# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2808lm
_database_code_depnum_ccdc_archive 'CCDC 2215784'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 8O-AzCN-PhO8'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H43 N O2'
_chemical_formula_sum            'C33 H43 N O2'
_chemical_formula_weight         485.68

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                   11.2228(11)
_cell_length_b                   12.1634(6)
_cell_length_c                   12.4879(6)
_cell_angle_alpha                117.700(2)
_cell_angle_beta                 110.189(3)
_cell_angle_gamma                92.934(3)
_cell_volume                     1369.89(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5160
_cell_measurement_theta_min      1.955
_cell_measurement_theta_max      28.467

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.567
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34547
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6849
_reflns_number_gt                5160
_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       'Bruker APEXII Softare Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Softare Suite, 2008'
_computing_data_reduction        'Bruker APEXII Softare Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0439P)²+0.5790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         6849
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_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 0.38502(9) 0.97925(8) 1.06694(8) 0.0232(2) Uani 1 1 d . . . . .
N1 N 0.46615(12) 0.32581(12) 0.79571(12) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.32271(12) 0.43694(12) 0.68985(13) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.08579(9) -0.10284(8) 0.09962(8) 0.0236(2) Uani 1 1 d . . . . .
C2 C 0.23149(12) 0.38867(12) 0.55664(13) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.18078(13) 0.48877(13) 0.55155(13) 0.0236(3) Uani 1 1 d . . . . .
H3 H 0.1175 0.4828 0.4740 0.028 Uiso 1 1 calc R U . . .
C4 C 0.23800(12) 0.60138(12) 0.67994(13) 0.0224(3) Uani 1 1 d . . . . .
C5 C 0.32839(12) 0.56860(12) 0.76880(12) 0.0208(3) Uani 1 1 d . . . . .
C6 C 0.40288(12) 0.64856(12) 0.90420(12) 0.0203(3) Uani 1 1 d . . . . .
H6 H 0.4558 0.6094 0.9464 0.024 Uiso 1 1 calc R U . . .
C7 C 0.41264(12) 0.77601(12) 0.98775(12) 0.0191(2) Uani 1 1 d . . . . .
H7 H 0.4699 0.8111 1.0787 0.023 Uiso 1 1 calc R U . . .
C8 C 0.34989(12) 0.86092(11) 0.95711(12) 0.0188(2) Uani 1 1 d . . . . .
C9 C 0.26042(12) 0.83473(12) 0.83247(12) 0.0214(3) Uani 1 1 d . . . . .
H9 H 0.2289 0.9049 0.8302 0.026 Uiso 1 1 calc R U . . .
C10 C 0.21217(13) 0.71986(12) 0.71242(13) 0.0227(3) Uani 1 1 d . . . . .
H10 H 0.1507 0.7229 0.6398 0.027 Uiso 1 1 calc R U . . .
C11 C 0.40116(12) 0.37271(12) 0.74560(12) 0.0196(3) Uani 1 1 d . . . . .
C12 C 0.19536(12) 0.25886(12) 0.44206(13) 0.0211(3) Uani 1 1 d . . . . .
C13 C 0.10849(12) 0.23108(12) 0.31301(13) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.0740 0.2971 0.3030 0.027 Uiso 1 1 calc R U . . .
C14 C 0.07384(12) 0.11049(12) 0.20286(12) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.0155 0.0939 0.1179 0.025 Uiso 1 1 calc R U . . .
C15 C 0.12396(11) 0.01259(11) 0.21532(12) 0.0185(2) Uani 1 1 d . . . . .
C16 C 0.20761(12) 0.03606(12) 0.33925(12) 0.0203(3) Uani 1 1 d . . . . .
H16 H 0.2410 -0.0310 0.3478 0.024 Uiso 1 1 calc R U . . .
C17 C 0.24272(13) 0.15733(12) 0.45098(12) 0.0218(3) Uani 1 1 d . . . . .
H17 H 0.3001 0.1721 0.5354 0.026 Uiso 1 1 calc R U . . .
C18 C 0.32724(12) 1.07851(11) 1.05558(12) 0.0204(3) Uani 1 1 d . . . . .
H18A H 0.2307 1.0513 1.0218 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3475 1.0949 0.9924 0.025 Uiso 1 1 calc R U . . .
C19 C 0.38268(12) 1.19882(11) 1.19113(12) 0.0202(3) Uani 1 1 d . . . . .
H19A H 0.4793 1.2248 1.2247 0.024 Uiso 1 1 calc R U . . .
H19B H 0.3623 1.1817 1.2539 0.024 Uiso 1 1 calc R U . . .
C20 C 0.32485(12) 1.30724(12) 1.18437(12) 0.0204(3) Uani 1 1 d . . . . .
H20A H 0.3452 1.3234 1.1211 0.024 Uiso 1 1 calc R U . . .
H20B H 0.2282 1.2801 1.1497 0.024 Uiso 1 1 calc R U . . .
C21 C 0.37714(12) 1.43145(12) 1.31887(12) 0.0204(3) Uani 1 1 d . . . . .
H21A H 0.4739 1.4577 1.3540 0.025 Uiso 1 1 calc R U . . .
H21B H 0.3558 1.4153 1.3817 0.025 Uiso 1 1 calc R U . . .
C22 C 0.32160(13) 1.54135(12) 1.31351(13) 0.0239(3) Uani 1 1 d . . . . .
H22A H 0.3325 1.5503 1.2424 0.029 Uiso 1 1 calc R U . . .
H22B H 0.2264 1.5201 1.2901 0.029 Uiso 1 1 calc R U . . .
C23 C 0.38756(13) 1.66882(12) 1.44441(13) 0.0238(3) Uani 1 1 d . . . . .
H23A H 0.4836 1.6859 1.4714 0.029 Uiso 1 1 calc R U . . .
H23B H 0.3704 1.6613 1.5137 0.029 Uiso 1 1 calc R U . . .
C24 C 0.34223(15) 1.78288(13) 1.43960(14) 0.0319(3) Uani 1 1 d . . . . .
H24A H 0.3549 1.7882 1.3674 0.038 Uiso 1 1 calc R U . . .
H24B H 0.2472 1.7689 1.4183 0.038 Uiso 1 1 calc R U . . .
C25 C 0.41595(15) 1.90934(13) 1.57002(15) 0.0346(3) Uani 1 1 d . . . . .
H25A H 0.4035 1.9048 1.6419 0.052 Uiso 1 1 calc R U . . .
H25B H 0.3821 1.9792 1.5623 0.052 Uiso 1 1 calc R U . . .
H25C H 0.5097 1.9255 1.5899 0.052 Uiso 1 1 calc R U . . .
C26 C 0.14150(12) -0.20341(12) 0.10824(12) 0.0206(3) Uani 1 1 d . . . . .
H26A H 0.1196 -0.2216 0.1697 0.025 Uiso 1 1 calc R U . . .
H26B H 0.2383 -0.1764 0.1435 0.025 Uiso 1 1 calc R U . . .
C27 C 0.08747(12) -0.32255(12) -0.02830(12) 0.0205(3) Uani 1 1 d . . . . .
H27A H 0.1120 -0.3049 -0.0888 0.025 Uiso 1 1 calc R U . . .
H27B H -0.0095 -0.3474 -0.0648 0.025 Uiso 1 1 calc R U . . .
C28 C 0.14189(12) -0.43166(12) -0.02025(12) 0.0207(3) Uani 1 1 d . . . . .
H28A H 0.1187 -0.4465 0.0425 0.025 Uiso 1 1 calc R U . . .
H28B H 0.2388 -0.4052 0.0167 0.025 Uiso 1 1 calc R U . . .
C29 C 0.09202(12) -0.55738(12) -0.15307(12) 0.0205(3) Uani 1 1 d . . . . .
H29A H 0.1123 -0.5430 -0.2174 0.025 Uiso 1 1 calc R U . . .
H29B H -0.0045 -0.5869 -0.1887 0.025 Uiso 1 1 calc R U . . .
C30 C 0.15451(13) -0.66091(12) -0.13875(13) 0.0222(3) Uani 1 1 d . . . . .
H30A H 0.2510 -0.6302 -0.1027 0.027 Uiso 1 1 calc R U . . .
H30B H 0.1348 -0.6736 -0.0733 0.027 Uiso 1 1 calc R U . . .
C31 C 0.10850(12) -0.78953(12) -0.26787(12) 0.0214(3) Uani 1 1 d . . . . .
H31A H 0.1283 -0.7775 -0.3336 0.026 Uiso 1 1 calc R U . . .
H31B H 0.0121 -0.8210 -0.3041 0.026 Uiso 1 1 calc R U . . .
C32 C 0.17322(13) -0.89016(12) -0.24957(13) 0.0253(3) Uani 1 1 d . . . . .
H32A H 0.2694 -0.8594 -0.2154 0.030 Uiso 1 1 calc R U . . .
H32B H 0.1553 -0.9004 -0.1820 0.030 Uiso 1 1 calc R U . . .
C33 C 0.12549(14) -1.02029(13) -0.37739(14) 0.0277(3) Uani 1 1 d . . . . .
H33A H 0.0325 -1.0563 -0.4059 0.042 Uiso 1 1 calc R U . . .
H33B H 0.1767 -1.0784 -0.3616 0.042 Uiso 1 1 calc R U . . .
H33C H 0.1366 -1.0100 -0.4470 0.042 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 C8 1.3570(15) . ?
O1 C18 1.4403(14) . ?
N1 C11 1.1439(16) . ?
C1 C5 1.4209(18) . ?
C1 C2 1.4195(18) . ?
C1 C11 1.4223(17) . ?
O2 C15 1.3666(14) . ?
O2 C26 1.4329(14) . ?
C2 C3 1.3886(18) . ?
C2 C12 1.4623(17) . ?
C3 C4 1.4201(18) . ?
C3 H3 0.9500 . ?
C4 C10 1.3805(18) . ?
C4 C5 1.4476(18) . ?
C5 C6 1.3842(18) . ?
C6 C7 1.3799(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4017(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3999(17) . ?
C9 C10 1.3812(17) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C17 1.4051(18) . ?
C12 C13 1.4273(18) . ?
C13 C14 1.3753(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3925(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3846(17) . ?
C16 C17 1.3876(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.5069(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5234(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5224(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5230(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5215(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5217(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.5081(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5195(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5220(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5240(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5204(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5214(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5213(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C18 119.50(9) . . ?
C5 C1 C2 109.32(11) . . ?
C5 C1 C11 121.41(12) . . ?
C2 C1 C11 129.27(12) . . ?
C15 O2 C26 116.99(9) . . ?
C3 C2 C1 107.57(11) . . ?
C3 C2 C12 124.43(12) . . ?
C1 C2 C12 127.99(12) . . ?
C2 C3 C4 109.63(11) . . ?
C2 C3 H3 125.2 . . ?
C4 C3 H3 125.2 . . ?
C10 C4 C3 125.89(12) . . ?
C10 C4 C5 126.85(12) . . ?
C3 C4 C5 107.26(11) . . ?
C6 C5 C1 126.87(12) . . ?
C6 C5 C4 126.89(12) . . ?
C1 C5 C4 106.22(11) . . ?
C7 C6 C5 130.34(12) . . ?
C7 C6 H6 114.8 . . ?
C5 C6 H6 114.8 . . ?
C6 C7 C8 129.02(12) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
O1 C8 C9 120.96(11) . . ?
O1 C8 C7 111.53(10) . . ?
C9 C8 C7 127.51(11) . . ?
C10 C9 C8 128.29(12) . . ?
C10 C9 H9 115.9 . . ?
C8 C9 H9 115.9 . . ?
C9 C10 C4 131.04(13) . . ?
C9 C10 H10 114.5 . . ?
C4 C10 H10 114.5 . . ?
N1 C11 C1 177.04(14) . . ?
C17 C12 C13 116.90(11) . . ?
C17 C12 C2 123.39(12) . . ?
C13 C12 C2 119.71(11) . . ?
C14 C13 C12 121.23(12) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.26(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O2 C15 C16 124.31(11) . . ?
O2 C15 C14 115.72(11) . . ?
C16 C15 C14 119.97(11) . . ?
C15 C16 C17 120.14(11) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 121.50(12) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
O1 C18 C19 108.51(10) . . ?
O1 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
O1 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 C20 110.58(10) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 112.92(10) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 113.59(10) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 112.91(10) . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 114.38(11) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 112.67(12) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 109.23(10) . . ?
O2 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O2 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C26 C27 C28 109.95(10) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 114.20(10) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 111.43(10) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 114.22(10) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 112.65(11) . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 113.18(11) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.27(14) . . . . ?
C11 C1 C2 C3 -179.40(13) . . . . ?
C5 C1 C2 C12 179.57(12) . . . . ?
C11 C1 C2 C12 -0.1(2) . . . . ?
C1 C2 C3 C4 -0.04(15) . . . . ?
C12 C2 C3 C4 -179.36(11) . . . . ?
C2 C3 C4 C10 179.30(12) . . . . ?
C2 C3 C4 C5 -0.21(14) . . . . ?
C2 C1 C5 C6 178.10(12) . . . . ?
C11 C1 C5 C6 -2.2(2) . . . . ?
C2 C1 C5 C4 -0.39(14) . . . . ?
C11 C1 C5 C4 179.31(11) . . . . ?
C10 C4 C5 C6 2.4(2) . . . . ?
C3 C4 C5 C6 -178.12(12) . . . . ?
C10 C4 C5 C1 -179.14(12) . . . . ?
C3 C4 C5 C1 0.36(14) . . . . ?
C1 C5 C6 C7 -179.17(13) . . . . ?
C4 C5 C6 C7 -1.0(2) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C18 O1 C8 C9 1.37(17) . . . . ?
C18 O1 C8 C7 -178.13(10) . . . . ?
C6 C7 C8 O1 -179.92(12) . . . . ?
C6 C7 C8 C9 0.6(2) . . . . ?
O1 C8 C9 C10 -178.31(12) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C9 C10 C4 -1.1(2) . . . . ?
C3 C4 C10 C9 179.47(13) . . . . ?
C5 C4 C10 C9 -1.1(2) . . . . ?
C3 C2 C12 C17 -176.50(12) . . . . ?
C1 C2 C12 C17 4.3(2) . . . . ?
C3 C2 C12 C13 4.01(19) . . . . ?
C1 C2 C12 C13 -175.17(12) . . . . ?
C17 C12 C13 C14 -0.38(18) . . . . ?
C2 C12 C13 C14 179.14(11) . . . . ?
C12 C13 C14 C15 -0.35(19) . . . . ?
C26 O2 C15 C16 -2.87(17) . . . . ?
C26 O2 C15 C14 176.64(10) . . . . ?
C13 C14 C15 O2 -178.64(11) . . . . ?
C13 C14 C15 C16 0.88(19) . . . . ?
O2 C15 C16 C17 178.82(11) . . . . ?
C14 C15 C16 C17 -0.66(18) . . . . ?
C15 C16 C17 C12 -0.09(19) . . . . ?
C13 C12 C17 C16 0.60(18) . . . . ?
C2 C12 C17 C16 -178.90(12) . . . . ?
C8 O1 C18 C19 179.83(10) . . . . ?
O1 C18 C19 C20 179.79(10) . . . . ?
C18 C19 C20 C21 179.84(10) . . . . ?
C19 C20 C21 C22 179.26(11) . . . . ?
C20 C21 C22 C23 -172.60(11) . . . . ?
C21 C22 C23 C24 175.35(12) . . . . ?
C22 C23 C24 C25 -176.78(12) . . . . ?
C15 O2 C26 C27 179.72(10) . . . . ?
O2 C26 C27 C28 -178.02(10) . . . . ?
C26 C27 C28 C29 179.31(10) . . . . ?
C27 C28 C29 C30 177.73(10) . . . . ?
C28 C29 C30 C31 179.73(10) . . . . ?
C29 C30 C31 C32 179.89(11) . . . . ?
C30 C31 C32 C33 178.57(11) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2915lc
_database_code_depnum_ccdc_archive 'CCDC 2215787'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 12O-AzCN-PhO12'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 N O2'
_chemical_formula_sum            'C41 H59 N O2'
_chemical_formula_weight         597.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.1653(13)
_cell_length_b                   9.8958(15)
_cell_length_c                   23.177(4)
_cell_angle_alpha                88.317(12)
_cell_angle_beta                 80.397(12)
_cell_angle_gamma                74.704(13)
_cell_volume                     1780.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    3909
_cell_measurement_theta_min      3.869
_cell_measurement_theta_max      64.992

_exptl_crystal_description       blade
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.506
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7096
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   I\mS
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19439
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.869
_diffrn_reflns_theta_max         64.992
_diffrn_reflns_theta_full        64.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5823
_reflns_number_gt                3909
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_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)+(0.0630P)²+0.0880P] 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         5823
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_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 0.04677(16) 0.56016(13) 0.82634(6) 0.0360(3) Uani 1 1 d . . . . .
C1 C 0.4913(2) 0.69876(18) 0.57390(8) 0.0329(5) Uani 1 1 d . . . . .
N1 N 0.3268(3) 0.9586(2) 0.58922(9) 0.0704(7) Uani 1 1 d . . . . .
O2 O 1.02461(16) 0.57972(12) 0.36561(6) 0.0357(3) Uani 1 1 d . . . . .
C2 C 0.4683(2) 0.58116(18) 0.60850(8) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.5858(2) 0.46303(19) 0.58045(8) 0.0330(5) Uani 1 1 d . . . . .
H3 H 0.5988 0.3698 0.5940 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6819(2) 0.50119(18) 0.52950(8) 0.0311(4) Uani 1 1 d . . . . .
C5 C 0.6220(2) 0.65340(19) 0.52516(8) 0.0328(5) Uani 1 1 d . . . . .
C6 C 0.6815(2) 0.73787(19) 0.48222(8) 0.0351(5) Uani 1 1 d . . . . .
H6 H 0.6254 0.8350 0.4867 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8092(2) 0.70226(19) 0.43429(9) 0.0352(5) Uani 1 1 d . . . . .
H7 H 0.8290 0.7783 0.4107 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9148(2) 0.56901(19) 0.41516(8) 0.0324(5) Uani 1 1 d . . . . .
C9 C 0.9132(2) 0.43929(19) 0.44074(8) 0.0326(5) Uani 1 1 d . . . . .
H9 H 0.9928 0.3599 0.4209 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8106(2) 0.4117(2) 0.49114(8) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.8319 0.3156 0.5011 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3513(2) 0.58162(19) 0.66380(8) 0.0307(4) Uani 1 1 d . . . . .
C12 C 0.3251(2) 0.45554(19) 0.68808(8) 0.0334(5) Uani 1 1 d . . . . .
H12 H 0.3797 0.3700 0.6672 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2228(2) 0.45300(19) 0.74117(8) 0.0328(5) Uani 1 1 d . . . . .
H13 H 0.2075 0.3661 0.7563 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1414(2) 0.57560(19) 0.77309(8) 0.0307(4) Uani 1 1 d . . . . .
C15 C 0.1608(2) 0.70219(19) 0.75002(8) 0.0337(5) Uani 1 1 d . . . . .
H15 H 0.1036 0.7872 0.7710 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2641(2) 0.70463(19) 0.69621(8) 0.0343(5) Uani 1 1 d . . . . .
H16 H 0.2762 0.7922 0.6808 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0320(2) 0.68287(19) 0.86196(8) 0.0325(4) Uani 1 1 d . . . . .
H17A H -0.1211 0.7476 0.8429 0.039 Uiso 1 1 calc R U . . .
H17B H 0.0554 0.7321 0.8675 0.039 Uiso 1 1 calc R U . . .
C18 C -0.1121(2) 0.63834(19) 0.92000(8) 0.0338(5) Uani 1 1 d . . . . .
H18A H -0.0212 0.5745 0.9387 0.041 Uiso 1 1 calc R U . . .
H18B H -0.1953 0.5857 0.9135 0.041 Uiso 1 1 calc R U . . .
C19 C -0.2040(2) 0.76156(19) 0.96095(8) 0.0335(5) Uani 1 1 d . . . . .
H19A H -0.2971 0.8237 0.9427 0.040 Uiso 1 1 calc R U . . .
H19B H -0.1215 0.8159 0.9662 0.040 Uiso 1 1 calc R U . . .
C20 C -0.2808(2) 0.71791(19) 1.02062(8) 0.0340(5) Uani 1 1 d . . . . .
H20A H -0.3628 0.6633 1.0152 0.041 Uiso 1 1 calc R U . . .
H20B H -0.1874 0.6556 1.0387 0.041 Uiso 1 1 calc R U . . .
C21 C -0.3735(2) 0.8394(2) 1.06237(8) 0.0351(5) Uani 1 1 d . . . . .
H21A H -0.4689 0.9006 1.0449 0.042 Uiso 1 1 calc R U . . .
H21B H -0.2923 0.8954 1.0672 0.042 Uiso 1 1 calc R U . . .
C22 C -0.4461(2) 0.7941(2) 1.12238(8) 0.0365(5) Uani 1 1 d . . . . .
H22A H -0.5295 0.7403 1.1176 0.044 Uiso 1 1 calc R U . . .
H22B H -0.3511 0.7306 1.1393 0.044 Uiso 1 1 calc R U . . .
C23 C -0.5349(2) 0.9149(2) 1.16517(9) 0.0377(5) Uani 1 1 d . . . . .
H23A H -0.4528 0.9707 1.1690 0.045 Uiso 1 1 calc R U . . .
H23B H -0.6328 0.9765 1.1490 0.045 Uiso 1 1 calc R U . . .
C24 C -0.6013(3) 0.8682(2) 1.22554(9) 0.0386(5) Uani 1 1 d . . . . .
H24A H -0.6882 0.8170 1.2220 0.046 Uiso 1 1 calc R U . . .
H24B H -0.5046 0.8023 1.2407 0.046 Uiso 1 1 calc R U . . .
C25 C -0.6814(3) 0.9877(2) 1.26944(9) 0.0425(5) Uani 1 1 d . . . . .
H25A H -0.5993 1.0455 1.2696 0.051 Uiso 1 1 calc R U . . .
H25B H -0.7861 1.0478 1.2566 0.051 Uiso 1 1 calc R U . . .
C26 C -0.7294(3) 0.9404(2) 1.33122(9) 0.0478(6) Uani 1 1 d . . . . .
H26A H -0.8109 0.8822 1.3310 0.057 Uiso 1 1 calc R U . . .
H26B H -0.6245 0.8807 1.3441 0.057 Uiso 1 1 calc R U . . .
C27 C -0.8098(3) 1.0588(2) 1.37494(10) 0.0540(6) Uani 1 1 d . . . . .
H27A H -0.7302 1.1191 1.3743 0.065 Uiso 1 1 calc R U . . .
H27B H -0.9172 1.1164 1.3630 0.065 Uiso 1 1 calc R U . . .
C28 C -0.8506(4) 1.0097(3) 1.43654(11) 0.0751(8) Uani 1 1 d . . . . .
H28A H -0.9338 0.9537 1.4380 0.113 Uiso 1 1 calc R U . . .
H28B H -0.8996 1.0911 1.4629 0.113 Uiso 1 1 calc R U . . .
H28C H -0.7448 0.9524 1.4487 0.113 Uiso 1 1 calc R U . . .
C29 C 1.1327(2) 0.45585(18) 0.33406(8) 0.0333(5) Uani 1 1 d . . . . .
H29A H 1.0620 0.3954 0.3240 0.040 Uiso 1 1 calc R U . . .
H29B H 1.2161 0.4015 0.3581 0.040 Uiso 1 1 calc R U . . .
C30 C 1.2258(2) 0.50541(19) 0.27927(8) 0.0348(5) Uani 1 1 d . . . . .
H30A H 1.3008 0.5611 0.2902 0.042 Uiso 1 1 calc R U . . .
H30B H 1.1405 0.5673 0.2578 0.042 Uiso 1 1 calc R U . . .
C31 C 1.3349(2) 0.38417(19) 0.23928(8) 0.0339(5) Uani 1 1 d . . . . .
H31A H 1.4225 0.3242 0.2605 0.041 Uiso 1 1 calc R U . . .
H31B H 1.2603 0.3266 0.2297 0.041 Uiso 1 1 calc R U . . .
C32 C 1.4255(2) 0.43168(19) 0.18258(9) 0.0350(5) Uani 1 1 d . . . . .
H32A H 1.5043 0.4853 0.1922 0.042 Uiso 1 1 calc R U . . .
H32B H 1.3383 0.4956 0.1625 0.042 Uiso 1 1 calc R U . . .
C33 C 1.5282(2) 0.31147(19) 0.14075(9) 0.0346(5) Uani 1 1 d . . . . .
H33A H 1.6204 0.2511 0.1600 0.042 Uiso 1 1 calc R U . . .
H33B H 1.4510 0.2540 0.1335 0.042 Uiso 1 1 calc R U . . .
C34 C 1.6098(2) 0.35795(19) 0.08209(8) 0.0342(5) Uani 1 1 d . . . . .
H34A H 1.5185 0.4216 0.0636 0.041 Uiso 1 1 calc R U . . .
H34B H 1.6913 0.4116 0.0891 0.041 Uiso 1 1 calc R U . . .
C35 C 1.7052(2) 0.23679(19) 0.03990(8) 0.0345(5) Uani 1 1 d . . . . .
H35A H 1.7996 0.1759 0.0579 0.041 Uiso 1 1 calc R U . . .
H35B H 1.6248 0.1804 0.0348 0.041 Uiso 1 1 calc R U . . .
C36 C 1.7809(2) 0.27900(19) -0.02013(8) 0.0343(5) Uani 1 1 d . . . . .
H36A H 1.8638 0.3333 -0.0154 0.041 Uiso 1 1 calc R U . . .
H36B H 1.6873 0.3410 -0.0382 0.041 Uiso 1 1 calc R U . . .
C37 C 1.8718(2) 0.15525(19) -0.06117(8) 0.0342(5) Uani 1 1 d . . . . .
H37A H 1.7891 0.0998 -0.0647 0.041 Uiso 1 1 calc R U . . .
H37B H 1.9664 0.0945 -0.0431 0.041 Uiso 1 1 calc R U . . .
C38 C 1.9463(2) 0.19240(19) -0.12227(8) 0.0351(5) Uani 1 1 d . . . . .
H38A H 1.8531 0.2553 -0.1402 0.042 Uiso 1 1 calc R U . . .
H38B H 2.0330 0.2442 -0.1192 0.042 Uiso 1 1 calc R U . . .
C39 C 2.0300(3) 0.0650(2) -0.16206(9) 0.0390(5) Uani 1 1 d . . . . .
H39A H 1.9428 0.0138 -0.1652 0.047 Uiso 1 1 calc R U . . .
H39B H 2.1221 0.0017 -0.1437 0.047 Uiso 1 1 calc R U . . .
C40 C 2.1073(3) 0.0994(2) -0.22342(9) 0.0464(6) Uani 1 1 d . . . . .
H40A H 2.0188 0.1662 -0.2412 0.070 Uiso 1 1 calc R U . . .
H40B H 2.1501 0.0134 -0.2474 0.070 Uiso 1 1 calc R U . . .
H40C H 2.2026 0.1408 -0.2211 0.070 Uiso 1 1 calc R U . . .
C41 C 0.3986(3) 0.8419(2) 0.58319(9) 0.0432(5) 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
O1 C14 1.370(2) . ?
O1 C17 1.428(2) . ?
C1 C5 1.411(3) . ?
C1 C41 1.423(3) . ?
C1 C2 1.429(3) . ?
N1 C41 1.150(2) . ?
O2 C8 1.354(2) . ?
O2 C29 1.443(2) . ?
C2 C3 1.398(2) . ?
C2 C11 1.465(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C10 1.386(3) . ?
C4 C5 1.462(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.374(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.404(3) . ?
C11 C12 1.407(3) . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.502(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.520(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.516(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.507(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.506(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.519(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.519(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C17 117.72(14) . . ?
C5 C1 C41 122.12(18) . . ?
C5 C1 C2 109.80(16) . . ?
C41 C1 C2 128.06(18) . . ?
C8 O2 C29 120.67(14) . . ?
C3 C2 C1 106.45(16) . . ?
C3 C2 C11 125.69(16) . . ?
C1 C2 C11 127.81(16) . . ?
C2 C3 C4 110.63(16) . . ?
C2 C3 H3 124.7 . . ?
C4 C3 H3 124.7 . . ?
C10 C4 C3 126.53(17) . . ?
C10 C4 C5 126.59(17) . . ?
C3 C4 C5 106.88(16) . . ?
C6 C5 C1 126.36(17) . . ?
C6 C5 C4 127.40(17) . . ?
C1 C5 C4 106.24(16) . . ?
C7 C6 C5 129.82(18) . . ?
C7 C6 H6 115.1 . . ?
C5 C6 H6 115.1 . . ?
C6 C7 C8 129.22(18) . . ?
C6 C7 H7 115.4 . . ?
C8 C7 H7 115.4 . . ?
O2 C8 C9 121.70(16) . . ?
O2 C8 C7 110.45(16) . . ?
C9 C8 C7 127.84(18) . . ?
C10 C9 C8 128.40(17) . . ?
C10 C9 H9 115.8 . . ?
C8 C9 H9 115.8 . . ?
C9 C10 C4 130.71(18) . . ?
C9 C10 H10 114.6 . . ?
C4 C10 H10 114.6 . . ?
C16 C11 C12 116.44(17) . . ?
C16 C11 C2 122.84(16) . . ?
C12 C11 C2 120.70(16) . . ?
C13 C12 C11 121.62(17) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.88(17) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
O1 C14 C15 124.94(16) . . ?
O1 C14 C13 115.87(16) . . ?
C15 C14 C13 119.19(17) . . ?
C14 C15 C16 119.84(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.99(17) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
O1 C17 C18 108.04(14) . . ?
O1 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O1 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C17 C18 C19 112.49(15) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 113.13(15) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 114.11(15) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 113.56(15) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 114.02(16) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 113.58(16) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 113.90(16) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.91(16) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C25 114.10(18) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 113.34(19) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 C30 106.63(14) . . ?
O2 C29 H29A 110.4 . . ?
C30 C29 H29A 110.4 . . ?
O2 C29 H29B 110.4 . . ?
C30 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 112.18(15) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 113.20(15) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 113.76(15) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 114.33(15) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 113.59(15) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 115.24(15) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 113.51(15) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 115.45(15) . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
C38 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C37 113.18(15) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 114.17(16) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C1 177.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.2(2) . . . . ?
C41 C1 C2 C3 178.0(2) . . . . ?
C5 C1 C2 C11 177.46(18) . . . . ?
C41 C1 C2 C11 -4.4(3) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C11 C2 C3 C4 -177.77(18) . . . . ?
C2 C3 C4 C10 179.47(18) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C41 C1 C5 C6 2.5(3) . . . . ?
C2 C1 C5 C6 -179.18(19) . . . . ?
C41 C1 C5 C4 -177.98(19) . . . . ?
C2 C1 C5 C4 0.3(2) . . . . ?
C10 C4 C5 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 179.14(19) . . . . ?
C10 C4 C5 C1 -179.56(19) . . . . ?
C3 C4 C5 C1 -0.4(2) . . . . ?
C1 C5 C6 C7 178.8(2) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C29 O2 C8 C9 6.2(3) . . . . ?
C29 O2 C8 C7 -173.11(16) . . . . ?
C6 C7 C8 O2 179.88(19) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
O2 C8 C9 C10 179.40(18) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C4 0.9(4) . . . . ?
C3 C4 C10 C9 -179.0(2) . . . . ?
C5 C4 C10 C9 0.0(3) . . . . ?
C3 C2 C11 C16 165.65(19) . . . . ?
C1 C2 C11 C16 -11.6(3) . . . . ?
C3 C2 C11 C12 -12.3(3) . . . . ?
C1 C2 C11 C12 170.45(19) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C2 C11 C12 C13 176.75(18) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C17 O1 C14 C15 -2.8(3) . . . . ?
C17 O1 C14 C13 176.86(15) . . . . ?
C12 C13 C14 O1 -178.02(16) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
O1 C14 C15 C16 178.16(18) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C11 -0.1(3) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C2 C11 C16 C15 -176.55(17) . . . . ?
C14 O1 C17 C18 -174.19(15) . . . . ?
O1 C17 C18 C19 -178.48(15) . . . . ?
C17 C18 C19 C20 -178.12(16) . . . . ?
C18 C19 C20 C21 -179.99(16) . . . . ?
C19 C20 C21 C22 -178.65(16) . . . . ?
C20 C21 C22 C23 178.38(16) . . . . ?
C21 C22 C23 C24 -177.95(16) . . . . ?
C22 C23 C24 C25 176.81(17) . . . . ?
C23 C24 C25 C26 -173.50(18) . . . . ?
C24 C25 C26 C27 -179.73(19) . . . . ?
C25 C26 C27 C28 -177.9(2) . . . . ?
C8 O2 C29 C30 175.30(16) . . . . ?
O2 C29 C30 C31 -175.61(15) . . . . ?
C29 C30 C31 C32 178.00(16) . . . . ?
C30 C31 C32 C33 -177.14(16) . . . . ?
C31 C32 C33 C34 176.12(16) . . . . ?
C32 C33 C34 C35 -177.46(16) . . . . ?
C33 C34 C35 C36 177.15(16) . . . . ?
C34 C35 C36 C37 -178.87(16) . . . . ?
C35 C36 C37 C38 178.68(16) . . . . ?
C36 C37 C38 C39 -177.96(16) . . . . ?
C37 C38 C39 C40 -179.42(17) . . . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2839lm
_database_code_depnum_ccdc_archive 'CCDC 2215788'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 16O-AzCN-PhO8'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 N O2'
_chemical_formula_sum            'C41 H59 N O2'
_chemical_formula_weight         597.89

