# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_www
_database_code_depnum_ccdc_archive 'CCDC 1863991'
loop_
_audit_author_name
_audit_author_address
'Jingwei Sun'
;Huzhou University
China
;
_audit_update_record             
;
2018-08-27 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H55 N3 O2'
_chemical_formula_weight         657.91

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.3185(4)
_cell_length_b                   11.3873(4)
_cell_length_c                   20.1187(7)
_cell_angle_alpha                86.468(3)
_cell_angle_beta                 80.778(3)
_cell_angle_gamma                66.090(4)
_cell_volume                     1926.40(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1243
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      65.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8568
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15968
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         62.47
_reflns_number_total             5819
_reflns_number_gt                5529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.7000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5819
_refine_ls_number_parameters     665
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1890
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.8566(6) 1.5662(5) 0.0105(3) 0.0670(14) Uani 1 1 d U . .
C2 C -1.7176(5) 1.4683(4) 0.0294(2) 0.0586(12) Uani 1 1 d U . .
C3 C -1.6343(6) 1.5028(5) 0.0718(3) 0.0687(14) Uani 1 1 d U . .
H3 H -1.6734 1.5864 0.0881 0.082 Uiso 1 1 calc R . .
C4 C -1.6598(5) 1.3423(5) 0.0080(2) 0.0581(12) Uani 1 1 d U . .
H4 H -1.7154 1.3176 -0.0188 0.070 Uiso 1 1 calc R . .
C5 C -1.4938(6) 1.4114(5) 0.0890(3) 0.0670(14) Uani 1 1 d U . .
H5 H -1.4367 1.4350 0.1155 0.080 Uiso 1 1 calc R . .
C6 C -1.5213(5) 1.2536(4) 0.0262(2) 0.0556(11) Uani 1 1 d U . .
H6 H -1.4834 1.1699 0.0102 0.067 Uiso 1 1 calc R . .
C7 C -1.4360(5) 1.2832(5) 0.0670(2) 0.0566(12) Uani 1 1 d U . .
C8 C -1.2815(5) 1.1980(4) 0.0853(2) 0.0585(12) Uani 1 1 d U . .
H8 H -1.2178 1.2387 0.0940 0.070 Uiso 1 1 calc R . .
C9 C -1.2176(5) 1.0673(4) 0.0912(2) 0.0531(11) Uani 1 1 d U . .
C10 C -1.3054(5) 0.9924(4) 0.0834(2) 0.0543(11) Uani 1 1 d U . .
C11 C -1.0553(5) 0.9947(4) 0.1082(2) 0.0535(11) Uani 1 1 d U . .
C12 C -0.9356(5) 1.0383(4) 0.0861(3) 0.0595(12) Uani 1 1 d U . .
H12 H -0.9569 1.1119 0.0599 0.071 Uiso 1 1 calc R . .
C13 C -1.0171(6) 0.8828(4) 0.1463(3) 0.0609(12) Uani 1 1 d U . .
H13 H -1.0950 0.8519 0.1611 0.073 Uiso 1 1 calc R . .
C14 C -0.7867(5) 0.9722(4) 0.1030(3) 0.0581(12) Uani 1 1 d U . .
H14 H -0.7095 1.0043 0.0892 0.070 Uiso 1 1 calc R . .
C15 C -0.8655(6) 0.8159(5) 0.1628(3) 0.0634(13) Uani 1 1 d U . .
H15 H -0.8433 0.7422 0.1890 0.076 Uiso 1 1 calc R . .
C16 C -0.7470(5) 0.8601(4) 0.1398(2) 0.0513(11) Uani 1 1 d U . .
C18 C -0.2712(6) 0.5715(5) 0.2278(3) 0.0645(13) Uani 1 1 d U C .
H18 H -0.3263 0.5895 0.2742 0.077 Uiso 1 1 calc R . .
C19 C -0.1210(7) 0.5995(6) 0.2184(4) 0.0829(18) Uani 1 1 d U . .
H19A H -0.1473 0.6889 0.2281 0.100 Uiso 1 1 calc R A 1
H19B H -0.0655 0.5801 0.1727 0.100 Uiso 1 1 calc R A 1
C20 C -0.2284(6) 0.4324(5) 0.2085(3) 0.0671(14) Uani 1 1 d U . .
H20A H -0.3210 0.4128 0.2218 0.081 Uiso 1 1 calc R B 1
H20B H -0.2023 0.4243 0.1599 0.081 Uiso 1 1 calc R B 1
C21 C 0.018(2) 0.4986(17) 0.2501(6) 0.046(3) Uani 0.50 1 d PU C 2
H21A H -0.0045 0.5149 0.2982 0.056 Uiso 0.50 1 calc PR C 2
H21B H 0.1120 0.5144 0.2332 0.056 Uiso 0.50 1 calc PR C 2
C22 C -0.1189(17) 0.3447(12) 0.2588(7) 0.051(4) Uani 0.50 1 d PU C 2
C21' C -0.015(3) 0.506(2) 0.2714(12) 0.076(6) Uani 0.50 1 d PU C 1
C22' C -0.0935(11) 0.3356(11) 0.2391(6) 0.042(3) Uani 0.50 1 d PU C 1
H22A H -0.1351 0.3136 0.2832 0.051 Uiso 0.50 1 calc PR C 1
