# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_zy1_syn_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2057790'
loop_
_audit_author_name
_audit_author_address
'ming dong'
;Tianjin Normal University
China
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2022-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C348 H296 N12 O48'
_chemical_formula_weight         5413.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0139 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   65.655(6)
_cell_length_b                   65.655(6)
_cell_length_c                   18.9177(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     81546(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    14711
_cell_measurement_theta_min      1.353
_cell_measurement_theta_max      25.529

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.882
_exptl_crystal_F_000             22816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.77485
_diffrn_radiation_type           Synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'SSRF BL17B'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            317878
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.2024
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         25.529
_diffrn_reflns_theta_full        25.529
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14654
_reflns_number_gt                7630
_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.
 
 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-2014/7 (Sheldrick, 2014)'
_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)+(0.0800P)²+300.0000P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14654
_refine_ls_number_parameters     990
_refine_ls_number_restraints     1014
_refine_ls_R_factor_all          0.1756
_refine_ls_R_factor_gt           0.1171
_refine_ls_wR_factor_ref         0.2985
_refine_ls_wR_factor_gt          0.2802
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.63107(6) 0.90669(6) 0.0364(2) 0.0834(11) Uani 1 1 d . U . . .
N1 N 0.62706(7) 0.83351(7) -0.0387(3) 0.0799(12) Uani 1 1 d . U . . .
H1 H 0.6315 0.8318 0.0036 0.096 Uiso 1 1 calc R U . . .
C1 C 0.62858(12) 0.91686(10) 0.1021(3) 0.111(2) Uani 1 1 d . U . . .
H1A H 0.6223 0.9078 0.1355 0.166 Uiso 1 1 calc R U . . .
H1B H 0.6416 0.9211 0.1196 0.166 Uiso 1 1 calc R U . . .
H1C H 0.6201 0.9286 0.0956 0.166 Uiso 1 1 calc R U . . .
O2 O 0.66356(7) 0.96651(7) -0.0627(2) 0.1060(14) Uani 1 1 d . U . . .
N3 N 0.75640(7) 0.89076(8) -0.0850(3) 0.0932(14) Uani 1 1 d . U . . .
H3 H 0.7485 0.8811 -0.0987 0.112 Uiso 1 1 calc R U . . .
C2 C 0.66481(15) 0.97520(12) 0.0050(4) 0.152(3) Uani 1 1 d . U . . .
H2A H 0.6704 0.9887 0.0015 0.228 Uiso 1 1 calc R U . . .
H2B H 0.6515 0.9759 0.0254 0.228 Uiso 1 1 calc R U . . .
H2C H 0.6734 0.9670 0.0343 0.228 Uiso 1 1 calc R U . . .
C3 C 0.63979(8) 0.91728(9) -0.0180(3) 0.0736(14) Uani 1 1 d . U . . .
O3 O 0.61356(8) 0.70036(7) -0.1010(3) 0.1310(17) Uani 1 1 d . U . . .
O4 O 0.58415(8) 0.76452(7) -0.0297(3) 0.1291(17) Uani 1 1 d . U . . .
C4 C 0.63983(8) 0.90770(8) -0.0846(3) 0.0721(13) Uani 1 1 d . U . . .
C5 C 0.64813(8) 0.91925(9) -0.1402(3) 0.0777(15) Uani 1 1 d . U . . .
H5 H 0.6485 0.9133 -0.1849 0.093 Uiso 1 1 calc R U . . .
O5 O 0.61584(7) 0.71808(7) -0.3173(3) 0.1123(14) Uani 1 1 d . U . . .
C6 C 0.65583(9) 0.93884(9) -0.1334(3) 0.0790(14) Uani 1 1 d . U . . .
O6 O 0.66594(8) 0.75656(8) -0.4484(3) 0.1219(16) Uani 1 1 d . U . . .
C7 C 0.65581(9) 0.94708(9) -0.0667(3) 0.0796(15) Uani 1 1 d . U . . .
O7 O 0.81527(8) 0.82314(7) -0.3282(3) 0.1285(17) Uani 1 1 d . U . . .
C8 C 0.64793(8) 0.93670(9) -0.0094(3) 0.0790(15) Uani 1 1 d . U . . .
H8 H 0.6481 0.9427 0.0351 0.095 Uiso 1 1 calc R U . . .
O8 O 0.85676(6) 0.82513(6) -0.1156(3) 0.1013(13) Uani 1 1 d . U . . .
C10 C 0.62161(9) 0.88415(9) -0.1655(3) 0.0831(16) Uani 1 1 d . U . . .
H10 H 0.6197 0.8952 -0.1957 0.100 Uiso 1 1 calc R U . . .
O10 O 0.81419(8) 0.86599(9) 0.1548(3) 0.1239(16) Uani 1 1 d . U . . .
C9 C 0.63140(8) 0.88743(8) -0.0996(3) 0.0731(14) Uani 1 1 d . U . . .
O9 O 0.83421(7) 0.79686(8) 0.1013(3) 0.1146(15) Uani 1 1 d . U . . .