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                   8.1918(6)
_cell_length_b                   9.9946(7)
_cell_length_c                   22.1775(13)
_cell_angle_alpha                93.108(4)
_cell_angle_beta                 90.023(4)
_cell_angle_gamma                104.781(4)
_cell_volume                     1752.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5444
_cell_measurement_theta_min      1.839
_cell_measurement_theta_max      28.374

_exptl_crystal_description       prism
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7247
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38246
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.839
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8720
_reflns_number_gt                5444
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0610P)²] 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         8720
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_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 0.45113(10) 0.41777(9) -0.13180(4) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.36167(15) 0.42843(13) -0.08110(5) 0.0194(3) Uani 1 1 d . . . . .
N1 N -0.13149(19) 0.04532(13) 0.08756(6) 0.0504(4) Uani 1 1 d . . . . .
O2 O -0.31697(11) 0.43567(9) 0.34033(4) 0.0226(2) Uani 1 1 d . . . . .
C2 C 0.36833(15) 0.55701(13) -0.05188(5) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.4371 0.6351 -0.0702 0.024 Uiso 1 1 calc R U . . .
C3 C 0.28800(15) 0.58557(13) 0.00017(5) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.3107 0.6811 0.0126 0.024 Uiso 1 1 calc R U . . .
C4 C 0.17918(15) 0.49683(13) 0.03730(5) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.12270(15) 0.34673(13) 0.02913(5) 0.0187(3) Uani 1 1 d . . . . .
C6 C 0.16514(16) 0.26189(13) -0.01699(5) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.1143 0.1656 -0.0148 0.026 Uiso 1 1 calc R U . . .
C7 C 0.26977(16) 0.29732(13) -0.06505(6) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.2815 0.2220 -0.0912 0.027 Uiso 1 1 calc R U . . .
C8 C 0.01630(15) 0.30233(13) 0.07774(5) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.00624(15) 0.41936(12) 0.11610(5) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.10538(15) 0.53579(13) 0.09029(5) 0.0193(3) Uani 1 1 d . . . . .
H10 H 0.1209 0.6284 0.1062 0.023 Uiso 1 1 calc R U . . .
C11 C -0.08625(15) 0.41793(13) 0.17298(5) 0.0179(3) Uani 1 1 d . . . . .
C12 C -0.10630(15) 0.54168(13) 0.20114(5) 0.0191(3) Uani 1 1 d . . . . .
H12 H -0.0655 0.6261 0.1818 0.023 Uiso 1 1 calc R U . . .
C13 C -0.18356(15) 0.54386(13) 0.25605(5) 0.0203(3) Uani 1 1 d . . . . .
H13 H -0.1948 0.6293 0.2742 0.024 Uiso 1 1 calc R U . . .
C14 C -0.24525(15) 0.42232(13) 0.28524(5) 0.0188(3) Uani 1 1 d . . . . .
C15 C -0.23149(16) 0.29841(13) 0.25784(6) 0.0226(3) Uani 1 1 d . . . . .
H15 H -0.2766 0.2139 0.2767 0.027 Uiso 1 1 calc R U . . .
C16 C -0.15163(16) 0.29769(13) 0.20273(5) 0.0224(3) Uani 1 1 d . . . . .
H16 H -0.1413 0.2118 0.1847 0.027 Uiso 1 1 calc R U . . .
C17 C -0.06633(18) 0.16046(15) 0.08384(6) 0.0286(3) Uani 1 1 d . . . . .
C18 C 0.54340(16) 0.54022(13) -0.15981(5) 0.0202(3) Uani 1 1 d . . . . .
H18A H 0.6349 0.5946 -0.1325 0.024 Uiso 1 1 calc R U . . .
H18B H 0.4673 0.5992 -0.1692 0.024 Uiso 1 1 calc R U . . .
C19 C 0.61609(16) 0.49285(13) -0.21692(5) 0.0214(3) Uani 1 1 d . . . . .
H19A H 0.5245 0.4300 -0.2416 0.026 Uiso 1 1 calc R U . . .
H19B H 0.6986 0.4402 -0.2066 0.026 Uiso 1 1 calc R U . . .
C20 C 0.70289(16) 0.61453(13) -0.25351(5) 0.0210(3) Uani 1 1 d . . . . .
H20A H 0.7972 0.6752 -0.2292 0.025 Uiso 1 1 calc R U . . .
H20B H 0.6215 0.6694 -0.2621 0.025 Uiso 1 1 calc R U . . .
C21 C 0.77112(16) 0.56913(13) -0.31290(5) 0.0227(3) Uani 1 1 d . . . . .
H21A H 0.8567 0.5183 -0.3041 0.027 Uiso 1 1 calc R U . . .
H21B H 0.6777 0.5042 -0.3360 0.027 Uiso 1 1 calc R U . . .
C22 C 0.85027(16) 0.68821(13) -0.35174(5) 0.0214(3) Uani 1 1 d . . . . .
H22A H 0.9481 0.7502 -0.3296 0.026 Uiso 1 1 calc R U . . .
H22B H 0.7669 0.7424 -0.3586 0.026 Uiso 1 1 calc R U . . .
C23 C 0.90886(16) 0.64161(13) -0.41252(5) 0.0223(3) Uani 1 1 d . . . . .
H23A H 0.8132 0.5737 -0.4332 0.027 Uiso 1 1 calc R U . . .
H23B H 0.9989 0.5940 -0.4057 0.027 Uiso 1 1 calc R U . . .
C24 C 0.97550(16) 0.76026(13) -0.45340(5) 0.0218(3) Uani 1 1 d . . . . .
H24A H 0.8878 0.8114 -0.4580 0.026 Uiso 1 1 calc R U . . .
H24B H 1.0753 0.8251 -0.4336 0.026 Uiso 1 1 calc R U . . .
C25 C 1.02500(16) 0.71481(13) -0.51580(5) 0.0221(3) Uani 1 1 d . . . . .
H25A H 1.1162 0.6672 -0.5114 0.026 Uiso 1 1 calc R U . . .
H25B H 0.9266 0.6472 -0.5351 0.026 Uiso 1 1 calc R U . . .
C26 C 1.08470(16) 0.83400(13) -0.55668(5) 0.0224(3) Uani 1 1 d . . . . .
H26A H 1.1853 0.8999 -0.5379 0.027 Uiso 1 1 calc R U . . .
H26B H 0.9949 0.8836 -0.5598 0.027 Uiso 1 1 calc R U . . .
C27 C 1.12919(16) 0.78992(13) -0.61991(5) 0.0224(3) Uani 1 1 d . . . . .
H27A H 1.0304 0.7209 -0.6382 0.027 Uiso 1 1 calc R U . . .
H27B H 1.2229 0.7445 -0.6171 0.027 Uiso 1 1 calc R U . . .
C28 C 1.18102(17) 0.91011(14) -0.66092(5) 0.0245(3) Uani 1 1 d . . . . .
H28A H 1.2824 0.9773 -0.6433 0.029 Uiso 1 1 calc R U . . .
H28B H 1.0891 0.9579 -0.6622 0.029 Uiso 1 1 calc R U . . .
C29 C 1.21932(17) 0.86726(13) -0.72508(5) 0.0254(3) Uani 1 1 d . . . . .
H29A H 1.3118 0.8201 -0.7239 0.030 Uiso 1 1 calc R U . . .
H29B H 1.1182 0.7998 -0.7427 0.030 Uiso 1 1 calc R U . . .
C30 C 1.26995(18) 0.98794(14) -0.76575(6) 0.0282(3) Uani 1 1 d . . . . .
H30A H 1.1818 1.0398 -0.7641 0.034 Uiso 1 1 calc R U . . .
H30B H 1.3764 1.0515 -0.7499 0.034 Uiso 1 1 calc R U . . .
C31 C 1.29452(19) 0.94510(14) -0.83112(6) 0.0316(3) Uani 1 1 d . . . . .
H31A H 1.3772 0.8881 -0.8326 0.038 Uiso 1 1 calc R U . . .
H31B H 1.1860 0.8867 -0.8478 0.038 Uiso 1 1 calc R U . . .
C32 C 1.3559(2) 1.06674(16) -0.87058(6) 0.0377(4) Uani 1 1 d . . . . .
H32A H 1.2733 1.1239 -0.8692 0.045 Uiso 1 1 calc R U . . .
H32B H 1.4646 1.1251 -0.8540 0.045 Uiso 1 1 calc R U . . .
C33 C 1.3796(3) 1.02255(18) -0.93564(7) 0.0557(5) Uani 1 1 d . . . . .
H33A H 1.4660 0.9703 -0.9376 0.084 Uiso 1 1 calc R U . . .
H33B H 1.4156 1.1048 -0.9593 0.084 Uiso 1 1 calc R U . . .
H33C H 1.2727 0.9639 -0.9522 0.084 Uiso 1 1 calc R U . . .
C34 C -0.37403(16) 0.31253(13) 0.37257(5) 0.0211(3) Uani 1 1 d . . . . .
H34A H -0.2814 0.2664 0.3768 0.025 Uiso 1 1 calc R U . . .
H34B H -0.4691 0.2472 0.3504 0.025 Uiso 1 1 calc R U . . .
C35 C -0.43048(16) 0.35324(13) 0.43407(5) 0.0205(3) Uani 1 1 d . . . . .
H35A H -0.5229 0.3993 0.4292 0.025 Uiso 1 1 calc R U . . .
H35B H -0.3352 0.4205 0.4553 0.025 Uiso 1 1 calc R U . . .
C36 C -0.49150(16) 0.22841(13) 0.47203(5) 0.0203(3) Uani 1 1 d . . . . .
H36A H -0.4007 0.1798 0.4749 0.024 Uiso 1 1 calc R U . . .
H36B H -0.5899 0.1634 0.4514 0.024 Uiso 1 1 calc R U . . .
C37 C -0.54172(16) 0.26652(13) 0.53552(5) 0.0207(3) Uani 1 1 d . . . . .
H37A H -0.4447 0.3344 0.5555 0.025 Uiso 1 1 calc R U . . .
H37B H -0.6354 0.3119 0.5326 0.025 Uiso 1 1 calc R U . . .
C38 C -0.59666(16) 0.14274(13) 0.57458(5) 0.0210(3) Uani 1 1 d . . . . .
H38A H -0.5038 0.0962 0.5768 0.025 Uiso 1 1 calc R U . . .
H38B H -0.6951 0.0757 0.5550 0.025 Uiso 1 1 calc R U . . .
C39 C -0.64372(17) 0.18080(13) 0.63849(5) 0.0226(3) Uani 1 1 d . . . . .
H39A H -0.5478 0.2520 0.6573 0.027 Uiso 1 1 calc R U . . .
H39B H -0.7413 0.2220 0.6365 0.027 Uiso 1 1 calc R U . . .
C40 C -0.68841(17) 0.05776(13) 0.67819(6) 0.0257(3) Uani 1 1 d . . . . .
H40A H -0.5916 0.0155 0.6795 0.031 Uiso 1 1 calc R U . . .
H40B H -0.7856 -0.0126 0.6597 0.031 Uiso 1 1 calc R U . . .
C41 C -0.73270(19) 0.09509(14) 0.74267(6) 0.0335(4) Uani 1 1 d . . . . .
H41A H -0.6398 0.1685 0.7607 0.050 Uiso 1 1 calc R U . . .
H41B H -0.7509 0.0131 0.7666 0.050 Uiso 1 1 calc R U . . .
H41C H -0.8359 0.1276 0.7422 0.050 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 C1 1.3564(14) . ?
O1 C18 1.4373(14) . ?
C1 C2 1.3958(17) . ?
C1 C7 1.3993(17) . ?
N1 C17 1.1459(17) . ?
O2 C14 1.3707(14) . ?
O2 C34 1.4306(14) . ?
C2 C3 1.3813(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3912(17) . ?
C3 H3 0.9500 . ?
C4 C10 1.4033(16) . ?
C4 C5 1.4539(17) . ?
C5 C6 1.3938(17) . ?
C5 C8 1.4049(17) . ?
C6 C7 1.3723(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C17 1.4206(18) . ?
C8 C9 1.4283(17) . ?
C9 C10 1.3899(16) . ?
C9 C11 1.4707(16) . ?
C10 H10 0.9500 . ?
C11 C16 1.3872(16) . ?
C11 C12 1.4024(17) . ?
C12 C13 1.3744(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.3864(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3804(17) . ?
C15 C16 1.3869(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.5040(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5196(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5226(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5154(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5201(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5209(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5205(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5168(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5195(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5195(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5197(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5177(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5175(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5166(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.513(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.5088(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5202(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5230(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.5217(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5230(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5197(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.5256(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C18 120.36(9) . . ?
O1 C1 C2 121.25(11) . . ?
O1 C1 C7 110.54(10) . . ?
C2 C1 C7 128.21(11) . . ?
C14 O2 C34 117.06(9) . . ?
C3 C2 C1 128.51(11) . . ?
C3 C2 H2 115.7 . . ?
C1 C2 H2 115.7 . . ?
C2 C3 C4 130.32(12) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
C3 C4 C10 126.19(12) . . ?
C3 C4 C5 126.61(11) . . ?
C10 C4 C5 107.19(10) . . ?
C6 C5 C8 126.11(11) . . ?
C6 C5 C4 127.64(11) . . ?
C8 C5 C4 106.24(11) . . ?
C7 C6 C5 129.37(12) . . ?
C7 C6 H6 115.3 . . ?
C5 C6 H6 115.3 . . ?
C6 C7 C1 129.33(12) . . ?
C6 C7 H7 115.3 . . ?
C1 C7 H7 115.3 . . ?
C5 C8 C17 122.07(11) . . ?
C5 C8 C9 109.60(11) . . ?
C17 C8 C9 128.33(11) . . ?
C10 C9 C8 106.74(10) . . ?
C10 C9 C11 126.18(11) . . ?
C8 C9 C11 127.06(11) . . ?
C9 C10 C4 110.23(11) . . ?
C9 C10 H10 124.9 . . ?
C4 C10 H10 124.9 . . ?
C16 C11 C12 116.60(11) . . ?
C16 C11 C9 122.77(11) . . ?
C12 C11 C9 120.58(11) . . ?
C13 C12 C11 121.59(11) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.54(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O2 C14 C15 124.70(11) . . ?
O2 C14 C13 116.13(11) . . ?
C15 C14 C13 119.17(11) . . ?
C14 C15 C16 119.75(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 122.31(12) . . ?
C15 C16 H16 118.8 . . ?
C11 C16 H16 118.8 . . ?
N1 C17 C8 178.48(14) . . ?
O1 C18 C19 106.99(10) . . ?
O1 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 C20 111.56(10) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.65(10) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 113.68(10) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 C23 113.40(10) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 113.33(10) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 114.12(10) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 113.31(10) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 114.03(10) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 113.13(10) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.88(11) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 113.46(11) . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 113.87(11) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 113.49(11) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.93(12) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 C35 108.07(10) . . ?
O2 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
O2 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C34 C35 C36 111.76(10) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 113.19(10) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 113.51(10) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.66(10) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 113.22(10) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C41 113.70(11) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 C1 C2 -5.66(17) . . . . ?
C18 O1 C1 C7 174.45(10) . . . . ?
O1 C1 C2 C3 -178.88(11) . . . . ?
C7 C1 C2 C3 1.0(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C10 178.86(12) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C10 C4 C5 C6 -179.22(12) . . . . ?
C3 C4 C5 C8 179.41(12) . . . . ?
C10 C4 C5 C8 0.29(13) . . . . ?
C8 C5 C6 C7 -178.77(13) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C6 C7 C1 -0.4(2) . . . . ?
O1 C1 C7 C6 179.38(13) . . . . ?
C2 C1 C7 C6 -0.5(2) . . . . ?
C6 C5 C8 C17 -2.1(2) . . . . ?
C4 C5 C8 C17 178.38(12) . . . . ?
C6 C5 C8 C9 178.89(12) . . . . ?
C4 C5 C8 C9 -0.63(14) . . . . ?
C5 C8 C9 C10 0.73(14) . . . . ?
C17 C8 C9 C10 -178.20(13) . . . . ?
C5 C8 C9 C11 -177.50(11) . . . . ?
C17 C8 C9 C11 3.6(2) . . . . ?
C8 C9 C10 C4 -0.55(14) . . . . ?
C11 C9 C10 C4 177.71(11) . . . . ?
C3 C4 C10 C9 -178.96(11) . . . . ?
C5 C4 C10 C9 0.17(14) . . . . ?
C10 C9 C11 C16 -165.40(12) . . . . ?
C8 C9 C11 C16 12.50(19) . . . . ?
C10 C9 C11 C12 11.95(18) . . . . ?
C8 C9 C11 C12 -170.15(12) . . . . ?
C16 C11 C12 C13 1.38(18) . . . . ?
C9 C11 C12 C13 -176.13(11) . . . . ?
C11 C12 C13 C14 -0.37(19) . . . . ?
C34 O2 C14 C15 3.07(17) . . . . ?
C34 O2 C14 C13 -177.03(10) . . . . ?
C12 C13 C14 O2 178.69(11) . . . . ?
C12 C13 C14 C15 -1.41(18) . . . . ?
O2 C14 C15 C16 -178.00(11) . . . . ?
C13 C14 C15 C16 2.11(18) . . . . ?
C14 C15 C16 C11 -1.08(19) . . . . ?
C12 C11 C16 C15 -0.66(18) . . . . ?
C9 C11 C16 C15 176.80(11) . . . . ?
C1 O1 C18 C19 -175.60(10) . . . . ?
O1 C18 C19 C20 174.60(10) . . . . ?
C18 C19 C20 C21 -177.56(10) . . . . ?
C19 C20 C21 C22 176.99(10) . . . . ?
C20 C21 C22 C23 -176.62(10) . . . . ?
C21 C22 C23 C24 175.44(11) . . . . ?
C22 C23 C24 C25 -176.55(10) . . . . ?
C23 C24 C25 C26 177.76(11) . . . . ?
C24 C25 C26 C27 -178.08(10) . . . . ?
C25 C26 C27 C28 177.39(11) . . . . ?
C26 C27 C28 C29 -177.71(11) . . . . ?
C27 C28 C29 C30 179.66(11) . . . . ?
C28 C29 C30 C31 -175.26(11) . . . . ?
C29 C30 C31 C32 -176.31(12) . . . . ?
C30 C31 C32 C33 -179.93(13) . . . . ?
C14 O2 C34 C35 174.02(10) . . . . ?
O2 C34 C35 C36 -179.29(10) . . . . ?
C34 C35 C36 C37 177.28(10) . . . . ?
C35 C36 C37 C38 -177.82(11) . . . . ?
C36 C37 C38 C39 178.88(10) . . . . ?
C37 C38 C39 C40 -176.60(11) . . . . ?
C38 C39 C40 C41 178.95(11) . . . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.044

