# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2005775'
loop_
_audit_author_name
_audit_author_address
'Xiaowei Liu'
;Northeast Normal University
China
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-07-07 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         ?
_chemical_formula_sum            'C80 H72 N8 O8'
_chemical_formula_weight         1273.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2393(8)
_cell_length_b                   15.5045(10)
_cell_length_c                   19.5700(13)
_cell_angle_alpha                102.996(6)
_cell_angle_beta                 90.040(6)
_cell_angle_gamma                100.425(6)
_cell_volume                     3265.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14992
_cell_measurement_theta_min      3.534
_cell_measurement_theta_max      29.401

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24544
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.534
_diffrn_reflns_theta_max         29.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             14992
_reflns_number_gt                6672
_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)+(0.1007P)²+0.6706P] 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         14992
_refine_ls_number_parameters     963
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.77701(19) 0.86349(12) 0.09004(11) 0.0651(6) Uani 1 1 d . . . . .
O2 O 0.65112(19) 0.61929(14) -0.00840(14) 0.0834(7) Uani 1 1 d . . . . .
N1 N 0.9252(2) 0.89705(14) 0.01497(11) 0.0493(6) Uani 1 1 d . . . . .
N2 N 0.8739(2) 0.62440(15) -0.08771(13) 0.0602(7) Uani 1 1 d . . . . .
C1 C 0.8314(2) 1.22341(19) 0.24654(15) 0.0502(7) Uani 1 1 d . . . . .
C2 C 0.7897(3) 1.2884(2) 0.21931(19) 0.0714(9) Uani 1 1 d . . . . .
H2 H 0.755749 1.273390 0.173864 0.086 Uiso 1 1 calc R U . . .
C3 C 0.7982(3) 1.3756(2) 0.2593(2) 0.0854(12) Uani 1 1 d . . . . .
H3 H 0.770352 1.418628 0.240442 0.102 Uiso 1 1 calc R U . . .
C4 C 0.8473(3) 1.3985(3) 0.3263(2) 0.0860(13) Uani 1 1 d . . . . .
H4 H 0.852372 1.456818 0.353252 0.103 Uiso 1 1 calc R U . . .
C5 C 0.8884(4) 1.3359(3) 0.3529(2) 0.0899(12) Uani 1 1 d . . . . .
H5 H 0.922401 1.351227 0.398366 0.108 Uiso 1 1 calc R U . . .
C6 C 0.8804(3) 1.2491(2) 0.31336(17) 0.0734(10) Uani 1 1 d . . . . .
H6 H 0.909242 1.207015 0.332832 0.088 Uiso 1 1 calc R U . . .
C7 C 0.8206(2) 1.12968(17) 0.20356(13) 0.0452(6) Uani 1 1 d . . . . .
C8 C 0.7260(3) 1.09223(19) 0.15435(15) 0.0550(7) Uani 1 1 d . . . . .
H8 H 0.669400 1.126778 0.147592 0.066 Uiso 1 1 calc R U . . .
C9 C 0.7137(3) 1.0052(2) 0.11522(15) 0.0579(8) Uani 1 1 d . . . . .
H9 H 0.649555 0.981168 0.082453 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7975(3) 0.95438(17) 0.12527(14) 0.0471(6) Uani 1 1 d . . . . .
C11 C 0.8930(3) 0.98908(19) 0.17248(15) 0.0530(7) Uani 1 1 d . . . . .
H11 H 0.950062 0.954334 0.178127 0.064 Uiso 1 1 calc R U . . .
C12 C 0.9042(2) 1.07614(19) 0.21175(14) 0.0513(7) Uani 1 1 d . . . . .
H12 H 0.968711 1.099552 0.244348 0.062 Uiso 1 1 calc R U . . .
C13 C 0.8442(2) 0.83640(17) 0.03394(13) 0.0450(6) Uani 1 1 d . . . . .
C14 C 0.8155(2) 0.74401(17) 0.00117(14) 0.0458(6) Uani 1 1 d . . . . .
C15 C 0.8856(2) 0.71306(17) -0.05584(14) 0.0467(6) Uani 1 1 d . . . . .
C16 C 0.9677(3) 0.77928(18) -0.07853(14) 0.0537(7) Uani 1 1 d . . . . .
H16 H 1.010965 0.763466 -0.118457 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9840(3) 0.86632(18) -0.04232(14) 0.0528(7) Uani 1 1 d . . . . .
H17 H 1.040482 0.908000 -0.058525 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7034(3) 0.6929(2) 0.02088(19) 0.0713(10) Uani 1 1 d . . . . .
H18 H 0.668516 0.720893 0.060912 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8623(3) 0.55552(18) -0.04753(17) 0.0635(8) Uani 1 1 d . . . . .
H19A H 0.931827 0.526986 -0.053762 0.095 Uiso 1 1 calc R U . . .
H19B H 0.790505 0.511364 -0.063527 0.095 Uiso 1 1 calc R U . . .
H19C H 0.857003 0.582611 0.001292 0.095 Uiso 1 1 calc R U . . .
C20 C 0.9238(4) 0.5982(2) -0.15565(17) 0.0852(12) Uani 1 1 d . . . . .
H20A H 0.909877 0.638558 -0.184227 0.128 Uiso 1 1 calc R U . . .
H20B H 0.885495 0.537884 -0.177975 0.128 Uiso 1 1 calc R U . . .
H20C H 1.009335 0.600792 -0.149863 0.128 Uiso 1 1 calc R U . . .
O3 O 0.26919(17) 0.85238(12) 0.07209(10) 0.0591(6) Uani 1 1 d . . . . .
O4 O 0.1636(2) 0.61519(15) -0.04904(15) 0.0913(9) Uani 1 1 d . . . . .
N3 N 0.4344(2) 0.89411(14) 0.01087(11) 0.0486(6) Uani 1 1 d . . . . .
N4 N 0.4142(2) 0.62656(15) -0.09768(12) 0.0583(6) Uani 1 1 d . . . . .
