# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sqd_a
_database_code_depnum_ccdc_archive 'CCDC 1912715'
loop_
_audit_author_name
_audit_author_address
'Kaiqi Ye'
;Jilin University
China
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_1_sqd_a             
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: We used the squeeze function of platon to remove residual solvent molecules and leave void.
;
# Added during the CSD deposition process: Monday 29 April 2019 02:53 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H26 N4 O'
_chemical_formula_weight         614.68

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                   13.2950(7)
_cell_length_b                   16.9126(10)
_cell_length_c                   33.4253(19)
_cell_angle_alpha                94.049(2)
_cell_angle_beta                 96.201(2)
_cell_angle_gamma                90.124(2)
_cell_volume                     7452.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.8641
_cell_measurement_theta_max      27.5044

_exptl_crystal_description       sheet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             2560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77635
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.738
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26225
_reflns_number_gt                15875
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26225
_refine_ls_number_parameters     1729
_refine_ls_number_restraints     3072
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.009
_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 -0.23244(14) 0.89260(13) 0.68419(7) 0.0591(6) Uani 1 1 d . U . . .
N1 N 0.43226(16) 0.88252(14) 0.60057(7) 0.0415(6) Uani 1 1 d . U . . .
C1 C 0.34979(18) 0.88704(14) 0.60745(7) 0.0272(6) Uani 1 1 d . U . . .
O2 O 1.18661(12) 0.37259(11) 0.69273(5) 0.0420(5) Uani 1 1 d . U . . .
N2 N 0.26742(14) 1.03417(12) 0.63556(6) 0.0290(5) Uani 1 1 d . U . . .
C2 C 0.24594(16) 0.89194(14) 0.61718(7) 0.0255(5) Uani 1 1 d . U . . .
N3 N -0.04416(14) 0.90154(13) 0.65558(7) 0.0381(5) Uani 1 1 d . U . . .
O3 O 0.71892(13) 0.37751(13) 0.81149(6) 0.0534(6) Uani 1 1 d . U . . .
C3 C 0.20778(17) 0.96433(14) 0.63170(7) 0.0263(5) Uani 1 1 d . U . . .
N4 N 0.22702(14) 0.74975(12) 0.60060(6) 0.0309(5) Uani 1 1 d . U . . .
O4 O -0.69022(12) -0.14848(12) 0.81341(5) 0.0434(5) Uani 1 1 d . U . . .
C4 C 0.11064(17) 0.96657(15) 0.64352(7) 0.0295(6) Uani 1 1 d . U . . .
H4 H 0.083801 1.015277 0.653358 0.035 Uiso 1 1 calc R U . . .
N5 N 0.48656(15) 0.38810(13) 0.59251(7) 0.0399(6) Uani 1 1 d . U . . .
C5 C 0.05295(17) 0.89752(15) 0.64093(8) 0.0307(6) Uani 1 1 d . U . . .
N6 N 0.67604(13) 0.53693(11) 0.61793(6) 0.0254(5) Uani 1 1 d . U . . .
C6 C 0.09007(17) 0.82630(15) 0.62596(8) 0.0331(6) Uani 1 1 d . U . . .
H6 H 0.049470 0.779603 0.623956 0.040 Uiso 1 1 calc R U . . .
C7 C 0.18608(17) 0.82327(14) 0.61398(7) 0.0285(6) Uani 1 1 d . U . . .
N7 N 0.98666(13) 0.40046(12) 0.66074(6) 0.0287(5) Uani 1 1 d . U . . .
C8 C 0.30235(17) 1.07333(15) 0.60384(8) 0.0296(6) Uani 1 1 d . U . . .
N8 N 0.67961(14) 0.24778(12) 0.61357(6) 0.0293(5) Uani 1 1 d . U . . .
N9 N 0.05759(15) 0.35754(13) 0.89992(6) 0.0370(5) Uani 1 1 d . U . . .
C9 C 0.29671(19) 1.04976(17) 0.56339(8) 0.0396(7) Uani 1 1 d . U . . .
H9 H 0.267293 1.000199 0.553114 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3356(2) 1.10115(19) 0.53810(9) 0.0486(8) Uani 1 1 d . U . . .
H10 H 0.333565 1.086070 0.510102 0.058 Uiso 1 1 calc R U . . .
N10 N 0.22500(14) 0.49873(12) 0.86563(6) 0.0297(5) Uani 1 1 d . U . . .
C11 C 0.3779(2) 1.1748(2) 0.55313(11) 0.0577(9) Uani 1 1 d . U . . .
H11 H 0.403127 1.209396 0.535264 0.069 Uiso 1 1 calc R U . . .
N11 N 0.52578(14) 0.35305(13) 0.83592(6) 0.0346(5) Uani 1 1 d . U . . .
C12 C 0.3830(2) 1.19703(18) 0.59359(11) 0.0513(8) Uani 1 1 d . U . . .
H12 H 0.412627 1.246576 0.603753 0.062 Uiso 1 1 calc R U . . .
N12 N 0.25664(14) 0.22033(11) 0.89396(6) 0.0268(5) Uani 1 1 d . U . . .
C13 C 0.34466(18) 1.14706(15) 0.61974(9) 0.0355(6) Uani 1 1 d . U . . .
N13 N 0.01718(15) -0.14171(12) 0.90672(7) 0.0385(6) Uani 1 1 d . U . . .
C14 C 0.33581(18) 1.15302(15) 0.66266(9) 0.0358(6) Uani 1 1 d . U . . .
N14 N -0.17254(14) 0.00234(11) 0.88169(6) 0.0289(5) Uani 1 1 d . U . . .
C15 C 0.3669(2) 1.20786(18) 0.69398(10) 0.0539(8) Uani 1 1 d . U . . .
H15 H 0.402152 1.254530 0.689097 0.065 Uiso 1 1 calc R U . . .
N15 N -0.17625(14) -0.28595(11) 0.88552(6) 0.0278(5) Uani 1 1 d . U . . .
C16 C 0.3463(2) 1.1944(2) 0.73264(10) 0.0597(9) Uani 1 1 d . U . . .
H16 H 0.367775 1.232254 0.754236 0.072 Uiso 1 1 calc R U . . .
N16 N -0.48517(13) -0.14792(12) 0.84207(6) 0.0287(5) Uani 1 1 d . U . . .
C17 C 0.2946(2) 1.12640(19) 0.74055(9) 0.0525(8) Uani 1 1 d . U . . .
H17 H 0.280838 1.118705 0.767320 0.063 Uiso 1 1 calc R U . . .
C18 C 0.2631(2) 1.07010(16) 0.70969(8) 0.0390(7) Uani 1 1 d . U . . .
H18 H 0.227800 1.023597 0.714781 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28485(18) 1.08374(15) 0.67092(8) 0.0322(6) Uani 1 1 d . U . . .
C20 C -0.13098(18) 0.88748(16) 0.62790(9) 0.0396(7) Uani 1 1 d . U . . .
C21 C -0.1277(2) 0.8795(2) 0.58662(10) 0.0561(9) Uani 1 1 d . U . . .
H21 H -0.064707 0.882547 0.575820 0.067 Uiso 1 1 calc R U . . .
C23 C -0.3090(2) 0.8634(2) 0.57634(12) 0.0653(10) Uani 1 1 d . U . . .
H23 H -0.369521 0.854690 0.558664 0.078 Uiso 1 1 calc R U . . .
C22 C -0.2166(2) 0.8671(2) 0.56090(11) 0.0688(10) Uani 1 1 d . U . . .
H22 H -0.213900 0.861062 0.532563 0.083 Uiso 1 1 calc R U . . .
C24 C -0.3127(2) 0.87258(18) 0.61748(11) 0.0579(9) Uani 1 1 d . U . . .
H24 H -0.375982 0.871388 0.628224 0.069 Uiso 1 1 calc R U . . .
C25 C -0.22460(19) 0.88343(16) 0.64289(10) 0.0430(7) Uani 1 1 d . U . . .
C26 C -0.1457(2) 0.87918(17) 0.70941(9) 0.0452(7) Uani 1 1 d . U . . .
C27 C -0.1541(2) 0.8601(2) 0.74828(10) 0.0605(9) Uani 1 1 d . U . . .
H27 H -0.219386 0.853162 0.756671 0.073 Uiso 1 1 calc R U . . .
C28 C -0.0698(3) 0.8508(2) 0.77520(10) 0.0625(9) Uani 1 1 d . U . . .
H28 H -0.076711 0.838507 0.802065 0.075 Uiso 1 1 calc R U . . .
C29 C 0.0246(2) 0.85968(18) 0.76267(9) 0.0508(8) Uani 1 1 d . U . . .
H29 H 0.083380 0.854861 0.781149 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0338(2) 0.87545(16) 0.72351(8) 0.0398(7) Uani 1 1 d . U . . .
H30 H 0.099437 0.879536 0.715006 0.048 Uiso 1 1 calc R U . . .
C031 C -0.04985(19) 0.88552(15) 0.69621(8) 0.0358(6) Uani 1 1 d . U . . .
C31 C 0.27972(17) 0.69798(15) 0.62609(8) 0.0328(6) Uani 1 1 d . U . . .
C32 C 0.3106(2) 0.71117(18) 0.66710(9) 0.0447(7) Uani 1 1 d . U . . .
H32 H 0.298492 0.760027 0.681537 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3779(2) 0.5786(2) 0.66407(11) 0.0603(9) Uani 1 1 d . U . . .
H34 H 0.412885 0.537646 0.677623 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3600(2) 0.6494(2) 0.68587(10) 0.0561(9) Uani 1 1 d . U . . .
H33 H 0.381855 0.655460 0.713938 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3465(2) 0.56602(17) 0.62349(10) 0.0501(8) Uani 1 1 d . U . . .
H35 H 0.360139 0.517456 0.609113 0.060 Uiso 1 1 calc R U . . .
C36 C 0.29432(18) 0.62598(15) 0.60408(8) 0.0359(6) Uani 1 1 d . U . . .
C38 C 0.2278(2) 0.58118(17) 0.52958(9) 0.0462(7) Uani 1 1 d . U . . .
H38 H 0.256362 0.529740 0.529150 0.055 Uiso 1 1 calc R U . . .
C37 C 0.24472(18) 0.63318(16) 0.56389(8) 0.0351(6) Uani 1 1 d . U . . .
C39 C 0.1685(2) 0.60565(19) 0.49605(9) 0.0531(8) Uani 1 1 d . U . . .
H39 H 0.156331 0.570169 0.472681 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1267(2) 0.68050(19) 0.49583(9) 0.0494(8) Uani 1 1 d . U . . .
H40 H 0.086613 0.695560 0.472377 0.059 Uiso 1 1 calc R U . . .
C41 C 0.14275(19) 0.73392(17) 0.52948(8) 0.0402(7) Uani 1 1 d . U . . .
H41 H 0.114602 0.785508 0.529541 0.048 Uiso 1 1 calc R U . . .
C42 C 0.20172(17) 0.70874(15) 0.56310(8) 0.0299(6) Uani 1 1 d . U . . .
C44 C 0.68014(16) 0.39218(14) 0.61335(7) 0.0240(5) Uani 1 1 d . U . . .
C43 C 0.57221(18) 0.38905(14) 0.60138(7) 0.0272(6) Uani 1 1 d . U . . .
C45 C 0.73006(16) 0.46555(14) 0.62189(7) 0.0235(5) Uani 1 1 d . U . . .
