# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1886823'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H58 N6 O14, 0.5(C H4 O) + [solvent]'
_chemical_formula_sum            'C63.50 H60 N6 O14.50'
_chemical_formula_weight         1139.17

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   36.594(2)
_cell_length_b                   7.353(3)
_cell_length_c                   28.802(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.87(3)
_cell_angle_gamma                90
_cell_volume                     6435(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    1560
_cell_measurement_theta_min      3.0760
_cell_measurement_theta_max      24.7410

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            11241
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.669
_diffrn_reflns_point_group_measured_fraction_full 0.672
_reflns_number_total             8011
_reflns_number_gt                5888
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.339
_reflns_Friedel_fraction_max     0.338
_reflns_Friedel_fraction_full    0.345

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+1.4757P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8011
_refine_ls_number_parameters     771
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1703
_refine_ls_wR_factor_gt          0.1522
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.005
_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
C1 C 0.4555(2) 0.3823(8) 0.7484(2) 0.0234(14) Uani 1 1 d . . . . .
N2 N 0.48079(18) 0.4871(8) 0.7984(2) 0.0301(14) Uani 1 1 d . . . . .
C3 C 0.4697(2) 0.4336(9) 0.8331(3) 0.0239(15) Uani 1 1 d . . . . .
H3A H 0.481633 0.481817 0.868615 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4370(2) 0.2924(9) 0.8090(2) 0.0253(15) Uani 1 1 d . . . . .
C5 C 0.4127(2) 0.2465(8) 0.8317(2) 0.0234(14) Uani 1 1 d . . . . .
C6 C 0.3695(2) 0.1843(8) 0.8009(2) 0.0202(14) Uani 1 1 d . . . . .
C7 C 0.3445(2) 0.1217(8) 0.8218(2) 0.0214(14) Uani 1 1 d . . . . .
H7A H 0.353959 0.119533 0.859191 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3046(2) 0.0661(8) 0.7783(2) 0.0202(14) Uani 1 1 d . . . . .
H8A H 0.282115 0.019799 0.780718 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3029(2) 0.0899(8) 0.7287(2) 0.0183(13) Uani 1 1 d . . . . .
C10 C 0.2694(2) 0.0486(8) 0.6737(2) 0.0181(13) Uani 1 1 d . . . . .
C11 C 0.26995(19) 0.0726(8) 0.6256(2) 0.0169(13) Uani 1 1 d . . . . .
C12 C 0.2359(2) 0.0089(9) 0.5702(3) 0.0280(16) Uani 1 1 d . . . . .
H12A H 0.210443 -0.052881 0.560574 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2477(2) 0.0546(9) 0.5357(3) 0.0300(16) Uani 1 1 d . . . . .
H13A H 0.231944 0.030624 0.497580 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2890(2) 0.1473(8) 0.5679(2) 0.0219(14) Uani 1 1 d . . . . .
C15 C 0.3119(2) 0.2104(8) 0.5457(2) 0.0177(13) Uani 1 1 d . . . . .
C16 C 0.3536(2) 0.2933(8) 0.5742(2) 0.0211(14) Uani 1 1 d . . . . .
C17 C 0.3761(2) 0.3723(8) 0.5520(3) 0.0226(14) Uani 1 1 d . . . . .
H17A H 0.365366 0.379393 0.514158 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4155(2) 0.4354(8) 0.5940(3) 0.0227(14) Uani 1 1 d . . . . .
H18A H 0.436289 0.493917 0.590346 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4195(2) 0.3957(8) 0.6458(2) 0.0223(14) Uani 1 1 d . . . . .
C20 C 0.4551(2) 0.4331(8) 0.7009(3) 0.0235(14) Uani 1 1 d . . . . .
C21 C 0.43148(19) 0.2505(8) 0.7571(2) 0.0226(14) Uani 1 1 d . . . . .
N22 N 0.34273(16) 0.1655(7) 0.74399(19) 0.0179(11) Uani 1 1 d . . . . .
H22A H 0.349677 0.196326 0.721062 0.021 Uiso 1 1 calc R U . . .
N23 N 0.30287(16) 0.1572(6) 0.62358(19) 0.0216(11) Uani 1 1 d . . . . .
N24 N 0.38072(17) 0.3145(7) 0.6305(2) 0.0258(13) Uani 1 1 d . . . . .
H24A H 0.374273 0.280834 0.653742 0.031 Uiso 1 1 calc R U . . .
N71 N 0.41279(16) 0.1018(7) 0.7217(2) 0.0243(11) Uani 1 1 d . . . . .
N72 N 0.40339(18) -0.0372(7) 0.7408(2) 0.0272(12) Uani 1 1 d . . . . .
C81 C 0.3766(2) -0.1695(8) 0.6988(2) 0.0235(14) Uani 1 1 d . . . . .
C82 C 0.3686(2) -0.1670(9) 0.6462(3) 0.0298(16) Uani 1 1 d . . . . .
H82A H 0.384879 -0.090286 0.638756 0.036 Uiso 1 1 calc R U . . .
C83 C 0.3368(2) -0.2764(9) 0.6046(3) 0.0336(16) Uani 1 1 d . . . . .
H83A H 0.331314 -0.273030 0.568950 0.040 Uiso 1 1 calc R U . . .
C84 C 0.3125(3) -0.3935(9) 0.6163(3) 0.0393(18) Uani 1 1 d . . . . .
H84A H 0.289986 -0.464795 0.588175 0.047 Uiso 1 1 calc R U . . .
C85 C 0.3225(2) -0.4012(8) 0.6699(3) 0.0297(15) Uani 1 1 d . . . . .
H85A H 0.307218 -0.481764 0.678041 0.036 Uiso 1 1 calc R U . . .
C86 C 0.3544(2) -0.2930(9) 0.7116(3) 0.0306(16) Uani 1 1 d . . . . .
C87 C 0.3613(2) -0.3121(9) 0.7688(3) 0.0299(15) Uani 1 1 d . . . . .
O87S O 0.39561(15) -0.2223(6) 0.81169(17) 0.0337(11) Uani 1 1 d . . . . .
H87A H 0.402562 -0.137678 0.799572 0.040 Uiso 1 1 calc R U . . .
O87D O 0.33861(15) -0.4071(6) 0.77675(18) 0.0351(11) Uani 1 1 d . . . . .
C51 C 0.4311(2) 0.2857(9) 0.8924(3) 0.0263(15) Uani 1 1 d . . . . .
C52 C 0.4626(2) 0.1664(9) 0.9332(3) 0.0261(15) Uani 1 1 d . . . . .
H52A H 0.472789 0.068586 0.922952 0.031 Uiso 1 1 calc R U . . .
C53 C 0.4783(2) 0.1957(9) 0.9885(2) 0.0233(15) Uani 1 1 d . . . . .
C54 C 0.4630(2) 0.3456(9) 1.0027(2) 0.0267(16) Uani 1 1 d . . . . .
C55 C 0.4338(2) 0.4659(9) 0.9628(2) 0.0244(15) Uani 1 1 d . . . . .
C56 C 0.4168(2) 0.4330(9) 0.9066(3) 0.0262(15) Uani 1 1 d . . . . .
H56A H 0.395858 0.510740 0.879055 0.031 Uiso 1 1 calc R U . . .
O53 O 0.50738(15) 0.0844(7) 1.03082(18) 0.0338(12) Uani 1 1 d . . . . .
C57 C 0.5236(3) -0.0711(10) 1.0177(3) 0.0394(18) Uani 1 1 d . . . . .
H57A H 0.543728 -0.136968 1.051314 0.059 Uiso 1 1 calc R U . . .
H57B H 0.499405 -0.148513 0.992230 0.059 Uiso 1 1 calc R U . . .
H57C H 0.538508 -0.031840 1.000587 0.059 Uiso 1 1 calc R U . . .
O54 O 0.47771(15) 0.3685(6) 1.05874(17) 0.0293(11) Uani 1 1 d . . . . .
C58 C 0.5130(2) 0.4967(10) 1.0874(3) 0.0295(16) Uani 1 1 d . . . . .
H58A H 0.521785 0.507307 1.125525 0.044 Uiso 1 1 calc R U . . .
H58B H 0.537474 0.455731 1.086483 0.044 Uiso 1 1 calc R U . . .
H58C H 0.503313 0.613066 1.069391 0.044 Uiso 1 1 calc R U . . .
O55 O 0.42222(16) 0.6129(7) 0.98135(18) 0.0329(12) Uani 1 1 d . . . . .
C59 C 0.3951(3) 0.7485(10) 0.9419(3) 0.0347(18) Uani 1 1 d . . . . .
H59A H 0.389571 0.842756 0.960236 0.052 Uiso 1 1 calc R U . . .
H59B H 0.409779 0.799420 0.925700 0.052 Uiso 1 1 calc R U . . .
H59C H 0.367753 0.695208 0.912947 0.052 Uiso 1 1 calc R U . . .
C101 C 0.4931(2) 0.5399(9) 0.7102(2) 0.0226(14) Uani 1 1 d . . . . .
C102 C 0.5349(2) 0.4739(10) 0.7463(3) 0.0297(16) Uani 1 1 d . . . . .
H10A H 0.539162 0.363315 0.764364 0.036 Uiso 1 1 calc R U . . .
C103 C 0.5704(2) 0.5711(12) 0.7558(3) 0.041(2) Uani 1 1 d . . . . .
C104 C 0.5654(2) 0.7375(10) 0.7303(3) 0.0342(17) Uani 1 1 d . . . . .
C105 C 0.5227(2) 0.8063(10) 0.6939(3) 0.0346(17) Uani 1 1 d . . . . .
C106 C 0.4867(2) 0.7088(8) 0.6844(3) 0.0267(16) Uani 1 1 d . . . . .
H10B H 0.458424 0.755336 0.660944 0.032 Uiso 1 1 calc R U . . .
O103 O 0.61383(16) 0.5195(9) 0.7912(2) 0.0606(18) Uani 1 1 d . . . . .
C107 C 0.6215(3) 0.3592(16) 0.8225(4) 0.080(4) Uani 1 1 d . . . . .