C21 C 0.3390(3) 1.20037(19) 0.25186(14) 0.0515(7) Uani 1 1 d . . . . .
C22 C 0.2457(4) 1.2454(2) 0.2662(2) 0.0956(14) Uani 1 1 d . . . . .
H22 H 0.169278 1.218595 0.245824 0.115 Uiso 1 1 calc R U . . .
C23 C 0.2617(4) 1.3304(3) 0.3106(3) 0.1156(17) Uani 1 1 d . . . . .
H23 H 0.195948 1.359519 0.318764 0.139 Uiso 1 1 calc R U . . .
C24 C 0.3686(4) 1.3713(3) 0.3418(2) 0.0929(13) Uani 1 1 d . U . . .
H24 H 0.378759 1.429026 0.370433 0.111 Uiso 1 1 calc R U . . .
C25 C 0.4636(4) 1.3259(2) 0.33065(19) 0.0914(12) Uani 1 1 d . U . . .
H25 H 0.538507 1.352396 0.353204 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4491(4) 1.2409(2) 0.28599(18) 0.0786(10) Uani 1 1 d . . . . .
H26 H 0.514301 1.211016 0.279069 0.094 Uiso 1 1 calc R U . . .
C27 C 0.3228(2) 1.10959(17) 0.20380(13) 0.0445(6) Uani 1 1 d . . . . .
C28 C 0.2302(2) 1.08049(18) 0.15235(15) 0.0539(7) Uani 1 1 d . . . . .
H28 H 0.177739 1.119013 0.147652 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2136(3) 0.99588(19) 0.10787(15) 0.0557(7) Uani 1 1 d . . . . .
H29 H 0.150472 0.977373 0.074039 0.067 Uiso 1 1 calc R U . . .
C30 C 0.2916(2) 0.94003(17) 0.11453(14) 0.0465(6) Uani 1 1 d . . . . .
C31 C 0.3837(3) 0.9663(2) 0.16416(14) 0.0545(7) Uani 1 1 d . . . . .
H31 H 0.436110 0.927422 0.168124 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3991(3) 1.05016(19) 0.20843(14) 0.0527(7) Uani 1 1 d . . . . .
H32 H 0.462248 1.067468 0.242282 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3492(2) 0.83013(17) 0.02167(13) 0.0441(6) Uani 1 1 d . . . . .
C34 C 0.3276(2) 0.73865(16) -0.01519(14) 0.0454(6) Uani 1 1 d . . . . .
C35 C 0.4148(3) 0.71333(16) -0.06496(13) 0.0461(6) Uani 1 1 d . . . . .
C36 C 0.5017(3) 0.78334(18) -0.07907(14) 0.0544(7) Uani 1 1 d . . . . .
H36 H 0.555381 0.771058 -0.114526 0.065 Uiso 1 1 calc R U . . .
C37 C 0.5079(3) 0.86912(18) -0.04124(14) 0.0534(7) Uani 1 1 d . . . . .
H37 H 0.567122 0.913679 -0.052086 0.064 Uiso 1 1 calc R U . . .
C38 C 0.2098(3) 0.6854(2) -0.01026(19) 0.0701(9) Uani 1 1 d . . . . .
H38 H 0.164342 0.707763 0.027054 0.084 Uiso 1 1 calc R U . . .
C39 C 0.3795(3) 0.55264(17) -0.06300(17) 0.0638(8) Uani 1 1 d . . . . .
H39A H 0.444608 0.520001 -0.064202 0.096 Uiso 1 1 calc R U . . .
H39B H 0.308695 0.512940 -0.086788 0.096 Uiso 1 1 calc R U . . .
H39C H 0.362163 0.576180 -0.015101 0.096 Uiso 1 1 calc R U . . .
C40 C 0.4918(4) 0.6064(2) -0.15711(17) 0.0850(12) Uani 1 1 d . . . . .
H40A H 0.487181 0.646612 -0.187396 0.127 Uiso 1 1 calc R U . . .
H40B H 0.465021 0.545329 -0.182830 0.127 Uiso 1 1 calc R U . . .
H40C H 0.573957 0.613879 -0.140026 0.127 Uiso 1 1 calc R U . . .
O5 O 0.0903(2) 0.14170(13) 0.41907(13) 0.0705(6) Uani 1 1 d . . . . .
O6 O 0.0978(2) 0.38485(16) 0.5235(2) 0.1431(16) Uani 1 1 d . . . . .
N5 N 0.2277(2) 0.10462(14) 0.48836(12) 0.0498(6) Uani 1 1 d . . . . .
N6 N 0.3282(3) 0.37672(16) 0.59098(14) 0.0773(9) Uani 1 1 d . . . . .
C41 C -0.0187(3) -0.2126(2) 0.24892(15) 0.0631(9) Uani 1 1 d D . . . .