H22B H -0.0489 0.2584 0.2116 0.051 Uiso 0.50 1 calc PR C 1
C23 C 0.062(3) 0.350(2) 0.2398(11) 0.039(4) Uani 0.50 1 d PU C 2
C24 C 0.312(3) 0.2883(18) 0.2851(9) 0.061(5) Uani 0.50 1 d PU C 2
H24A H 0.2989 0.3771 0.2862 0.074 Uiso 0.50 1 calc PR C 2
H24B H 0.3674 0.2531 0.2411 0.074 Uiso 0.50 1 calc PR C 2
C25 C -0.1066(12) 0.2331(10) 0.2634(5) 0.067(2) Uani 0.50 1 d PU C 2
H25 H -0.1793 0.2133 0.2449 0.080 Uiso 0.50 1 calc PR C 2
C26 C 0.0152(12) 0.1270(10) 0.2962(6) 0.069(2) Uani 0.50 1 d PDU C 2
H26A H -0.0255 0.1284 0.3438 0.083 Uiso 0.50 1 calc PR C 2
H26B H 0.0252 0.0466 0.2780 0.083 Uiso 0.50 1 calc PR C 2
C27 C 0.157(4) 0.283(3) 0.2954(13) 0.082(10) Uani 0.50 1 d PU C 2
H27 H 0.0981 0.3205 0.3392 0.098 Uiso 0.50 1 calc PR C 2
C23' C 0.035(3) 0.373(3) 0.2469(14) 0.069(9) Uani 0.50 1 d PU C 1
C24' C 0.292(2) 0.3205(17) 0.3018(7) 0.047(3) Uani 0.50 1 d PU C 1
H24' H 0.3564 0.3122 0.2574 0.056 Uiso 0.50 1 calc PR C 1
C25' C 0.2250(14) 0.4582(11) 0.3183(5) 0.069(2) Uani 0.50 1 d PU C 1
H25A H 0.3088 0.4893 0.3081 0.083 Uiso 0.50 1 calc PR C 1
H25B H 0.1883 0.4685 0.3664 0.083 Uiso 0.50 1 calc PR C 1
C26' C 0.0891(13) 0.5407(9) 0.2816(6) 0.066(2) Uani 0.50 1 d PU C 1
H26' H 0.0837 0.6208 0.2661 0.079 Uiso 0.50 1 calc PR C 1
C27' C 0.153(2) 0.2717(19) 0.2918(8) 0.044(5) Uani 0.50 1 d PU C 1
H27' H 0.0888 0.2872 0.3365 0.053 Uiso 0.50 1 calc PR C 1
C28 C 0.1769(16) 0.125(2) 0.2903(12) 0.070(6) Uani 0.50 1 d PDU C 2
H28 H 0.2302 0.0941 0.2448 0.084 Uiso 0.50 1 calc PR C 2
C29 C 0.2813(17) 0.0529(15) 0.3349(7) 0.050(3) Uani 0.50 1 d PU C 2
H29 H 0.2245 0.0867 0.3795 0.060 Uiso 0.50 1 calc PR C 2
C30 C 0.420(2) 0.2047(13) 0.3449(8) 0.054(3) Uani 0.50 1 d PU C 2
H30A H 0.5199 0.2143 0.3404 0.065 Uiso 0.50 1 calc PR C 2
H30B H 0.3623 0.2324 0.3897 0.065 Uiso 0.50 1 calc PR C 2
C31 C 0.4478(16) 0.0634(11) 0.3312(5) 0.045(2) Uani 0.50 1 d PU C 2
C28' C 0.201(3) 0.142(2) 0.2843(9) 0.065(5) Uani 0.50 1 d PU C 1
H28A H 0.2456 0.1191 0.2376 0.078 Uiso 0.50 1 calc PR C 1
H28B H 0.1093 0.1207 0.2948 0.078 Uiso 0.50 1 calc PR C 1
C29' C 0.343(3) 0.050(2) 0.3356(13) 0.090(7) Uani 0.50 1 d PU C 1
H29A H 0.2922 0.0580 0.3821 0.107 Uiso 0.50 1 calc PR C 1
H29B H 0.3842 -0.0396 0.3227 0.107 Uiso 0.50 1 calc PR C 1
C30' C 0.386(2) 0.2487(18) 0.3400(13) 0.075(5) Uani 0.50 1 d PDU C 1
H30' H 0.3209 0.2569 0.3842 0.090 Uiso 0.50 1 calc PR C 1
C31' C 0.4900(18) 0.0950(18) 0.3297(6) 0.070(4) Uani 0.50 1 d PDU C 1
C32 C 0.3180(17) -0.0938(12) 0.3391(7) 0.083(3) Uani 0.50 1 d PU C 2
H32A H 0.3376 -0.1307 0.2947 0.099 Uiso 0.50 1 calc PR C 2
H32B H 0.2316 -0.1094 0.3662 0.099 Uiso 0.50 1 calc PR C 2
C33 C 0.4720(17) -0.1492(12) 0.3736(7) 0.090(3) Uani 0.50 1 d PDU C 2
H33A H 0.4526 -0.1908 0.4155 0.108 Uiso 0.50 1 calc PR C 2
H33B H 0.5579 -0.2126 0.3444 0.108 Uiso 0.50 1 calc PR C 2
C34 C 0.5166(12) -0.0433(10) 0.3869(5) 0.065(2) Uani 0.50 1 d PDU C 2
H34 H 0.4593 -0.0066 0.4311 0.079 Uiso 0.50 1 calc PR C 2
C35 C 0.705(3) -0.081(2) 0.3881(12) 0.070(5) Uani 0.50 1 d PDU C 2
H35 H 0.7663 -0.1021 0.3428 0.084 Uiso 0.50 1 calc PR C 2
C36 C 0.720(2) 0.0275(16) 0.4183(10) 0.109(5) Uani 0.50 1 d PDU C 2
H36A H 0.7253 0.0123 0.4655 0.164 Uiso 0.50 1 d PR C 2
H36B H 0.6302 0.1054 0.4123 0.164 Uiso 0.50 1 d PR C 2
H36C H 0.8156 0.0354 0.3966 0.164 Uiso 0.50 1 d PR C 2
C37 C 0.752(2) -0.1985(15) 0.4344(9) 0.095(4) Uani 0.50 1 d PU C 2
H37A H 0.7167 -0.2611 0.4202 0.115 Uiso 0.50 1 calc PR C 2
H37B H 0.7016 -0.1727 0.4803 0.115 Uiso 0.50 1 calc PR C 2
C38 C 0.950(4) -0.264(3) 0.4308(13) 0.113(8) Uani 0.50 1 d PU C 2
H38A H 0.9969 -0.2854 0.3842 0.135 Uiso 0.50 1 calc PR C 2
H38B H 0.9818 -0.1986 0.4443 0.135 Uiso 0.50 1 calc PR C 2
C32' C 0.5474(16) 0.2608(14) 0.3557(9) 0.096(4) Uani 0.50 1 d PDU C 1
