# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_SQ201031_1_a
_database_code_depnum_ccdc_archive 'CCDC 2041856'
loop_
_audit_author_name
_audit_author_address
'Qiang Sha'
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-08-02 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         'C34 H28 N2 O3'
_chemical_formula_sum            'C34 H28 N2 O3'
_chemical_formula_weight         512.58

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                   12.0614(8)
_cell_length_b                   13.7806(9)
_cell_length_c                   25.8567(17)
_cell_angle_alpha                77.467(2)
_cell_angle_beta                 77.052(2)
_cell_angle_gamma                86.513(2)
_cell_volume                     4088.3(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      4.573
_cell_measurement_theta_max      51.584

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            64708
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             18839
_reflns_number_gt                9102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0616P)²+0.8082P] 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         18839
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1766
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_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 0.35491(17) 0.66213(14) 0.19552(8) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.24130(17) 0.68770(14) 0.20171(8) 0.0381(5) Uani 1 1 d . . . . .
C3 C 0.20662(17) 0.72443(14) 0.25120(8) 0.0385(5) Uani 1 1 d . . . . .
C4 C 0.30217(17) 0.72004(14) 0.27237(8) 0.0368(5) Uani 1 1 d . . . . .
C5 C 0.22489(18) 0.82909(15) 0.33054(9) 0.0443(5) Uani 1 1 d . . . . .
H5 H 0.225815 0.840585 0.366540 0.053 Uiso 1 1 calc R U . . .
C6 C 0.10835(18) 0.78925(17) 0.33310(9) 0.0513(6) Uani 1 1 d . . . . .
H6A H 0.090613 0.734898 0.364410 0.062 Uiso 1 1 calc R U . . .
H6B H 0.051948 0.841412 0.338541 0.062 Uiso 1 1 calc R U . . .
C7 C 0.09820(19) 0.75264(16) 0.28307(9) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.50807(17) 0.67538(16) 0.24631(8) 0.0402(5) Uani 1 1 d . . . . .
C9 C 0.56230(19) 0.58473(17) 0.25478(9) 0.0524(6) Uani 1 1 d . . . . .
H9 H 0.524896 0.526897 0.256110 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6736(2) 0.5805(2) 0.26134(11) 0.0698(8) Uani 1 1 d . . . . .
H10 H 0.711154 0.519388 0.266908 0.084 Uiso 1 1 calc R U . . .
C11 C 0.7282(2) 0.6649(3) 0.25971(12) 0.0816(9) Uani 1 1 d . . . . .
H11 H 0.802616 0.661207 0.264522 0.098 Uiso 1 1 calc R U . . .
C12 C 0.6743(2) 0.7551(2) 0.25103(12) 0.0762(8) Uani 1 1 d . . . . .
H12 H 0.712240 0.812656 0.249759 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5632(2) 0.76118(18) 0.24409(10) 0.0564(6) Uani 1 1 d . . . . .
H13 H 0.526325 0.822533 0.238006 0.068 Uiso 1 1 calc R U . . .
C14 C 0.34203(16) 0.68087(15) 0.36258(8) 0.0392(5) Uani 1 1 d . . . . .
C15 C 0.32863(18) 0.58024(16) 0.36725(9) 0.0493(6) Uani 1 1 d . . . . .
H15 H 0.300556 0.557862 0.341290 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3570(2) 0.51251(18) 0.41068(10) 0.0616(7) Uani 1 1 d . . . . .
H16 H 0.349131 0.444770 0.413393 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3965(2) 0.5450(2) 0.44938(11) 0.0685(8) Uani 1 1 d . . . . .
H17 H 0.414514 0.499426 0.478663 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4097(2) 0.6444(2) 0.44509(10) 0.0683(7) Uani 1 1 d . . . . .
H18 H 0.435851 0.666352 0.471729 0.082 Uiso 1 1 calc R U . . .
C19 C 0.38435(19) 0.71254(18) 0.40147(9) 0.0538(6) Uani 1 1 d . . . . .
H19 H 0.395810 0.779908 0.398254 0.065 Uiso 1 1 calc R U . . .
C20 C 0.2560(2) 0.92601(16) 0.28960(9) 0.0489(6) Uani 1 1 d . . . . .
C21 C 0.1841(2) 0.97568(18) 0.25781(10) 0.0642(7) Uani 1 1 d . . . . .
H21 H 0.112483 0.950120 0.261394 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2166(3) 1.0626(2) 0.22083(12) 0.0882(10) Uani 1 1 d . . . . .
H22 H 0.166741 1.095413 0.199937 0.106 Uiso 1 1 calc R U . . .
C23 C 0.3213(4) 1.1009(2) 0.21461(14) 0.0959(11) Uani 1 1 d . . . . .
H23 H 0.343417 1.159047 0.189129 0.115 Uiso 1 1 calc R U . . .
C24 C 0.3938(3) 1.0534(2) 0.24606(15) 0.0921(10) Uani 1 1 d . . . . .
H24 H 0.465193 1.079592 0.242103 0.111 Uiso 1 1 calc R U . . .
C25 C 0.3611(2) 0.96643(18) 0.28380(11) 0.0675(7) Uani 1 1 d . . . . .
H25 H 0.410452 0.935062 0.305383 0.081 Uiso 1 1 calc R U . . .
C26 C 0.17751(19) 0.68643(17) 0.16001(10) 0.0486(6) Uani 1 1 d . . . . .
C27 C 0.0147(2) 0.7532(3) 0.12678(11) 0.0987(11) Uani 1 1 d . . . . .
H27A H -0.063180 0.768719 0.142929 0.118 Uiso 1 1 calc R U . . .
H27B H 0.015172 0.690233 0.115713 0.118 Uiso 1 1 calc R U . . .
C28 C 0.0578(2) 0.8320(2) 0.07873(11) 0.0687(8) Uani 1 1 d . U . . .
C29 C 0.0865(2) 0.8121(2) 0.02771(11) 0.0647(7) Uani 1 1 d . U . . .
H29 H 0.078075 0.748024 0.023143 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1277(2) 0.8855(2) -0.01698(12) 0.0741(8) Uani 1 1 d . U . . .
H30 H 0.145940 0.870352 -0.051274 0.089 Uiso 1 1 calc R U . . .
C31 C 0.1419(2) 0.9795(2) -0.01160(15) 0.0850(9) Uani 1 1 d . U . . .
H31 H 0.170422 1.028180 -0.042002 0.102 Uiso 1 1 calc R U . . .
C32 C 0.1148(3) 1.0019(3) 0.03775(18) 0.0945(10) Uani 1 1 d . U . . .
H32 H 0.124375 1.066461 0.041164 0.113 Uiso 1 1 calc R U . . .
