0.120 Uiso 1 1 calc R . . 
C3 C 0.1930(10) 0.3207(11) 0.8728(8) 0.114(3) Uani 1 1 d . . . 
H3 H 0.1026 0.3346 0.8842 0.136 Uiso 1 1 calc R . . 
C4 C 0.2679(13) 0.2255(9) 0.9112(6) 0.100(3) Uani 1 1 d . . . 
H4 H 0.2289 0.1745 0.9506 0.120 Uiso 1 1 calc R . . 
C5 C 0.3989(11) 0.2038(8) 0.8926(6) 0.097(3) Uani 1 1 d . . . 
H5 H 0.4496 0.1376 0.9187 0.116 Uiso 1 1 calc R . . 
C6 C 0.4585(10) 0.2787(8) 0.8353(6) 0.087(2) Uani 1 1 d . . . 
H6 H 0.5488 0.2619 0.8220 0.105 Uiso 1 1 calc R . . 
C7 C 0.4482(11) 0.4637(7) 0.7389(6) 0.106(3) Uani 1 1 d . . . 
H7A H 0.4026 0.4987 0.6875 0.128 Uiso 1 1 calc R . . 
H7B H 0.4352 0.5143 0.7696 0.128 Uiso 1 1 calc R . . 
C8 C 0.6792(10) 0.4346(7) 0.7583(5) 0.098(3) Uani 1 1 d . . . 
H8A H 0.7508 0.3720 0.7635 0.117 Uiso 1 1 calc R . . 
H8B H 0.6371 0.4342 0.8171 0.117 Uiso 1 1 calc R . . 
C9 C 0.7342(14) 0.5268(9) 0.7197(6) 0.101(3) Uani 1 1 d . . . 
C10 C 0.8599(13) 0.5189(9) 0.7264(7) 0.116(3) Uani 1 1 d . . . 
H10 H 0.9098 0.4543 0.7564 0.139 Uiso 1 1 calc R . . 
C11 C 0.9182(15) 0.6012(12) 0.6914(9) 0.147(5) Uani 1 1 d . . . 
H11 H 1.0065 0.5918 0.6921 0.176 Uiso 1 1 calc R . . 
C12 C 0.840(2) 0.6944(13) 0.6567(10) 0.152(5) Uani 1 1 d . . . 
H12 H 0.8750 0.7519 0.6384 0.182 Uiso 1 1 calc R . . 
C13 C 0.7110(18) 0.7120(9) 0.6458(9) 0.155(5) Uani 1 1 d . . . 
H13 H 0.6613 0.7779 0.6180 0.186 Uiso 1 1 calc R . . 
C14 C 0.6593(13) 0.6229(10) 0.6799(8) 0.128(4) Uani 1 1 d . . . 
H14 H 0.5730 0.6304 0.6749 0.153 Uiso 1 1 calc R . . 
C15 C 0.6301(10) 0.3916(6) 0.6379(5) 0.078(2) Uani 1 1 d . . . 
C16 C 0.7608(9) 0.3625(6) 0.6067(5) 0.079(2) Uani 1 1 d . . . 
H16 H 0.8229 0.3681 0.6345 0.094 Uiso 1 1 calc R . . 
C17 C 0.8001(9) 0.3260(6) 0.5360(5) 0.081(2) Uani 1 1 d . . . 
H17 H 0.8889 0.3055 0.5174 0.097 Uiso 1 1 calc R . . 
C18 C 0.7117(10) 0.3182(6) 0.4908(5) 0.079(2) Uani 1 1 d . . . 
C19 C 0.5816(12) 0.3460(7) 0.5227(6) 0.099(3) Uani 1 1 d . . . 
H19 H 0.5198 0.3411 0.4943 0.119 Uiso 1 1 calc R . . 
C20 C 0.5407(10) 0.3806(7) 0.5949(6) 0.096(3) Uani 1 1 d . . . 
H20 H 0.4522 0.3969 0.6156 0.115 Uiso 1 1 calc R . . 