H32C H 0.6048 0.2774 0.3141 0.115 Uiso 0.50 1 calc PR C 1
H32D H 0.5182 0.3324 0.3860 0.115 Uiso 0.50 1 calc PR C 1
C33' C 0.6513(16) 0.1403(11) 0.3866(8) 0.094(4) Uani 0.50 1 d PDU C 1
H33C H 0.7583 0.1106 0.3621 0.112 Uiso 0.50 1 calc PR C 1
H33D H 0.6552 0.1567 0.4329 0.112 Uiso 0.50 1 calc PR C 1
C34' C 0.5878(12) 0.0403(10) 0.3846(5) 0.070(3) Uani 0.50 1 d PDU C 1
H34' H 0.5149 0.0471 0.4265 0.084 Uiso 0.50 1 calc PR C 1
C35' C 0.710(5) -0.109(3) 0.375(2) 0.104(9) Uani 0.50 1 d PU C 1
H35' H 0.7825 -0.1138 0.3333 0.125 Uiso 0.50 1 calc PR C 1
C36' C 0.666(3) -0.199(2) 0.3734(13) 0.133(6) Uani 0.50 1 d PU C 1
H36D H 0.6016 -0.2018 0.4152 0.200 Uiso 0.50 1 calc PR C 1
H36E H 0.7570 -0.2786 0.3662 0.200 Uiso 0.50 1 calc PR C 1
H36F H 0.6048 -0.1843 0.3372 0.200 Uiso 0.50 1 calc PR C 1
C37' C 0.816(2) -0.129(2) 0.4382(8) 0.107(5) Uani 0.50 1 d PU C 1
H37C H 0.8198 -0.0473 0.4473 0.129 Uiso 0.50 1 calc PR C 1
H37D H 0.7627 -0.1532 0.4785 0.129 Uiso 0.50 1 calc PR C 1
C38' C 0.970(3) -0.220(2) 0.4252(13) 0.099(6) Uani 0.50 1 d PU C 1
H38C H 1.0300 -0.1870 0.3912 0.119 Uiso 0.50 1 calc PR C 1
H38D H 0.9675 -0.2959 0.4066 0.119 Uiso 0.50 1 calc PR C 1
C39 C 1.016(3) -0.374(3) 0.4700(15) 0.139(7) Uani 0.50 1 d PU C 2
H39A H 1.0002 -0.4437 0.4514 0.167 Uiso 0.50 1 calc PR C 2
H39B H 0.9566 -0.3572 0.5151 0.167 Uiso 0.50 1 calc PR C 2
C40 C 1.180(3) -0.416(3) 0.4751(13) 0.135(7) Uani 0.50 1 d PDU C 2
H40 H 1.2437 -0.4355 0.4303 0.162 Uiso 0.50 1 calc PR C 2
C41 C 1.197(5) -0.537(3) 0.5118(19) 0.179(11) Uani 0.50 1 d PDU C 2
H41A H 1.3054 -0.5980 0.5095 0.268 Uiso 0.50 1 d PR C 2
H41B H 1.1379 -0.5723 0.4912 0.268 Uiso 0.50 1 d PR C 2
H41C H 1.1514 -0.5162 0.5580 0.268 Uiso 0.50 1 d PR C 2
C42 C 1.239(7) -0.358(6) 0.514(3) 0.21(2) Uani 0.50 1 d PU C 2
H42A H 1.2591 -0.3893 0.5580 0.321 Uiso 0.50 1 d PR C 2
H42B H 1.1543 -0.2743 0.5165 0.321 Uiso 0.50 1 d PR C 2
H42C H 1.3331 -0.3539 0.4882 0.321 Uiso 0.50 1 d PR C 2
C39' C 1.0631(19) -0.2629(17) 0.4922(8) 0.097(4) Uani 0.50 1 d PU C 1
H39C H 1.0639 -0.1866 0.5108 0.117 Uiso 0.50 1 calc PR C 1
H39D H 1.0024 -0.2959 0.5260 0.117 Uiso 0.50 1 calc PR C 1
C40' C 1.222(3) -0.357(2) 0.4805(13) 0.105(5) Uani 0.50 1 d PU C 1
H40' H 1.2084 -0.4290 0.4627 0.126 Uiso 0.50 1 calc PR C 1
C41' C 1.338(3) -0.340(2) 0.4297(11) 0.130(6) Uani 0.50 1 d PU C 1
H41D H 1.3210 -0.3591 0.3865 0.195 Uiso 0.50 1 calc PR C 1
H41E H 1.4420 -0.3978 0.4380 0.195 Uiso 0.50 1 calc PR C 1
H41F H 1.3284 -0.2534 0.4305 0.195 Uiso 0.50 1 calc PR C 1
C42' C 1.273(3) -0.411(3) 0.5557(13) 0.144(8) Uani 0.50 1 d PU C 1
H42D H 1.3754 -0.4814 0.5500 0.216 Uiso 0.50 1 calc PR C 1
H42E H 1.1958 -0.4404 0.5798 0.216 Uiso 0.50 1 calc PR C 1
H42F H 1.2764 -0.3436 0.5807 0.216 Uiso 0.50 1 calc PR C 1
C43 C 0.1464(16) 0.333(2) 0.1697(8) 0.071(5) Uani 0.50 1 d PU C 2
H43A H 0.2426 0.3461 0.1683 0.106 Uiso 0.50 1 calc PR C 2
H43B H 0.0798 0.3950 0.1411 0.106 Uiso 0.50 1 calc PR C 2
H43C H 0.1715 0.2482 0.1545 0.106 Uiso 0.50 1 calc PR C 2
C44 C 0.5482(16) 0.0155(14) 0.2615(6) 0.072(3) Uani 0.50 1 d PU C 2
H44A H 0.5317 -0.0566 0.2475 0.108 Uiso 0.50 1 calc PR C 2
H44B H 0.6585 -0.0101 0.2646 0.108 Uiso 0.50 1 calc PR C 2
H44C H 0.5166 0.0834 0.2292 0.108 Uiso 0.50 1 calc PR C 2
C43' C 0.121(4) 0.308(4) 0.1700(18) 0.131(11) Uani 0.50 1 d PU C 1
H43D H 0.0753 0.3687 0.1360 0.196 Uiso 0.50 1 calc PR C 1
H43E H 0.1027 0.2319 0.1655 0.196 Uiso 0.50 1 calc PR C 1
H43F H 0.2326 0.2864 0.1649 0.196 Uiso 0.50 1 calc PR C 1
C44' C 0.586(3) 0.068(2) 0.2571(9) 0.109(6) Uani 0.50 1 d PU C 1
H44D H 0.5509 0.1454 0.2309 0.163 Uiso 0.50 1 calc PR C 1
H44E H 0.5689 0.0024 0.2362 0.163 Uiso 0.50 1 calc PR C 1
H44F H 0.6969 0.0405 0.2595 0.163 Uiso 0.50 1 calc PR C 1
N1 N -1.9680(6) 1.6469(5) -0.0056(4) 0.0894(17) Uani 1 1 d U . .