C47 C 0.88234(16) 0.39722(14) 0.64348(7) 0.0254(5) Uani 1 1 d . U . . .
C46 C 0.83164(16) 0.46739(14) 0.63698(7) 0.0239(5) Uani 1 1 d . U . . .
H46 H 0.866296 0.516720 0.642827 0.029 Uiso 1 1 calc R U . . .
C48 C 0.83405(17) 0.32472(15) 0.63433(7) 0.0287(6) Uani 1 1 d . U . . .
H48 H 0.870282 0.277038 0.638259 0.034 Uiso 1 1 calc R U . . .
C49 C 0.73266(17) 0.32180(14) 0.61941(7) 0.0256(5) Uani 1 1 d . U . . .
C56 C 0.58571(17) 0.63955(14) 0.59197(8) 0.0295(6) Uani 1 1 d . U . . .
C55 C 0.60434(17) 0.65532(14) 0.63536(8) 0.0304(6) Uani 1 1 d . U . . .
C54 C 0.5778(2) 0.71616(16) 0.66249(9) 0.0415(7) Uani 1 1 d . U . . .
H54 H 0.539603 0.759922 0.653188 0.050 Uiso 1 1 calc R U . . .
C53 C 0.6078(2) 0.71176(18) 0.70279(9) 0.0493(8) Uani 1 1 d . U . . .
H53 H 0.589461 0.752896 0.721391 0.059 Uiso 1 1 calc R U . . .
C52 C 0.6641(2) 0.64895(17) 0.71712(8) 0.0438(7) Uani 1 1 d . U . . .
H52 H 0.683653 0.647929 0.745264 0.053 Uiso 1 1 calc R U . . .
C51 C 0.69244(18) 0.58771(15) 0.69122(7) 0.0332(6) Uani 1 1 d . U . . .
H51 H 0.731615 0.544753 0.700912 0.040 Uiso 1 1 calc R U . . .
C50 C 0.66106(17) 0.59170(14) 0.65028(7) 0.0264(5) Uani 1 1 d . U . . .
C58 C 0.5348(2) 0.64880(17) 0.52152(9) 0.0441(7) Uani 1 1 d . U . . .
H58 H 0.501397 0.676311 0.500156 0.053 Uiso 1 1 calc R U . . .
C59 C 0.58077(19) 0.57714(17) 0.51275(8) 0.0394(7) Uani 1 1 d . U . . .
H59 H 0.579451 0.557026 0.485432 0.047 Uiso 1 1 calc R U . . .
C60 C 0.62848(18) 0.53435(15) 0.54286(7) 0.0333(6) Uani 1 1 d . U . . .
H60 H 0.658873 0.484750 0.536842 0.040 Uiso 1 1 calc R U . . .
C61 C 0.63028(16) 0.56660(14) 0.58217(7) 0.0265(5) Uani 1 1 d . U . . .
C62 C 1.06339(17) 0.39145(14) 0.63496(7) 0.0274(6) Uani 1 1 d . U . . .
C63 C 1.04546(19) 0.39725(16) 0.59401(8) 0.0376(7) Uani 1 1 d . U . . .
H63 H 0.978779 0.407102 0.582266 0.045 Uiso 1 1 calc R U . . .
C64 C 1.1239(2) 0.38887(19) 0.56939(8) 0.0472(8) Uani 1 1 d . U . . .
H64 H 1.110487 0.393186 0.541136 0.057 Uiso 1 1 calc R U . . .
C65 C 1.2214(2) 0.37420(18) 0.58638(9) 0.0471(7) Uani 1 1 d . U . . .
H65 H 1.275183 0.368222 0.569887 0.057 Uiso 1 1 calc R U . . .
C66 C 1.23933(19) 0.36842(17) 0.62750(8) 0.0410(7) Uani 1 1 d . U . . .
H66 H 1.305850 0.358275 0.639324 0.049 Uiso 1 1 calc R U . . .
C67 C 1.16206(17) 0.37718(15) 0.65147(8) 0.0306(6) Uani 1 1 d . U . . .
C68 C 1.10698(17) 0.36343(15) 0.71584(7) 0.0306(6) Uani 1 1 d . U . . .
C69 C 1.1297(2) 0.34033(16) 0.75420(8) 0.0378(7) Uani 1 1 d . U . . .
H69 H 1.197585 0.328314 0.763536 0.045 Uiso 1 1 calc R U . . .
C70 C 1.0546(2) 0.33434(16) 0.77947(8) 0.0422(7) Uani 1 1 d . U . . .
H70 H 1.070972 0.319088 0.806195 0.051 Uiso 1 1 calc R U . . .
C71 C 0.9556(2) 0.35068(15) 0.76561(8) 0.0372(6) Uani 1 1 d . U . . .
H71 H 0.903816 0.347588 0.782926 0.045 Uiso 1 1 calc R U . . .
C72 C 0.93228(18) 0.37161(14) 0.72636(7) 0.0305(6) Uani 1 1 d . U . . .
H72 H 0.863969 0.381653 0.716737 0.037 Uiso 1 1 calc R U . . .
C73 C 1.00759(17) 0.37811(14) 0.70083(7) 0.0268(5) Uani 1 1 d . U . . .
C74 C 0.65834(17) 0.20183(15) 0.57730(8) 0.0299(6) Uani 1 1 d . U . . .
C75 C 0.66634(19) 0.22178(17) 0.53852(8) 0.0381(6) Uani 1 1 d . U . . .
H75 H 0.690436 0.272605 0.533378 0.046 Uiso 1 1 calc R U . . .
C76 C 0.6381(2) 0.16529(19) 0.50725(9) 0.0471(7) Uani 1 1 d . U . . .
H76 H 0.643383 0.177325 0.480215 0.057 Uiso 1 1 calc R U . . .
C77 C 0.6018(2) 0.09076(19) 0.51494(10) 0.0519(8) Uani 1 1 d . U . . .
H77 H 0.582192 0.052970 0.493086 0.062 Uiso 1 1 calc R U . . .
C78 C 0.5944(2) 0.07160(17) 0.55393(9) 0.0462(7) Uani 1 1 d . U . . .
H78 H 0.570773 0.020534 0.558906 0.055 Uiso 1 1 calc R U . . .
C79 C 0.62153(18) 0.12733(15) 0.58599(8) 0.0345(6) Uani 1 1 d . U . . .
C80 C 0.62110(18) 0.12879(15) 0.62936(8) 0.0360(6) Uani 1 1 d . U . . .
C81 C 0.5893(2) 0.07471(17) 0.65547(10) 0.0496(8) Uani 1 1 d . U . . .
H81 H 0.563008 0.024090 0.645312 0.060 Uiso 1 1 calc R U . . .
C82 C 0.5971(2) 0.09664(19) 0.69615(10) 0.0572(8) Uani 1 1 d . U . . .
H82 H 0.576655 0.060390 0.714244 0.069 Uiso 1 1 calc R U . . .
C83 C 0.6342(2) 0.17063(19) 0.71110(9) 0.0510(8) Uani 1 1 d . U . . .
H83 H 0.637844 0.184283 0.739288 0.061 Uiso 1 1 calc R U . . .
C84 C 0.6659(2) 0.22502(17) 0.68626(8) 0.0401(7) Uani 1 1 d . U . . .
H84 H 0.692285 0.275399 0.696797 0.048 Uiso 1 1 calc R U . . .
C85 C 0.65794(17) 0.20342(15) 0.64536(8) 0.0317(6) Uani 1 1 d . U . . .
C86 C 0.13879(18) 0.35786(14) 0.89056(7) 0.0277(6) Uani 1 1 d . U . . .
C87 C 0.23893(16) 0.35834(14) 0.87814(7) 0.0238(5) Uani 1 1 d . U . . .
C88 C 0.27934(17) 0.42689(14) 0.86464(7) 0.0253(5) Uani 1 1 d . U . . .
C89 C 0.37458(16) 0.42532(15) 0.85105(7) 0.0284(6) Uani 1 1 d . U . . .
H89 H 0.402894 0.472205 0.842643 0.034 Uiso 1 1 calc R U . . .
C90 C 0.42824(17) 0.35483(15) 0.84981(7) 0.0294(6) Uani 1 1 d . U . . .
C91 C 0.38966(17) 0.28633(15) 0.86376(7) 0.0306(6) Uani 1 1 d . U . . .
H91 H 0.427296 0.238655 0.863179 0.037 Uiso 1 1 calc R U . . .
C92 C 0.29605(16) 0.28833(14) 0.87846(7) 0.0249(5) Uani 1 1 d . U . . .
C93 C 0.20574(17) 0.54331(15) 0.90154(7) 0.0289(6) Uani 1 1 d . U . . .
C94 C 0.21741(19) 0.52131(16) 0.94074(8) 0.0365(6) Uani 1 1 d . U . . .
H94 H 0.239351 0.469762 0.946989 0.044 Uiso 1 1 calc R U . . .
C95 C 0.1957(2) 0.57787(17) 0.97061(8) 0.0428(7) Uani 1 1 d . U . . .
H95 H 0.204709 0.565183 0.997992 0.051 Uiso 1 1 calc R U . . .
C96 C 0.1608(2) 0.65292(17) 0.96144(9) 0.0459(7) Uani 1 1 d . U . . .
H96 H 0.144743 0.689875 0.982496 0.055 Uiso 1 1 calc R U . . .
C97 C 0.14951(19) 0.67400(16) 0.92206(9) 0.0417(7) Uani 1 1 d . U . . .
H97 H 0.126474 0.725313 0.915876 0.050 Uiso 1 1 calc R U . . .
C98 C 0.17243(18) 0.61879(15) 0.89157(8) 0.0340(6) Uani 1 1 d . U . . .
C99 C 0.17444(18) 0.62200(15) 0.84797(8) 0.0325(6) Uani 1 1 d . U . . .
C100 C 0.1495(2) 0.68029(17) 0.82106(9) 0.0447(7) Uani 1 1 d . U . . .
H100 H 0.124609 0.730176 0.830257 0.054 Uiso 1 1 calc R U . . .
C101 C 0.1618(2) 0.66399(18) 0.78105(9) 0.0494(8) Uani 1 1 d . U . . .
H101 H 0.146394 0.703620 0.762621 0.059 Uiso 1 1 calc R U . . .
C102 C 0.1962(2) 0.59078(17) 0.76694(9) 0.0451(7) Uani 1 1 d . U . . .
H102 H 0.203568 0.581229 0.739062 0.054 Uiso 1 1 calc R U . . .
C103 C 0.22021(18) 0.53109(16) 0.79300(8) 0.0357(6) Uani 1 1 d . U . . .
H103 H 0.243409 0.480884 0.783436 0.043 Uiso 1 1 calc R U . . .
C104 C 0.20881(17) 0.54801(15) 0.83342(8) 0.0307(6) Uani 1 1 d . U . . .
C105 C 0.53654(17) 0.37715(15) 0.79713(8) 0.0316(6) Uani 1 1 d . U . . .
C106 C 0.45446(19) 0.38611(15) 0.76834(8) 0.0342(6) Uani 1 1 d . U . . .
H106 H 0.388018 0.376170 0.774872 0.041 Uiso 1 1 calc R U . . .
C107 C 0.4677(2) 0.40923(16) 0.73037(8) 0.0408(7) Uani 1 1 d . U . . .