C42A C 0.0833(8) -0.2418(5) 0.2111(4) 0.0635(19) Uani 0.5 1 d . . P A 1
H42A H 0.160541 -0.206574 0.215789 0.076 Uiso 0.5 1 calc R U P A 1
C42B C 0.0160(8) -0.2457(5) 0.1846(4) 0.068(2) Uani 0.5 1 d . . P A 2
H42B H 0.067387 -0.204993 0.164550 0.081 Uiso 0.5 1 calc R U P A 2
C43A C 0.0551(10) -0.3266(5) 0.1673(4) 0.075(2) Uani 0.5 1 d . . P A 1
H43A H 0.115049 -0.353060 0.142816 0.090 Uiso 0.5 1 calc R U P A 1
C43B C -0.0153(13) -0.3354(10) 0.1425(7) 0.086(4) Uani 0.5 1 d . . P A 2
H43B H 0.014788 -0.351675 0.098128 0.103 Uiso 0.5 1 calc R U P A 2
C44A C -0.064(2) -0.3716(15) 0.1606(8) 0.091(8) Uani 0.5 1 d . . P A 1
H44A H -0.081474 -0.431103 0.135231 0.109 Uiso 0.5 1 calc R U P A 1
C44B C -0.090(2) -0.3942(14) 0.1701(11) 0.110(9) Uani 0.5 1 d . . P A 2
H44B H -0.110892 -0.453450 0.144483 0.132 Uiso 0.5 1 calc R U P A 2
C45A C -0.1508(8) -0.3335(6) 0.1886(5) 0.095(3) Uani 0.5 1 d . . P A 1
H45A H -0.230441 -0.364145 0.180111 0.114 Uiso 0.5 1 calc R U P A 1
C45B C -0.1361(7) -0.3703(5) 0.2355(5) 0.080(2) Uani 0.5 1 d D . P A 2
H45B H -0.188876 -0.411822 0.253958 0.096 Uiso 0.5 1 calc R U P A 2
C46A C -0.1259(7) -0.2467(5) 0.2315(5) 0.078(2) Uani 0.5 1 d . . P A 1
H46A H -0.187953 -0.215522 0.246589 0.093 Uiso 0.5 1 calc R U P A 1
C46B C -0.1015(6) -0.2830(4) 0.2718(4) 0.0671(19) Uani 0.5 1 d D . P A 2
H46B H -0.134131 -0.267132 0.315478 0.080 Uiso 0.5 1 calc R U P A 2
C47 C 0.0138(2) -0.11910(19) 0.29465(13) 0.0502(7) Uani 1 1 d . . . . .
C48 C -0.0655(3) -0.08676(19) 0.34335(15) 0.0556(7) Uani 1 1 d . . . . .
H48 H -0.138812 -0.123651 0.347625 0.067 Uiso 1 1 calc R U . . .
C49 C -0.0388(3) -0.00099(19) 0.38600(16) 0.0578(8) Uani 1 1 d . . . . .
H49 H -0.093646 0.019828 0.418339 0.069 Uiso 1 1 calc R U . . .
C50 C 0.0693(3) 0.05258(18) 0.37982(16) 0.0522(7) Uani 1 1 d . . . . .
C51 C 0.1502(3) 0.0228(2) 0.33235(16) 0.0624(8) Uani 1 1 d . . . . .
H51 H 0.223576 0.060027 0.328618 0.075 Uiso 1 1 calc R U . . .
C52 C 0.1227(3) -0.0624(2) 0.29020(15) 0.0624(8) Uani 1 1 d . . . . .
H52 H 0.178127 -0.082498 0.258004 0.075 Uiso 1 1 calc R U . . .
C53 C 0.1764(3) 0.16723(17) 0.47212(15) 0.0501(7) Uani 1 1 d . . . . .
C54 C 0.1981(3) 0.25935(17) 0.50595(17) 0.0568(8) Uani 1 1 d . . . . .
C55 C 0.2893(3) 0.28846(18) 0.55917(15) 0.0583(8) Uani 1 1 d . . . . .
C56 C 0.3393(3) 0.2202(2) 0.57961(15) 0.0692(9) Uani 1 1 d . . . . .
H56 H 0.394137 0.234751 0.617890 0.083 Uiso 1 1 calc R U . . .
C57 C 0.3069(3) 0.13328(19) 0.54301(15) 0.0599(8) Uani 1 1 d . . . . .
H57 H 0.342849 0.090389 0.557303 0.072 Uiso 1 1 calc R U . . .
C58 C 0.1114(3) 0.3116(2) 0.4914(3) 0.1047(16) Uani 1 1 d . . . . .
H58 H 0.059539 0.285563 0.452230 0.126 Uiso 1 1 calc R U . . .
C59 C 0.4037(6) 0.4016(3) 0.65507(19) 0.142(2) Uani 1 1 d . . . . .
H59A H 0.373475 0.362946 0.685683 0.213 Uiso 1 1 calc R U . . .
H59B H 0.402350 0.463014 0.678014 0.213 Uiso 1 1 calc R U . . .
H59C H 0.485334 0.395295 0.643924 0.213 Uiso 1 1 calc R U . . .
C60 C 0.3440(3) 0.44546(18) 0.55107(18) 0.0681(9) Uani 1 1 d . . . . .
H60A H 0.322233 0.418208 0.502556 0.102 Uiso 1 1 calc R U . . .
H60B H 0.427068 0.475554 0.555512 0.102 Uiso 1 1 calc R U . . .
H60C H 0.293104 0.488327 0.568614 0.102 Uiso 1 1 calc R U . . .
O7 O 0.5975(2) 0.14263(14) 0.41877(13) 0.0771(7) Uani 1 1 d . . . . .
O8 O 0.6001(2) 0.38177(17) 0.5338(3) 0.1571(18) Uani 1 1 d . . . . .
N7 N 0.7362(2) 0.10386(14) 0.48602(11) 0.0479(5) Uani 1 1 d . . . . .
N8 N 0.8349(3) 0.37342(16) 0.59513(14) 0.0805(9) Uani 1 1 d . . . . .
C61 C 0.4751(3) -0.2132(3) 0.25362(16) 0.0706(10) Uani 1 1 d . . . . .