N2 N -1.3745(5) 0.9308(4) 0.0793(3) 0.0725(13) Uani 1 1 d U . .
N3 N -0.5888(5) 0.7969(4) 0.1511(2) 0.0608(11) Uani 1 1 d U . .
H3A H -0.5241 0.8277 0.1298 0.073 Uiso 1 1 calc R . .
O1 O -0.5915(5) 0.6380(4) 0.2271(2) 0.0850(13) Uani 1 1 d U . .
O2 O -0.3664(4) 0.6622(4) 0.1806(2) 0.0774(12) Uani 1 1 d U . .
C17 C -0.5228(5) 0.6936(4) 0.1910(2) 0.0558(12) Uani 1 1 d U C .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.151(7) . ?
C1 C2 1.414(7) . ?
C2 C4 1.382(7) . ?
C2 C3 1.409(7) . ?
C3 C5 1.383(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.366(7) . ?
C4 H4 0.9300 . ?
C5 C7 1.407(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.463(7) . ?
C8 C9 1.366(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.431(6) . ?
C9 C11 1.484(6) . ?
C10 N2 1.142(6) . ?
C11 C13 1.393(7) . ?
C11 C12 1.396(6) . ?
C12 C14 1.372(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.389(7) . ?
C13 H13 0.9300 . ?
C14 C16 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(7) . ?
C15 H15 0.9300 . ?
C16 N3 1.404(6) . ?
C18 O2 1.471(6) . ?
C18 C20 1.528(7) . ?
C18 C19 1.539(7) . ?
C18 H18 0.9800 . ?
C19 C21 1.541(17) . ?
C19 C21' 1.61(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22' 1.489(10) . ?
C20 C22 1.563(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.58(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.228(18) . ?
C22 C23 1.70(2) . ?
C21' C26' 1.23(3) . ?
C21' C23' 1.48(4) . ?
C22' C23' 1.46(3) . ?
C22' H22A 0.9700 . ?
C22' H22B 0.9700 . ?
C23 C43 1.48(3) . ?
C23 C27 1.51(3) . ?
C24 C27 1.45(4) . ?
C24 C30 1.69(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.488(13) . ?
C25 H25 0.9300 . ?
C26 C28 1.482(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.74(4) . ?
C27 H27 0.9800 . ?
C23' C27' 1.59(3) . ?
C23' C43' 1.69(4) . ?
C24' C30' 1.26(2) . ?
C24' C25' 1.47(2) . ?
C24' C27' 1.65(2) . ?
C24' H24' 0.9800 . ?
C25' C26' 1.511(12) . ?
C25' H25A 0.9700 . ?
C25' H25B 0.9700 . ?
C26' H26' 0.9300 . ?
C27' C28' 1.37(3) . ?
C27' H27' 0.9800 . ?
C28 C29 1.40(3) . ?
C28 H28 0.9800 . ?
C29 C32 1.563(19) . ?
C29 C31 1.593(16) . ?
C29 H29 0.9800 . ?
C30 C31 1.557(19) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C44 1.549(14) . ?
C31 C34 1.605(13) . ?
C28' C29' 1.76(3) . ?
C28' H28A 0.9700 . ?
C28' H28B 0.9700 . ?
C29' C31' 1.63(3) . ?
C29' H29A 0.9700 . ?
C29' H29B 0.9700 . ?
C30' C31' 1.63(2) . ?
C30' C32' 1.64(2) . ?
C30' H30' 0.9800 . ?
C31' C34' 1.488(9) . ?
C31' C44' 1.56(3) . ?
C32 C33 1.572(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.477(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.63(3) . ?
C34 H34 0.9800 . ?
C35 C36 1.481(10) . ?
C35 C37 1.53(3) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.68(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.41(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C32' C33' 1.489(9) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.487(9) . ?
C33' H36B 0.6858 . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' C35' 1.62(4) . ?
C34' H36B 1.1730 . ?
C34' H34' 0.9800 . ?
C35' C36' 1.26(5) . ?
C35' C37' 1.68(5) . ?
C35' H35' 0.9800 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C37' C38' 1.38(3) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' C39' 1.66(2) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39 C40 1.42(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C42 1.35(7) . ?
C40 C41 1.477(10) . ?
C40 H40 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9599 . ?
C39' C40' 1.43(3) . ?
C39' H42B 1.0069 . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C41' 1.42(3) . ?
C40' C42' 1.67(3) . ?
C40' H42B 1.1234 . ?
C40' H42C 1.0806 . ?
C40' H40' 0.9800 . ?
C41' H42C 1.1723 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42' H42A 0.2338 . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43' H43D 0.9600 . ?
C43' H43E 0.9600 . ?
C43' H43F 0.9600 . ?
C44' H44D 0.9600 . ?
C44' H44E 0.9600 . ?
C44' H44F 0.9600 . ?
N3 C17 1.365(6) . ?
N3 H3A 0.8600 . ?
O1 C17 1.208(6) . ?
O2 C17 1.336(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 178.7(6) . . ?
C4 C2 C3 119.0(4) . . ?
C4 C2 C1 123.4(4) . . ?
C3 C2 C1 117.6(4) . . ?
C5 C3 C2 119.5(4) . . ?
C5 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C6 C4 C2 120.3(4) . . ?
C6 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C3 C5 C7 121.1(4) . . ?
C3 C5 H5 119.5 . . ?
C7 C5 H5 119.5 . . ?
C4 C6 C7 122.6(4) . . ?
C4 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C5 117.5(4) . . ?
C6 C7 C8 126.6(4) . . ?
C5 C7 C8 115.6(4) . . ?
C9 C8 C7 129.3(4) . . ?
C9 C8 H8 115.4 . . ?
C7 C8 H8 115.4 . . ?