H107 H 0.410499 0.414439 0.711153 0.049 Uiso 1 1 calc R U . . .
C108 C 0.5631(2) 0.42478(17) 0.72012(8) 0.0454(7) Uani 1 1 d . U . . .
H108 H 0.572168 0.441973 0.694286 0.054 Uiso 1 1 calc R U . . .
C109 C 0.6455(2) 0.41469(17) 0.74847(8) 0.0453(7) Uani 1 1 d . U . . .
H109 H 0.711772 0.425218 0.741880 0.054 Uiso 1 1 calc R U . . .
C110 C 0.63307(18) 0.38971(16) 0.78598(8) 0.0361(6) Uani 1 1 d . U . . .
C111 C 0.70774(18) 0.36561(16) 0.85163(8) 0.0353(6) Uani 1 1 d . U . . .
C112 C 0.79370(19) 0.36672(17) 0.87785(9) 0.0431(7) Uani 1 1 d . U . . .
H112 H 0.857228 0.376102 0.868397 0.052 Uiso 1 1 calc R U . . .
C113 C 0.7895(2) 0.35435(18) 0.91797(9) 0.0488(8) Uani 1 1 d . U . . .
H113 H 0.849731 0.354419 0.936055 0.059 Uiso 1 1 calc R U . . .
C114 C 0.6961(2) 0.34179(19) 0.93166(9) 0.0509(8) Uani 1 1 d . U . . .
H114 H 0.691943 0.332640 0.959157 0.061 Uiso 1 1 calc R U . . .
C115 C 0.60857(19) 0.34273(16) 0.90472(8) 0.0413(7) Uani 1 1 d . U . . .
H115 H 0.544656 0.335992 0.914352 0.050 Uiso 1 1 calc R U . . .
C116 C 0.61261(17) 0.35318(14) 0.86450(8) 0.0310(6) Uani 1 1 d . U . . .
C117 C 0.19876(17) 0.15943(14) 0.87132(8) 0.0284(6) Uani 1 1 d . U . . .
C118 C 0.15952(19) 0.15615(16) 0.83104(8) 0.0378(6) Uani 1 1 d . U . . .
H118 H 0.169003 0.198194 0.814374 0.045 Uiso 1 1 calc R U . . .
C119 C 0.1052(2) 0.08734(18) 0.81643(9) 0.0469(7) Uani 1 1 d . U . . .
H119 H 0.078299 0.081683 0.788856 0.056 Uiso 1 1 calc R U . . .
C120 C 0.0896(2) 0.02696(18) 0.84133(9) 0.0470(7) Uani 1 1 d . U . . .
H120 H 0.050654 -0.018276 0.830552 0.056 Uiso 1 1 calc R U . . .
C121 C 0.12914(19) 0.03113(16) 0.88106(8) 0.0389(7) Uani 1 1 d . U . . .
H121 H 0.117856 -0.010691 0.897633 0.047 Uiso 1 1 calc R U . . .
C122 C 0.18618(17) 0.09777(14) 0.89678(7) 0.0287(6) Uani 1 1 d . U . . .
C123 C 0.24244(17) 0.11978(14) 0.93516(7) 0.0284(6) Uani 1 1 d . U . . .
C124 C 0.2632(2) 0.08152(16) 0.97086(8) 0.0386(7) Uani 1 1 d . U . . .
H124 H 0.234869 0.030746 0.973442 0.046 Uiso 1 1 calc R U . . .
C125 C 0.3252(2) 0.11875(19) 1.00211(9) 0.0498(8) Uani 1 1 d . U . . .
H125 H 0.339776 0.093118 1.026433 0.060 Uiso 1 1 calc R U . . .
C126 C 0.3672(2) 0.19326(18) 0.99892(8) 0.0442(7) Uani 1 1 d . U . . .
H126 H 0.409924 0.217375 1.021063 0.053 Uiso 1 1 calc R U . . .
C127 C 0.34766(18) 0.23324(16) 0.96370(7) 0.0339(6) Uani 1 1 d . U . . .
H127 H 0.375268 0.284407 0.961488 0.041 Uiso 1 1 calc R U . . .
C128 C 0.28620(16) 0.19467(14) 0.93226(7) 0.0250(5) Uani 1 1 d . U . . .
C129 C -0.06837(18) -0.14107(14) 0.89777(7) 0.0269(6) Uani 1 1 d . U . . .
C130 C -0.17611(16) -0.14133(14) 0.88575(7) 0.0225(5) Uani 1 1 d . U . . .
C131 C -0.22656(16) -0.07056(14) 0.87768(7) 0.0245(5) Uani 1 1 d . U . . .
C132 C -0.32887(17) -0.07285(14) 0.86363(7) 0.0266(5) Uani 1 1 d . U . . .
H132 H -0.363778 -0.025061 0.858466 0.032 Uiso 1 1 calc R U . . .
C133 C -0.37995(16) -0.14500(14) 0.85716(7) 0.0249(5) Uani 1 1 d . U . . .
C134 C -0.33097(17) -0.21582(14) 0.86529(7) 0.0262(5) Uani 1 1 d . U . . .
H134 H -0.366947 -0.264803 0.860970 0.031 Uiso 1 1 calc R U . . .
C135 C -0.22930(16) -0.21400(14) 0.87974(7) 0.0238(5) Uani 1 1 d . U . . .
C136 C -0.16791(17) 0.05197(15) 0.84978(8) 0.0300(6) Uani 1 1 d . U . . .
C137 C -0.19738(19) 0.03456(16) 0.80915(8) 0.0371(6) Uani 1 1 d . U . . .
H137 H -0.226419 -0.015487 0.799511 0.045 Uiso 1 1 calc R U . . .
C138 C -0.1831(2) 0.09285(18) 0.78282(9) 0.0505(8) Uani 1 1 d . U . . .
H138 H -0.202931 0.083033 0.754734 0.061 Uiso 1 1 calc R U . . .
C139 C -0.1391(2) 0.16656(18) 0.79790(10) 0.0534(8) Uani 1 1 d . U . . .
H139 H -0.129562 0.205938 0.779713 0.064 Uiso 1 1 calc R U . . .
C140 C -0.1096(2) 0.18247(17) 0.83848(9) 0.0449(7) Uani 1 1 d . U . . .
H140 H -0.080382 0.232427 0.848156 0.054 Uiso 1 1 calc R U . . .
C141 C -0.12318(18) 0.12435(15) 0.86540(8) 0.0342(6) Uani 1 1 d . U . . .
C142 C -0.10096(17) 0.11976(15) 0.90831(8) 0.0329(6) Uani 1 1 d . U . . .
C143 C -0.05814(19) 0.17249(16) 0.93965(9) 0.0418(7) Uani 1 1 d . U . . .
H143 H -0.034829 0.223290 0.934097 0.050 Uiso 1 1 calc R U . . .
C144 C -0.0501(2) 0.14989(17) 0.97881(9) 0.0470(7) Uani 1 1 d . U . . .
H144 H -0.020798 0.185402 1.000217 0.056 Uiso 1 1 calc R U . . .
C145 C -0.08446(19) 0.07563(17) 0.98721(8) 0.0420(7) Uani 1 1 d . U . . .
H145 H -0.079292 0.061877 1.014418 0.050 Uiso 1 1 calc R U . . .
C146 C -0.12605(18) 0.02123(16) 0.95688(8) 0.0339(6) Uani 1 1 d . U . . .
H146 H -0.148402 -0.029711 0.962657 0.041 Uiso 1 1 calc R U . . .
C147 C -0.13347(17) 0.04465(14) 0.91775(8) 0.0295(6) Uani 1 1 d . U . . .
C148 C -0.14921(17) -0.31886(15) 0.92215(8) 0.0293(6) Uani 1 1 d . U . . .
C149 C -0.16160(19) -0.28874(17) 0.96063(8) 0.0385(7) Uani 1 1 d . U . . .
H149 H -0.191574 -0.238507 0.965443 0.046 Uiso 1 1 calc R U . . .
C150 C -0.1284(2) -0.33493(19) 0.99219(9) 0.0492(8) Uani 1 1 d . U . . .
H150 H -0.135377 -0.315908 1.019165 0.059 Uiso 1 1 calc R U . . .
C151 C -0.0847(2) -0.40936(19) 0.98469(10) 0.0531(8) Uani 1 1 d . U . . .
H151 H -0.063276 -0.440038 1.006734 0.064 Uiso 1 1 calc R U . . .
C152 C -0.0723(2) -0.43872(17) 0.94614(9) 0.0455(7) Uani 1 1 d . U . . .
H152 H -0.042889 -0.489232 0.941537 0.055 Uiso 1 1 calc R U . . .
C153 C -0.10373(17) -0.39312(15) 0.91370(8) 0.0330(6) Uani 1 1 d . U . . .
C154 C -0.10140(17) -0.40425(15) 0.87074(8) 0.0328(6) Uani 1 1 d . U . . .
C155 C -0.06227(19) -0.46175(17) 0.84492(9) 0.0447(7) Uani 1 1 d . U . . .
H155 H -0.030824 -0.507495 0.855339 0.054 Uiso 1 1 calc R U . . .
C156 C -0.0695(2) -0.45177(18) 0.80422(10) 0.0519(8) Uani 1 1 d . U . . .
H156 H -0.041858 -0.490688 0.786752 0.062 Uiso 1 1 calc R U . . .
C157 C -0.1165(2) -0.38594(18) 0.78806(9) 0.0473(8) Uani 1 1 d . U . . .
H157 H -0.120925 -0.380607 0.759826 0.057 Uiso 1 1 calc R U . . .
C158 C -0.15678(19) -0.32802(16) 0.81304(8) 0.0375(6) Uani 1 1 d . U . . .
H158 H -0.189867 -0.283312 0.802183 0.045 Uiso 1 1 calc R U . . .
C159 C -0.14769(17) -0.33689(15) 0.85409(8) 0.0301(6) Uani 1 1 d . U . . .
C160 C -0.51422(17) -0.12984(14) 0.80218(7) 0.0264(5) Uani 1 1 d . U . . .
C161 C -0.44711(18) -0.11337(15) 0.77487(7) 0.0317(6) Uani 1 1 d . U . . .
H161 H -0.376545 -0.113299 0.783302 0.038 Uiso 1 1 calc R U . . .
C162 C -0.4799(2) -0.09702(16) 0.73567(8) 0.0404(7) Uani 1 1 d . U . . .
H162 H -0.432143 -0.086377 0.717522 0.048 Uiso 1 1 calc R U . . .
C163 C -0.5818(2) -0.09619(18) 0.72298(8) 0.0472(8) Uani 1 1 d . U . . .
H163 H -0.604874 -0.084248 0.696209 0.057 Uiso 1 1 calc R U . . .
C164 C -0.6502(2) -0.11297(18) 0.74973(8) 0.0468(8) Uani 1 1 d . U . . .
H164 H -0.720657 -0.113045 0.741034 0.056 Uiso 1 1 calc R U . . .
C165 C -0.61780(18) -0.12950(15) 0.78863(8) 0.0329(6) Uani 1 1 d . U . . .
C166 C -0.66031(17) -0.14571(15) 0.85434(8) 0.0312(6) Uani 1 1 d . U . . .
C167 C -0.73488(19) -0.14353(16) 0.87999(8) 0.0394(7) Uani 1 1 d . U . . .
H167 H -0.803922 -0.143114 0.869147 0.047 Uiso 1 1 calc R U . . .