C33 C 0.0727(2) 0.9302(3) 0.08383(15) 0.0911(10) Uani 1 1 d . U . . .
H33 H 0.054514 0.946780 0.117769 0.109 Uiso 1 1 calc R U . . .
C34 C 0.43604(18) 0.62718(16) 0.15097(8) 0.0485(6) Uani 1 1 d . . . . .
H34A H 0.400091 0.630239 0.121064 0.073 Uiso 1 1 calc R U . . .
H34B H 0.458845 0.559835 0.163636 0.073 Uiso 1 1 calc R U . . .
H34C H 0.501757 0.668821 0.139339 0.073 Uiso 1 1 calc R U . . .
N1 N 0.39220(13) 0.68238(11) 0.23927(6) 0.0362(4) Uani 1 1 d . . . . .
N2 N 0.31406(14) 0.75237(12) 0.31803(7) 0.0405(4) Uani 1 1 d . . . . .
O1 O 0.00421(14) 0.74556(13) 0.27388(7) 0.0719(5) Uani 1 1 d . . . . .
O2 O 0.08442(15) 0.74468(17) 0.16642(7) 0.0903(7) Uani 1 1 d . . . . .
O3 O 0.20359(16) 0.64353(13) 0.12350(7) 0.0707(5) Uani 1 1 d . . . . .
C35 C -0.00881(18) 0.35139(14) 0.47666(8) 0.0411(5) Uani 1 1 d . . . . .
C36 C 0.10244(18) 0.32314(14) 0.47633(9) 0.0426(5) Uani 1 1 d . . . . .
C37 C 0.14671(18) 0.28551(15) 0.42783(9) 0.0419(5) Uani 1 1 d . . . . .
C38 C 0.05861(18) 0.29233(14) 0.40124(8) 0.0403(5) Uani 1 1 d . . . . .
C39 C 0.14911(19) 0.18438(15) 0.34439(9) 0.0472(6) Uani 1 1 d . . . . .
H39 H 0.156634 0.174669 0.307315 0.057 Uiso 1 1 calc R U . . .
C40 C 0.26195(19) 0.22299(17) 0.34842(9) 0.0536(6) Uani 1 1 d . . . . .
H40A H 0.319414 0.171134 0.344537 0.064 Uiso 1 1 calc R U . . .
H40B H 0.284735 0.278888 0.318443 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2590(2) 0.25565(16) 0.40114(10) 0.0494(6) Uani 1 1 d . . . . .
C42 C -0.14823(18) 0.33710(17) 0.41897(8) 0.0442(5) Uani 1 1 d . . . . .
C43 C -0.2019(2) 0.42736(19) 0.40714(9) 0.0568(6) Uani 1 1 d . . . . .
H43 H -0.166230 0.485930 0.406097 0.068 Uiso 1 1 calc R U . . .
C44 C -0.3100(2) 0.4299(3) 0.39678(11) 0.0762(8) Uani 1 1 d . . . . .
H44 H -0.347305 0.490702 0.389315 0.091 Uiso 1 1 calc R U . . .
C45 C -0.3627(2) 0.3448(3) 0.39735(12) 0.0883(10) Uani 1 1 d . . . . .
H45 H -0.434861 0.347678 0.389802 0.106 Uiso 1 1 calc R U . . .
C46 C -0.3087(2) 0.2548(3) 0.40911(12) 0.0817(9) Uani 1 1 d . . . . .
H46 H -0.344354 0.196592 0.409606 0.098 Uiso 1 1 calc R U . . .
C47 C -0.2005(2) 0.25027(19) 0.42034(10) 0.0603(7) Uani 1 1 d . . . . .
H47 H -0.164068 0.189269 0.428662 0.072 Uiso 1 1 calc R U . . .
C48 C 0.02984(17) 0.32951(16) 0.30862(8) 0.0417(5) Uani 1 1 d . . . . .
C49 C 0.03342(18) 0.43125(17) 0.30434(9) 0.0505(6) Uani 1 1 d . . . . .
H49 H 0.057560 0.456249 0.330553 0.061 Uiso 1 1 calc R U . . .
C50 C 0.0011(2) 0.49567(19) 0.26113(11) 0.0624(7) Uani 1 1 d . . . . .
H50 H 0.002102 0.563923 0.258810 0.075 Uiso 1 1 calc R U . . .
C51 C -0.0321(2) 0.4598(2) 0.22186(11) 0.0679(8) Uani 1 1 d . . . . .
H51 H -0.053132 0.503489 0.192715 0.081 Uiso 1 1 calc R U . . .
C52 C -0.0344(2) 0.3592(2) 0.22547(10) 0.0645(7) Uani 1 1 d . . . . .
H52 H -0.056879 0.334762 0.198646 0.077 Uiso 1 1 calc R U . . .
C53 C -0.00353(18) 0.29390(18) 0.26871(9) 0.0518(6) Uani 1 1 d . . . . .
H53 H -0.005270 0.225740 0.270878 0.062 Uiso 1 1 calc R U . . .
C54 C 0.1112(2) 0.08692(16) 0.38318(9) 0.0520(6) Uani 1 1 d . . . . .
C55 C 0.1792(2) 0.03118(18) 0.41531(10) 0.0666(7) Uani 1 1 d . . . . .
H55 H 0.252013 0.052619 0.413191 0.080 Uiso 1 1 calc R U . . .
C56 C 0.1398(4) -0.0564(2) 0.45065(12) 0.0923(11) Uani 1 1 d . . . . .
H56 H 0.186548 -0.093496 0.471926 0.111 Uiso 1 1 calc R U . . .
C57 C 0.0331(4) -0.0887(2) 0.45462(14) 0.1010(13) Uani 1 1 d . . . . .
H57 H 0.006740 -0.146855 0.479118 0.121 Uiso 1 1 calc R U . . .
C58 C -0.0353(3) -0.0356(2) 0.42249(14) 0.0904(10) Uani 1 1 d . . . . .
H58 H -0.107571 -0.058173 0.424622 0.108 Uiso 1 1 calc R U . . .
C59 C 0.0036(2) 0.05195(19) 0.38685(11) 0.0668(7) Uani 1 1 d . . . . .
H59 H -0.042974 0.087789 0.365054 0.080 Uiso 1 1 calc R U . . .
C60 C 0.1533(2) 0.32384(17) 0.52261(10) 0.0525(6) Uani 1 1 d . . . . .
C61 C 0.2839(3) 0.2489(2) 0.57510(13) 0.0898(10) Uani 1 1 d . . . . .
H61A H 0.226311 0.246392 0.608240 0.108 Uiso 1 1 calc R U . . .