C11 C 0.61499(9) 0.86572(9) -0.1859(3) 0.0861(16) Uani 1 1 d . U . . .
H11 H 0.6088 0.8641 -0.2298 0.103 Uiso 1 1 calc R U . . .
O11 O 0.67431(8) 0.97636(9) -0.2991(3) 0.150(2) Uani 1 1 d . U . . .
C12 C 0.61745(8) 0.84909(8) -0.1408(3) 0.0745(14) Uani 1 1 d . U . . .
O12 O 0.74620(10) 0.96968(12) -0.2428(4) 0.189(3) Uani 1 1 d . U . . .
C14 C 0.63366(8) 0.87110(8) -0.0540(3) 0.0742(14) Uani 1 1 d . U . . .
H14 H 0.6398 0.8727 -0.0100 0.089 Uiso 1 1 calc R U . . .
C13 C 0.62646(8) 0.85210(8) -0.0758(3) 0.0733(14) Uani 1 1 d . U . . .
C15 C 0.61261(9) 0.82745(9) -0.1449(3) 0.0831(15) Uani 1 1 d . U . . .
C17 C 0.60239(10) 0.79443(10) -0.1861(4) 0.0983(18) Uani 1 1 d . U . . .
H17 H 0.5966 0.7861 -0.2206 0.118 Uiso 1 1 calc R U . . .
C16 C 0.60400(9) 0.81515(10) -0.1985(4) 0.0944(17) Uani 1 1 d . U . . .
H16 H 0.5996 0.8208 -0.2408 0.113 Uiso 1 1 calc R U . . .
C18 C 0.60907(9) 0.78581(9) -0.1239(4) 0.0877(16) Uani 1 1 d . U . . .
C24 C 0.61132(12) 0.72074(10) -0.1052(4) 0.1057(18) Uani 1 1 d . U . . .
C23 C 0.62347(11) 0.73032(9) -0.1542(4) 0.0953(17) Uani 1 1 d . U . . .
C22 C 0.62177(10) 0.75147(9) -0.1592(4) 0.0925(17) Uani 1 1 d . U . . .
H22 H 0.6297 0.7582 -0.1927 0.111 Uiso 1 1 calc R U . . .
C21 C 0.60892(10) 0.76308(10) -0.1168(4) 0.0911(16) Uani 1 1 d . U . . .
C20 C 0.61907(8) 0.81839(9) -0.0828(3) 0.0760(14) Uani 1 1 d . U . . .
C19 C 0.61745(9) 0.79774(9) -0.0714(3) 0.0828(15) Uani 1 1 d . U . . .
H19 H 0.6219 0.7920 -0.0293 0.099 Uiso 1 1 calc R U . . .
C25 C 0.59809(12) 0.73147(11) -0.0638(4) 0.113(2) Uani 1 1 d . U . . .
H25 H 0.5898 0.7247 -0.0315 0.136 Uiso 1 1 calc R U . . .
C26 C 0.59713(11) 0.75250(11) -0.0702(4) 0.1074(19) Uani 1 1 d . U . . .
C27 C 0.56804(14) 0.75436(14) 0.0107(6) 0.174(4) Uani 1 1 d . U . . .
H27A H 0.5603 0.7644 0.0361 0.261 Uiso 1 1 calc R U . . .
H27B H 0.5593 0.7471 -0.0211 0.261 Uiso 1 1 calc R U . . .
H27C H 0.5740 0.7450 0.0435 0.261 Uiso 1 1 calc R U . . .
C28 C 0.60056(18) 0.68976(13) -0.0514(6) 0.201(5) Uani 1 1 d . U . . .
H28A H 0.6035 0.6754 -0.0529 0.301 Uiso 1 1 calc R U . . .
H28B H 0.6030 0.6948 -0.0045 0.301 Uiso 1 1 calc R U . . .
H28C H 0.5866 0.6920 -0.0637 0.301 Uiso 1 1 calc R U . . .
C29 C 0.63891(11) 0.71845(9) -0.1969(4) 0.0982(18) Uani 1 1 d . U . . .
H29A H 0.6507 0.7159 -0.1674 0.118 Uiso 1 1 calc R U . . .
H29B H 0.6331 0.7053 -0.2090 0.118 Uiso 1 1 calc R U . . .
C30 C 0.64590(11) 0.72869(9) -0.2642(4) 0.0956(17) Uani 1 1 d . U . . .
C31 C 0.66457(12) 0.73880(10) -0.2684(4) 0.112(2) Uani 1 1 d . U . . .
H31 H 0.6729 0.7391 -0.2286 0.134 Uiso 1 1 calc R U . . .
C32 C 0.67133(12) 0.74857(12) -0.3299(4) 0.1169(19) Uani 1 1 d . U . . .
C33 C 0.65856(12) 0.74777(11) -0.3894(4) 0.1053(18) Uani 1 1 d . U . . .
C35 C 0.63406(10) 0.72839(10) -0.3244(4) 0.0970(17) Uani 1 1 d . U . . .
C34 C 0.64042(10) 0.73774(10) -0.3868(4) 0.1000(18) Uani 1 1 d . U . . .