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2840lm
_database_code_depnum_ccdc_archive 'CCDC 2215785'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 8O-AzCN-PhO16'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 N O2'
_chemical_formula_sum            'C41 H59 N O2'
_chemical_formula_weight         597.89

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.2817(18)
_cell_length_b                   5.5982(3)
_cell_length_c                   21.1584(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.680(3)
_cell_angle_gamma                90
_cell_volume                     3567.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6045
_cell_measurement_theta_min      1.930
_cell_measurement_theta_max      28.356

_exptl_crystal_description       rod
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49204
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.930
_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8892
_reflns_number_gt                6045
_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       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 2001)'
_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)+(0.0628P)²+0.3041P] 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         8892
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_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 1.13823(3) 0.56454(15) 0.04560(4) 0.0227(2) Uani 1 1 d . . . . .
C1 C 1.10067(4) 0.5582(2) 0.06640(6) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.92334(4) 0.0607(2) 0.06039(5) 0.0289(3) Uani 1 1 d . . . . .
O2 O 0.81139(3) 0.63215(16) 0.26015(4) 0.0255(2) Uani 1 1 d . . . . .
C2 C 1.09904(4) 0.7503(2) 0.10871(6) 0.0211(3) Uani 1 1 d . . . . .
H2 H 1.1231 0.8595 0.1156 0.025 Uiso 1 1 calc R U . . .
C3 C 1.06776(4) 0.8032(2) 0.14150(6) 0.0197(3) Uani 1 1 d . . . . .
H3 H 1.0734 0.9437 0.1676 0.024 Uiso 1 1 calc R U . . .
C4 C 1.02875(4) 0.6799(2) 0.14202(6) 0.0180(2) Uani 1 1 d . . . . .
C5 C 1.01192(4) 0.4637(2) 0.10519(6) 0.0179(2) Uani 1 1 d . . . . .
C6 C 1.03063(4) 0.3367(2) 0.06356(6) 0.0199(3) Uani 1 1 d . . . . .
H6 H 1.0140 0.2015 0.0436 0.024 Uiso 1 1 calc R U . . .
C7 C 1.06989(4) 0.3749(2) 0.04619(6) 0.0207(3) Uani 1 1 d . . . . .
H7 H 1.0766 0.2616 0.0168 0.025 Uiso 1 1 calc R U . . .
C8 C 0.97128(4) 0.4090(2) 0.11928(6) 0.0179(2) Uani 1 1 d . . . . .
C9 C 0.96271(4) 0.5812(2) 0.16340(5) 0.0177(2) Uani 1 1 d . . . . .
C10 C 0.99848(4) 0.7437(2) 0.17704(6) 0.0192(3) Uani 1 1 d . . . . .
H10 H 1.0015 0.8767 0.2058 0.023 Uiso 1 1 calc R U . . .
C11 C 0.92369(4) 0.5948(2) 0.18936(6) 0.0174(2) Uani 1 1 d . . . . .
C12 C 0.91759(4) 0.7898(2) 0.22681(6) 0.0207(3) Uani 1 1 d . . . . .
H12 H 0.9392 0.9135 0.2356 0.025 Uiso 1 1 calc R U . . .
C13 C 0.88096(4) 0.8094(2) 0.25168(6) 0.0216(3) Uani 1 1 d . . . . .
H13 H 0.8778 0.9442 0.2773 0.026 Uiso 1 1 calc R U . . .
C14 C 0.84898(4) 0.6312(2) 0.23888(6) 0.0194(3) Uani 1 1 d . . . . .
C15 C 0.85435(4) 0.4350(2) 0.20193(6) 0.0233(3) Uani 1 1 d . . . . .
H15 H 0.8325 0.3124 0.1931 0.028 Uiso 1 1 calc R U . . .
C16 C 0.89105(4) 0.4156(2) 0.17782(6) 0.0221(3) Uani 1 1 d . . . . .
H16 H 0.8943 0.2787 0.1530 0.026 Uiso 1 1 calc R U . . .
C17 C 0.94430(4) 0.2165(2) 0.08787(6) 0.0203(3) Uani 1 1 d . . . . .
C18 C 1.14417(4) 0.3785(2) 0.00165(6) 0.0210(3) Uani 1 1 d . . . . .
H18A H 1.1194 0.3824 -0.0390 0.025 Uiso 1 1 calc R U . . .
H18B H 1.1440 0.2207 0.0227 0.025 Uiso 1 1 calc R U . . .
C19 C 1.18763(4) 0.4138(2) -0.01503(6) 0.0232(3) Uani 1 1 d . . . . .
H19A H 1.2122 0.4250 0.0258 0.028 Uiso 1 1 calc R U . . .
H19B H 1.1868 0.5642 -0.0400 0.028 Uiso 1 1 calc R U . . .
C20 C 1.19548(4) 0.2028(2) -0.05616(6) 0.0232(3) Uani 1 1 d . . . . .
H20A H 1.1953 0.0539 -0.0310 0.028 Uiso 1 1 calc R U . . .
H20B H 1.1705 0.1938 -0.0965 0.028 Uiso 1 1 calc R U . . .
C21 C 1.23868(4) 0.2143(2) -0.07589(6) 0.0243(3) Uani 1 1 d . . . . .
H21A H 1.2390 0.3622 -0.1014 0.029 Uiso 1 1 calc R U . . .
H21B H 1.2639 0.2221 -0.0358 0.029 Uiso 1 1 calc R U . . .
C22 C 1.24483(4) 0.0003(2) -0.11668(6) 0.0245(3) Uani 1 1 d . . . . .
H22A H 1.2202 -0.0021 -0.1575 0.029 Uiso 1 1 calc R U . . .
H22B H 1.2426 -0.1469 -0.0919 0.029 Uiso 1 1 calc R U . . .
C23 C 1.28847(4) -0.0048(2) -0.13525(7) 0.0267(3) Uani 1 1 d . . . . .
H23A H 1.2908 0.1414 -0.1604 0.032 Uiso 1 1 calc R U . . .
H23B H 1.3133 -0.0031 -0.0947 0.032 Uiso 1 1 calc R U . . .
C24 C 1.29324(5) -0.2216(3) -0.17579(7) 0.0343(3) Uani 1 1 d . . . . .
H24A H 1.2677 -0.2267 -0.2155 0.041 Uiso 1 1 calc R U . . .
H24B H 1.2921 -0.3675 -0.1499 0.041 Uiso 1 1 calc R U . . .
C25 C 1.33598(5) -0.2237(3) -0.19687(9) 0.0506(5) Uani 1 1 d . . . . .
H25A H 1.3369 -0.0830 -0.2240 0.076 Uiso 1 1 calc R U . . .
H25B H 1.3371 -0.3688 -0.2223 0.076 Uiso 1 1 calc R U . . .
H25C H 1.3615 -0.2206 -0.1579 0.076 Uiso 1 1 calc R U . . .
C26 C 0.80738(4) 0.8173(2) 0.30457(6) 0.0264(3) Uani 1 1 d . . . . .
H26A H 0.8083 0.9756 0.2841 0.032 Uiso 1 1 calc R U . . .
H26B H 0.8322 0.8080 0.3451 0.032 Uiso 1 1 calc R U . . .
C27 C 0.76359(4) 0.7849(3) 0.32088(7) 0.0287(3) Uani 1 1 d . . . . .
H27A H 0.7395 0.7877 0.2795 0.034 Uiso 1 1 calc R U . . .
H27B H 0.7590 0.9226 0.3477 0.034 Uiso 1 1 calc R U . . .
C28 C 0.75957(4) 0.5565(2) 0.35761(6) 0.0248(3) Uani 1 1 d . . . . .
H28A H 0.7847 0.5464 0.3977 0.030 Uiso 1 1 calc R U . . .
H28B H 0.7613 0.4173 0.3296 0.030 Uiso 1 1 calc R U . . .
C29 C 0.71593(4) 0.5476(2) 0.37667(7) 0.0276(3) Uani 1 1 d . . . . .
H29A H 0.7142 0.6899 0.4036 0.033 Uiso 1 1 calc R U . . .
H29B H 0.6911 0.5572 0.3362 0.033 Uiso 1 1 calc R U . . .
C30 C 0.70973(4) 0.3266(2) 0.41445(7) 0.0281(3) Uani 1 1 d . . . . .
H30A H 0.7343 0.3170 0.4552 0.034 Uiso 1 1 calc R U . . .
H30B H 0.7114 0.1837 0.3877 0.034 Uiso 1 1 calc R U . . .
C31 C 0.66580(4) 0.3230(3) 0.43245(7) 0.0294(3) Uani 1 1 d . . . . .
H31A H 0.6635 0.4704 0.4572 0.035 Uiso 1 1 calc R U . . .
H31B H 0.6412 0.3249 0.3915 0.035 Uiso 1 1 calc R U . . .
C32 C 0.65992(4) 0.1094(2) 0.47312(7) 0.0285(3) Uani 1 1 d . . . . .
H32A H 0.6839 0.1103 0.5147 0.034 Uiso 1 1 calc R U . . .
H32B H 0.6632 -0.0382 0.4490 0.034 Uiso 1 1 calc R U . . .
C33 C 0.61538(4) 0.1024(3) 0.48928(7) 0.0327(3) Uani 1 1 d . . . . .
H33A H 0.6123 0.2492 0.5137 0.039 Uiso 1 1 calc R U . . .
H33B H 0.5914 0.1031 0.4477 0.039 Uiso 1 1 calc R U . . .
C34 C 0.60922(4) -0.1119(3) 0.52933(7) 0.0301(3) Uani 1 1 d . . . . .
H34A H 0.6327 -0.1101 0.5715 0.036 Uiso 1 1 calc R U . . .
H34B H 0.6132 -0.2588 0.5055 0.036 Uiso 1 1 calc R U . . .
C35 C 0.56429(5) -0.1224(3) 0.54381(8) 0.0352(3) Uani 1 1 d . . . . .
H35A H 0.5606 0.0233 0.5683 0.042 Uiso 1 1 calc R U . . .
H35B H 0.5408 -0.1211 0.5017 0.042 Uiso 1 1 calc R U . . .
C36 C 0.55753(5) -0.3384(3) 0.58290(7) 0.0332(3) Uani 1 1 d . . . . .
H36A H 0.5807 -0.3387 0.6253 0.040 Uiso 1 1 calc R U . . .
H36B H 0.5616 -0.4843 0.5587 0.040 Uiso 1 1 calc R U . . .
C37 C 0.51243(5) -0.3498(3) 0.59650(8) 0.0363(3) Uani 1 1 d . . . . .
H37A H 0.5086 -0.2053 0.6214 0.044 Uiso 1 1 calc R U . . .
H37B H 0.4892 -0.3464 0.5541 0.044 Uiso 1 1 calc R U . . .
C38 C 0.50523(4) -0.5680(3) 0.63460(7) 0.0326(3) Uani 1 1 d . . . . .
H38A H 0.5286 -0.5725 0.6768 0.039 Uiso 1 1 calc R U . . .
H38B H 0.5087 -0.7126 0.6095 0.039 Uiso 1 1 calc R U . . .
C39 C 0.46010(4) -0.5768(3) 0.64878(7) 0.0338(3) Uani 1 1 d . . . . .
H39A H 0.4560 -0.4284 0.6719 0.041 Uiso 1 1 calc R U . . .
H39B H 0.4367 -0.5808 0.6066 0.041 Uiso 1 1 calc R U . . .
C40 C 0.45386(5) -0.7875(3) 0.68951(8) 0.0457(4) Uani 1 1 d . . . . .
H40A H 0.4772 -0.7836 0.7317 0.055 Uiso 1 1 calc R U . . .
H40B H 0.4579 -0.9360 0.6664 0.055 Uiso 1 1 calc R U . . .
C41 C 0.40887(5) -0.7957(4) 0.70359(9) 0.0574(5) Uani 1 1 d . . . . .
H41A H 0.4051 -0.6532 0.7284 0.086 Uiso 1 1 calc R U . . .
H41B H 0.4070 -0.9389 0.7293 0.086 Uiso 1 1 calc R U . . .
H41C H 0.3855 -0.8003 0.6621 0.086 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 C1 1.3621(13) . ?
O1 C18 1.4413(14) . ?
C1 C7 1.3930(17) . ?
C1 C2 1.4087(17) . ?
N1 C17 1.1504(16) . ?
O2 C14 1.3681(13) . ?
O2 C26 1.4274(15) . ?
C2 C3 1.3762(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4046(16) . ?
C3 H3 0.9500 . ?
C4 C10 1.3973(16) . ?
C4 C5 1.4583(16) . ?
C5 C6 1.3794(16) . ?
C5 C8 1.4155(15) . ?
C6 C7 1.3904(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.4170(16) . ?
C8 C17 1.4184(17) . ?
C9 C10 1.4102(16) . ?
C9 C11 1.4695(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.3920(16) . ?
C11 C16 1.4047(16) . ?
C12 C13 1.3885(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.3864(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3845(17) . ?
C15 C16 1.3806(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.5070(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5260(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.5198(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5187(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5195(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5165(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5195(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.5112(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5188(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5252(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5135(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5220(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5135(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5221(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.5108(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5185(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5118(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5155(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.5136(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5213(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.504(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.516(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C18 117.56(9) . . ?
O1 C1 C7 120.32(10) . . ?
O1 C1 C2 111.60(10) . . ?
C7 C1 C2 128.07(10) . . ?
C14 O2 C26 117.11(9) . . ?
C3 C2 C1 129.60(11) . . ?
C3 C2 H2 115.2 . . ?
C1 C2 H2 115.2 . . ?
C2 C3 C4 129.49(12) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C10 C4 C3 126.39(11) . . ?
C10 C4 C5 107.28(10) . . ?
C3 C4 C5 126.33(11) . . ?
C6 C5 C8 125.66(11) . . ?
C6 C5 C4 127.94(11) . . ?
C8 C5 C4 106.39(10) . . ?
C5 C6 C7 130.31(11) . . ?
C5 C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
C6 C7 C1 128.23(11) . . ?
C6 C7 H7 115.9 . . ?
C1 C7 H7 115.9 . . ?
C5 C8 C9 109.40(10) . . ?
C5 C8 C17 121.36(10) . . ?
C9 C8 C17 129.10(10) . . ?
C10 C9 C8 107.01(10) . . ?
C10 C9 C11 125.69(11) . . ?
C8 C9 C11 127.28(10) . . ?
C4 C10 C9 109.91(11) . . ?
C4 C10 H10 125.0 . . ?
C9 C10 H10 125.0 . . ?
C12 C11 C16 116.99(10) . . ?
C12 C11 C9 120.59(10) . . ?
C16 C11 C9 122.43(11) . . ?
C13 C12 C11 122.13(11) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 119.66(11) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O2 C14 C15 115.78(10) . . ?
O2 C14 C13 124.89(11) . . ?
C15 C14 C13 119.32(10) . . ?
C16 C15 C14 120.72(11) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 121.17(11) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N1 C17 C8 177.14(13) . . ?
O1 C18 C19 109.75(9) . . ?
O1 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
O1 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 109.04(10) . . ?
C18 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C21 C20 C19 114.57(10) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 112.40(10) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 114.99(10) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C24 C23 C22 113.21(11) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 113.65(12) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 108.03(10) . . ?
O2 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
O2 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 C28 115.05(11) . . ?
C26 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 111.51(10) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 114.72(11) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 113.35(11) . . ?
C29 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 114.16(11) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 C33 114.03(11) . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 114.18(11) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 114.15(11) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 114.53(11) . . ?
C36 C35 H35A 108.6 . . ?
C34 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C34 C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 114.35(11) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 114.53(12) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 114.26(12) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 114.17(12) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 114.03(13) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 O1 C1 C7 1.00(16) . . . . ?
C18 O1 C1 C2 -179.75(10) . . . . ?
O1 C1 C2 C3 -177.70(12) . . . . ?
C7 C1 C2 C3 1.5(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C10 179.56(12) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C10 C4 C5 C6 179.73(12) . . . . ?
C3 C4 C5 C6 0.7(2) . . . . ?
C10 C4 C5 C8 0.90(13) . . . . ?
C3 C4 C5 C8 -178.15(11) . . . . ?
C8 C5 C6 C7 179.72(12) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C5 C6 C7 C1 -1.0(2) . . . . ?
O1 C1 C7 C6 178.29(11) . . . . ?
C2 C1 C7 C6 -0.8(2) . . . . ?
C6 C5 C8 C9 -179.25(11) . . . . ?
C4 C5 C8 C9 -0.39(13) . . . . ?
C6 C5 C8 C17 -3.12(19) . . . . ?
C4 C5 C8 C17 175.75(11) . . . . ?
C5 C8 C9 C10 -0.27(13) . . . . ?
C17 C8 C9 C10 -176.01(12) . . . . ?
C5 C8 C9 C11 178.35(11) . . . . ?
C17 C8 C9 C11 2.6(2) . . . . ?
C3 C4 C10 C9 177.95(11) . . . . ?
C5 C4 C10 C9 -1.10(13) . . . . ?
C8 C9 C10 C4 0.86(13) . . . . ?
C11 C9 C10 C4 -177.79(11) . . . . ?
C10 C9 C11 C12 5.47(18) . . . . ?
C8 C9 C11 C12 -172.91(11) . . . . ?
C10 C9 C11 C16 -174.74(12) . . . . ?
C8 C9 C11 C16 6.89(18) . . . . ?
C16 C11 C12 C13 -0.30(18) . . . . ?
C9 C11 C12 C13 179.50(11) . . . . ?
C11 C12 C13 C14 -0.45(19) . . . . ?
C26 O2 C14 C15 172.93(11) . . . . ?
C26 O2 C14 C13 -7.11(17) . . . . ?
C12 C13 C14 O2 -179.32(11) . . . . ?
C12 C13 C14 C15 0.64(18) . . . . ?
O2 C14 C15 C16 179.89(11) . . . . ?
C13 C14 C15 C16 -0.08(18) . . . . ?
C14 C15 C16 C11 -0.70(19) . . . . ?
C12 C11 C16 C15 0.87(18) . . . . ?
C9 C11 C16 C15 -178.93(11) . . . . ?
C1 O1 C18 C19 -179.25(10) . . . . ?
O1 C18 C19 C20 174.62(10) . . . . ?
C18 C19 C20 C21 -179.36(10) . . . . ?
C19 C20 C21 C22 180.00(11) . . . . ?
C20 C21 C22 C23 -177.20(11) . . . . ?
C21 C22 C23 C24 179.87(11) . . . . ?
C22 C23 C24 C25 177.77(12) . . . . ?
C14 O2 C26 C27 179.52(10) . . . . ?
O2 C26 C27 C28 64.48(14) . . . . ?
C26 C27 C28 C29 175.58(11) . . . . ?
C27 C28 C29 C30 -179.10(11) . . . . ?
C28 C29 C30 C31 -179.78(11) . . . . ?
C29 C30 C31 C32 -177.17(12) . . . . ?
C30 C31 C32 C33 -178.24(12) . . . . ?
C31 C32 C33 C34 179.45(13) . . . . ?
C32 C33 C34 C35 -178.38(12) . . . . ?
C33 C34 C35 C36 179.02(13) . . . . ?
C34 C35 C36 C37 -179.27(13) . . . . ?
C35 C36 C37 C38 178.98(13) . . . . ?
C36 C37 C38 C39 179.32(13) . . . . ?
C37 C38 C39 C40 -177.12(14) . . . . ?
C38 C39 C40 C41 179.96(14) . . . . ?