H61B H 0.328103 0.308524 0.568616 0.108 Uiso 1 1 calc R U . . .
C62 C 0.3589(3) 0.1600(2) 0.58072(14) 0.0754(8) Uani 1 1 d . . . . .
C63 C 0.3473(3) 0.0946(3) 0.62921(16) 0.1202(14) Uani 1 1 d . . . . .
H63 H 0.291195 0.106309 0.658413 0.144 Uiso 1 1 calc R U . . .
C64 C 0.4159(5) 0.0119(4) 0.6363(2) 0.163(3) Uani 1 1 d . . . . .
H64 H 0.405284 -0.032444 0.669617 0.196 Uiso 1 1 calc R U . . .
C65 C 0.4975(5) -0.0042(3) 0.5952(3) 0.150(2) Uani 1 1 d . . . . .
H65 H 0.543851 -0.060394 0.599864 0.180 Uiso 1 1 calc R U . . .
C66 C 0.5147(3) 0.0607(3) 0.5458(2) 0.1267(15) Uani 1 1 d . . . . .
H66 H 0.573180 0.049198 0.517482 0.152 Uiso 1 1 calc R U . . .
C67 C 0.4443(3) 0.1437(3) 0.53844(15) 0.0955(10) Uani 1 1 d . . . . .
H67 H 0.455025 0.188029 0.505068 0.115 Uiso 1 1 calc R U . . .
C68 C -0.0973(2) 0.38797(17) 0.51817(9) 0.0552(6) Uani 1 1 d . . . . .
H68A H -0.066427 0.389982 0.549047 0.083 Uiso 1 1 calc R U . . .
H68B H -0.161056 0.344057 0.529206 0.083 Uiso 1 1 calc R U . . .
H68C H -0.121812 0.453538 0.503101 0.083 Uiso 1 1 calc R U . . .
N3 N -0.03612(14) 0.33128(12) 0.43056(7) 0.0409(4) Uani 1 1 d . . . . .
N4 N 0.05864(14) 0.26116(12) 0.35392(7) 0.0433(4) Uani 1 1 d . . . . .
O4 O 0.34733(14) 0.25941(13) 0.41649(7) 0.0692(5) Uani 1 1 d . . . . .
O5 O 0.23030(14) 0.25117(12) 0.53004(7) 0.0662(5) Uani 1 1 d . . . . .
O6 O 0.12660(18) 0.37933(14) 0.55335(8) 0.0838(6) Uani 1 1 d . . . . .
C69 C 0.35054(17) 0.36368(14) 0.14053(8) 0.0378(5) Uani 1 1 d . . . . .
C70 C 0.46440(16) 0.33988(14) 0.13472(8) 0.0369(5) Uani 1 1 d . . . . .
C71 C 0.50045(16) 0.30126(14) 0.08609(8) 0.0381(5) Uani 1 1 d . . . . .
C72 C 0.40490(16) 0.30020(14) 0.06509(8) 0.0368(5) Uani 1 1 d . . . . .
C73 C 0.49474(17) 0.18951(16) 0.00956(9) 0.0437(5) Uani 1 1 d . . . . .
H73 H 0.494518 0.173997 -0.025653 0.052 Uiso 1 1 calc R U . . .
C74 C 0.60487(17) 0.24335(17) 0.00382(9) 0.0477(6) Uani 1 1 d . . . . .
H74A H 0.668558 0.198231 -0.003584 0.057 Uiso 1 1 calc R U . . .
H74B H 0.612373 0.298861 -0.027034 0.057 Uiso 1 1 calc R U . . .
C75 C 0.61084(18) 0.28168(15) 0.05361(9) 0.0428(5) Uani 1 1 d . . . . .
C76 C 0.19810(16) 0.34443(16) 0.09104(8) 0.0403(5) Uani 1 1 d . . . . .
C77 C 0.14502(19) 0.43520(18) 0.07914(9) 0.0530(6) Uani 1 1 d . . . . .
H77 H 0.182795 0.493775 0.075938 0.064 Uiso 1 1 calc R U . . .
C78 C 0.0340(2) 0.4378(2) 0.07199(11) 0.0720(8) Uani 1 1 d . . . . .
H78 H -0.002815 0.498741 0.063947 0.086 Uiso 1 1 calc R U . . .
C79 C -0.0216(2) 0.3522(3) 0.07662(12) 0.0814(9) Uani 1 1 d . . . . .
H79 H -0.095578 0.354800 0.071332 0.098 Uiso 1 1 calc R U . . .
C80 C 0.0318(2) 0.2621(2) 0.08909(12) 0.0803(9) Uani 1 1 d . . . . .
H80 H -0.006594 0.203659 0.092792 0.096 Uiso 1 1 calc R U . . .
C81 C 0.14224(19) 0.25776(18) 0.09618(10) 0.0577(6) Uani 1 1 d . . . . .
H81 H 0.178514 0.196640 0.104378 0.069 Uiso 1 1 calc R U . . .
C82 C 0.34713(16) 0.31111(16) -0.02124(8) 0.0400(5) Uani 1 1 d . . . . .
C83 C 0.34128(18) 0.41383(17) -0.03362(9) 0.0494(6) Uani 1 1 d . . . . .
H83 H 0.370199 0.450593 -0.013534 0.059 Uiso 1 1 calc R U . . .
C84 C 0.2923(2) 0.4617(2) -0.07599(10) 0.0646(7) Uani 1 1 d . . . . .
H84 H 0.287386 0.530775 -0.083927 0.078 Uiso 1 1 calc R U . . .
C85 C 0.2511(2) 0.4086(3) -0.10624(11) 0.0735(8) Uani 1 1 d . . . . .
H85 H 0.218222 0.441398 -0.134642 0.088 Uiso 1 1 calc R U . . .
C86 C 0.2582(2) 0.3069(2) -0.09467(11) 0.0689(8) Uani 1 1 d . . . . .
H86 H 0.231409 0.270674 -0.115685 0.083 Uiso 1 1 calc R U . . .
C87 C 0.30499(18) 0.25804(18) -0.05199(9) 0.0528(6) Uani 1 1 d . . . . .
H87 H 0.308175 0.188933 -0.043873 0.063 Uiso 1 1 calc R U . . .
C88 C 0.48010(18) 0.09261(15) 0.05167(9) 0.0426(5) Uani 1 1 d . . . . .
C89 C 0.5621(2) 0.05217(17) 0.07947(10) 0.0592(7) Uani 1 1 d . . . . .
H89 H 0.630637 0.084928 0.072759 0.071 Uiso 1 1 calc R U . . .
C90 C 0.5446(2) -0.03639(19) 0.11729(11) 0.0706(8) Uani 1 1 d . . . . .
