# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_jv_r_s_c8m

_database_code_depnum_ccdc_archive 'CCDC 1939466'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H93 N3 O6'
_chemical_formula_weight         1156.54

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   22.357(3)
_cell_length_b                   10.0540(15)
_cell_length_c                   28.899(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.602(8)
_cell_angle_gamma                90
_cell_volume                     6493.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9326
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      33.13

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            210866
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.167
_diffrn_reflns_theta_max         33.211
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24524
_reflns_number_gt                17323
_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 APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. OH hydrogen atoms were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+2.3663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24524
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1231
_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_1 O -0.88981(3) 0.42108(8) 0.11417(3) 0.02008(16) Uani 1 1 d . . . . .
N1_1 N -0.42748(4) 0.21789(10) 0.20047(3) 0.01753(18) Uani 1 1 d . . . . .
C3_1 C -0.55076(4) 0.25233(10) 0.18056(4) 0.01354(18) Uani 1 1 d . . . . .
C4_1 C -0.61473(4) 0.26469(11) 0.16915(4) 0.01511(19) Uani 1 1 d . . . . .
H4_1 H -0.637500 0.184938 0.167751 0.018 Uiso 1 1 calc R U . . .
C5_1 C -0.64397(4) 0.37895(11) 0.16049(4) 0.01508(19) Uani 1 1 d . . . . .
H5_1 H -0.621064 0.458526 0.161481 0.018 Uiso 1 1 calc R U . . .
C6_1 C -0.70802(4) 0.39179(10) 0.14965(4) 0.01429(18) Uani 1 1 d . . . . .
C9_1 C -0.82994(4) 0.41972(11) 0.12491(4) 0.01594(19) Uani 1 1 d . . . . .
C10_1 C -0.91378(5) 0.53533(11) 0.09040(4) 0.0177(2) Uani 1 1 d . . . . .
H10A_1 H -0.892401 0.550650 0.061339 0.021 Uiso 1 1 calc R U . . .
H10B_1 H -0.909459 0.615547 0.110080 0.021 Uiso 1 1 calc R U . . .
C11_1 C -0.97921(5) 0.50658(11) 0.07999(4) 0.0181(2) Uani 1 1 d . . . . .
H11A_1 H -0.999691 0.491096 0.109447 0.022 Uiso 1 1 calc R U . . .
H11B_1 H -0.982601 0.424188 0.061347 0.022 Uiso 1 1 calc R U . . .
C12_1 C -1.01051(5) 0.61963(12) 0.05383(4) 0.0182(2) Uani 1 1 d . . . . .
H12A_1 H -0.989461 0.636513 0.024719 0.022 Uiso 1 1 calc R U . . .
H12B_1 H -1.007936 0.701540 0.072796 0.022 Uiso 1 1 calc R U . . .
C13_1 C -1.07626(5) 0.58926(11) 0.04235(4) 0.0182(2) Uani 1 1 d . . . . .
H13A_1 H -1.078879 0.506226 0.023997 0.022 Uiso 1 1 calc R U . . .
H13B_1 H -1.097504 0.574404 0.071507 0.022 Uiso 1 1 calc R U . . .
C14_1 C -1.10717(5) 0.70080(11) 0.01529(4) 0.0179(2) Uani 1 1 d . . . . .
H14A_1 H -1.085747 0.714766 -0.013837 0.022 Uiso 1 1 calc R U . . .
H14B_1 H -1.103610 0.783800 0.033594 0.022 Uiso 1 1 calc R U . . .
C15_1 C -1.17316(5) 0.67667(11) 0.00334(4) 0.0168(2) Uani 1 1 d . . . . .
H15A_1 H -1.176993 0.598765 -0.017488 0.020 Uiso 1 1 calc R U . . .
H15B_1 H -1.194542 0.656120 0.032013 0.020 Uiso 1 1 calc R U . . .
C16_1 C -1.20204(5) 0.79732(12) -0.02016(4) 0.0195(2) Uani 1 1 d . . . . .
H16A_1 H -1.198803 0.874154 0.001194 0.023 Uiso 1 1 calc R U . . .
H16B_1 H -1.179339 0.819383 -0.048063 0.023 Uiso 1 1 calc R U . . .
C17_1 C -1.26753(5) 0.77801(13) -0.03434(4) 0.0227(2) Uani 1 1 d . . . . .
H17A_1 H -1.271194 0.703714 -0.056185 0.034 Uiso 1 1 calc R U . . .
H17B_1 H -1.282871 0.859341 -0.049115 0.034 Uiso 1 1 calc R U . . .
H17C_1 H -1.290687 0.758547 -0.006852 0.034 Uiso 1 1 calc R U . . .
C1A_1 C -0.46326(5) 0.11479(11) 0.18957(4) 0.0170(2) Uani 1 1 d . . . . .
H1A_1 H -0.445883 0.028656 0.188485 0.020 Uiso 1 1 calc R U . . .
C2A_1 C -0.52402(4) 0.12651(11) 0.17980(4) 0.01567(19) Uani 1 1 d . . . . .
H2A_1 H -0.547341 0.049859 0.172636 0.019 Uiso 1 1 calc R U . . .
C7A_1 C -0.74927(4) 0.29040(11) 0.15886(4) 0.01588(19) Uani 1 1 d . . . . .
H7A_1 H -0.735678 0.210972 0.173526 0.019 Uiso 1 1 calc R U . . .
C8A_1 C -0.80914(5) 0.30408(11) 0.14700(4) 0.0170(2) Uani 1 1 d . . . . .
H8A_1 H -0.836370 0.234741 0.153846 0.020 Uiso 1 1 calc R U . . .
C1B_1 C -0.45339(5) 0.33792(11) 0.20216(4) 0.0188(2) Uani 1 1 d . . . . .
H1B_1 H -0.429057 0.412242 0.210316 0.023 Uiso 1 1 calc R U . . .
C2B_1 C -0.51371(5) 0.35964(11) 0.19268(4) 0.0171(2) Uani 1 1 d . . . . .
H2B_1 H -0.529804 0.446898 0.194399 0.021 Uiso 1 1 calc R U . . .
C7B_1 C -0.73008(5) 0.50771(11) 0.12878(4) 0.01608(19) Uani 1 1 d . . . . .
H7B_1 H -0.703196 0.578584 0.122994 0.019 Uiso 1 1 calc R U . . .
C8B_1 C -0.79043(5) 0.52266(11) 0.11617(4) 0.01651(19) Uani 1 1 d . . . . .
H8B_1 H -0.804291 0.602279 0.101788 0.020 Uiso 1 1 calc R U . . .
O1_2 O 0.66514(3) 0.69933(9) 0.43133(3) 0.02178(17) Uani 1 1 d . . . . .
N1_2 N 0.21016(4) 0.35580(10) 0.39703(3) 0.01924(19) Uani 1 1 d . . . . .
C3_2 C 0.33287(5) 0.40863(11) 0.41428(4) 0.01567(19) Uani 1 1 d . . . . .
C4_2 C 0.39627(5) 0.43747(11) 0.42397(4) 0.0178(2) Uani 1 1 d . . . . .
H4_2 H 0.416871 0.386455 0.447040 0.021 Uiso 1 1 calc R U . . .
C5_2 C 0.42668(5) 0.53223(11) 0.40192(4) 0.0180(2) Uani 1 1 d . . . . .