C62A C 0.4958(6) -0.2502(5) 0.1865(3) 0.0554(16) Uani 0.5 1 d . . P B 2
H62A H 0.540774 -0.210589 0.162830 0.066 Uiso 0.5 1 calc R U P B 2
C62B C 0.5722(9) -0.2430(5) 0.2163(4) 0.077(2) Uani 0.5 1 d . . P B 1
H62B H 0.649901 -0.208641 0.221010 0.092 Uiso 0.5 1 calc R U P B 1
C63A C 0.460(2) -0.341(2) 0.1456(12) 0.074(4) Uani 0.5 1 d . . P B 2
H63A H 0.484300 -0.358561 0.099973 0.089 Uiso 0.5 1 calc R U P B 2
C63B C 0.5432(11) -0.3276(5) 0.1719(4) 0.088(3) Uani 0.5 1 d . . P B 1
H63B H 0.602864 -0.357398 0.150310 0.105 Uiso 0.5 1 calc R U P B 1
C64A C 0.390(2) -0.3973(14) 0.1773(13) 0.083(6) Uani 0.5 1 d . . P B 2
H64A H 0.361688 -0.455694 0.151437 0.100 Uiso 0.5 1 calc R U P B 2
C64B C 0.424(2) -0.365(2) 0.1612(12) 0.116(19) Uani 0.5 1 d . . P B 1
H64B H 0.403092 -0.422354 0.131954 0.139 Uiso 0.5 1 calc R U P B 1
C65A C 0.3560(6) -0.3755(4) 0.2454(4) 0.0611(16) Uani 0.5 1 d . . P B 2
H65A H 0.307819 -0.418411 0.264944 0.073 Uiso 0.5 1 calc R U P B 2
C65B C 0.3403(9) -0.3264(6) 0.1889(5) 0.107(3) Uani 0.5 1 d . . P B 1
H65B H 0.259512 -0.354026 0.179397 0.129 Uiso 0.5 1 calc R U P B 1
C66A C 0.3943(5) -0.2898(4) 0.2841(3) 0.0515(14) Uani 0.5 1 d . . P B 2
H66A H 0.372058 -0.275583 0.330513 0.062 Uiso 0.5 1 calc R U P B 2
C66B C 0.3715(8) -0.2412(5) 0.2342(4) 0.085(2) Uani 0.5 1 d . . P B 1
H66B H 0.312544 -0.206835 0.249021 0.102 Uiso 0.5 1 calc R U P B 1
C67 C 0.5101(2) -0.1198(2) 0.29832(14) 0.0550(7) Uani 1 1 d . . . . .
C68 C 0.6176(3) -0.0643(3) 0.29002(15) 0.0709(10) Uani 1 1 d . . . . .
H68 H 0.669998 -0.085479 0.256215 0.085 Uiso 1 1 calc R U . . .
C69 C 0.6483(3) 0.0219(3) 0.33101(17) 0.0711(9) Uani 1 1 d . . . . .
H69 H 0.720958 0.058394 0.324808 0.085 Uiso 1 1 calc R U . . .
C70 C 0.5723(3) 0.0535(2) 0.38056(16) 0.0572(7) Uani 1 1 d . . . . .
C71 C 0.4666(3) -0.0001(2) 0.39079(16) 0.0599(8) Uani 1 1 d . . . . .
H71 H 0.415503 0.021279 0.425334 0.072 Uiso 1 1 calc R U . . .
C72 C 0.4360(3) -0.0862(2) 0.34955(15) 0.0576(8) Uani 1 1 d . . . . .
H72 H 0.363626 -0.122425 0.356509 0.069 Uiso 1 1 calc R U . . .
C73 C 0.6836(2) 0.16689(18) 0.47232(15) 0.0485(7) Uani 1 1 d . . . . .
C74 C 0.7034(3) 0.25816(17) 0.50870(17) 0.0533(7) Uani 1 1 d . . . . .
C75 C 0.7963(3) 0.28599(18) 0.56093(15) 0.0566(8) Uani 1 1 d . . . . .
C76 C 0.8491(3) 0.21757(19) 0.57831(15) 0.0653(9) Uani 1 1 d . . . . .
H76 H 0.905982 0.231315 0.615527 0.078 Uiso 1 1 calc R U . . .
C77 C 0.8165(3) 0.13126(18) 0.54040(15) 0.0559(7) Uani 1 1 d . . . . .
H77 H 0.853054 0.087810 0.553405 0.067 Uiso 1 1 calc R U . . .
C78 C 0.6123(4) 0.3099(2) 0.4982(3) 0.1033(15) Uani 1 1 d . . . . .
H78 H 0.557847 0.285133 0.460008 0.124 Uiso 1 1 calc R U . . .
C79 C 0.8436(3) 0.44604(19) 0.5593(2) 0.0781(11) Uani 1 1 d . . . . .
H79A H 0.820483 0.421814 0.510585 0.117 Uiso 1 1 calc R U . . .
H79B H 0.925433 0.478668 0.563664 0.117 Uiso 1 1 calc R U . . .
H79C H 0.790579 0.485941 0.579923 0.117 Uiso 1 1 calc R U . . .
C80 C 0.9142(6) 0.3949(3) 0.6581(2) 0.150(3) Uani 1 1 d . . . . .
H80A H 0.879491 0.360276 0.690521 0.224 Uiso 1 1 calc R U . . .
H80B H 0.923075 0.457966 0.679571 0.224 Uiso 1 1 calc R U . . .
H80C H 0.992119 0.380720 0.645594 0.224 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.364(3) . ?
O1 C10 1.400(3) . ?
O2 C18 1.200(3) . ?
N1 C13 1.303(3) . ?
N1 C17 1.340(3) . ?
N2 C15 1.358(3) . ?
N2 C20 1.445(4) . ?
N2 C19 1.450(4) . ?
C1 C6 1.363(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.490(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(4) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.409(3) . ?
C14 C15 1.411(4) . ?
C14 C18 1.463(4) . ?
C15 C16 1.402(4) . ?
C16 C17 1.355(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O3 C33 1.364(3) . ?
O3 C30 1.403(3) . ?
O4 C38 1.205(3) . ?
N3 C33 1.303(3) . ?
N3 C37 1.346(3) . ?
N4 C35 1.352(3) . ?
N4 C39 1.454(4) . ?
N4 C40 1.466(4) . ?
C21 C22 1.357(4) . ?
C21 C26 1.379(4) . ?
C21 C27 1.487(3) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.330(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.384(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(4) . ?
C31 C32 1.373(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.416(3) . ?
C34 C35 1.426(4) . ?
C34 C38 1.444(4) . ?
C35 C36 1.400(4) . ?
C36 C37 1.358(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O5 C53 1.359(4) . ?
O5 C50 1.400(3) . ?
O6 C58 1.204(4) . ?
N5 C53 1.310(3) . ?
N5 C57 1.332(4) . ?
N6 C55 1.360(3) . ?
N6 C60 1.443(4) . ?
N6 C59 1.451(5) . ?
C41 C46A 1.240(8) . ?