H34 H 0.6322 0.7371 -0.4268 0.120 Uiso 1 1 calc R U . . .
C36 C 0.60342(12) 0.71586(15) -0.3775(5) 0.154(3) Uani 1 1 d . U . . .
H36A H 0.5913 0.7084 -0.3651 0.231 Uiso 1 1 calc R U . . .
H36B H 0.5997 0.7291 -0.3951 0.231 Uiso 1 1 calc R U . . .
H36C H 0.6107 0.7085 -0.4134 0.231 Uiso 1 1 calc R U . . .
C37 C 0.65442(12) 0.75457(13) -0.5132(4) 0.128(3) Uani 1 1 d . U . . .
H37A H 0.6614 0.7615 -0.5507 0.192 Uiso 1 1 calc R U . . .
H37B H 0.6531 0.7404 -0.5250 0.192 Uiso 1 1 calc R U . . .
H37C H 0.6412 0.7605 -0.5069 0.192 Uiso 1 1 calc R U . . .
C51 C 0.80845(11) 0.80210(11) -0.1556(4) 0.112(2) Uani 1 1 d . U . . .
H51 H 0.7988 0.7942 -0.1325 0.134 Uiso 1 1 calc R U . . .
C50 C 0.80467(11) 0.80705(11) -0.2243(4) 0.1129(19) Uani 1 1 d . U . . .
C52 C 0.82554(10) 0.80787(9) -0.1170(4) 0.0929(17) Uani 1 1 d . U . . .
C53 C 0.83974(10) 0.81947(9) -0.1541(4) 0.0909(16) Uani 1 1 d . U . . .
C55 C 0.81913(12) 0.81863(11) -0.2590(4) 0.1097(19) Uani 1 1 d . U . . .
C54 C 0.83675(10) 0.82469(9) -0.2226(4) 0.0953(18) Uani 1 1 d . U . . .
H54 H 0.8465 0.8324 -0.2459 0.114 Uiso 1 1 calc R U . . .
C57 C 0.87260(10) 0.83480(12) -0.1536(4) 0.124(3) Uani 1 1 d . U . . .
H57A H 0.8835 0.8380 -0.1219 0.185 Uiso 1 1 calc R U . . .
H57B H 0.8775 0.8258 -0.1899 0.185 Uiso 1 1 calc R U . . .
H57C H 0.8675 0.8471 -0.1746 0.185 Uiso 1 1 calc R U . . .
C56 C 0.83072(15) 0.83489(14) -0.3666(5) 0.165(4) Uani 1 1 d . U . . .
H56A H 0.8263 0.8371 -0.4144 0.248 Uiso 1 1 calc R U . . .
H56B H 0.8327 0.8478 -0.3438 0.248 Uiso 1 1 calc R U . . .
H56C H 0.8433 0.8275 -0.3669 0.248 Uiso 1 1 calc R U . . .
C58 C 0.82812(10) 0.80220(10) -0.0409(3) 0.0957(17) Uani 1 1 d . U . . .
H58A H 0.8193 0.7907 -0.0308 0.115 Uiso 1 1 calc R U . . .
H58B H 0.8420 0.7977 -0.0338 0.115 Uiso 1 1 calc R U . . .
C59 C 0.82367(9) 0.81863(10) 0.0112(4) 0.0872(16) Uani 1 1 d . U . . .
C61 C 0.82494(10) 0.83139(12) 0.1313(4) 0.1022(19) Uani 1 1 d . U . . .
H61 H 0.8284 0.8295 0.1785 0.123 Uiso 1 1 calc R U . . .
C60 C 0.82748(10) 0.81561(12) 0.0827(4) 0.0964(17) Uani 1 1 d . U . . .
C68 C 0.81052(9) 0.89157(11) 0.0254(3) 0.0919(17) Uani 1 1 d . U . . .
H68 H 0.8224 0.8926 0.0517 0.110 Uiso 1 1 calc R U . . .
C67 C 0.80207(9) 0.87178(10) 0.0123(3) 0.0843(15) Uani 1 1 d . U . . .
C66 C 0.82469(13) 0.86649(15) 0.2208(4) 0.145(3) Uani 1 1 d . U . . .
H66A H 0.8209 0.8786 0.2463 0.218 Uiso 1 1 calc R U . . .
H66B H 0.8211 0.8547 0.2481 0.218 Uiso 1 1 calc R U . . .
H66C H 0.8391 0.8666 0.2125 0.218 Uiso 1 1 calc R U . . .
C65 C 0.83752(12) 0.79301(13) 0.1750(4) 0.132(3) Uani 1 1 d . U . . .
H65A H 0.8422 0.7793 0.1812 0.198 Uiso 1 1 calc R U . . .
H65B H 0.8476 0.8023 0.1928 0.198 Uiso 1 1 calc R U . . .
H65C H 0.8250 0.7948 0.2004 0.198 Uiso 1 1 calc R U . . .
C64 C 0.81554(8) 0.83709(10) -0.0083(3) 0.0845(16) Uani 1 1 d . U . . .