C8 C9 C10 121.7(4) . . ?
C8 C9 C11 122.3(4) . . ?
C10 C9 C11 115.9(4) . . ?
N2 C10 C9 177.7(5) . . ?
C13 C11 C12 117.9(4) . . ?
C13 C11 C9 121.9(4) . . ?
C12 C11 C9 120.2(4) . . ?
C14 C12 C11 119.9(4) . . ?
C14 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C15 C13 C11 121.8(4) . . ?
C15 C13 H13 119.1 . . ?
C11 C13 H13 119.1 . . ?
C12 C14 C16 122.6(4) . . ?
C12 C14 H14 118.7 . . ?
C16 C14 H14 118.7 . . ?
C13 C15 C16 119.6(4) . . ?
C13 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C14 C16 C15 118.2(4) . . ?
C14 C16 N3 117.7(4) . . ?
C15 C16 N3 124.1(4) . . ?
O2 C18 C20 111.4(4) . . ?
O2 C18 C19 102.1(4) . . ?
C20 C18 C19 110.1(5) . . ?
O2 C18 H18 111.0 . . ?
C20 C18 H18 111.0 . . ?
C19 C18 H18 111.0 . . ?
C18 C19 C21 114.1(8) . . ?
C18 C19 C21' 104.2(9) . . ?
C21 C19 C21' 17.2(8) . . ?
C18 C19 H19A 110.9 . . ?
C21 C19 H19A 116.7 . . ?
C21' C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
C21 C19 H19B 93.9 . . ?
C21' C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C22' C20 C18 114.6(5) . . ?
C22' C20 C22 15.7(5) . . ?
C18 C20 C22 107.1(6) . . ?
C22' C20 H20A 108.6 . . ?
C18 C20 H20A 108.6 . . ?
C22 C20 H20A 99.7 . . ?
C22' C20 H20B 108.6 . . ?
C18 C20 H20B 108.6 . . ?
C22 C20 H20B 124.2 . . ?
H20A C20 H20B 107.6 . . ?
C19 C21 C23 119.7(14) . . ?
C19 C21 H21A 107.4 . . ?
C23 C21 H21A 107.4 . . ?
C19 C21 H21B 107.4 . . ?
C23 C21 H21B 107.4 . . ?
H21A C21 H21B 106.9 . . ?
C25 C22 C20 116.5(10) . . ?
C25 C22 C23 110.9(13) . . ?
C20 C22 C23 108.8(10) . . ?
C26' C21' C23' 118(2) . . ?
C26' C21' C19 110.9(17) . . ?
C23' C21' C19 106.2(18) . . ?
C23' C22' C20 116.5(14) . . ?
C23' C22' H22A 108.2 . . ?
C20 C22' H22A 108.2 . . ?
C23' C22' H22B 108.2 . . ?
C20 C22' H22B 108.2 . . ?
H22A C22' H22B 107.3 . . ?
C43 C23 C27 118(2) . . ?
C43 C23 C21 99.9(13) . . ?
C27 C23 C21 105.2(17) . . ?
C43 C23 C22 121.4(14) . . ?
C27 C23 C22 107.8(16) . . ?
C21 C23 C22 101.2(15) . . ?
C27 C24 C30 111.1(18) . . ?
C27 C24 H24A 109.4 . . ?
C30 C24 H24A 109.4 . . ?
C27 C24 H24B 109.4 . . ?
C30 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C22 C25 C26 125.4(10) . . ?
C22 C25 H25 117.3 . . ?
C26 C25 H25 117.3 . . ?
C28 C26 C25 118.7(12) . . ?
C28 C26 H26A 107.7 . . ?
C25 C26 H26A 107.6 . . ?
C28 C26 H26B 107.6 . . ?
C25 C26 H26B 107.6 . . ?
H26A C26 H26B 107.1 . . ?
C24 C27 C23 112(2) . . ?
C24 C27 C28 110(2) . . ?
C23 C27 C28 103.7(19) . . ?
C24 C27 H27 110.3 . . ?
C23 C27 H27 110.3 . . ?
C28 C27 H27 110.3 . . ?
C22' C23' C21' 116(2) . . ?
C22' C23' C27' 110(2) . . ?
C21' C23' C27' 111(2) . . ?
C22' C23' C43' 86(2) . . ?
C21' C23' C43' 130(3) . . ?
C27' C23' C43' 100(2) . . ?
C30' C24' C25' 115.0(16) . . ?
C30' C24' C27' 113.0(17) . . ?
C25' C24' C27' 111.6(13) . . ?
C30' C24' H24' 105.4 . . ?
C25' C24' H24' 105.4 . . ?
C27' C24' H24' 105.4 . . ?
C24' C25' C26' 114.8(9) . . ?
C24' C25' H25A 108.6 . . ?
C26' C25' H25A 108.6 . . ?
C24' C25' H25B 108.6 . . ?
C26' C25' H25B 108.6 . . ?
H25A C25' H25B 107.5 . . ?
C21' C26' C25' 122.6(14) . . ?
C21' C26' H26' 118.7 . . ?
C25' C26' H26' 118.7 . . ?
C28' C27' C23' 122.3(18) . . ?
C28' C27' C24' 115.9(15) . . ?
C23' C27' C24' 108.9(15) . . ?
C28' C27' H27' 102.1 . . ?
C23' C27' H27' 102.1 . . ?
C24' C27' H27' 102.1 . . ?
C29 C28 C26 121.1(18) . . ?
C29 C28 C27 106.8(16) . . ?
C26 C28 C27 107.6(16) . . ?
C29 C28 H28 106.9 . . ?
C26 C28 H28 106.9 . . ?
C27 C28 H28 106.9 . . ?
C28 C29 C32 116.2(13) . . ?
C28 C29 C31 119.5(12) . . ?
C32 C29 C31 105.9(10) . . ?
C28 C29 H29 104.5 . . ?
C32 C29 H29 104.5 . . ?
C31 C29 H29 104.5 . . ?
C31 C30 C24 103.3(12) . . ?
C31 C30 H30A 111.1 . . ?
C24 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C24 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C44 C31 C30 111.6(12) . . ?
C44 C31 C29 109.5(10) . . ?
C30 C31 C29 109.7(12) . . ?
C44 C31 C34 109.3(9) . . ?