C41 C42B 1.335(7) . ?
C41 C42A 1.452(8) . ?
C41 C46B 1.454(6) . ?
C41 C47 1.503(4) . ?
C42A C43A 1.381(10) . ?
C42A H42A 0.9300 . ?
C42B C43B 1.430(15) . ?
C42B H42B 0.9300 . ?
C43A C44A 1.38(3) . ?
C43A H43A 0.9300 . ?
C43B C44B 1.33(3) . ?
C43B H43B 0.9300 . ?
C44A C45A 1.29(2) . ?
C44A H44A 0.9300 . ?
C44B C45B 1.38(2) . ?
C44B H44B 0.9300 . ?
C45A C46A 1.396(9) . ?
C45A H45A 0.9300 . ?
C45B C46B 1.365(7) . ?
C45B H45B 0.9300 . ?
C46A H46A 0.9300 . ?
C46B H46B 0.9300 . ?
C47 C48 1.379(4) . ?
C47 C52 1.387(4) . ?
C48 C49 1.382(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.364(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.365(4) . ?
C51 C52 1.372(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.409(3) . ?
C54 C55 1.400(4) . ?
C54 C58 1.441(5) . ?
C55 C56 1.414(5) . ?
C56 C57 1.361(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O7 C73 1.366(3) . ?
O7 C70 1.393(3) . ?
O8 C78 1.206(4) . ?
N7 C73 1.305(3) . ?
N7 C77 1.336(3) . ?
N8 C75 1.361(3) . ?
N8 C79 1.443(4) . ?
N8 C80 1.459(6) . ?
C61 C66B 1.196(8) . ?
C61 C62A 1.348(6) . ?
C61 C62B 1.404(8) . ?
C61 C67 1.496(4) . ?
C61 C66A 1.588(7) . ?
C62A C63A 1.44(3) . ?
C62A H62A 0.9300 . ?
C62B C63B 1.383(10) . ?
C62B H62B 0.9300 . ?
C63A C64A 1.33(5) . ?
C63A H63A 0.9300 . ?
C63B C64B 1.35(3) . ?
C63B H63B 0.9300 . ?
C64A C65A 1.37(2) . ?
C64A H64A 0.9300 . ?
C64B C65B 1.27(3) . ?
C64B H64B 0.9300 . ?
C65A C66A 1.367(8) . ?
C65A H65A 0.9300 . ?
C65B C66B 1.400(9) . ?
C65B H65B 0.9300 . ?
C66A H66A 0.9300 . ?
C66B H66B 0.9300 . ?
C67 C72 1.376(4) . ?
C67 C68 1.384(4) . ?
C68 C69 1.378(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.361(4) . ?
C69 H69 0.9300 . ?
C70 C71 1.364(4) . ?
C71 C72 1.379(4) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.411(4) . ?
C74 C75 1.399(4) . ?
C74 C78 1.451(5) . ?
C75 C76 1.408(4) . ?
C76 C77 1.361(4) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?

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
C13 O1 C10 119.38(19) . . ?
C13 N1 C17 114.9(2) . . ?
C15 N2 C20 119.8(3) . . ?
C15 N2 C19 121.5(2) . . ?
C20 N2 C19 113.4(2) . . ?
C6 C1 C2 117.3(3) . . ?
C6 C1 C7 122.4(3) . . ?
C2 C1 C7 120.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 121.8(4) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C8 C7 C12 117.5(2) . . ?
C8 C7 C1 121.0(2) . . ?
C12 C7 C1 121.5(2) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 O1 120.5(3) . . ?
C9 C10 O1 118.1(3) . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 O1 118.2(2) . . ?
N1 C13 C14 126.6(2) . . ?
O1 C13 C14 115.2(2) . . ?
C13 C14 C15 116.8(2) . . ?
C13 C14 C18 116.8(2) . . ?
C15 C14 C18 125.4(2) . . ?
N2 C15 C16 121.5(2) . . ?
N2 C15 C14 122.3(2) . . ?
C16 C15 C14 116.2(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 125.2(3) . . ?
N1 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
O2 C18 C14 127.8(3) . . ?
O2 C18 H18 116.1 . . ?
C14 C18 H18 116.1 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C33 O3 C30 118.09(19) . . ?
C33 N3 C37 115.4(2) . . ?
C35 N4 C39 122.4(2) . . ?
C35 N4 C40 119.5(2) . . ?
C39 N4 C40 113.9(2) . . ?
C22 C21 C26 117.1(3) . . ?
C22 C21 C27 121.8(3) . . ?
C26 C21 C27 121.0(3) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C27 C28 117.0(2) . . ?
C32 C27 C21 121.6(2) . . ?
C28 C27 C21 121.4(2) . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 O3 120.7(2) . . ?
C29 C30 O3 118.1(2) . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 121.5(3) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
N3 C33 O3 117.9(2) . . ?
N3 C33 C34 126.7(2) . . ?
O3 C33 C34 115.4(2) . . ?
C33 C34 C35 115.9(2) . . ?
C33 C34 C38 117.5(2) . . ?
C35 C34 C38 125.3(2) . . ?
N4 C35 C36 121.1(2) . . ?
N4 C35 C34 122.4(2) . . ?
C36 C35 C34 116.5(2) . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N3 C37 C36 124.6(2) . . ?
N3 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
O4 C38 C34 127.3(3) . . ?
O4 C38 H38 116.3 . . ?
C34 C38 H38 116.3 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C53 O5 C50 119.0(2) . . ?
C53 N5 C57 114.8(2) . . ?
C55 N6 C60 121.1(3) . . ?
C55 N6 C59 120.4(3) . . ?
C60 N6 C59 113.2(3) . . ?
C46A C41 C42A 123.8(5) . . ?
C42B C41 C46B 109.0(5) . . ?
C46A C41 C47 120.4(4) . . ?
C42B C41 C47 129.7(5) . . ?
C42A C41 C47 112.6(4) . . ?
C46B C41 C47 121.2(3) . . ?
C43A C42A C41 113.7(7) . . ?
