# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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. 
# 
#######################################################################

data_is_es6611
_database_code_depnum_ccdc_archive 'CCDC 2022869'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;University of Rostock
Germany
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H21 N O3'
_chemical_formula_sum            'C21 H21 N O3'
_chemical_formula_weight         335.39

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'

#==============================================================================

# CRYSTAL DATA

_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                   9.6969(6)
_cell_length_b                   11.4348(6)
_cell_length_c                   24.2698(15)
_cell_angle_alpha                85.022(2)
_cell_angle_beta                 85.218(2)
_cell_angle_gamma                82.945(2)
_cell_volume                     2653.4(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117631
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12796
_reflns_number_gt                8640
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0523P)²+1.7383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12796
_refine_ls_number_parameters     769
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.26228(13) 0.27474(12) 0.83208(6) 0.0332(3) Uani 1 1 d . . . . .
C17A C 0.3230(12) 0.2542(6) 0.9423(4) 0.0343(18) Uani 0.579(3) 1 d D U P A 1
O2A O 0.2547(5) 0.3317(5) 0.96565(17) 0.0357(10) Uani 0.579(3) 1 d D U P A 1
O3A O 0.3039(7) 0.1401(4) 0.9511(2) 0.0463(11) Uani 0.579(3) 1 d D U P A 1
C18A C 0.1959(7) 0.1110(4) 0.9946(2) 0.0562(13) Uani 0.579(3) 1 d D U P A 1
H18A H 0.1017 0.1312 0.9811 0.067 Uiso 0.579(3) 1 calc R U P A 1
H18B H 0.2019 0.1538 1.0279 0.067 Uiso 0.579(3) 1 calc R U P A 1
C19A C 0.2290(8) -0.0255(4) 1.0077(3) 0.093(2) Uani 0.579(3) 1 d D U P A 1
H19A H 0.2156 -0.0662 0.9749 0.140 Uiso 0.579(3) 1 calc R U P A 1
H19B H 0.1662 -0.0517 1.0388 0.140 Uiso 0.579(3) 1 calc R U P A 1
H19C H 0.3257 -0.0440 1.0174 0.140 Uiso 0.579(3) 1 calc R U P A 1
C17B C 0.326(3) 0.2383(10) 0.9421(9) 0.037(3) Uiso 0.268(3) 1 d D . P A 2
O2B O 0.2767(16) 0.3106(10) 0.9728(6) 0.062(3) Uiso 0.268(3) 1 d D . P A 2
O3B O 0.3270(14) 0.1216(9) 0.9510(5) 0.050(3) Uiso 0.268(3) 1 d D . P A 2
C18B C 0.2372(12) 0.0805(10) 0.9989(5) 0.054(3) Uiso 0.268(3) 1 d D . P A 2
H18C H 0.1650 0.0363 0.9868 0.065 Uiso 0.268(3) 1 calc R U P A 2
H18D H 0.1905 0.1483 1.0188 0.065 Uiso 0.268(3) 1 calc R U P A 2
C19B C 0.3360(15) -0.0016(13) 1.0373(6) 0.109(5) Uiso 0.268(3) 1 d D . P A 2
H19D H 0.2816 -0.0318 1.0701 0.164 Uiso 0.268(3) 1 calc R U P A 2
H19E H 0.3815 -0.0680 1.0170 0.164 Uiso 0.268(3) 1 calc R U P A 2
H19F H 0.4069 0.0435 1.0488 0.164 Uiso 0.268(3) 1 calc R U P A 2
C17C C 0.324(4) 0.2370(16) 0.9432(12) 0.037(3) Uiso 0.153(3) 1 d D . P A 3
O2C O 0.2291(18) 0.3062(12) 0.9584(8) 0.062(3) Uiso 0.153(3) 1 d D . P A 3
O3C O 0.3618(12) 0.1303(10) 0.9676(5) 0.050(3) Uiso 0.153(3) 1 d D . P A 3
C18C C 0.2743(16) 0.0942(12) 1.0172(5) 0.054(3) Uiso 0.153(3) 1 d D . P A 3
H18E H 0.2128 0.1631 1.0307 0.065 Uiso 0.153(3) 1 calc R U P A 3
H18F H 0.3329 0.0589 1.0472 0.065 Uiso 0.153(3) 1 calc R U P A 3
C19C C 0.186(3) 0.001(2) 0.9986(12) 0.109(5) Uiso 0.153(3) 1 d D . P A 3
H19G H 0.1251 -0.0262 1.0301 0.164 Uiso 0.153(3) 1 calc R U P A 3
H19H H 0.1289 0.0375 0.9687 0.164 Uiso 0.153(3) 1 calc R U P A 3
H19I H 0.2483 -0.0661 0.9851 0.164 Uiso 0.153(3) 1 calc R U P A 3
N1 N 0.55588(17) 0.27963(13) 0.90713(6) 0.0297(3) Uani 1 1 d . . . . .
C1 C 0.49767(17) 0.26178(14) 0.79054(7) 0.0206(3) Uani 1 1 d . . . . .
C2 C 0.38590(18) 0.26956(14) 0.83860(7) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.4331(2) 0.26665(16) 0.89531(8) 0.0281(4) Uani 1 1 d . . . . .
C4 C 0.66074(18) 0.29377(14) 0.86367(7) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.79225(19) 0.31387(15) 0.87928(8) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.89908(19) 0.32299(15) 0.83838(8) 0.0279(4) Uani 1 1 d . . . . .