C168 C -0.7106(2) -0.14194(17) 0.92107(9) 0.0469(7) Uani 1 1 d . U . . .
H168 H -0.762451 -0.141088 0.938565 0.056 Uiso 1 1 calc R U . . .
C169 C -0.6100(2) -0.14159(19) 0.93662(9) 0.0510(8) Uani 1 1 d . U . . .
H169 H -0.592450 -0.140025 0.964979 0.061 Uiso 1 1 calc R U . . .
C170 C -0.53388(19) -0.14352(17) 0.91087(8) 0.0414(7) Uani 1 1 d . U . . .
H170 H -0.464867 -0.142967 0.921802 0.050 Uiso 1 1 calc R U . . .
C171 C -0.55862(17) -0.14623(14) 0.86943(7) 0.0279(6) Uani 1 1 d . U . . .
C57 C 0.53651(18) 0.68099(16) 0.56079(9) 0.0403(7) Uani 1 1 d . U . . .
H57 H 0.504968 0.730237 0.566517 0.048 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 C26 1.382(3) . ?
O1 C25 1.394(3) . ?
N1 C1 1.146(3) . ?
C1 C2 1.453(3) . ?
O2 C67 1.390(3) . ?
O2 C68 1.391(3) . ?
N2 C19 1.398(3) . ?
N2 C8 1.408(3) . ?
N2 C3 1.412(3) . ?
C2 C7 1.398(3) . ?
C2 C3 1.402(3) . ?
N3 C20 1.408(3) . ?
N3 C031 1.413(3) . ?
N3 C5 1.430(3) . ?
O3 C110 1.374(3) . ?
O3 C111 1.394(3) . ?
C3 C4 1.390(3) . ?
N4 C42 1.397(3) . ?
N4 C31 1.401(3) . ?
N4 C7 1.421(3) . ?
O4 C166 1.380(3) . ?
O4 C165 1.387(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
N5 C43 1.145(3) . ?
C5 C6 1.384(3) . ?
N6 C50 1.405(3) . ?
N6 C61 1.407(3) . ?
N6 C45 1.413(3) . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
N7 C62 1.407(3) . ?
N7 C73 1.417(3) . ?
N7 C47 1.443(3) . ?
C8 C9 1.376(3) . ?
C8 C13 1.412(3) . ?
N8 C74 1.395(3) . ?
N8 C85 1.398(3) . ?
N8 C49 1.426(3) . ?
N9 C86 1.156(3) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(4) . ?
C10 H10 0.9500 . ?
N10 C104 1.406(3) . ?
N10 C88 1.415(3) . ?
N10 C93 1.419(3) . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
N11 C105 1.408(3) . ?
N11 C116 1.416(3) . ?
N11 C90 1.423(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
N12 C128 1.397(3) . ?
N12 C117 1.409(3) . ?
N12 C92 1.416(3) . ?
C13 C14 1.448(4) . ?
N13 C129 1.145(3) . ?
C14 C15 1.376(4) . ?
C14 C19 1.411(3) . ?
N14 C147 1.406(3) . ?
N14 C136 1.409(3) . ?
N14 C131 1.416(3) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
N15 C148 1.393(3) . ?
N15 C159 1.396(3) . ?
N15 C135 1.422(3) . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
N16 C160 1.403(3) . ?
N16 C171 1.407(3) . ?
N16 C133 1.434(3) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.382(4) . ?
C20 C25 1.394(4) . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.379(4) . ?
C23 C22 1.387(4) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.377(4) . ?
C26 C031 1.399(3) . ?
C27 C28 1.376(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 C031 1.379(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 C36 1.403(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.377(4) . ?
C34 C33 1.391(5) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.444(4) . ?
C38 C39 1.387(4) . ?
C38 C37 1.393(4) . ?
C38 H38 0.9500 . ?
C37 C42 1.402(3) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C44 C49 1.397(3) . ?
C44 C45 1.403(3) . ?
C44 C43 1.447(3) . ?
C45 C46 1.389(3) . ?
C47 C48 1.382(3) . ?
C47 C46 1.385(3) . ?
C46 H46 0.9500 . ?
C48 C49 1.385(3) . ?
C48 H48 0.9500 . ?
C56 C57 1.401(3) . ?
C56 C61 1.403(3) . ?
C56 C55 1.450(3) . ?
C55 C54 1.394(4) . ?
C55 C50 1.405(3) . ?
C54 C53 1.370(4) . ?
C54 H54 0.9500 . ?
C53 C52 1.384(4) . ?
C53 H53 0.9500 . ?
C52 C51 1.382(4) . ?
C52 H52 0.9500 . ?
C51 C50 1.393(3) . ?
C51 H51 0.9500 . ?
C58 C57 1.383(4) . ?
C58 C59 1.386(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.380(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C62 C63 1.374(3) . ?
C62 C67 1.396(3) . ?
C63 C64 1.398(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.372(3) . ?
C66 H66 0.9500 . ?
C68 C69 1.369(3) . ?
C68 C73 1.391(3) . ?
C69 C70 1.384(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.393(3) . ?
C72 H72 0.9500 . ?
C74 C75 1.377(3) . ?
C74 C79 1.411(3) . ?
C75 C76 1.385(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.399(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.393(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.449(4) . ?
C80 C85 1.402(4) . ?
C80 C81 1.403(4) . ?
C81 C82 1.377(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.384(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.377(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.382(3) . ?
C84 H84 0.9500 . ?
C86 C87 1.437(3) . ?
C87 C88 1.400(3) . ?
C87 C92 1.408(3) . ?
C88 C89 1.390(3) . ?
C89 C90 1.391(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.396(3) . ?
C91 C92 1.386(3) . ?
C91 H91 0.9500 . ?
C93 C94 1.380(3) . ?
C93 C98 1.402(3) . ?
C94 C95 1.387(4) . ?
C94 H94 0.9500 . ?
C95 C96 1.395(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(4) . ?
C96 H96 0.9500 . ?
C97 C98 1.392(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.465(3) . ?
C99 C100 1.397(3) . ?
C99 C104 1.406(3) . ?
C100 C101 1.373(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.390(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.395(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(3) . ?
C103 H103 0.9500 . ?
C105 C106 1.391(3) . ?
C105 C110 1.394(3) . ?
C106 C107 1.383(3) . ?
C106 H106 0.9500 . ?
C107 C108 1.378(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.377(4) . ?
C109 H109 0.9500 . ?
C111 C112 1.362(3) . ?
C111 C116 1.399(3) . ?
C112 C113 1.379(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(3) . ?
C115 H115 0.9500 . ?
C117 C118 1.388(3) . ?
C117 C122 1.412(3) . ?
C118 C119 1.398(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.391(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.371(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.396(3) . ?
C121 H121 0.9500 . ?
C122 C123 1.438(3) . ?
C123 C124 1.399(3) . ?
C123 C128 1.407(3) . ?
C124 C125 1.373(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.393(4) . ?
C125 H125 0.9500 . ?
C126 C127 1.399(3) . ?
C126 H126 0.9500 . ?
C127 C128 1.383(3) . ?
C127 H127 0.9500 . ?
C129 C130 1.445(3) . ?
C130 C131 1.402(3) . ?
C130 C135 1.408(3) . ?
C131 C132 1.390(3) . ?
C132 C133 1.387(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.394(3) . ?
C134 C135 1.385(3) . ?
C134 H134 0.9500 . ?
C136 C137 1.383(3) . ?
C136 C141 1.402(3) . ?
C137 C138 1.393(4) . ?
C137 H137 0.9500 . ?
C138 C139 1.413(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.378(4) . ?
C139 H139 0.9500 . ?
C140 C141 1.403(3) . ?
C140 H140 0.9500 . ?
C141 C142 1.441(4) . ?
C142 C143 1.398(4) . ?
C142 C147 1.408(3) . ?
C143 C144 1.382(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.393(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.387(3) . ?
C145 H145 0.9500 . ?
C146 C147 1.387(3) . ?
C146 H146 0.9500 . ?
C148 C149 1.376(3) . ?
C148 C153 1.419(3) . ?
C149 C150 1.391(3) . ?
C149 H149 0.9500 . ?
C150 C151 1.405(4) . ?
C150 H150 0.9500 . ?
C151 C152 1.375(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.402(3) . ?
C152 H152 0.9500 . ?
C153 C154 1.439(4) . ?
C154 C155 1.394(4) . ?
C154 C159 1.416(3) . ?
C155 C156 1.376(4) . ?
C155 H155 0.9500 . ?
C156 C157 1.391(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.388(4) . ?
C157 H157 0.9500 . ?
C158 C159 1.383(3) . ?
C158 H158 0.9500 . ?
C160 C161 1.385(3) . ?
C160 C165 1.402(3) . ?
C161 C162 1.382(3) . ?
C161 H161 0.9500 . ?
C162 C163 1.375(4) . ?
C162 H162 0.9500 . ?
C163 C164 1.385(4) . ?
C163 H163 0.9500 . ?
C164 C165 1.373(3) . ?
C164 H164 0.9500 . ?
C166 C167 1.378(3) . ?
C166 C171 1.391(3) . ?
C167 C168 1.374(4) . ?
C167 H167 0.9500 . ?
C168 C169 1.382(4) . ?
C168 H168 0.9500 . ?
C169 C170 1.396(4) . ?
C169 H169 0.9500 . ?
C170 C171 1.386(3) . ?
C170 H170 0.9500 . ?
C57 H57 0.9500 . ?

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
C26 O1 C25 116.5(2) . . ?
N1 C1 C2 178.5(3) . . ?
C67 O2 C68 117.12(17) . . ?
C19 N2 C8 108.3(2) . . ?
C19 N2 C3 124.4(2) . . ?
C8 N2 C3 126.4(2) . . ?
C7 C2 C3 120.2(2) . . ?
C7 C2 C1 119.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C20 N3 C031 118.1(2) . . ?
C20 N3 C5 118.7(2) . . ?
C031 N3 C5 117.7(2) . . ?
C110 O3 C111 117.90(19) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 N2 119.8(2) . . ?
C2 C3 N2 121.0(2) . . ?
C42 N4 C31 108.0(2) . . ?
C42 N4 C7 125.95(19) . . ?
C31 N4 C7 124.3(2) . . ?
C166 O4 C165 117.04(18) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 N3 121.0(2) . . ?
C4 C5 N3 118.1(2) . . ?
C50 N6 C61 108.27(19) . . ?
C50 N6 C45 124.28(19) . . ?
C61 N6 C45 127.4(2) . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.0(2) . . ?
C6 C7 N4 120.3(2) . . ?
C2 C7 N4 119.6(2) . . ?
C62 N7 C73 118.22(18) . . ?
C62 N7 C47 119.03(19) . . ?
C73 N7 C47 117.11(18) . . ?
C9 C8 N2 129.3(2) . . ?
C9 C8 C13 122.3(2) . . ?
N2 C8 C13 108.4(2) . . ?
C74 N8 C85 109.0(2) . . ?
C74 N8 C49 126.8(2) . . ?
C85 N8 C49 123.2(2) . . ?
C8 C9 C10 117.6(3) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C9 C10 C11 121.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C104 N10 C88 125.0(2) . . ?
C104 N10 C93 108.2(2) . . ?
C88 N10 C93 124.32(19) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C105 N11 C116 118.57(19) . . ?
C105 N11 C90 119.06(19) . . ?