C43A C42A H42A 123.1 . . ?
C41 C42A H42A 123.1 . . ?
C41 C42B C43B 128.6(9) . . ?
C41 C42B H42B 115.7 . . ?
C43B C42B H42B 115.7 . . ?
C44A C43A C42A 118.9(10) . . ?
C44A C43A H43A 120.5 . . ?
C42A C43A H43A 120.5 . . ?
C44B C43B C42B 116.5(13) . . ?
C44B C43B H43B 121.7 . . ?
C42B C43B H43B 121.7 . . ?
C45A C44A C43A 122.0(16) . . ?
C45A C44A H44A 119.0 . . ?
C43A C44A H44A 119.0 . . ?
C43B C44B C45B 122.1(16) . . ?
C43B C44B H44B 118.9 . . ?
C45B C44B H44B 118.9 . . ?
C44A C45A C46A 120.4(13) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C46B C45B C44B 117.2(12) . . ?
C46B C45B H45B 121.4 . . ?
C44B C45B H45B 121.4 . . ?
C41 C46A C45A 117.9(7) . . ?
C41 C46A H46A 121.0 . . ?
C45A C46A H46A 121.0 . . ?
C45B C46B C41 126.4(6) . . ?
C45B C46B H46B 116.8 . . ?
C41 C46B H46B 116.8 . . ?
C48 C47 C52 117.4(3) . . ?
C48 C47 C41 120.2(3) . . ?
C52 C47 C41 122.3(2) . . ?
C47 C48 C49 121.8(3) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 118.8(2) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 121.1(3) . . ?
C49 C50 O5 118.0(2) . . ?
C51 C50 O5 120.7(3) . . ?
C50 C51 C52 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 121.3(2) . . ?
C51 C52 H52 119.4 . . ?
C47 C52 H52 119.4 . . ?
N5 C53 O5 117.8(2) . . ?
N5 C53 C54 126.5(3) . . ?
O5 C53 C54 115.6(3) . . ?
C55 C54 C53 117.0(3) . . ?
C55 C54 C58 125.1(3) . . ?
C53 C54 C58 116.9(3) . . ?
N6 C55 C54 123.1(3) . . ?
N6 C55 C56 120.8(3) . . ?
C54 C55 C56 116.1(2) . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
N5 C57 C56 125.3(3) . . ?
N5 C57 H57 117.4 . . ?
C56 C57 H57 117.4 . . ?
O6 C58 C54 128.1(4) . . ?
O6 C58 H58 116.0 . . ?
C54 C58 H58 116.0 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N6 C60 H60A 109.5 . . ?
N6 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N6 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C73 O7 C70 119.1(2) . . ?
C73 N7 C77 114.6(2) . . ?
C75 N8 C79 121.7(3) . . ?
C75 N8 C80 120.0(3) . . ?
C79 N8 C80 113.7(3) . . ?
C66B C61 C62B 123.0(6) . . ?
C66B C61 C67 119.2(4) . . ?
C62A C61 C67 132.7(4) . . ?
C62B C61 C67 112.5(5) . . ?
C62A C61 C66A 107.2(4) . . ?
C67 C61 C66A 120.1(3) . . ?
C61 C62A C63A 130.8(10) . . ?
C61 C62A H62A 114.6 . . ?
C63A C62A H62A 114.6 . . ?
C63B C62B C61 114.8(8) . . ?
C63B C62B H62B 122.6 . . ?
C61 C62B H62B 122.6 . . ?
C64A C63A C62A 116(2) . . ?
C64A C63A H63A 122.2 . . ?
C62A C63A H63A 122.2 . . ?
C64B C63B C62B 117.1(14) . . ?
C64B C63B H63B 121.5 . . ?
C62B C63B H63B 121.5 . . ?
C63A C64A C65A 125(2) . . ?
C63A C64A H64A 117.7 . . ?
C65A C64A H64A 117.7 . . ?
C65B C64B C63B 123(2) . . ?
C65B C64B H64B 118.3 . . ?
C63B C64B H64B 118.3 . . ?
C66A C65A C64A 118.9(10) . . ?
C66A C65A H65A 120.6 . . ?
C64A C65A H65A 120.6 . . ?
C64B C65B C66B 118.7(15) . . ?
C64B C65B H65B 120.7 . . ?
C66B C65B H65B 120.7 . . ?
C65A C66A C61 123.0(5) . . ?
C65A C66A H66A 118.5 . . ?
C61 C66A H66A 118.5 . . ?
C61 C66B C65B 119.0(7) . . ?
C61 C66B H66B 120.5 . . ?
C65B C66B H66B 120.5 . . ?
C72 C67 C68 117.6(3) . . ?
C72 C67 C61 120.9(3) . . ?
C68 C67 C61 121.6(3) . . ?
C69 C68 C67 121.1(3) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C70 C69 C68 119.9(3) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 120.4(3) . . ?
C69 C70 O7 120.6(3) . . ?
C71 C70 O7 118.9(3) . . ?
C70 C71 C72 119.5(3) . . ?
C70 C71 H71 120.2 . . ?
C72 C71 H71 120.2 . . ?
C67 C72 C71 121.5(3) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
N7 C73 O7 117.5(2) . . ?
N7 C73 C74 126.8(3) . . ?
O7 C73 C74 115.7(2) . . ?
C75 C74 C73 116.8(2) . . ?
C75 C74 C78 125.1(3) . . ?
C73 C74 C78 117.0(3) . . ?
N8 C75 C74 123.6(3) . . ?
N8 C75 C76 120.0(3) . . ?
C74 C75 C76 116.3(2) . . ?
C77 C76 C75 119.7(3) . . ?
C77 C76 H76 120.2 . . ?
C75 C76 H76 120.2 . . ?
N7 C77 C76 125.3(3) . . ?
N7 C77 H77 117.3 . . ?
C76 C77 H77 117.3 . . ?
O8 C78 C74 126.6(5) . . ?
O8 C78 H78 116.7 . . ?
C74 C78 H78 116.7 . . ?