C21 C 0.7539(9) 0.2812(6) 0.4156(5) 0.083(3) Uani 1 1 d . . . 
C22 C 0.7801(9) 0.2551(6) 0.3512(5) 0.082(2) Uani 1 1 d . . . 
C23 C 0.8069(9) 0.2239(5) 0.2732(5) 0.073(2) Uani 1 1 d . . . 
C24 C 0.9187(9) 0.2333(6) 0.2148(5) 0.084(2) Uani 1 1 d . . . 
H24 H 0.9782 0.2605 0.2266 0.101 Uiso 1 1 calc R . . 
C25 C 0.9443(8) 0.2041(6) 0.1409(5) 0.077(2) Uani 1 1 d . . . 
H25 H 1.0217 0.2084 0.1036 0.092 Uiso 1 1 calc R . . 
C26 C 0.8523(8) 0.1677(5) 0.1218(5) 0.0640(19) Uani 1 1 d . . . 
C27 C 0.7401(8) 0.1573(5) 0.1797(5) 0.0605(19) Uani 1 1 d . . . 
C28 C 0.7153(8) 0.1863(5) 0.2546(4) 0.069(2) Uani 1 1 d . . . 
H28 H 0.6387 0.1809 0.2925 0.083 Uiso 1 1 calc R . . 
C29 C 0.8489(7) 0.1368(5) 0.0462(5) 0.0616(19) Uani 1 1 d . . . 
C30 C 0.9303(8) 0.1403(6) -0.0317(5) 0.076(2) Uani 1 1 d . . . 
H30 H 1.0053 0.1629 -0.0411 0.091 Uiso 1 1 calc R . . 
C31 C 0.9023(8) 0.1111(6) -0.0949(5) 0.074(2) Uani 1 1 d . . . 
H31 H 0.9566 0.1158 -0.1478 0.088 Uiso 1 1 calc R . . 
C32 C 0.7924(8) 0.0742(5) -0.0803(4) 0.0624(19) Uani 1 1 d . . . 
C33 C 0.7106(7) 0.0688(5) -0.0008(4) 0.0602(18) Uani 1 1 d . . . 
H33 H 0.6386 0.0422 0.0102 0.072 Uiso 1 1 calc R . . 
C34 C 0.7362(7) 0.1027(5) 0.0610(4) 0.0591(18) Uani 1 1 d . . . 
C35 C 0.7593(8) 0.0413(6) -0.1484(5) 0.071(2) Uani 1 1 d . . . 
C36 C 0.8325(9) 0.0711(7) -0.2388(5) 0.088(2) Uani 1 1 d . . . 
H36A H 0.8248 0.1455 -0.2565 0.105 Uiso 1 1 calc R . . 
H36B H 0.9241 0.0355 -0.2354 0.105 Uiso 1 1 calc R . . 
C37 C 0.7901(10) 0.0477(6) -0.3093(5) 0.075(2) Uani 1 1 d . . . 
C38 C 0.8828(11) -0.0068(7) -0.3625(7) 0.112(3) Uani 1 1 d . . . 
H38 H 0.9686 -0.0349 -0.3502 0.134 Uiso 1 1 calc R . . 
C39 C 0.8468(18) -0.0190(8) -0.4337(6) 0.135(5) Uani 1 1 d . . . 
H39 H 0.9068 -0.0546 -0.4701 0.162 Uiso 1 1 calc R . . 
C40 C 0.719(2) 0.0239(11) -0.4478(8) 0.131(6) Uani 1 1 d . . . 
C41 C 0.6298(14) 0.0760(11) -0.3975(7) 0.130(4) Uani 1 1 d . . . 
H41 H 0.5442 0.1043 -0.4101 0.156 Uiso 1 1 calc R . . 
C42 C 0.6653(10) 0.0871(7) -0.3283(5) 0.093(3) Uani 1 1 d . . . 
H42 H 0.6028 0.1226 -0.2928 0.111 Uiso 1 1 calc R . . 
C43 C 0.6577(7) 0.1113(5) 0.1478(4) 0.0591(18) Uani 1 1 d D . . 