_refine_diff_density_max         0.283
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.042

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s2909lm
_database_code_depnum_ccdc_archive 'CCDC 2215789'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'compound 16O-AzCN-PhO16'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H75 N O2'
_chemical_formula_sum            'C49 H75 N O2'
_chemical_formula_weight         710.10

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           1
_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'

_cell_length_a                   7.2017(4)
_cell_length_b                   15.2415(9)
_cell_length_c                   40.140(3)
_cell_angle_alpha                80.771(5)
_cell_angle_beta                 87.247(4)
_cell_angle_gamma                79.223(4)
_cell_volume                     4271.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    145(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      1.376
_cell_measurement_theta_max      24.999

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.065
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      145(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53692
_diffrn_reflns_av_unetI/netI     0.2010
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.376
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.895
_reflns_number_total             27012
_reflns_number_gt                9139
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.792
_reflns_Friedel_fraction_full    0.792

_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       'Bruker APEXII Software Suite 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite 2008'
_computing_data_reduction        'Bruker APEXII Software Suite 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_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)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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_abs_structure_details 
;
 Flack x determined using 2462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         27012
_refine_ls_number_parameters     1881
_refine_ls_number_restraints     1204
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1740
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.009
_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
O1A O 0.2854(11) 0.0153(6) 0.6719(2) 0.030(2) Uani 1 1 d . . . . .
N1A N 0.2687(12) 0.4531(6) 0.5790(3) 0.030(3) Uani 1 1 d . U . . .
C1A C 0.2038(16) 0.3429(9) 0.5409(4) 0.028(3) Uani 1 1 d . U . . .
O2A O 0.0853(10) 0.5080(5) 0.3974(2) 0.024(2) Uani 1 1 d . . . . .
C2A C 0.1886(15) 0.2521(9) 0.5475(4) 0.025(3) Uani 1 1 d . U . . .
C3A C 0.1509(14) 0.2281(8) 0.5174(3) 0.023(3) Uani 1 1 d . U . . .
H3A H 0.1359 0.1691 0.5146 0.028 Uiso 1 1 calc R U . . .
C4A C 0.1371(14) 0.3033(8) 0.4909(3) 0.022(3) Uani 1 1 d . U . . .
C5A C 0.1760(15) 0.3773(8) 0.5050(3) 0.024(3) Uani 1 1 d . U . . .
C6A C 0.1825(14) 0.4635(8) 0.4886(3) 0.028(3) Uani 1 1 d . U . . .
H6A H 0.2096 0.5033 0.5029 0.034 Uiso 1 1 calc R U . . .
C7A C 0.1575(14) 0.5016(9) 0.4562(3) 0.026(3) Uani 1 1 d . U . . .
H7A H 0.1730 0.5628 0.4507 0.031 Uiso 1 1 calc R U . . .
C8A C 0.1111(15) 0.4607(8) 0.4296(3) 0.018(3) Uani 1 1 d . U . . .
C9A C 0.0816(14) 0.3727(8) 0.4304(3) 0.020(3) Uani 1 1 d . U . . .
H9A H 0.0489 0.3578 0.4096 0.025 Uiso 1 1 calc R U . . .
C10A C 0.0940(15) 0.3040(8) 0.4579(3) 0.027(3) Uani 1 1 d . U . . .
H10A H 0.0685 0.2484 0.4531 0.032 Uiso 1 1 calc R U . . .
C11A C 0.2114(15) 0.1921(9) 0.5803(3) 0.026(3) Uani 1 1 d . U . . .
C12A C 0.2784(15) 0.2151(8) 0.6086(3) 0.021(3) Uani 1 1 d . U . . .
H12A H 0.3119 0.2729 0.6075 0.025 Uiso 1 1 calc R U . . .
C13A C 0.2981(14) 0.1554(8) 0.6389(3) 0.022(3) Uani 1 1 d . U . . .
H13A H 0.3391 0.1741 0.6583 0.027 Uiso 1 1 calc R U . . .
C14A C 0.2581(16) 0.0673(9) 0.6412(4) 0.028(4) Uani 1 1 d . U . . .
C15A C 0.1855(15) 0.0433(8) 0.6130(3) 0.024(3) Uani 1 1 d . U . . .
H15A H 0.1485 -0.0138 0.6143 0.029 Uiso 1 1 calc R U . . .
C16A C 0.1676(15) 0.1038(9) 0.5827(3) 0.029(3) Uani 1 1 d . U . . .
H16A H 0.1251 0.0857 0.5633 0.035 Uiso 1 1 calc R U . . .
C17A C 0.2458(17) -0.0745(9) 0.6742(3) 0.033(4) Uani 1 1 d . U . . .
H17A H 0.3177 -0.1058 0.6565 0.040 Uiso 1 1 calc R U . . .
H17B H 0.1093 -0.0722 0.6712 0.040 Uiso 1 1 calc R U . . .
C18A C 0.3045(17) -0.1230(9) 0.7085(3) 0.033(4) Uani 1 1 d . U . . .
H18A H 0.2439 -0.0863 0.7256 0.039 Uiso 1 1 calc R U . . .
H18B H 0.4431 -0.1291 0.7102 0.039 Uiso 1 1 calc R U . . .
C19A C 0.2518(17) -0.2168(9) 0.7162(4) 0.037(4) Uani 1 1 d . U . . .
H19A H 0.1131 -0.2106 0.7145 0.044 Uiso 1 1 calc R U . . .
H19B H 0.3118 -0.2533 0.6989 0.044 Uiso 1 1 calc R U . . .
C20A C 0.3123(17) -0.2668(9) 0.7511(4) 0.040(4) Uani 1 1 d . U . . .
H20A H 0.2626 -0.2278 0.7682 0.048 Uiso 1 1 calc R U . . .
H20B H 0.4520 -0.2785 0.7520 0.048 Uiso 1 1 calc R U . . .
C21A C 0.2426(17) -0.3565(9) 0.7600(4) 0.042(4) Uani 1 1 d . U . . .
H21A H 0.2883 -0.3942 0.7423 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1027 -0.3443 0.7596 0.051 Uiso 1 1 calc R U . . .
C22A C 0.3065(17) -0.4107(9) 0.7946(4) 0.039(4) Uani 1 1 d . U . . .
H22A H 0.4463 -0.4254 0.7946 0.047 Uiso 1 1 calc R U . . .
H22B H 0.2654 -0.3722 0.8122 0.047 Uiso 1 1 calc R U . . .
C23A C 0.2289(17) -0.4979(9) 0.8036(4) 0.040(4) Uani 1 1 d . U . . .
H23A H 0.2708 -0.5367 0.7861 0.049 Uiso 1 1 calc R U . . .
H23B H 0.0891 -0.4833 0.8035 0.049 Uiso 1 1 calc R U . . .
C24A C 0.2922(18) -0.5507(9) 0.8381(4) 0.042(4) Uani 1 1 d . U . . .
H24A H 0.2457 -0.5127 0.8557 0.050 Uiso 1 1 calc R U . . .
H24B H 0.4321 -0.5628 0.8386 0.050 Uiso 1 1 calc R U . . .
C25A C 0.2218(18) -0.6408(9) 0.8469(4) 0.042(4) Uani 1 1 d . U . . .
H25A H 0.0820 -0.6287 0.8461 0.051 Uiso 1 1 calc R U . . .
H25B H 0.2701 -0.6791 0.8296 0.051 Uiso 1 1 calc R U . . .
C26A C 0.2810(17) -0.6921(9) 0.8810(4) 0.039(4) Uani 1 1 d . U . . .
H26A H 0.2347 -0.6536 0.8984 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4208 -0.7055 0.8817 0.047 Uiso 1 1 calc R U . . .
C27A C 0.2061(17) -0.7812(9) 0.8896(4) 0.039(4) Uani 1 1 d . U . . .
H27A H 0.0662 -0.7674 0.8893 0.047 Uiso 1 1 calc R U . . .
H27B H 0.2498 -0.8188 0.8719 0.047 Uiso 1 1 calc R U . . .
C28A C 0.2677(18) -0.8360(10) 0.9239(4) 0.048(4) Uani 1 1 d . U . . .
H28A H 0.4075 -0.8504 0.9243 0.057 Uiso 1 1 calc R U . . .
H28B H 0.2241 -0.7987 0.9418 0.057 Uiso 1 1 calc R U . . .
C29A C 0.1920(17) -0.9224(9) 0.9316(4) 0.038(4) Uani 1 1 d . U . . .
H29A H 0.2352 -0.9590 0.9135 0.046 Uiso 1 1 calc R U . . .
H29B H 0.0522 -0.9075 0.9310 0.046 Uiso 1 1 calc R U . . .
C30A C 0.2500(18) -0.9804(9) 0.9658(4) 0.040(4) Uani 1 1 d . U . . .
H30A H 0.3897 -0.9940 0.9668 0.048 Uiso 1 1 calc R U . . .
H30B H 0.2020 -0.9453 0.9841 0.048 Uiso 1 1 calc R U . . .
C31A C 0.1758(17) -1.0685(9) 0.9717(4) 0.037(4) Uani 1 1 d . U . . .
H31A H 0.2240 -1.1041 0.9535 0.045 Uiso 1 1 calc R U . . .
H31B H 0.0360 -1.0553 0.9708 0.045 Uiso 1 1 calc R U . . .
C32A C 0.237(2) -1.1246(10) 1.0060(4) 0.055(5) Uani 1 1 d . U . . .
H32A H 0.1750 -1.0931 1.0242 0.083 Uiso 1 1 calc R U . . .
H32B H 0.3743 -1.1325 1.0079 0.083 Uiso 1 1 calc R U . . .
H32C H 0.1998 -1.1839 1.0079 0.083 Uiso 1 1 calc R U . . .
C33A C 0.1141(15) 0.6012(8) 0.3915(3) 0.018(3) Uani 1 1 d . U . . .
H33A H 0.2465 0.6034 0.3964 0.022 Uiso 1 1 calc R U . . .
H33B H 0.0297 0.6367 0.4067 0.022 Uiso 1 1 calc R U . . .
C34A C 0.0718(15) 0.6407(8) 0.3556(3) 0.019(3) Uani 1 1 d . U . . .
H34A H -0.0650 0.6467 0.3516 0.023 Uiso 1 1 calc R U . . .
H34B H 0.1422 0.6002 0.3404 0.023 Uiso 1 1 calc R U . . .
C35A C 0.1288(15) 0.7327(8) 0.3477(3) 0.017(3) Uani 1 1 d . U . . .
H35A H 0.2676 0.7248 0.3498 0.020 Uiso 1 1 calc R U . . .
H35B H 0.0699 0.7697 0.3649 0.020 Uiso 1 1 calc R U . . .
C36A C 0.0741(14) 0.7843(8) 0.3129(3) 0.013(3) Uani 1 1 d . U . . .
H36A H -0.0652 0.7950 0.3110 0.015 Uiso 1 1 calc R U . . .
H36B H 0.1298 0.7472 0.2956 0.015 Uiso 1 1 calc R U . . .
C37A C 0.1420(15) 0.8754(8) 0.3063(3) 0.016(3) Uani 1 1 d . U . . .
H37A H 0.0857 0.9127 0.3235 0.020 Uiso 1 1 calc R U . . .
H37B H 0.2812 0.8647 0.3083 0.020 Uiso 1 1 calc R U . . .
C38A C 0.0869(15) 0.9268(7) 0.2710(3) 0.016(3) Uani 1 1 d . U . . .
H38A H -0.0525 0.9400 0.2692 0.019 Uiso 1 1 calc R U . . .
H38B H 0.1390 0.8888 0.2537 0.019 Uiso 1 1 calc R U . . .
C39A C 0.1643(15) 1.0164(8) 0.2644(3) 0.015(3) Uani 1 1 d . U . . .
H39A H 0.3038 1.0029 0.2659 0.018 Uiso 1 1 calc R U . . .
H39B H 0.1142 1.0536 0.2821 0.018 Uiso 1 1 calc R U . . .
C40A C 0.1074(14) 1.0709(7) 0.2291(3) 0.014(3) Uani 1 1 d . U . . .
H40A H 0.1558 1.0329 0.2116 0.017 Uiso 1 1 calc R U . . .
H40B H -0.0322 1.0846 0.2279 0.017 Uiso 1 1 calc R U . . .
C41A C 0.1822(15) 1.1582(8) 0.2216(3) 0.017(3) Uani 1 1 d . U . . .
H41A H 0.3220 1.1446 0.2222 0.021 Uiso 1 1 calc R U . . .
H41B H 0.1361 1.1957 0.2393 0.021 Uiso 1 1 calc R U . . .
C42A C 0.1217(14) 1.2113(7) 0.1873(3) 0.012(3) Uani 1 1 d . U . . .
H42A H -0.0182 1.2239 0.1866 0.015 Uiso 1 1 calc R U . . .
H42B H 0.1691 1.1737 0.1697 0.015 Uiso 1 1 calc R U . . .
C43A C 0.1934(15) 1.3007(8) 0.1792(3) 0.018(3) Uani 1 1 d . U . . .
H43A H 0.3333 1.2883 0.1797 0.021 Uiso 1 1 calc R U . . .
H43B H 0.1466 1.3383 0.1969 0.021 Uiso 1 1 calc R U . . .
C44A C 0.1298(15) 1.3539(8) 0.1446(3) 0.019(3) Uani 1 1 d . U . . .
H44A H 0.1730 1.3155 0.1270 0.023 Uiso 1 1 calc R U . . .
H44B H -0.0101 1.3680 0.1444 0.023 Uiso 1 1 calc R U . . .
C45A C 0.2061(15) 1.4417(8) 0.1359(3) 0.020(3) Uani 1 1 d . U . . .
H45A H 0.1632 1.4799 0.1535 0.024 Uiso 1 1 calc R U . . .
H45B H 0.3459 1.4275 0.1361 0.024 Uiso 1 1 calc R U . . .
C46A C 0.1437(16) 1.4943(8) 0.1020(3) 0.025(3) Uani 1 1 d . U . . .
H46A H 0.0039 1.5087 0.1017 0.030 Uiso 1 1 calc R U . . .
H46B H 0.1871 1.4565 0.0842 0.030 Uiso 1 1 calc R U . . .
C47A C 0.2223(18) 1.5823(9) 0.0940(4) 0.040(4) Uani 1 1 d . U . . .
H47A H 0.3618 1.5682 0.0954 0.047 Uiso 1 1 calc R U . . .
H47B H 0.1734 1.6216 0.1110 0.047 Uiso 1 1 calc R U . . .
C48A C 0.167(2) 1.6333(10) 0.0585(4) 0.058(5) Uani 1 1 d . U . . .
H48A H 0.0289 1.6440 0.0566 0.087 Uiso 1 1 calc R U . . .
H48B H 0.2254 1.5969 0.0415 0.087 Uiso 1 1 calc R U . . .
H48C H 0.2104 1.6913 0.0550 0.087 Uiso 1 1 calc R U . . .
C49A C 0.2428(16) 0.4026(9) 0.5627(3) 0.029(3) Uani 1 1 d . U . . .
O1B O 0.2252(10) 1.1695(5) 0.3457(2) 0.027(2) Uani 1 1 d . U . . .
N1B N 0.2154(13) 0.7334(7) 0.4405(3) 0.036(3) Uani 1 1 d . . . . .
C1B C 0.3003(17) 0.8478(9) 0.4755(4) 0.051(4) Uani 1 1 d D U . . .
O2B O 0.4075(10) 0.6799(5) 0.62017(19) 0.031(2) Uani 1 1 d . . . . .
C2B C 0.335(2) 0.9353(10) 0.4700(4) 0.077(5) Uani 1 1 d D U . . .
C3B C 0.3929(16) 0.9611(8) 0.4969(4) 0.049(4) Uani 1 1 d D U . . .
H3B H 0.4308 1.0167 0.4984 0.058 Uiso 1 1 calc R U . . .
C4B C 0.3858(19) 0.8819(10) 0.5250(4) 0.067(5) Uani 1 1 d D U . . .
C5B C 0.336(2) 0.8145(11) 0.5125(4) 0.070(5) Uani 1 1 d D U . . .
C6B C 0.3098(15) 0.7343(9) 0.5292(4) 0.036(4) Uani 1 1 d . U . . .
H6B H 0.2691 0.6982 0.5148 0.043 Uiso 1 1 calc R U . . .
C7B C 0.3268(15) 0.6917(8) 0.5612(3) 0.027(3) Uani 1 1 d . U . . .
H7B H 0.2921 0.6337 0.5659 0.032 Uiso 1 1 calc R U . . .
C8B C 0.3912(14) 0.7249(8) 0.5884(3) 0.024(3) Uani 1 1 d . U . . .
C9B C 0.4382(13) 0.8134(7) 0.5860(3) 0.026(3) Uani 1 1 d . U . . .
H9B H 0.4758 0.8299 0.6061 0.031 Uiso 1 1 calc R U . . .
C10B C 0.4340(15) 0.8755(8) 0.5576(3) 0.037(3) Uani 1 1 d . U . . .
H10B H 0.4757 0.9283 0.5617 0.044 Uiso 1 1 calc R U . . .
C11B C 0.3187(16) 0.9907(10) 0.4384(3) 0.051(4) Uani 1 1 d . U . . .
C12B C 0.2547(15) 0.9641(9) 0.4069(4) 0.031(4) Uani 1 1 d . U . . .
H12B H 0.2286 0.9051 0.4072 0.037 Uiso 1 1 calc R U . . .
C13B C 0.2337(14) 1.0272(8) 0.3771(3) 0.020(3) Uani 1 1 d . U . . .
H13B H 0.1971 1.0097 0.3570 0.024 Uiso 1 1 calc R U . . .
C14B C 0.2653(14) 1.1137(7) 0.3764(3) 0.019(3) Uani 1 1 d . U . . .
C15B C 0.3274(13) 1.1448(7) 0.4040(3) 0.020(3) Uani 1 1 d . U . . .
H15B H 0.3502 1.2049 0.4019 0.024 Uiso 1 1 calc R U . . .
C16B C 0.3559(15) 1.0864(9) 0.4350(3) 0.041(4) Uani 1 1 d . U . . .
H16B H 0.3987 1.1071 0.4538 0.049 Uiso 1 1 calc R U . . .
C17B C 0.2474(15) 1.2623(7) 0.3417(3) 0.023(3) Uani 1 1 d . U . . .
H17C H 0.3812 1.2658 0.3448 0.027 Uiso 1 1 calc R U . . .
H17D H 0.1690 1.2933 0.3588 0.027 Uiso 1 1 calc R U . . .
C18B C 0.1864(15) 1.3066(7) 0.3070(3) 0.016(3) Uani 1 1 d . U . . .
H18C H 0.0482 1.3111 0.3052 0.019 Uiso 1 1 calc R U . . .
H18D H 0.2497 1.2692 0.2902 0.019 Uiso 1 1 calc R U . . .
C19B C 0.2366(14) 1.4013(7) 0.2991(3) 0.021(3) Uani 1 1 d . U . . .
H19C H 0.1758 1.4376 0.3164 0.025 Uiso 1 1 calc R U . . .
H19D H 0.3751 1.3961 0.3007 0.025 Uiso 1 1 calc R U . . .
C20B C 0.1759(15) 1.4500(8) 0.2649(3) 0.016(3) Uani 1 1 d . U . . .
H20C H 0.0366 1.4583 0.2638 0.019 Uiso 1 1 calc R U . . .
H20D H 0.2309 1.4121 0.2478 0.019 Uiso 1 1 calc R U . . .
C21B C 0.2354(13) 1.5427(7) 0.2562(3) 0.016(3) Uani 1 1 d . U . . .
H21C H 0.1786 1.5807 0.2732 0.019 Uiso 1 1 calc R U . . .
H21D H 0.3745 1.5342 0.2579 0.019 Uiso 1 1 calc R U . . .
C22B C 0.1791(14) 1.5926(7) 0.2216(3) 0.015(3) Uani 1 1 d . U . . .
H22C H 0.0396 1.6031 0.2200 0.018 Uiso 1 1 calc R U . . .
H22D H 0.2328 1.5543 0.2045 0.018 Uiso 1 1 calc R U . . .
C23B C 0.2446(13) 1.6825(6) 0.2133(2) 0.014(3) Uani 1 1 d . U . . .
H23C H 0.1925 1.7201 0.2307 0.016 Uiso 1 1 calc R U . . .
H23D H 0.3841 1.6716 0.2147 0.016 Uiso 1 1 calc R U . . .
C24B C 0.1885(14) 1.7351(7) 0.1791(3) 0.014(3) Uani 1 1 d . U . . .
H24C H 0.0489 1.7473 0.1779 0.017 Uiso 1 1 calc R U . . .
H24D H 0.2380 1.6970 0.1617 0.017 Uiso 1 1 calc R U . . .
C25B C 0.2578(14) 1.8246(7) 0.1704(3) 0.021(3) Uani 1 1 d . U . . .
H25C H 0.2078 1.8628 0.1877 0.026 Uiso 1 1 calc R U . . .
H25D H 0.3974 1.8124 0.1717 0.026 Uiso 1 1 calc R U . . .
C26B C 0.2040(15) 1.8767(8) 0.1365(3) 0.018(3) Uani 1 1 d . U . . .
H26C H 0.0645 1.8881 0.1350 0.021 Uiso 1 1 calc R U . . .
H26D H 0.2558 1.8390 0.1191 0.021 Uiso 1 1 calc R U . . .
C27B C 0.2714(14) 1.9668(7) 0.1283(3) 0.021(3) Uani 1 1 d . U . . .
H27C H 0.2190 2.0045 0.1456 0.026 Uiso 1 1 calc R U . . .
H27D H 0.4108 1.9553 0.1300 0.026 Uiso 1 1 calc R U . . .
C28B C 0.2187(15) 2.0203(8) 0.0938(3) 0.018(3) Uani 1 1 d . U . . .
H28C H 0.2754 1.9837 0.0764 0.022 Uiso 1 1 calc R U . . .
H28D H 0.0796 2.0301 0.0918 0.022 Uiso 1 1 calc R U . . .
C29B C 0.2807(15) 2.1105(7) 0.0867(3) 0.024(3) Uani 1 1 d . U . . .
H29C H 0.2222 2.1476 0.1039 0.029 Uiso 1 1 calc R U . . .
H29D H 0.4195 2.1009 0.0892 0.029 Uiso 1 1 calc R U . . .
C30B C 0.2307(16) 2.1627(8) 0.0522(3) 0.025(3) Uani 1 1 d . U . . .
H30C H 0.0916 2.1739 0.0500 0.030 Uiso 1 1 calc R U . . .
H30D H 0.2866 2.1252 0.0350 0.030 Uiso 1 1 calc R U . . .
C31B C 0.2981(15) 2.2526(7) 0.0451(3) 0.034(3) Uani 1 1 d . U . . .
H31C H 0.4372 2.2410 0.0473 0.041 Uiso 1 1 calc R U . . .
H31D H 0.2432 2.2894 0.0626 0.041 Uiso 1 1 calc R U . . .
C32B C 0.2487(19) 2.3079(10) 0.0104(4) 0.050(4) Uani 1 1 d . U . . .
H32D H 0.1116 2.3186 0.0075 0.075 Uiso 1 1 calc R U . . .
H32E H 0.3118 2.2747 -0.0072 0.075 Uiso 1 1 calc R U . . .
H32F H 0.2912 2.3660 0.0086 0.075 Uiso 1 1 calc R U . . .
C33B C 0.3634(16) 0.5916(9) 0.6248(3) 0.035(4) Uani 1 1 d . U . . .
H33C H 0.4424 0.5546 0.6094 0.042 Uiso 1 1 calc R U . . .
H33D H 0.2289 0.5948 0.6197 0.042 Uiso 1 1 calc R U . . .
C34B C 0.4022(16) 0.5493(7) 0.6613(3) 0.034(3) Uani 1 1 d . U . . .
H34C H 0.3298 0.5890 0.6765 0.041 Uiso 1 1 calc R U . . .
H34D H 0.5384 0.5434 0.6658 0.041 Uiso 1 1 calc R U . . .
C35B C 0.3459(18) 0.4556(10) 0.6688(4) 0.044(4) Uani 1 1 d . U . . .
H35C H 0.2083 0.4627 0.6653 0.053 Uiso 1 1 calc R U . . .
H35D H 0.4120 0.4179 0.6524 0.053 Uiso 1 1 calc R U . . .
C36B C 0.3904(16) 0.4063(8) 0.7040(3) 0.037(3) Uani 1 1 d . U . . .
H36C H 0.5278 0.3992 0.7075 0.045 Uiso 1 1 calc R U . . .
H36D H 0.3239 0.4437 0.7205 0.045 Uiso 1 1 calc R U . . .
C37B C 0.3354(17) 0.3154(9) 0.7109(4) 0.041(4) Uani 1 1 d . U . . .
H37C H 0.3997 0.2793 0.6938 0.049 Uiso 1 1 calc R U . . .
H37D H 0.1976 0.3234 0.7074 0.049 Uiso 1 1 calc R U . . .
C38B C 0.3788(16) 0.2615(8) 0.7453(3) 0.040(4) Uani 1 1 d . U . . .
H38C H 0.5169 0.2522 0.7486 0.047 Uiso 1 1 calc R U . . .
H38D H 0.3168 0.2981 0.7624 0.047 Uiso 1 1 calc R U . . .
C39B C 0.3196(17) 0.1712(9) 0.7523(4) 0.039(4) Uani 1 1 d . U . . .
H39C H 0.3791 0.1347 0.7350 0.047 Uiso 1 1 calc R U . . .
H39D H 0.1809 0.1802 0.7498 0.047 Uiso 1 1 calc R U . . .
C40B C 0.3704(16) 0.1180(8) 0.7870(3) 0.043(4) Uani 1 1 d . U . . .
H40C H 0.3123 0.1551 0.8042 0.051 Uiso 1 1 calc R U . . .
H40D H 0.5092 0.1087 0.7893 0.051 Uiso 1 1 calc R U . . .
C41B C 0.3096(18) 0.0262(9) 0.7949(4) 0.039(4) Uani 1 1 d . U . . .
H41C H 0.1710 0.0353 0.7922 0.047 Uiso 1 1 calc R U . . .
H41D H 0.3696 -0.0114 0.7780 0.047 Uiso 1 1 calc R U . . .
C42B C 0.3571(17) -0.0249(8) 0.8293(3) 0.044(4) Uani 1 1 d . U . . .
H42C H 0.3007 0.0136 0.8462 0.053 Uiso 1 1 calc R U . . .
H42D H 0.4960 -0.0358 0.8317 0.053 Uiso 1 1 calc R U . . .
C43B C 0.2913(17) -0.1143(9) 0.8375(4) 0.037(4) Uani 1 1 d . U . . .
H43C H 0.3437 -0.1521 0.8201 0.045 Uiso 1 1 calc R U . . .
H43D H 0.1518 -0.1033 0.8360 0.045 Uiso 1 1 calc R U . . .
C44B C 0.3475(16) -0.1673(8) 0.8723(3) 0.038(3) Uani 1 1 d . U . . .
H44C H 0.4870 -0.1784 0.8737 0.045 Uiso 1 1 calc R U . . .
H44D H 0.2955 -0.1294 0.8896 0.045 Uiso 1 1 calc R U . . .
C45B C 0.2822(17) -0.2556(9) 0.8805(4) 0.037(4) Uani 1 1 d . U . . .
H45C H 0.3364 -0.2935 0.8633 0.045 Uiso 1 1 calc R U . . .
H45D H 0.1431 -0.2442 0.8784 0.045 Uiso 1 1 calc R U . . .
C46B C 0.3320(16) -0.3092(8) 0.9152(3) 0.044(4) Uani 1 1 d . U . . .
H46C H 0.4711 -0.3208 0.9173 0.053 Uiso 1 1 calc R U . . .
H46D H 0.2776 -0.2715 0.9324 0.053 Uiso 1 1 calc R U . . .
C47B C 0.2653(18) -0.3973(9) 0.9229(4) 0.043(4) Uani 1 1 d . U . . .
H47C H 0.3266 -0.4363 0.9065 0.052 Uiso 1 1 calc R U . . .
H47D H 0.1275 -0.3859 0.9191 0.052 Uiso 1 1 calc R U . . .
C48B C 0.302(2) -0.4487(10) 0.9580(4) 0.073(5) Uani 1 1 d . U . . .