C30 C31 C34 118.5(9) . . ?
C29 C31 C34 97.2(9) . . ?
C27' C28' C29' 113.5(14) . . ?
C27' C28' H28A 108.9 . . ?
C29' C28' H28A 108.9 . . ?
C27' C28' H28B 108.9 . . ?
C29' C28' H28B 108.9 . . ?
H28A C28' H28B 107.7 . . ?
C31' C29' C28' 112.3(17) . . ?
C31' C29' H29A 109.1 . . ?
C28' C29' H29A 109.1 . . ?
C31' C29' H29B 109.1 . . ?
C28' C29' H29B 109.2 . . ?
H29A C29' H29B 107.9 . . ?
C24' C30' C31' 126(2) . . ?
C24' C30' C32' 126.1(18) . . ?
C31' C30' C32' 88.0(9) . . ?
C24' C30' H30' 104.8 . . ?
C31' C30' H30' 104.8 . . ?
C32' C30' H30' 104.7 . . ?
C34' C31' C44' 114.6(13) . . ?
C34' C31' C30' 111.3(12) . . ?
C44' C31' C30' 109.5(16) . . ?
C34' C31' C29' 111.9(13) . . ?
C44' C31' C29' 110.1(16) . . ?
C30' C31' C29' 98.2(13) . . ?
C29 C32 C33 102.4(9) . . ?
C29 C32 H32A 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C29 C32 H32B 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C34 C33 C32 109.3(9) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 C31 105.2(9) . . ?
C33 C34 C35 116.3(11) . . ?
C31 C34 C35 112.1(12) . . ?
C33 C34 H34 107.6 . . ?
C31 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C36 C35 C37 110.6(16) . . ?
C36 C35 C34 107.8(16) . . ?
C37 C35 C34 103.4(16) . . ?
C36 C35 H35 111.6 . . ?
C37 C35 H35 111.6 . . ?
C34 C35 H35 111.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 C38 109.0(16) . . ?
C35 C37 H37A 109.9 . . ?
C38 C37 H37A 109.9 . . ?
C35 C37 H37B 109.9 . . ?
C38 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
C39 C38 C37 117(2) . . ?
C39 C38 H38A 108.0 . . ?
C37 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
C37 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C33' C32' C30' 110.5(11) . . ?
C33' C32' H32C 109.5 . . ?
C30' C32' H32C 109.5 . . ?
C33' C32' H32D 109.6 . . ?
C30' C32' H32D 109.5 . . ?
H32C C32' H32D 108.1 . . ?
C34' C33' C32' 109.5(9) . . ?
C34' C33' H36B 50.2 . . ?
C32' C33' H36B 128.3 . . ?
C34' C33' H36C 90.3 . . ?
C32' C33' H36C 152.6 . . ?
H36B C33' H36C 78.9 . . ?
C34' C33' H33C 109.8 . . ?
C32' C33' H33C 109.8 . . ?
H36B C33' H33C 121.8 . . ?
H36C C33' H33C 43.9 . . ?
C34' C33' H33D 109.8 . . ?
C32' C33' H33D 109.8 . . ?
H36B C33' H33D 59.6 . . ?
H36C C33' H33D 79.2 . . ?
H33C C33' H33D 108.2 . . ?
C33' C34' C31' 98.7(10) . . ?
C33' C34' C35' 119.1(18) . . ?
C31' C34' C35' 115.7(17) . . ?
C33' C34' H36B 26.7 . . ?
C31' C34' H36B 119.9 . . ?
C35' C34' H36B 115.4 . . ?
C33' C34' H34' 107.5 . . ?
C31' C34' H34' 107.5 . . ?
C35' C34' H34' 107.5 . . ?
H36B C34' H34' 84.9 . . ?
C36' C35' C34' 123(4) . . ?
C36' C35' C37' 111(3) . . ?
C34' C35' C37' 102(2) . . ?
C36' C35' H35' 106.5 . . ?
C34' C35' H35' 106.5 . . ?
C37' C35' H35' 106.5 . . ?
C38' C37' C35' 113.9(19) . . ?
C38' C37' H36A 139.4 . . ?
C35' C37' H36A 95.3 . . ?
C38' C37' H37C 108.8 . . ?
C35' C37' H37C 108.8 . . ?
H36A C37' H37C 31.8 . . ?
C38' C37' H37D 108.8 . . ?
C35' C37' H37D 108.8 . . ?
H36A C37' H37D 85.9 . . ?
H37C C37' H37D 107.7 . . ?
C37' C38' C39' 114.2(18) . . ?
C37' C38' H38C 108.7 . . ?
C39' C38' H38C 108.7 . . ?
C37' C38' H38D 108.7 . . ?
C39' C38' H38D 108.7 . . ?
H38C C38' H38D 107.6 . . ?
C38 C39 C40 117(3) . . ?
C38 C39 H39A 108.1 . . ?
C40 C39 H39A 108.1 . . ?
C38 C39 H39B 108.1 . . ?
C40 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C42 C40 C39 124(3) . . ?
C42 C40 C41 103(4) . . ?
C39 C40 C41 97(3) . . ?
C42 C40 H40 110.3 . . ?
C39 C40 H40 110.3 . . ?
C41 C40 H40 110.3 . . ?
C40 C41 H41A 113.8 . . ?
C40 C41 H41B 105.6 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 108.9 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 120.4 . . ?
C40 C42 H42B 98.9 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 108.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40' C39' C38' 115.8(17) . . ?
C40' C39' H42B 51.6 . . ?
C38' C39' H42B 151.8 . . ?
C40' C39' H39C 108.3 . . ?
C38' C39' H39C 108.3 . . ?
H42B C39' H39C 62.6 . . ?
C40' C39' H39D 108.3 . . ?
C38' C39' H39D 108.3 . . ?
H42B C39' H39D 99.9 . . ?
H39C C39' H39D 107.4 . . ?
C41' C40' C39' 122(2) . . ?
C41' C40' C42' 119(2) . . ?
C39' C40' C42' 106.6(19) . . ?
C41' C40' H42B 116.4 . . ?
C39' C40' H42B 44.6 . . ?
C42' C40' H42B 74.0 . . ?
C41' C40' H42C 53.8 . . ?
C39' C40' H42C 131.5 . . ?