C44 C 0.6404(7) 0.0066(5) 0.2130(4) 0.066(2) Uani 1 1 d D . . 
H44A H 0.5920 0.0190 0.2673 0.079 Uiso 1 1 calc R . . 
H44B H 0.5883 -0.0199 0.1895 0.079 Uiso 1 1 calc R . . 
C45 C 0.7644(8) -0.0749(5) 0.2332(5) 0.073(2) Uani 1 1 d D . . 
H45A H 0.8193 -0.0470 0.2531 0.088 Uiso 1 1 calc R . . 
H45B H 0.8101 -0.0912 0.1798 0.088 Uiso 1 1 calc R . . 
C46 C 0.7446(9) -0.1745(6) 0.3022(5) 0.084(2) Uani 1 1 d D . . 
H46A H 0.6948 -0.1571 0.3543 0.101 Uiso 1 1 calc R . . 
H46B H 0.6926 -0.2034 0.2808 0.101 Uiso 1 1 calc R . . 
C47 C 0.8669(10) -0.2573(7) 0.3277(7) 0.116(3) Uani 1 1 d D . . 
H47A H 0.9189 -0.2309 0.3514 0.139 Uiso 1 1 calc R . . 
H47B H 0.9181 -0.2762 0.2766 0.139 Uiso 1 1 calc R . . 
C48 C 0.8299(15) -0.3569(9) 0.3992(10) 0.196(7) Uani 1 1 d D . . 
H48A H 0.7442 -0.3323 0.4290 0.235 Uiso 1 1 calc R . . 
H48B H 0.8199 -0.4001 0.3674 0.235 Uiso 1 1 calc R . . 
C49 C 0.901(3) -0.417(2) 0.4583(15) 0.513(14) Uani 1 1 d D . . 
H49A H 0.9882 -0.4411 0.4316 0.769 Uiso 1 1 calc R . . 
H49B H 0.8663 -0.4758 0.4912 0.769 Uiso 1 1 calc R . . 
H49C H 0.9029 -0.3796 0.4968 0.769 Uiso 1 1 calc R . . 
C50 C 0.5181(9) 0.1855(7) 0.1336(6) 0.087(2) Uani 1 1 d . . . 
H50A H 0.4725 0.1542 0.1097 0.104 Uiso 1 1 calc R . . 
H50B H 0.4707 0.1900 0.1902 0.104 Uiso 1 1 calc R . . 
C51 C 0.5145(12) 0.2919(9) 0.0754(8) 0.136(4) Uani 1 1 d . . . 
H51A H 0.5594 0.2892 0.0178 0.163 Uiso 1 1 calc R . . 
H51B H 0.5588 0.3249 0.0986 0.163 Uiso 1 1 calc R . . 
C52 C 0.3597(16) 0.3618(11) 0.0673(10) 0.191(7) Uani 1 1 d . . . 
H52A H 0.3131 0.3269 0.0477 0.230 Uiso 1 1 calc R . . 
H52B H 0.3161 0.3698 0.1238 0.230 Uiso 1 1 calc R . . 
C53 C 0.362(2) 0.4602(16) 0.0061(17) 0.321(16) Uani 1 1 d . . . 
H53A H 0.3967 0.4510 -0.0513 0.385 Uiso 1 1 calc R . . 
H53B H 0.4205 0.4886 0.0219 0.385 Uiso 1 1 calc R . . 
C54 C 0.211(3) 0.5498(14) -0.001(2) 0.36(2) Uani 1 1 d . . . 
H54A H 0.2016 0.6008 0.0288 0.436 Uiso 1 1 calc R . . 
H54B H 0.1948 0.5857 -0.0612 0.436 Uiso 1 1 calc R . . 
C55 C 0.138(2) 0.493(3) 0.037(2) 0.43(2) Uani 1 1 d . . . 
H55A H 0.1864 0.4274 0.0716 0.638 Uiso 1 1 calc R . . 