H10C H 0.652511 0.335291 0.845678 0.120 Uiso 1 1 calc R U . . .
H10D H 0.610375 0.374669 0.845602 0.120 Uiso 1 1 calc R U . . .
H10E H 0.606726 0.258902 0.797475 0.120 Uiso 1 1 calc R U . . .
O104 O 0.60103(17) 0.8369(8) 0.7415(2) 0.0526(15) Uani 1 1 d . . . . .
C108 C 0.6113(3) 0.8049(11) 0.7005(4) 0.051(2) Uani 1 1 d . . . . .
H10F H 0.636417 0.876530 0.709628 0.076 Uiso 1 1 calc R U . . .
H10G H 0.617795 0.678363 0.700585 0.076 Uiso 1 1 calc R U . . .
H10H H 0.586573 0.838560 0.664159 0.076 Uiso 1 1 calc R U . . .
O105 O 0.51998(18) 0.9700(7) 0.6704(2) 0.0484(14) Uani 1 1 d . . . . .
C109 C 0.4768(3) 1.0343(11) 0.6280(5) 0.065(3) Uani 1 1 d . . . . .
H10I H 0.479141 1.150362 0.614623 0.098 Uiso 1 1 calc R U . . .
H10J H 0.462940 0.949106 0.597626 0.098 Uiso 1 1 calc R U . . .
H10K H 0.459569 1.046313 0.643551 0.098 Uiso 1 1 calc R U . . .
C151 C 0.2909(2) 0.1842(8) 0.4834(2) 0.0197(14) Uani 1 1 d . . . . .
C152 C 0.3042(2) 0.0360(9) 0.4665(2) 0.0237(15) Uani 1 1 d . . . . .
H15A H 0.324675 -0.045665 0.492826 0.028 Uiso 1 1 calc R U . . .
C153 C 0.2870(2) 0.0101(9) 0.4105(3) 0.0248(15) Uani 1 1 d . . . . .
C154 C 0.2561(2) 0.1358(10) 0.3708(3) 0.0257(15) Uani 1 1 d . . . . .
C155 C 0.2435(2) 0.2831(9) 0.3890(3) 0.0278(15) Uani 1 1 d . . . . .
C156 C 0.2611(2) 0.3076(9) 0.4460(3) 0.0275(16) Uani 1 1 d . . . . .
H15B H 0.252712 0.406445 0.458105 0.033 Uiso 1 1 calc R U . . .
O153 O 0.29731(15) -0.1291(6) 0.38870(17) 0.0324(12) Uani 1 1 d . . . . .
C157 C 0.3254(3) -0.2722(10) 0.4267(3) 0.0406(19) Uani 1 1 d . . . . .
H15C H 0.330244 -0.361979 0.406528 0.061 Uiso 1 1 calc R U . . .
H15D H 0.353067 -0.221202 0.455719 0.061 Uiso 1 1 calc R U . . .
H15E H 0.311380 -0.328011 0.443084 0.061 Uiso 1 1 calc R U . . .
O154 O 0.23968(15) 0.1159(6) 0.31492(17) 0.0311(11) Uani 1 1 d . . . . .
C158 C 0.2062(2) -0.0207(10) 0.2876(3) 0.0360(18) Uani 1 1 d . . . . .
H15F H 0.196172 -0.027887 0.248937 0.054 Uiso 1 1 calc R U . . .
H15G H 0.218076 -0.136145 0.305246 0.054 Uiso 1 1 calc R U . . .
H15H H 0.181991 0.010461 0.290305 0.054 Uiso 1 1 calc R U . . .
O155 O 0.21347(17) 0.3988(7) 0.34719(18) 0.0387(13) Uani 1 1 d . . . . .
C159 C 0.1976(3) 0.5439(11) 0.3639(3) 0.047(2) Uani 1 1 d . . . . .
H15I H 0.177094 0.615489 0.331854 0.070 Uiso 1 1 calc R U . . .
H15J H 0.183221 0.495334 0.380687 0.070 Uiso 1 1 calc R U . . .
H15K H 0.221861 0.618974 0.390593 0.070 Uiso 1 1 calc R U . . .
C201 C 0.2296(2) -0.0398(9) 0.6665(2) 0.0213(14) Uani 1 1 d . . . . .
C202 C 0.2327(2) -0.2072(9) 0.6890(3) 0.0242(15) Uani 1 1 d . . . . .
H20A H 0.259573 -0.267168 0.709521 0.029 Uiso 1 1 calc R U . . .
C203 C 0.1945(2) -0.2877(9) 0.6807(3) 0.0241(15) Uani 1 1 d . . . . .
C204 C 0.1547(2) -0.2018(9) 0.6508(3) 0.0281(16) Uani 1 1 d . . . . .
C205 C 0.1516(2) -0.0274(10) 0.6281(3) 0.0323(17) Uani 1 1 d . . . . .
C206 C 0.1885(2) 0.0538(10) 0.6360(3) 0.0305(16) Uani 1 1 d . . . . .
H20B H 0.186666 0.169069 0.621567 0.037 Uiso 1 1 calc R U . . .
O203 O 0.19432(16) -0.4559(6) 0.7015(2) 0.0403(13) Uani 1 1 d . . . . .
C207 C 0.2362(3) -0.5368(10) 0.7407(4) 0.051(2) Uani 1 1 d . . . . .
H20C H 0.231846 -0.652923 0.752222 0.077 Uiso 1 1 calc R U . . .
H20D H 0.252066 -0.552797 0.723478 0.077 Uiso 1 1 calc R U . . .
H20E H 0.252612 -0.459092 0.772752 0.077 Uiso 1 1 calc R U . . .
O204 O 0.11691(15) -0.2832(7) 0.64093(19) 0.0364(12) Uani 1 1 d . . . . .
C208 C 0.1098(2) -0.2497(10) 0.6835(3) 0.0413(18) Uani 1 1 d . . . . .
H20F H 0.083210 -0.309359 0.674416 0.062 Uiso 1 1 calc R U . . .
H20G H 0.134153 -0.295777 0.718378 0.062 Uiso 1 1 calc R U . . .
H20H H 0.107046 -0.121154 0.686641 0.062 Uiso 1 1 calc R U . . .
O205 O 0.11161(15) 0.0554(8) 0.6013(2) 0.0562(17) Uani 1 1 d . . . . .
C209 C 0.1090(3) 0.2418(12) 0.5828(4) 0.064(3) Uani 1 1 d . . . . .
H20I H 0.079310 0.284753 0.564577 0.096 Uiso 1 1 calc R U . . .
H20J H 0.128169 0.317382 0.614544 0.096 Uiso 1 1 calc R U . . .
H20K H 0.117889 0.246243 0.557115 0.096 Uiso 1 1 calc R U . . .
O1M O 0.0445(4) 0.7343(15) 0.3456(4) 0.063(3) Uani 0.5 1 d D . P A 1
H1M H 0.023833 0.804451 0.326997 0.075 Uiso 0.5 1 calc R U P A 1
C1M C 0.0299(6) 0.5520(19) 0.3282(6) 0.076(7) Uani 0.5 1 d D . P A 1
H2M H 0.019024 0.503427 0.349240 0.114 Uiso 0.5 1 calc R U P A 1
H3M H 0.054034 0.479122 0.334531 0.114 Uiso 0.5 1 calc R U P A 1
H4M H 0.006788 0.550801 0.289102 0.114 Uiso 0.5 1 calc R U P A 1


_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 C20 1.410(9) . ?
C1 C21 1.421(9) . ?
C1 N2 1.427(8) . ?
N2 C3 1.332(8) . ?
C3 C4 1.437(9) . ?
C4 C5 1.408(9) . ?
C4 C21 1.425(9) . ?
C5 C6 1.389(9) . ?
C5 C51 1.510(9) . ?
C6 N22 1.369(7) . ?
C6 C7 1.425(9) . ?
C7 C8 1.352(8) . ?
C8 C9 1.405(8) . ?
C9 N22 1.381(8) . ?
C9 C10 1.393(8) . ?
C10 C11 1.406(8) . ?
C10 C201 1.502(9) . ?
C11 N23 1.385(8) . ?
C11 C12 1.449(9) . ?
C12 C13 1.326(9) . ?
C13 C14 1.431(9) . ?
C14 C15 1.387(9) . ?
C14 N23 1.388(7) . ?
C15 C16 1.406(8) . ?
C15 C151 1.519(8) . ?
C16 N24 1.358(8) . ?
C16 C17 1.421(9) . ?
C17 C18 1.345(9) . ?
C18 C19 1.446(9) . ?
C19 N24 1.366(8) . ?
C19 C20 1.410(9) . ?
C20 C101 1.487(9) . ?
C21 N71 1.388(8) . ?
N71 N72 1.295(7) . ?
N72 C81 1.432(8) . ?
C81 C82 1.371(9) . ?
C81 C86 1.398(9) . ?
C82 C83 1.373(9) . ?
C83 C84 1.407(10) . ?
C84 C85 1.375(10) . ?
C85 C86 1.370(9) . ?
C86 C87 1.528(9) . ?
C87 O87D 1.201(8) . ?
C87 O87S 1.345(8) . ?
C51 C56 1.362(9) . ?
C51 C52 1.403(9) . ?
C52 C53 1.376(9) . ?
C53 O53 1.358(7) . ?
C53 C54 1.396(9) . ?
C54 C55 1.369(9) . ?
C54 O54 1.399(7) . ?
C55 O55 1.373(8) . ?
C55 C56 1.396(9) . ?
O53 C57 1.433(9) . ?
O54 C58 1.431(8) . ?
O55 C59 1.419(8) . ?
C101 C102 1.373(9) . ?
C101 C106 1.398(9) . ?
C102 C103 1.370(10) . ?
C103 O103 1.379(9) . ?
C103 C104 1.385(10) . ?
C104 O104 1.368(8) . ?
C104 C105 1.405(10) . ?
C105 O105 1.358(9) . ?
C105 C106 1.385(9) . ?
O103 C107 1.414(10) . ?
O104 C108 1.444(10) . ?
O105 C109 1.434(10) . ?
C151 C156 1.366(9) . ?