H6 H 0.9877 0.3375 0.8485 0.033 Uiso 1 1 calc R U . . .
C7 C 0.88138(18) 0.31172(15) 0.78293(8) 0.0266(4) Uani 1 1 d . . . . .
C8 C 0.74995(18) 0.29254(15) 0.76860(8) 0.0242(4) Uani 1 1 d . . . . .
H8 H 0.7362 0.2849 0.7308 0.029 Uiso 1 1 calc R U . . .
C9 C 0.63893(17) 0.28431(13) 0.80804(7) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.50245(17) 0.13383(14) 0.77390(7) 0.0222(4) Uani 1 1 d . . . . .
C11 C 0.40398(19) 0.10363(16) 0.74084(8) 0.0287(4) Uani 1 1 d . . . . .
H11 H 0.3344 0.1628 0.7276 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4060(2) -0.01192(17) 0.72696(9) 0.0359(5) Uani 1 1 d . . . . .
H12 H 0.3391 -0.0306 0.7037 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5034(2) -0.09903(17) 0.74648(10) 0.0392(5) Uani 1 1 d . . . . .
H13 H 0.5041 -0.1780 0.7371 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6000(2) -0.07079(18) 0.77986(11) 0.0476(6) Uani 1 1 d . . . . .
H14 H 0.6675 -0.1309 0.7939 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6000(2) 0.04449(17) 0.79327(10) 0.0388(5) Uani 1 1 d . . . . .
H15 H 0.6681 0.0625 0.8162 0.047 Uiso 1 1 calc R U . . .
C16 C 0.45036(19) 0.35421(15) 0.74396(8) 0.0266(4) Uani 1 1 d . . . . .
H16A H 0.5111 0.3414 0.7102 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4558 0.4337 0.7552 0.040 Uiso 1 1 calc R U . . .
H16C H 0.3541 0.3464 0.7368 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8163(2) 0.32542(19) 0.93909(9) 0.0399(5) Uani 1 1 d . . . . .
H20A H 0.9153 0.3307 0.9424 0.060 Uiso 1 1 calc R U . . .
H20B H 0.7882 0.2561 0.9619 0.060 Uiso 1 1 calc R U . . .
H20C H 0.7610 0.3970 0.9518 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9993(2) 0.31904(18) 0.73897(9) 0.0366(5) Uani 1 1 d . . . . .
H21A H 1.0007 0.2551 0.7145 0.055 Uiso 1 1 calc R U . . .
H21B H 1.0878 0.3114 0.7565 0.055 Uiso 1 1 calc R U . . .
H21C H 0.9865 0.3954 0.7172 0.055 Uiso 1 1 calc R U . . .
O4 O 0.25599(13) 0.54104(11) 0.84456(5) 0.0307(3) Uani 1 1 d . . . . .
O5 O 0.33252(13) 0.66414(11) 0.73502(6) 0.0309(3) Uani 1 1 d . . . . .
O6 O 0.19980(12) 0.57636(10) 0.68310(5) 0.0251(3) Uani 1 1 d . . . . .
N2 N -0.01580(14) 0.62665(11) 0.75951(6) 0.0206(3) Uani 1 1 d . . . . .
C22 C 0.03872(17) 0.65542(14) 0.87359(7) 0.0217(3) Uani 1 1 d . . . . .
C23 C 0.14762(18) 0.59774(14) 0.83240(7) 0.0222(4) Uani 1 1 d . . . . .
C24 C 0.11005(17) 0.61679(14) 0.77333(7) 0.0202(3) Uani 1 1 d . . . . .
C25 C -0.12568(17) 0.62602(13) 0.80127(7) 0.0197(3) Uani 1 1 d . . . . .
C26 C -0.25816(17) 0.61463(14) 0.78443(7) 0.0212(3) Uani 1 1 d . . . . .
C27 C -0.36872(18) 0.60933(14) 0.82474(8) 0.0245(4) Uani 1 1 d . . . . .
H27 H -0.4586 0.6007 0.8139 0.029 Uiso 1 1 calc R U . . .
C28 C -0.35025(18) 0.61635(15) 0.88049(8) 0.0264(4) Uani 1 1 d . . . . .
C29 C -0.21803(18) 0.63069(15) 0.89609(7) 0.0240(4) Uani 1 1 d . . . . .
H29 H -0.2054 0.6373 0.9340 0.029 Uiso 1 1 calc R U . . .
C30 C -0.10549(17) 0.63541(14) 0.85743(7) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.05838(18) 0.78871(14) 0.86519(7) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.1919(2) 0.82232(17) 0.86178(9) 0.0369(5) Uani 1 1 d . . . . .
H32 H 0.2698 0.7633 0.8638 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2135(2) 0.94081(18) 0.85551(10) 0.0442(6) Uani 1 1 d . . . . .
H33 H 0.3056 0.9622 0.8533 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1020(2) 1.02718(17) 0.85256(9) 0.0378(5) Uani 1 1 d . . . . .
H34 H 0.1164 1.1083 0.8487 0.045 Uiso 1 1 calc R U . . .
C35 C -0.0305(2) 0.99512(17) 0.85519(9) 0.0347(4) Uani 1 1 d . . . . .
H35 H -0.1080 1.0545 0.8528 0.042 Uiso 1 1 calc R U . . .
C36 C -0.05240(19) 0.87662(15) 0.86129(8) 0.0274(4) Uani 1 1 d . . . . .
H36 H -0.1446 0.8559 0.8628 0.033 Uiso 1 1 calc R U . . .