H55B H 0.1005 0.4814 -0.0054 0.638 Uiso 1 1 calc R . . 
H55C H 0.0694 0.5257 0.0744 0.638 Uiso 1 1 calc R . . 
N1 N 0.5865(9) 0.4292(6) 0.7105(4) 0.098(2) Uani 1 1 d . . . 
N2 N 0.692(3) 0.012(2) -0.5284(10) 0.220(11) Uani 1 1 d . . . 
O1 O 0.6759(7) -0.0047(4) -0.1301(3) 0.0977(19) Uani 1 1 d . . . 
O2 O 0.5732(19) 0.0730(16) -0.5461(9) 0.255(11) Uani 1 1 d . . . 
O3 O 0.757(3) -0.0394(13) -0.5653(9) 0.328(16) 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 
C1 C6 1.340(11) . ? 
C1 C2 1.401(12) . ? 
C1 C7 1.525(12) . ? 
C2 C3 1.390(13) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.350(13) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.348(12) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.377(12) . ? 
C5 H5 0.9300 . ? 
C6 H6 0.9300 . ? 
C7 N1 1.451(11) . ? 
C7 H7A 0.9700 . ? 
C7 H7B 0.9700 . ? 
C8 N1 1.440(10) . ? 
C8 C9 1.486(12) . ? 
C8 H8A 0.9700 . ? 
C8 H8B 0.9700 . ? 
C9 C14 1.364(14) . ? 
C9 C10 1.363(14) . ? 
C10 C11 1.387(15) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.329(17) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.391(17) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.426(15) . ? 
C13 H13 0.9300 . ? 
C14 H14 0.9300 . ? 
C15 C16 1.382(11) . ? 
C15 C20 1.393(11) . ? 
C15 N1 1.399(10) . ? 
C16 C17 1.360(10) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.388(10) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.377(12) . ? 
C18 C21 1.432(11) . ? 
C19 C20 1.367(11) . ? 
C19 H19 0.9300 . ? 
C20 H20 0.9300 . ? 
C21 C22 1.184(10) . ? 
C22 C23 1.435(10) . ? 
C23 C24 1.383(11) . ? 
C23 C28 1.395(10) . ? 
C24 C25 1.357(10) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.393(9) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.384(9) . ? 
C26 C29 1.461(9) . ? 
C27 C28 1.371(9) . ? 
C27 C43 1.521(9) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.378(10) . ? 
C29 C34 1.397(9) . ? 
C30 C31 1.360(9) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.392(9) . ? 
C31 H31 0.9300 . ? 
C32 C33 1.399(9) . ? 
C32 C35 1.495(9) . ? 
C33 C34 1.370(9) . ? 
C33 H33 0.9300 . ? 
C34 C43 1.511(9) . ? 
C35 O1 1.206(8) . ? 
C35 C36 1.504(10) . ? 
C36 C37 1.502(10) . ? 
C36 H36A 0.9700 . ? 
C36 H36B 0.9700 . ? 
C37 C42 1.358(11) . ? 
C37 C38 1.400(12) . ? 
C38 C39 1.390(14) . ? 
C38 H38 0.9300 . ? 
C39 C40 1.371(17) . ? 
C39 H39 0.9300 . ? 
C40 C41 1.331(17) . ? 
C40 N2 1.488(19) . ? 
C41 C42 1.348(13) . ? 
C41 H41 0.9300 . ? 
C42 H42 0.9300 . ? 
C43 C44 1.535(8) . ? 
C43 C50 1.564(10) . ? 
C44 C45 1.487(9) . ? 
C44 H44A 0.9700 . ? 
C44 H44B 0.9700 . ? 
C45 C46 1.514(9) . ? 
C45 H45A 0.9700 . ? 
C45 H45B 0.9700 . ? 
C46 C47 1.497(10) . ? 
C46 H46A 0.9700 . ? 
C46 H46B 0.9700 . ? 
C47 C48 1.588(13) . ? 
C47 H47A 0.9700 . ? 
C47 H47B 0.9700 . ? 
C48 C49 1.269(17) . ? 