H5_2 H 0.404972 0.578529 0.378225 0.022 Uiso 1 1 calc R U . . .
C6_2 C 0.48884(5) 0.57351(11) 0.40961(4) 0.01644(19) Uani 1 1 d . . . . .
C9_2 C 0.60750(5) 0.66297(11) 0.42187(4) 0.0174(2) Uani 1 1 d . . . . .
C10_2 C 0.69103(5) 0.79838(12) 0.40193(5) 0.0231(2) Uani 1 1 d . . . . .
H10A_2 H 0.667720 0.881953 0.403188 0.028 Uiso 1 1 calc R U . . .
H10B_2 H 0.690690 0.766811 0.369479 0.028 Uiso 1 1 calc R U . . .
C11_2 C 0.75462(5) 0.82225(13) 0.41912(5) 0.0248(2) Uani 1 1 d . . . . .
H11A_2 H 0.753771 0.857407 0.451094 0.030 Uiso 1 1 calc R U . . .
H11B_2 H 0.772817 0.891215 0.399518 0.030 Uiso 1 1 calc R U . . .
C12_2 C 0.79416(5) 0.69861(12) 0.41891(4) 0.0216(2) Uani 1 1 d . . . . .
H12A_2 H 0.780779 0.636221 0.443018 0.026 Uiso 1 1 calc R U . . .
H12B_2 H 0.789314 0.653611 0.388560 0.026 Uiso 1 1 calc R U . . .
C13_2 C 0.86003(5) 0.73087(13) 0.42773(5) 0.0255(2) Uani 1 1 d . . . . .
H13A_2 H 0.873308 0.791947 0.403182 0.031 Uiso 1 1 calc R U . . .
H13B_2 H 0.864396 0.778336 0.457644 0.031 Uiso 1 1 calc R U . . .
C14_2 C 0.90089(5) 0.61018(12) 0.42896(4) 0.0220(2) Uani 1 1 d . . . . .
H14A_2 H 0.896419 0.561854 0.399212 0.026 Uiso 1 1 calc R U . . .
H14B_2 H 0.888304 0.549580 0.453870 0.026 Uiso 1 1 calc R U . . .
C15_2 C 0.96672(5) 0.64642(12) 0.43719(4) 0.0221(2) Uani 1 1 d . . . . .
H15A_2 H 0.978610 0.710152 0.413004 0.026 Uiso 1 1 calc R U . . .
H15B_2 H 0.971198 0.691877 0.467475 0.026 Uiso 1 1 calc R U . . .
C16_2 C 1.00906(5) 0.52815(12) 0.43675(4) 0.0226(2) Uani 1 1 d . . . . .
H16A_2 H 1.005354 0.483368 0.406295 0.027 Uiso 1 1 calc R U . . .
H16B_2 H 0.997137 0.463675 0.460688 0.027 Uiso 1 1 calc R U . . .
C17_2 C 1.07411(5) 0.56776(15) 0.44574(5) 0.0288(3) Uani 1 1 d . . . . .
H17A_2 H 1.086519 0.629816 0.421687 0.043 Uiso 1 1 calc R U . . .
H17B_2 H 1.099432 0.488244 0.445226 0.043 Uiso 1 1 calc R U . . .
H17C_2 H 1.078224 0.610710 0.476109 0.043 Uiso 1 1 calc R U . . .
C1A_2 C 0.23769(5) 0.32063(12) 0.43696(4) 0.0194(2) Uani 1 1 d . . . . .
H1A_2 H 0.214818 0.277045 0.459653 0.023 Uiso 1 1 calc R U . . .
C2A_2 C 0.29786(5) 0.34446(12) 0.44695(4) 0.0186(2) Uani 1 1 d . . . . .
H2A_2 H 0.315195 0.317359 0.475818 0.022 Uiso 1 1 calc R U . . .
C7A_2 C 0.52724(5) 0.51653(11) 0.44341(4) 0.0174(2) Uani 1 1 d . . . . .
H7A_2 H 0.513049 0.446629 0.462308 0.021 Uiso 1 1 calc R U . . .
C8A_2 C 0.58543(5) 0.56093(11) 0.44952(4) 0.0183(2) Uani 1 1 d . . . . .
H8A_2 H 0.610693 0.521766 0.472730 0.022 Uiso 1 1 calc R U . . .
C1B_2 C 0.24380(5) 0.41811(12) 0.36609(4) 0.0199(2) Uani 1 1 d . . . . .
H1B_2 H 0.225037 0.445197 0.337729 0.024 Uiso 1 1 calc R U . . .
C2B_2 C 0.30389(5) 0.44551(11) 0.37270(4) 0.0184(2) Uani 1 1 d . . . . .
H2B_2 H 0.325424 0.489069 0.349209 0.022 Uiso 1 1 calc R U . . .
C7B_2 C 0.51179(5) 0.67474(12) 0.38240(4) 0.0199(2) Uani 1 1 d . . . . .
H7B_2 H 0.486406 0.714862 0.359481 0.024 Uiso 1 1 calc R U . . .
C8B_2 C 0.57056(5) 0.71928(12) 0.38757(4) 0.0205(2) Uani 1 1 d . . . . .
H8B_2 H 0.585243 0.787047 0.367987 0.025 Uiso 1 1 calc R U . . .
O1_3 O 0.75116(3) 0.18580(9) 0.37187(3) 0.02406(18) Uani 1 1 d . . . . .
N1_3 N 0.28814(4) 0.12124(10) 0.26272(3) 0.01654(17) Uani 1 1 d . . . . .
C3_3 C 0.41138(4) 0.12259(11) 0.28614(4) 0.01591(19) Uani 1 1 d . . . . .
C4_3 C 0.47548(5) 0.11615(12) 0.29796(4) 0.0177(2) Uani 1 1 d . . . . .
H4_3 H 0.495405 0.034536 0.292312 0.021 Uiso 1 1 calc R U . . .
C5_3 C 0.50825(5) 0.21555(12) 0.31604(4) 0.0184(2) Uani 1 1 d . . . . .
H5_3 H 0.488416 0.297752 0.320855 0.022 Uiso 1 1 calc R U . . .
C6_3 C 0.57198(5) 0.20922(11) 0.32911(4) 0.0173(2) Uani 1 1 d . . . . .
C9_3 C 0.69268(5) 0.20141(12) 0.35868(4) 0.0178(2) Uani 1 1 d . . . . .
C10_3 C 0.78042(5) 0.28762(12) 0.39887(4) 0.0204(2) Uani 1 1 d . . . . .
H10A_3 H 0.757341 0.308204 0.426723 0.025 Uiso 1 1 calc R U . . .
H10B_3 H 0.784519 0.369935 0.380432 0.025 Uiso 1 1 calc R U . . .
C11_3 C 0.84139(5) 0.23217(13) 0.41249(4) 0.0215(2) Uani 1 1 d . . . . .
H11A_3 H 0.836164 0.146477 0.428764 0.026 Uiso 1 1 calc R U . . .
H11B_3 H 0.861717 0.294442 0.434309 0.026 Uiso 1 1 calc R U . . .
C12_3 C 0.88097(5) 0.21022(14) 0.37090(4) 0.0239(2) Uani 1 1 d . . . . .
H12A_3 H 0.855787 0.177899 0.344513 0.029 Uiso 1 1 calc R U . . .
H12B_3 H 0.898495 0.296488 0.361834 0.029 Uiso 1 1 calc R U . . .