C116 N11 C90 119.1(2) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C128 N12 C117 108.22(19) . . ?
C128 N12 C92 124.72(19) . . ?
C117 N12 C92 125.8(2) . . ?
C12 C13 C8 118.7(3) . . ?
C12 C13 C14 133.9(3) . . ?
C8 C13 C14 107.4(2) . . ?
C15 C14 C19 119.0(3) . . ?
C15 C14 C13 134.4(3) . . ?
C19 C14 C13 106.6(2) . . ?
C147 N14 C136 108.2(2) . . ?
C147 N14 C131 127.1(2) . . ?
C136 N14 C131 123.5(2) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C148 N15 C159 109.4(2) . . ?
C148 N15 C135 126.6(2) . . ?
C159 N15 C135 123.94(19) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C160 N16 C171 118.84(18) . . ?
C160 N16 C133 119.23(19) . . ?
C171 N16 C133 119.46(19) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 117.9(3) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C19 N2 128.8(2) . . ?
C18 C19 C14 121.9(2) . . ?
N2 C19 C14 109.2(2) . . ?
C21 C20 C25 118.7(3) . . ?
C21 C20 N3 123.0(2) . . ?
C25 C20 N3 118.3(3) . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 O1 117.5(3) . . ?
C24 C25 C20 121.3(3) . . ?
O1 C25 C20 121.1(2) . . ?
C27 C26 O1 119.2(3) . . ?
C27 C26 C031 119.7(3) . . ?
O1 C26 C031 121.1(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C031 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C031 C30 H30 119.2 . . ?
C30 C031 C26 118.2(3) . . ?
C30 C031 N3 123.6(2) . . ?
C26 C031 N3 118.2(2) . . ?
C32 C31 N4 127.7(2) . . ?
C32 C31 C36 123.2(2) . . ?
N4 C31 C36 109.1(2) . . ?
C33 C32 C31 116.6(3) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
C35 C34 C33 122.2(3) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C32 C33 C34 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 H35 120.8 . . ?
C36 C35 H35 120.8 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 C37 134.6(3) . . ?
C31 C36 C37 106.5(2) . . ?
C39 C38 C37 119.0(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C37 C42 118.6(3) . . ?
C38 C37 C36 133.8(3) . . ?
C42 C37 C36 107.4(2) . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 117.3(3) . . ?
C40 C41 H41 121.4 . . ?
C42 C41 H41 121.4 . . ?
C41 C42 N4 128.6(2) . . ?
C41 C42 C37 122.7(2) . . ?
N4 C42 C37 108.7(2) . . ?
C49 C44 C45 120.2(2) . . ?
C49 C44 C43 119.5(2) . . ?
C45 C44 C43 120.1(2) . . ?
N5 C43 C44 178.4(3) . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 N6 120.2(2) . . ?
C44 C45 N6 120.39(19) . . ?
C48 C47 C46 121.0(2) . . ?
C48 C47 N7 119.9(2) . . ?
C46 C47 N7 119.1(2) . . ?
C47 C46 C45 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C48 C49 119.8(2) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C44 119.8(2) . . ?
C48 C49 N8 120.2(2) . . ?
C44 C49 N8 119.8(2) . . ?
C57 C56 C61 118.7(2) . . ?
C57 C56 C55 133.9(2) . . ?
C61 C56 C55 107.4(2) . . ?
C54 C55 C50 118.9(2) . . ?
C54 C55 C56 134.2(2) . . ?
C50 C55 C56 106.9(2) . . ?
C53 C54 C55 118.9(3) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C51 C52 C53 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C51 C50 117.1(2) . . ?
C52 C51 H51 121.4 . . ?
C50 C51 H51 121.4 . . ?
C51 C50 C55 122.2(2) . . ?
C51 C50 N6 128.9(2) . . ?
C55 C50 N6 108.9(2) . . ?
C57 C58 C59 121.2(2) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 121.4(3) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C59 C60 C61 117.3(2) . . ?
C59 C60 H60 121.3 . . ?
C61 C60 H60 121.3 . . ?
C60 C61 C56 122.6(2) . . ?
C60 C61 N6 128.8(2) . . ?
C56 C61 N6 108.6(2) . . ?
C63 C62 C67 118.4(2) . . ?
C63 C62 N7 122.6(2) . . ?
C67 C62 N7 119.0(2) . . ?
C62 C63 C64 121.0(2) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C67 C66 C65 120.7(2) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 O2 117.2(2) . . ?
C66 C67 C62 121.0(2) . . ?
O2 C67 C62 121.7(2) . . ?
C69 C68 O2 117.8(2) . . ?
C69 C68 C73 120.9(2) . . ?
O2 C68 C73 121.4(2) . . ?
C68 C69 C70 120.6(2) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C71 C70 C69 119.6(2) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C71 C72 C73 120.9(2) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C68 C73 C72 118.2(2) . . ?
C68 C73 N7 119.3(2) . . ?
C72 C73 N7 122.4(2) . . ?
C75 C74 N8 129.1(2) . . ?
C75 C74 C79 122.6(2) . . ?
N8 C74 C79 108.3(2) . . ?
C74 C75 C76 117.8(3) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 H75 121.1 . . ?
C75 C76 C77 120.9(3) . . ?
C75 C76 H76 119.6 . . ?
C77 C76 H76 119.6 . . ?
C78 C77 C76 120.7(3) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C77 C78 C79 119.8(3) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C78 C79 C74 118.2(3) . . ?
C78 C79 C80 134.8(3) . . ?
C74 C79 C80 107.0(2) . . ?
C85 C80 C81 119.1(3) . . ?
C85 C80 C79 107.1(2) . . ?
C81 C80 C79 133.7(3) . . ?
C82 C81 C80 118.5(3) . . ?
C82 C81 H81 120.7 . . ?
C80 C81 H81 120.7 . . ?
C81 C82 C83 121.1(3) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 121.8(3) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C83 C84 C85 117.4(3) . . ?
C83 C84 H84 121.3 . . ?
C85 C84 H84 121.3 . . ?
C84 C85 N8 129.3(2) . . ?
C84 C85 C80 122.1(2) . . ?
N8 C85 C80 108.6(2) . . ?
N9 C86 C87 178.9(3) . . ?
C88 C87 C92 119.5(2) . . ?
C88 C87 C86 120.9(2) . . ?
C92 C87 C86 119.6(2) . . ?
C89 C88 C87 120.1(2) . . ?
C89 C88 N10 119.4(2) . . ?
C87 C88 N10 120.5(2) . . ?
C88 C89 C90 119.7(2) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C89 C90 C91 120.8(2) . . ?
C89 C90 N11 119.9(2) . . ?
C91 C90 N11 119.3(2) . . ?
C92 C91 C90 119.5(2) . . ?
C92 C91 H91 120.2 . . ?
C90 C91 H91 120.2 . . ?
C91 C92 C87 120.2(2) . . ?
C91 C92 N12 120.7(2) . . ?
C87 C92 N12 119.2(2) . . ?
C94 C93 C98 122.5(2) . . ?
C94 C93 N10 128.9(2) . . ?
C98 C93 N10 108.6(2) . . ?
C93 C94 C95 117.0(3) . . ?
C93 C94 H94 121.5 . . ?
C95 C94 H94 121.5 . . ?
C94 C95 C96 121.7(3) . . ?
C94 C95 H95 119.2 . . ?
C96 C95 H95 119.2 . . ?
C97 C96 C95 120.6(3) . . ?
C97 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C96 C97 C98 118.9(3) . . ?
C96 C97 H97 120.6 . . ?
C98 C97 H97 120.6 . . ?
C97 C98 C93 119.4(2) . . ?
C97 C98 C99 133.4(2) . . ?
C93 C98 C99 107.2(2) . . ?
C100 C99 C104 119.5(2) . . ?
C100 C99 C98 133.6(3) . . ?
C104 C99 C98 106.9(2) . . ?
C101 C100 C99 118.6(3) . . ?
C101 C100 H100 120.7 . . ?
C99 C100 H100 120.7 . . ?
C100 C101 C102 121.4(3) . . ?
C100 C101 H101 119.3 . . ?
C102 C101 H101 119.3 . . ?
C101 C102 C103 121.1(3) . . ?
C101 C102 H102 119.4 . . ?
C103 C102 H102 119.4 . . ?
C104 C103 C102 117.3(3) . . ?
C104 C103 H103 121.4 . . ?
C102 C103 H103 121.4 . . ?
C103 C104 C99 121.9(2) . . ?
C103 C104 N10 129.0(2) . . ?
C99 C104 N10 109.0(2) . . ?
C106 C105 C110 117.7(2) . . ?
C106 C105 N11 122.7(2) . . ?
C110 C105 N11 119.5(2) . . ?
C107 C106 C105 121.2(2) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C108 C107 C106 120.7(3) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 118.3(3) . . ?
C107 C108 H108 120.8 . . ?
C109 C108 H108 120.8 . . ?
C110 C109 C108 121.2(2) . . ?
C110 C109 H109 119.4 . . ?
C108 C109 H109 119.4 . . ?
O3 C110 C109 117.5(2) . . ?
O3 C110 C105 121.9(2) . . ?
C109 C110 C105 120.6(2) . . ?
C112 C111 O3 117.0(2) . . ?
C112 C111 C116 121.4(3) . . ?
O3 C111 C116 121.6(2) . . ?
C111 C112 C113 120.7(3) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C112 C113 C114 119.3(3) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C113 C114 C115 119.4(3) . . ?
C113 C114 H114 120.3 . . ?
C115 C114 H114 120.3 . . ?
C116 C115 C114 121.5(2) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C115 C116 C111 117.7(2) . . ?
C115 C116 N11 123.4(2) . . ?
C111 C116 N11 118.9(2) . . ?
C118 C117 N12 128.6(2) . . ?
C118 C117 C122 123.2(2) . . ?
N12 C117 C122 108.1(2) . . ?
C117 C118 C119 116.1(3) . . ?
C117 C118 H118 122.0 . . ?
C119 C118 H118 122.0 . . ?
C120 C119 C118 121.5(3) . . ?
C120 C119 H119 119.2 . . ?
C118 C119 H119 119.2 . . ?
C121 C120 C119 121.6(3) . . ?
C121 C120 H120 119.2 . . ?
C119 C120 H120 119.2 . . ?
C120 C121 C122 119.0(3) . . ?
C120 C121 H121 120.5 . . ?
C122 C121 H121 120.5 . . ?
C121 C122 C117 118.6(2) . . ?
C121 C122 C123 134.0(2) . . ?
C117 C122 C123 107.4(2) . . ?
C124 C123 C128 119.1(2) . . ?
C124 C123 C122 133.7(2) . . ?
C128 C123 C122 107.1(2) . . ?
C125 C124 C123 118.8(3) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C124 C125 C126 121.4(3) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
C125 C126 C127 121.2(3) . . ?
C125 C126 H126 119.4 . . ?
C127 C126 H126 119.4 . . ?
C128 C127 C126 116.8(2) . . ?
C128 C127 H127 121.6 . . ?
C126 C127 H127 121.6 . . ?
C127 C128 N12 128.4(2) . . ?
C127 C128 C123 122.6(2) . . ?
N12 C128 C123 109.0(2) . . ?
N13 C129 C130 178.8(3) . . ?
C131 C130 C135 119.9(2) . . ?
C131 C130 C129 120.6(2) . . ?