N8 C79 H79A 109.5 . . ?
N8 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
N8 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N8 C80 H80A 109.5 . . ?
N8 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N8 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
C6 C1 C2 C3 -0.1(5) . . . . ?
C7 C1 C2 C3 179.3(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C7 C1 C6 C5 -179.2(3) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C6 C1 C7 C8 148.3(3) . . . . ?
C2 C1 C7 C8 -31.1(4) . . . . ?
C6 C1 C7 C12 -31.0(4) . . . . ?
C2 C1 C7 C12 149.7(3) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C1 C7 C8 C9 -178.8(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 O1 173.9(2) . . . . ?
C13 O1 C10 C11 -79.2(3) . . . . ?
C13 O1 C10 C9 106.0(3) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
O1 C10 C11 C12 -173.3(2) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C1 C7 C12 C11 179.2(2) . . . . ?
C17 N1 C13 O1 -177.2(2) . . . . ?
C17 N1 C13 C14 1.1(4) . . . . ?
C10 O1 C13 N1 -0.4(4) . . . . ?
C10 O1 C13 C14 -178.9(2) . . . . ?
N1 C13 C14 C15 3.4(4) . . . . ?
O1 C13 C14 C15 -178.2(2) . . . . ?
N1 C13 C14 C18 -166.0(3) . . . . ?
O1 C13 C14 C18 12.4(4) . . . . ?
C20 N2 C15 C16 -14.9(4) . . . . ?
C19 N2 C15 C16 137.9(3) . . . . ?
C20 N2 C15 C14 164.4(3) . . . . ?
C19 N2 C15 C14 -42.8(4) . . . . ?
C13 C14 C15 N2 174.1(3) . . . . ?
C18 C14 C15 N2 -17.5(5) . . . . ?
C13 C14 C15 C16 -6.6(4) . . . . ?
C18 C14 C15 C16 161.8(3) . . . . ?
N2 C15 C16 C17 -174.9(3) . . . . ?
C14 C15 C16 C17 5.8(4) . . . . ?
C13 N1 C17 C16 -2.3(4) . . . . ?
C15 C16 C17 N1 -1.3(5) . . . . ?
C13 C14 C18 O2 165.8(3) . . . . ?
C15 C14 C18 O2 -2.6(6) . . . . ?
C26 C21 C22 C23 3.1(6) . . . . ?
C27 C21 C22 C23 -179.4(4) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C22 C23 C24 C25 -1.9(8) . . . . ?
C23 C24 C25 C26 2.2(7) . . . . ?
C22 C21 C26 C25 -2.7(5) . . . . ?
C27 C21 C26 C25 179.8(3) . . . . ?
C24 C25 C26 C21 0.1(6) . . . . ?
C22 C21 C27 C32 -155.4(3) . . . . ?
C26 C21 C27 C32 21.9(4) . . . . ?
C22 C21 C27 C28 24.4(5) . . . . ?
C26 C21 C27 C28 -158.3(3) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C21 C27 C28 C29 -179.3(3) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C28 C29 C30 O3 176.0(2) . . . . ?
C33 O3 C30 C31 -71.7(3) . . . . ?
C33 O3 C30 C29 112.7(3) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
O3 C30 C31 C32 -175.5(2) . . . . ?
C30 C31 C32 C27 -0.1(4) . . . . ?
C28 C27 C32 C31 -0.1(4) . . . . ?
C21 C27 C32 C31 179.7(2) . . . . ?
C37 N3 C33 O3 -177.6(2) . . . . ?
C37 N3 C33 C34 0.4(4) . . . . ?
C30 O3 C33 N3 -7.2(4) . . . . ?
C30 O3 C33 C34 174.6(2) . . . . ?
N3 C33 C34 C35 5.8(4) . . . . ?
O3 C33 C34 C35 -176.2(2) . . . . ?
N3 C33 C34 C38 -161.6(3) . . . . ?
O3 C33 C34 C38 16.4(4) . . . . ?
C39 N4 C35 C36 145.1(3) . . . . ?
C40 N4 C35 C36 -10.4(4) . . . . ?
C39 N4 C35 C34 -35.5(4) . . . . ?
C40 N4 C35 C34 169.0(3) . . . . ?
C33 C34 C35 N4 171.8(2) . . . . ?
C38 C34 C35 N4 -22.0(5) . . . . ?
C33 C34 C35 C36 -8.8(4) . . . . ?
C38 C34 C35 C36 157.5(3) . . . . ?
N4 C35 C36 C37 -174.0(3) . . . . ?
C34 C35 C36 C37 6.5(4) . . . . ?
C33 N3 C37 C36 -3.3(4) . . . . ?
C35 C36 C37 N3 -0.3(5) . . . . ?
C33 C34 C38 O4 161.1(3) . . . . ?
C35 C34 C38 O4 -4.9(6) . . . . ?
C46A C41 C42A C43A -18.5(10) . . . . ?
C47 C41 C42A C43A -178.5(6) . . . . ?
C46B C41 C42B C43B -2.0(13) . . . . ?
C47 C41 C42B C43B 179.2(10) . . . . ?
C41 C42A C43A C44A 3.8(15) . . . . ?
C41 C42B C43B C44B 1(2) . . . . ?
C42A C43A C44A C45A 7(2) . . . . ?
C42B C43B C44B C45B 1(3) . . . . ?
C43A C44A C45A C46A -5(3) . . . . ?
C43B C44B C45B C46B -1(2) . . . . ?
C42A C41 C46A C45A 21.1(13) . . . . ?
C47 C41 C46A C45A 179.6(7) . . . . ?
C44A C45A C46A C41 -9.0(19) . . . . ?
C44B C45B C46B C41 -0.9(15) . . . . ?
C42B C41 C46B C45B 2.2(11) . . . . ?
C47 C41 C46B C45B -178.9(7) . . . . ?
C46A C41 C47 C48 30.6(7) . . . . ?
C42B C41 C47 C48 151.9(6) . . . . ?
C42A C41 C47 C48 -168.6(4) . . . . ?