H64 H 0.8122 0.8390 -0.0556 0.101 Uiso 1 1 calc R U . . .
C63 C 0.81199(9) 0.85320(10) 0.0384(3) 0.0864(16) Uani 1 1 d . U . . .
C62 C 0.81733(10) 0.84981(12) 0.1089(4) 0.0961(17) Uani 1 1 d . U . . .
C71 C 0.77479(9) 0.88804(11) -0.0485(3) 0.0853(15) Uani 1 1 d . U . . .
C70 C 0.78319(9) 0.90763(10) -0.0366(3) 0.0864(16) Uani 1 1 d . U . . .
C69 C 0.80149(9) 0.90896(10) 0.0002(3) 0.0883(16) Uani 1 1 d . U . . .
H69 H 0.8076 0.9216 0.0078 0.106 Uiso 1 1 calc R U . . .
C79 C 0.72097(10) 0.95195(11) -0.1780(4) 0.1031(18) Uani 1 1 d . U . . .
C78 C 0.75299(9) 0.91111(11) -0.0954(3) 0.0904(16) Uani 1 1 d . U . . .
C77 C 0.73685(9) 0.92049(11) -0.1292(3) 0.0929(17) Uani 1 1 d . U . . .
H77 H 0.7260 0.9129 -0.1465 0.111 Uiso 1 1 calc R U . . .
C76 C 0.73740(10) 0.94158(12) -0.1366(4) 0.0964(17) Uani 1 1 d . U . . .
C75 C 0.75357(11) 0.95242(11) -0.1082(4) 0.1034(19) Uani 1 1 d . U . . .
H75 H 0.7536 0.9665 -0.1126 0.124 Uiso 1 1 calc R U . . .
C74 C 0.76951(10) 0.94319(11) -0.0738(4) 0.0991(18) Uani 1 1 d . U . . .
H74 H 0.7802 0.9509 -0.0559 0.119 Uiso 1 1 calc R U . . .
C73 C 0.76943(9) 0.92252(11) -0.0663(3) 0.0855(15) Uani 1 1 d . U . . .
C72 C 0.78400(9) 0.87063(10) -0.0252(3) 0.0870(16) Uani 1 1 d . U . . .
H72 H 0.7781 0.8580 -0.0345 0.104 Uiso 1 1 calc R U . . .
C81 C 0.71061(13) 0.97333(14) -0.2732(5) 0.145(3) Uani 1 1 d . U . . .
H81 H 0.7143 0.9821 -0.3098 0.174 Uiso 1 1 calc R U . . .
C80 C 0.72537(12) 0.96504(15) -0.2310(5) 0.143(2) Uani 1 1 d . U . . .
C86 C 0.75460(13) 0.97598(17) -0.2981(5) 0.171(4) Uani 1 1 d . U . . .
H86A H 0.7469 0.9782 -0.3386 0.205 Uiso 1 1 calc R U . . .
H86B H 0.7685 0.9784 -0.2987 0.205 Uiso 1 1 calc R U . . .
C87 C 0.66206(9) 0.95101(10) -0.1973(3) 0.0922(17) Uani 1 1 d . U . . .
H87A H 0.6548 0.9638 -0.1959 0.111 Uiso 1 1 calc R U . . .
H87B H 0.6574 0.9437 -0.2389 0.111 Uiso 1 1 calc R U . . .
C85 C 0.67878(15) 0.98952(17) -0.3584(5) 0.188(4) Uani 1 1 d . U . . .
H85A H 0.6663 0.9938 -0.3801 0.282 Uiso 1 1 calc R U . . .
H85B H 0.6862 1.0012 -0.3422 0.282 Uiso 1 1 calc R U . . .
H85C H 0.6869 0.9822 -0.3923 0.282 Uiso 1 1 calc R U . . .
C84 C 0.70038(10) 0.94741(10) -0.1681(3) 0.0949(17) Uani 1 1 d . U . . .
H84 H 0.6970 0.9382 -0.1328 0.114 Uiso 1 1 calc R U . . .
C83 C 0.68473(10) 0.95583(11) -0.2076(4) 0.0982(17) Uani 1 1 d . U . . .
C82 C 0.69025(12) 0.96881(13) -0.2619(4) 0.127(2) Uani 1 1 d . U . . .