H48D H 0.2402 -0.4115 0.9746 0.110 Uiso 1 1 calc R U . . .
H48E H 0.4385 -0.4632 0.9618 0.110 Uiso 1 1 calc R U . . .
H48F H 0.2512 -0.5048 0.9604 0.110 Uiso 1 1 calc R U . . .
C49B C 0.2509(16) 0.7879(8) 0.4540(3) 0.022(3) Uani 1 1 d . U . . .
O1C O 0.6472(10) 0.9768(5) 0.3289(2) 0.019(2) Uani 1 1 d . U . . .
N1C N 0.5910(12) 0.5492(6) 0.4231(3) 0.036(3) Uani 1 1 d . . . . .
C1C C 0.6972(15) 0.6531(8) 0.4601(3) 0.024(3) Uani 1 1 d . U . . .
O2C O 0.8198(10) 0.4872(5) 0.6031(2) 0.028(2) Uani 1 1 d . . . . .
C2C C 0.7351(14) 0.7411(8) 0.4533(3) 0.018(3) Uani 1 1 d . U . . .
C3C C 0.7898(14) 0.7647(8) 0.4839(3) 0.027(3) Uani 1 1 d . U . . .
H3C H 0.8202 0.8212 0.4865 0.033 Uiso 1 1 calc R U . . .
C4C C 0.7911(15) 0.6902(9) 0.5093(3) 0.030(3) Uani 1 1 d . U . . .
C5C C 0.7275(15) 0.6194(8) 0.4949(3) 0.023(3) Uani 1 1 d . U . . .
C6C C 0.7098(15) 0.5364(9) 0.5114(3) 0.031(3) Uani 1 1 d . U . . .
H6C H 0.6722 0.4983 0.4975 0.038 Uiso 1 1 calc R U . . .
C7C C 0.7368(14) 0.4954(8) 0.5457(3) 0.028(3) Uani 1 1 d . U . . .
H7C H 0.7111 0.4359 0.5516 0.034 Uiso 1 1 calc R U . . .
C8C C 0.7965(16) 0.5336(9) 0.5713(4) 0.030(4) Uani 1 1 d . U . . .
C9C C 0.8425(15) 0.6203(9) 0.5709(3) 0.029(3) Uani 1 1 d . U . . .
H9C H 0.8817 0.6333 0.5916 0.034 Uiso 1 1 calc R U . . .
C10C C 0.8355(15) 0.6875(9) 0.5432(3) 0.031(3) Uani 1 1 d . U . . .
H10C H 0.8666 0.7421 0.5479 0.037 Uiso 1 1 calc R U . . .
C11C C 0.7149(15) 0.8017(8) 0.4207(3) 0.020(3) Uani 1 1 d . U . . .
C12C C 0.6320(15) 0.7807(8) 0.3923(3) 0.025(3) Uani 1 1 d . U . . .
H12C H 0.5903 0.7246 0.3937 0.030 Uiso 1 1 calc R U . . .
C13C C 0.6118(15) 0.8413(8) 0.3628(3) 0.026(3) Uani 1 1 d . U . . .
H13C H 0.5513 0.8278 0.3442 0.031 Uiso 1 1 calc R U . . .
C14C C 0.6779(15) 0.9212(8) 0.3598(3) 0.018(3) Uani 1 1 d . U . . .
C15C C 0.7646(14) 0.9420(8) 0.3864(3) 0.025(3) Uani 1 1 d . U . . .
H15C H 0.8125 0.9967 0.3841 0.030 Uiso 1 1 calc R U . . .
C16C C 0.7827(14) 0.8825(8) 0.4171(3) 0.026(3) Uani 1 1 d . U . . .
H16C H 0.8417 0.8975 0.4356 0.031 Uiso 1 1 calc R U . . .
C17C C 0.7016(15) 1.0647(8) 0.3243(3) 0.015(3) Uani 1 1 d . U . . .
H17E H 0.8406 1.0576 0.3259 0.018 Uiso 1 1 calc R U . . .
H17F H 0.6419 1.0992 0.3421 0.018 Uiso 1 1 calc R U . . .
C18C C 0.6383(15) 1.1144(8) 0.2901(3) 0.016(3) Uani 1 1 d . U . . .
H18E H 0.4987 1.1243 0.2892 0.019 Uiso 1 1 calc R U . . .
H18F H 0.6907 1.0772 0.2726 0.019 Uiso 1 1 calc R U . . .
C19C C 0.7037(14) 1.2057(7) 0.2826(3) 0.011(3) Uani 1 1 d . U . . .
H19E H 0.6509 1.2426 0.3002 0.014 Uiso 1 1 calc R U . . .
H19F H 0.8433 1.1954 0.2838 0.014 Uiso 1 1 calc R U . . .
C20C C 0.6438(14) 1.2579(7) 0.2482(3) 0.012(3) Uani 1 1 d . U . . .
H20E H 0.5041 1.2693 0.2473 0.015 Uiso 1 1 calc R U . . .
H20F H 0.6937 1.2201 0.2307 0.015 Uiso 1 1 calc R U . . .
C21C C 0.7124(14) 1.3484(7) 0.2399(3) 0.011(3) Uani 1 1 d . U . . .
H21E H 0.6623 1.3863 0.2573 0.014 Uiso 1 1 calc R U . . .
H21F H 0.8521 1.3371 0.2408 0.014 Uiso 1 1 calc R U . . .
C22C C 0.6514(14) 1.3994(7) 0.2055(3) 0.012(3) Uani 1 1 d . U . . .
H22E H 0.5117 1.4107 0.2046 0.014 Uiso 1 1 calc R U . . .
H22F H 0.7014 1.3614 0.1881 0.014 Uiso 1 1 calc R U . . .
C23C C 0.7205(14) 1.4907(8) 0.1971(3) 0.013(3) Uani 1 1 d . U . . .
H23E H 0.6712 1.5285 0.2146 0.016 Uiso 1 1 calc R U . . .
H23F H 0.8603 1.4794 0.1978 0.016 Uiso 1 1 calc R U . . .
C24C C 0.6591(15) 1.5423(7) 0.1628(3) 0.015(3) Uani 1 1 d . U . . .
H24E H 0.5192 1.5551 0.1623 0.018 Uiso 1 1 calc R U . . .
H24F H 0.7053 1.5039 0.1454 0.018 Uiso 1 1 calc R U . . .
C25C C 0.7311(15) 1.6308(8) 0.1541(3) 0.018(3) Uani 1 1 d . U . . .
H25E H 0.8709 1.6178 0.1547 0.022 Uiso 1 1 calc R U . . .
H25F H 0.6850 1.6690 0.1716 0.022 Uiso 1 1 calc R U . . .
C26C C 0.6709(15) 1.6842(8) 0.1196(3) 0.017(3) Uani 1 1 d . U . . .
H26E H 0.7176 1.6463 0.1020 0.020 Uiso 1 1 calc R U . . .
H26F H 0.5311 1.6974 0.1189 0.020 Uiso 1 1 calc R U . . .
C27C C 0.7434(15) 1.7717(8) 0.1116(3) 0.017(3) Uani 1 1 d . U . . .
H27E H 0.8832 1.7583 0.1123 0.020 Uiso 1 1 calc R U . . .
H27F H 0.6971 1.8092 0.1293 0.020 Uiso 1 1 calc R U . . .
C28C C 0.6851(16) 1.8261(8) 0.0774(3) 0.024(3) Uani 1 1 d . U . . .
H28E H 0.5454 1.8391 0.0763 0.028 Uiso 1 1 calc R U . . .
H28F H 0.7338 1.7895 0.0595 0.028 Uiso 1 1 calc R U . . .
C29C C 0.7588(16) 1.9151(8) 0.0705(3) 0.026(3) Uani 1 1 d . U . . .
H29E H 0.8983 1.9020 0.0719 0.031 Uiso 1 1 calc R U . . .
H29F H 0.7088 1.9519 0.0883 0.031 Uiso 1 1 calc R U . . .
C30C C 0.7031(16) 1.9703(8) 0.0359(3) 0.028(3) Uani 1 1 d . U . . .
H30E H 0.5637 1.9822 0.0342 0.034 Uiso 1 1 calc R U . . .
H30F H 0.7559 1.9342 0.0181 0.034 Uiso 1 1 calc R U . . .
C31C C 0.7736(17) 2.0610(8) 0.0294(3) 0.033(4) Uani 1 1 d . U . . .
H31E H 0.9130 2.0484 0.0313 0.040 Uiso 1 1 calc R U . . .
H31F H 0.7215 2.0962 0.0475 0.040 Uiso 1 1 calc R U . . .
C32C C 0.7226(18) 2.1204(10) -0.0049(3) 0.048(4) Uani 1 1 d . U . . .
H32G H 0.5852 2.1403 -0.0060 0.072 Uiso 1 1 calc R U . . .
H32H H 0.7662 2.0854 -0.0232 0.072 Uiso 1 1 calc R U . . .
H32I H 0.7839 2.1734 -0.0074 0.072 Uiso 1 1 calc R U . . .
C33C C 0.7926(17) 0.3935(9) 0.6084(4) 0.029(4) Uani 1 1 d . U . . .
H33E H 0.8737 0.3595 0.5924 0.034 Uiso 1 1 calc R U . . .
H33F H 0.6592 0.3910 0.6045 0.034 Uiso 1 1 calc R U . . .
C34C C 0.8447(17) 0.3517(9) 0.6446(4) 0.039(4) Uani 1 1 d . U . . .
H34E H 0.9805 0.3504 0.6480 0.047 Uiso 1 1 calc R U . . .
H34F H 0.7699 0.3882 0.6605 0.047 Uiso 1 1 calc R U . . .
C35C C 0.8034(18) 0.2562(9) 0.6508(4) 0.038(4) Uani 1 1 d . U . . .
H35E H 0.6679 0.2585 0.6468 0.045 Uiso 1 1 calc R U . . .
H35F H 0.8783 0.2207 0.6346 0.045 Uiso 1 1 calc R U . . .
C36C C 0.8488(17) 0.2093(9) 0.6860(4) 0.035(4) Uani 1 1 d . U . . .
H36E H 0.7803 0.2470 0.7022 0.042 Uiso 1 1 calc R U . . .
H36F H 0.9859 0.2039 0.6895 0.042 Uiso 1 1 calc R U . . .
C37C C 0.7983(18) 0.1171(10) 0.6935(4) 0.047(4) Uani 1 1 d . U . . .
H37E H 0.8591 0.0817 0.6760 0.056 Uiso 1 1 calc R U . . .
H37F H 0.6599 0.1238 0.6912 0.056 Uiso 1 1 calc R U . . .
C38C C 0.8516(19) 0.0623(10) 0.7278(4) 0.044(4) Uani 1 1 d . U . . .
H38E H 0.9912 0.0505 0.7292 0.053 Uiso 1 1 calc R U . . .
H38F H 0.8007 0.0998 0.7453 0.053 Uiso 1 1 calc R U . . .
C39C C 0.7852(18) -0.0264(10) 0.7361(4) 0.043(4) Uani 1 1 d . U . . .
H39E H 0.6457 -0.0150 0.7347 0.051 Uiso 1 1 calc R U . . .
H39F H 0.8369 -0.0644 0.7188 0.051 Uiso 1 1 calc R U . . .
C40C C 0.8391(18) -0.0780(10) 0.7700(4) 0.046(4) Uani 1 1 d . U . . .
H40E H 0.7879 -0.0396 0.7872 0.055 Uiso 1 1 calc R U . . .
H40F H 0.9786 -0.0893 0.7714 0.055 Uiso 1 1 calc R U . . .
C41C C 0.7721(18) -0.1686(10) 0.7791(4) 0.041(4) Uani 1 1 d . U . . .
H41E H 0.6323 -0.1572 0.7782 0.049 Uiso 1 1 calc R U . . .
H41F H 0.8214 -0.2067 0.7617 0.049 Uiso 1 1 calc R U . . .
C42C C 0.8305(18) -0.2209(10) 0.8133(4) 0.042(4) Uani 1 1 d . U . . .
H42E H 0.7841 -0.1823 0.8307 0.051 Uiso 1 1 calc R U . . .
H42F H 0.9703 -0.2339 0.8140 0.051 Uiso 1 1 calc R U . . .
C43C C 0.7587(17) -0.3092(9) 0.8223(4) 0.037(4) Uani 1 1 d . U . . .
H43E H 0.6188 -0.2961 0.8219 0.045 Uiso 1 1 calc R U . . .
H43F H 0.8038 -0.3475 0.8048 0.045 Uiso 1 1 calc R U . . .
C44C C 0.8192(18) -0.3619(10) 0.8563(4) 0.043(4) Uani 1 1 d . U . . .
H44E H 0.7746 -0.3236 0.8738 0.052 Uiso 1 1 calc R U . . .
H44F H 0.9591 -0.3754 0.8567 0.052 Uiso 1 1 calc R U . . .
C45C C 0.7456(18) -0.4498(9) 0.8651(4) 0.039(4) Uani 1 1 d . U . . .
H45E H 0.7924 -0.4883 0.8477 0.046 Uiso 1 1 calc R U . . .
H45F H 0.6059 -0.4361 0.8640 0.046 Uiso 1 1 calc R U . . .
C46C C 0.8013(18) -0.5032(10) 0.8996(4) 0.046(4) Uani 1 1 d . U . . .
H46E H 0.7541 -0.4651 0.9170 0.056 Uiso 1 1 calc R U . . .
H46F H 0.9409 -0.5173 0.9007 0.056 Uiso 1 1 calc R U . . .
C47C C 0.7248(19) -0.5917(10) 0.9077(4) 0.052(4) Uani 1 1 d . U . . .
H47E H 0.7691 -0.6289 0.8898 0.062 Uiso 1 1 calc R U . . .
H47F H 0.5851 -0.5774 0.9070 0.062 Uiso 1 1 calc R U . . .
C48C C 0.785(2) -0.6490(12) 0.9427(4) 0.078(6) Uani 1 1 d . U . . .
H48G H 0.7311 -0.6152 0.9608 0.117 Uiso 1 1 calc R U . . .
H48H H 0.9231 -0.6615 0.9440 0.117 Uiso 1 1 calc R U . . .
H48I H 0.7381 -0.7062 0.9452 0.117 Uiso 1 1 calc R U . . .
C49C C 0.6395(16) 0.5990(9) 0.4389(3) 0.029(3) Uani 1 1 d . U . . .
O1D O 0.7936(11) -0.1727(6) 0.6576(2) 0.043(2) Uani 1 1 d . . . . .
N1D N 0.6376(13) 0.2712(7) 0.5640(3) 0.048(3) Uani 1 1 d . . . . .
C1D C 0.7141(16) 0.1484(9) 0.5261(3) 0.049(4) Uani 1 1 d D U . . .
O2D O 0.7103(10) 0.3024(5) 0.3807(2) 0.038(2) Uani 1 1 d . . . . .
C2D C 0.7892(18) 0.0573(9) 0.5329(4) 0.060(4) Uani 1 1 d D U . . .
C3D C 0.8541(17) 0.0255(10) 0.5043(4) 0.067(4) Uani 1 1 d . U . . .
H3D H 0.9175 -0.0343 0.5029 0.080 Uiso 1 1 calc R U . . .
C4D C 0.8079(19) 0.1033(11) 0.4741(4) 0.065(4) Uani 1 1 d . U . . .
C5D C 0.719(2) 0.1774(10) 0.4890(4) 0.070(5) Uani 1 1 d D U . . .
C6D C 0.6408(16) 0.2589(10) 0.4726(4) 0.053(4) Uani 1 1 d . U . . .
H6D H 0.5811 0.2984 0.4876 0.063 Uiso 1 1 calc R U . . .
C7D C 0.6261(16) 0.2990(9) 0.4394(3) 0.035(3) Uani 1 1 d . U . . .
H7D H 0.5506 0.3575 0.4343 0.041 Uiso 1 1 calc R U . . .
C8D C 0.7167(16) 0.2580(8) 0.4128(3) 0.037(3) Uani 1 1 d . U . . .
C9D C 0.8119(15) 0.1688(7) 0.4145(3) 0.031(3) Uani 1 1 d . U . . .
H9D H 0.8572 0.1511 0.3935 0.037 Uiso 1 1 calc R U . . .
C10D C 0.8481(15) 0.1050(8) 0.4414(3) 0.041(3) Uani 1 1 d . U . . .
H10D H 0.9169 0.0493 0.4361 0.049 Uiso 1 1 calc R U . . .
C11D C 0.8007(17) 0.0024(9) 0.5664(3) 0.054(4) Uani 1 1 d . U . . .
C12D C 0.7009(16) 0.0301(10) 0.5950(4) 0.041(4) Uani 1 1 d . U . . .
H12D H 0.6289 0.0894 0.5942 0.049 Uiso 1 1 calc R U . . .
C13D C 0.7108(17) -0.0315(9) 0.6244(4) 0.043(4) Uani 1 1 d . U . . .
H13D H 0.6441 -0.0131 0.6439 0.052 Uiso 1 1 calc R U . . .
C14D C 0.8128(15) -0.1186(8) 0.6271(3) 0.028(3) Uani 1 1 d . U . . .
C15D C 0.9237(14) -0.1483(7) 0.6000(3) 0.034(3) Uani 1 1 d . U . . .
H15D H 1.0017 -0.2065 0.6026 0.040 Uiso 1 1 calc R U . . .
C16D C 0.9170(15) -0.0893(9) 0.5686(3) 0.046(3) Uani 1 1 d . U . . .
H16D H 0.9857 -0.1084 0.5494 0.055 Uiso 1 1 calc R U . . .
C17D C 0.8671(16) -0.2675(8) 0.6602(3) 0.045(4) Uani 1 1 d . U . . .
H17G H 1.0069 -0.2789 0.6606 0.054 Uiso 1 1 calc R U . . .
H17H H 0.8277 -0.2916 0.6406 0.054 Uiso 1 1 calc R U . . .
C18D C 0.7892(16) -0.3116(9) 0.6921(3) 0.040(4) Uani 1 1 d . U . . .
H18G H 0.6504 -0.3043 0.6902 0.048 Uiso 1 1 calc R U . . .
H18H H 0.8141 -0.2802 0.7107 0.048 Uiso 1 1 calc R U . . .
C19D C 0.8709(15) -0.4114(7) 0.7010(3) 0.038(3) Uani 1 1 d . U . . .
H19G H 0.8527 -0.4424 0.6819 0.045 Uiso 1 1 calc R U . . .
H19H H 1.0086 -0.4186 0.7043 0.045 Uiso 1 1 calc R U . . .
C20D C 0.7827(17) -0.4567(10) 0.7325(4) 0.049(4) Uani 1 1 d . U . . .
H20G H 0.6457 -0.4506 0.7288 0.058 Uiso 1 1 calc R U . . .
H20H H 0.7964 -0.4235 0.7513 0.058 Uiso 1 1 calc R U . . .
C21D C 0.8632(15) -0.5563(8) 0.7436(3) 0.039(3) Uani 1 1 d . U . . .
H21G H 0.8496 -0.5900 0.7250 0.047 Uiso 1 1 calc R U . . .
H21H H 1.0000 -0.5629 0.7477 0.047 Uiso 1 1 calc R U . . .
C22D C 0.7697(17) -0.5978(10) 0.7749(4) 0.049(4) Uani 1 1 d . U . . .
H22G H 0.6333 -0.5918 0.7706 0.059 Uiso 1 1 calc R U . . .
H22H H 0.7816 -0.5634 0.7934 0.059 Uiso 1 1 calc R U . . .
C23D C 0.8512(16) -0.6974(8) 0.7865(3) 0.048(4) Uani 1 1 d . U . . .
H23G H 0.8405 -0.7317 0.7679 0.057 Uiso 1 1 calc R U . . .
H23H H 0.9874 -0.7032 0.7909 0.057 Uiso 1 1 calc R U . . .
C24D C 0.7568(18) -0.7397(10) 0.8177(4) 0.053(4) Uani 1 1 d . U . . .
H24G H 0.6205 -0.7334 0.8133 0.063 Uiso 1 1 calc R U . . .
H24H H 0.7680 -0.7055 0.8363 0.063 Uiso 1 1 calc R U . . .
C25D C 0.8351(16) -0.8380(8) 0.8294(3) 0.042(3) Uani 1 1 d . U . . .
H25G H 0.8236 -0.8721 0.8108 0.051 Uiso 1 1 calc R U . . .
H25H H 0.9715 -0.8442 0.8337 0.051 Uiso 1 1 calc R U . . .
C26D C 0.7433(17) -0.8814(10) 0.8606(4) 0.048(4) Uani 1 1 d . U . . .
H26G H 0.6064 -0.8740 0.8565 0.057 Uiso 1 1 calc R U . . .
H26H H 0.7575 -0.8482 0.8793 0.057 Uiso 1 1 calc R U . . .
C27D C 0.8189(16) -0.9805(8) 0.8718(3) 0.046(4) Uani 1 1 d . U . . .
H27G H 0.8036 -1.0138 0.8532 0.055 Uiso 1 1 calc R U . . .
H27H H 0.9561 -0.9881 0.8757 0.055 Uiso 1 1 calc R U . . .
C28D C 0.7274(18) -1.0231(10) 0.9032(4) 0.051(4) Uani 1 1 d . U . . .
H28G H 0.7409 -0.9893 0.9217 0.061 Uiso 1 1 calc R U . . .
H28H H 0.5906 -1.0166 0.8992 0.061 Uiso 1 1 calc R U . . .
C29D C 0.8059(17) -1.1202(8) 0.9141(3) 0.051(4) Uani 1 1 d . U . . .
H29G H 0.9425 -1.1262 0.9182 0.061 Uiso 1 1 calc R U . . .
H29H H 0.7938 -1.1535 0.8953 0.061 Uiso 1 1 calc R U . . .
C30D C 0.7161(18) -1.1658(10) 0.9454(4) 0.052(4) Uani 1 1 d . U . . .
H30G H 0.7205 -1.1305 0.9640 0.063 Uiso 1 1 calc R U . . .
H30H H 0.5814 -1.1640 0.9409 0.063 Uiso 1 1 calc R U . . .
C31D C 0.8071(18) -1.2627(9) 0.9573(4) 0.064(4) Uani 1 1 d . U . . .
H31G H 0.9415 -1.2643 0.9619 0.077 Uiso 1 1 calc R U . . .
H31H H 0.8037 -1.2977 0.9386 0.077 Uiso 1 1 calc R U . . .
C32D C 0.717(2) -1.3092(11) 0.9885(4) 0.087(6) Uani 1 1 d . U . . .
H32J H 0.5807 -1.3025 0.9852 0.130 Uiso 1 1 calc R U . . .
H32K H 0.7383 -1.2816 1.0081 0.130 Uiso 1 1 calc R U . . .
H32L H 0.7736 -1.3736 0.9924 0.130 Uiso 1 1 calc R U . . .
C33D C 0.6307(17) 0.3985(8) 0.3742(3) 0.040(4) Uani 1 1 d . U . . .
H33G H 0.6680 0.4294 0.3920 0.048 Uiso 1 1 calc R U . . .
H33H H 0.4910 0.4076 0.3740 0.048 Uiso 1 1 calc R U . . .
C34D C 0.7046(15) 0.4368(7) 0.3405(3) 0.030(3) Uani 1 1 d . U . . .
H34G H 0.6763 0.4018 0.3232 0.036 Uiso 1 1 calc R U . . .
H34H H 0.8437 0.4306 0.3414 0.036 Uiso 1 1 calc R U . . .
C35D C 0.6178(15) 0.5358(8) 0.3303(3) 0.028(3) Uani 1 1 d . U . . .
H35G H 0.4806 0.5409 0.3270 0.033 Uiso 1 1 calc R U . . .
H35H H 0.6334 0.5692 0.3488 0.033 Uiso 1 1 calc R U . . .
C36D C 0.7050(14) 0.5793(7) 0.2982(3) 0.028(3) Uani 1 1 d . U . . .
H36G H 0.6900 0.5455 0.2797 0.033 Uiso 1 1 calc R U . . .
H36H H 0.8421 0.5743 0.3016 0.033 Uiso 1 1 calc R U . . .
C37D C 0.6175(15) 0.6791(8) 0.2876(3) 0.024(3) Uani 1 1 d . U . . .
H37G H 0.4811 0.6839 0.2837 0.029 Uiso 1 1 calc R U . . .
H37H H 0.6290 0.7125 0.3064 0.029 Uiso 1 1 calc R U . . .
C38D C 0.7086(14) 0.7241(7) 0.2559(3) 0.029(3) Uani 1 1 d . U . . .
H38G H 0.8456 0.7177 0.2598 0.035 Uiso 1 1 calc R U . . .
H38H H 0.6945 0.6913 0.2371 0.035 Uiso 1 1 calc R U . . .
C39D C 0.6283(15) 0.8233(8) 0.2453(3) 0.026(3) Uani 1 1 d . U . . .
H39G H 0.4916 0.8298 0.2412 0.031 Uiso 1 1 calc R U . . .
H39H H 0.6417 0.8562 0.2641 0.031 Uiso 1 1 calc R U . . .
C40D C 0.7199(15) 0.8671(7) 0.2142(3) 0.033(3) Uani 1 1 d . U . . .
H40G H 0.8564 0.8611 0.2184 0.040 Uiso 1 1 calc R U . . .
H40H H 0.7081 0.8336 0.1954 0.040 Uiso 1 1 calc R U . . .
C41D C 0.6412(15) 0.9640(8) 0.2032(3) 0.028(3) Uani 1 1 d . U . . .
H41G H 0.6519 0.9974 0.2221 0.034 Uiso 1 1 calc R U . . .
H41H H 0.5049 0.9699 0.1989 0.034 Uiso 1 1 calc R U . . .
C42D C 0.7347(15) 1.0092(7) 0.1718(3) 0.035(3) Uani 1 1 d . U . . .
H42G H 0.8712 1.0030 0.1761 0.042 Uiso 1 1 calc R U . . .
H42H H 0.7231 0.9762 0.1529 0.042 Uiso 1 1 calc R U . . .
C43D C 0.6548(16) 1.1077(9) 0.1610(3) 0.037(4) Uani 1 1 d . U . . .
H43G H 0.6691 1.1409 0.1797 0.044 Uiso 1 1 calc R U . . .
H43H H 0.5178 1.1141 0.1572 0.044 Uiso 1 1 calc R U . . .
C44D C 0.7466(15) 1.1519(7) 0.1291(3) 0.036(3) Uani 1 1 d . U . . .
H44G H 0.8837 1.1451 0.1329 0.043 Uiso 1 1 calc R U . . .
H44H H 0.7317 1.1187 0.1104 0.043 Uiso 1 1 calc R U . . .
C45D C 0.6679(16) 1.2504(9) 0.1184(3) 0.035(4) Uani 1 1 d . U . . .
H45G H 0.5299 1.2574 0.1155 0.042 Uiso 1 1 calc R U . . .
H45H H 0.6872 1.2838 0.1367 0.042 Uiso 1 1 calc R U . . .
C46D C 0.7525(15) 1.2931(8) 0.0863(3) 0.038(3) Uani 1 1 d . U . . .
H46G H 0.8898 1.2881 0.0894 0.045 Uiso 1 1 calc R U . . .
H46H H 0.7365 1.2588 0.0680 0.045 Uiso 1 1 calc R U . . .
C47D C 0.6688(19) 1.3897(10) 0.0757(4) 0.052(4) Uani 1 1 d . U . . .
H47G H 0.6912 1.4238 0.0936 0.063 Uiso 1 1 calc R U . . .
H47H H 0.5303 1.3945 0.0742 0.063 Uiso 1 1 calc R U . . .
C48D C 0.740(2) 1.4365(10) 0.0421(4) 0.082(5) Uani 1 1 d . U . . .
H48J H 0.7321 1.4003 0.0243 0.123 Uiso 1 1 calc R U . . .
H48K H 0.8723 1.4424 0.0443 0.123 Uiso 1 1 calc R U . . .
H48L H 0.6627 1.4966 0.0362 0.123 Uiso 1 1 calc R U . . .
C49D C 0.6704(16) 0.2138(10) 0.5488(3) 0.035(3) Uani 1 1 d . 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
O1A C14A 1.356(16) . ?
O1A C17A 1.438(13) . ?
N1A C49A 1.134(14) . ?
C1A C2A 1.391(16) . ?
C1A C49A 1.431(17) . ?
C1A C5A 1.462(18) . ?
O2A C8A 1.377(15) . ?
O2A C33A 1.453(12) . ?
C2A C3A 1.369(16) . ?
C2A C11A 1.475(18) . ?
C3A C4A 1.425(15) . ?
C3A H3A 0.9500 . ?
C4A C10A 1.375(16) . ?
C4A C5A 1.417(16) . ?
C5A C6A 1.380(15) . ?
C6A C7A 1.342(17) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.402(16) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.392(15) . ?
C9A C10A 1.387(16) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.375(17) . ?
C11A C16A 1.425(16) . ?
C12A C13A 1.392(17) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.413(16) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(17) . ?
C15A C16A 1.397(17) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.493(18) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.528(16) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.526(18) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.526(16) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.542(18) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.521(16) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.530(18) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.535(16) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.500(18) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.536(16) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.528(18) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.499(17) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A C30A 1.539(19) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.516(16) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.539(19) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C34A 1.496(17) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.515(14) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.520(16) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.536(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.536(16) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.550(14) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.554(16) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.509(14) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.518(16) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.528(14) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.537(16) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.523(14) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.508(16) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.533(16) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A C48A 1.539(19) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