C37 C 0.0679(2) 0.60744(17) 0.93291(7) 0.0299(4) Uani 1 1 d . . . . .
H37A H 0.0568 0.5231 0.9376 0.045 Uiso 1 1 calc R U . . .
H37B H 0.0023 0.6501 0.9592 0.045 Uiso 1 1 calc R U . . .
H37C H 0.1634 0.6185 0.9398 0.045 Uiso 1 1 calc R U . . .
C38 C 0.22743(17) 0.62221(14) 0.72913(7) 0.0221(4) Uani 1 1 d . . . . .
C39 C 0.30557(19) 0.58434(16) 0.63713(7) 0.0269(4) Uani 1 1 d . . . . .
H39A H 0.3953 0.5404 0.6475 0.032 Uiso 1 1 calc R U . . .
H39B H 0.3199 0.6679 0.6268 0.032 Uiso 1 1 calc R U . . .
C40 C 0.2531(2) 0.53114(18) 0.58971(8) 0.0361(5) Uani 1 1 d . . . . .
H40A H 0.1625 0.5735 0.5809 0.054 Uiso 1 1 calc R U . . .
H40B H 0.2429 0.4477 0.6001 0.054 Uiso 1 1 calc R U . . .
H40C H 0.3196 0.5375 0.5572 0.054 Uiso 1 1 calc R U . . .
C41 C -0.28054(19) 0.60753(16) 0.72414(8) 0.0272(4) Uani 1 1 d . . . . .
H41A H -0.2497 0.6772 0.7024 0.041 Uiso 1 1 calc R U . . .
H41B H -0.3797 0.6048 0.7200 0.041 Uiso 1 1 calc R U . . .
H41C H -0.2267 0.5359 0.7108 0.041 Uiso 1 1 calc R U . . .
C42 C -0.4703(2) 0.6082(2) 0.92399(9) 0.0389(5) Uani 1 1 d . . . . .
H42A H -0.5105 0.6879 0.9327 0.058 Uiso 1 1 calc R U . . .
H42B H -0.4366 0.5640 0.9576 0.058 Uiso 1 1 calc R U . . .
H42C H -0.5416 0.5674 0.9099 0.058 Uiso 1 1 calc R U . . .
O7 O 0.07590(14) 0.92837(12) 0.45116(6) 0.0382(3) Uani 1 1 d . . . . .
O8 O -0.02313(14) 0.79006(12) 0.55627(6) 0.0414(4) Uani 1 1 d . . . . .
O9 O 0.09574(13) 0.86731(11) 0.61749(6) 0.0316(3) Uani 1 1 d . . . . .
N3 N 0.32405(16) 0.83235(12) 0.54539(6) 0.0256(3) Uani 1 1 d . . . . .
C43 C 0.29213(19) 0.80875(15) 0.42859(8) 0.0271(4) Uani 1 1 d . . . . .
C44 C 0.17781(19) 0.86684(15) 0.46688(8) 0.0280(4) Uani 1 1 d . . . . .
C45 C 0.20147(19) 0.84363(15) 0.52755(8) 0.0270(4) Uani 1 1 d . . . . .
C46 C 0.44021(18) 0.83511(14) 0.50660(7) 0.0238(4) Uani 1 1 d . . . . .
C47 C 0.56879(19) 0.84628(14) 0.52756(8) 0.0262(4) Uani 1 1 d . . . . .
C48 C 0.68526(19) 0.84994(15) 0.49033(8) 0.0297(4) Uani 1 1 d . . . . .
H48 H 0.7721 0.8594 0.5038 0.036 Uiso 1 1 calc R U . . .
C49 C 0.6789(2) 0.84028(15) 0.43410(8) 0.0303(4) Uani 1 1 d . . . . .
C50 C 0.55118(19) 0.82700(15) 0.41446(8) 0.0291(4) Uani 1 1 d . . . . .
H50 H 0.5461 0.8188 0.3761 0.035 Uiso 1 1 calc R U . . .
C51 C 0.43185(18) 0.82552(14) 0.44959(8) 0.0250(4) Uani 1 1 d . . . . .