C46B C41 C47 C48 -26.7(6) . . . . ?
C46A C41 C47 C52 -149.5(6) . . . . ?
C42B C41 C47 C52 -28.2(7) . . . . ?
C42A C41 C47 C52 11.3(5) . . . . ?
C46B C41 C47 C52 153.2(5) . . . . ?
C52 C47 C48 C49 0.5(5) . . . . ?
C41 C47 C48 C49 -179.6(3) . . . . ?
C47 C48 C49 C50 -0.4(5) . . . . ?
C48 C49 C50 C51 0.2(5) . . . . ?
C48 C49 C50 O5 174.6(3) . . . . ?
C53 O5 C50 C49 112.2(3) . . . . ?
C53 O5 C50 C51 -73.4(4) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
O5 C50 C51 C52 -174.4(3) . . . . ?
C50 C51 C52 C47 0.2(5) . . . . ?
C48 C47 C52 C51 -0.4(5) . . . . ?
C41 C47 C52 C51 179.8(3) . . . . ?
C57 N5 C53 O5 -176.8(2) . . . . ?
C57 N5 C53 C54 0.7(4) . . . . ?
C50 O5 C53 N5 -6.5(4) . . . . ?
C50 O5 C53 C54 175.7(2) . . . . ?
N5 C53 C54 C55 4.7(4) . . . . ?
O5 C53 C54 C55 -177.8(2) . . . . ?
N5 C53 C54 C58 -164.9(3) . . . . ?
O5 C53 C54 C58 12.7(4) . . . . ?
C60 N6 C55 C54 -40.6(4) . . . . ?
C59 N6 C55 C54 167.0(4) . . . . ?
C60 N6 C55 C56 140.4(3) . . . . ?
C59 N6 C55 C56 -12.1(5) . . . . ?
C53 C54 C55 N6 172.9(3) . . . . ?
C58 C54 C55 N6 -18.5(5) . . . . ?
C53 C54 C55 C56 -8.0(4) . . . . ?
C58 C54 C55 C56 160.6(3) . . . . ?
N6 C55 C56 C57 -174.2(3) . . . . ?
C54 C55 C56 C57 6.7(4) . . . . ?
C53 N5 C57 C56 -2.5(4) . . . . ?
C55 C56 C57 N5 -1.3(5) . . . . ?
C55 C54 C58 O6 -4.5(7) . . . . ?
C53 C54 C58 O6 164.1(4) . . . . ?
C67 C61 C62A C63A -179.9(14) . . . . ?
C66A C61 C62A C63A -1.8(16) . . . . ?
C66B C61 C62B C63B -23.4(11) . . . . ?
C67 C61 C62B C63B -177.4(6) . . . . ?
C61 C62A C63A C64A 4(3) . . . . ?
C61 C62B C63B C64B 10.0(17) . . . . ?
C62A C63A C64A C65A -3(4) . . . . ?
C62B C63B C64B C65B 1(3) . . . . ?
C63A C64A C65A C66A 1(3) . . . . ?
C63B C64B C65B C66B -1(3) . . . . ?
C64A C65A C66A C61 0.9(13) . . . . ?
C62A C61 C66A C65A -0.6(7) . . . . ?
C67 C61 C66A C65A 177.9(5) . . . . ?
C62B C61 C66B C65B 23.7(12) . . . . ?
C67 C61 C66B C65B 176.2(7) . . . . ?
C64B C65B C66B C61 -11(2) . . . . ?
C66B C61 C67 C72 38.7(7) . . . . ?
C62A C61 C67 C72 147.8(5) . . . . ?
C62B C61 C67 C72 -166.1(5) . . . . ?
C66A C61 C67 C72 -30.1(5) . . . . ?
C66B C61 C67 C68 -141.4(6) . . . . ?
C62A C61 C67 C68 -32.3(6) . . . . ?
C62B C61 C67 C68 13.8(6) . . . . ?
C66A C61 C67 C68 149.7(4) . . . . ?
C72 C67 C68 C69 -0.8(5) . . . . ?
C61 C67 C68 C69 179.3(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C68 C69 C70 C71 1.1(5) . . . . ?
C68 C69 C70 O7 -175.1(3) . . . . ?
C73 O7 C70 C69 -77.0(4) . . . . ?
C73 O7 C70 C71 106.6(3) . . . . ?
C69 C70 C71 C72 -1.3(5) . . . . ?
O7 C70 C71 C72 175.0(3) . . . . ?
C68 C67 C72 C71 0.7(5) . . . . ?
C61 C67 C72 C71 -179.5(3) . . . . ?
C70 C71 C72 C67 0.4(5) . . . . ?
C77 N7 C73 O7 -177.8(2) . . . . ?
C77 N7 C73 C74 -0.1(4) . . . . ?
C70 O7 C73 N7 -1.7(4) . . . . ?
C70 O7 C73 C74 -179.6(2) . . . . ?
N7 C73 C74 C75 6.1(4) . . . . ?
O7 C73 C74 C75 -176.2(2) . . . . ?
N7 C73 C74 C78 -162.7(3) . . . . ?
O7 C73 C74 C78 15.1(4) . . . . ?
C79 N8 C75 C74 -38.0(4) . . . . ?
C80 N8 C75 C74 167.5(4) . . . . ?
C79 N8 C75 C76 143.0(3) . . . . ?
C80 N8 C75 C76 -11.4(5) . . . . ?
C73 C74 C75 N8 172.5(2) . . . . ?
C78 C74 C75 N8 -19.8(5) . . . . ?
C73 C74 C75 C76 -8.5(4) . . . . ?
C78 C74 C75 C76 159.2(3) . . . . ?
N8 C75 C76 C77 -175.1(3) . . . . ?
C74 C75 C76 C77 5.9(4) . . . . ?
C73 N7 C77 C76 -3.1(4) . . . . ?
C75 C76 C77 N7 0.1(5) . . . . ?
C75 C74 C78 O8 -3.2(6) . . . . ?
C73 C74 C78 O8 164.5(4) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.045