C13_3 C 0.93144(5) 0.11099(13) 0.38025(4) 0.0236(2) Uani 1 1 d . . . . .
H13A_3 H 0.913641 0.025087 0.389406 0.028 Uiso 1 1 calc R U . . .
H13B_3 H 0.952618 0.096085 0.351073 0.028 Uiso 1 1 calc R U . . .
C14_3 C 0.97710(5) 0.15262(12) 0.41754(4) 0.0227(2) Uani 1 1 d . . . . .
H14A_3 H 0.995215 0.238397 0.408618 0.027 Uiso 1 1 calc R U . . .
H14B_3 H 0.956373 0.166476 0.446981 0.027 Uiso 1 1 calc R U . . .
C15_3 C 1.02639(5) 0.05043(13) 0.42512(5) 0.0255(2) Uani 1 1 d . . . . .
H15A_3 H 1.007993 -0.035205 0.433864 0.031 Uiso 1 1 calc R U . . .
H15B_3 H 1.046766 0.036563 0.395527 0.031 Uiso 1 1 calc R U . . .
C16_3 C 1.07259(6) 0.08811(15) 0.46182(5) 0.0343(3) Uani 1 1 d . . . . .
H16A_3 H 1.052140 0.104602 0.491220 0.041 Uiso 1 1 calc R U . . .
H16B_3 H 1.091963 0.172240 0.452619 0.041 Uiso 1 1 calc R U . . .
C17_3 C 1.12051(6) -0.01632(16) 0.47011(5) 0.0336(3) Uani 1 1 d . . . . .
H17A_3 H 1.140744 -0.034214 0.441113 0.050 Uiso 1 1 calc R U . . .
H17B_3 H 1.102083 -0.098379 0.481197 0.050 Uiso 1 1 calc R U . . .
H17C_3 H 1.149725 0.016042 0.493391 0.050 Uiso 1 1 calc R U . . .
C1A_3 C 0.32084(5) 0.00972(11) 0.26271(4) 0.0171(2) Uani 1 1 d . . . . .
H1A_3 H 0.301288 -0.071364 0.254795 0.021 Uiso 1 1 calc R U . . .
C2A_3 C 0.38155(5) 0.00573(11) 0.27358(4) 0.0173(2) Uani 1 1 d . . . . .
H2A_3 H 0.402719 -0.076087 0.272484 0.021 Uiso 1 1 calc R U . . .
C7A_3 C 0.60940(5) 0.10370(12) 0.31630(4) 0.0204(2) Uani 1 1 d . . . . .
H7A_3 H 0.593552 0.034024 0.297438 0.025 Uiso 1 1 calc R U . . .
C8A_3 C 0.66899(5) 0.09981(12) 0.33074(4) 0.0205(2) Uani 1 1 d . . . . .
H8A_3 H 0.693716 0.028096 0.321661 0.025 Uiso 1 1 calc R U . . .
C1B_3 C 0.31692(5) 0.23420(12) 0.27415(4) 0.0187(2) Uani 1 1 d . . . . .
H1B_3 H 0.294697 0.314740 0.274040 0.022 Uiso 1 1 calc R U . . .
C2B_3 C 0.37732(5) 0.23963(12) 0.28610(4) 0.0194(2) Uani 1 1 d . . . . .
H2B_3 H 0.395518 0.322089 0.294210 0.023 Uiso 1 1 calc R U . . .
C7B_3 C 0.59709(5) 0.31085(12) 0.35591(4) 0.0182(2) Uani 1 1 d . . . . .
H7B_3 H 0.572822 0.384215 0.364151 0.022 Uiso 1 1 calc R U . . .
C8B_3 C 0.65684(5) 0.30814(12) 0.37102(4) 0.0179(2) Uani 1 1 d . . . . .
H8B_3 H 0.672905 0.378345 0.389528 0.021 Uiso 1 1 calc R U . . .
O1_4 O -0.32342(3) 0.08683(9) 0.19750(3) 0.02011(17) Uani 1 1 d . . . . .
H1_4 H -0.3519(10) 0.146(2) 0.2022(8) 0.068(7) Uiso 1 1 d . . . . .
O2_4 O 0.09740(4) 0.34311(9) 0.35722(3) 0.01996(16) Uani 1 1 d . . . . .
H2A_4 H 0.1343(8) 0.3375(18) 0.3693(6) 0.043(5) Uiso 1 1 d . . . . .
O3_4 O 0.17443(3) 0.07988(8) 0.23253(3) 0.01664(15) Uani 1 1 d . . . . .
H3A_4 H 0.2107(9) 0.102(2) 0.2452(7) 0.049(5) Uiso 1 1 d . . . . .
C1_4 C -0.26739(4) 0.12845(11) 0.20944(4) 0.01556(19) Uani 1 1 d . . . . .
C2_4 C -0.25465(5) 0.25137(11) 0.22960(4) 0.0183(2) Uani 1 1 d . . . . .
H2_4 H -0.285984 0.312915 0.234846 0.022 Uiso 1 1 calc R U . . .
C3_4 C -0.19576(5) 0.28383(11) 0.24205(4) 0.0178(2) Uani 1 1 d . . . . .
H3_4 H -0.187529 0.367340 0.256230 0.021 Uiso 1 1 calc R U . . .
C4_4 C -0.14847(4) 0.19624(11) 0.23415(4) 0.01445(18) Uani 1 1 d . . . . .
C5_4 C -0.16228(4) 0.07362(11) 0.21341(4) 0.0168(2) Uani 1 1 d . . . . .
H5_4 H -0.131014 0.012378 0.207612 0.020 Uiso 1 1 calc R U . . .
C6_4 C -0.22064(5) 0.04019(11) 0.20122(4) 0.0169(2) Uani 1 1 d . . . . .
H6_4 H -0.228978 -0.043432 0.187152 0.020 Uiso 1 1 calc R U . . .
C7_4 C -0.08740(4) 0.23091(11) 0.24955(4) 0.01555(19) Uani 1 1 d . . . . .
H7_4 H -0.082803 0.306047 0.269260 0.019 Uiso 1 1 calc R U . . .
C8_4 C -0.03735(4) 0.16592(11) 0.23827(4) 0.01553(19) Uani 1 1 d . . . . .
H8_4 H -0.041577 0.098098 0.215528 0.019 Uiso 1 1 calc R U . . .
C9_4 C 0.02324(4) 0.18915(10) 0.25756(4) 0.01364(18) Uani 1 1 d . . . . .
C10_4 C 0.03356(4) 0.26143(10) 0.29829(4) 0.01439(18) Uani 1 1 d . . . . .
H10_4 H 0.001072 0.302905 0.313116 0.017 Uiso 1 1 calc R U . . .
C11_4 C 0.09137(4) 0.27293(10) 0.31727(4) 0.01370(18) Uani 1 1 d . . . . .
C12_4 C 0.13974(4) 0.21365(10) 0.29561(4) 0.01321(18) Uani 1 1 d . . . . .
H12_4 H 0.179127 0.222389 0.308455 0.016 Uiso 1 1 calc R U . . .
C13_4 C 0.12951(4) 0.14144(10) 0.25486(4) 0.01298(18) Uani 1 1 d . . . . .
C14_4 C 0.07163(4) 0.12912(10) 0.23600(4) 0.01430(18) Uani 1 1 d . . . . .