C52A C 0.2614(7) 0.6770(6) 0.4399(4) 0.0215(15) Uani 0.514(9) 1 d . . P B 1
C53A C 0.1302(5) 0.6424(3) 0.4495(3) 0.0370(15) Uani 0.514(9) 1 d . . P B 1
H53A H 0.0522 0.7007 0.4537 0.044 Uiso 0.514(9) 1 calc R U P B 1
C54A C 0.1095(5) 0.5242(4) 0.4531(3) 0.0420(16) Uani 0.514(9) 1 d . . P B 1
H54A H 0.0179 0.5029 0.4611 0.050 Uiso 0.514(9) 1 calc R U P B 1
C55A C 0.2165(7) 0.4391(4) 0.4456(4) 0.0327(16) Uani 0.514(9) 1 d . . P B 1
H55A H 0.2011 0.3584 0.4468 0.039 Uiso 0.514(9) 1 calc R U P B 1
C56A C 0.3447(10) 0.4707(6) 0.4366(5) 0.044(3) Uani 0.514(9) 1 d . . P B 1
H56A H 0.4213 0.4112 0.4322 0.053 Uiso 0.514(9) 1 calc R U P B 1
C57A C 0.3700(8) 0.5898(8) 0.4333(5) 0.033(2) Uani 0.514(9) 1 d . . P B 1
H57A H 0.4625 0.6096 0.4266 0.040 Uiso 0.514(9) 1 calc R U P B 1
C52B C 0.2800(5) 0.6753(4) 0.4259(3) 0.0182(18) Uani 0.486(9) 1 d G . P B 2
C53B C 0.1534(4) 0.6468(3) 0.4113(3) 0.0383(16) Uani 0.486(9) 1 d G . P B 2
H53B H 0.0827 0.7078 0.4007 0.046 Uiso 0.486(9) 1 calc R U P B 2
C54B C 0.1302(4) 0.5291(3) 0.4121(3) 0.0423(18) Uani 0.486(9) 1 d G . P B 2
H54B H 0.0436 0.5096 0.4021 0.051 Uiso 0.486(9) 1 calc R U P B 2
C55B C 0.2336(5) 0.4399(3) 0.4276(3) 0.032(2) Uani 0.486(9) 1 d G . P B 2
H55B H 0.2177 0.3594 0.4282 0.038 Uiso 0.486(9) 1 calc R U P B 2
C56B C 0.3602(5) 0.4684(5) 0.4423(3) 0.023(2) Uani 0.486(9) 1 d G . P B 2
H56B H 0.4309 0.4075 0.4529 0.027 Uiso 0.486(9) 1 calc R U P B 2
C57B C 0.3834(5) 0.5862(6) 0.4415(4) 0.025(2) Uani 0.486(9) 1 d G . P B 2
H57B H 0.4700 0.6057 0.4515 0.030 Uiso 0.486(9) 1 calc R U P B 2
C58 C 0.2767(2) 0.86068(17) 0.36860(8) 0.0353(5) Uani 1 1 d . . . . .
H58A H 0.3427 0.8150 0.3435 0.053 Uiso 1 1 calc R U . . .
H58B H 0.2962 0.9432 0.3652 0.053 Uiso 1 1 calc R U . . .
H58C H 0.1815 0.8569 0.3588 0.053 Uiso 1 1 calc R U . . .
C59 C 0.0779(2) 0.83203(15) 0.56808(8) 0.0306(4) Uani 1 1 d . . . . .
C60 C -0.0200(2) 0.85571(19) 0.65910(9) 0.0385(5) Uani 1 1 d . . . . .
H60A H -0.0274 0.7712 0.6702 0.046 Uiso 1 1 calc R U . . .
H60B H -0.1085 0.8914 0.6439 0.046 Uiso 1 1 calc R U . . .
C61 C 0.0074(3) 0.9178(2) 0.70781(10) 0.0478(6) Uani 1 1 d . . . . .
H61A H 0.0962 0.8830 0.7220 0.072 Uiso 1 1 calc R U . . .
H61B H -0.0679 0.9096 0.7369 0.072 Uiso 1 1 calc R U . . .
H61C H 0.0118 1.0018 0.6966 0.072 Uiso 1 1 calc R U . . .
C62 C 0.5785(2) 0.85327(17) 0.58861(8) 0.0327(4) Uani 1 1 d . . . . .
H62A H 0.6758 0.8567 0.5960 0.049 Uiso 1 1 calc R U . . .
H62B H 0.5450 0.7833 0.6090 0.049 Uiso 1 1 calc R U . . .
H62C H 0.5212 0.9245 0.6007 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8065(2) 0.8430(2) 0.39455(10) 0.0446(5) Uani 1 1 d . . . . .
H63A H 0.8386 0.7630 0.3839 0.067 Uiso 1 1 calc R U . . .
H63B H 0.8803 0.8732 0.4126 0.067 Uiso 1 1 calc R U . . .
H63C H 0.7839 0.8948 0.3614 0.067 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C2 1.216(2) . ?
C17A O2A 1.194(6) . ?
C17A O3A 1.337(6) . ?
C17A C3 1.506(7) . ?
O3A C18A 1.470(4) . ?
C18A C19A 1.564(6) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C17B O2B 1.192(8) . ?
C17B O3B 1.332(8) . ?
C17B C3 1.513(15) . ?
O3B C18B 1.473(7) . ?
C18B C19B 1.563(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C17C O2C 1.192(8) . ?
C17C O3C 1.332(8) . ?
C17C C3 1.552(16) . ?
O3C C18C 1.474(7) . ?
C18C C19C 1.563(10) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C H19G 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
N1 C3 1.277(2) . ?
N1 C4 1.416(2) . ?
C1 C9 1.525(2) . ?
C1 C2 1.525(2) . ?
C1 C16 1.538(2) . ?
C1 C10 1.545(2) . ?
C2 C3 1.483(3) . ?
C4 C9 1.399(2) . ?
C4 C5 1.411(2) . ?
C5 C6 1.381(3) . ?
C5 C20 1.509(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 C21 1.503(3) . ?
C8 C9 1.386(2) . ?
C8 H8 0.9500 . ?
C10 C15 1.383(3) . ?
C10 C11 1.390(2) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O4 C23 1.210(2) . ?
O5 C38 1.202(2) . ?
O6 C38 1.334(2) . ?
O6 C39 1.456(2) . ?
N2 C24 1.282(2) . ?
N2 C25 1.408(2) . ?
C22 C23 1.522(2) . ?
C22 C37 1.532(2) . ?
C22 C30 1.532(2) . ?
C22 C31 1.553(2) . ?
C23 C24 1.500(2) . ?
C24 C38 1.501(2) . ?
C25 C26 1.404(2) . ?
C25 C30 1.408(2) . ?
C26 C27 1.393(2) . ?