C38 C 0.69630(9) 0.75302(12) -0.3391(5) 0.096(2) Uani 0.531(3) 1 d DG U P A 1
C39 C 0.70811(11) 0.74953(11) -0.3989(4) 0.097(3) Uani 0.531(3) 1 d DG U P A 1
H39 H 0.7027 0.7425 -0.4371 0.117 Uiso 0.531(3) 1 calc R U P A 1
C40 C 0.72806(11) 0.75657(12) -0.4015(4) 0.098(3) Uani 0.531(3) 1 d DG U P A 1
H40 H 0.7360 0.7542 -0.4415 0.118 Uiso 0.531(3) 1 calc R U P A 1
C41 C 0.73620(9) 0.76711(12) -0.3444(5) 0.090(2) Uani 0.531(3) 1 d DG U P A 1
C42 C 0.72439(12) 0.77060(12) -0.2846(4) 0.089(2) Uani 0.531(3) 1 d DG U P A 1
C43 C 0.70444(12) 0.76356(13) -0.2820(4) 0.094(2) Uani 0.531(3) 1 d DG U P A 1
H43 H 0.6965 0.7659 -0.2420 0.113 Uiso 0.531(3) 1 calc R U P A 1
N2 N 0.73494(12) 0.78148(15) -0.2344(5) 0.0914(19) Uani 0.531(3) 1 d D U P A 1
H2 H 0.7303 0.7856 -0.1942 0.110 Uiso 0.531(3) 1 calc R U P A 1
C44 C 0.75626(9) 0.77645(11) -0.3284(4) 0.090(2) Uani 0.531(3) 1 d DG U P A 1
C45 C 0.77468(11) 0.77761(11) -0.3644(4) 0.095(3) Uani 0.531(3) 1 d DG U P A 1
H45 H 0.7758 0.7721 -0.4096 0.114 Uiso 0.531(3) 1 calc R U P A 1
C46 C 0.79137(9) 0.78695(12) -0.3329(4) 0.094(3) Uani 0.531(3) 1 d DG U P A 1
H46 H 0.8037 0.7877 -0.3570 0.112 Uiso 0.531(3) 1 calc R U P A 1
C47 C 0.78964(10) 0.79514(11) -0.2654(4) 0.094(2) Uani 0.531(3) 1 d DG U P A 1
C48 C 0.77121(12) 0.79398(12) -0.2294(4) 0.091(2) Uani 0.531(3) 1 d DG U P A 1
H48 H 0.7701 0.7995 -0.1842 0.109 Uiso 0.531(3) 1 calc R U P A 1
C49 C 0.75452(9) 0.78464(12) -0.2609(4) 0.089(2) Uani 0.531(3) 1 d DG U P A 1
C38A C 0.68609(11) 0.76540(12) -0.3225(5) 0.095(2) Uani 0.469(3) 1 d DG U P A 2
C39A C 0.68569(10) 0.78489(13) -0.3511(5) 0.095(3) Uani 0.469(3) 1 d DG U P A 2
H39A H 0.6741 0.7895 -0.3747 0.114 Uiso 0.469(3) 1 calc R U P A 2
C40A C 0.70256(12) 0.79754(10) -0.3445(5) 0.095(3) Uani 0.469(3) 1 d DG U P A 2
H40A H 0.7023 0.8106 -0.3637 0.114 Uiso 0.469(3) 1 calc R U P A 2
C41A C 0.71982(11) 0.79071(12) -0.3093(5) 0.088(2) Uani 0.469(3) 1 d DG U P A 2
C42A C 0.72022(11) 0.77122(13) -0.2806(5) 0.087(2) Uani 0.469(3) 1 d DG U P A 2
C43A C 0.70336(14) 0.75857(11) -0.2872(5) 0.092(2) Uani 0.469(3) 1 d DG U P A 2
H43A H 0.7036 0.7455 -0.2680 0.111 Uiso 0.469(3) 1 calc R U P A 2
N2A N 0.73861(14) 0.76732(15) -0.2493(6) 0.090(2) Uani 0.469(3) 1 d D U P A 2
H2A1 H 0.7421 0.7563 -0.2281 0.108 Uiso 0.469(3) 1 calc R U P A 2
C44A C 0.74035(10) 0.79959(13) -0.2965(5) 0.090(2) Uani 0.469(3) 1 d DG U P A 2
C45A C 0.74975(12) 0.81805(11) -0.3118(5) 0.097(3) Uani 0.469(3) 1 d DG U P A 2
H45A H 0.7428 0.8279 -0.3374 0.117 Uiso 0.469(3) 1 calc R U P A 2
C46A C 0.76953(13) 0.82170(11) -0.2889(5) 0.102(3) Uani 0.469(3) 1 d DG U P A 2
H46A H 0.7758 0.8340 -0.2992 0.122 Uiso 0.469(3) 1 calc R U P A 2
C47A C 0.77991(10) 0.80690(14) -0.2507(5) 0.098(2) Uani 0.469(3) 1 d DG U P A 2
C48A C 0.77052(13) 0.78845(12) -0.2354(5) 0.092(2) Uani 0.469(3) 1 d DG U P A 2
H48A H 0.7775 0.7785 -0.2098 0.110 Uiso 0.469(3) 1 calc R U P A 2
C49A C 0.75073(13) 0.78479(11) -0.2583(6) 0.091(2) Uani 0.469(3) 1 d DG U P A 2


_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 C3 1.368(6) . ?
O1 C1 1.420(7) . ?
N1 C20 1.399(7) . ?
N1 C13 1.409(7) . ?
N1 H1 0.8600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O2 C7 1.376(7) . ?
O2 C2 1.405(8) . ?
N3 C78 1.369(8) . ?
N3 C71 1.402(7) . ?
N3 H3 0.8600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C8 1.392(7) . ?
C3 C4 1.408(7) . ?
O3 C24 1.348(7) . ?
O3 C28 1.447(9) . ?