C151 C152 1.388(9) . ?
C152 C153 1.378(9) . ?
C153 O153 1.360(8) . ?
C153 C154 1.415(9) . ?
C154 O154 1.376(7) . ?
C154 C155 1.389(9) . ?
C155 O155 1.380(8) . ?
C155 C156 1.401(9) . ?
O153 C157 1.452(8) . ?
O154 C158 1.433(8) . ?
O155 C159 1.421(9) . ?
C201 C202 1.366(9) . ?
C201 C206 1.426(9) . ?
C202 C203 1.407(9) . ?
C203 C204 1.368(10) . ?
C203 O203 1.377(8) . ?
C204 O204 1.382(8) . ?
C204 C205 1.415(9) . ?
C205 O205 1.360(8) . ?
C205 C206 1.374(9) . ?
O203 C207 1.430(9) . ?
O204 C208 1.410(8) . ?
O205 C209 1.454(9) . ?
O1M C1M 1.427(11) . ?

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
C20 C1 C21 132.7(6) . . ?
C20 C1 N2 119.0(6) . . ?
C21 C1 N2 107.9(5) . . ?
C3 N2 C1 107.5(5) . . ?
N2 C3 C4 111.7(6) . . ?
C5 C4 C21 132.7(6) . . ?
C5 C4 C3 121.3(6) . . ?
C21 C4 C3 104.9(5) . . ?
C6 C5 C4 124.8(5) . . ?
C6 C5 C51 114.7(6) . . ?
C4 C5 C51 120.1(6) . . ?
N22 C6 C5 126.8(6) . . ?
N22 C6 C7 105.8(5) . . ?
C5 C6 C7 127.4(5) . . ?
C8 C7 C6 108.8(5) . . ?
C7 C8 C9 108.6(6) . . ?
N22 C9 C10 123.6(6) . . ?
N22 C9 C8 106.5(5) . . ?
C10 C9 C8 129.9(6) . . ?
C9 C10 C11 127.3(6) . . ?
C9 C10 C201 115.0(5) . . ?
C11 C10 C201 117.6(5) . . ?
N23 C11 C10 125.9(5) . . ?
N23 C11 C12 109.5(5) . . ?
C10 C11 C12 124.6(5) . . ?
C13 C12 C11 107.7(6) . . ?
C12 C13 C14 107.6(6) . . ?
C15 C14 N23 126.1(5) . . ?
C15 C14 C13 123.5(5) . . ?
N23 C14 C13 110.4(5) . . ?
C14 C15 C16 127.9(5) . . ?
C14 C15 C151 117.6(5) . . ?
C16 C15 C151 114.5(5) . . ?
N24 C16 C15 125.4(6) . . ?
N24 C16 C17 105.7(5) . . ?
C15 C16 C17 128.9(5) . . ?
C18 C17 C16 109.5(5) . . ?
C17 C18 C19 107.5(6) . . ?
N24 C19 C20 126.1(6) . . ?
N24 C19 C18 105.4(5) . . ?
C20 C19 C18 128.4(6) . . ?
C19 C20 C1 123.0(6) . . ?
C19 C20 C101 119.4(6) . . ?
C1 C20 C101 117.6(6) . . ?
N71 C21 C1 120.5(5) . . ?
N71 C21 C4 131.7(5) . . ?
C1 C21 C4 107.3(5) . . ?
C6 N22 C9 110.4(5) . . ?
C11 N23 C14 104.9(5) . . ?
C16 N24 C19 111.8(5) . . ?
N72 N71 C21 116.6(5) . . ?
N71 N72 C81 113.3(5) . . ?
C82 C81 C86 120.1(6) . . ?
C82 C81 N72 123.3(6) . . ?
C86 C81 N72 116.3(6) . . ?
C81 C82 C83 120.9(7) . . ?
C82 C83 C84 119.3(6) . . ?
C85 C84 C83 119.1(7) . . ?
C86 C85 C84 121.6(7) . . ?
C85 C86 C81 118.9(7) . . ?
C85 C86 C87 116.1(6) . . ?
C81 C86 C87 125.0(6) . . ?
O87D C87 O87S 120.1(6) . . ?
O87D C87 C86 122.9(6) . . ?
O87S C87 C86 117.0(6) . . ?
C56 C51 C52 121.3(6) . . ?
C56 C51 C5 120.1(6) . . ?
C52 C51 C5 118.6(6) . . ?
C53 C52 C51 119.3(6) . . ?
O53 C53 C52 123.9(6) . . ?
O53 C53 C54 117.0(5) . . ?
C52 C53 C54 119.1(6) . . ?
C55 C54 C53 121.1(6) . . ?
C55 C54 O54 120.6(6) . . ?
C53 C54 O54 118.3(5) . . ?
C54 C55 O55 116.7(5) . . ?
C54 C55 C56 119.8(6) . . ?
O55 C55 C56 123.6(6) . . ?
C51 C56 C55 119.2(6) . . ?
C53 O53 C57 118.4(5) . . ?
C54 O54 C58 112.8(5) . . ?
C55 O55 C59 118.1(5) . . ?
C102 C101 C106 120.2(6) . . ?
C102 C101 C20 119.0(6) . . ?
C106 C101 C20 120.7(6) . . ?
C103 C102 C101 119.9(7) . . ?
C102 C103 O103 125.2(7) . . ?
C102 C103 C104 121.6(7) . . ?
O103 C103 C104 113.2(7) . . ?
O104 C104 C103 121.3(7) . . ?
O104 C104 C105 120.2(7) . . ?
C103 C104 C105 118.5(7) . . ?
O105 C105 C106 124.3(7) . . ?
O105 C105 C104 115.6(6) . . ?
C106 C105 C104 120.1(6) . . ?
C105 C106 C101 119.6(7) . . ?
C103 O103 C107 116.0(6) . . ?
C104 O104 C108 111.6(6) . . ?
C105 O105 C109 117.1(6) . . ?
C156 C151 C152 121.7(5) . . ?
C156 C151 C15 120.3(6) . . ?
C152 C151 C15 118.0(5) . . ?
C153 C152 C151 120.0(6) . . ?
O153 C153 C152 125.5(6) . . ?
O153 C153 C154 114.9(5) . . ?
C152 C153 C154 119.6(6) . . ?
O154 C154 C155 120.2(6) . . ?
O154 C154 C153 120.5(6) . . ?
C155 C154 C153 119.2(6) . . ?
O155 C155 C154 114.9(6) . . ?
O155 C155 C156 124.5(6) . . ?
C154 C155 C156 120.6(6) . . ?
C151 C156 C155 119.0(6) . . ?
C153 O153 C157 117.3(5) . . ?
C154 O154 C158 113.6(5) . . ?
C155 O155 C159 116.3(5) . . ?
C202 C201 C206 120.4(6) . . ?
C202 C201 C10 120.5(6) . . ?
C206 C201 C10 119.1(5) . . ?
C201 C202 C203 119.1(6) . . ?
C204 C203 O203 115.2(6) . . ?
C204 C203 C202 121.5(6) . . ?
O203 C203 C202 123.3(6) . . ?
C203 C204 O204 121.5(6) . . ?
C203 C204 C205 119.4(6) . . ?
O204 C204 C205 119.0(6) . . ?
O205 C205 C206 123.1(6) . . ?
O205 C205 C204 116.8(6) . . ?
C206 C205 C204 120.0(6) . . ?
C205 C206 C201 119.6(6) . . ?
C203 O203 C207 117.0(5) . . ?
C204 O204 C208 113.2(5) . . ?
C205 O205 C209 117.4(6) . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.059




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/ methanole'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1886825'
_audit_update_record             
;
2018-12-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H56 N6 O6, 2(C7 H8)'
_chemical_formula_sum            'C79 H72 N6 O6'
_chemical_formula_weight         1201.42

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.740(2)
_cell_length_b                   12.9479(8)
_cell_length_c                   14.8229(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.325(6)
_cell_angle_gamma                90
_cell_volume                     6370.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3868
_cell_measurement_theta_min      2.6601
_cell_measurement_theta_max      78.2135

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.701
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.629
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1956
_diffrn_reflns_number            41715
_diffrn_reflns_av_unetI/netI     0.1405
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.662
_diffrn_reflns_theta_max         62.500
_diffrn_reflns_theta_full        62.500
_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             10157
_reflns_number_gt                4894
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²] 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         10157
_refine_ls_number_parameters     915
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1707
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.865
_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
C1 C 0.28184(12) 0.0522(3) -0.0028(2) 0.0279(9) Uani 1 1 d . . . . .
N2 N 0.32384(11) 0.0723(3) 0.0046(2) 0.0376(9) Uani 1 1 d . . . . .
C3 C 0.34262(12) 0.0461(3) 0.0884(2) 0.0281(9) Uani 1 1 d . . . . .
C4 C 0.31361(12) 0.0060(3) 0.1422(3) 0.0282(9) Uani 1 1 d . . . . .
C5 C 0.32360(13) -0.0154(3) 0.2373(3) 0.0307(9) Uani 1 1 d . . . . .
C6 C 0.29602(12) -0.0170(3) 0.2987(3) 0.0283(9) Uani 1 1 d . . . . .
C7 C 0.30406(13) -0.0431(3) 0.3929(3) 0.0343(10) Uani 1 1 d . . . . .
H7 H 0.329266 -0.065407 0.426440 0.041 Uiso 1 1 calc R U . . .
C8 C 0.26925(13) -0.0308(3) 0.4276(3) 0.0322(9) Uani 1 1 d . . . . .
H8 H 0.265966 -0.044808 0.488728 0.039 Uiso 1 1 calc R U . . .
C9 C 0.23884(12) 0.0068(3) 0.3553(2) 0.0292(9) Uani 1 1 d . . . . .
C10 C 0.19847(12) 0.0325(3) 0.3578(3) 0.0279(9) Uani 1 1 d . . . . .
C11 C 0.17059(12) 0.0737(3) 0.2847(2) 0.0284(9) Uani 1 1 d . . . . .
C12 C 0.12983(12) 0.1035(3) 0.2939(2) 0.0307(9) Uani 1 1 d . . . . .