O1B C14B 1.388(13) . ?
O1B C17B 1.436(11) . ?
N1B C49B 1.133(13) . ?
C1B C2B 1.383(11) . ?
C1B C49B 1.454(17) . ?
C1B C5B 1.507(11) . ?
O2B C8B 1.347(13) . ?
O2B C33B 1.422(12) . ?
C2B C3B 1.316(19) . ?
C2B C11B 1.404(18) . ?
C3B C4B 1.520(11) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.325(19) . ?
C4B C10B 1.357(17) . ?
C5B C6B 1.337(17) . ?
C6B C7B 1.343(17) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.406(16) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.438(13) . ?
C9B C10B 1.356(14) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11B C12B 1.504(18) . ?
C11B C16B 1.516(16) . ?
C12B C13B 1.406(18) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.376(14) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.396(14) . ?
C15B C16B 1.408(14) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.497(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.535(13) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.496(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.534(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.509(14) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.514(12) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.508(14) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.521(13) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.489(15) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.523(13) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.514(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.505(13) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B C30B 1.505(15) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.519(14) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.528(16) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C34B 1.522(16) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.537(15) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.508(17) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.491(15) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.507(17) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.495(15) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.521(17) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.524(15) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.496(17) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.508(15) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.529(17) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.490(15) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.519(17) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.490(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B C48B 1.510(19) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O1C C14C 1.388(14) . ?
O1C C17C 1.446(12) . ?
N1C C49C 1.174(13) . ?
C1C C2C 1.400(15) . ?
C1C C49C 1.401(17) . ?
C1C C5C 1.419(18) . ?
O2C C8C 1.359(16) . ?
O2C C33C 1.458(13) . ?
C2C C3C 1.425(16) . ?
C2C C11C 1.474(17) . ?
C3C C4C 1.398(16) . ?
C3C H3C 0.9500 . ?
C4C C10C 1.404(16) . ?
C4C C5C 1.456(16) . ?
C5C C6C 1.357(16) . ?
C6C C7C 1.423(17) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.380(17) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.419(16) . ?
C9C C10C 1.383(17) . ?
C9C H9C 0.9500 . ?
C10C H10C 0.9500 . ?
C11C C16C 1.392(15) . ?
C11C C12C 1.418(16) . ?
C12C C13C 1.376(17) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.374(15) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.370(16) . ?
C15C C16C 1.403(16) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C C18C 1.504(16) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C18C C19C 1.532(14) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.517(16) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.533(13) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.515(15) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C C23C 1.546(14) . ?
C22C H22E 0.9900 . ?
C22C H22F 0.9900 . ?
C23C C24C 1.512(16) . ?
C23C H23E 0.9900 . ?
C23C H23F 0.9900 . ?
C24C C25C 1.518(14) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.527(16) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27C 1.504(14) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C C28C 1.519(16) . ?
C27C H27E 0.9900 . ?
C27C H27F 0.9900 . ?
C28C C29C 1.528(14) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C29C C30C 1.534(17) . ?
C29C H29E 0.9900 . ?
C29C H29F 0.9900 . ?
C30C C31C 1.541(15) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
C31C C32C 1.543(17) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33C C34C 1.524(19) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.520(16) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C C36C 1.497(18) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C C37C 1.498(17) . ?
C36C H36E 0.9900 . ?
C36C H36F 0.9900 . ?
C37C C38C 1.516(19) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C C39C 1.500(16) . ?
C38C H38E 0.9900 . ?
C38C H38F 0.9900 . ?
C39C C40C 1.487(19) . ?
C39C H39E 0.9900 . ?
C39C H39F 0.9900 . ?
C40C C41C 1.531(17) . ?
C40C H40E 0.9900 . ?
C40C H40F 0.9900 . ?
C41C C42C 1.508(18) . ?
C41C H41E 0.9900 . ?
C41C H41F 0.9900 . ?
C42C C43C 1.516(17) . ?
C42C H42E 0.9900 . ?
C42C H42F 0.9900 . ?
C43C C44C 1.507(19) . ?
C43C H43E 0.9900 . ?
C43C H43F 0.9900 . ?
C44C C45C 1.515(16) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C45C C46C 1.520(19) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C46C C47C 1.532(17) . ?
C46C H46E 0.9900 . ?
C46C H46F 0.9900 . ?
C47C C48C 1.57(2) . ?
C47C H47E 0.9900 . ?
C47C H47F 0.9900 . ?
C48C H48G 0.9800 . ?
C48C H48H 0.9800 . ?
C48C H48I 0.9800 . ?
O1D C14D 1.380(13) . ?
O1D C17D 1.432(12) . ?
N1D C49D 1.131(14) . ?
C1D C2D 1.380(11) . ?
C1D C49D 1.438(16) . ?
C1D C5D 1.483(11) . ?
O2D C8D 1.354(13) . ?
O2D C33D 1.456(13) . ?
C2D C3D 1.344(17) . ?
C2D C11D 1.462(17) . ?
C3D C4D 1.555(18) . ?
C3D H3D 0.9500 . ?
C4D C10D 1.329(16) . ?
C4D C5D 1.398(18) . ?
C5D C6D 1.345(17) . ?
C6D C7D 1.377(18) . ?
C6D H6D 0.9500 . ?
C7D C8D 1.397(15) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.397(14) . ?
C9D C10D 1.331(15) . ?
C9D H9D 0.9500 . ?
C10D H10D 0.9500 . ?
C11D C12D 1.407(17) . ?
C11D C16D 1.482(16) . ?
C12D C13D 1.382(18) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.382(16) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.400(14) . ?
C15D C16D 1.425(15) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D C18D 1.485(15) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C18D C19D 1.516(15) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C19D C20D 1.512(16) . ?
C19D H19G 0.9900 . ?
C19D H19H 0.9900 . ?
C20D C21D 1.523(16) . ?
C20D H20G 0.9900 . ?
C20D H20H 0.9900 . ?
C21D C22D 1.502(15) . ?
C21D H21G 0.9900 . ?
C21D H21H 0.9900 . ?
C22D C23D 1.527(16) . ?
C22D H22G 0.9900 . ?
C22D H22H 0.9900 . ?
C23D C24D 1.507(16) . ?
C23D H23G 0.9900 . ?
C23D H23H 0.9900 . ?
C24D C25D 1.505(16) . ?
C24D H24G 0.9900 . ?
C24D H24H 0.9900 . ?
C25D C26D 1.502(16) . ?
C25D H25G 0.9900 . ?
C25D H25H 0.9900 . ?
C26D C27D 1.510(16) . ?
C26D H26G 0.9900 . ?
C26D H26H 0.9900 . ?
C27D C28D 1.502(16) . ?
C27D H27G 0.9900 . ?
C27D H27H 0.9900 . ?
C28D C29D 1.486(17) . ?
C28D H28G 0.9900 . ?
C28D H28H 0.9900 . ?
C29D C30D 1.513(16) . ?
C29D H29G 0.9900 . ?
C29D H29H 0.9900 . ?
C30D C31D 1.509(17) . ?
C30D H30G 0.9900 . ?
C30D H30H 0.9900 . ?
C31D C32D 1.519(18) . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D H32J 0.9800 . ?
C32D H32K 0.9800 . ?
C32D H32L 0.9800 . ?
C33D C34D 1.498(15) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D C35D 1.520(14) . ?
C34D H34G 0.9900 . ?
C34D H34H 0.9900 . ?
C35D C36D 1.514(14) . ?
C35D H35G 0.9900 . ?
C35D H35H 0.9900 . ?
C36D C37D 1.534(14) . ?
C36D H36G 0.9900 . ?
C36D H36H 0.9900 . ?
C37D C38D 1.526(14) . ?
C37D H37G 0.9900 . ?
C37D H37H 0.9900 . ?
C38D C39D 1.514(14) . ?
C38D H38G 0.9900 . ?
C38D H38H 0.9900 . ?
C39D C40D 1.502(14) . ?
C39D H39G 0.9900 . ?
C39D H39H 0.9900 . ?
C40D C41D 1.483(15) . ?
C40D H40G 0.9900 . ?
C40D H40H 0.9900 . ?
C41D C42D 1.527(15) . ?
C41D H41G 0.9900 . ?
C41D H41H 0.9900 . ?
C42D C43D 1.505(15) . ?
C42D H42G 0.9900 . ?
C42D H42H 0.9900 . ?
C43D C44D 1.530(15) . ?
C43D H43G 0.9900 . ?
C43D H43H 0.9900 . ?
C44D C45D 1.503(15) . ?
C44D H44G 0.9900 . ?
C44D H44H 0.9900 . ?
C45D C46D 1.501(15) . ?
C45D H45G 0.9900 . ?
C45D H45H 0.9900 . ?
C46D C47D 1.485(16) . ?
C46D H46G 0.9900 . ?
C46D H46H 0.9900 . ?
C47D C48D 1.534(17) . ?
C47D H47G 0.9900 . ?
C47D H47H 0.9900 . ?
C48D H48J 0.9800 . ?
C48D H48K 0.9800 . ?
C48D H48L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14A O1A C17A 115.4(11) . . ?
C2A C1A C49A 131.0(14) . . ?
C2A C1A C5A 110.1(11) . . ?
C49A C1A C5A 118.9(12) . . ?
C8A O2A C33A 117.9(9) . . ?
C3A C2A C1A 106.7(12) . . ?
C3A C2A C11A 126.1(13) . . ?
C1A C2A C11A 127.2(13) . . ?
C2A C3A C4A 111.1(11) . . ?
C2A C3A H3A 124.5 . . ?
C4A C3A H3A 124.5 . . ?
C10A C4A C5A 126.3(12) . . ?
C10A C4A C3A 126.5(11) . . ?
C5A C4A C3A 107.3(11) . . ?
C6A C5A C4A 127.7(13) . . ?
C6A C5A C1A 127.5(12) . . ?
C4A C5A C1A 104.8(11) . . ?
C7A C6A C5A 132.0(14) . . ?
C7A C6A H6A 114.0 . . ?
C5A C6A H6A 114.0 . . ?
C6A C7A C8A 127.0(13) . . ?
C6A C7A H7A 116.5 . . ?
C8A C7A H7A 116.5 . . ?
O2A C8A C9A 110.1(11) . . ?
O2A C8A C7A 121.3(11) . . ?
C9A C8A C7A 128.6(12) . . ?
C10A C9A C8A 127.9(13) . . ?
C10A C9A H9A 116.0 . . ?
C8A C9A H9A 116.0 . . ?
C4A C10A C9A 130.5(12) . . ?
C4A C10A H10A 114.7 . . ?
C9A C10A H10A 114.7 . . ?
C12A C11A C16A 117.7(13) . . ?
C12A C11A C2A 123.9(13) . . ?
C16A C11A C2A 118.4(13) . . ?
C11A C12A C13A 121.3(12) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C12A C13A C14A 121.1(13) . . ?
C12A C13A H13A 119.5 . . ?
C14A C13A H13A 119.5 . . ?
O1A C14A C15A 126.2(12) . . ?
O1A C14A C13A 115.3(13) . . ?
C15A C14A C13A 118.4(13) . . ?
C16A C15A C14A 119.6(12) . . ?
C16A C15A H15A 120.2 . . ?
C14A C15A H15A 120.2 . . ?
C15A C16A C11A 121.6(13) . . ?
C15A C16A H16A 119.2 . . ?
C11A C16A H16A 119.2 . . ?
O1A C17A C18A 106.8(10) . . ?
O1A C17A H17A 110.4 . . ?
C18A C17A H17A 110.4 . . ?
O1A C17A H17B 110.4 . . ?
C18A C17A H17B 110.4 . . ?
H17A C17A H17B 108.6 . . ?
C17A C18A C19A 113.0(11) . . ?
C17A C18A H18A 109.0 . . ?
C19A C18A H18A 109.0 . . ?
C17A C18A H18B 109.0 . . ?
C19A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C20A C19A C18A 113.2(11) . . ?
C20A C19A H19A 108.9 . . ?
C18A C19A H19A 108.9 . . ?
C20A C19A H19B 108.9 . . ?
C18A C19A H19B 108.9 . . ?
H19A C19A H19B 107.8 . . ?
C19A C20A C21A 112.9(11) . . ?
C19A C20A H20A 109.0 . . ?
C21A C20A H20A 109.0 . . ?
C19A C20A H20B 109.0 . . ?
C21A C20A H20B 109.0 . . ?
H20A C20A H20B 107.8 . . ?
C20A C21A C22A 114.5(11) . . ?
C20A C21A H21A 108.6 . . ?
C22A C21A H21A 108.6 . . ?
C20A C21A H21B 108.6 . . ?
C22A C21A H21B 108.6 . . ?
H21A C21A H21B 107.6 . . ?
C23A C22A C21A 113.7(11) . . ?
C23A C22A H22A 108.8 . . ?
C21A C22A H22A 108.8 . . ?
C23A C22A H22B 108.8 . . ?
C21A C22A H22B 108.8 . . ?
H22A C22A H22B 107.7 . . ?
C22A C23A C24A 113.2(11) . . ?
C22A C23A H23A 108.9 . . ?
C24A C23A H23A 108.9 . . ?
C22A C23A H23B 108.9 . . ?
C24A C23A H23B 108.9 . . ?
H23A C23A H23B 107.7 . . ?
C23A C24A C25A 113.7(11) . . ?
C23A C24A H24A 108.8 . . ?
C25A C24A H24A 108.8 . . ?
C23A C24A H24B 108.8 . . ?
C25A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C26A C25A C24A 113.9(11) . . ?
C26A C25A H25A 108.8 . . ?
C24A C25A H25A 108.8 . . ?
C26A C25A H25B 108.8 . . ?
C24A C25A H25B 108.8 . . ?
H25A C25A H25B 107.7 . . ?
C25A C26A C27A 113.2(12) . . ?
C25A C26A H26A 108.9 . . ?
C27A C26A H26A 108.9 . . ?
C25A C26A H26B 108.9 . . ?
C27A C26A H26B 108.9 . . ?
H26A C26A H26B 107.7 . . ?
C28A C27A C26A 114.4(12) . . ?
C28A C27A H27A 108.7 . . ?
C26A C27A H27A 108.7 . . ?
C28A C27A H27B 108.7 . . ?
C26A C27A H27B 108.7 . . ?
H27A C27A H27B 107.6 . . ?
C29A C28A C27A 113.1(12) . . ?
C29A C28A H28A 109.0 . . ?
C27A C28A H28A 109.0 . . ?
C29A C28A H28B 109.0 . . ?
C27A C28A H28B 109.0 . . ?
H28A C28A H28B 107.8 . . ?
C28A C29A C30A 115.3(11) . . ?
C28A C29A H29A 108.5 . . ?
C30A C29A H29A 108.5 . . ?
C28A C29A H29B 108.5 . . ?
C30A C29A H29B 108.5 . . ?
H29A C29A H29B 107.5 . . ?
C31A C30A C29A 113.0(12) . . ?
C31A C30A H30A 109.0 . . ?
C29A C30A H30A 109.0 . . ?
C31A C30A H30B 109.0 . . ?
C29A C30A H30B 109.0 . . ?
H30A C30A H30B 107.8 . . ?
C30A C31A C32A 111.5(12) . . ?
C30A C31A H31A 109.3 . . ?
C32A C31A H31A 109.3 . . ?
C30A C31A H31B 109.3 . . ?
C32A C31A H31B 109.3 . . ?
H31A C31A H31B 108.0 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
O2A C33A C34A 109.1(9) . . ?
O2A C33A H33A 109.9 . . ?
C34A C33A H33A 109.9 . . ?
O2A C33A H33B 109.9 . . ?
C34A C33A H33B 109.9 . . ?
H33A C33A H33B 108.3 . . ?
C33A C34A C35A 109.6(10) . . ?
C33A C34A H34A 109.7 . . ?
C35A C34A H34A 109.7 . . ?
C33A C34A H34B 109.7 . . ?
C35A C34A H34B 109.7 . . ?
H34A C34A H34B 108.2 . . ?
C34A C35A C36A 114.7(9) . . ?
C34A C35A H35A 108.6 . . ?
C36A C35A H35A 108.6 . . ?
C34A C35A H35B 108.6 . . ?
C36A C35A H35B 108.6 . . ?
H35A C35A H35B 107.6 . . ?
C35A C36A C37A 111.8(9) . . ?
C35A C36A H36A 109.2 . . ?
C37A C36A H36A 109.2 . . ?
C35A C36A H36B 109.2 . . ?
C37A C36A H36B 109.2 . . ?
H36A C36A H36B 107.9 . . ?
C38A C37A C36A 111.5(9) . . ?
C38A C37A H37A 109.3 . . ?
C36A C37A H37A 109.3 . . ?
C38A C37A H37B 109.3 . . ?
C36A C37A H37B 109.3 . . ?
H37A C37A H37B 108.0 . . ?
C37A C38A C39A 110.3(9) . . ?
C37A C38A H38A 109.6 . . ?
C39A C38A H38A 109.6 . . ?
C37A C38A H38B 109.6 . . ?
C39A C38A H38B 109.6 . . ?
H38A C38A H38B 108.1 . . ?
C38A C39A C40A 111.5(9) . . ?
C38A C39A H39A 109.3 . . ?
C40A C39A H39A 109.3 . . ?
C38A C39A H39B 109.3 . . ?
C40A C39A H39B 109.3 . . ?
H39A C39A H39B 108.0 . . ?
C41A C40A C39A 113.1(9) . . ?
C41A C40A H40A 109.0 . . ?
C39A C40A H40A 109.0 . . ?
C41A C40A H40B 109.0 . . ?
C39A C40A H40B 109.0 . . ?
H40A C40A H40B 107.8 . . ?
C40A C41A C42A 112.3(9) . . ?
C40A C41A H41A 109.1 . . ?
C42A C41A H41A 109.1 . . ?
C40A C41A H41B 109.1 . . ?
C42A C41A H41B 109.1 . . ?
H41A C41A H41B 107.9 . . ?
C41A C42A C43A 113.4(9) . . ?
C41A C42A H42A 108.9 . . ?
C43A C42A H42A 108.9 . . ?
C41A C42A H42B 108.9 . . ?
C43A C42A H42B 108.9 . . ?
H42A C42A H42B 107.7 . . ?
C42A C43A C44A 112.8(9) . . ?
C42A C43A H43A 109.0 . . ?
C44A C43A H43A 109.0 . . ?
C42A C43A H43B 109.0 . . ?
C44A C43A H43B 109.0 . . ?
H43A C43A H43B 107.8 . . ?
C45A C44A C43A 113.0(9) . . ?
C45A C44A H44A 109.0 . . ?
C43A C44A H44A 109.0 . . ?
C45A C44A H44B 109.0 . . ?
C43A C44A H44B 109.0 . . ?
H44A C44A H44B 107.8 . . ?
C46A C45A C44A 113.2(10) . . ?
C46A C45A H45A 108.9 . . ?
C44A C45A H45A 108.9 . . ?
C46A C45A H45B 108.9 . . ?
C44A C45A H45B 108.9 . . ?
H45A C45A H45B 107.7 . . ?
C45A C46A C47A 112.0(10) . . ?
C45A C46A H46A 109.2 . . ?
C47A C46A H46A 109.2 . . ?
C45A C46A H46B 109.2 . . ?
C47A C46A H46B 109.2 . . ?
H46A C46A H46B 107.9 . . ?
C46A C47A C48A 111.8(11) . . ?
C46A C47A H47A 109.3 . . ?
C48A C47A H47A 109.3 . . ?
C46A C47A H47B 109.3 . . ?
C48A C47A H47B 109.3 . . ?
H47A C47A H47B 107.9 . . ?
C47A C48A H48A 109.5 . . ?
C47A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C47A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N1A C49A C1A 176.9(15) . . ?
C14B O1B C17B 119.8(9) . . ?
C2B C1B C49B 134.3(15) . . ?
C2B C1B C5B 105.4(12) . . ?
C49B C1B C5B 120.2(14) . . ?
C8B O2B C33B 115.3(9) . . ?
C3B C2B C1B 113.9(13) . . ?
C3B C2B C11B 122.6(16) . . ?
C1B C2B C11B 123.5(18) . . ?
C2B C3B C4B 104.6(12) . . ?
C2B C3B H3B 127.7 . . ?
C4B C3B H3B 127.7 . . ?
C5B C4B C10B 123.0(15) . . ?
C5B C4B C3B 109.7(14) . . ?
C10B C4B C3B 127.1(15) . . ?
C4B C5B C6B 127.8(16) . . ?
C4B C5B C1B 106.3(13) . . ?
C6B C5B C1B 125.8(17) . . ?
C5B C6B C7B 136.3(16) . . ?
C5B C6B H6B 111.8 . . ?
C7B C6B H6B 111.8 . . ?
C6B C7B C8B 126.0(13) . . ?
C6B C7B H7B 117.0 . . ?
C8B C7B H7B 117.0 . . ?
O2B C8B C7B 124.3(11) . . ?
O2B C8B C9B 111.7(10) . . ?
C7B C8B C9B 123.9(11) . . ?
C10B C9B C8B 126.1(12) . . ?
C10B C9B H9B 116.9 . . ?
C8B C9B H9B 116.9 . . ?
C9B C10B C4B 136.7(14) . . ?
C9B C10B H10B 111.7 . . ?
C4B C10B H10B 111.7 . . ?
C2B C11B C12B 124.6(16) . . ?
C2B C11B C16B 119.7(15) . . ?
C12B C11B C16B 115.6(11) . . ?
C13B C12B C11B 119.5(12) . . ?
C13B C12B H12B 120.2 . . ?
C11B C12B H12B 120.2 . . ?
C14B C13B C12B 121.2(13) . . ?
C14B C13B H13B 119.4 . . ?
C12B C13B H13B 119.4 . . ?
C13B C14B O1B 114.0(11) . . ?
C13B C14B C15B 123.8(11) . . ?
O1B C14B C15B 122.1(10) . . ?
C14B C15B C16B 119.5(11) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
C15B C16B C11B 120.3(12) . . ?
C15B C16B H16B 119.8 . . ?
C11B C16B H16B 119.8 . . ?
O1B C17B C18B 108.1(9) . . ?
O1B C17B H17C 110.1 . . ?
C18B C17B H17C 110.1 . . ?
O1B C17B H17D 110.1 . . ?
C18B C17B H17D 110.1 . . ?
H17C C17B H17D 108.4 . . ?
C17B C18B C19B 110.6(9) . . ?
C17B C18B H18C 109.5 . . ?
C19B C18B H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C19B C18B H18D 109.5 . . ?
H18C C18B H18D 108.1 . . ?
C20B C19B C18B 113.2(9) . . ?
C20B C19B H19C 108.9 . . ?
C18B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.8 . . ?
C19B C20B C21B 113.4(9) . . ?
C19B C20B H20C 108.9 . . ?
C21B C20B H20C 108.9 . . ?