O4 C26 1.392(8) . ?
O4 C27 1.465(9) . ?
C4 C5 1.407(7) . ?
C4 C9 1.469(7) . ?
C5 C6 1.388(8) . ?
C5 H5 0.9300 . ?
O5 C35 1.381(7) . ?
O5 C36 1.408(9) . ?
C6 C7 1.373(8) . ?
C6 C87 1.505(8) . ?
O6 C33 1.348(8) . ?
O6 C37 1.446(8) . ?
C7 C8 1.380(8) . ?
O7 C55 1.365(8) . ?
O7 C56 1.467(9) . ?
C8 H8 0.9300 . ?
O8 C53 1.384(7) . ?
O8 C57 1.414(7) . ?
C10 C11 1.342(8) . ?
C10 C9 1.419(8) . ?
C10 H10 0.9300 . ?
O10 C62 1.388(8) . ?
O10 C66 1.427(8) . ?
C9 C14 1.385(7) . ?
O9 C60 1.355(8) . ?
O9 C65 1.434(8) . ?
C11 C12 1.396(8) . ?
C11 H11 0.9300 . ?
O11 C82 1.354(8) . ?
O11 C85 1.446(9) . ?
C12 C13 1.380(7) . ?
C12 C15 1.458(8) . ?
O12 C86 1.254(9) . ?
O12 C80 1.419(9) . ?
C14 C13 1.396(7) . ?
C14 H14 0.9300 . ?
C15 C20 1.385(8) . ?
C15 C16 1.414(8) . ?
C17 C18 1.378(9) . ?
C17 C16 1.385(8) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.379(8) . ?
C18 C21 1.498(8) . ?
C24 C25 1.365(9) . ?
C24 C23 1.376(9) . ?
C23 C22 1.396(8) . ?
C23 C29 1.512(8) . ?
C22 C21 1.391(8) . ?
C22 H22 0.9300 . ?
C21 C26 1.362(9) . ?
C20 C19 1.377(7) . ?
C19 H19 0.9300 . ?
C25 C26 1.388(9) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.511(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.379(9) . ?
C30 C31 1.396(9) . ?
C31 C32 1.400(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.404(9) . ?
C32 C38A 1.477(9) . ?
C32 C38 1.675(9) . ?
C33 C34 1.362(9) . ?
C35 C34 1.394(9) . ?
C34 H34 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C51 C50 1.363(9) . ?
C51 C52 1.391(9) . ?
C51 H51 0.9300 . ?
C50 C55 1.383(9) . ?
C50 C47 1.480(8) . ?
C50 C47A 1.700(9) . ?
C52 C53 1.394(8) . ?
C52 C58 1.497(9) . ?
C53 C54 1.355(9) . ?
C55 C54 1.404(9) . ?
C54 H54 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C58 C59 1.489(9) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.375(8) . ?
C59 C60 1.391(9) . ?
C61 C62 1.376(9) . ?
C61 C60 1.395(9) . ?
C61 H61 0.9300 . ?
C68 C69 1.372(8) . ?
C68 C67 1.435(8) . ?
C68 H68 0.9300 . ?
C67 C72 1.384(8) . ?
C67 C63 1.468(8) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C64 C63 1.397(8) . ?
C64 H64 0.9300 . ?
C63 C62 1.397(9) . ?
C71 C72 1.366(8) . ?
C71 C70 1.418(8) . ?
C70 C69 1.392(8) . ?
C70 C73 1.445(8) . ?
C69 H69 0.9300 . ?
C79 C80 1.351(9) . ?
C79 C84 1.397(8) . ?
C79 C76 1.497(9) . ?
C78 C77 1.383(8) . ?
C78 C73 1.424(8) . ?
C77 C76 1.392(9) . ?
C77 H77 0.9300 . ?
C76 C75 1.386(9) . ?
C75 C74 1.373(9) . ?
C75 H75 0.9300 . ?
C74 C73 1.364(9) . ?
C74 H74 0.9300 . ?
C72 H72 0.9300 . ?
C81 C80 1.368(10) . ?
C81 C82 1.386(10) . ?
C81 H81 0.9300 . ?
C86 H86A 0.9300 . ?
C86 H86B 0.9300 . ?
C87 C83 1.534(8) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C84 C83 1.386(8) . ?
C84 H84 0.9300 . ?
C83 C82 1.384(9) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 C44 1.484(7) . ?
C42 N2 1.376(9) . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
N2 C49 1.396(9) . ?
N2 H2 0.8600 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 H48 0.9300 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9300 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9300 . ?
C41A C42A 1.3900 . ?
C41A C44A 1.488(7) . ?
C42A N2A 1.369(10) . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9300 . ?
N2A C49A 1.407(10) . ?
N2A H2A1 0.8600 . ?
C44A C45A 1.3900 . ?
C44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9300 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9300 . ?
C47A C48A 1.3900 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9300 . ?

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
C3 O1 C1 117.9(4) . . ?
C20 N1 C13 107.9(5) . . ?
C20 N1 H1 126.0 . . ?
C13 N1 H1 126.0 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 O2 C2 116.6(5) . . ?