H12 H 0.117976 0.096226 0.347090 0.037 Uiso 1 1 calc R U . . .
C13 C 0.11218(12) 0.1434(3) 0.2126(2) 0.0294(9) Uani 1 1 d . . . . .
H13 H 0.085671 0.170614 0.197631 0.035 Uiso 1 1 calc R U . . .
C14 C 0.14129(12) 0.1366(3) 0.1532(2) 0.0275(9) Uani 1 1 d . . . . .
C15 C 0.13263(12) 0.1692(3) 0.0602(2) 0.0274(9) Uani 1 1 d . . . . .
C16 C 0.15889(12) 0.1612(3) -0.0029(2) 0.0264(9) Uani 1 1 d . . . . .
C17 C 0.14973(12) 0.1830(3) -0.0980(3) 0.0298(9) Uani 1 1 d . . . . .
H17 H 0.124526 0.206991 -0.130271 0.036 Uiso 1 1 calc R U . . .
C18 C 0.18314(12) 0.1638(3) -0.1360(2) 0.0306(9) Uani 1 1 d . . . . .
H18 H 0.185240 0.172952 -0.198533 0.037 Uiso 1 1 calc R U . . .
C19 C 0.21440(12) 0.1274(3) -0.0645(2) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.25361(12) 0.0983(3) -0.0736(3) 0.0280(9) Uani 1 1 d . . . . .
C21 C 0.27636(12) 0.0018(3) 0.0801(3) 0.0276(9) Uani 1 1 d . . . . .
N22 N 0.25630(10) 0.0123(2) 0.2785(2) 0.0290(8) Uani 1 1 d . . . . .
H22 H 0.243773 0.031973 0.223995 0.035 Uiso 1 1 calc R U . . .
N23 N 0.17715(10) 0.0952(2) 0.1973(2) 0.0275(7) Uani 1 1 d . . . . .
N24 N 0.19793(10) 0.1295(2) 0.01477(19) 0.0282(7) Uani 1 1 d . . . . .
H24 H 0.211075 0.112529 0.069510 0.034 Uiso 1 1 calc R U . . .
N25 N 0.24179(9) -0.0422(2) 0.1000(2) 0.0271(7) Uani 1 1 d . . . . .
C26 C 0.21537(13) -0.0962(3) 0.0420(3) 0.0306(9) Uani 1 1 d . . . . .
C27 C 0.22067(13) -0.1357(3) -0.0452(3) 0.0312(9) Uani 1 1 d . . . . .
H27 H 0.245677 -0.125550 -0.064893 0.037 Uiso 1 1 calc R U . . .
C28 C 0.19121(13) -0.1864(3) -0.0995(3) 0.0324(9) Uani 1 1 d . . . . .
C29 C 0.14952(13) -0.1939(3) -0.0767(3) 0.0354(10) Uani 1 1 d . . . . .
C30 C 0.14640(13) -0.1590(3) 0.0170(3) 0.0334(10) Uani 1 1 d . . . . .
C31 C 0.17738(12) -0.1158(3) 0.0727(3) 0.0304(9) Uani 1 1 d . . . . .
H31 H 0.174653 -0.097539 0.133408 0.036 Uiso 1 1 calc R U . . .
O1 O 0.19225(9) -0.2343(2) -0.17952(18) 0.0386(7) Uani 1 1 d . . . . .
C32 C 0.23004(15) -0.2314(4) -0.2122(3) 0.0477(12) Uani 1 1 d . . . . .
H32B H 0.227271 -0.268466 -0.270589 0.072 Uiso 1 1 calc R U . . .
H32C H 0.237499 -0.159422 -0.221042 0.072 Uiso 1 1 calc R U . . .
H32D H 0.251027 -0.264258 -0.167022 0.072 Uiso 1 1 calc R U . . .
O2 O 0.12135(9) -0.2282(2) -0.13080(19) 0.0389(7) Uani 1 1 d . . . . .
O3 O 0.10888(9) -0.1747(2) 0.0359(2) 0.0390(7) Uani 1 1 d . . . . .
C33 C 0.10347(14) -0.1441(4) 0.1265(3) 0.0455(11) Uani 1 1 d . . . . .
H33F H 0.075673 -0.158279 0.133681 0.068 Uiso 1 1 calc R U . . .
H33G H 0.122059 -0.183168 0.172445 0.068 Uiso 1 1 calc R U . . .
H33H H 0.108992 -0.070092 0.134806 0.068 Uiso 1 1 calc R U . . .
N34 N 0.38062(17) 0.0651(5) 0.1134(3) 0.0405(15) Uani 0.663(4) 1 d . . P A -3
H34A H 0.389981 0.048242 0.170751 0.049 Uiso 0.663(4) 1 calc R U P A -3
C35 C 0.41034(12) 0.1074(4) 0.0677(3) 0.0378(16) Uani 0.663(4) 1 d G U P A -3
C36 C 0.44829(14) 0.1206(4) 0.1211(2) 0.0433(16) Uani 0.663(4) 1 d G U P A -3
H36 H 0.452789 0.102850 0.184316 0.052 Uiso 0.663(4) 1 calc R U P A -3
C37 C 0.47965(11) 0.1598(5) 0.0820(3) 0.0385(17) Uani 0.663(4) 1 d G U P A -3
C38 C 0.47306(11) 0.1857(4) -0.0104(3) 0.0392(15) Uani 0.663(4) 1 d G U P A -3
C39 C 0.43511(13) 0.1725(4) -0.0638(2) 0.0378(13) Uani 0.663(4) 1 d G U P A -3
C40 C 0.40375(10) 0.1333(5) -0.0248(3) 0.0360(15) Uani 0.663(4) 1 d G U P A -3
H40 H 0.377814 0.124269 -0.061272 0.043 Uiso 0.663(4) 1 calc R U P A -3
O4 O 0.51803(16) 0.1716(4) 0.1283(3) 0.0547(14) Uani 0.663(4) 1 d . U P A -3
C41 C 0.5272(2) 0.1333(7) 0.2207(5) 0.0597(18) Uani 0.663(4) 1 d . U P A -3
H41F H 0.555656 0.146592 0.245936 0.089 Uiso 0.663(4) 1 calc R U P A -3
H41G H 0.510252 0.168489 0.258270 0.089 Uiso 0.663(4) 1 calc R U P A -3
H41H H 0.522080 0.058857 0.220859 0.089 Uiso 0.663(4) 1 calc R U P A -3
O5 O 0.5049(4) 0.2228(12) -0.0486(7) 0.059(3) Uani 0.663(4) 1 d . U P A -3
C42 C 0.5250(4) 0.1466(9) -0.0877(7) 0.063(3) Uani 0.663(4) 1 d . U P A -3
H42A H 0.547024 0.177570 -0.113301 0.095 Uiso 0.663(4) 1 calc R U P A -3
H42B H 0.535942 0.095757 -0.040795 0.095 Uiso 0.663(4) 1 calc R U P A -3
H42C H 0.506191 0.112303 -0.136649 0.095 Uiso 0.663(4) 1 calc R U P A -3
O6 O 0.43181(18) 0.1970(7) -0.1535(4) 0.0506(19) Uani 0.663(4) 1 d . . P A -3
C44 C 0.3947(2) 0.1758(6) -0.2116(4) 0.052(2) Uani 0.663(4) 1 d . . P A -3
H44A H 0.396242 0.197002 -0.274354 0.078 Uiso 0.663(4) 1 calc R U P A -3
H44B H 0.389082 0.101659 -0.210469 0.078 Uiso 0.663(4) 1 calc R U P A -3
H44C H 0.373145 0.214214 -0.190208 0.078 Uiso 0.663(4) 1 calc R U P A -3
O45 O 0.4498(3) 0.1887(8) -0.2193(6) 0.046(3) Uani 0.337(4) 1 d . . P A 4
O37 O 0.4862(4) 0.1644(16) 0.0989(9) 0.067(4) Uani 0.337(4) 1 d . U P A 4
N1A N 0.3461(3) 0.1166(8) -0.0481(6) 0.035(3) Uani 0.337(4) 1 d . . P A 4
H1AA H 0.331211 0.140963 -0.098524 0.041 Uiso 0.337(4) 1 calc R U P A 4
C1D C 0.38656(19) 0.1356(8) -0.0462(5) 0.024(2) Uani 0.337(4) 1 d G U P A 4
C2D C 0.3967(2) 0.1552(8) -0.1314(5) 0.033(2) Uani 0.337(4) 1 d G U P A 4
H2DA H 0.376467 0.153417 -0.185049 0.040 Uiso 0.337(4) 1 calc R U P A 4
C3D C 0.4363(3) 0.1773(11) -0.1382(6) 0.045(5) Uani 0.337(4) 1 d G U P A 4
C4D C 0.4659(2) 0.1798(10) -0.0598(7) 0.046(2) Uani 0.337(4) 1 d G U P A 4
C5D C 0.4558(2) 0.1602(8) 0.0255(6) 0.043(3) Uani 0.337(4) 1 d G U P A 4
C6D C 0.4161(2) 0.1381(9) 0.0323(4) 0.041(3) Uani 0.337(4) 1 d G U P A 4
H6DA H 0.409203 0.124771 0.090535 0.049 Uiso 0.337(4) 1 calc R U P A 4
C2E C 0.4775(5) 0.1433(16) 0.1874(11) 0.073(4) Uani 0.337(4) 1 d . U P A 4
H2EA H 0.502204 0.149266 0.233237 0.110 Uiso 0.337(4) 1 calc R U P A 4
H2EB H 0.457512 0.192976 0.201506 0.110 Uiso 0.337(4) 1 calc R U P A 4
H2EC H 0.466685 0.073137 0.188623 0.110 Uiso 0.337(4) 1 calc R U P A 4
C3E C 0.4212(4) 0.1768(12) -0.3001(9) 0.047(4) Uani 0.337(4) 1 d . . P A 4
H3EA H 0.434289 0.186669 -0.353347 0.070 Uiso 0.337(4) 1 calc R U P A 4
H3EB H 0.409599 0.107266 -0.301870 0.070 Uiso 0.337(4) 1 calc R U P A 4
H3EC H 0.399764 0.228155 -0.301362 0.070 Uiso 0.337(4) 1 calc R U P A 4
O38 O 0.5041(8) 0.207(2) -0.0647(16) 0.046(2) Uani 0.337(4) 1 d . U P A 4
C4E C 0.5296(6) 0.1071(15) -0.0661(15) 0.048(3) Uani 0.337(4) 1 d . U P A 4
H42E H 0.557456 0.125847 -0.069620 0.072 Uiso 0.337(4) 1 calc R U P A 4
H42F H 0.529253 0.067378 -0.009998 0.072 Uiso 0.337(4) 1 calc R U P A 4
H42G H 0.518265 0.065275 -0.119587 0.072 Uiso 0.337(4) 1 calc R U P A 4
C51 C 0.36675(12) -0.0260(3) 0.2798(2) 0.0318(9) Uani 1 1 d . . . . .