C135 C130 C129 119.4(2) . . ?
C132 C131 C130 119.6(2) . . ?
C132 C131 N14 120.1(2) . . ?
C130 C131 N14 120.3(2) . . ?
C133 C132 C131 119.9(2) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 121.2(2) . . ?
C132 C133 N16 120.2(2) . . ?
C134 C133 N16 118.6(2) . . ?
C135 C134 C133 119.3(2) . . ?
C135 C134 H134 120.4 . . ?
C133 C134 H134 120.4 . . ?
C134 C135 C130 120.1(2) . . ?
C134 C135 N15 120.1(2) . . ?
C130 C135 N15 119.56(19) . . ?
C137 C136 C141 123.3(2) . . ?
C137 C136 N14 128.0(2) . . ?
C141 C136 N14 108.7(2) . . ?
C136 C137 C138 117.8(3) . . ?
C136 C137 H137 121.1 . . ?
C138 C137 H137 121.1 . . ?
C137 C138 C139 119.9(3) . . ?
C137 C138 H138 120.0 . . ?
C139 C138 H138 120.0 . . ?
C140 C139 C138 121.3(3) . . ?
C140 C139 H139 119.4 . . ?
C138 C139 H139 119.4 . . ?
C139 C140 C141 119.5(3) . . ?
C139 C140 H140 120.2 . . ?
C141 C140 H140 120.2 . . ?
C136 C141 C140 118.2(3) . . ?
C136 C141 C142 107.2(2) . . ?
C140 C141 C142 134.6(3) . . ?
C143 C142 C147 118.6(2) . . ?
C143 C142 C141 133.8(3) . . ?
C147 C142 C141 107.5(2) . . ?
C144 C143 C142 119.3(3) . . ?
C144 C143 H143 120.4 . . ?
C142 C143 H143 120.4 . . ?
C143 C144 C145 120.7(3) . . ?
C143 C144 H144 119.6 . . ?
C145 C144 H144 119.6 . . ?
C146 C145 C144 121.7(3) . . ?
C146 C145 H145 119.1 . . ?
C144 C145 H145 119.1 . . ?
C147 C146 C145 116.9(3) . . ?
C147 C146 H146 121.5 . . ?
C145 C146 H146 121.5 . . ?
C146 C147 N14 129.0(2) . . ?
C146 C147 C142 122.8(2) . . ?
N14 C147 C142 108.3(2) . . ?
C149 C148 N15 129.1(2) . . ?
C149 C148 C153 123.2(2) . . ?
N15 C148 C153 107.7(2) . . ?
C148 C149 C150 117.2(3) . . ?
C148 C149 H149 121.4 . . ?
C150 C149 H149 121.4 . . ?
C149 C150 C151 120.9(3) . . ?
C149 C150 H150 119.6 . . ?
C151 C150 H150 119.6 . . ?
C152 C151 C150 121.4(3) . . ?
C152 C151 H151 119.3 . . ?
C150 C151 H151 119.3 . . ?
C151 C152 C153 119.1(3) . . ?
C151 C152 H152 120.4 . . ?
C153 C152 H152 120.4 . . ?
C152 C153 C148 118.2(3) . . ?
C152 C153 C154 134.0(2) . . ?
C148 C153 C154 107.8(2) . . ?
C155 C154 C159 118.6(3) . . ?
C155 C154 C153 134.8(2) . . ?
C159 C154 C153 106.5(2) . . ?
C156 C155 C154 119.5(3) . . ?
C156 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
C155 C156 C157 121.5(3) . . ?
C155 C156 H156 119.3 . . ?
C157 C156 H156 119.3 . . ?
C158 C157 C156 120.3(3) . . ?
C158 C157 H157 119.9 . . ?
C156 C157 H157 119.9 . . ?
C159 C158 C157 118.5(3) . . ?
C159 C158 H158 120.8 . . ?
C157 C158 H158 120.8 . . ?
C158 C159 N15 129.8(2) . . ?
C158 C159 C154 121.6(2) . . ?
N15 C159 C154 108.5(2) . . ?
C161 C160 C165 117.5(2) . . ?
C161 C160 N16 124.3(2) . . ?
C165 C160 N16 118.3(2) . . ?
C162 C161 C160 121.8(2) . . ?
C162 C161 H161 119.1 . . ?
C160 C161 H161 119.1 . . ?
C163 C162 C161 120.0(3) . . ?
C163 C162 H162 120.0 . . ?
C161 C162 H162 120.0 . . ?
C162 C163 C164 119.2(3) . . ?
C162 C163 H163 120.4 . . ?
C164 C163 H163 120.4 . . ?
C165 C164 C163 121.0(3) . . ?
C165 C164 H164 119.5 . . ?
C163 C164 H164 119.5 . . ?
C164 C165 O4 118.0(2) . . ?
C164 C165 C160 120.6(2) . . ?
O4 C165 C160 121.4(2) . . ?
C167 C166 O4 117.7(2) . . ?
C167 C166 C171 120.8(2) . . ?
O4 C166 C171 121.5(2) . . ?
C168 C167 C166 120.8(2) . . ?
C168 C167 H167 119.6 . . ?
C166 C167 H167 119.6 . . ?
C167 C168 C169 119.2(3) . . ?
C167 C168 H168 120.4 . . ?
C169 C168 H168 120.4 . . ?
C168 C169 C170 120.4(3) . . ?
C168 C169 H169 119.8 . . ?
C170 C169 H169 119.8 . . ?
C171 C170 C169 120.3(2) . . ?
C171 C170 H170 119.9 . . ?
C169 C170 H170 119.9 . . ?
C170 C171 C166 118.5(2) . . ?
C170 C171 N16 122.7(2) . . ?
C166 C171 N16 118.7(2) . . ?
C58 C57 C56 118.7(2) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1912716'
loop_
_audit_author_name
_audit_author_address
'Kaiqi Ye'
;Jilin University
China
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H58 N4 O'
_chemical_formula_weight         839.09

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   38.7107(19)
_cell_length_b                   11.7637(6)
_cell_length_c                   21.4913(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.148(3)
_cell_angle_gamma                90
_cell_volume                     9687.9(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.8887
_cell_measurement_theta_max      27.4982

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63220
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.888
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9515
_reflns_number_gt                7119
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0439P)²+9.7933P] 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         9515
_refine_ls_number_parameters     589
_refine_ls_number_restraints     1008
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_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 0.23268(3) 0.88276(12) 0.65271(6) 0.0313(3) Uani 1 1 d . U . . .
N1 N 0.40524(3) 0.79947(12) 0.61910(6) 0.0164(3) Uani 1 1 d . U . . .
N2 N 0.34923(4) 0.61888(12) 0.42656(6) 0.0172(3) Uani 1 1 d . U . . .
N3 N 0.43741(4) 0.64282(14) 0.49741(7) 0.0286(4) Uani 1 1 d . U . . .
N4 N 0.27874(4) 0.78824(13) 0.57497(6) 0.0206(3) Uani 1 1 d . U . . .
C1 C 0.52666(6) 1.1740(2) 0.67314(9) 0.0415(6) Uani 1 1 d . U . . .
H1A H 0.512916 1.201049 0.705111 0.062 Uiso 1 1 calc R U . . .
H1B H 0.544923 1.229552 0.668065 0.062 Uiso 1 1 calc R U . . .
H1C H 0.537438 1.100888 0.686325 0.062 Uiso 1 1 calc R U . . .
C2 C 0.50276(5) 1.15913(16) 0.61042(8) 0.0258(4) Uani 1 1 d . U . . .
C3 C 0.47372(5) 1.07169(15) 0.61423(8) 0.0200(4) Uani 1 1 d . U . . .
C4 C 0.47256(4) 1.00389(15) 0.66687(8) 0.0181(4) Uani 1 1 d . U . . .
H4 H 0.488491 1.017827 0.703927 0.022 Uiso 1 1 calc R U . . .
C5 C 0.44837(4) 0.91561(14) 0.66622(7) 0.0150(3) Uani 1 1 d . U . . .
C6 C 0.42495(4) 0.89626(14) 0.61085(7) 0.0155(3) Uani 1 1 d . U . . .
C7 C 0.37465(4) 0.76596(14) 0.57931(7) 0.0160(3) Uani 1 1 d . U . . .
C8 C 0.37704(4) 0.70657(14) 0.52360(7) 0.0153(3) Uani 1 1 d . U . . .
C9 C 0.34655(4) 0.67663(14) 0.48374(7) 0.0158(3) Uani 1 1 d . U . . .
C10 C 0.34650(4) 0.50162(14) 0.41717(8) 0.0163(3) Uani 1 1 d . U . . .
C11 C 0.34725(4) 0.47827(14) 0.35322(8) 0.0164(3) Uani 1 1 d . U . . .
C12 C 0.34524(4) 0.36613(15) 0.33232(8) 0.0180(4) Uani 1 1 d . U . . .
H12 H 0.344945 0.350281 0.288904 0.022 Uiso 1 1 calc R U . . .
C13 C 0.34368(4) 0.27734(15) 0.37427(8) 0.0199(4) Uani 1 1 d . U . . .
C14 C 0.34437(5) 0.15273(15) 0.35338(8) 0.0220(4) Uani 1 1 d . U . . .
C15 C 0.38142(5) 0.10684(16) 0.37352(10) 0.0301(4) Uani 1 1 d . U . . .
H15A H 0.387537 0.114434 0.419166 0.045 Uiso 1 1 calc R U . . .
H15B H 0.398012 0.150285 0.352479 0.045 Uiso 1 1 calc R U . . .
H15C H 0.382360 0.026520 0.361773 0.045 Uiso 1 1 calc R U . . .
C16 C 0.33948(9) 0.6971(2) 0.13079(10) 0.0646(9) Uani 1 1 d . U . . .
H16A H 0.315565 0.711789 0.138685 0.097 Uiso 1 1 calc R U . . .
H16B H 0.344409 0.615528 0.134933 0.097 Uiso 1 1 calc R U . . .
H16C H 0.342070 0.722007 0.088179 0.097 Uiso 1 1 calc R U . . .
C17 C 0.36501(5) 0.76245(16) 0.17835(9) 0.0275(4) Uani 1 1 d . U . . .
C18 C 0.35821(8) 0.88843(19) 0.16478(10) 0.0510(7) Uani 1 1 d . U . . .
H18A H 0.334555 0.907779 0.172461 0.076 Uiso 1 1 calc R U . . .
H18B H 0.360522 0.904364 0.120800 0.076 Uiso 1 1 calc R U . . .
H18C H 0.375183 0.934033 0.192350 0.076 Uiso 1 1 calc R U . . .
C19 C 0.40223(8) 0.7335(3) 0.16871(13) 0.0796(11) Uani 1 1 d . U . . .
H19A H 0.405242 0.748770 0.124976 0.119 Uiso 1 1 calc R U . . .
H19B H 0.406774 0.652979 0.178171 0.119 Uiso 1 1 calc R U . . .
H19C H 0.418614 0.780286 0.196792 0.119 Uiso 1 1 calc R U . . .
C20 C 0.35984(4) 0.72955(15) 0.24567(8) 0.0200(4) Uani 1 1 d . U . . .
C21 C 0.36201(5) 0.81062(15) 0.29401(8) 0.0235(4) Uani 1 1 d . U . . .
H21 H 0.366100 0.887698 0.284063 0.028 Uiso 1 1 calc R U . . .