C48 H48A 0.9700 . ? 
C48 H48B 0.9700 . ? 
C49 H49A 0.9623 . ? 
C49 H49B 0.9623 . ? 
C49 H49C 0.9622 . ? 
C50 C51 1.469(13) . ? 
C50 H50A 0.9700 . ? 
C50 H50B 0.9700 . ? 
C51 C52 1.671(17) . ? 
C51 H51A 0.9700 . ? 
C51 H51B 0.9700 . ? 
C52 C53 1.41(2) . ? 
C52 H52A 0.9700 . ? 
C52 H52B 0.9700 . ? 
C53 C54 1.73(3) . ? 
C53 H53A 0.9700 . ? 
C53 H53B 0.9700 . ? 
C54 C55 1.22(3) . ? 
C54 H54A 0.9700 . ? 
C54 H54B 0.9700 . ? 
C55 H55A 0.9764 . ? 
C55 H55B 0.9764 . ? 
C55 H55C 0.9762 . ? 
N2 O3 1.08(4) . ? 
N2 O2 1.34(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 
C6 C1 C2 118.7(8) . . ? 
C6 C1 C7 123.6(9) . . ? 
C2 C1 C7 117.7(9) . . ? 
C3 C2 C1 119.6(9) . . ? 
C3 C2 H2 120.2 . . ? 
C1 C2 H2 120.2 . . ? 
C4 C3 C2 119.7(10) . . ? 
C4 C3 H3 120.1 . . ? 
C2 C3 H3 120.1 . . ? 
C5 C4 C3 120.4(10) . . ? 
C5 C4 H4 119.8 . . ? 
C3 C4 H4 119.8 . . ? 
C4 C5 C6 120.6(10) . . ? 
C4 C5 H5 119.7 . . ? 
C6 C5 H5 119.7 . . ? 
C1 C6 C5 120.9(9) . . ? 
C1 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
N1 C7 C1 113.8(8) . . ? 
N1 C7 H7A 108.8 . . ? 
C1 C7 H7A 108.8 . . ? 
N1 C7 H7B 108.8 . . ? 
C1 C7 H7B 108.8 . . ? 
H7A C7 H7B 107.7 . . ? 
N1 C8 C9 115.9(8) . . ? 
N1 C8 H8A 108.3 . . ? 
C9 C8 H8A 108.3 . . ? 
N1 C8 H8B 108.3 . . ? 
C9 C8 H8B 108.3 . . ? 
H8A C8 H8B 107.4 . . ? 
C14 C9 C10 117.7(10) . . ? 
C14 C9 C8 121.3(12) . . ? 
C10 C9 C8 120.9(12) . . ? 
C9 C10 C11 124.1(12) . . ? 
C9 C10 H10 117.9 . . ? 
C11 C10 H10 117.9 . . ? 
C12 C11 C10 116.1(13) . . ? 
C12 C11 H11 121.9 . . ? 
C10 C11 H11 121.9 . . ? 
C11 C12 C13 124.7(13) . . ? 
C11 C12 H12 117.7 . . ? 
C13 C12 H12 117.7 . . ? 
C12 C13 C14 115.8(13) . . ? 
C12 C13 H13 122.1 . . ? 
C14 C13 H13 122.1 . . ? 
C9 C14 C13 121.2(12) . . ? 
C9 C14 H14 119.4 . . ? 
C13 C14 H14 119.4 . . ? 
C16 C15 C20 117.5(7) . . ? 
C16 C15 N1 122.4(8) . . ? 
C20 C15 N1 120.1(9) . . ? 
C17 C16 C15 121.0(8) . . ? 
C17 C16 H16 119.5 . . ? 
C15 C16 H16 119.5 . . ? 
C16 C17 C18 122.0(8) . . ? 
C16 C17 H17 119.0 . . ? 
C18 C17 H17 119.0 . . ? 
C19 C18 C17 116.8(7) . . ? 
C19 C18 C21 121.6(8) . . ? 
C17 C18 C21 121.6(9) . . ? 