H90 H 0.600935 -0.062120 0.135966 0.085 Uiso 1 1 calc R U . . .
C91 C 0.4456(3) -0.08607(18) 0.12734(11) 0.0680(7) Uani 1 1 d . . . . .
H91 H 0.433876 -0.145369 0.153011 0.082 Uiso 1 1 calc R U . . .
C92 C 0.3638(2) -0.04842(19) 0.09957(12) 0.0720(8) Uani 1 1 d . . . . .
H92 H 0.296281 -0.082527 0.105831 0.086 Uiso 1 1 calc R U . . .
C93 C 0.3810(2) 0.04022(18) 0.06218(11) 0.0634(7) Uani 1 1 d . . . . .
H93 H 0.324299 0.065303 0.043573 0.076 Uiso 1 1 calc R U . . .
C94 C 0.52565(18) 0.33749(16) 0.17790(10) 0.0452(5) Uani 1 1 d . . . . .
C95 C 0.6715(2) 0.2543(2) 0.21863(11) 0.0730(8) Uani 1 1 d . . . . .
H95A H 0.622659 0.251340 0.254272 0.088 Uiso 1 1 calc R U . . .
H95B H 0.720322 0.311517 0.210416 0.088 Uiso 1 1 calc R U . . .
C96 C 0.74243(19) 0.16109(18) 0.21821(10) 0.0543(6) Uani 1 1 d . . . . .
C97 C 0.7965(2) 0.1255(2) 0.26014(11) 0.0726(8) Uani 1 1 d . . . . .
H97 H 0.788178 0.159225 0.288291 0.087 Uiso 1 1 calc R U . . .
C98 C 0.8629(2) 0.0402(2) 0.26102(13) 0.0791(9) Uani 1 1 d . . . . .
H98 H 0.899425 0.017567 0.289553 0.095 Uiso 1 1 calc R U . . .
C99 C 0.8755(2) -0.0111(2) 0.22049(12) 0.0737(8) Uani 1 1 d . . . . .
H99 H 0.919873 -0.068756 0.221245 0.088 Uiso 1 1 calc R U . . .
C100 C 0.8218(2) 0.0239(2) 0.17870(12) 0.0836(9) Uani 1 1 d . . . . .
H100 H 0.829816 -0.010334 0.150751 0.100 Uiso 1 1 calc R U . . .
C101 C 0.7558(2) 0.1092(2) 0.17755(11) 0.0754(8) Uani 1 1 d . . . . .
H101 H 0.719861 0.131915 0.148804 0.090 Uiso 1 1 calc R U . . .
C102 C 0.26888(18) 0.39862(17) 0.18483(9) 0.0498(6) Uani 1 1 d . . . . .
H10A H 0.306710 0.402508 0.213261 0.075 Uiso 1 1 calc R U . . .
H10B H 0.207107 0.352854 0.198947 0.075 Uiso 1 1 calc R U . . .
H10C H 0.239864 0.463181 0.171034 0.075 Uiso 1 1 calc R U . . .
N5 N 0.31396(13) 0.33888(12) 0.09761(7) 0.0376(4) Uani 1 1 d . . . . .
N6 N 0.39640(14) 0.25844(12) 0.02236(7) 0.0407(4) Uani 1 1 d . . . . .
O7 O 0.70239(12) 0.29853(12) 0.06285(7) 0.0609(4) Uani 1 1 d . . . . .
O8 O 0.60399(13) 0.26378(12) 0.17896(7) 0.0595(4) Uani 1 1 d . . . . .
O9 O 0.50830(16) 0.38907(13) 0.21053(8) 0.0765(6) Uani 1 1 d . . . . .


_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 C2 1.377(3) . ?
C1 N1 1.393(2) . ?
C1 C34 1.482(3) . ?
C2 C3 1.444(3) . ?
C2 C26 1.462(3) . ?
C3 C4 1.375(3) . ?
C3 C7 1.461(3) . ?
C4 N1 1.374(2) . ?
C4 N2 1.387(2) . ?
C5 N2 1.494(2) . ?
C5 C20 1.521(3) . ?
C5 C6 1.523(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.518(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.223(2) . ?
C8 C9 1.372(3) . ?
C8 C13 1.375(3) . ?
C8 N1 1.444(2) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.382(3) . ?
C14 C19 1.382(3) . ?
C14 N2 1.433(2) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.378(3) . ?
C20 C25 1.381(3) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O3 1.194(3) . ?
C26 O2 1.341(3) . ?
C27 O2 1.447(3) . ?
C27 C28 1.479(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.370(3) . ?
C28 C33 1.414(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.342(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.373(3) . ?
C35 N3 1.392(3) . ?
C35 C68 1.484(3) . ?
C36 C37 1.441(3) . ?
C36 C60 1.463(3) . ?
C37 C38 1.378(3) . ?
C37 C41 1.454(3) . ?
C38 N3 1.372(2) . ?
C38 N4 1.382(3) . ?
C39 N4 1.491(3) . ?
C39 C54 1.518(3) . ?
C39 C40 1.524(3) . ?
C39 H39 0.9800 . ?
C40 C41 1.518(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O4 1.225(3) . ?
C42 C43 1.373(3) . ?
C42 C47 1.376(3) . ?
C42 N3 1.443(3) . ?
C43 C44 1.386(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C53 1.378(3) . ?
C48 C49 1.385(3) . ?
C48 N4 1.429(3) . ?
C49 C50 1.382(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.364(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.371(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(3) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.380(3) . ?
C54 C59 1.388(3) . ?
C55 C56 1.383(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.362(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.370(5) . ?
C57 H57 0.9300 . ?
C58 C59 1.384(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 O6 1.200(3) . ?
C60 O5 1.337(3) . ?
C61 O5 1.447(3) . ?
C61 C62 1.480(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.360(4) . ?
C62 C67 1.371(4) . ?
C63 C64 1.371(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.324(7) . ?
C64 H64 0.9300 . ?
C65 C66 1.371(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.387(5) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.375(3) . ?
C69 N5 1.395(2) . ?
C69 C102 1.480(3) . ?
C70 C71 1.439(3) . ?
C70 C94 1.464(3) . ?
C71 C72 1.382(3) . ?
C71 C75 1.451(3) . ?
C72 N6 1.377(2) . ?
C72 N5 1.380(2) . ?
C73 N6 1.497(2) . ?
C73 C88 1.520(3) . ?
C73 C74 1.523(3) . ?
C73 H73 0.9800 . ?
C74 C75 1.511(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 O7 1.226(2) . ?
C76 C81 1.374(3) . ?
C76 C77 1.376(3) . ?