C26 C41 1.508(2) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(2) . ?
C28 C42 1.511(3) . ?
C29 C30 1.382(2) . ?
C29 H29 0.9500 . ?
C31 C36 1.381(2) . ?
C31 C32 1.389(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 C40 1.499(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O7 C44 1.209(2) . ?
O8 C59 1.208(2) . ?
O9 C59 1.329(2) . ?
O9 C60 1.456(2) . ?
N3 C45 1.287(2) . ?
N3 C46 1.408(2) . ?
C43 C44 1.513(3) . ?
C43 C51 1.526(2) . ?
C43 C58 1.536(3) . ?
C43 C52B 1.552(4) . ?
C43 C52A 1.568(6) . ?
C44 C45 1.505(3) . ?
C45 C59 1.497(3) . ?
C46 C51 1.407(3) . ?
C46 C47 1.409(2) . ?
C47 C48 1.389(3) . ?
C47 C62 1.502(3) . ?
C48 C49 1.386(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(3) . ?
C49 C63 1.503(3) . ?
C50 C51 1.380(3) . ?
C50 H50 0.9500 . ?
C52A C57A 1.368(7) . ?
C52A C53A 1.373(7) . ?
C53A C54A 1.385(6) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.345(7) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.333(9) . ?
C55A H55A 0.9500 . ?
C56A C57A 1.407(6) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9500 . ?
C52B C53B 1.3900 . ?
C52B C57B 1.3900 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B H57B 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 C61 1.489(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
O2A C17A O3A 124.1(6) . . ?
O2A C17A C3 127.3(5) . . ?
O3A C17A C3 108.3(4) . . ?
C17A O3A C18A 116.2(4) . . ?
O3A C18A C19A 103.9(4) . . ?
O3A C18A H18A 111.0 . . ?
C19A C18A H18A 111.0 . . ?
O3A C18A H18B 111.0 . . ?
C19A C18A H18B 111.0 . . ?
H18A C18A H18B 109.0 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
O2B C17B O3B 126.6(10) . . ?
O2B C17B C3 121.5(14) . . ?
O3B C17B C3 109.8(9) . . ?
C17B O3B C18B 115.8(7) . . ?
O3B C18B C19B 105.8(8) . . ?
O3B C18B H18C 110.6 . . ?
C19B C18B H18C 110.6 . . ?
O3B C18B H18D 110.6 . . ?
C19B C18B H18D 110.6 . . ?
H18C C18B H18D 108.7 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
O2C C17C O3C 126.6(10) . . ?
O2C C17C C3 123.3(11) . . ?
O3C C17C C3 109.6(11) . . ?
C17C O3C C18C 115.8(7) . . ?
O3C C18C C19C 105.8(8) . . ?
O3C C18C H18E 110.6 . . ?
C19C C18C H18E 110.6 . . ?
O3C C18C H18F 110.6 . . ?
C19C C18C H18F 110.6 . . ?
H18E C18C H18F 108.7 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C3 N1 C4 119.29(16) . . ?
C9 C1 C2 111.73(14) . . ?
C9 C1 C16 110.06(13) . . ?
C2 C1 C16 107.80(14) . . ?
C9 C1 C10 110.80(13) . . ?
C2 C1 C10 103.90(13) . . ?
C16 C1 C10 112.38(14) . . ?
O1 C2 C3 119.81(16) . . ?
O1 C2 C1 122.69(16) . . ?
C3 C2 C1 117.47(15) . . ?
N1 C3 C2 125.64(17) . . ?
N1 C3 C17A 118.2(5) . . ?
C2 C3 C17A 116.1(5) . . ?
N1 C3 C17B 118.6(14) . . ?
C2 C3 C17B 115.6(14) . . ?
N1 C3 C17C 118.7(18) . . ?
C2 C3 C17C 115.5(18) . . ?
C9 C4 C5 120.77(16) . . ?
C9 C4 N1 122.65(15) . . ?
C5 C4 N1 116.54(16) . . ?
C6 C5 C4 118.36(17) . . ?
C6 C5 C20 120.52(17) . . ?
C4 C5 C20 121.12(18) . . ?
C5 C6 C7 122.22(16) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 118.22(17) . . ?
C6 C7 C21 121.72(17) . . ?
C8 C7 C21 120.07(17) . . ?
C9 C8 C7 121.72(17) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C4 118.70(15) . . ?
C8 C9 C1 119.87(15) . . ?
C4 C9 C1 121.40(15) . . ?
C15 C10 C11 117.63(16) . . ?
C15 C10 C1 121.57(15) . . ?
C11 C10 C1 120.73(15) . . ?
C12 C11 C10 120.84(17) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.65(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.13(18) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 120.62(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 121.12(18) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C20 H20A 109.5 . . ?
C5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C38 O6 C39 115.16(13) . . ?
C24 N2 C25 119.29(15) . . ?
C23 C22 C37 110.16(14) . . ?
C23 C22 C30 108.13(13) . . ?
C37 C22 C30 113.51(14) . . ?
C23 C22 C31 104.01(13) . . ?
C37 C22 C31 110.09(14) . . ?
C30 C22 C31 110.49(13) . . ?
O4 C23 C24 121.15(16) . . ?
O4 C23 C22 124.81(16) . . ?
C24 C23 C22 114.04(14) . . ?
N2 C24 C23 123.04(15) . . ?
N2 C24 C38 119.63(15) . . ?
C23 C24 C38 117.32(14) . . ?
C26 C25 N2 116.76(15) . . ?