C22 C 0.35847(5) 0.78350(15) 0.35562(8) 0.0220(4) Uani 1 1 d . U . . .
H22 H 0.359718 0.840417 0.387225 0.026 Uiso 1 1 calc R U . . .
C23 C 0.35306(4) 0.67044(15) 0.36936(8) 0.0171(4) Uani 1 1 d . U . . .
C24 C 0.34487(5) 0.41487(15) 0.46057(8) 0.0207(4) Uani 1 1 d . U . . .
H24 H 0.344561 0.430786 0.503825 0.025 Uiso 1 1 calc R U . . .
C25 C 0.34371(5) 0.30451(15) 0.43827(8) 0.0227(4) Uani 1 1 d . U . . .
H25 H 0.342891 0.244114 0.467377 0.027 Uiso 1 1 calc R U . . .
C26 C 0.35136(4) 0.58589(14) 0.32270(8) 0.0157(3) Uani 1 1 d . U . . .
C27 C 0.35462(4) 0.61653(15) 0.26106(8) 0.0178(4) Uani 1 1 d . U . . .
H27 H 0.353264 0.559787 0.229352 0.021 Uiso 1 1 calc R U . . .
C28 C 0.31823(5) 0.08175(17) 0.38398(10) 0.0355(5) Uani 1 1 d . U . . .
H28A H 0.325146 0.080742 0.429641 0.053 Uiso 1 1 calc R U . . .
H28B H 0.317893 0.003851 0.367737 0.053 Uiso 1 1 calc R U . . .
H28C H 0.294909 0.115199 0.374147 0.053 Uiso 1 1 calc R U . . .
C29 C 0.33520(6) 0.14138(17) 0.28187(9) 0.0353(5) Uani 1 1 d . U . . .
H29A H 0.333259 0.060739 0.270482 0.053 Uiso 1 1 calc R U . . .
H29B H 0.353566 0.176724 0.261404 0.053 Uiso 1 1 calc R U . . .
H29C H 0.312916 0.179441 0.268033 0.053 Uiso 1 1 calc R U . . .
C30 C 0.41072(4) 0.67242(15) 0.50845(8) 0.0183(4) Uani 1 1 d . U . . .
C31 C 0.34230(4) 0.79092(15) 0.59595(8) 0.0174(4) Uani 1 1 d . U . . .
H31 H 0.340656 0.829979 0.634111 0.021 Uiso 1 1 calc R U . . .
C32 C 0.31214(4) 0.75882(15) 0.55680(8) 0.0179(4) Uani 1 1 d . U . . .
C33 C 0.31413(4) 0.70246(15) 0.50074(8) 0.0180(4) Uani 1 1 d . U . . .
H33 H 0.293399 0.681598 0.474053 0.022 Uiso 1 1 calc R U . . .
C34 C 0.26846(4) 0.72511(16) 0.62569(8) 0.0215(4) Uani 1 1 d . U . . .
C35 C 0.27983(5) 0.61468(18) 0.63889(9) 0.0308(5) Uani 1 1 d . U . . .
H35 H 0.295592 0.580454 0.614392 0.037 Uiso 1 1 calc R U . . .
C36 C 0.26844(5) 0.5533(2) 0.68762(10) 0.0380(5) Uani 1 1 d . U . . .
H36 H 0.276729 0.478286 0.696721 0.046 Uiso 1 1 calc R U . . .
C37 C 0.24503(5) 0.6021(2) 0.72267(9) 0.0355(5) Uani 1 1 d . U . . .
H37 H 0.236823 0.559956 0.755306 0.043 Uiso 1 1 calc R U . . .
C38 C 0.23354(5) 0.71207(19) 0.71034(9) 0.0314(5) Uani 1 1 d . U . . .
H38 H 0.217553 0.745705 0.734589 0.038 Uiso 1 1 calc R U . . .
C39 C 0.24538(4) 0.77297(17) 0.66260(8) 0.0241(4) Uani 1 1 d . U . . .
C40 C 0.24831(4) 0.95073(17) 0.61227(8) 0.0228(4) Uani 1 1 d . U . . .
C41 C 0.23967(5) 1.06461(18) 0.61091(9) 0.0285(4) Uani 1 1 d . U . . .
H41 H 0.224191 1.092890 0.637829 0.034 Uiso 1 1 calc R U . . .
C42 C 0.25347(5) 1.13759(19) 0.57047(10) 0.0369(5) Uani 1 1 d . U . . .
H42 H 0.247823 1.216211 0.569871 0.044 Uiso 1 1 calc R U . . .
C43 C 0.27560(6) 1.0951(2) 0.53085(10) 0.0406(5) Uani 1 1 d . U . . .
H43 H 0.285093 1.144687 0.502781 0.049 Uiso 1 1 calc R U . . .
C44 C 0.28397(5) 0.98051(18) 0.53192(9) 0.0327(5) Uani 1 1 d . U . . .
H44 H 0.298920 0.952251 0.504051 0.039 Uiso 1 1 calc R U . . .
C45 C 0.27083(4) 0.90623(16) 0.57311(8) 0.0206(4) Uani 1 1 d . U . . .
C46 C 0.41571(4) 0.75662(14) 0.67943(7) 0.0159(3) Uani 1 1 d . U . . .
C47 C 0.40484(4) 0.65857(15) 0.70656(8) 0.0194(4) Uani 1 1 d . U . . .
H47 H 0.386586 0.613047 0.685370 0.023 Uiso 1 1 calc R U . . .
C48 C 0.42154(4) 0.62916(15) 0.76572(8) 0.0207(4) Uani 1 1 d . U . . .
H48 H 0.414573 0.561713 0.784842 0.025 Uiso 1 1 calc R U . . .
C49 C 0.44846(4) 0.69550(15) 0.79857(8) 0.0173(4) Uani 1 1 d . U . . .
C50 C 0.45843(4) 0.79440(15) 0.77024(8) 0.0173(4) Uani 1 1 d . U . . .
H50 H 0.476263 0.841016 0.791859 0.021 Uiso 1 1 calc R U . . .
C51 C 0.44238(4) 0.82575(14) 0.71013(7) 0.0150(3) Uani 1 1 d . U . . .
C52 C 0.52538(5) 1.11523(17) 0.56230(9) 0.0292(4) Uani 1 1 d . U . . .
H52A H 0.535530 1.041624 0.576236 0.044 Uiso 1 1 calc R U . . .
H52B H 0.544131 1.169745 0.558644 0.044 Uiso 1 1 calc R U . . .
H52C H 0.510918 1.106310 0.521318 0.044 Uiso 1 1 calc R U . . .
C53 C 0.48733(6) 1.27531(16) 0.58951(10) 0.0341(5) Uani 1 1 d . U . . .
H53A H 0.471743 1.267009 0.549672 0.051 Uiso 1 1 calc R U . . .
H53B H 0.506254 1.327992 0.583864 0.051 Uiso 1 1 calc R U . . .
H53C H 0.474150 1.305187 0.621629 0.051 Uiso 1 1 calc R U . . .
C54 C 0.44866(5) 1.05175(15) 0.56092(8) 0.0216(4) Uani 1 1 d . U . . .
H54 H 0.448598 1.099487 0.525251 0.026 Uiso 1 1 calc R U . . .
C55 C 0.42426(4) 0.96574(15) 0.55852(8) 0.0197(4) Uani 1 1 d . U . . .
H55 H 0.407531 0.954468 0.522207 0.024 Uiso 1 1 calc R U . . .
C56 C 0.46817(5) 0.65406(16) 0.86171(8) 0.0217(4) Uani 1 1 d . U . . .
C57 C 0.48237(5) 0.75312(17) 0.90374(8) 0.0293(4) Uani 1 1 d . U . . .
H57A H 0.499219 0.796168 0.883105 0.044 Uiso 1 1 calc R U . . .
H57B H 0.493917 0.723645 0.944039 0.044 Uiso 1 1 calc R U . . .
H57C H 0.463085 0.803079 0.911023 0.044 Uiso 1 1 calc R U . . .
C58 C 0.49900(5) 0.58083(18) 0.84772(9) 0.0337(5) Uani 1 1 d . U . . .
H58A H 0.490207 0.515529 0.821897 0.051 Uiso 1 1 calc R U . . .
H58B H 0.512125 0.553842 0.887307 0.051 Uiso 1 1 calc R U . . .
H58C H 0.514344 0.626408 0.825012 0.051 Uiso 1 1 calc R U . . .
C59 C 0.44470(5) 0.5830(2) 0.89861(9) 0.0368(5) Uani 1 1 d . U . . .
H59A H 0.423932 0.627127 0.904437 0.055 Uiso 1 1 calc R U . . .
H59B H 0.457585 0.563041 0.939748 0.055 Uiso 1 1 calc R U . . .
H59C H 0.437599 0.513337 0.875190 0.055 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 C40 1.382(2) . ?
O1 C39 1.388(2) . ?
N1 C6 1.396(2) . ?
N1 C46 1.397(2) . ?
N1 C7 1.415(2) . ?
N2 C10 1.396(2) . ?
N2 C23 1.397(2) . ?
N2 C9 1.421(2) . ?
N3 C30 1.147(2) . ?
N4 C45 1.421(2) . ?
N4 C34 1.421(2) . ?
N4 C32 1.445(2) . ?
C1 C2 1.533(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C53 1.533(3) . ?
C2 C3 1.534(2) . ?
C2 C52 1.536(3) . ?
C3 C4 1.390(2) . ?
C3 C54 1.412(2) . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 C51 1.457(2) . ?
C6 C55 1.388(2) . ?
C7 C31 1.382(2) . ?
C7 C8 1.401(2) . ?
C8 C9 1.402(2) . ?
C8 C30 1.445(2) . ?
C9 C33 1.390(2) . ?
C10 C24 1.390(2) . ?
C10 C11 1.406(2) . ?
C11 C12 1.392(2) . ?
C11 C26 1.445(2) . ?
C12 C13 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C25 1.412(2) . ?
C13 C14 1.534(2) . ?
C14 C28 1.531(2) . ?
C14 C29 1.533(3) . ?
C14 C15 1.536(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.525(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.523(3) . ?
C17 C18 1.526(3) . ?
C17 C20 1.538(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C27 1.392(2) . ?
C20 C21 1.404(2) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(2) . ?
C22 H22 0.9500 . ?
C23 C26 1.407(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.396(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 C39 1.395(2) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(3) . ?
C38 H38 0.9500 . ?
C40 C41 1.380(3) . ?
C40 C45 1.397(2) . ?
C41 C42 1.382(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C46 C47 1.384(2) . ?
C46 C51 1.403(2) . ?
C47 C48 1.386(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.409(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(2) . ?
C49 C56 1.539(2) . ?
C50 C51 1.401(2) . ?
C50 H50 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.380(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.528(3) . ?
C56 C59 1.536(2) . ?
C56 C58 1.536(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 O1 C39 117.24(14) . . ?
C6 N1 C46 108.69(13) . . ?
C6 N1 C7 125.18(14) . . ?
C46 N1 C7 124.65(14) . . ?
C10 N2 C23 108.48(13) . . ?
C10 N2 C9 125.75(14) . . ?
C23 N2 C9 125.68(14) . . ?
C45 N4 C34 116.71(14) . . ?
C45 N4 C32 115.07(14) . . ?
C34 N4 C32 116.14(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C53 C2 C1 108.51(17) . . ?