C76 N5 1.441(2) . ?
C77 C78 1.390(3) . ?
C77 H77 0.9300 . ?
C78 C79 1.362(4) . ?
C78 H78 0.9300 . ?
C79 C80 1.372(4) . ?
C79 H79 0.9300 . ?
C80 C81 1.381(3) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C87 1.380(3) . ?
C82 C83 1.383(3) . ?
C82 N6 1.430(2) . ?
C83 C84 1.384(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.364(4) . ?
C84 H84 0.9300 . ?
C85 C86 1.370(4) . ?
C85 H85 0.9300 . ?
C86 C87 1.378(3) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88 C89 1.372(3) . ?
C88 C93 1.378(3) . ?
C89 C90 1.382(3) . ?
C89 H89 0.9300 . ?
C90 C91 1.357(4) . ?
C90 H90 0.9300 . ?
C91 C92 1.361(3) . ?
C91 H91 0.9300 . ?
C92 C93 1.378(3) . ?
C92 H92 0.9300 . ?
C93 H93 0.9300 . ?
C94 O9 1.193(2) . ?
C94 O8 1.345(2) . ?
C95 O8 1.427(3) . ?
C95 C96 1.501(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C101 1.371(3) . ?
C96 C97 1.374(3) . ?
C97 C98 1.380(3) . ?
C97 H97 0.9300 . ?
C98 C99 1.363(4) . ?
C98 H98 0.9300 . ?
C99 C100 1.367(3) . ?
C99 H99 0.9300 . ?
C100 C101 1.378(3) . ?
C100 H100 0.9300 . ?
C101 H101 0.9300 . ?
C102 H10A 0.9600 . ?
C102 H10B 0.9600 . ?
C102 H10C 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
C2 C1 N1 107.79(17) . . ?
C2 C1 C34 131.44(19) . . ?
N1 C1 C34 120.59(17) . . ?
C1 C2 C3 107.95(17) . . ?
C1 C2 C26 122.5(2) . . ?
C3 C2 C26 129.17(19) . . ?
C4 C3 C2 106.00(17) . . ?
C4 C3 C7 118.53(19) . . ?
C2 C3 C7 135.12(19) . . ?
N1 C4 C3 109.66(17) . . ?
N1 C4 N2 122.24(17) . . ?
C3 C4 N2 128.01(18) . . ?
N2 C5 C20 108.90(17) . . ?
N2 C5 C6 109.43(17) . . ?
C20 C5 C6 114.82(18) . . ?
N2 C5 H5 107.8 . . ?
C20 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C7 C6 C5 114.63(18) . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C3 126.1(2) . . ?
O1 C7 C6 119.7(2) . . ?
C3 C7 C6 114.16(19) . . ?
C9 C8 C13 120.7(2) . . ?
C9 C8 N1 120.51(19) . . ?
C13 C8 N1 118.83(18) . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.2(2) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 N2 121.25(19) . . ?
C19 C14 N2 119.69(19) . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 118.2(2) . . ?
C21 C20 C5 123.1(2) . . ?
C25 C20 C5 118.7(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.5(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O3 C26 O2 122.7(2) . . ?
O3 C26 C2 126.7(2) . . ?
O2 C26 C2 110.6(2) . . ?
O2 C27 C28 110.6(2) . . ?
O2 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C33 117.6(3) . . ?
C29 C28 C27 121.1(3) . . ?
C33 C28 C27 121.3(3) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 119.5(3) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C1 C34 H34A 109.5 . . ?
C1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N1 C1 108.60(15) . . ?
C4 N1 C8 124.88(16) . . ?
C1 N1 C8 126.22(16) . . ?
C4 N2 C14 118.72(16) . . ?
C4 N2 C5 109.94(15) . . ?
C14 N2 C5 117.96(16) . . ?
C26 O2 C27 116.7(2) . . ?
C36 C35 N3 108.16(18) . . ?
C36 C35 C68 131.1(2) . . ?
N3 C35 C68 120.51(19) . . ?
C35 C36 C37 107.74(18) . . ?
C35 C36 C60 121.6(2) . . ?
C37 C36 C60 130.3(2) . . ?
C38 C37 C36 106.12(18) . . ?
C38 C37 C41 118.8(2) . . ?
C36 C37 C41 134.6(2) . . ?
N3 C38 C37 109.56(18) . . ?
N3 C38 N4 122.86(18) . . ?
C37 C38 N4 127.50(19) . . ?
N4 C39 C54 108.75(18) . . ?
N4 C39 C40 109.07(17) . . ?
C54 C39 C40 115.01(19) . . ?
N4 C39 H39 107.9 . . ?
C54 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C41 C40 C39 114.27(19) . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O4 C41 C37 125.6(2) . . ?
O4 C41 C40 120.0(2) . . ?
C37 C41 C40 114.25(19) . . ?
C43 C42 C47 120.7(2) . . ?
C43 C42 N3 120.7(2) . . ?
C47 C42 N3 118.6(2) . . ?
C42 C43 C44 119.0(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 119.5(3) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 119.2(2) . . ?
C42 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C53 C48 C49 119.1(2) . . ?
C53 C48 N4 119.6(2) . . ?
C49 C48 N4 121.2(2) . . ?
C50 C49 C48 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.8(2) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C52 120.2(2) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C59 118.2(2) . . ?
C55 C54 C39 122.8(2) . . ?
C59 C54 C39 119.0(2) . . ?
C54 C55 C56 120.5(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C57 C56 C55 120.7(3) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 119.9(3) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C59 119.8(3) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C54 120.9(3) . . ?
C58 C59 H59 119.5 . . ?
C54 C59 H59 119.5 . . ?
O6 C60 O5 121.5(2) . . ?
O6 C60 C36 125.2(2) . . ?
O5 C60 C36 113.2(2) . . ?
O5 C61 C62 108.8(2) . . ?
O5 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O5 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C63 C62 C67 118.6(3) . . ?
C63 C62 C61 120.1(4) . . ?
C67 C62 C61 121.3(3) . . ?
C62 C63 C64 121.9(4) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C65 C64 C63 119.4(5) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 121.1(5) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C67 119.6(5) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C62 C67 C66 119.5(4) . . ?
C62 C67 H67 120.2 . . ?
C66 C67 H67 120.2 . . ?
C35 C68 H68A 109.5 . . ?
C35 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C35 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C38 N3 C35 108.40(17) . . ?
C38 N3 C42 125.03(17) . . ?
C35 N3 C42 126.06(17) . . ?
C38 N4 C48 120.13(17) . . ?
C38 N4 C39 110.82(16) . . ?
C48 N4 C39 119.54(17) . . ?
C60 O5 C61 115.4(2) . . ?