C52 C 0.38640(13) 0.0451(4) 0.3438(3) 0.0368(10) Uani 1 1 d . . . . .
H52 H 0.371317 0.098961 0.365021 0.044 Uiso 1 1 calc R U . . .
C53 C 0.42739(14) 0.0383(4) 0.3766(3) 0.0428(11) Uani 1 1 d . . . . .
H53 H 0.439987 0.088869 0.418629 0.051 Uiso 1 1 calc R U . . .
C54 C 0.45058(14) -0.0408(4) 0.3493(3) 0.0459(12) Uani 1 1 d . . . . .
C55 C 0.43078(14) -0.1133(4) 0.2879(3) 0.0510(13) Uani 1 1 d . . . . .
H55 H 0.445688 -0.169191 0.269231 0.061 Uiso 1 1 calc R U . . .
C56 C 0.39028(14) -0.1062(4) 0.2536(3) 0.0444(12) Uani 1 1 d . . . . .
H56 H 0.377904 -0.156742 0.211240 0.053 Uiso 1 1 calc R U . . .
C57 C 0.49507(15) -0.0483(5) 0.3852(3) 0.0641(16) Uani 1 1 d . . . . .
H57A H 0.503484 0.009236 0.427248 0.096 Uiso 1 1 calc R U . . .
H57B H 0.501018 -0.113824 0.417831 0.096 Uiso 1 1 calc R U . . .
H57C H 0.509724 -0.045058 0.333816 0.096 Uiso 1 1 calc R U . . .
C101 C 0.18485(12) 0.0158(3) 0.4474(3) 0.0299(9) Uani 1 1 d . . . . .
C102 C 0.20150(13) 0.0699(3) 0.5266(3) 0.0356(10) Uani 1 1 d . . . . .
H102 H 0.221983 0.119731 0.524509 0.043 Uiso 1 1 calc R U . . .
C103 C 0.18814(14) 0.0509(3) 0.6087(3) 0.0379(10) Uani 1 1 d . . . . .
H103 H 0.200078 0.087187 0.662413 0.045 Uiso 1 1 calc R U . . .
C104 C 0.15774(13) -0.0199(3) 0.6135(3) 0.0343(10) Uani 1 1 d . . . . .
C105 C 0.14147(13) -0.0732(3) 0.5342(3) 0.0346(10) Uani 1 1 d . . . . .
H105 H 0.120923 -0.122859 0.536420 0.042 Uiso 1 1 calc R U . . .
C106 C 0.15448(12) -0.0558(3) 0.4521(3) 0.0313(9) Uani 1 1 d . . . . .
H106 H 0.142627 -0.092793 0.398663 0.038 Uiso 1 1 calc R U . . .
C107 C 0.14205(16) -0.0368(4) 0.7011(3) 0.0482(12) Uani 1 1 d . . . . .
H10B H 0.120804 -0.089311 0.691295 0.072 Uiso 1 1 calc R U . . .
H10C H 0.164080 -0.060134 0.749138 0.072 Uiso 1 1 calc R U . . .
H10D H 0.131048 0.028121 0.720126 0.072 Uiso 1 1 calc R U . . .
C151 C 0.09237(12) 0.2149(3) 0.0251(2) 0.0279(9) Uani 1 1 d . . . . .
C152 C 0.05707(12) 0.1573(3) 0.0089(2) 0.0322(9) Uani 1 1 d . . . . .
H152 H 0.058313 0.085559 0.022619 0.039 Uiso 1 1 calc R U . . .
C153 C 0.02054(13) 0.2007(3) -0.0263(3) 0.0370(10) Uani 1 1 d . . . . .
H153 H -0.002886 0.158578 -0.036609 0.044 Uiso 1 1 calc R U . . .
C154 C 0.01714(13) 0.3070(4) -0.0473(3) 0.0353(10) Uani 1 1 d . . . . .
C155 C 0.05210(13) 0.3638(3) -0.0306(2) 0.0323(9) Uani 1 1 d . . . . .
H155 H 0.050772 0.435725 -0.043336 0.039 Uiso 1 1 calc R U . . .
C156 C 0.08906(13) 0.3203(3) 0.0040(2) 0.0311(9) Uani 1 1 d . . . . .
H156 H 0.112502 0.362432 0.013585 0.037 Uiso 1 1 calc R U . . .
C157 C -0.02305(14) 0.3543(4) -0.0851(3) 0.0476(12) Uani 1 1 d . . . . .
H15B H -0.043904 0.300729 -0.091851 0.071 Uiso 1 1 calc R U . . .
H15C H -0.029283 0.407807 -0.043042 0.071 Uiso 1 1 calc R U . . .
H15D H -0.022205 0.385155 -0.145099 0.071 Uiso 1 1 calc R U . . .
C201 C 0.26712(12) 0.1204(3) -0.1616(2) 0.0287(9) Uani 1 1 d . . . . .
C202 C 0.28371(13) 0.0436(3) -0.2074(3) 0.0360(10) Uani 1 1 d . . . . .
H202 H 0.286297 -0.023888 -0.181985 0.043 Uiso 1 1 calc R U . . .
C203 C 0.29685(13) 0.0621(3) -0.2902(3) 0.0365(10) Uani 1 1 d . . . . .
H203 H 0.307398 0.006767 -0.320667 0.044 Uiso 1 1 calc R U . . .
C204 C 0.29468(12) 0.1600(3) -0.3283(3) 0.0331(10) Uani 1 1 d . . . . .
C205 C 0.27841(13) 0.2378(3) -0.2820(3) 0.0338(10) Uani 1 1 d . . . . .
H205 H 0.276852 0.305789 -0.306503 0.041 Uiso 1 1 calc R U . . .
C206 C 0.26438(12) 0.2198(3) -0.2012(3) 0.0322(9) Uani 1 1 d . . . . .
H206 H 0.252814 0.274714 -0.172307 0.039 Uiso 1 1 calc R U . . .
C207 C 0.31033(13) 0.1812(4) -0.4155(3) 0.0393(10) Uani 1 1 d . . . . .
H20C H 0.306252 0.254234 -0.431840 0.059 Uiso 1 1 calc R U . . .
H20D H 0.339138 0.164928 -0.406290 0.059 Uiso 1 1 calc R U . . .
H20E H 0.295770 0.138202 -0.464966 0.059 Uiso 1 1 calc R U . . .
C1S C 0.36632(18) 0.6298(5) 0.1177(4) 0.0688(16) Uani 1 1 d . . . . .
H1S H 0.365844 0.582523 0.166506 0.083 Uiso 1 1 calc R U . . .
C2S C 0.33554(19) 0.7012(5) 0.0958(4) 0.0740(19) Uani 1 1 d . . . . .
H2S H 0.313804 0.702619 0.128614 0.089 Uiso 1 1 calc R U . . .
C3S C 0.33702(16) 0.7709(5) 0.0247(4) 0.0635(16) Uani 1 1 d . . . . .
H3S H 0.316102 0.820439 0.009488 0.076 Uiso 1 1 calc R U . . .
C4S C 0.36877(16) 0.7695(4) -0.0249(3) 0.0536(13) Uani 1 1 d . . . . .
C5S C 0.39788(15) 0.6960(4) -0.0006(3) 0.0505(12) Uani 1 1 d . . . . .
H5S H 0.419486 0.692541 -0.033727 0.061 Uiso 1 1 calc R U . . .
C6S C 0.39720(18) 0.6265(5) 0.0702(4) 0.0641(15) Uani 1 1 d . . . . .
H6S H 0.418130 0.577059 0.085379 0.077 Uiso 1 1 calc R U . . .
C7S C 0.3707(2) 0.8436(5) -0.1012(4) 0.089(2) Uani 1 1 d . . . . .
H7D H 0.347365 0.889980 -0.108332 0.134 Uiso 1 1 calc R U . . .
H7E H 0.395518 0.884247 -0.086902 0.134 Uiso 1 1 calc R U . . .
H7F H 0.370404 0.805284 -0.158269 0.134 Uiso 1 1 calc R U . . .
C1U C -0.02938(14) 0.3393(4) 0.1761(3) 0.0429(11) Uani 1 1 d . . . . .
H1U H -0.047852 0.294759 0.138816 0.051 Uiso 1 1 calc R U . . .
C2U C 0.01199(14) 0.3199(4) 0.1905(3) 0.0423(11) Uani 1 1 d . . . . .
H2U H 0.021732 0.261375 0.162662 0.051 Uiso 1 1 calc R U . . .
C3U C 0.03886(14) 0.3840(4) 0.2443(3) 0.0409(11) Uani 1 1 d . . . . .
H3U H 0.066892 0.369779 0.252314 0.049 Uiso 1 1 calc R U . . .
C4U C 0.02539(14) 0.4701(3) 0.2875(3) 0.0388(11) Uani 1 1 d . . . . .
C5U C -0.01539(15) 0.4883(4) 0.2724(3) 0.0461(12) Uani 1 1 d . . . . .
H5U H -0.025241 0.546400 0.300734 0.055 Uiso 1 1 calc R U . . .
C6U C -0.04265(15) 0.4246(4) 0.2173(3) 0.0496(12) Uani 1 1 d . . . . .