H14_4 H 0.065012 0.079634 0.208323 0.017 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_1 C9_1 1.3656(12) . ?
O1_1 C10_1 1.4346(13) . ?
N1_1 C1B_1 1.3401(15) . ?
N1_1 C1A_1 1.3414(14) . ?
C3_1 C2B_1 1.3988(15) . ?
C3_1 C2A_1 1.3995(14) . ?
C3_1 C4_1 1.4639(14) . ?
C4_1 C5_1 1.3419(15) . ?
C5_1 C6_1 1.4629(14) . ?
C6_1 C7B_1 1.3958(14) . ?
C6_1 C7A_1 1.4051(15) . ?
C9_1 C8B_1 1.3884(15) . ?
C9_1 C8A_1 1.3996(15) . ?
C10_1 C11_1 1.5131(15) . ?
C11_1 C12_1 1.5243(15) . ?
C12_1 C13_1 1.5287(15) . ?
C13_1 C14_1 1.5220(15) . ?
C14_1 C15_1 1.5252(14) . ?
C15_1 C16_1 1.5248(15) . ?
C16_1 C17_1 1.5216(15) . ?
C1A_1 C2A_1 1.3849(14) . ?
C7A_1 C8A_1 1.3793(14) . ?
C1B_1 C2B_1 1.3861(14) . ?
C7B_1 C8B_1 1.3959(14) . ?
O1_2 C9_2 1.3600(13) . ?
O1_2 C10_2 1.4407(15) . ?
N1_2 C1B_2 1.3399(16) . ?
N1_2 C1A_2 1.3399(15) . ?
C3_2 C2B_2 1.3992(15) . ?
C3_2 C2A_2 1.4005(16) . ?
C3_2 C4_2 1.4660(14) . ?
C4_2 C5_2 1.3417(16) . ?
C5_2 C6_2 1.4614(15) . ?
C6_2 C7B_2 1.3928(16) . ?
C6_2 C7A_2 1.4046(15) . ?
C9_2 C8B_2 1.3927(15) . ?
C9_2 C8A_2 1.3987(16) . ?
C10_2 C11_2 1.5118(16) . ?
C11_2 C12_2 1.5255(17) . ?
C12_2 C13_2 1.5225(16) . ?
C13_2 C14_2 1.5187(17) . ?
C14_2 C15_2 1.5282(16) . ?
C15_2 C16_2 1.5202(17) . ?
C16_2 C17_2 1.5231(17) . ?
C1A_2 C2A_2 1.3887(15) . ?
C7A_2 C8A_2 1.3820(15) . ?
C1B_2 C2B_2 1.3794(15) . ?
C7B_2 C8B_2 1.3923(15) . ?
O1_3 C9_3 1.3607(12) . ?
O1_3 C10_3 1.4340(14) . ?
N1_3 C1A_3 1.3385(14) . ?
N1_3 C1B_3 1.3420(15) . ?
C3_3 C2A_3 1.3940(15) . ?
C3_3 C2B_3 1.4016(16) . ?
C3_3 C4_3 1.4654(14) . ?
C4_3 C5_3 1.3368(16) . ?
C5_3 C6_3 1.4652(14) . ?
C6_3 C7B_3 1.3909(16) . ?
C6_3 C7A_3 1.4070(16) . ?
C9_3 C8B_3 1.3917(16) . ?
C9_3 C8A_3 1.3972(16) . ?
C10_3 C11_3 1.5144(15) . ?
C11_3 C12_3 1.5283(17) . ?
C12_3 C13_3 1.5246(17) . ?
C13_3 C14_3 1.5221(17) . ?
C14_3 C15_3 1.5182(17) . ?
C15_3 C16_3 1.5080(18) . ?
C16_3 C17_3 1.5144(18) . ?
C1A_3 C2A_3 1.3851(14) . ?
C7A_3 C8A_3 1.3854(15) . ?
C1B_3 C2B_3 1.3854(15) . ?
C7B_3 C8B_3 1.3940(14) . ?
O1_4 C1_4 1.3562(12) . ?
O2_4 C11_4 1.3565(13) . ?
O3_4 C13_4 1.3580(12) . ?
C1_4 C2_4 1.3923(15) . ?
C1_4 C6_4 1.3965(15) . ?
C2_4 C3_4 1.3939(14) . ?
C3_4 C4_4 1.3996(14) . ?
C4_4 C5_4 1.4015(15) . ?
C4_4 C7_4 1.4660(14) . ?
C5_4 C6_4 1.3834(14) . ?
C7_4 C8_4 1.3437(15) . ?
C8_4 C9_4 1.4690(14) . ?
C9_4 C10_4 1.3970(15) . ?
C9_4 C14_4 1.4002(14) . ?
C10_4 C11_4 1.3946(13) . ?
C11_4 C12_4 1.3981(14) . ?
C12_4 C13_4 1.3969(14) . ?
C13_4 C14_4 1.3954(13) . ?

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
C9_1 O1_1 C10_1 117.86(9) . . ?
C1B_1 N1_1 C1A_1 116.68(9) . . ?
C2B_1 C3_1 C2A_1 116.80(9) . . ?
C2B_1 C3_1 C4_1 123.98(9) . . ?
C2A_1 C3_1 C4_1 119.22(9) . . ?
C5_1 C4_1 C3_1 125.63(10) . . ?
C4_1 C5_1 C6_1 125.76(10) . . ?
C7B_1 C6_1 C7A_1 117.50(9) . . ?
C7B_1 C6_1 C5_1 119.87(10) . . ?
C7A_1 C6_1 C5_1 122.62(9) . . ?
O1_1 C9_1 C8B_1 125.16(10) . . ?
O1_1 C9_1 C8A_1 115.02(10) . . ?
C8B_1 C9_1 C8A_1 119.81(9) . . ?
O1_1 C10_1 C11_1 106.76(9) . . ?
C10_1 C11_1 C12_1 112.58(9) . . ?
C11_1 C12_1 C13_1 112.58(9) . . ?
C14_1 C13_1 C12_1 112.60(9) . . ?
C13_1 C14_1 C15_1 114.93(9) . . ?
C16_1 C15_1 C14_1 111.66(9) . . ?
C17_1 C16_1 C15_1 114.25(10) . . ?
N1_1 C1A_1 C2A_1 123.87(10) . . ?
C1A_1 C2A_1 C3_1 119.39(10) . . ?
C8A_1 C7A_1 C6_1 121.20(10) . . ?
C7A_1 C8A_1 C9_1 120.26(10) . . ?
N1_1 C1B_1 C2B_1 123.63(10) . . ?
C1B_1 C2B_1 C3_1 119.61(10) . . ?
C6_1 C7B_1 C8B_1 122.00(10) . . ?
C9_1 C8B_1 C7B_1 119.18(10) . . ?
C9_2 O1_2 C10_2 117.48(9) . . ?
C1B_2 N1_2 C1A_2 116.44(9) . . ?
C2B_2 C3_2 C2A_2 116.54(10) . . ?
C2B_2 C3_2 C4_2 122.25(10) . . ?
C2A_2 C3_2 C4_2 121.19(10) . . ?
C5_2 C4_2 C3_2 123.35(10) . . ?
C4_2 C5_2 C6_2 128.45(10) . . ?
C7B_2 C6_2 C7A_2 117.58(10) . . ?
C7B_2 C6_2 C5_2 119.04(10) . . ?
C7A_2 C6_2 C5_2 123.38(10) . . ?