C42' C40' H42C 66.9 . . ?
H42B C40' H42C 90.7 . . ?
C41' C40' H40' 101.9 . . ?
C39' C40' H40' 101.9 . . ?
C42' C40' H40' 101.9 . . ?
H42B C40' H40' 138.5 . . ?
H42C C40' H40' 126.6 . . ?
C40' C41' H42C 48.1 . . ?
H42C C41' H41D 152.8 . . ?
H42C C41' H41E 72.6 . . ?
H42C C41' H41F 94.5 . . ?
C40' C42' H42A 79.5 . . ?
H42A C42' H42D 144.7 . . ?
H42A C42' H42E 98.5 . . ?
H42A C42' H42F 38.6 . . ?
C23 C43 H43A 109.5 . . ?
C23 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C23 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C17 N3 C16 129.3(4) . . ?
C17 N3 H3A 115.4 . . ?
C16 N3 H3A 115.4 . . ?
C17 O2 C18 117.5(4) . . ?
O1 C17 O2 126.4(4) . . ?
O1 C17 N3 126.7(4) . . ?
O2 C17 N3 106.8(4) . . ?

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
N1 C1 C2 C4 -109(30) . . . . ?
N1 C1 C2 C3 70(30) . . . . ?
C4 C2 C3 C5 2.5(8) . . . . ?
C1 C2 C3 C5 -177.1(5) . . . . ?
C3 C2 C4 C6 -2.0(7) . . . . ?
C1 C2 C4 C6 177.5(5) . . . . ?
C2 C3 C5 C7 -2.6(9) . . . . ?
C2 C4 C6 C7 1.7(7) . . . . ?
C4 C6 C7 C5 -1.7(7) . . . . ?
C4 C6 C7 C8 -175.2(4) . . . . ?
C3 C5 C7 C6 2.1(8) . . . . ?
C3 C5 C7 C8 176.4(5) . . . . ?
C6 C7 C8 C9 -29.5(8) . . . . ?
C5 C7 C8 C9 156.9(5) . . . . ?
C7 C8 C9 C10 -4.0(8) . . . . ?
C7 C8 C9 C11 178.0(4) . . . . ?
C8 C9 C10 N2 -126(13) . . . . ?
C11 C9 C10 N2 52(13) . . . . ?
C8 C9 C11 C13 146.7(5) . . . . ?
C10 C9 C11 C13 -31.4(6) . . . . ?
C8 C9 C11 C12 -33.0(6) . . . . ?
C10 C9 C11 C12 148.8(4) . . . . ?
C13 C11 C12 C14 -1.0(7) . . . . ?
C9 C11 C12 C14 178.7(4) . . . . ?
C12 C11 C13 C15 0.5(7) . . . . ?
C9 C11 C13 C15 -179.2(4) . . . . ?
C11 C12 C14 C16 2.2(7) . . . . ?
C11 C13 C15 C16 -1.1(8) . . . . ?
C12 C14 C16 C15 -2.8(7) . . . . ?
C12 C14 C16 N3 176.6(4) . . . . ?
C13 C15 C16 C14 2.2(7) . . . . ?
C13 C15 C16 N3 -177.2(4) . . . . ?
O2 C18 C19 C21 -167.3(7) . . . . ?
C20 C18 C19 C21 -48.9(9) . . . . ?
O2 C18 C19 C21' 177.8(9) . . . . ?
C20 C18 C19 C21' -63.7(10) . . . . ?
O2 C18 C20 C22' 161.6(6) . . . . ?
C19 C18 C20 C22' 49.0(8) . . . . ?
O2 C18 C20 C22 176.4(6) . . . . ?
C19 C18 C20 C22 63.8(8) . . . . ?
C18 C19 C21 C23 45.2(15) . . . . ?
C21' C19 C21 C23 103(5) . . . . ?
C22' C20 C22 C25 -78(3) . . . . ?
C18 C20 C22 C25 161.0(11) . . . . ?
C22' C20 C22 C23 48(3) . . . . ?
C18 C20 C22 C23 -72.8(11) . . . . ?
C18 C19 C21' C26' -163.0(14) . . . . ?
C21 C19 C21' C26' 70(5) . . . . ?
C18 C19 C21' C23' 67.5(17) . . . . ?
C21 C19 C21' C23' -60(5) . . . . ?
C18 C20 C22' C23' -35.9(15) . . . . ?
C22 C20 C22' C23' -100(3) . . . . ?
C19 C21 C23 C43 76.9(15) . . . . ?
C19 C21 C23 C27 -160.2(15) . . . . ?
C19 C21 C23 C22 -48.1(16) . . . . ?
C25 C22 C23 C43 81(2) . . . . ?
C20 C22 C23 C43 -48(2) . . . . ?
C25 C22 C23 C27 -60(2) . . . . ?
C20 C22 C23 C27 170.9(16) . . . . ?
C25 C22 C23 C21 -169.9(12) . . . . ?
C20 C22 C23 C21 60.8(14) . . . . ?
C20 C22 C25 C26 166.3(10) . . . . ?
C23 C22 C25 C26 41.1(18) . . . . ?
C22 C25 C26 C28 -35.6(19) . . . . ?
C30 C24 C27 C23 -176.3(17) . . . . ?
C30 C24 C27 C28 -62(2) . . . . ?
C43 C23 C27 C24 40(3) . . . . ?
C21 C23 C27 C24 -70(2) . . . . ?
C22 C23 C27 C24 -177.4(17) . . . . ?
C43 C23 C27 C28 -78(2) . . . . ?
C21 C23 C27 C28 171.3(15) . . . . ?
C22 C23 C27 C28 64(2) . . . . ?
C20 C22' C23' C21' 42(2) . . . . ?
C20 C22' C23' C27' 169.7(13) . . . . ?
C20 C22' C23' C43' -91.3(18) . . . . ?
C26' C21' C23' C22' 176.9(19) . . . . ?
C19 C21' C23' C22' -58(2) . . . . ?
C26' C21' C23' C27' 50(3) . . . . ?
C19 C21' C23' C27' 175.2(15) . . . . ?
C26' C21' C23' C43' -74(4) . . . . ?
C19 C21' C23' C43' 51(3) . . . . ?
C30' C24' C25' C26' -168.6(16) . . . . ?