C70 C69 N5 107.71(17) . . ?
C70 C69 C102 130.98(19) . . ?
N5 C69 C102 120.99(17) . . ?
C69 C70 C71 108.04(17) . . ?
C69 C70 C94 122.45(19) . . ?
C71 C70 C94 128.42(18) . . ?
C72 C71 C70 106.51(17) . . ?
C72 C71 C75 118.86(19) . . ?
C70 C71 C75 133.69(18) . . ?
N6 C72 N5 124.23(17) . . ?
N6 C72 C71 126.66(18) . . ?
N5 C72 C71 108.79(17) . . ?
N6 C73 C88 110.21(17) . . ?
N6 C73 C74 108.83(17) . . ?
C88 C73 C74 114.35(17) . . ?
N6 C73 H73 107.7 . . ?
C88 C73 H73 107.7 . . ?
C74 C73 H73 107.7 . . ?
C75 C74 C73 113.37(18) . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74A 108.9 . . ?
C75 C74 H74B 108.9 . . ?
C73 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?
O7 C75 C71 124.8(2) . . ?
O7 C75 C74 121.23(19) . . ?
C71 C75 C74 113.88(18) . . ?
C81 C76 C77 120.7(2) . . ?
C81 C76 N5 118.89(19) . . ?
C77 C76 N5 120.4(2) . . ?
C76 C77 C78 118.9(2) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C79 C78 C77 120.7(2) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C80 119.9(2) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C81 120.4(3) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C76 C81 C80 119.5(2) . . ?
C76 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C87 C82 C83 119.2(2) . . ?
C87 C82 N6 119.10(19) . . ?
C83 C82 N6 121.73(19) . . ?
C82 C83 C84 119.8(2) . . ?
C82 C83 H83 120.1 . . ?
C84 C83 H83 120.1 . . ?
C85 C84 C83 120.6(2) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C84 C85 C86 119.8(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C87 120.2(3) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C82 120.4(2) . . ?
C86 C87 H87 119.8 . . ?
C82 C87 H87 119.8 . . ?
C89 C88 C93 117.2(2) . . ?
C89 C88 C73 123.5(2) . . ?
C93 C88 C73 119.27(19) . . ?
C88 C89 C90 121.2(2) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
C91 C90 C89 120.5(2) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 119.5(2) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C91 C92 C93 120.0(2) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C88 121.6(2) . . ?
C92 C93 H93 119.2 . . ?
C88 C93 H93 119.2 . . ?
O9 C94 O8 121.9(2) . . ?
O9 C94 C70 126.9(2) . . ?
O8 C94 C70 111.11(19) . . ?
O8 C95 C96 108.84(19) . . ?
O8 C95 H95A 109.9 . . ?
C96 C95 H95A 109.9 . . ?
O8 C95 H95B 109.9 . . ?
C96 C95 H95B 109.9 . . ?
H95A C95 H95B 108.3 . . ?
C101 C96 C97 118.1(2) . . ?
C101 C96 C95 122.7(2) . . ?
C97 C96 C95 119.2(2) . . ?
C96 C97 C98 120.8(3) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C99 C98 C97 120.7(2) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C100 118.8(3) . . ?
C98 C99 H99 120.6 . . ?
C100 C99 H99 120.6 . . ?
C99 C100 C101 120.7(3) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C96 C101 C100 120.9(2) . . ?
C96 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C69 C102 H10A 109.5 . . ?
C69 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C69 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C72 N5 C69 108.92(15) . . ?
C72 N5 C76 125.44(16) . . ?
C69 N5 C76 125.42(16) . . ?
C72 N6 C82 122.06(16) . . ?
C72 N6 C73 110.97(15) . . ?
C82 N6 C73 118.15(16) . . ?
C94 O8 C95 116.87(18) . . ?

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
N1 C1 C2 C3 -0.4(2) . . . . ?
C34 C1 C2 C3 -175.4(2) . . . . ?
N1 C1 C2 C26 173.15(18) . . . . ?
C34 C1 C2 C26 -1.8(3) . . . . ?
C1 C2 C3 C4 0.6(2) . . . . ?
C26 C2 C3 C4 -172.4(2) . . . . ?
C1 C2 C3 C7 -172.2(2) . . . . ?
C26 C2 C3 C7 14.8(4) . . . . ?
C2 C3 C4 N1 -0.5(2) . . . . ?
C7 C3 C4 N1 173.71(17) . . . . ?
C2 C3 C4 N2 176.05(19) . . . . ?
C7 C3 C4 N2 -9.8(3) . . . . ?
N2 C5 C6 C7 -54.2(2) . . . . ?
C20 C5 C6 C7 68.6(2) . . . . ?
C4 C3 C7 O1 -168.3(2) . . . . ?
C2 C3 C7 O1 3.8(4) . . . . ?
C4 C3 C7 C6 8.8(3) . . . . ?
C2 C3 C7 C6 -179.1(2) . . . . ?
C5 C6 C7 O1 -159.6(2) . . . . ?
C5 C6 C7 C3 23.1(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
N1 C8 C9 C10 179.9(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C9 C8 C13 C12 -0.6(4) . . . . ?
N1 C8 C13 C12 179.7(2) . . . . ?
C11 C12 C13 C8 0.3(4) . . . . ?
C19 C14 C15 C16 0.3(3) . . . . ?
N2 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C14 2.0(4) . . . . ?
C15 C14 C19 C18 -1.8(3) . . . . ?
N2 C14 C19 C18 178.8(2) . . . . ?
N2 C5 C20 C21 124.3(2) . . . . ?
C6 C5 C20 C21 1.2(3) . . . . ?
N2 C5 C20 C25 -55.6(3) . . . . ?
C6 C5 C20 C25 -178.7(2) . . . . ?
C25 C20 C21 C22 0.8(4) . . . . ?
C5 C20 C21 C22 -179.2(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C21 C20 C25 C24 -1.4(4) . . . . ?
C5 C20 C25 C24 178.5(2) . . . . ?
C23 C24 C25 C20 0.9(4) . . . . ?
C1 C2 C26 O3 18.7(4) . . . . ?
C3 C2 C26 O3 -169.2(2) . . . . ?
C1 C2 C26 O2 -158.7(2) . . . . ?
C3 C2 C26 O2 13.4(3) . . . . ?
O2 C27 C28 C29 123.7(3) . . . . ?
O2 C27 C28 C33 -55.2(3) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 -179.4(2) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -0.6(4) . . . . ?
C30 C31 C32 C33 0.4(4) . . . . ?
C31 C32 C33 C28 -0.2(4) . . . . ?
C29 C28 C33 C32 0.2(4) . . . . ?