C26 C25 C30 120.86(15) . . ?
N2 C25 C30 122.38(15) . . ?
C27 C26 C25 118.56(16) . . ?
C27 C26 C41 120.55(15) . . ?
C25 C26 C41 120.89(15) . . ?
C28 C27 C26 121.37(16) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.02(16) . . ?
C27 C28 C42 120.94(16) . . ?
C29 C28 C42 120.03(17) . . ?
C30 C29 C28 121.36(16) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 118.80(15) . . ?
C29 C30 C22 121.94(15) . . ?
C25 C30 C22 119.21(15) . . ?
C36 C31 C32 117.99(16) . . ?
C36 C31 C22 122.59(15) . . ?
C32 C31 C22 119.42(15) . . ?
C31 C32 C33 121.09(18) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.14(19) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.36(18) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.60(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.80(17) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C22 C37 H37A 109.5 . . ?
C22 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C22 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 O6 124.85(16) . . ?
O5 C38 C24 123.27(16) . . ?
O6 C38 C24 111.88(14) . . ?
O6 C39 C40 106.59(15) . . ?
O6 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
O6 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
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 . . ?
C26 C41 H41A 109.5 . . ?
C26 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C26 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C59 O9 C60 115.37(15) . . ?
C45 N3 C46 118.80(16) . . ?
C44 C43 C51 108.02(14) . . ?
C44 C43 C58 110.11(15) . . ?
C51 C43 C58 112.69(16) . . ?
C44 C43 C52B 111.9(3) . . ?
C51 C43 C52B 110.3(2) . . ?
C58 C43 C52B 103.9(3) . . ?
C44 C43 C52A 99.4(3) . . ?
C51 C43 C52A 110.9(3) . . ?
C58 C43 C52A 114.7(3) . . ?
O7 C44 C45 121.57(18) . . ?
O7 C44 C43 124.10(18) . . ?
C45 C44 C43 114.32(15) . . ?
N3 C45 C59 119.32(17) . . ?
N3 C45 C44 122.14(17) . . ?
C59 C45 C44 118.54(15) . . ?
C51 C46 N3 122.82(15) . . ?
C51 C46 C47 120.43(17) . . ?
N3 C46 C47 116.74(16) . . ?
C48 C47 C46 118.17(17) . . ?
C48 C47 C62 121.36(16) . . ?
C46 C47 C62 120.47(17) . . ?
C49 C48 C47 122.13(17) . . ?
C49 C48 H48 118.9 . . ?
C47 C48 H48 118.9 . . ?
C48 C49 C50 118.68(18) . . ?
C48 C49 C63 121.34(18) . . ?
C50 C49 C63 119.98(19) . . ?
C51 C50 C49 121.38(18) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C46 119.18(16) . . ?
C50 C51 C43 121.69(17) . . ?
C46 C51 C43 119.09(16) . . ?
C57A C52A C53A 117.1(4) . . ?
C57A C52A C43 118.1(5) . . ?
C53A C52A C43 124.3(5) . . ?
C52A C53A C54A 121.3(4) . . ?
C52A C53A H53A 119.3 . . ?
C54A C53A H53A 119.3 . . ?
C55A C54A C53A 121.3(4) . . ?
C55A C54A H54A 119.4 . . ?
C53A C54A H54A 119.4 . . ?
C56A C55A C54A 118.3(4) . . ?
C56A C55A H55A 120.8 . . ?
C54A C55A H55A 120.8 . . ?
C55A C56A C57A 122.0(5) . . ?
C55A C56A H56A 119.0 . . ?
C57A C56A H56A 119.0 . . ?
C52A C57A C56A 120.0(5) . . ?
C52A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C53B C52B C57B 120.0 . . ?
C53B C52B C43 116.4(3) . . ?
C57B C52B C43 123.4(3) . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C52B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C52B C57B H57B 120.0 . . ?
C43 C58 H58A 109.5 . . ?
C43 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C43 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O8 C59 O9 125.28(19) . . ?
O8 C59 C45 121.82(19) . . ?
O9 C59 C45 112.84(15) . . ?
O9 C60 C61 107.73(17) . . ?
O9 C60 H60A 110.2 . . ?
C61 C60 H60A 110.2 . . ?
O9 C60 H60B 110.2 . . ?
C61 C60 H60B 110.2 . . ?
H60A C60 H60B 108.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C47 C62 H62A 109.5 . . ?
C47 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C47 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 H63A 109.5 . . ?
C49 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C49 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
O2A C17A O3A C18A -3.3(16) . . . . ?
C3 C17A O3A C18A -178.1(7) . . . . ?
C17A O3A C18A C19A -163.1(8) . . . . ?
O2B C17B O3B C18B 11(4) . . . . ?
C3 C17B O3B C18B 174.6(15) . . . . ?
C17B O3B C18B C19B -122(2) . . . . ?
O2C C17C O3C C18C 2(6) . . . . ?
C3 C17C O3C C18C 174.8(19) . . . . ?
C17C O3C C18C C19C 106(3) . . . . ?
C9 C1 C2 O1 167.11(15) . . . . ?
C16 C1 C2 O1 46.1(2) . . . . ?
C10 C1 C2 O1 -73.39(19) . . . . ?
C9 C1 C2 C3 -14.9(2) . . . . ?
C16 C1 C2 C3 -135.95(15) . . . . ?
C10 C1 C2 C3 104.61(16) . . . . ?
C4 N1 C3 C2 -2.6(3) . . . . ?