O1_2 C9_2 C8B_2 124.99(10) . . ?
O1_2 C9_2 C8A_2 115.45(9) . . ?
C8B_2 C9_2 C8A_2 119.56(10) . . ?
O1_2 C10_2 C11_2 107.80(10) . . ?
C10_2 C11_2 C12_2 114.14(10) . . ?
C13_2 C12_2 C11_2 112.56(10) . . ?
C14_2 C13_2 C12_2 114.34(10) . . ?
C13_2 C14_2 C15_2 112.90(10) . . ?
C16_2 C15_2 C14_2 114.17(10) . . ?
C15_2 C16_2 C17_2 112.70(11) . . ?
N1_2 C1A_2 C2A_2 123.53(11) . . ?
C1A_2 C2A_2 C3_2 119.72(10) . . ?
C8A_2 C7A_2 C6_2 120.80(10) . . ?
C7A_2 C8A_2 C9_2 120.64(10) . . ?
N1_2 C1B_2 C2B_2 124.30(10) . . ?
C1B_2 C2B_2 C3_2 119.46(10) . . ?
C8B_2 C7B_2 C6_2 122.41(10) . . ?
C7B_2 C8B_2 C9_2 118.99(11) . . ?
C9_3 O1_3 C10_3 119.35(9) . . ?
C1A_3 N1_3 C1B_3 116.79(9) . . ?
C2A_3 C3_3 C2B_3 116.84(9) . . ?
C2A_3 C3_3 C4_3 118.75(10) . . ?
C2B_3 C3_3 C4_3 124.41(10) . . ?
C5_3 C4_3 C3_3 125.44(11) . . ?
C4_3 C5_3 C6_3 125.92(11) . . ?
C7B_3 C6_3 C7A_3 117.82(10) . . ?
C7B_3 C6_3 C5_3 119.08(10) . . ?
C7A_3 C6_3 C5_3 123.09(10) . . ?
O1_3 C9_3 C8B_3 124.95(10) . . ?
O1_3 C9_3 C8A_3 115.05(10) . . ?
C8B_3 C9_3 C8A_3 120.01(10) . . ?
O1_3 C10_3 C11_3 105.79(10) . . ?
C10_3 C11_3 C12_3 112.67(10) . . ?
C13_3 C12_3 C11_3 113.39(10) . . ?
C14_3 C13_3 C12_3 115.08(10) . . ?
C15_3 C14_3 C13_3 112.70(10) . . ?
C16_3 C15_3 C14_3 114.31(11) . . ?
C15_3 C16_3 C17_3 113.87(12) . . ?
N1_3 C1A_3 C2A_3 123.78(10) . . ?
C1A_3 C2A_3 C3_3 119.55(10) . . ?
C8A_3 C7A_3 C6_3 121.05(11) . . ?
C7A_3 C8A_3 C9_3 119.96(11) . . ?
N1_3 C1B_3 C2B_3 123.50(10) . . ?
C1B_3 C2B_3 C3_3 119.53(10) . . ?
C6_3 C7B_3 C8B_3 121.90(11) . . ?
C9_3 C8B_3 C7B_3 119.23(10) . . ?
O1_4 C1_4 C2_4 123.85(10) . . ?
O1_4 C1_4 C6_4 116.81(10) . . ?
C2_4 C1_4 C6_4 119.33(9) . . ?
C1_4 C2_4 C3_4 119.77(10) . . ?
C2_4 C3_4 C4_4 121.54(10) . . ?
C3_4 C4_4 C5_4 117.69(9) . . ?
C3_4 C4_4 C7_4 120.15(9) . . ?
C5_4 C4_4 C7_4 122.09(9) . . ?
C6_4 C5_4 C4_4 121.18(10) . . ?
C5_4 C6_4 C1_4 120.48(10) . . ?
C8_4 C7_4 C4_4 125.84(10) . . ?
C7_4 C8_4 C9_4 126.59(10) . . ?
C10_4 C9_4 C14_4 119.19(9) . . ?
C10_4 C9_4 C8_4 122.08(9) . . ?
C14_4 C9_4 C8_4 118.58(9) . . ?
C11_4 C10_4 C9_4 120.26(9) . . ?
O2_4 C11_4 C10_4 116.54(9) . . ?
O2_4 C11_4 C12_4 122.89(9) . . ?
C10_4 C11_4 C12_4 120.57(9) . . ?
C13_4 C12_4 C11_4 119.24(9) . . ?
O3_4 C13_4 C14_4 117.65(9) . . ?
O3_4 C13_4 C12_4 122.10(9) . . ?
C14_4 C13_4 C12_4 120.24(9) . . ?
C13_4 C14_4 C9_4 120.50(9) . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_jv_resstic8_21m

_database_code_depnum_ccdc_archive 'CCDC 1939467'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2019-12-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 N2 O5'
_chemical_formula_weight         847.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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                   9.8815(13)
_cell_length_b                   13.0611(16)
_cell_length_c                   19.081(3)
_cell_angle_alpha                80.647(6)
_cell_angle_beta                 83.990(6)
_cell_angle_gamma                79.057(6)
_cell_volume                     2378.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9096
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      80.52

_exptl_crystal_description       tablet
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.058
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            164209
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         82.299
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             10220
_reflns_number_gt                8649
_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 APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. OH hydrogen atoms were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+2.0179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10220
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1_1 O 1.38173(14) 1.48789(10) -0.13225(7) 0.0338(3) Uani 1 1 d . . . . .
H1_1 H 1.362(3) 1.427(2) -0.1008(14) 0.056(7) Uiso 1 1 d . . . . .
O2_1 O 0.89789(13) 1.55352(10) -0.17441(7) 0.0321(3) Uani 1 1 d . . . . .
H2A_1 H 0.888(3) 1.498(2) -0.1375(16) 0.064(8) Uiso 1 1 d . . . . .
O3_1 O 1.81876(14) 1.88138(10) -0.28112(8) 0.0365(3) Uani 1 1 d . . . . .
C1_1 C 1.26749(18) 1.54820(13) -0.16056(9) 0.0272(3) Uani 1 1 d . . . . .
C2_1 C 1.13992(19) 1.51802(13) -0.15082(9) 0.0276(4) Uani 1 1 d . . . . .
H2_1 H 1.129628 1.452637 -0.122545 0.033 Uiso 1 1 calc R U . . .
C3_1 C 1.02388(18) 1.58284(13) -0.18225(9) 0.0271(3) Uani 1 1 d . . . . .
C4_1 C 1.03650(19) 1.67763(13) -0.22350(9) 0.0277(4) Uani 1 1 d . . . . .
H4_1 H 0.958498 1.720694 -0.244804 0.033 Uiso 1 1 calc R U . . .
C5_1 C 1.16570(18) 1.71049(13) -0.23397(9) 0.0256(3) Uani 1 1 d . . . . .
C6_1 C 1.18129(19) 1.80877(13) -0.27609(9) 0.0273(3) Uani 1 1 d . . . . .
H6_1 H 1.103538 1.852446 -0.297245 0.033 Uiso 1 1 calc R U . . .
C7_1 C 1.30617(19) 1.84099(13) -0.28645(9) 0.0276(4) Uani 1 1 d . . . . .
H7_1 H 1.313959 1.906699 -0.314927 0.033 Uiso 1 1 calc R U . . .