C27 C28 C33 C32 179.2(2) . . . . ?
C3 C4 N1 C1 0.2(2) . . . . ?
N2 C4 N1 C1 -176.53(17) . . . . ?
C3 C4 N1 C8 174.31(18) . . . . ?
N2 C4 N1 C8 -2.5(3) . . . . ?
C2 C1 N1 C4 0.1(2) . . . . ?
C34 C1 N1 C4 175.71(17) . . . . ?
C2 C1 N1 C8 -173.84(18) . . . . ?
C34 C1 N1 C8 1.7(3) . . . . ?
C9 C8 N1 C4 119.5(2) . . . . ?
C13 C8 N1 C4 -60.9(3) . . . . ?
C9 C8 N1 C1 -67.5(3) . . . . ?
C13 C8 N1 C1 112.2(2) . . . . ?
N1 C4 N2 C14 -66.2(3) . . . . ?
C3 C4 N2 C14 117.7(2) . . . . ?
N1 C4 N2 C5 153.69(18) . . . . ?
C3 C4 N2 C5 -22.4(3) . . . . ?
C15 C14 N2 C4 -16.9(3) . . . . ?
C19 C14 N2 C4 162.4(2) . . . . ?
C15 C14 N2 C5 120.1(2) . . . . ?
C19 C14 N2 C5 -60.6(3) . . . . ?
C20 C5 N2 C4 -74.3(2) . . . . ?
C6 C5 N2 C4 51.9(2) . . . . ?
C20 C5 N2 C14 145.23(18) . . . . ?
C6 C5 N2 C14 -88.5(2) . . . . ?
O3 C26 O2 C27 0.5(4) . . . . ?
C2 C26 O2 C27 178.0(2) . . . . ?
C28 C27 O2 C26 -85.7(3) . . . . ?
N3 C35 C36 C37 0.9(2) . . . . ?
C68 C35 C36 C37 175.0(2) . . . . ?
N3 C35 C36 C60 -172.76(18) . . . . ?
C68 C35 C36 C60 1.3(4) . . . . ?
C35 C36 C37 C38 -0.5(2) . . . . ?
C60 C36 C37 C38 172.5(2) . . . . ?
C35 C36 C37 C41 171.6(2) . . . . ?
C60 C36 C37 C41 -15.5(4) . . . . ?
C36 C37 C38 N3 -0.2(2) . . . . ?
C41 C37 C38 N3 -173.73(18) . . . . ?
C36 C37 C38 N4 -176.94(19) . . . . ?
C41 C37 C38 N4 9.5(3) . . . . ?
N4 C39 C40 C41 54.8(2) . . . . ?
C54 C39 C40 C41 -67.7(2) . . . . ?
C38 C37 C41 O4 169.5(2) . . . . ?
C36 C37 C41 O4 -1.7(4) . . . . ?
C38 C37 C41 C40 -7.1(3) . . . . ?
C36 C37 C41 C40 -178.3(2) . . . . ?
C39 C40 C41 O4 158.1(2) . . . . ?
C39 C40 C41 C37 -25.1(3) . . . . ?
C47 C42 C43 C44 0.3(4) . . . . ?
N3 C42 C43 C44 -179.3(2) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C43 C42 C47 C46 0.5(4) . . . . ?
N3 C42 C47 C46 -179.9(2) . . . . ?
C45 C46 C47 C42 -0.6(4) . . . . ?
C53 C48 C49 C50 1.6(3) . . . . ?
N4 C48 C49 C50 -177.63(19) . . . . ?
C48 C49 C50 C51 -1.4(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C49 C48 C53 C52 -0.9(3) . . . . ?
N4 C48 C53 C52 178.3(2) . . . . ?
C51 C52 C53 C48 0.0(4) . . . . ?
N4 C39 C54 C55 -129.8(2) . . . . ?
C40 C39 C54 C55 -7.2(3) . . . . ?
N4 C39 C54 C59 50.0(3) . . . . ?
C40 C39 C54 C59 172.6(2) . . . . ?
C59 C54 C55 C56 -0.9(4) . . . . ?
C39 C54 C55 C56 178.9(2) . . . . ?
C54 C55 C56 C57 -0.4(4) . . . . ?
C55 C56 C57 C58 1.5(5) . . . . ?
C56 C57 C58 C59 -1.2(5) . . . . ?
C57 C58 C59 C54 -0.1(4) . . . . ?
C55 C54 C59 C58 1.2(4) . . . . ?
C39 C54 C59 C58 -178.7(2) . . . . ?
C35 C36 C60 O6 -30.0(4) . . . . ?
C37 C36 C60 O6 157.9(2) . . . . ?
C35 C36 C60 O5 146.3(2) . . . . ?
C37 C36 C60 O5 -25.9(3) . . . . ?
O5 C61 C62 C63 -126.3(3) . . . . ?
O5 C61 C62 C67 56.7(4) . . . . ?
C67 C62 C63 C64 -2.1(5) . . . . ?
C61 C62 C63 C64 -179.2(4) . . . . ?
C62 C63 C64 C65 1.4(7) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C64 C65 C66 C67 -1.2(7) . . . . ?
C63 C62 C67 C66 1.3(5) . . . . ?
C61 C62 C67 C66 178.3(3) . . . . ?
C65 C66 C67 C62 0.3(5) . . . . ?
C37 C38 N3 C35 0.8(2) . . . . ?
N4 C38 N3 C35 177.71(18) . . . . ?
C37 C38 N3 C42 -171.45(19) . . . . ?
N4 C38 N3 C42 5.5(3) . . . . ?
C36 C35 N3 C38 -1.1(2) . . . . ?
C68 C35 N3 C38 -175.86(18) . . . . ?
C36 C35 N3 C42 171.06(19) . . . . ?
C68 C35 N3 C42 -3.7(3) . . . . ?
C43 C42 N3 C38 -119.5(2) . . . . ?
C47 C42 N3 C38 60.9(3) . . . . ?
C43 C42 N3 C35 69.6(3) . . . . ?
C47 C42 N3 C35 -110.0(2) . . . . ?
N3 C38 N4 C48 59.1(3) . . . . ?
C37 C38 N4 C48 -124.5(2) . . . . ?
N3 C38 N4 C39 -154.70(18) . . . . ?
C37 C38 N4 C39 21.6(3) . . . . ?
C53 C48 N4 C38 -160.41(19) . . . . ?
C49 C48 N4 C38 18.8(3) . . . . ?
C53 C48 N4 C39 56.3(3) . . . . ?
C49 C48 N4 C39 -124.5(2) . . . . ?
C54 C39 N4 C38 74.7(2) . . . . ?