C4 N1 C3 C17A -178.8(3) . . . . ?
C4 N1 C3 C17B 173.4(5) . . . . ?
C4 N1 C3 C17C 173.1(8) . . . . ?
O1 C2 C3 N1 -168.48(18) . . . . ?
C1 C2 C3 N1 13.5(3) . . . . ?
O1 C2 C3 C17A 7.8(4) . . . . ?
C1 C2 C3 C17A -170.2(3) . . . . ?
O1 C2 C3 C17B 15.4(6) . . . . ?
C1 C2 C3 C17B -162.6(5) . . . . ?
O1 C2 C3 C17C 15.7(7) . . . . ?
C1 C2 C3 C17C -162.4(7) . . . . ?
O2A C17A C3 N1 83.0(13) . . . . ?
O3A C17A C3 N1 -102.4(8) . . . . ?
O2A C17A C3 C2 -93.6(12) . . . . ?
O3A C17A C3 C2 81.0(9) . . . . ?
O2B C17B C3 N1 72(3) . . . . ?
O3B C17B C3 N1 -92(2) . . . . ?
O2B C17B C3 C2 -111(3) . . . . ?
O3B C17B C3 C2 84(2) . . . . ?
O2C C17C C3 N1 107(4) . . . . ?
O3C C17C C3 N1 -66(3) . . . . ?
O2C C17C C3 C2 -77(4) . . . . ?
O3C C17C C3 C2 110(3) . . . . ?
C3 N1 C4 C9 -5.5(3) . . . . ?
C3 N1 C4 C5 176.80(16) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
N1 C4 C5 C6 177.21(15) . . . . ?
C9 C4 C5 C20 179.38(16) . . . . ?
N1 C4 C5 C20 -2.9(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C20 C5 C6 C7 179.36(17) . . . . ?
C5 C6 C7 C8 1.1(3) . . . . ?
C5 C6 C7 C21 -178.57(17) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C21 C7 C8 C9 179.47(16) . . . . ?
C7 C8 C9 C4 -1.0(2) . . . . ?
C7 C8 C9 C1 -179.24(15) . . . . ?
C5 C4 C9 C8 1.4(2) . . . . ?
N1 C4 C9 C8 -176.23(15) . . . . ?
C5 C4 C9 C1 179.59(15) . . . . ?
N1 C4 C9 C1 2.0(2) . . . . ?
C2 C1 C9 C8 -173.57(14) . . . . ?
C16 C1 C9 C8 -53.8(2) . . . . ?
C10 C1 C9 C8 71.08(19) . . . . ?
C2 C1 C9 C4 8.2(2) . . . . ?
C16 C1 C9 C4 127.96(16) . . . . ?
C10 C1 C9 C4 -107.12(17) . . . . ?
C9 C1 C10 C15 23.3(2) . . . . ?
C2 C1 C10 C15 -96.8(2) . . . . ?
C16 C1 C10 C15 146.94(18) . . . . ?
C9 C1 C10 C11 -159.71(16) . . . . ?
C2 C1 C10 C11 80.15(19) . . . . ?
C16 C1 C10 C11 -36.1(2) . . . . ?
C15 C10 C11 C12 -1.3(3) . . . . ?
C1 C10 C11 C12 -178.41(17) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C11 C10 C15 C14 0.4(3) . . . . ?
C1 C10 C15 C14 177.5(2) . . . . ?
C13 C14 C15 C10 0.5(4) . . . . ?
C37 C22 C23 O4 -13.7(2) . . . . ?
C30 C22 C23 O4 -138.23(17) . . . . ?
C31 C22 C23 O4 104.30(19) . . . . ?
C37 C22 C23 C24 166.39(14) . . . . ?
C30 C22 C23 C24 41.82(18) . . . . ?
C31 C22 C23 C24 -75.65(16) . . . . ?
C25 N2 C24 C23 3.5(2) . . . . ?
C25 N2 C24 C38 -177.59(13) . . . . ?
O4 C23 C24 N2 148.02(17) . . . . ?
C22 C23 C24 N2 -32.0(2) . . . . ?
O4 C23 C24 C38 -30.9(2) . . . . ?
C22 C23 C24 C38 149.01(14) . . . . ?
C24 N2 C25 C26 -168.36(14) . . . . ?
C24 N2 C25 C30 11.2(2) . . . . ?
N2 C25 C26 C27 177.72(14) . . . . ?
C30 C25 C26 C27 -1.8(2) . . . . ?
N2 C25 C26 C41 -1.9(2) . . . . ?
C30 C25 C26 C41 178.52(15) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C41 C26 C27 C28 -179.66(15) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C26 C27 C28 C42 -178.85(17) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
C42 C28 C29 C30 178.34(17) . . . . ?
C28 C29 C30 C25 0.3(2) . . . . ?
C28 C29 C30 C22 177.81(15) . . . . ?
C26 C25 C30 C29 1.4(2) . . . . ?
N2 C25 C30 C29 -178.17(14) . . . . ?
C26 C25 C30 C22 -176.23(14) . . . . ?
N2 C25 C30 C22 4.2(2) . . . . ?
C23 C22 C30 C29 152.36(15) . . . . ?
C37 C22 C30 C29 29.8(2) . . . . ?
C31 C22 C30 C29 -94.41(18) . . . . ?
C23 C22 C30 C25 -30.1(2) . . . . ?
C37 C22 C30 C25 -152.67(15) . . . . ?
C31 C22 C30 C25 83.11(18) . . . . ?