C19B C20B H20D 108.9 . . ?
C21B C20B H20D 108.9 . . ?
H20C C20B H20D 107.7 . . ?
C22B C21B C20B 114.6(9) . . ?
C22B C21B H21C 108.6 . . ?
C20B C21B H21C 108.6 . . ?
C22B C21B H21D 108.6 . . ?
C20B C21B H21D 108.6 . . ?
H21C C21B H21D 107.6 . . ?
C21B C22B C23B 113.3(9) . . ?
C21B C22B H22C 108.9 . . ?
C23B C22B H22C 108.9 . . ?
C21B C22B H22D 108.9 . . ?
C23B C22B H22D 108.9 . . ?
H22C C22B H22D 107.7 . . ?
C24B C23B C22B 114.9(9) . . ?
C24B C23B H23C 108.5 . . ?
C22B C23B H23C 108.5 . . ?
C24B C23B H23D 108.5 . . ?
C22B C23B H23D 108.5 . . ?
H23C C23B H23D 107.5 . . ?
C23B C24B C25B 115.1(9) . . ?
C23B C24B H24C 108.5 . . ?
C25B C24B H24C 108.5 . . ?
C23B C24B H24D 108.5 . . ?
C25B C24B H24D 108.5 . . ?
H24C C24B H24D 107.5 . . ?
C26B C25B C24B 115.4(9) . . ?
C26B C25B H25C 108.4 . . ?
C24B C25B H25C 108.4 . . ?
C26B C25B H25D 108.4 . . ?
C24B C25B H25D 108.4 . . ?
H25C C25B H25D 107.5 . . ?
C25B C26B C27B 115.0(9) . . ?
C25B C26B H26C 108.5 . . ?
C27B C26B H26C 108.5 . . ?
C25B C26B H26D 108.5 . . ?
C27B C26B H26D 108.5 . . ?
H26C C26B H26D 107.5 . . ?
C28B C27B C26B 115.6(9) . . ?
C28B C27B H27C 108.4 . . ?
C26B C27B H27C 108.4 . . ?
C28B C27B H27D 108.4 . . ?
C26B C27B H27D 108.4 . . ?
H27C C27B H27D 107.5 . . ?
C29B C28B C27B 114.6(9) . . ?
C29B C28B H28C 108.6 . . ?
C27B C28B H28C 108.6 . . ?
C29B C28B H28D 108.6 . . ?
C27B C28B H28D 108.6 . . ?
H28C C28B H28D 107.6 . . ?
C30B C29B C28B 114.4(10) . . ?
C30B C29B H29C 108.7 . . ?
C28B C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
C28B C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C29B C30B C31B 113.8(10) . . ?
C29B C30B H30C 108.8 . . ?
C31B C30B H30C 108.8 . . ?
C29B C30B H30D 108.8 . . ?
C31B C30B H30D 108.8 . . ?
H30C C30B H30D 107.7 . . ?
C30B C31B C32B 115.4(10) . . ?
C30B C31B H31C 108.4 . . ?
C32B C31B H31C 108.4 . . ?
C30B C31B H31D 108.4 . . ?
C32B C31B H31D 108.4 . . ?
H31C C31B H31D 107.5 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
O2B C33B C34B 107.9(10) . . ?
O2B C33B H33C 110.1 . . ?
C34B C33B H33C 110.1 . . ?
O2B C33B H33D 110.1 . . ?
C34B C33B H33D 110.1 . . ?
H33C C33B H33D 108.4 . . ?
C33B C34B C35B 110.8(10) . . ?
C33B C34B H34C 109.5 . . ?
C35B C34B H34C 109.5 . . ?
C33B C34B H34D 109.5 . . ?
C35B C34B H34D 109.5 . . ?
H34C C34B H34D 108.1 . . ?
C36B C35B C34B 114.3(11) . . ?
C36B C35B H35C 108.7 . . ?
C34B C35B H35C 108.7 . . ?
C36B C35B H35D 108.7 . . ?
C34B C35B H35D 108.7 . . ?
H35C C35B H35D 107.6 . . ?
C37B C36B C35B 113.7(11) . . ?
C37B C36B H36C 108.8 . . ?
C35B C36B H36C 108.8 . . ?
C37B C36B H36D 108.8 . . ?
C35B C36B H36D 108.8 . . ?
H36C C36B H36D 107.7 . . ?
C36B C37B C38B 116.7(11) . . ?
C36B C37B H37C 108.1 . . ?
C38B C37B H37C 108.1 . . ?
C36B C37B H37D 108.1 . . ?
C38B C37B H37D 108.1 . . ?
H37C C37B H37D 107.3 . . ?
C39B C38B C37B 116.4(11) . . ?
C39B C38B H38C 108.2 . . ?
C37B C38B H38C 108.2 . . ?
C39B C38B H38D 108.2 . . ?
C37B C38B H38D 108.2 . . ?
H38C C38B H38D 107.3 . . ?
C38B C39B C40B 114.7(11) . . ?
C38B C39B H39C 108.6 . . ?
C40B C39B H39C 108.6 . . ?
C38B C39B H39D 108.6 . . ?
C40B C39B H39D 108.6 . . ?
H39C C39B H39D 107.6 . . ?
C39B C40B C41B 115.8(11) . . ?
C39B C40B H40C 108.3 . . ?
C41B C40B H40C 108.3 . . ?
C39B C40B H40D 108.3 . . ?
C41B C40B H40D 108.3 . . ?
H40C C40B H40D 107.4 . . ?
C42B C41B C40B 115.4(11) . . ?
C42B C41B H41C 108.4 . . ?
C40B C41B H41C 108.4 . . ?
C42B C41B H41D 108.4 . . ?
C40B C41B H41D 108.4 . . ?
H41C C41B H41D 107.5 . . ?
C41B C42B C43B 115.3(11) . . ?
C41B C42B H42C 108.4 . . ?
C43B C42B H42C 108.4 . . ?
C41B C42B H42D 108.4 . . ?
C43B C42B H42D 108.4 . . ?
H42C C42B H42D 107.5 . . ?
C42B C43B C44B 114.6(11) . . ?
C42B C43B H43C 108.6 . . ?
C44B C43B H43C 108.6 . . ?
C42B C43B H43D 108.6 . . ?
C44B C43B H43D 108.6 . . ?
H43C C43B H43D 107.6 . . ?
C45B C44B C43B 114.8(11) . . ?
C45B C44B H44C 108.6 . . ?
C43B C44B H44C 108.6 . . ?
C45B C44B H44D 108.6 . . ?
C43B C44B H44D 108.6 . . ?
H44C C44B H44D 107.5 . . ?
C44B C45B C46B 116.3(11) . . ?
C44B C45B H45C 108.2 . . ?
C46B C45B H45C 108.2 . . ?
C44B C45B H45D 108.2 . . ?
C46B C45B H45D 108.2 . . ?
H45C C45B H45D 107.4 . . ?
C47B C46B C45B 115.4(11) . . ?
C47B C46B H46C 108.4 . . ?
C45B C46B H46C 108.4 . . ?
C47B C46B H46D 108.4 . . ?
C45B C46B H46D 108.4 . . ?
H46C C46B H46D 107.5 . . ?
C46B C47B C48B 116.2(12) . . ?
C46B C47B H47C 108.2 . . ?
C48B C47B H47C 108.2 . . ?
C46B C47B H47D 108.2 . . ?
C48B C47B H47D 108.2 . . ?
H47C C47B H47D 107.4 . . ?
C47B C48B H48D 109.5 . . ?
C47B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C47B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
N1B C49B C1B 171.7(14) . . ?
C14C O1C C17C 118.9(10) . . ?
C2C C1C C49C 131.0(12) . . ?
C2C C1C C5C 108.9(11) . . ?
C49C C1C C5C 120.2(12) . . ?
C8C O2C C33C 117.0(10) . . ?
C1C C2C C3C 108.5(11) . . ?
C1C C2C C11C 126.6(12) . . ?
C3C C2C C11C 124.9(12) . . ?
C4C C3C C2C 108.1(11) . . ?
C4C C3C H3C 126.0 . . ?
C2C C3C H3C 126.0 . . ?
C3C C4C C10C 125.1(12) . . ?
C3C C4C C5C 108.1(12) . . ?
C10C C4C C5C 126.7(12) . . ?
C6C C5C C1C 127.4(13) . . ?
C6C C5C C4C 126.1(13) . . ?
C1C C5C C4C 106.4(11) . . ?
C5C C6C C7C 132.4(13) . . ?
C5C C6C H6C 113.8 . . ?
C7C C6C H6C 113.8 . . ?
C8C C7C C6C 126.5(13) . . ?
C8C C7C H7C 116.8 . . ?
C6C C7C H7C 116.8 . . ?
O2C C8C C7C 121.2(12) . . ?
O2C C8C C9C 108.4(12) . . ?
C7C C8C C9C 130.4(13) . . ?
C10C C9C C8C 125.9(14) . . ?
C10C C9C H9C 117.1 . . ?
C8C C9C H9C 117.1 . . ?
C9C C10C C4C 132.0(13) . . ?
C9C C10C H10C 114.0 . . ?
C4C C10C H10C 114.0 . . ?
C16C C11C C12C 118.1(12) . . ?
C16C C11C C2C 119.0(12) . . ?
C12C C11C C2C 122.8(12) . . ?
C13C C12C C11C 120.1(12) . . ?
C13C C12C H12C 120.0 . . ?
C11C C12C H12C 120.0 . . ?
C14C C13C C12C 121.0(13) . . ?
C14C C13C H13C 119.5 . . ?
C12C C13C H13C 119.5 . . ?
C15C C14C C13C 120.2(12) . . ?
C15C C14C O1C 124.5(11) . . ?
C13C C14C O1C 115.3(12) . . ?
C14C C15C C16C 120.1(11) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C11C C16C C15C 120.4(12) . . ?
C11C C16C H16C 119.8 . . ?
C15C C16C H16C 119.8 . . ?
O1C C17C C18C 108.5(9) . . ?
O1C C17C H17E 110.0 . . ?
C18C C17C H17E 110.0 . . ?
O1C C17C H17F 110.0 . . ?
C18C C17C H17F 110.0 . . ?
H17E C17C H17F 108.4 . . ?
C17C C18C C19C 111.2(10) . . ?
C17C C18C H18E 109.4 . . ?
C19C C18C H18E 109.4 . . ?
C17C C18C H18F 109.4 . . ?
C19C C18C H18F 109.4 . . ?
H18E C18C H18F 108.0 . . ?
C20C C19C C18C 112.9(9) . . ?
C20C C19C H19E 109.0 . . ?
C18C C19C H19E 109.0 . . ?
C20C C19C H19F 109.0 . . ?
C18C C19C H19F 109.0 . . ?
H19E C19C H19F 107.8 . . ?
C19C C20C C21C 113.6(9) . . ?
C19C C20C H20E 108.8 . . ?
C21C C20C H20E 108.8 . . ?
C19C C20C H20F 108.8 . . ?
C21C C20C H20F 108.8 . . ?
H20E C20C H20F 107.7 . . ?
C22C C21C C20C 112.9(9) . . ?
C22C C21C H21E 109.0 . . ?
C20C C21C H21E 109.0 . . ?
C22C C21C H21F 109.0 . . ?
C20C C21C H21F 109.0 . . ?
H21E C21C H21F 107.8 . . ?
C21C C22C C23C 112.9(9) . . ?
C21C C22C H22E 109.0 . . ?
C23C C22C H22E 109.0 . . ?
C21C C22C H22F 109.0 . . ?
C23C C22C H22F 109.0 . . ?
H22E C22C H22F 107.8 . . ?
C24C C23C C22C 113.2(9) . . ?
C24C C23C H23E 108.9 . . ?
C22C C23C H23E 108.9 . . ?
C24C C23C H23F 108.9 . . ?
C22C C23C H23F 108.9 . . ?
H23E C23C H23F 107.7 . . ?
C23C C24C C25C 113.4(9) . . ?
C23C C24C H24E 108.9 . . ?
C25C C24C H24E 108.9 . . ?
C23C C24C H24F 108.9 . . ?
C25C C24C H24F 108.9 . . ?
H24E C24C H24F 107.7 . . ?
C24C C25C C26C 114.3(10) . . ?
C24C C25C H25E 108.7 . . ?
C26C C25C H25E 108.7 . . ?
C24C C25C H25F 108.7 . . ?
C26C C25C H25F 108.7 . . ?
H25E C25C H25F 107.6 . . ?
C27C C26C C25C 113.4(9) . . ?
C27C C26C H26E 108.9 . . ?
C25C C26C H26E 108.9 . . ?
C27C C26C H26F 108.9 . . ?
C25C C26C H26F 108.9 . . ?
H26E C26C H26F 107.7 . . ?
C26C C27C C28C 114.3(10) . . ?
C26C C27C H27E 108.7 . . ?
C28C C27C H27E 108.7 . . ?
C26C C27C H27F 108.7 . . ?
C28C C27C H27F 108.7 . . ?
H27E C27C H27F 107.6 . . ?
C27C C28C C29C 112.6(10) . . ?
C27C C28C H28E 109.1 . . ?
C29C C28C H28E 109.1 . . ?
C27C C28C H28F 109.1 . . ?
C29C C28C H28F 109.1 . . ?
H28E C28C H28F 107.8 . . ?
C28C C29C C30C 113.2(10) . . ?
C28C C29C H29E 108.9 . . ?
C30C C29C H29E 108.9 . . ?
C28C C29C H29F 108.9 . . ?
C30C C29C H29F 108.9 . . ?
H29E C29C H29F 107.8 . . ?
C29C C30C C31C 112.9(10) . . ?
C29C C30C H30E 109.0 . . ?
C31C C30C H30E 109.0 . . ?
C29C C30C H30F 109.0 . . ?
C31C C30C H30F 109.0 . . ?
H30E C30C H30F 107.8 . . ?
C30C C31C C32C 115.9(10) . . ?
C30C C31C H31E 108.3 . . ?
C32C C31C H31E 108.3 . . ?
C30C C31C H31F 108.3 . . ?
C32C C31C H31F 108.3 . . ?
H31E C31C H31F 107.4 . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
O2C C33C C34C 108.4(10) . . ?
O2C C33C H33E 110.0 . . ?
C34C C33C H33E 110.0 . . ?
O2C C33C H33F 110.0 . . ?
C34C C33C H33F 110.0 . . ?
H33E C33C H33F 108.4 . . ?
C35C C34C C33C 108.4(11) . . ?
C35C C34C H34E 110.0 . . ?
C33C C34C H34E 110.0 . . ?
C35C C34C H34F 110.0 . . ?
C33C C34C H34F 110.0 . . ?
H34E C34C H34F 108.4 . . ?
C36C C35C C34C 112.6(12) . . ?
C36C C35C H35E 109.1 . . ?
C34C C35C H35E 109.1 . . ?
C36C C35C H35F 109.1 . . ?
C34C C35C H35F 109.1 . . ?
H35E C35C H35F 107.8 . . ?
C35C C36C C37C 113.8(12) . . ?
C35C C36C H36E 108.8 . . ?
C37C C36C H36E 108.8 . . ?
C35C C36C H36F 108.8 . . ?
C37C C36C H36F 108.8 . . ?
H36E C36C H36F 107.7 . . ?
C36C C37C C38C 117.2(12) . . ?
C36C C37C H37E 108.0 . . ?
C38C C37C H37E 108.0 . . ?
C36C C37C H37F 108.0 . . ?
C38C C37C H37F 108.0 . . ?
H37E C37C H37F 107.2 . . ?
C39C C38C C37C 116.5(12) . . ?
C39C C38C H38E 108.2 . . ?
C37C C38C H38E 108.2 . . ?
C39C C38C H38F 108.2 . . ?
C37C C38C H38F 108.2 . . ?
H38E C38C H38F 107.3 . . ?
C40C C39C C38C 115.0(12) . . ?
C40C C39C H39E 108.5 . . ?
C38C C39C H39E 108.5 . . ?
C40C C39C H39F 108.5 . . ?
C38C C39C H39F 108.5 . . ?
H39E C39C H39F 107.5 . . ?
C39C C40C C41C 115.9(12) . . ?
C39C C40C H40E 108.3 . . ?
C41C C40C H40E 108.3 . . ?
C39C C40C H40F 108.3 . . ?
C41C C40C H40F 108.3 . . ?
H40E C40C H40F 107.4 . . ?
C42C C41C C40C 115.3(12) . . ?
C42C C41C H41E 108.4 . . ?
C40C C41C H41E 108.4 . . ?
C42C C41C H41F 108.4 . . ?
C40C C41C H41F 108.4 . . ?
H41E C41C H41F 107.5 . . ?
C41C C42C C43C 114.7(12) . . ?
C41C C42C H42E 108.6 . . ?
C43C C42C H42E 108.6 . . ?
C41C C42C H42F 108.6 . . ?
C43C C42C H42F 108.6 . . ?
H42E C42C H42F 107.6 . . ?
C44C C43C C42C 114.6(12) . . ?
C44C C43C H43E 108.6 . . ?
C42C C43C H43E 108.6 . . ?
C44C C43C H43F 108.6 . . ?
C42C C43C H43F 108.6 . . ?
H43E C43C H43F 107.6 . . ?
C43C C44C C45C 114.0(12) . . ?
C43C C44C H44E 108.7 . . ?
C45C C44C H44E 108.7 . . ?
C43C C44C H44F 108.7 . . ?
C45C C44C H44F 108.7 . . ?
H44E C44C H44F 107.6 . . ?
C44C C45C C46C 115.1(12) . . ?
C44C C45C H45E 108.5 . . ?
C46C C45C H45E 108.5 . . ?
C44C C45C H45F 108.5 . . ?
C46C C45C H45F 108.5 . . ?
H45E C45C H45F 107.5 . . ?
C45C C46C C47C 113.8(12) . . ?
C45C C46C H46E 108.8 . . ?
C47C C46C H46E 108.8 . . ?
C45C C46C H46F 108.8 . . ?
C47C C46C H46F 108.8 . . ?
H46E C46C H46F 107.7 . . ?
C46C C47C C48C 114.6(13) . . ?
C46C C47C H47E 108.6 . . ?
C48C C47C H47E 108.6 . . ?
C46C C47C H47F 108.6 . . ?
C48C C47C H47F 108.6 . . ?
H47E C47C H47F 107.6 . . ?
C47C C48C H48G 109.5 . . ?
C47C C48C H48H 109.5 . . ?
H48G C48C H48H 109.5 . . ?
C47C C48C H48I 109.5 . . ?
H48G C48C H48I 109.5 . . ?
H48H C48C H48I 109.5 . . ?
N1C C49C C1C 175.3(14) . . ?
C14D O1D C17D 118.2(10) . . ?
C2D C1D C49D 129.5(13) . . ?
C2D C1D C5D 108.6(11) . . ?
C49D C1D C5D 120.8(13) . . ?
C8D O2D C33D 119.7(10) . . ?
C3D C2D C1D 110.6(13) . . ?
C3D C2D C11D 124.1(14) . . ?
C1D C2D C11D 125.3(15) . . ?
C2D C3D C4D 108.5(13) . . ?
C2D C3D H3D 125.8 . . ?
C4D C3D H3D 125.8 . . ?
C10D C4D C5D 125.2(15) . . ?
C10D C4D C3D 130.5(15) . . ?
C5D C4D C3D 104.2(13) . . ?
C6D C5D C4D 126.1(15) . . ?
C6D C5D C1D 125.8(15) . . ?
C4D C5D C1D 108.0(13) . . ?
C5D C6D C7D 135.4(16) . . ?
C5D C6D H6D 112.3 . . ?
C7D C6D H6D 112.3 . . ?
C6D C7D C8D 123.3(13) . . ?
C6D C7D H7D 118.4 . . ?
C8D C7D H7D 118.4 . . ?
O2D C8D C9D 111.6(11) . . ?
O2D C8D C7D 121.4(12) . . ?
C9D C8D C7D 126.9(12) . . ?
C10D C9D C8D 129.1(12) . . ?
C10D C9D H9D 115.4 . . ?
C8D C9D H9D 115.4 . . ?
C4D C10D C9D 133.3(14) . . ?
C4D C10D H10D 113.4 . . ?
C9D C10D H10D 113.4 . . ?
C12D C11D C2D 123.9(14) . . ?
C12D C11D C16D 120.1(12) . . ?
C2D C11D C16D 115.9(13) . . ?
C13D C12D C11D 118.0(13) . . ?
C13D C12D H12D 121.0 . . ?
C11D C12D H12D 121.0 . . ?
C12D C13D C14D 123.4(14) . . ?
C12D C13D H13D 118.3 . . ?
C14D C13D H13D 118.3 . . ?
O1D C14D C13D 115.2(11) . . ?
O1D C14D C15D 123.6(11) . . ?
C13D C14D C15D 121.2(12) . . ?
C14D C15D C16D 118.5(11) . . ?
C14D C15D H15D 120.7 . . ?
C16D C15D H15D 120.7 . . ?
C15D C16D C11D 118.6(11) . . ?
C15D C16D H16D 120.7 . . ?
C11D C16D H16D 120.7 . . ?
O1D C17D C18D 106.7(10) . . ?
O1D C17D H17G 110.4 . . ?
C18D C17D H17G 110.4 . . ?
O1D C17D H17H 110.4 . . ?
C18D C17D H17H 110.4 . . ?
H17G C17D H17H 108.6 . . ?
C17D C18D C19D 113.9(11) . . ?
C17D C18D H18G 108.8 . . ?
C19D C18D H18G 108.8 . . ?
C17D C18D H18H 108.8 . . ?
C19D C18D H18H 108.8 . . ?
H18G C18D H18H 107.7 . . ?
C20D C19D C18D 113.4(10) . . ?
C20D C19D H19G 108.9 . . ?
C18D C19D H19G 108.9 . . ?
C20D C19D H19H 108.9 . . ?
C18D C19D H19H 108.9 . . ?
H19G C19D H19H 107.7 . . ?
C19D C20D C21D 116.0(11) . . ?
C19D C20D H20G 108.3 . . ?
C21D C20D H20G 108.3 . . ?
C19D C20D H20H 108.3 . . ?
C21D C20D H20H 108.3 . . ?
H20G C20D H20H 107.4 . . ?
C22D C21D C20D 113.7(11) . . ?
C22D C21D H21G 108.8 . . ?
C20D C21D H21G 108.8 . . ?
C22D C21D H21H 108.8 . . ?
C20D C21D H21H 108.8 . . ?
H21G C21D H21H 107.7 . . ?
C21D C22D C23D 114.2(11) . . ?
C21D C22D H22G 108.7 . . ?
C23D C22D H22G 108.7 . . ?
C21D C22D H22H 108.7 . . ?
C23D C22D H22H 108.7 . . ?
H22G C22D H22H 107.6 . . ?
C24D C23D C22D 114.5(11) . . ?
C24D C23D H23G 108.6 . . ?
C22D C23D H23G 108.6 . . ?
C24D C23D H23H 108.6 . . ?
C22D C23D H23H 108.6 . . ?
H23G C23D H23H 107.6 . . ?
C23D C24D C25D 115.1(11) . . ?
C23D C24D H24G 108.5 . . ?
C25D C24D H24G 108.5 . . ?
C23D C24D H24H 108.5 . . ?
C25D C24D H24H 108.5 . . ?
H24G C24D H24H 107.5 . . ?
C26D C25D C24D 116.0(11) . . ?
C26D C25D H25G 108.3 . . ?
C24D C25D H25G 108.3 . . ?
C26D C25D H25H 108.3 . . ?
C24D C25D H25H 108.3 . . ?
H25G C25D H25H 107.4 . . ?
C25D C26D C27D 115.9(11) . . ?
C25D C26D H26G 108.3 . . ?
C27D C26D H26G 108.3 . . ?
C25D C26D H26H 108.3 . . ?
C27D C26D H26H 108.3 . . ?
H26G C26D H26H 107.4 . . ?
C28D C27D C26D 115.5(11) . . ?
C28D C27D H27G 108.4 . . ?
C26D C27D H27G 108.4 . . ?
C28D C27D H27H 108.4 . . ?
C26D C27D H27H 108.4 . . ?
H27G C27D H27H 107.5 . . ?
C29D C28D C27D 114.7(12) . . ?
C29D C28D H28G 108.6 . . ?
C27D C28D H28G 108.6 . . ?
C29D C28D H28H 108.6 . . ?
C27D C28D H28H 108.6 . . ?
H28G C28D H28H 107.6 . . ?
C28D C29D C30D 116.3(12) . . ?
C28D C29D H29G 108.2 . . ?
C30D C29D H29G 108.2 . . ?
C28D C29D H29H 108.2 . . ?
C30D C29D H29H 108.2 . . ?
H29G C29D H29H 107.4 . . ?
C31D C30D C29D 115.0(12) . . ?
C31D C30D H30G 108.5 . . ?
C29D C30D H30G 108.5 . . ?
C31D C30D H30H 108.5 . . ?
C29D C30D H30H 108.5 . . ?
H30G C30D H30H 107.5 . . ?
C30D C31D C32D 115.4(12) . . ?
C30D C31D H31G 108.4 . . ?
C32D C31D H31G 108.4 . . ?
C30D C31D H31H 108.4 . . ?
C32D C31D H31H 108.4 . . ?
H31G C31D H31H 107.5 . . ?
C31D C32D H32J 109.5 . . ?
C31D C32D H32K 109.5 . . ?
H32J C32D H32K 109.5 . . ?
C31D C32D H32L 109.5 . . ?
H32J C32D H32L 109.5 . . ?
H32K C32D H32L 109.5 . . ?
O2D C33D C34D 108.0(10) . . ?
O2D C33D H33G 110.1 . . ?
C34D C33D H33G 110.1 . . ?
O2D C33D H33H 110.1 . . ?
C34D C33D H33H 110.1 . . ?
H33G C33D H33H 108.4 . . ?
C33D C34D C35D 111.9(10) . . ?
C33D C34D H34G 109.2 . . ?
C35D C34D H34G 109.2 . . ?
C33D C34D H34H 109.2 . . ?
C35D C34D H34H 109.2 . . ?
H34G C34D H34H 107.9 . . ?
C36D C35D C34D 113.2(9) . . ?
C36D C35D H35G 108.9 . . ?
C34D C35D H35G 108.9 . . ?
C36D C35D H35H 108.9 . . ?
C34D C35D H35H 108.9 . . ?
H35G C35D H35H 107.8 . . ?
C35D C36D C37D 113.6(9) . . ?
C35D C36D H36G 108.9 . . ?
C37D C36D H36G 108.9 . . ?
C35D C36D H36H 108.9 . . ?
C37D C36D H36H 108.9 . . ?
H36G C36D H36H 107.7 . . ?
C38D C37D C36D 113.8(9) . . ?
C38D C37D H37G 108.8 . . ?
C36D C37D H37G 108.8 . . ?
C38D C37D H37H 108.8 . . ?
C36D C37D H37H 108.8 . . ?
H37G C37D H37H 107.7 . . ?
C39D C38D C37D 115.1(10) . . ?
C39D C38D H38G 108.5 . . ?
C37D C38D H38G 108.5 . . ?
C39D C38D H38H 108.5 . . ?
C37D C38D H38H 108.5 . . ?
H38G C38D H38H 107.5 . . ?
C40D C39D C38D 114.6(9) . . ?
C40D C39D H39G 108.6 . . ?
C38D C39D H39G 108.6 . . ?
C40D C39D H39H 108.6 . . ?
C38D C39D H39H 108.6 . . ?
H39G C39D H39H 107.6 . . ?
C41D C40D C39D 115.2(10) . . ?
C41D C40D H40G 108.5 . . ?
C39D C40D H40G 108.5 . . ?
C41D C40D H40H 108.5 . . ?
C39D C40D H40H 108.5 . . ?
H40G C40D H40H 107.5 . . ?
C40D C41D C42D 115.5(10) . . ?
C40D C41D H41G 108.4 . . ?
C42D C41D H41G 108.4 . . ?
C40D C41D H41H 108.4 . . ?
C42D C41D H41H 108.4 . . ?
H41G C41D H41H 107.5 . . ?
C43D C42D C41D 115.1(10) . . ?
C43D C42D H42G 108.5 . . ?
C41D C42D H42G 108.5 . . ?
C43D C42D H42H 108.5 . . ?
C41D C42D H42H 108.5 . . ?
H42G C42D H42H 107.5 . . ?
C42D C43D C44D 114.8(10) . . ?
C42D C43D H43G 108.6 . . ?
C44D C43D H43G 108.6 . . ?
C42D C43D H43H 108.6 . . ?
C44D C43D H43H 108.6 . . ?
H43G C43D H43H 107.6 . . ?
C45D C44D C43D 114.9(10) . . ?
C45D C44D H44G 108.5 . . ?
C43D C44D H44G 108.5 . . ?
C45D C44D H44H 108.5 . . ?
C43D C44D H44H 108.5 . . ?
H44G C44D H44H 107.5 . . ?
C46D C45D C44D 115.1(11) . . ?
C46D C45D H45G 108.5 . . ?
C44D C45D H45G 108.5 . . ?
C46D C45D H45H 108.5 . . ?
C44D C45D H45H 108.5 . . ?
H45G C45D H45H 107.5 . . ?
C47D C46D C45D 114.2(11) . . ?
C47D C46D H46G 108.7 . . ?
C45D C46D H46G 108.7 . . ?
C47D C46D H46H 108.7 . . ?
C45D C46D H46H 108.7 . . ?
H46G C46D H46H 107.6 . . ?
C46D C47D C48D 117.1(12) . . ?
C46D C47D H47G 108.0 . . ?
C48D C47D H47G 108.0 . . ?
C46D C47D H47H 108.0 . . ?
C48D C47D H47H 108.0 . . ?
H47G C47D H47H 107.3 . . ?
C47D C48D H48J 109.5 . . ?
C47D C48D H48K 109.5 . . ?
H48J C48D H48K 109.5 . . ?
C47D C48D H48L 109.5 . . ?
H48J C48D H48L 109.5 . . ?
H48K C48D H48L 109.5 . . ?
N1D C49D C1D 173.5(15) . . ?