C40 C39 N4 C38 -51.4(2) . . . . ?
C54 C39 N4 C48 -138.89(19) . . . . ?
C40 C39 N4 C48 95.0(2) . . . . ?
O6 C60 O5 C61 -4.0(4) . . . . ?
C36 C60 O5 C61 179.6(2) . . . . ?
C62 C61 O5 C60 175.2(2) . . . . ?
N5 C69 C70 C71 1.3(2) . . . . ?
C102 C69 C70 C71 174.8(2) . . . . ?
N5 C69 C70 C94 -167.66(18) . . . . ?
C102 C69 C70 C94 5.8(3) . . . . ?
C69 C70 C71 C72 -1.9(2) . . . . ?
C94 C70 C71 C72 166.2(2) . . . . ?
C69 C70 C71 C75 166.4(2) . . . . ?
C94 C70 C71 C75 -25.5(4) . . . . ?
C70 C71 C72 N6 -171.87(19) . . . . ?
C75 C71 C72 N6 17.8(3) . . . . ?
C70 C71 C72 N5 1.8(2) . . . . ?
C75 C71 C72 N5 -168.61(17) . . . . ?
N6 C73 C74 C75 57.2(2) . . . . ?
C88 C73 C74 C75 -66.5(2) . . . . ?
C72 C71 C75 O7 165.6(2) . . . . ?
C70 C71 C75 O7 -1.6(4) . . . . ?
C72 C71 C75 C74 -10.8(3) . . . . ?
C70 C71 C75 C74 -178.0(2) . . . . ?
C73 C74 C75 O7 157.36(19) . . . . ?
C73 C74 C75 C71 -26.1(3) . . . . ?
C81 C76 C77 C78 -0.5(3) . . . . ?
N5 C76 C77 C78 178.7(2) . . . . ?
C76 C77 C78 C79 0.0(4) . . . . ?
C77 C78 C79 C80 0.8(4) . . . . ?
C78 C79 C80 C81 -1.0(4) . . . . ?
C77 C76 C81 C80 0.3(4) . . . . ?
N5 C76 C81 C80 -178.9(2) . . . . ?
C79 C80 C81 C76 0.5(4) . . . . ?
C87 C82 C83 C84 0.8(3) . . . . ?
N6 C82 C83 C84 -179.64(19) . . . . ?
C82 C83 C84 C85 -1.0(4) . . . . ?
C83 C84 C85 C86 0.0(4) . . . . ?
C84 C85 C86 C87 1.2(4) . . . . ?
C85 C86 C87 C82 -1.3(4) . . . . ?
C83 C82 C87 C86 0.3(3) . . . . ?
N6 C82 C87 C86 -179.2(2) . . . . ?
N6 C73 C88 C89 -127.8(2) . . . . ?
C74 C73 C88 C89 -4.8(3) . . . . ?
N6 C73 C88 C93 53.8(3) . . . . ?
C74 C73 C88 C93 176.8(2) . . . . ?
C93 C88 C89 C90 -1.4(3) . . . . ?
C73 C88 C89 C90 -179.8(2) . . . . ?
C88 C89 C90 C91 0.7(4) . . . . ?
C89 C90 C91 C92 0.5(4) . . . . ?
C90 C91 C92 C93 -1.0(4) . . . . ?
C91 C92 C93 C88 0.3(4) . . . . ?
C89 C88 C93 C92 0.9(4) . . . . ?
C73 C88 C93 C92 179.4(2) . . . . ?
C69 C70 C94 O9 -32.9(4) . . . . ?
C71 C70 C94 O9 160.5(2) . . . . ?
C69 C70 C94 O8 143.7(2) . . . . ?
C71 C70 C94 O8 -22.9(3) . . . . ?
O8 C95 C96 C101 13.2(4) . . . . ?
O8 C95 C96 C97 -166.7(2) . . . . ?
C101 C96 C97 C98 0.4(4) . . . . ?
C95 C96 C97 C98 -179.7(3) . . . . ?
C96 C97 C98 C99 -0.6(4) . . . . ?
C97 C98 C99 C100 0.5(5) . . . . ?
C98 C99 C100 C101 -0.1(5) . . . . ?
C97 C96 C101 C100 -0.1(4) . . . . ?
C95 C96 C101 C100 180.0(3) . . . . ?
C99 C100 C101 C96 0.0(5) . . . . ?
N6 C72 N5 C69 172.85(18) . . . . ?
C71 C72 N5 C69 -1.0(2) . . . . ?
N6 C72 N5 C76 -2.0(3) . . . . ?
C71 C72 N5 C76 -175.87(18) . . . . ?
C70 C69 N5 C72 -0.3(2) . . . . ?
C102 C69 N5 C72 -174.48(18) . . . . ?
C70 C69 N5 C76 174.64(18) . . . . ?
C102 C69 N5 C76 0.4(3) . . . . ?
C81 C76 N5 C72 62.6(3) . . . . ?
C77 C76 N5 C72 -116.6(2) . . . . ?
C81 C76 N5 C69 -111.4(2) . . . . ?
C77 C76 N5 C69 69.4(3) . . . . ?
N5 C72 N6 C82 55.7(3) . . . . ?
C71 C72 N6 C82 -131.6(2) . . . . ?
N5 C72 N6 C73 -157.56(18) . . . . ?
C71 C72 N6 C73 15.1(3) . . . . ?
C87 C82 N6 C72 -157.7(2) . . . . ?
C83 C82 N6 C72 22.7(3) . . . . ?
C87 C82 N6 C73 57.8(3) . . . . ?
C83 C82 N6 C73 -121.8(2) . . . . ?
C88 C73 N6 C72 75.6(2) . . . . ?
C74 C73 N6 C72 -50.6(2) . . . . ?
C88 C73 N6 C82 -136.26(18) . . . . ?
C74 C73 N6 C82 97.6(2) . . . . ?
O9 C94 O8 C95 -4.3(3) . . . . ?
C70 C94 O8 C95 178.8(2) . . . . ?
C96 C95 O8 C94 172.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9 O9 0.93 2.48 3.300(3) 146.9 . yes
C34 H34A O3 0.96 2.35 3.027(3) 126.7 . yes
C34 H34B O9 0.96 2.51 3.458(3) 171.5 . yes
C43 H43 O6 0.93 2.44 3.295(3) 152.8 2_566 yes
C68 H68A O6 0.96 2.35 3.025(3) 126.9 . yes
C68 H68C O6 0.96 2.45 3.378(3) 162.5 2_566 yes
C102 H10A O9 0.96 2.41 3.094(3) 127.6 . yes
C102 H10C O3 0.96 2.58 3.527(3) 168.5 . yes

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.039