C23 C22 C31 C36 134.82(17) . . . . ?
C37 C22 C31 C36 -107.17(19) . . . . ?
C30 C22 C31 C36 19.0(2) . . . . ?
C23 C22 C31 C32 -45.6(2) . . . . ?
C37 C22 C31 C32 72.4(2) . . . . ?
C30 C22 C31 C32 -161.47(17) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C22 C31 C32 C33 -178.56(19) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
C22 C31 C36 C35 178.35(17) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C39 O6 C38 O5 -2.6(2) . . . . ?
C39 O6 C38 C24 176.72(13) . . . . ?
N2 C24 C38 O5 146.44(17) . . . . ?
C23 C24 C38 O5 -34.6(2) . . . . ?
N2 C24 C38 O6 -32.9(2) . . . . ?
C23 C24 C38 O6 146.08(14) . . . . ?
C38 O6 C39 C40 -178.63(14) . . . . ?
C51 C43 C44 O7 135.97(18) . . . . ?
C58 C43 C44 O7 12.5(2) . . . . ?
C52B C43 C44 O7 -102.4(3) . . . . ?
C52A C43 C44 O7 -108.2(3) . . . . ?
C51 C43 C44 C45 -43.09(19) . . . . ?
C58 C43 C44 C45 -166.54(14) . . . . ?
C52B C43 C44 C45 78.5(3) . . . . ?
C52A C43 C44 C45 72.7(3) . . . . ?
C46 N3 C45 C59 175.57(14) . . . . ?
C46 N3 C45 C44 -3.7(2) . . . . ?
O7 C44 C45 N3 -145.17(18) . . . . ?
C43 C44 C45 N3 33.9(2) . . . . ?
O7 C44 C45 C59 35.5(2) . . . . ?
C43 C44 C45 C59 -145.36(16) . . . . ?
C45 N3 C46 C51 -13.3(2) . . . . ?
C45 N3 C46 C47 167.68(15) . . . . ?
C51 C46 C47 C48 1.3(2) . . . . ?
N3 C46 C47 C48 -179.65(14) . . . . ?
C51 C46 C47 C62 -178.36(15) . . . . ?
N3 C46 C47 C62 0.7(2) . . . . ?
C46 C47 C48 C49 -1.5(2) . . . . ?
C62 C47 C48 C49 178.16(16) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C47 C48 C49 C63 -179.29(17) . . . . ?
C48 C49 C50 C51 1.2(3) . . . . ?
C63 C49 C50 C51 -179.23(17) . . . . ?
C49 C50 C51 C46 -1.4(3) . . . . ?
C49 C50 C51 C43 -178.86(16) . . . . ?
N3 C46 C51 C50 -178.90(15) . . . . ?
C47 C46 C51 C50 0.1(2) . . . . ?
N3 C46 C51 C43 -1.3(2) . . . . ?
C47 C46 C51 C43 177.65(14) . . . . ?
C44 C43 C51 C50 -153.53(16) . . . . ?
C58 C43 C51 C50 -31.7(2) . . . . ?
C52B C43 C51 C50 83.9(4) . . . . ?
C52A C43 C51 C50 98.5(4) . . . . ?
C44 C43 C51 C46 29.0(2) . . . . ?
C58 C43 C51 C46 150.85(16) . . . . ?
C52B C43 C51 C46 -93.6(3) . . . . ?
C52A C43 C51 C46 -79.0(4) . . . . ?
C44 C43 C52A C57A -152.0(7) . . . . ?
C51 C43 C52A C57A -38.5(8) . . . . ?
C58 C43 C52A C57A 90.6(7) . . . . ?
C44 C43 C52A C53A 36.1(7) . . . . ?
C51 C43 C52A C53A 149.6(6) . . . . ?
C58 C43 C52A C53A -81.3(8) . . . . ?
C57A C52A C53A C54A 0.9(10) . . . . ?
C43 C52A C53A C54A 172.8(5) . . . . ?
C52A C53A C54A C55A -2.2(10) . . . . ?
C53A C54A C55A C56A 2.5(11) . . . . ?
C54A C55A C56A C57A -1.6(12) . . . . ?
C53A C52A C57A C56A 0.0(10) . . . . ?
C43 C52A C57A C56A -172.5(7) . . . . ?
C55A C56A C57A C52A 0.4(11) . . . . ?
C44 C43 C52B C53B 55.2(5) . . . . ?
C51 C43 C52B C53B 175.5(3) . . . . ?
C58 C43 C52B C53B -63.5(4) . . . . ?
C44 C43 C52B C57B -119.6(3) . . . . ?
C51 C43 C52B C57B 0.7(5) . . . . ?
C58 C43 C52B C57B 121.7(4) . . . . ?
C57B C52B C53B C54B 0.0 . . . . ?
C43 C52B C53B C54B -175.0(5) . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C52B 0.0 . . . . ?
C53B C52B C57B C56B 0.0 . . . . ?
C43 C52B C57B C56B 174.6(5) . . . . ?
C60 O9 C59 O8 -1.7(3) . . . . ?
C60 O9 C59 C45 -178.73(14) . . . . ?
N3 C45 C59 O8 -146.40(18) . . . . ?
C44 C45 C59 O8 32.9(2) . . . . ?
N3 C45 C59 O9 30.8(2) . . . . ?
C44 C45 C59 O9 -149.92(15) . . . . ?
C59 O9 C60 C61 -170.35(16) . . . . ?

_refine_diff_density_max         0.276
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049