C20 C19 C18 122.0(9) . . ? 
C20 C19 H19 119.0 . . ? 
C18 C19 H19 119.0 . . ? 
C19 C20 C15 120.7(9) . . ? 
C19 C20 H20 119.6 . . ? 
C15 C20 H20 119.7 . . ? 
C22 C21 C18 175.0(10) . . ? 
C21 C22 C23 178.0(10) . . ? 
C24 C23 C28 119.4(6) . . ? 
C24 C23 C22 121.7(7) . . ? 
C28 C23 C22 118.8(8) . . ? 
C25 C24 C23 121.9(7) . . ? 
C25 C24 H24 119.0 . . ? 
C23 C24 H24 119.0 . . ? 
C24 C25 C26 118.7(8) . . ? 
C24 C25 H25 120.6 . . ? 
C26 C25 H25 120.6 . . ? 
C27 C26 C25 120.0(6) . . ? 
C27 C26 C29 108.8(6) . . ? 
C25 C26 C29 131.1(7) . . ? 
C28 C27 C26 120.9(6) . . ? 
C28 C27 C43 128.3(7) . . ? 
C26 C27 C43 110.8(6) . . ? 
C27 C28 C23 119.0(7) . . ? 
C27 C28 H28 120.5 . . ? 
C23 C28 H28 120.5 . . ? 
C30 C29 C34 120.0(6) . . ? 
C30 C29 C26 131.9(7) . . ? 
C34 C29 C26 108.0(6) . . ? 
C31 C30 C29 120.8(7) . . ? 
C31 C30 H30 119.6 . . ? 
C29 C30 H30 119.6 . . ? 
C30 C31 C32 120.0(7) . . ? 
C30 C31 H31 120.0 . . ? 
C32 C31 H31 120.0 . . ? 
C31 C32 C33 119.4(6) . . ? 
C31 C32 C35 121.2(7) . . ? 
C33 C32 C35 119.4(7) . . ? 
C34 C33 C32 120.3(7) . . ? 
C34 C33 H33 119.9 . . ? 
C32 C33 H33 119.9 . . ? 
C33 C34 C29 119.4(7) . . ? 
C33 C34 C43 129.5(6) . . ? 
C29 C34 C43 111.1(6) . . ? 
O1 C35 C32 120.1(7) . . ? 
O1 C35 C36 123.4(7) . . ? 
C32 C35 C36 116.5(7) . . ? 
C37 C36 C35 116.6(7) . . ? 
C37 C36 H36A 108.2 . . ? 
C35 C36 H36A 108.2 . . ? 
C37 C36 H36B 108.1 . . ? 
C35 C36 H36B 108.1 . . ? 
H36A C36 H36B 107.3 . . ? 
C42 C37 C38 118.7(8) . . ? 
C42 C37 C36 121.2(8) . . ? 
C38 C37 C36 119.8(9) . . ? 
C39 C38 C37 120.1(11) . . ? 
C39 C38 H38 120.0 . . ? 
C37 C38 H38 120.0 . . ? 
C40 C39 C38 116.8(11) . . ? 
C40 C39 H39 121.6 . . ? 
C38 C39 H39 121.6 . . ? 
C41 C40 C39 123.5(11) . . ? 
C41 C40 N2 124(2) . . ? 
C39 C40 N2 112.4(19) . . ? 
C40 C41 C42 119.4(13) . . ? 
C40 C41 H41 120.3 . . ? 
C42 C41 H41 120.3 . . ? 
C41 C42 C37 121.5(10) . . ? 
C41 C42 H42 119.3 . . ? 
C37 C42 H42 119.3 . . ? 
C34 C43 C27 101.1(6) . . ? 
C34 C43 C44 114.1(5) . . ? 
C27 C43 C44 111.7(6) . . ? 
C34 C43 C50 110.5(6) . . ? 
C27 C43 C50 112.3(6) . . ? 
C44 C43 C50 107.2(6) . . ? 
C45 C44 C43 114.7(6) . . ? 