C27' C24' C25' C26' -38.2(15) . . . . ?
C23' C21' C26' C25' -45(3) . . . . ?
C19 C21' C26' C25' -168.0(11) . . . . ?
C24' C25' C26' C21' 40(2) . . . . ?
C22' C23' C27' C28' 42(3) . . . . ?
C21' C23' C27' C28' 172.2(18) . . . . ?
C43' C23' C27' C28' -47(3) . . . . ?
C22' C23' C27' C24' -177.9(15) . . . . ?
C21' C23' C27' C24' -48(2) . . . . ?
C43' C23' C27' C24' 92(2) . . . . ?
C30' C24' C27' C28' -41(2) . . . . ?
C25' C24' C27' C28' -172.5(14) . . . . ?
C30' C24' C27' C23' 176(2) . . . . ?
C25' C24' C27' C23' 44.9(18) . . . . ?
C25 C26 C28 C29 160.9(15) . . . . ?
C25 C26 C28 C27 38(2) . . . . ?
C24 C27 C28 C29 53(2) . . . . ?
C23 C27 C28 C29 172.5(17) . . . . ?
C24 C27 C28 C26 -175.9(17) . . . . ?
C23 C27 C28 C26 -56(2) . . . . ?
C26 C28 C29 C32 57(2) . . . . ?
C27 C28 C29 C32 180.0(15) . . . . ?
C26 C28 C29 C31 -174.3(13) . . . . ?
C27 C28 C29 C31 -50.9(19) . . . . ?
C27 C24 C30 C31 65.8(19) . . . . ?
C24 C30 C31 C44 64.1(16) . . . . ?
C24 C30 C31 C29 -57.5(14) . . . . ?
C24 C30 C31 C34 -167.7(12) . . . . ?
C28 C29 C31 C44 -62.3(17) . . . . ?
C32 C29 C31 C44 71.3(12) . . . . ?
C28 C29 C31 C30 60.5(17) . . . . ?
C32 C29 C31 C30 -165.9(10) . . . . ?
C28 C29 C31 C34 -175.7(14) . . . . ?
C32 C29 C31 C34 -42.1(11) . . . . ?
C23' C27' C28' C29' 175.6(18) . . . . ?
C24' C27' C28' C29' 38(2) . . . . ?
C27' C28' C29' C31' -50(2) . . . . ?
C25' C24' C30' C31' -174.2(17) . . . . ?
C27' C24' C30' C31' 56(3) . . . . ?
C25' C24' C30' C32' -56(3) . . . . ?
C27' C24' C30' C32' 174.1(19) . . . . ?
C24' C30' C31' C34' -180(2) . . . . ?
C32' C30' C31' C34' 46.0(16) . . . . ?
C24' C30' C31' C44' 53(3) . . . . ?
C32' C30' C31' C44' -81.7(17) . . . . ?
C24' C30' C31' C29' -62(2) . . . . ?
C32' C30' C31' C29' 163.5(14) . . . . ?
C28' C29' C31' C34' 166.0(15) . . . . ?
C28' C29' C31' C44' -65(2) . . . . ?
C28' C29' C31' C30' 49.0(17) . . . . ?
C28 C29 C32 C33 163.1(14) . . . . ?
C31 C29 C32 C33 27.7(13) . . . . ?
C29 C32 C33 C34 -0.2(15) . . . . ?
C32 C33 C34 C31 -27.0(14) . . . . ?
C32 C33 C34 C35 -151.8(13) . . . . ?
C44 C31 C34 C33 -72.0(14) . . . . ?
C30 C31 C34 C33 158.7(13) . . . . ?
C29 C31 C34 C33 41.7(11) . . . . ?
C44 C31 C34 C35 55.4(14) . . . . ?
C30 C31 C34 C35 -73.9(15) . . . . ?
C29 C31 C34 C35 169.0(10) . . . . ?
C33 C34 C35 C36 -166.2(14) . . . . ?
C31 C34 C35 C36 72.6(17) . . . . ?
C33 C34 C35 C37 -49.1(16) . . . . ?
C31 C34 C35 C37 -170.3(11) . . . . ?
C36 C35 C37 C38 -74(2) . . . . ?
C34 C35 C37 C38 171.0(15) . . . . ?
C35 C37 C38 C39 -179(2) . . . . ?
C24' C30' C32' C33' -164(2) . . . . ?
C31' C30' C32' C33' -29.8(18) . . . . ?
C30' C32' C33' C34' 8(2) . . . . ?
C32' C33' C34' C31' 20.9(16) . . . . ?
C32' C33' C34' C35' 147(2) . . . . ?
C44' C31' C34' C33' 79.7(19) . . . . ?
C30' C31' C34' C33' -45.2(16) . . . . ?
C29' C31' C34' C33' -154.0(15) . . . . ?
C44' C31' C34' C35' -49(3) . . . . ?
C30' C31' C34' C35' -173(2) . . . . ?
C29' C31' C34' C35' 78(2) . . . . ?
C33' C34' C35' C36' 180(3) . . . . ?
C31' C34' C35' C36' -63(4) . . . . ?
C33' C34' C35' C37' 54(3) . . . . ?
C31' C34' C35' C37' 171.6(16) . . . . ?
C36' C35' C37' C38' 76(4) . . . . ?
C34' C35' C37' C38' -151(2) . . . . ?
C35' C37' C38' C39' -168(2) . . . . ?
C37 C38 C39 C40 -170(2) . . . . ?
C38 C39 C40 C42 75(5) . . . . ?
C38 C39 C40 C41 -174(3) . . . . ?
C37' C38' C39' C40' -180(2) . . . . ?
C38' C39' C40' C41' 53(3) . . . . ?
C38' C39' C40' C42' -165(2) . . . . ?
C14 C16 N3 C17 172.4(4) . . . . ?
C15 C16 N3 C17 -8.2(7) . . . . ?
C20 C18 O2 C17 83.7(6) . . . . ?
C19 C18 O2 C17 -158.7(5) . . . . ?
C18 O2 C17 O1 -15.1(8) . . . . ?
C18 O2 C17 N3 167.4(4) . . . . ?
C16 N3 C17 O1 -2.8(8) . . . . ?
C16 N3 C17 O2 174.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        62.47
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.107
_exptl_crystal_preparation       Luminescent