C78 N3 C71 109.6(5) . . ?
C78 N3 H3 125.2 . . ?
C71 N3 H3 125.2 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C8 122.6(5) . . ?
O1 C3 C4 116.5(5) . . ?
C8 C3 C4 120.9(5) . . ?
C24 O3 C28 116.8(6) . . ?
C26 O4 C27 118.1(6) . . ?
C5 C4 C3 115.4(5) . . ?
C5 C4 C9 119.3(5) . . ?
C3 C4 C9 125.2(5) . . ?
C6 C5 C4 124.9(6) . . ?
C6 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C35 O5 C36 118.3(6) . . ?
C7 C6 C5 116.7(6) . . ?
C7 C6 C87 121.9(6) . . ?
C5 C6 C87 121.1(6) . . ?
C33 O6 C37 118.4(5) . . ?
C6 C7 O2 114.5(5) . . ?
C6 C7 C8 121.8(6) . . ?
O2 C7 C8 123.6(6) . . ?
C55 O7 C56 117.4(6) . . ?
C7 C8 C3 120.3(6) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C53 O8 C57 116.6(6) . . ?
C11 C10 C9 122.5(6) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C62 O10 C66 119.6(6) . . ?
C14 C9 C10 118.6(5) . . ?
C14 C9 C4 122.7(5) . . ?
C10 C9 C4 118.6(5) . . ?
C60 O9 C65 117.5(6) . . ?
C10 C11 C12 119.5(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C82 O11 C85 117.7(6) . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 C15 106.3(5) . . ?
C11 C12 C15 134.8(6) . . ?
C86 O12 C80 128.7(8) . . ?
C9 C14 C13 118.1(5) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C12 C13 C14 122.5(5) . . ?
C12 C13 N1 109.4(5) . . ?
C14 C13 N1 128.2(5) . . ?
C20 C15 C16 119.0(6) . . ?
C20 C15 C12 107.9(5) . . ?
C16 C15 C12 133.0(6) . . ?
C18 C17 C16 121.6(6) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C16 C15 118.1(6) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 C21 118.9(6) . . ?
C19 C18 C21 120.3(6) . . ?
O3 C24 C25 123.2(7) . . ?
O3 C24 C23 115.5(7) . . ?
C25 C24 C23 121.3(6) . . ?
C24 C23 C22 117.0(6) . . ?
C24 C23 C29 120.8(6) . . ?
C22 C23 C29 122.0(6) . . ?
C21 C22 C23 123.7(6) . . ?
C21 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C26 C21 C22 115.9(6) . . ?
C26 C21 C18 124.7(6) . . ?
C22 C21 C18 119.3(6) . . ?
C19 C20 C15 122.1(6) . . ?
C19 C20 N1 129.4(6) . . ?
C15 C20 N1 108.4(5) . . ?
C20 C19 C18 118.6(6) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 122.6(7) . . ?
C21 C26 O4 114.5(6) . . ?
C25 C26 O4 122.9(7) . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C23 115.1(6) . . ?
C30 C29 H29A 108.5 . . ?
C23 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C23 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C35 C30 C31 117.0(7) . . ?
C35 C30 C29 121.2(6) . . ?
C31 C30 C29 121.8(7) . . ?
C30 C31 C32 122.9(7) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 117.4(7) . . ?
C31 C32 C38A 118.1(7) . . ?
C33 C32 C38A 119.7(7) . . ?
C31 C32 C38 118.5(7) . . ?
C33 C32 C38 120.5(7) . . ?
O6 C33 C34 123.4(7) . . ?
O6 C33 C32 115.7(6) . . ?
C34 C33 C32 120.8(7) . . ?
C30 C35 O5 114.5(7) . . ?
C30 C35 C34 121.6(7) . . ?
O5 C35 C34 123.9(7) . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 H37A 109.5 . . ?
O6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C51 C52 125.7(7) . . ?
C50 C51 H51 117.2 . . ?
C52 C51 H51 117.2 . . ?
C51 C50 C55 117.3(7) . . ?
C51 C50 C47 119.8(6) . . ?
C55 C50 C47 119.9(7) . . ?
C51 C50 C47A 116.9(7) . . ?
C55 C50 C47A 121.4(7) . . ?
C51 C52 C53 115.1(6) . . ?
C51 C52 C58 121.9(6) . . ?
C53 C52 C58 123.0(6) . . ?
C54 C53 O8 123.5(6) . . ?
C54 C53 C52 121.6(6) . . ?
O8 C53 C52 114.9(6) . . ?
O7 C55 C50 116.6(7) . . ?
O7 C55 C54 124.2(7) . . ?
C50 C55 C54 119.2(7) . . ?
C53 C54 C55 121.2(7) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
O8 C57 H57A 109.5 . . ?
O8 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O8 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C58 C52 115.7(6) . . ?
C59 C58 H58A 108.4 . . ?
C52 C58 H58A 108.4 . . ?
C59 C58 H58B 108.4 . . ?
C52 C58 H58B 108.4 . . ?
H58A C58 H58B 107.4 . . ?