H6U H -0.070616 0.440028 0.207911 0.060 Uiso 1 1 calc R U . . .
C7U C 0.05499(15) 0.5421(4) 0.3436(3) 0.0505(13) Uani 1 1 d . . . . .
H7A H 0.082385 0.515659 0.346216 0.076 Uiso 1 1 calc R U . . .
H7B H 0.052747 0.610744 0.315342 0.076 Uiso 1 1 calc R U . . .
H7C H 0.049111 0.546788 0.405885 0.076 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
C1 C20 1.416(5) . ?
C1 N2 1.425(5) . ?
C1 C21 1.433(6) . ?
N2 N1A 1.308(10) . ?
N2 C3 1.333(5) . ?
C3 N34 1.293(6) . ?
C3 C4 1.464(6) . ?
C4 C5 1.417(5) . ?
C4 C21 1.419(6) . ?
C5 C6 1.414(6) . ?
C5 C51 1.485(6) . ?
C6 N22 1.373(5) . ?
C6 C7 1.414(5) . ?
C7 C8 1.373(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(5) . ?
C8 H8 0.9500 . ?
C9 N22 1.374(5) . ?
C9 C10 1.409(6) . ?
C10 C11 1.406(5) . ?
C10 C101 1.496(5) . ?
C11 N23 1.382(5) . ?
C11 C12 1.458(6) . ?
C12 C13 1.347(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(6) . ?
C13 H13 0.9500 . ?
C14 N23 1.377(5) . ?
C14 C15 1.421(5) . ?
C15 C16 1.403(6) . ?
C15 C151 1.488(6) . ?
C16 N24 1.359(5) . ?
C16 C17 1.417(5) . ?
C17 C18 1.370(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.434(5) . ?
C18 H18 0.9500 . ?
C19 N24 1.387(5) . ?
C19 C20 1.405(6) . ?
C20 C201 1.484(5) . ?
C21 N25 1.376(5) . ?
N22 H22 0.8800 . ?
N24 H24 0.8800 . ?
N25 C26 1.322(5) . ?
C26 C27 1.430(6) . ?
C26 C31 1.458(6) . ?
C27 C28 1.334(6) . ?
C27 H27 0.9500 . ?
C28 O1 1.345(5) . ?
C28 C29 1.507(6) . ?
C29 O2 1.213(5) . ?
C29 C30 1.482(6) . ?
C30 C31 1.334(6) . ?
C30 O3 1.360(5) . ?
C31 H31 0.9500 . ?
O1 C32 1.443(5) . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
O3 C33 1.442(5) . ?
C33 H33F 0.9800 . ?
C33 H33G 0.9800 . ?
C33 H33H 0.9800 . ?
N34 C35 1.416(6) . ?
N34 H34A 0.8800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 O4 1.361(6) . ?
C37 C38 1.3900 . ?
C38 O5 1.386(14) . ?
C38 C39 1.3900 . ?
C39 O6 1.352(6) . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
O4 C41 1.437(8) . ?
C41 H41F 0.9800 . ?
C41 H41G 0.9800 . ?
C41 H41H 0.9800 . ?
O5 C42 1.382(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O6 C44 1.412(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O45 C3D 1.365(11) . ?
O45 C3E 1.405(15) . ?
O37 C5D 1.356(13) . ?
O37 C2E 1.42(2) . ?
N1A C1D 1.383(12) . ?
N1A H1AA 0.8800 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.3900 . ?
C4D O38 1.35(3) . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C6D H6DA 0.9500 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
O38 C4E 1.55(3) . ?
C4E H42E 0.9800 . ?
C4E H42F 0.9800 . ?
C4E H42G 0.9800 . ?
C51 C52 1.401(6) . ?
C51 C56 1.403(6) . ?
C52 C53 1.384(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(7) . ?
C54 C57 1.503(7) . ?
C55 C56 1.373(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C101 C106 1.393(6) . ?
C101 C102 1.395(5) . ?
C102 C103 1.393(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.387(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.388(6) . ?
C104 C107 1.505(6) . ?
C105 C106 1.385(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C151 C152 1.390(6) . ?
C151 C156 1.400(6) . ?
C152 C153 1.370(6) . ?
C152 H152 0.9500 . ?
C153 C154 1.411(6) . ?
C153 H153 0.9500 . ?
C154 C155 1.374(6) . ?
C154 C157 1.502(6) . ?
C155 C156 1.380(6) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 H15B 0.9800 . ?
C157 H15C 0.9800 . ?
C157 H15D 0.9800 . ?
C201 C202 1.378(6) . ?
C201 C206 1.411(5) . ?
C202 C203 1.398(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.384(6) . ?
C203 H203 0.9500 . ?
C204 C205 1.387(6) . ?
C204 C207 1.507(6) . ?
C205 C206 1.383(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H20C 0.9800 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C1S C6S 1.359(8) . ?
C1S C2S 1.385(9) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.397(9) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.403(8) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.368(7) . ?
C4S C7S 1.493(8) . ?
C5S C6S 1.386(7) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7D 0.9800 . ?
C7S H7E 0.9800 . ?
C7S H7F 0.9800 . ?
C1U C6U 1.376(7) . ?
C1U C2U 1.396(6) . ?
C1U H1U 0.9500 . ?
C2U C3U 1.373(6) . ?
C2U H2U 0.9500 . ?
C3U C4U 1.401(6) . ?
C3U H3U 0.9500 . ?
C4U C5U 1.374(6) . ?
C4U C7U 1.504(6) . ?
C5U C6U 1.387(7) . ?
C5U H5U 0.9500 . ?
C6U H6U 0.9500 . ?
C7U H7A 0.9800 . ?
C7U H7B 0.9800 . ?
C7U H7C 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
C20 C1 N2 120.5(4) . . ?
C20 C1 C21 130.9(4) . . ?
N2 C1 C21 107.2(3) . . ?
N1A N2 C3 116.1(6) . . ?
N1A N2 C1 134.6(6) . . ?
C3 N2 C1 109.0(3) . . ?
N34 C3 N2 120.0(4) . . ?
N34 C3 C4 129.6(4) . . ?
N2 C3 C4 110.2(3) . . ?
C5 C4 C21 131.5(4) . . ?
C5 C4 C3 123.3(4) . . ?
C21 C4 C3 105.1(3) . . ?
C6 C5 C4 125.2(4) . . ?
C6 C5 C51 115.7(3) . . ?
C4 C5 C51 118.7(4) . . ?
N22 C6 C7 106.8(3) . . ?
N22 C6 C5 125.8(3) . . ?
C7 C6 C5 127.4(4) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N22 C9 C10 124.7(3) . . ?
N22 C9 C8 106.4(4) . . ?
C10 C9 C8 128.9(4) . . ?
C11 C10 C9 125.8(4) . . ?
C11 C10 C101 118.0(4) . . ?
C9 C10 C101 116.2(3) . . ?
N23 C11 C10 127.0(4) . . ?
N23 C11 C12 110.3(3) . . ?
C10 C11 C12 122.7(4) . . ?
C13 C12 C11 106.9(3) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 106.5(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N23 C14 C15 125.9(4) . . ?
N23 C14 C13 111.9(3) . . ?
C15 C14 C13 122.2(4) . . ?
C16 C15 C14 125.5(4) . . ?
C16 C15 C151 116.2(3) . . ?
C14 C15 C151 118.3(3) . . ?
N24 C16 C15 126.8(3) . . ?
N24 C16 C17 106.4(3) . . ?
C15 C16 C17 126.7(4) . . ?
C18 C17 C16 108.9(4) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
C17 C18 C19 107.9(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
N24 C19 C20 127.8(3) . . ?
N24 C19 C18 105.4(3) . . ?
C20 C19 C18 126.7(4) . . ?
C19 C20 C1 124.2(4) . . ?
C19 C20 C201 118.3(3) . . ?
C1 C20 C201 117.4(4) . . ?
N25 C21 C4 124.3(4) . . ?
N25 C21 C1 128.1(4) . . ?
C4 C21 C1 107.7(3) . . ?
C6 N22 C9 110.6(3) . . ?
C6 N22 H22 124.7 . . ?
C9 N22 H22 124.7 . . ?
C14 N23 C11 104.4(3) . . ?
C16 N24 C19 111.3(3) . . ?
C16 N24 H24 124.3 . . ?
C19 N24 H24 124.3 . . ?
C26 N25 C21 125.3(3) . . ?
N25 C26 C27 126.7(4) . . ?
N25 C26 C31 114.6(3) . . ?
C27 C26 C31 118.7(4) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 O1 128.6(4) . . ?
C27 C28 C29 121.4(4) . . ?
O1 C28 C29 109.9(3) . . ?
O2 C29 C30 123.5(4) . . ?
O2 C29 C28 121.8(4) . . ?
C30 C29 C28 114.6(3) . . ?
C31 C30 O3 126.2(4) . . ?
C31 C30 C29 121.9(4) . . ?
O3 C30 C29 111.9(3) . . ?
C30 C31 C26 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C28 O1 C32 116.6(3) . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C32 H32D 109.5 . . ?
H32B C32 H32D 109.5 . . ?
H32C C32 H32D 109.5 . . ?
C30 O3 C33 115.4(3) . . ?
O3 C33 H33F 109.5 . . ?
O3 C33 H33G 109.5 . . ?
H33F C33 H33G 109.5 . . ?
O3 C33 H33H 109.5 . . ?
H33F C33 H33H 109.5 . . ?
H33G C33 H33H 109.5 . . ?
C3 N34 C35 133.4(4) . . ?
C3 N34 H34A 113.3 . . ?
C35 N34 H34A 113.3 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 N34 115.7(3) . . ?
C40 C35 N34 124.3(3) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
O4 C37 C36 123.9(4) . . ?
O4 C37 C38 116.1(4) . . ?
C36 C37 C38 120.0 . . ?
O5 C38 C37 119.2(6) . . ?
O5 C38 C39 120.8(6) . . ?
C37 C38 C39 120.0 . . ?
O6 C39 C40 124.1(4) . . ?
O6 C39 C38 115.9(4) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C37 O4 C41 117.7(5) . . ?
O4 C41 H41F 109.5 . . ?