C8_1 C 1.42529(18) 1.77812(13) -0.25544(9) 0.0266(3) Uani 1 1 d . . . . .
C9_1 C 1.41213(18) 1.68265(13) -0.21394(9) 0.0267(3) Uani 1 1 d . . . . .
H9_1 H 1.490664 1.640418 -0.192632 0.032 Uiso 1 1 calc R U . . .
C10_1 C 1.28407(18) 1.64672(13) -0.20263(9) 0.0258(3) Uani 1 1 d . . . . .
C11_1 C 1.55894(19) 1.81281(14) -0.26652(9) 0.0279(4) Uani 1 1 d . . . . .
H11_1 H 1.632667 1.769612 -0.241705 0.033 Uiso 1 1 calc R U . . .
C12_1 C 1.58688(19) 1.89991(14) -0.30844(10) 0.0288(4) Uani 1 1 d . . . . .
H12_1 H 1.515140 1.944019 -0.334232 0.035 Uiso 1 1 calc R U . . .
C13_1 C 1.72420(19) 1.93015(14) -0.31622(10) 0.0290(4) Uani 1 1 d . . . . .
C14_1 C 1.7435(2) 2.02515(16) -0.37002(11) 0.0389(4) Uani 1 1 d . . . . .
H14A_1 H 1.841241 2.031938 -0.375585 0.058 Uiso 1 1 calc R U . . .
H14B_1 H 1.687875 2.088511 -0.353606 0.058 Uiso 1 1 calc R U . . .
H14C_1 H 1.713863 2.016871 -0.415909 0.058 Uiso 1 1 calc R U . . .
O1_2 O 0.46121(14) 0.76444(10) 0.27867(7) 0.0348(3) Uani 1 1 d . . . . .
N1_2 N 0.83706(16) 1.40541(11) -0.06624(8) 0.0302(3) Uani 1 1 d . . . . .
C3_2 C 0.74997(19) 1.24005(14) 0.03126(10) 0.0289(4) Uani 1 1 d . . . . .
C4_2 C 0.71490(19) 1.15112(14) 0.08287(10) 0.0301(4) Uani 1 1 d . . . . .
H4_2 H 0.766464 1.131016 0.123735 0.036 Uiso 1 1 calc R U . . .
C5_2 C 0.61684(19) 1.09597(14) 0.07739(10) 0.0303(4) Uani 1 1 d . . . . .
H5_2 H 0.565362 1.116263 0.036496 0.036 Uiso 1 1 calc R U . . .
C6_2 C 0.58123(18) 1.00683(13) 0.12876(10) 0.0287(4) Uani 1 1 d . . . . .
C9_2 C 0.49700(18) 0.84117(14) 0.22612(10) 0.0287(4) Uani 1 1 d . . . . .
C10_2 C 0.3666(2) 0.70148(15) 0.26342(11) 0.0355(4) Uani 1 1 d . . . . .
H10A_2 H 0.410433 0.656544 0.227271 0.043 Uiso 1 1 calc R U . . .
H10B_2 H 0.282743 0.747413 0.244532 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.3288(2) 0.63396(17) 0.33168(11) 0.0396(5) Uani 1 1 d . . . . .
H11A_2 H 0.267370 0.678874 0.363318 0.048 Uiso 1 1 calc R U . . .
H11B_2 H 0.413761 0.602544 0.356140 0.048 Uiso 1 1 calc R U . . .
C12_2 C 0.2567(2) 0.54646(16) 0.31948(11) 0.0380(4) Uani 1 1 d . . . . .
H12A_2 H 0.180953 0.576879 0.288114 0.046 Uiso 1 1 calc R U . . .
H12B_2 H 0.323451 0.495284 0.294454 0.046 Uiso 1 1 calc R U . . .
C13_2 C 0.1975(2) 0.48856(17) 0.38771(11) 0.0396(5) Uani 1 1 d . . . . .
H13A_2 H 0.270558 0.467113 0.421611 0.048 Uiso 1 1 calc R U . . .
H13B_2 H 0.121967 0.537870 0.409247 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.1420(2) 0.39203(16) 0.37833(11) 0.0396(5) Uani 1 1 d . . . . .
H14A_2 H 0.218986 0.340894 0.359606 0.047 Uiso 1 1 calc R U . . .
H14B_2 H 0.073310 0.412761 0.342084 0.047 Uiso 1 1 calc R U . . .
C15_2 C 0.0749(2) 0.33766(16) 0.44534(11) 0.0394(5) Uani 1 1 d . . . . .
H15A_2 H 0.142144 0.319845 0.482353 0.047 Uiso 1 1 calc R U . . .
H15B_2 H -0.004896 0.387660 0.462809 0.047 Uiso 1 1 calc R U . . .
C16_2 C 0.0259(3) 0.23898(19) 0.43628(13) 0.0545(6) Uani 1 1 d . . . . .
H16A_2 H 0.106073 0.188925 0.419211 0.065 Uiso 1 1 calc R U . . .
H16B_2 H -0.040217 0.256865 0.398718 0.065 Uiso 1 1 calc R U . . .
C17_2 C -0.0430(3) 0.1840(2) 0.50239(14) 0.0587(7) Uani 1 1 d . . . . .
H17A_2 H -0.124786 0.231678 0.518980 0.088 Uiso 1 1 calc R U . . .
H17B_2 H 0.021985 0.164046 0.539757 0.088 Uiso 1 1 calc R U . . .
H17C_2 H -0.070851 0.120656 0.491343 0.088 Uiso 1 1 calc R U . . .
C1A_2 C 0.90350(19) 1.36353(14) -0.00800(10) 0.0303(4) Uani 1 1 d . . . . .
H1A_2 H 0.982632 1.390473 -0.000269 0.036 Uiso 1 1 calc R U . . .
C2A_2 C 0.86363(19) 1.28335(14) 0.04153(10) 0.0294(4) Uani 1 1 d . . . . .
H2A_2 H 0.913561 1.257668 0.082589 0.035 Uiso 1 1 calc R U . . .
C7A_2 C 0.65327(19) 0.96382(14) 0.18932(10) 0.0297(4) Uani 1 1 d . . . . .
H7A_2 H 0.731957 0.991084 0.197336 0.036 Uiso 1 1 calc R U . . .
C8A_2 C 0.61194(19) 0.88258(14) 0.23750(10) 0.0295(4) Uani 1 1 d . . . . .
H8A_2 H 0.661673 0.854821 0.278396 0.035 Uiso 1 1 calc R U . . .
C1B_2 C 0.7241(2) 1.36707(15) -0.07529(11) 0.0332(4) Uani 1 1 d . . . . .
H1B_2 H 0.673268 1.397440 -0.115428 0.040 Uiso 1 1 calc R U . . .
C2B_2 C 0.67840(19) 1.28555(15) -0.02899(11) 0.0328(4) Uani 1 1 d . . . . .
H2B_2 H 0.598668 1.260447 -0.038003 0.039 Uiso 1 1 calc R U . . .
C7B_2 C 0.47021(19) 0.96181(14) 0.11740(10) 0.0317(4) Uani 1 1 d . . . . .
H7B_2 H 0.422142 0.987979 0.075773 0.038 Uiso 1 1 calc R U . . .
C8B_2 C 0.42741(19) 0.87977(15) 0.16501(11) 0.0327(4) Uani 1 1 d . . . . .
H8B_2 H 0.351319 0.850303 0.155915 0.039 Uiso 1 1 calc R U . . .