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
C49A C1A C2A C3A -179.5(12) . . . . ?
C5A C1A C2A C3A -0.5(13) . . . . ?
C49A C1A C2A C11A 0(2) . . . . ?
C5A C1A C2A C11A 178.6(12) . . . . ?
C1A C2A C3A C4A -1.2(13) . . . . ?
C11A C2A C3A C4A 179.7(10) . . . . ?
C2A C3A C4A C10A -177.5(11) . . . . ?
C2A C3A C4A C5A 2.5(13) . . . . ?
C10A C4A C5A C6A -1(2) . . . . ?
C3A C4A C5A C6A 178.6(11) . . . . ?
C10A C4A C5A C1A 177.3(11) . . . . ?
C3A C4A C5A C1A -2.6(12) . . . . ?
C2A C1A C5A C6A -179.2(12) . . . . ?
C49A C1A C5A C6A -0.1(18) . . . . ?
C2A C1A C5A C4A 2.0(12) . . . . ?
C49A C1A C5A C4A -178.9(10) . . . . ?
C4A C5A C6A C7A -1(2) . . . . ?
C1A C5A C6A C7A -179.3(12) . . . . ?
C5A C6A C7A C8A 2(2) . . . . ?
C33A O2A C8A C9A -178.8(10) . . . . ?
C33A O2A C8A C7A 2.1(14) . . . . ?
C6A C7A C8A O2A 178.5(10) . . . . ?
C6A C7A C8A C9A 0(2) . . . . ?
O2A C8A C9A C10A 180.0(11) . . . . ?
C7A C8A C9A C10A -1(2) . . . . ?
C5A C4A C10A C9A 2(2) . . . . ?
C3A C4A C10A C9A -178.4(11) . . . . ?
C8A C9A C10A C4A 0(2) . . . . ?
C3A C2A C11A C12A 169.2(11) . . . . ?
C1A C2A C11A C12A -9.7(19) . . . . ?
C3A C2A C11A C16A -8.6(17) . . . . ?
C1A C2A C11A C16A 172.4(12) . . . . ?
C16A C11A C12A C13A -1.7(17) . . . . ?
C2A C11A C12A C13A -179.6(10) . . . . ?
C11A C12A C13A C14A 2.9(17) . . . . ?
C17A O1A C14A C15A 4.2(17) . . . . ?
C17A O1A C14A C13A -179.6(10) . . . . ?
C12A C13A C14A O1A 179.1(11) . . . . ?
C12A C13A C14A C15A -4.4(17) . . . . ?
O1A C14A C15A C16A -179.2(11) . . . . ?
C13A C14A C15A C16A 4.7(18) . . . . ?
C14A C15A C16A C11A -3.7(17) . . . . ?
C12A C11A C16A C15A 2.1(16) . . . . ?
C2A C11A C16A C15A -179.9(11) . . . . ?
C14A O1A C17A C18A 173.9(11) . . . . ?
O1A C17A C18A C19A 173.9(10) . . . . ?
C17A C18A C19A C20A 179.7(12) . . . . ?
C18A C19A C20A C21A 174.4(11) . . . . ?
C19A C20A C21A C22A 178.1(12) . . . . ?
C20A C21A C22A C23A 177.6(12) . . . . ?
C21A C22A C23A C24A -179.6(12) . . . . ?
C22A C23A C24A C25A -177.6(12) . . . . ?
C23A C24A C25A C26A -179.1(13) . . . . ?
C24A C25A C26A C27A 178.9(12) . . . . ?
C25A C26A C27A C28A 178.7(13) . . . . ?
C26A C27A C28A C29A 179.9(12) . . . . ?
C27A C28A C29A C30A 179.9(12) . . . . ?
C28A C29A C30A C31A -177.8(12) . . . . ?
C29A C30A C31A C32A 180.0(12) . . . . ?
C8A O2A C33A C34A -177.9(10) . . . . ?
O2A C33A C34A C35A -171.7(9) . . . . ?
C33A C34A C35A C36A -173.9(10) . . . . ?
C34A C35A C36A C37A -178.1(10) . . . . ?
C35A C36A C37A C38A 179.7(10) . . . . ?
C36A C37A C38A C39A -177.7(9) . . . . ?
C37A C38A C39A C40A -178.9(10) . . . . ?
C38A C39A C40A C41A -179.3(10) . . . . ?
C39A C40A C41A C42A -178.8(10) . . . . ?
C40A C41A C42A C43A 179.3(10) . . . . ?
C41A C42A C43A C44A -179.6(10) . . . . ?
C42A C43A C44A C45A -178.2(10) . . . . ?
C43A C44A C45A C46A -179.9(11) . . . . ?
C44A C45A C46A C47A 179.9(11) . . . . ?
C45A C46A C47A C48A 177.1(12) . . . . ?
C49B C1B C2B C3B -174.1(14) . . . . ?
C5B C1B C2B C3B 2.5(17) . . . . ?
C49B C1B C2B C11B 3(2) . . . . ?
C5B C1B C2B C11B 179.8(14) . . . . ?
C1B C2B C3B C4B -3.6(18) . . . . ?
C11B C2B C3B C4B 179.1(12) . . . . ?
C2B C3B C4B C5B 3.5(18) . . . . ?
C2B C3B C4B C10B 179.4(14) . . . . ?
C10B C4B C5B C6B 5(3) . . . . ?
C3B C4B C5B C6B -178.5(12) . . . . ?
C10B C4B C5B C1B -178.1(12) . . . . ?
C3B C4B C5B C1B -2.0(16) . . . . ?
C2B C1B C5B C4B -0.1(16) . . . . ?
C49B C1B C5B C4B 177.1(12) . . . . ?
C2B C1B C5B C6B 176.5(14) . . . . ?
C49B C1B C5B C6B -6(2) . . . . ?
C4B C5B C6B C7B -2(3) . . . . ?
C1B C5B C6B C7B -178.2(14) . . . . ?
C5B C6B C7B C8B -3(2) . . . . ?
C33B O2B C8B C7B 3.0(15) . . . . ?
C33B O2B C8B C9B 180.0(9) . . . . ?
C6B C7B C8B O2B -179.5(11) . . . . ?
C6B C7B C8B C9B 4(2) . . . . ?
O2B C8B C9B C10B -179.3(11) . . . . ?
C7B C8B C9B C10B -2.3(18) . . . . ?
C8B C9B C10B C4B 2(2) . . . . ?
C5B C4B C10B C9B -5(3) . . . . ?
C3B C4B C10B C9B 179.9(12) . . . . ?
C3B C2B C11B C12B 179.5(12) . . . . ?
C1B C2B C11B C12B 2(2) . . . . ?
C3B C2B C11B C16B -4(2) . . . . ?
C1B C2B C11B C16B 178.8(12) . . . . ?
C2B C11B C12B C13B 176.5(12) . . . . ?
C16B C11B C12B C13B 0.1(16) . . . . ?
C11B C12B C13B C14B -1.9(16) . . . . ?
C12B C13B C14B O1B -175.5(10) . . . . ?
C12B C13B C14B C15B 2.9(16) . . . . ?
C17B O1B C14B C13B 178.5(9) . . . . ?
C17B O1B C14B C15B 0.0(14) . . . . ?
C13B C14B C15B C16B -1.7(16) . . . . ?
O1B C14B C15B C16B 176.5(9) . . . . ?
C14B C15B C16B C11B -0.3(15) . . . . ?
C2B C11B C16B C15B -175.6(12) . . . . ?
C12B C11B C16B C15B 1.0(14) . . . . ?
C14B O1B C17B C18B -177.5(9) . . . . ?
O1B C17B C18B C19B -170.9(9) . . . . ?
C17B C18B C19B C20B -178.9(10) . . . . ?
C18B C19B C20B C21B -176.8(9) . . . . ?
C19B C20B C21B C22B 179.0(10) . . . . ?
C20B C21B C22B C23B -178.3(9) . . . . ?
C21B C22B C23B C24B -179.2(10) . . . . ?
C22B C23B C24B C25B -178.7(9) . . . . ?
C23B C24B C25B C26B 179.7(10) . . . . ?
C24B C25B C26B C27B 179.1(10) . . . . ?
C25B C26B C27B C28B 179.6(10) . . . . ?
C26B C27B C28B C29B 177.9(10) . . . . ?
C27B C28B C29B C30B 179.0(10) . . . . ?
C28B C29B C30B C31B -178.6(10) . . . . ?
C29B C30B C31B C32B -179.5(11) . . . . ?
C8B O2B C33B C34B 176.3(10) . . . . ?
O2B C33B C34B C35B 176.5(10) . . . . ?
C33B C34B C35B C36B 176.6(12) . . . . ?
C34B C35B C36B C37B -179.8(11) . . . . ?
C35B C36B C37B C38B 178.9(12) . . . . ?
C36B C37B C38B C39B 178.8(11) . . . . ?
C37B C38B C39B C40B 178.5(12) . . . . ?
C38B C39B C40B C41B 179.3(11) . . . . ?
C39B C40B C41B C42B -179.0(12) . . . . ?
C40B C41B C42B C43B 178.1(11) . . . . ?
C41B C42B C43B C44B 177.8(12) . . . . ?
C42B C43B C44B C45B 179.8(11) . . . . ?
C43B C44B C45B C46B -178.8(12) . . . . ?
C44B C45B C46B C47B 180.0(11) . . . . ?
C45B C46B C47B C48B -176.1(13) . . . . ?
C49C C1C C2C C3C -179.8(12) . . . . ?
C5C C1C C2C C3C -0.2(12) . . . . ?
C49C C1C C2C C11C 2.6(19) . . . . ?
C5C C1C C2C C11C -177.7(11) . . . . ?
C1C C2C C3C C4C 1.8(13) . . . . ?
C11C C2C C3C C4C 179.3(10) . . . . ?
C2C C3C C4C C10C -179.2(10) . . . . ?
C2C C3C C4C C5C -2.6(13) . . . . ?
C2C C1C C5C C6C -178.7(11) . . . . ?
C49C C1C C5C C6C 1.0(19) . . . . ?
C2C C1C C5C C4C -1.4(13) . . . . ?
C49C C1C C5C C4C 178.3(10) . . . . ?
C3C C4C C5C C6C 179.8(10) . . . . ?
C10C C4C C5C C6C -4(2) . . . . ?
C3C C4C C5C C1C 2.5(13) . . . . ?
C10C C4C C5C C1C 179.0(11) . . . . ?
C1C C5C C6C C7C 179.7(12) . . . . ?
C4C C5C C6C C7C 3(2) . . . . ?
C5C C6C C7C C8C -2(2) . . . . ?
C33C O2C C8C C7C 4.4(15) . . . . ?
C33C O2C C8C C9C -175.7(9) . . . . ?
C6C C7C C8C O2C -179.0(10) . . . . ?
C6C C7C C8C C9C 1(2) . . . . ?
O2C C8C C9C C10C -179.6(11) . . . . ?
C7C C8C C9C C10C 0(2) . . . . ?
C8C C9C C10C C4C -2(2) . . . . ?
C3C C4C C10C C9C 179.8(12) . . . . ?
C5C C4C C10C C9C 4(2) . . . . ?
C1C C2C C11C C16C -171.4(11) . . . . ?
C3C C2C C11C C16C 11.5(17) . . . . ?
C1C C2C C11C C12C 7.3(18) . . . . ?
C3C C2C C11C C12C -169.8(10) . . . . ?
C16C C11C C12C C13C -3.2(17) . . . . ?
C2C C11C C12C C13C 178.0(10) . . . . ?
C11C C12C C13C C14C 2.7(18) . . . . ?
C12C C13C C14C C15C -0.3(17) . . . . ?
C12C C13C C14C O1C -179.4(11) . . . . ?
C17C O1C C14C C15C -2.9(16) . . . . ?
C17C O1C C14C C13C 176.2(10) . . . . ?
C13C C14C C15C C16C -1.3(18) . . . . ?
O1C C14C C15C C16C 177.7(10) . . . . ?
C12C C11C C16C C15C 1.6(16) . . . . ?
C2C C11C C16C C15C -179.6(11) . . . . ?
C14C C15C C16C C11C 0.7(17) . . . . ?
C14C O1C C17C C18C -175.0(10) . . . . ?
O1C C17C C18C C19C -176.1(9) . . . . ?
C17C C18C C19C C20C 179.6(10) . . . . ?
C18C C19C C20C C21C -178.5(9) . . . . ?
C19C C20C C21C C22C 180.0(10) . . . . ?
C20C C21C C22C C23C -180.0(9) . . . . ?
C21C C22C C23C C24C -179.6(10) . . . . ?
C22C C23C C24C C25C -178.4(10) . . . . ?
C23C C24C C25C C26C 180.0(10) . . . . ?
C24C C25C C26C C27C 179.8(10) . . . . ?
C25C C26C C27C C28C -179.9(11) . . . . ?
C26C C27C C28C C29C 179.0(10) . . . . ?
C27C C28C C29C C30C 179.3(11) . . . . ?
C28C C29C C30C C31C 178.6(10) . . . . ?
C29C C30C C31C C32C -179.9(11) . . . . ?
C8C O2C C33C C34C 174.3(11) . . . . ?
O2C C33C C34C C35C 176.1(10) . . . . ?
C33C C34C C35C C36C -179.6(12) . . . . ?
C34C C35C C36C C37C 176.4(11) . . . . ?
C35C C36C C37C C38C 176.0(13) . . . . ?
C36C C37C C38C C39C 174.8(12) . . . . ?
C37C C38C C39C C40C -179.6(13) . . . . ?
C38C C39C C40C C41C 179.8(12) . . . . ?
C39C C40C C41C C42C 179.0(13) . . . . ?
C40C C41C C42C C43C 178.5(12) . . . . ?
C41C C42C C43C C44C 179.3(13) . . . . ?
C42C C43C C44C C45C 179.7(12) . . . . ?
C43C C44C C45C C46C -178.8(13) . . . . ?
C44C C45C C46C C47C -179.9(12) . . . . ?
C45C C46C C47C C48C 178.5(14) . . . . ?
C49D C1D C2D C3D -163.8(12) . . . . ?
C5D C1D C2D C3D 4.1(16) . . . . ?
C49D C1D C2D C11D 15(2) . . . . ?
C5D C1D C2D C11D -176.9(11) . . . . ?
C1D C2D C3D C4D -3.4(15) . . . . ?
C11D C2D C3D C4D 177.6(10) . . . . ?
C2D C3D C4D C10D 177.9(12) . . . . ?
C2D C3D C4D C5D 1.4(15) . . . . ?
C10D C4D C5D C6D 8(2) . . . . ?
C3D C4D C5D C6D -174.7(13) . . . . ?
C10D C4D C5D C1D -175.8(12) . . . . ?
C3D C4D C5D C1D 1.0(14) . . . . ?
C2D C1D C5D C6D 172.7(13) . . . . ?
C49D C1D C5D C6D -18(2) . . . . ?
C2D C1D C5D C4D -3.1(15) . . . . ?
C49D C1D C5D C4D 166.0(10) . . . . ?
C4D C5D C6D C7D -4(3) . . . . ?
C1D C5D C6D C7D -178.9(12) . . . . ?
C5D C6D C7D C8D -6(2) . . . . ?
C33D O2D C8D C9D -174.9(9) . . . . ?
C33D O2D C8D C7D 8.7(16) . . . . ?
C6D C7D C8D O2D -175.0(11) . . . . ?
C6D C7D C8D C9D 9.2(18) . . . . ?
O2D C8D C9D C10D 179.3(11) . . . . ?
C7D C8D C9D C10D -5(2) . . . . ?
C5D C4D C10D C9D -4(2) . . . . ?
C3D C4D C10D C9D 179.6(12) . . . . ?
C8D C9D C10D C4D 1(2) . . . . ?
C3D C2D C11D C12D -166.8(12) . . . . ?
C1D C2D C11D C12D 14(2) . . . . ?
C3D C2D C11D C16D 9.4(18) . . . . ?
C1D C2D C11D C16D -169.4(11) . . . . ?
C2D C11D C12D C13D 174.1(11) . . . . ?
C16D C11D C12D C13D -1.9(17) . . . . ?
C11D C12D C13D C14D -0.2(19) . . . . ?
C17D O1D C14D C13D 169.1(10) . . . . ?
C17D O1D C14D C15D -9.8(15) . . . . ?
C12D C13D C14D O1D -174.9(11) . . . . ?
C12D C13D C14D C15D 4.0(18) . . . . ?
O1D C14D C15D C16D 173.5(10) . . . . ?
C13D C14D C15D C16D -5.3(15) . . . . ?
C14D C15D C16D C11D 3.1(15) . . . . ?
C12D C11D C16D C15D 0.5(16) . . . . ?
C2D C11D C16D C15D -175.9(10) . . . . ?
C14D O1D C17D C18D -167.0(10) . . . . ?
O1D C17D C18D C19D -173.1(10) . . . . ?
C17D C18D C19D C20D -176.7(11) . . . . ?
C18D C19D C20D C21D -178.0(11) . . . . ?
C19D C20D C21D C22D -179.7(11) . . . . ?
C20D C21D C22D C23D -179.2(11) . . . . ?
C21D C22D C23D C24D -179.5(11) . . . . ?
C22D C23D C24D C25D 179.7(12) . . . . ?
C23D C24D C25D C26D 179.8(12) . . . . ?
C24D C25D C26D C27D 178.7(12) . . . . ?
C25D C26D C27D C28D 179.5(11) . . . . ?
C26D C27D C28D C29D -179.0(12) . . . . ?
C27D C28D C29D C30D -179.4(12) . . . . ?
C28D C29D C30D C31D -176.2(12) . . . . ?
C29D C30D C31D C32D -179.5(13) . . . . ?
C8D O2D C33D C34D 159.0(10) . . . . ?
O2D C33D C34D C35D 175.8(9) . . . . ?
C33D C34D C35D C36D 173.7(10) . . . . ?
C34D C35D C36D C37D 179.7(10) . . . . ?
C35D C36D C37D C38D 178.3(10) . . . . ?
C36D C37D C38D C39D -178.6(10) . . . . ?
C37D C38D C39D C40D 179.6(10) . . . . ?
C38D C39D C40D C41D 179.3(10) . . . . ?
C39D C40D C41D C42D 179.5(10) . . . . ?
C40D C41D C42D C43D -179.6(11) . . . . ?
C41D C42D C43D C44D -178.8(10) . . . . ?
C42D C43D C44D C45D -179.7(11) . . . . ?
C43D C44D C45D C46D -177.8(11) . . . . ?
C44D C45D C46D C47D 178.3(11) . . . . ?
C45D C46D C47D C48D -176.6(12) . . . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.053