O4 C41 H41G 109.5 . . ?
H41F C41 H41G 109.5 . . ?
O4 C41 H41H 109.5 . . ?
H41F C41 H41H 109.5 . . ?
H41G C41 H41H 109.5 . . ?
C42 O5 C38 113.5(11) . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 O6 C44 117.5(6) . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3D O45 C3E 117.0(10) . . ?
C5D O37 C2E 118.8(13) . . ?
N2 N1A C1D 137.3(9) . . ?
N2 N1A H1AA 111.3 . . ?
C1D N1A H1AA 111.3 . . ?
N1A C1D C2D 114.6(6) . . ?
N1A C1D C6D 125.4(6) . . ?
C2D C1D C6D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2DA 120.0 . . ?
C1D C2D H2DA 120.0 . . ?
O45 C3D C4D 115.6(8) . . ?
O45 C3D C2D 124.2(8) . . ?
C4D C3D C2D 120.0 . . ?
O38 C4D C3D 120.7(12) . . ?
O38 C4D C5D 119.2(12) . . ?
C3D C4D C5D 120.0 . . ?
O37 C5D C4D 116.7(9) . . ?
O37 C5D C6D 123.3(9) . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6DA 120.0 . . ?
C1D C6D H6DA 120.0 . . ?
O37 C2E H2EA 109.5 . . ?
O37 C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
O37 C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
O45 C3E H3EA 109.5 . . ?
O45 C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
O45 C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C4D O38 C4E 108.8(19) . . ?
O38 C4E H42E 109.5 . . ?
O38 C4E H42F 109.5 . . ?
H42E C4E H42F 109.5 . . ?
O38 C4E H42G 109.5 . . ?
H42E C4E H42G 109.5 . . ?
H42F C4E H42G 109.5 . . ?
C52 C51 C56 116.8(4) . . ?
C52 C51 C5 122.4(4) . . ?
C56 C51 C5 120.7(4) . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C54 121.5(4) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C55 C54 C53 117.2(4) . . ?
C55 C54 C57 121.3(5) . . ?
C53 C54 C57 121.5(5) . . ?
C56 C55 C54 121.7(5) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C51 121.5(4) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C106 C101 C102 118.8(4) . . ?
C106 C101 C10 119.1(3) . . ?
C102 C101 C10 122.2(4) . . ?
C103 C102 C101 120.1(4) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C104 C103 C102 121.3(4) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C103 C104 C105 118.0(4) . . ?
C103 C104 C107 121.2(4) . . ?
C105 C104 C107 120.8(4) . . ?
C106 C105 C104 121.5(4) . . ?
C106 C105 H105 119.2 . . ?
C104 C105 H105 119.2 . . ?
C105 C106 C101 120.3(4) . . ?
C105 C106 H106 119.9 . . ?
C101 C106 H106 119.9 . . ?
C104 C107 H10B 109.5 . . ?
C104 C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C104 C107 H10D 109.5 . . ?
H10B C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C152 C151 C156 117.0(4) . . ?
C152 C151 C15 123.2(4) . . ?
C156 C151 C15 119.8(4) . . ?
C153 C152 C151 122.0(4) . . ?
C153 C152 H152 119.0 . . ?
C151 C152 H152 119.0 . . ?
C152 C153 C154 121.1(4) . . ?
C152 C153 H153 119.5 . . ?
C154 C153 H153 119.5 . . ?
C155 C154 C153 116.7(4) . . ?
C155 C154 C157 122.5(4) . . ?
C153 C154 C157 120.8(4) . . ?
C154 C155 C156 122.6(4) . . ?
C154 C155 H155 118.7 . . ?
C156 C155 H155 118.7 . . ?
C155 C156 C151 120.7(4) . . ?
C155 C156 H156 119.6 . . ?
C151 C156 H156 119.6 . . ?
C154 C157 H15B 109.5 . . ?
C154 C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C154 C157 H15D 109.5 . . ?
H15B C157 H15D 109.5 . . ?
H15C C157 H15D 109.5 . . ?
C202 C201 C206 117.0(3) . . ?
C202 C201 C20 120.6(4) . . ?
C206 C201 C20 122.4(4) . . ?
C201 C202 C203 122.0(4) . . ?
C201 C202 H202 119.0 . . ?
C203 C202 H202 119.0 . . ?
C204 C203 C202 120.9(4) . . ?
C204 C203 H203 119.6 . . ?
C202 C203 H203 119.6 . . ?
C203 C204 C205 117.4(4) . . ?
C203 C204 C207 121.1(4) . . ?
C205 C204 C207 121.5(4) . . ?
C206 C205 C204 122.2(4) . . ?
C206 C205 H205 118.9 . . ?
C204 C205 H205 118.9 . . ?
C205 C206 C201 120.5(4) . . ?
C205 C206 H206 119.7 . . ?
C201 C206 H206 119.7 . . ?
C204 C207 H20C 109.5 . . ?
C204 C207 H20D 109.5 . . ?
H20C C207 H20D 109.5 . . ?
C204 C207 H20E 109.5 . . ?
H20C C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C6S C1S C2S 120.8(6) . . ?
C6S C1S H1S 119.6 . . ?
C2S C1S H1S 119.6 . . ?
C1S C2S C3S 118.8(6) . . ?
C1S C2S H2S 120.6 . . ?
C3S C2S H2S 120.6 . . ?
C2S C3S C4S 121.4(5) . . ?
C2S C3S H3S 119.3 . . ?
C4S C3S H3S 119.3 . . ?
C5S C4S C3S 116.8(5) . . ?
C5S C4S C7S 121.3(5) . . ?
C3S C4S C7S 121.9(5) . . ?
C4S C5S C6S 122.8(5) . . ?
C4S C5S H5S 118.6 . . ?
C6S C5S H5S 118.6 . . ?
C1S C6S C5S 119.4(6) . . ?
C1S C6S H6S 120.3 . . ?
C5S C6S H6S 120.3 . . ?
C4S C7S H7D 109.5 . . ?
C4S C7S H7E 109.5 . . ?
H7D C7S H7E 109.5 . . ?
C4S C7S H7F 109.5 . . ?
H7D C7S H7F 109.5 . . ?
H7E C7S H7F 109.5 . . ?
C6U C1U C2U 118.2(4) . . ?
C6U C1U H1U 120.9 . . ?
C2U C1U H1U 120.9 . . ?
C3U C2U C1U 121.2(4) . . ?
C3U C2U H2U 119.4 . . ?
C1U C2U H2U 119.4 . . ?
C2U C3U C4U 120.8(4) . . ?
C2U C3U H3U 119.6 . . ?
C4U C3U H3U 119.6 . . ?
C5U C4U C3U 117.4(4) . . ?
C5U C4U C7U 122.0(4) . . ?
C3U C4U C7U 120.6(4) . . ?
C4U C5U C6U 122.2(4) . . ?
C4U C5U H5U 118.9 . . ?
C6U C5U H5U 118.9 . . ?
C1U C6U C5U 120.3(5) . . ?
C1U C6U H6U 119.8 . . ?
C5U C6U H6U 119.8 . . ?
C4U C7U H7A 109.5 . . ?
C4U C7U H7B 109.5 . . ?
H7A C7U H7B 109.5 . . ?
C4U C7U H7C 109.5 . . ?
H7A C7U H7C 109.5 . . ?
H7B C7U H7C 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
C20 C1 N2 N1A -11.0(9) . . . . ?
C21 C1 N2 N1A -179.0(7) . . . . ?
C20 C1 N2 C3 162.4(4) . . . . ?
C21 C1 N2 C3 -5.6(4) . . . . ?
C1 N2 C3 N34 -174.6(4) . . . . ?
N1A N2 C3 C4 175.0(6) . . . . ?
C1 N2 C3 C4 0.2(4) . . . . ?
N34 C3 C4 C5 2.7(7) . . . . ?
N2 C3 C4 C5 -171.4(4) . . . . ?
N34 C3 C4 C21 179.4(5) . . . . ?
N2 C3 C4 C21 5.2(4) . . . . ?
C21 C4 C5 C6 -20.3(7) . . . . ?
C3 C4 C5 C6 155.4(4) . . . . ?
C21 C4 C5 C51 166.9(4) . . . . ?
C3 C4 C5 C51 -17.4(6) . . . . ?
C4 C5 C6 N22 -7.3(6) . . . . ?
C51 C5 C6 N22 165.7(4) . . . . ?
C4 C5 C6 C7 176.4(4) . . . . ?
C51 C5 C6 C7 -10.6(6) . . . . ?
N22 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C8 177.8(4) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C7 C8 C9 N22 2.0(5) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
N22 C9 C10 C11 -4.3(6) . . . . ?
C8 C9 C10 C11 176.9(4) . . . . ?
N22 C9 C10 C101 177.0(4) . . . . ?
C8 C9 C10 C101 -1.9(6) . . . . ?
C9 C10 C11 N23 1.0(6) . . . . ?
C101 C10 C11 N23 179.8(4) . . . . ?
C9 C10 C11 C12 -176.7(4) . . . . ?
C101 C10 C11 C12 2.0(6) . . . . ?
N23 C11 C12 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 177.6(4) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 N23 -1.4(4) . . . . ?
C12 C13 C14 C15 178.2(4) . . . . ?
N23 C14 C15 C16 2.3(6) . . . . ?
C13 C14 C15 C16 -177.2(4) . . . . ?
N23 C14 C15 C151 -178.4(3) . . . . ?
C13 C14 C15 C151 2.0(6) . . . . ?
C14 C15 C16 N24 -6.0(6) . . . . ?
C151 C15 C16 N24 174.7(4) . . . . ?
C14 C15 C16 C17 173.0(4) . . . . ?
C151 C15 C16 C17 -6.3(6) . . . . ?
N24 C16 C17 C18 0.3(4) . . . . ?
C15 C16 C17 C18 -178.9(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 N24 -1.6(4) . . . . ?
C17 C18 C19 C20 179.7(4) . . . . ?
N24 C19 C20 C1 8.8(6) . . . . ?
C18 C19 C20 C1 -172.8(4) . . . . ?