O1_3 O 0.89208(15) 0.71088(10) 0.31799(7) 0.0341(3) Uani 1 1 d . . . . .
N1_3 N 1.31246(16) 1.31737(11) -0.04038(8) 0.0298(3) Uani 1 1 d . . . . .
C3_3 C 1.19952(17) 1.16482(13) 0.05837(9) 0.0264(3) Uani 1 1 d . . . . .
C4_3 C 1.14083(18) 1.08872(14) 0.11228(9) 0.0282(4) Uani 1 1 d . . . . .
H4_3 H 1.127562 1.104511 0.159654 0.034 Uiso 1 1 calc R U . . .
C5_3 C 1.10402(17) 0.99952(13) 0.10186(9) 0.0266(3) Uani 1 1 d . . . . .
H5_3 H 1.112808 0.984443 0.054366 0.032 Uiso 1 1 calc R U . . .
C6_3 C 1.05102(17) 0.92281(13) 0.15791(9) 0.0260(3) Uani 1 1 d . . . . .
C9_3 C 0.94727(19) 0.77445(14) 0.26312(10) 0.0285(4) Uani 1 1 d . . . . .
C10_3 C 0.8419(2) 0.62178(14) 0.30162(10) 0.0335(4) Uani 1 1 d . . . . .
H10A_3 H 0.919844 0.568746 0.285844 0.040 Uiso 1 1 calc R U . . .
H10B_3 H 0.778076 0.644194 0.263128 0.040 Uiso 1 1 calc R U . . .
C11_3 C 0.7671(2) 0.57592(15) 0.36923(10) 0.0364(4) Uani 1 1 d . . . . .
H11A_3 H 0.687537 0.629156 0.383048 0.044 Uiso 1 1 calc R U . . .
H11B_3 H 0.830446 0.559518 0.408033 0.044 Uiso 1 1 calc R U . . .
C12_3 C 0.7154(2) 0.47610(15) 0.36084(11) 0.0379(5) Uani 1 1 d . . . . .
H12A_3 H 0.794970 0.422913 0.346924 0.046 Uiso 1 1 calc R U . . .
H12B_3 H 0.651923 0.492531 0.322113 0.046 Uiso 1 1 calc R U . . .
C13_3 C 0.6402(2) 0.42971(15) 0.42914(10) 0.0356(4) Uani 1 1 d . . . . .
H13A_3 H 0.703287 0.414775 0.468003 0.043 Uiso 1 1 calc R U . . .
H13B_3 H 0.559901 0.482684 0.442524 0.043 Uiso 1 1 calc R U . . .
C14_3 C 0.5898(2) 0.32866(15) 0.42232(10) 0.0373(4) Uani 1 1 d . . . . .
H14A_3 H 0.528716 0.343208 0.382593 0.045 Uiso 1 1 calc R U . . .
H14B_3 H 0.670408 0.275147 0.410134 0.045 Uiso 1 1 calc R U . . .
C15_3 C 0.5114(2) 0.28344(15) 0.48975(10) 0.0331(4) Uani 1 1 d . . . . .
H15A_3 H 0.571905 0.270010 0.529645 0.040 Uiso 1 1 calc R U . . .
H15B_3 H 0.429880 0.336525 0.501483 0.040 Uiso 1 1 calc R U . . .
C16_3 C 0.4631(2) 0.18170(15) 0.48336(11) 0.0396(5) Uani 1 1 d . . . . .
H16A_3 H 0.544692 0.127842 0.473097 0.048 Uiso 1 1 calc R U . . .
H16B_3 H 0.404592 0.194504 0.442654 0.048 Uiso 1 1 calc R U . . .
C17_3 C 0.3814(2) 0.13896(16) 0.55032(11) 0.0407(5) Uani 1 1 d . . . . .
H17A_3 H 0.298959 0.191078 0.560106 0.061 Uiso 1 1 calc R U . . .
H17B_3 H 0.439203 0.124761 0.590709 0.061 Uiso 1 1 calc R U . . .
H17C_3 H 0.353363 0.073520 0.543244 0.061 Uiso 1 1 calc R U . . .
C1A_3 C 1.29314(19) 1.32498(14) 0.02930(10) 0.0316(4) Uani 1 1 d . . . . .
H1A_3 H 1.318638 1.383608 0.044957 0.038 Uiso 1 1 calc R U . . .
C2A_3 C 1.23809(19) 1.25213(14) 0.07970(10) 0.0296(4) Uani 1 1 d . . . . .
H2A_3 H 1.226552 1.261329 0.128472 0.036 Uiso 1 1 calc R U . . .
C7A_3 C 1.02802(19) 0.93965(14) 0.22941(10) 0.0307(4) Uani 1 1 d . . . . .
H7A_3 H 1.048260 1.001976 0.242441 0.037 Uiso 1 1 calc R U . . .
C8A_3 C 0.9766(2) 0.86711(15) 0.28083(10) 0.0325(4) Uani 1 1 d . . . . .
H8A_3 H 0.960868 0.880224 0.328807 0.039 Uiso 1 1 calc R U . . .
C1B_3 C 1.27618(18) 1.23313(13) -0.06087(10) 0.0286(4) Uani 1 1 d . . . . .
H1B_3 H 1.289397 1.225941 -0.109985 0.034 Uiso 1 1 calc R U . . .
C2B_3 C 1.22073(18) 1.15653(13) -0.01426(9) 0.0270(3) Uani 1 1 d . . . . .
H2B_3 H 1.197106 1.098440 -0.031487 0.032 Uiso 1 1 calc R U . . .
C7B_3 C 1.02385(18) 0.82900(13) 0.14152(9) 0.0267(3) Uani 1 1 d . . . . .
H7B_3 H 1.040283 0.815356 0.093675 0.032 Uiso 1 1 calc R U . . .
C8B_3 C 0.97325(18) 0.75458(14) 0.19330(10) 0.0280(4) Uani 1 1 d . . . . .
H8B_3 H 0.956663 0.690728 0.180897 0.034 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_1 C1_1 1.356(2) . ?
O2_1 C3_1 1.357(2) . ?
O3_1 C13_1 1.222(2) . ?
C1_1 C2_1 1.376(2) . ?
C1_1 C10_1 1.430(2) . ?
C2_1 C3_1 1.415(3) . ?
C3_1 C4_1 1.374(2) . ?
C4_1 C5_1 1.407(2) . ?
C5_1 C6_1 1.425(2) . ?
C5_1 C10_1 1.426(2) . ?
C6_1 C7_1 1.363(2) . ?
C7_1 C8_1 1.425(3) . ?
C8_1 C9_1 1.385(2) . ?
C8_1 C11_1 1.460(2) . ?
C9_1 C10_1 1.416(2) . ?
C11_1 C12_1 1.337(2) . ?
C12_1 C13_1 1.470(2) . ?
C13_1 C14_1 1.505(2) . ?
O1_2 C9_2 1.367(2) . ?
O1_2 C10_2 1.436(2) . ?
N1_2 C1A_2 1.336(2) . ?
N1_2 C1B_2 1.344(2) . ?
C3_2 C2A_2 1.394(3) . ?
C3_2 C2B_2 1.401(3) . ?
C3_2 C4_2 1.466(2) . ?
C4_2 C5_2 1.334(3) . ?
C5_2 C6_2 1.467(2) . ?
C6_2 C7B_2 1.390(3) . ?