C45 C44 H44A 108.6 . . ? 
C43 C44 H44A 108.6 . . ? 
C45 C44 H44B 108.6 . . ? 
C43 C44 H44B 108.6 . . ? 
H44A C44 H44B 107.6 . . ? 
C44 C45 C46 113.4(6) . . ? 
C44 C45 H45A 108.9 . . ? 
C46 C45 H45A 108.9 . . ? 
C44 C45 H45B 108.9 . . ? 
C46 C45 H45B 108.9 . . ? 
H45A C45 H45B 107.7 . . ? 
C47 C46 C45 115.5(7) . . ? 
C47 C46 H46A 108.4 . . ? 
C45 C46 H46A 108.4 . . ? 
C47 C46 H46B 108.4 . . ? 
C45 C46 H46B 108.4 . . ? 
H46A C46 H46B 107.5 . . ? 
C46 C47 C48 109.4(9) . . ? 
C46 C47 H47A 109.8 . . ? 
C48 C47 H47A 109.8 . . ? 
C46 C47 H47B 109.8 . . ? 
C48 C47 H47B 109.8 . . ? 
H47A C47 H47B 108.2 . . ? 
C49 C48 C47 122.4(17) . . ? 
C49 C48 H48A 106.8 . . ? 
C47 C48 H48A 106.7 . . ? 
C49 C48 H48B 106.6 . . ? 
C47 C48 H48B 106.7 . . ? 
H48A C48 H48B 106.6 . . ? 
C48 C49 H49A 109.9 . . ? 
C48 C49 H49B 109.8 . . ? 
H49A C49 H49B 109.2 . . ? 
C48 C49 H49C 109.6 . . ? 
H49A C49 H49C 109.2 . . ? 
H49B C49 H49C 109.2 . . ? 
C51 C50 C43 115.3(8) . . ? 
C51 C50 H50A 108.5 . . ? 
C43 C50 H50A 108.4 . . ? 
C51 C50 H50B 108.4 . . ? 
C43 C50 H50B 108.4 . . ? 
H50A C50 H50B 107.5 . . ? 
C50 C51 C52 109.8(10) . . ? 
C50 C51 H51A 109.7 . . ? 
C52 C51 H51A 109.7 . . ? 
C50 C51 H51B 109.7 . . ? 
C52 C51 H51B 109.7 . . ? 
H51A C51 H51B 108.2 . . ? 
C53 C52 C51 107.4(16) . . ? 
C53 C52 H52A 110.2 . . ? 
C51 C52 H52A 110.2 . . ? 
C53 C52 H52B 110.2 . . ? 
C51 C52 H52B 110.3 . . ? 
H52A C52 H52B 108.5 . . ? 
C52 C53 C54 114(2) . . ? 
C52 C53 H53A 108.7 . . ? 
C54 C53 H53A 108.7 . . ? 
C52 C53 H53B 108.7 . . ? 
C54 C53 H53B 108.7 . . ? 
H53A C53 H53B 107.6 . . ? 
C55 C54 C53 101(2) . . ? 
C55 C54 H54A 111.5 . . ? 
C53 C54 H54A 111.5 . . ? 
C55 C54 H54B 111.6 . . ? 
C53 C54 H54B 111.5 . . ? 
H54A C54 H54B 109.3 . . ? 
C54 C55 H55A 111.6 . . ? 
C54 C55 H55B 111.6 . . ? 
H55A C55 H55B 107.3 . . ? 
C54 C55 H55C 111.5 . . ? 
H55A C55 H55C 107.3 . . ? 
H55B C55 H55C 107.3 . . ? 
C15 N1 C8 120.2(8) . . ? 
C15 N1 C7 120.9(8) . . ? 
C8 N1 C7 118.9(7) . . ? 
O3 N2 O2 126(2) . . ? 
O3 N2 C40 126(3) . . ? 
O2 N2 C40 108(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.889 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.889 
_refine_diff_density_max    0.483 
_refine_diff_density_min   -0.343 
_refine_diff_density_rms    0.060 