N24 C19 C20 C201 -168.8(4) . . . . ?
C18 C19 C20 C201 9.7(6) . . . . ?
N2 C1 C20 C19 -147.1(4) . . . . ?
C21 C1 C20 C19 17.7(7) . . . . ?
N2 C1 C20 C201 30.5(5) . . . . ?
C21 C1 C20 C201 -164.7(4) . . . . ?
C5 C4 C21 N25 -11.2(7) . . . . ?
C3 C4 C21 N25 172.6(3) . . . . ?
C5 C4 C21 C1 167.8(4) . . . . ?
C3 C4 C21 C1 -8.5(4) . . . . ?
C20 C1 C21 N25 21.4(7) . . . . ?
N2 C1 C21 N25 -172.3(3) . . . . ?
C20 C1 C21 C4 -157.5(4) . . . . ?
N2 C1 C21 C4 8.8(4) . . . . ?
C7 C6 N22 C9 0.4(4) . . . . ?
C5 C6 N22 C9 -176.5(4) . . . . ?
C10 C9 N22 C6 179.5(4) . . . . ?
C8 C9 N22 C6 -1.5(4) . . . . ?
C15 C14 N23 C11 -178.5(4) . . . . ?
C13 C14 N23 C11 1.0(4) . . . . ?
C10 C11 N23 C14 -178.3(4) . . . . ?
C12 C11 N23 C14 -0.4(4) . . . . ?
C15 C16 N24 C19 177.8(4) . . . . ?
C17 C16 N24 C19 -1.3(4) . . . . ?
C20 C19 N24 C16 -179.5(4) . . . . ?
C18 C19 N24 C16 1.8(4) . . . . ?
C4 C21 N25 C26 -142.1(4) . . . . ?
C1 C21 N25 C26 39.2(6) . . . . ?
C21 N25 C26 C27 12.5(6) . . . . ?
C21 N25 C26 C31 -167.6(3) . . . . ?
N25 C26 C27 C28 -177.7(4) . . . . ?
C31 C26 C27 C28 2.4(6) . . . . ?
C26 C27 C28 O1 -174.8(4) . . . . ?
C26 C27 C28 C29 7.2(6) . . . . ?
C27 C28 C29 O2 170.5(4) . . . . ?
O1 C28 C29 O2 -7.9(5) . . . . ?
C27 C28 C29 C30 -11.2(5) . . . . ?
O1 C28 C29 C30 170.4(3) . . . . ?
O2 C29 C30 C31 -175.8(4) . . . . ?
C28 C29 C30 C31 6.0(5) . . . . ?
O2 C29 C30 O3 2.8(6) . . . . ?
C28 C29 C30 O3 -175.4(3) . . . . ?
O3 C30 C31 C26 -175.3(4) . . . . ?
C29 C30 C31 C26 3.1(6) . . . . ?
N25 C26 C31 C30 172.4(4) . . . . ?
C27 C26 C31 C30 -7.7(6) . . . . ?
C27 C28 O1 C32 0.1(6) . . . . ?
C29 C28 O1 C32 178.3(3) . . . . ?
C31 C30 O3 C33 -2.3(6) . . . . ?
C29 C30 O3 C33 179.2(3) . . . . ?
N2 C3 N34 C35 -3.3(10) . . . . ?
C4 C3 N34 C35 -177.0(6) . . . . ?
C3 N34 C35 C36 176.6(6) . . . . ?
C3 N34 C35 C40 -4.6(10) . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
N34 C35 C36 C37 178.8(5) . . . . ?
C35 C36 C37 O4 -177.4(7) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
O4 C37 C38 O5 -1.1(9) . . . . ?
C36 C37 C38 O5 -178.7(8) . . . . ?
O4 C37 C38 C39 177.6(6) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
O5 C38 C39 O6 0.6(10) . . . . ?
C37 C38 C39 O6 -178.1(6) . . . . ?
O5 C38 C39 C40 178.7(8) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
O6 C39 C40 C35 178.0(7) . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
N34 C35 C40 C39 -178.7(6) . . . . ?
C36 C37 O4 C41 5.3(9) . . . . ?
C38 C37 O4 C41 -172.2(6) . . . . ?
C37 C38 O5 C42 93.1(9) . . . . ?
C39 C38 O5 C42 -85.6(13) . . . . ?
C40 C39 O6 C44 -3.6(10) . . . . ?
C38 C39 O6 C44 174.5(6) . . . . ?
C3 N2 N1A C1D 9.4(15) . . . . ?
C1 N2 N1A C1D -177.6(9) . . . . ?
N2 N1A C1D C2D 159.5(11) . . . . ?
N2 N1A C1D C6D -21.8(17) . . . . ?
N1A C1D C2D C3D 178.8(10) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C3E O45 C3D C4D 174.2(9) . . . . ?
C3E O45 C3D C2D -0.1(16) . . . . ?
C1D C2D C3D O45 174.1(13) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
O45 C3D C4D O38 9.1(16) . . . . ?
C2D C3D C4D O38 -176.3(17) . . . . ?
O45 C3D C4D C5D -174.6(12) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C2E O37 C5D C4D -179.0(15) . . . . ?
C2E O37 C5D C6D 1(2) . . . . ?
O38 C4D C5D O37 -3(2) . . . . ?
C3D C4D C5D O37 -179.8(13) . . . . ?
O38 C4D C5D C6D 176.3(17) . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
O37 C5D C6D C1D 179.8(14) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
N1A C1D C6D C5D -178.7(11) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C3D C4D O38 C4E -99(2) . . . . ?
C5D C4D O38 C4E 85.2(18) . . . . ?
C6 C5 C51 C52 -60.7(5) . . . . ?
C4 C5 C51 C52 112.8(4) . . . . ?
C6 C5 C51 C56 122.5(4) . . . . ?
C4 C5 C51 C56 -64.0(5) . . . . ?
C56 C51 C52 C53 2.4(6) . . . . ?
C5 C51 C52 C53 -174.5(4) . . . . ?
C51 C52 C53 C54 -1.7(7) . . . . ?
C52 C53 C54 C55 -0.3(7) . . . . ?
C52 C53 C54 C57 -179.8(4) . . . . ?
C53 C54 C55 C56 1.5(7) . . . . ?
C57 C54 C55 C56 -178.9(5) . . . . ?
C54 C55 C56 C51 -0.8(8) . . . . ?
C52 C51 C56 C55 -1.2(7) . . . . ?
C5 C51 C56 C55 175.8(4) . . . . ?
C11 C10 C101 C106 64.4(5) . . . . ?
C9 C10 C101 C106 -116.8(4) . . . . ?
C11 C10 C101 C102 -115.4(4) . . . . ?
C9 C10 C101 C102 63.5(5) . . . . ?
C106 C101 C102 C103 0.9(6) . . . . ?
C10 C101 C102 C103 -179.3(4) . . . . ?
C101 C102 C103 C104 -1.3(7) . . . . ?
C102 C103 C104 C105 1.3(6) . . . . ?
C102 C103 C104 C107 -177.2(4) . . . . ?
C103 C104 C105 C106 -1.0(6) . . . . ?
C107 C104 C105 C106 177.5(4) . . . . ?
C104 C105 C106 C101 0.7(6) . . . . ?
C102 C101 C106 C105 -0.6(6) . . . . ?
C10 C101 C106 C105 179.6(4) . . . . ?
C16 C15 C151 C152 107.6(4) . . . . ?
C14 C15 C151 C152 -71.8(5) . . . . ?
C16 C15 C151 C156 -70.4(4) . . . . ?
C14 C15 C151 C156 110.3(4) . . . . ?
C156 C151 C152 C153 0.1(6) . . . . ?
C15 C151 C152 C153 -177.9(4) . . . . ?
C151 C152 C153 C154 -0.3(6) . . . . ?
C152 C153 C154 C155 -0.2(6) . . . . ?
C152 C153 C154 C157 -179.5(4) . . . . ?
C153 C154 C155 C156 0.8(6) . . . . ?
C157 C154 C155 C156 -179.9(4) . . . . ?
C154 C155 C156 C151 -1.0(6) . . . . ?
C152 C151 C156 C155 0.5(5) . . . . ?
C15 C151 C156 C155 178.6(3) . . . . ?
C19 C20 C201 C202 -128.5(4) . . . . ?
C1 C20 C201 C202 53.7(5) . . . . ?
C19 C20 C201 C206 52.6(6) . . . . ?
C1 C20 C201 C206 -125.1(4) . . . . ?
C206 C201 C202 C203 -0.8(6) . . . . ?
C20 C201 C202 C203 -179.8(4) . . . . ?
C201 C202 C203 C204 1.8(7) . . . . ?
C202 C203 C204 C205 -1.1(6) . . . . ?
C202 C203 C204 C207 177.5(4) . . . . ?
C203 C204 C205 C206 -0.6(6) . . . . ?
C207 C204 C205 C206 -179.2(4) . . . . ?
C204 C205 C206 C201 1.6(7) . . . . ?
C202 C201 C206 C205 -0.8(6) . . . . ?
C20 C201 C206 C205 178.1(4) . . . . ?
C6S C1S C2S C3S -0.9(8) . . . . ?
C1S C2S C3S C4S 0.4(8) . . . . ?
C2S C3S C4S C5S 0.5(7) . . . . ?
C2S C3S C4S C7S 180.0(5) . . . . ?
C3S C4S C5S C6S -1.0(7) . . . . ?
C7S C4S C5S C6S 179.5(5) . . . . ?
C2S C1S C6S C5S 0.4(9) . . . . ?
C4S C5S C6S C1S 0.6(8) . . . . ?
C6U C1U C2U C3U 0.0(7) . . . . ?
C1U C2U C3U C4U 1.0(7) . . . . ?
C2U C3U C4U C5U -1.1(6) . . . . ?
C2U C3U C4U C7U -177.9(4) . . . . ?
C3U C4U C5U C6U 0.3(7) . . . . ?
C7U C4U C5U C6U 177.0(4) . . . . ?
C2U C1U C6U C5U -0.8(7) . . . . ?
C4U C5U C6U C1U 0.7(7) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.069



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/ toluene'