C64 C59 C60 117.1(7) . . ?
C64 C59 C58 122.5(6) . . ?
C60 C59 C58 120.3(6) . . ?
C62 C61 C60 119.6(7) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
O9 C60 C59 116.2(7) . . ?
O9 C60 C61 122.9(7) . . ?
C59 C60 C61 120.9(7) . . ?
C69 C68 C67 121.8(6) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C72 C67 C68 118.0(6) . . ?
C72 C67 C63 120.5(6) . . ?
C68 C67 C63 121.5(6) . . ?
O10 C66 H66A 109.5 . . ?
O10 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O10 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O9 C65 H65A 109.5 . . ?
O9 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O9 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59 C64 C63 124.3(6) . . ?
C59 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C62 C63 C64 116.1(6) . . ?
C62 C63 C67 124.4(6) . . ?
C64 C63 C67 119.3(6) . . ?
C61 C62 O10 122.3(7) . . ?
C61 C62 C63 121.7(7) . . ?
O10 C62 C63 116.0(7) . . ?
C72 C71 N3 130.3(6) . . ?
C72 C71 C70 122.4(6) . . ?
N3 C71 C70 107.3(6) . . ?
C69 C70 C71 118.2(6) . . ?
C69 C70 C73 133.8(6) . . ?
C71 C70 C73 108.0(6) . . ?
C68 C69 C70 119.6(6) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C80 C79 C84 116.2(7) . . ?
C80 C79 C76 121.6(7) . . ?
C84 C79 C76 122.0(6) . . ?
N3 C78 C77 128.8(6) . . ?
N3 C78 C73 109.5(6) . . ?
C77 C78 C73 121.7(7) . . ?
C78 C77 C76 118.0(6) . . ?
C78 C77 H77 121.0 . . ?
C76 C77 H77 121.0 . . ?
C75 C76 C77 119.5(7) . . ?
C75 C76 C79 121.4(7) . . ?
C77 C76 C79 119.1(7) . . ?
C74 C75 C76 122.7(7) . . ?
C74 C75 H75 118.6 . . ?
C76 C75 H75 118.6 . . ?
C73 C74 C75 119.0(7) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C74 C73 C78 119.1(6) . . ?
C74 C73 C70 135.3(6) . . ?
C78 C73 C70 105.5(6) . . ?
C71 C72 C67 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C80 C81 C82 120.5(7) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C79 C80 C81 122.3(8) . . ?
C79 C80 O12 117.3(8) . . ?
C81 C80 O12 120.4(7) . . ?
O12 C86 H86A 120.0 . . ?
O12 C86 H86B 120.0 . . ?
H86A C86 H86B 120.0 . . ?
C6 C87 C83 118.4(5) . . ?
C6 C87 H87A 107.7 . . ?
C83 C87 H87A 107.7 . . ?
C6 C87 H87B 107.7 . . ?
C83 C87 H87B 107.7 . . ?
H87A C87 H87B 107.1 . . ?
O11 C85 H85A 109.5 . . ?
O11 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O11 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C84 C79 124.1(6) . . ?
C83 C84 H84 118.0 . . ?
C79 C84 H84 118.0 . . ?
C82 C83 C84 116.9(6) . . ?
C82 C83 C87 118.4(6) . . ?
C84 C83 C87 124.7(6) . . ?
O11 C82 C83 114.1(7) . . ?
O11 C82 C81 125.9(7) . . ?
C83 C82 C81 119.9(7) . . ?
C39 C38 C43 120.0 . . ?
C39 C38 C32 127.0(6) . . ?
C43 C38 C32 112.5(6) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C44 105.2(6) . . ?
C40 C41 C44 134.8(6) . . ?
N2 C42 C41 111.5(7) . . ?
N2 C42 C43 128.5(7) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C42 N2 C49 107.0(8) . . ?
C42 N2 H2 126.5 . . ?
C49 N2 H2 126.5 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C41 134.1(6) . . ?
C49 C44 C41 105.9(6) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C50 110.6(6) . . ?
C46 C47 C50 129.2(6) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 N2 129.6(6) . . ?
C44 C49 N2 110.4(6) . . ?
C39A C38A C43A 120.0 . . ?
C39A C38A C32 129.7(6) . . ?
C43A C38A C32 109.8(6) . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A C44A 133.6(6) . . ?
C42A C41A C44A 106.3(6) . . ?
N2A C42A C41A 111.0(7) . . ?
N2A C42A C43A 129.0(7) . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C38A C43A H43A 120.0 . . ?
C42A N2A C49A 107.1(8) . . ?
C42A N2A H2A1 126.4 . . ?
C49A N2A H2A1 126.4 . . ?
C45A C44A C49A 120.0 . . ?
C45A C44A C41A 135.2(6) . . ?
C49A C44A C41A 104.7(6) . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A C50 128.1(6) . . ?
C48A C47A C50 111.6(6) . . ?
C49A C48A C47A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A C49A C44A 120.0 . . ?
C48A C49A N2A 129.2(7) . . ?
C44A C49A N2A 110.8(7) . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.081