C6_2 C7A_2 1.402(3) . ?
C9_2 C8B_2 1.390(3) . ?
C9_2 C8A_2 1.397(2) . ?
C10_2 C11_2 1.505(3) . ?
C11_2 C12_2 1.516(3) . ?
C12_2 C13_2 1.516(3) . ?
C13_2 C14_2 1.509(3) . ?
C14_2 C15_2 1.511(3) . ?
C15_2 C16_2 1.501(3) . ?
C16_2 C17_2 1.510(3) . ?
C1A_2 C2A_2 1.379(2) . ?
C7A_2 C8A_2 1.381(2) . ?
C1B_2 C2B_2 1.383(3) . ?
C7B_2 C8B_2 1.388(3) . ?
O1_3 C9_3 1.361(2) . ?
O1_3 C10_3 1.438(2) . ?
N1_3 C1A_3 1.340(2) . ?
N1_3 C1B_3 1.346(2) . ?
C3_3 C2B_3 1.398(2) . ?
C3_3 C2A_3 1.400(2) . ?
C3_3 C4_3 1.464(2) . ?
C4_3 C5_3 1.334(2) . ?
C5_3 C6_3 1.468(2) . ?
C6_3 C7B_3 1.392(2) . ?
C6_3 C7A_3 1.405(3) . ?
C9_3 C8B_3 1.387(3) . ?
C9_3 C8A_3 1.396(2) . ?
C10_3 C11_3 1.512(2) . ?
C11_3 C12_3 1.525(3) . ?
C12_3 C13_3 1.526(2) . ?
C13_3 C14_3 1.525(3) . ?
C14_3 C15_3 1.524(2) . ?
C15_3 C16_3 1.521(3) . ?
C16_3 C17_3 1.523(3) . ?
C1A_3 C2A_3 1.384(3) . ?
C7A_3 C8A_3 1.377(2) . ?
C1B_3 C2B_3 1.382(2) . ?
C7B_3 C8B_3 1.393(2) . ?

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
O1_1 C1_1 C2_1 122.98(15) . . ?
O1_1 C1_1 C10_1 117.03(15) . . ?
C2_1 C1_1 C10_1 119.99(16) . . ?
C1_1 C2_1 C3_1 121.05(16) . . ?
O2_1 C3_1 C4_1 117.63(16) . . ?
O2_1 C3_1 C2_1 121.91(15) . . ?
C4_1 C3_1 C2_1 120.45(16) . . ?
C3_1 C4_1 C5_1 119.59(17) . . ?
C4_1 C5_1 C6_1 120.68(16) . . ?
C4_1 C5_1 C10_1 121.00(15) . . ?
C6_1 C5_1 C10_1 118.31(16) . . ?
C7_1 C6_1 C5_1 120.95(17) . . ?
C6_1 C7_1 C8_1 121.35(16) . . ?
C9_1 C8_1 C7_1 118.61(16) . . ?
C9_1 C8_1 C11_1 120.10(16) . . ?
C7_1 C8_1 C11_1 121.28(15) . . ?
C8_1 C9_1 C10_1 121.35(16) . . ?
C9_1 C10_1 C5_1 119.43(15) . . ?
C9_1 C10_1 C1_1 122.65(16) . . ?
C5_1 C10_1 C1_1 117.92(16) . . ?
C12_1 C11_1 C8_1 125.85(17) . . ?
C11_1 C12_1 C13_1 122.62(17) . . ?
O3_1 C13_1 C12_1 122.36(16) . . ?
O3_1 C13_1 C14_1 121.05(17) . . ?
C12_1 C13_1 C14_1 116.59(16) . . ?
C9_2 O1_2 C10_2 118.02(14) . . ?
C1A_2 N1_2 C1B_2 116.96(16) . . ?
C2A_2 C3_2 C2B_2 116.42(16) . . ?
C2A_2 C3_2 C4_2 118.53(17) . . ?
C2B_2 C3_2 C4_2 125.05(17) . . ?
C5_2 C4_2 C3_2 125.63(18) . . ?
C4_2 C5_2 C6_2 125.95(18) . . ?
C7B_2 C6_2 C7A_2 117.59(16) . . ?
C7B_2 C6_2 C5_2 118.81(17) . . ?
C7A_2 C6_2 C5_2 123.60(16) . . ?
O1_2 C9_2 C8B_2 125.05(16) . . ?
O1_2 C9_2 C8A_2 115.24(16) . . ?
C8B_2 C9_2 C8A_2 119.70(16) . . ?
O1_2 C10_2 C11_2 107.84(16) . . ?
C10_2 C11_2 C12_2 112.54(17) . . ?
C13_2 C12_2 C11_2 113.36(17) . . ?
C14_2 C13_2 C12_2 114.57(17) . . ?
C13_2 C14_2 C15_2 114.89(18) . . ?
C16_2 C15_2 C14_2 114.54(18) . . ?
C15_2 C16_2 C17_2 115.4(2) . . ?
N1_2 C1A_2 C2A_2 123.65(17) . . ?
C1A_2 C2A_2 C3_2 119.91(17) . . ?
C8A_2 C7A_2 C6_2 121.22(17) . . ?
C7A_2 C8A_2 C9_2 120.02(17) . . ?
N1_2 C1B_2 C2B_2 123.15(18) . . ?
C1B_2 C2B_2 C3_2 119.83(17) . . ?
C8B_2 C7B_2 C6_2 122.04(18) . . ?
C7B_2 C8B_2 C9_2 119.34(17) . . ?
C9_3 O1_3 C10_3 117.90(14) . . ?
C1A_3 N1_3 C1B_3 116.81(15) . . ?
C2B_3 C3_3 C2A_3 116.72(16) . . ?
C2B_3 C3_3 C4_3 124.32(16) . . ?
C2A_3 C3_3 C4_3 118.95(16) . . ?
C5_3 C4_3 C3_3 126.85(17) . . ?
C4_3 C5_3 C6_3 125.24(16) . . ?
C7B_3 C6_3 C7A_3 117.62(16) . . ?
C7B_3 C6_3 C5_3 120.32(16) . . ?
C7A_3 C6_3 C5_3 122.05(16) . . ?
O1_3 C9_3 C8B_3 125.38(16) . . ?
O1_3 C9_3 C8A_3 115.13(16) . . ?
C8B_3 C9_3 C8A_3 119.48(16) . . ?
O1_3 C10_3 C11_3 106.67(15) . . ?
C10_3 C11_3 C12_3 112.41(16) . . ?
C11_3 C12_3 C13_3 112.39(16) . . ?
C14_3 C13_3 C12_3 113.26(15) . . ?
C15_3 C14_3 C13_3 113.53(15) . . ?
C16_3 C15_3 C14_3 113.55(16) . . ?
C15_3 C16_3 C17_3 113.06(17) . . ?
N1_3 C1A_3 C2A_3 123.62(17) . . ?
C1A_3 C2A_3 C3_3 119.61(17) . . ?
C8A_3 C7A_3 C6_3 120.93(16) . . ?
C7A_3 C8A_3 C9_3 120.60(17) . . ?
N1_3 C1B_3 C2B_3 123.48(17) . . ?
C1B_3 C2B_3 C3_3 119.75(16) . . ?
C6_3 C7B_3 C8B_3 121.86(16) . . ?
C9_3 C8B_3 C7B_3 119.46(16) . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.089