C53 C2 C3 110.82(16) . . ?
C1 C2 C3 112.65(15) . . ?
C53 C2 C52 109.74(15) . . ?
C1 C2 C52 107.42(17) . . ?
C3 C2 C52 107.61(15) . . ?
C4 C3 C54 117.86(16) . . ?
C4 C3 C2 122.45(16) . . ?
C54 C3 C2 119.49(15) . . ?
C3 C4 C5 121.16(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.61(15) . . ?
C4 C5 C51 134.48(15) . . ?
C6 C5 C51 106.70(14) . . ?
C55 C6 N1 129.45(15) . . ?
C55 C6 C5 121.72(15) . . ?
N1 C6 C5 108.82(14) . . ?
C31 C7 C8 119.96(15) . . ?
C31 C7 N1 119.73(15) . . ?
C8 C7 N1 120.31(14) . . ?
C7 C8 C9 119.73(14) . . ?
C7 C8 C30 120.16(15) . . ?
C9 C8 C30 120.06(15) . . ?
C33 C9 C8 119.88(15) . . ?
C33 C9 N2 120.75(15) . . ?
C8 C9 N2 119.37(14) . . ?
C24 C10 N2 129.66(15) . . ?
C24 C10 C11 121.45(16) . . ?
N2 C10 C11 108.83(14) . . ?
C12 C11 C10 119.51(15) . . ?
C12 C11 C26 133.51(15) . . ?
C10 C11 C26 106.94(14) . . ?
C13 C12 C11 120.64(15) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C25 117.95(16) . . ?
C12 C13 C14 121.69(15) . . ?
C25 C13 C14 120.24(16) . . ?
C28 C14 C29 108.05(16) . . ?
C28 C14 C13 110.82(14) . . ?
C29 C14 C13 111.42(15) . . ?
C28 C14 C15 109.58(16) . . ?
C29 C14 C15 109.04(15) . . ?
C13 C14 C15 107.92(14) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C16 109.4(2) . . ?
C19 C17 C18 109.4(2) . . ?
C16 C17 C18 106.47(19) . . ?
C19 C17 C20 108.87(17) . . ?
C16 C17 C20 110.21(16) . . ?
C18 C17 C20 112.48(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C20 C21 117.94(15) . . ?
C27 C20 C17 120.44(15) . . ?
C21 C20 C17 121.54(16) . . ?
C22 C21 C20 123.12(17) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C23 C22 C21 117.56(16) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C22 C23 N2 129.98(15) . . ?
C22 C23 C26 121.34(15) . . ?
N2 C23 C26 108.66(14) . . ?
C25 C24 C10 117.34(15) . . ?
C25 C24 H24 121.3 . . ?
C10 C24 H24 121.3 . . ?
C24 C25 C13 123.07(16) . . ?
C24 C25 H25 118.5 . . ?
C13 C25 H25 118.5 . . ?
C27 C26 C23 119.50(15) . . ?
C27 C26 C11 133.45(15) . . ?
C23 C26 C11 107.03(14) . . ?
C20 C27 C26 120.53(15) . . ?
C20 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C14 C28 H28A 109.5 . . ?
C14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C8 178.18(19) . . ?
C7 C31 C32 119.97(15) . . ?
C7 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 120.67(15) . . ?
C33 C32 N4 120.75(15) . . ?
C31 C32 N4 118.56(15) . . ?
C32 C33 C9 119.75(15) . . ?
C32 C33 H33 120.1 . . ?
C9 C33 H33 120.1 . . ?
C35 C34 C39 118.14(17) . . ?
C35 C34 N4 122.05(16) . . ?
C39 C34 N4 119.78(17) . . ?
C34 C35 C36 120.88(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.18(19) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.75(18) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 O1 116.66(16) . . ?
C38 C39 C34 121.32(19) . . ?
O1 C39 C34 122.01(16) . . ?
C41 C40 O1 116.64(16) . . ?
C41 C40 C45 121.42(17) . . ?
O1 C40 C45 121.90(17) . . ?
C40 C41 C42 120.14(17) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C45 121.07(18) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 117.64(17) . . ?
C44 C45 N4 122.36(15) . . ?
C40 C45 N4 119.97(16) . . ?
C47 C46 N1 128.76(15) . . ?
C47 C46 C51 122.14(15) . . ?
N1 C46 C51 108.94(14) . . ?
C46 C47 C48 117.66(16) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C47 C48 C49 122.48(16) . . ?
C47 C48 H48 118.8 . . ?
C49 C48 H48 118.8 . . ?
C50 C49 C48 118.35(15) . . ?
C50 C49 C56 121.11(15) . . ?
C48 C49 C56 120.36(15) . . ?
C49 C50 C51 120.59(16) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C46 118.77(15) . . ?
C50 C51 C5 134.23(15) . . ?
C46 C51 C5 106.85(14) . . ?
C2 C52 H52A 109.5 . . ?
C2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C2 C53 H53A 109.5 . . ?
C2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C3 122.68(16) . . ?
C55 C54 H54 118.7 . . ?
C3 C54 H54 118.7 . . ?
C54 C55 C6 117.84(16) . . ?
C54 C55 H55 121.1 . . ?
C6 C55 H55 121.1 . . ?
C57 C56 C59 107.44(15) . . ?
C57 C56 C58 108.60(16) . . ?
C59 C56 C58 109.19(16) . . ?
C57 C56 C49 111.81(15) . . ?
C59 C56 C49 111.85(15) . . ?
C58 C56 C49 107.88(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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
C53 C2 C3 C4 -129.65(18) . . . . ?
C1 C2 C3 C4 -7.9(3) . . . . ?
C52 C2 C3 C4 110.36(19) . . . . ?
C53 C2 C3 C54 55.7(2) . . . . ?
C1 C2 C3 C54 177.45(18) . . . . ?
C52 C2 C3 C54 -64.3(2) . . . . ?
C54 C3 C4 C5 2.7(3) . . . . ?
C2 C3 C4 C5 -172.05(16) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C3 C4 C5 C51 173.94(17) . . . . ?
C46 N1 C6 C55 178.64(16) . . . . ?
C7 N1 C6 C55 -14.8(3) . . . . ?
C46 N1 C6 C5 0.22(18) . . . . ?
C7 N1 C6 C5 166.81(15) . . . . ?
C4 C5 C6 C55 -3.2(2) . . . . ?
C51 C5 C6 C55 -178.67(15) . . . . ?
C4 C5 C6 N1 175.41(14) . . . . ?
C51 C5 C6 N1 -0.10(17) . . . . ?
C6 N1 C7 C31 -98.56(19) . . . . ?
C46 N1 C7 C31 66.0(2) . . . . ?
C6 N1 C7 C8 82.2(2) . . . . ?
C46 N1 C7 C8 -113.31(18) . . . . ?
C31 C7 C8 C9 2.5(2) . . . . ?
N1 C7 C8 C9 -178.25(15) . . . . ?
C31 C7 C8 C30 -175.10(16) . . . . ?
N1 C7 C8 C30 4.2(2) . . . . ?
C7 C8 C9 C33 -2.2(2) . . . . ?
C30 C8 C9 C33 175.35(16) . . . . ?
C7 C8 C9 N2 178.44(15) . . . . ?
C30 C8 C9 N2 -4.0(2) . . . . ?
C10 N2 C9 C33 -82.0(2) . . . . ?
C23 N2 C9 C33 94.1(2) . . . . ?
C10 N2 C9 C8 97.3(2) . . . . ?
C23 N2 C9 C8 -86.5(2) . . . . ?
C23 N2 C10 C24 174.87(17) . . . . ?
C9 N2 C10 C24 -8.4(3) . . . . ?
C23 N2 C10 C11 -2.22(18) . . . . ?
C9 N2 C10 C11 174.47(15) . . . . ?
C24 C10 C11 C12 2.0(2) . . . . ?
N2 C10 C11 C12 179.37(14) . . . . ?
C24 C10 C11 C26 -176.13(15) . . . . ?
N2 C10 C11 C26 1.24(18) . . . . ?
C10 C11 C12 C13 -2.1(2) . . . . ?
C26 C11 C12 C13 175.39(17) . . . . ?
C11 C12 C13 C25 0.8(2) . . . . ?
C11 C12 C13 C14 -175.08(15) . . . . ?
C12 C13 C14 C28 -138.54(18) . . . . ?
C25 C13 C14 C28 45.6(2) . . . . ?
C12 C13 C14 C29 -18.2(2) . . . . ?
C25 C13 C14 C29 165.97(16) . . . . ?
C12 C13 C14 C15 101.48(19) . . . . ?
C25 C13 C14 C15 -74.3(2) . . . . ?
C19 C17 C20 C27 -77.8(2) . . . . ?
C16 C17 C20 C27 42.2(3) . . . . ?
C18 C17 C20 C27 160.84(19) . . . . ?
C19 C17 C20 C21 98.9(2) . . . . ?
C16 C17 C20 C21 -141.1(2) . . . . ?
C18 C17 C20 C21 -22.5(3) . . . . ?
C27 C20 C21 C22 -1.4(3) . . . . ?
C17 C20 C21 C22 -178.13(17) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 N2 178.80(17) . . . . ?
C21 C22 C23 C26 0.3(3) . . . . ?
C10 N2 C23 C22 -176.33(17) . . . . ?
C9 N2 C23 C22 7.0(3) . . . . ?
C10 N2 C23 C26 2.33(18) . . . . ?
C9 N2 C23 C26 -174.36(14) . . . . ?
N2 C10 C24 C25 -177.30(16) . . . . ?
C11 C10 C24 C25 -0.5(2) . . . . ?
C10 C24 C25 C13 -0.8(3) . . . . ?
C12 C13 C25 C24 0.7(3) . . . . ?
C14 C13 C25 C24 176.64(16) . . . . ?
C22 C23 C26 C27 -1.1(2) . . . . ?
N2 C23 C26 C27 -179.85(14) . . . . ?
C22 C23 C26 C11 177.26(15) . . . . ?
N2 C23 C26 C11 -1.54(18) . . . . ?
C12 C11 C26 C27 0.4(3) . . . . ?
C10 C11 C26 C27 178.16(17) . . . . ?
C12 C11 C26 C23 -177.57(18) . . . . ?
C10 C11 C26 C23 0.19(18) . . . . ?
C21 C20 C27 C26 0.6(2) . . . . ?
C17 C20 C27 C26 177.35(15) . . . . ?
C23 C26 C27 C20 0.6(2) . . . . ?
C11 C26 C27 C20 -177.18(17) . . . . ?
C8 C7 C31 C32 -1.2(3) . . . . ?
N1 C7 C31 C32 179.59(15) . . . . ?
C7 C31 C32 C33 -0.5(3) . . . . ?
C7 C31 C32 N4 -178.77(15) . . . . ?
C45 N4 C32 C33 -109.83(18) . . . . ?
C34 N4 C32 C33 108.69(18) . . . . ?
C45 N4 C32 C31 68.5(2) . . . . ?
C34 N4 C32 C31 -73.0(2) . . . . ?
C31 C32 C33 C9 0.7(3) . . . . ?
N4 C32 C33 C9 178.98(15) . . . . ?
C8 C9 C33 C32 0.7(2) . . . . ?
N2 C9 C33 C32 179.96(15) . . . . ?
C45 N4 C34 C35 -168.70(17) . . . . ?
C32 N4 C34 C35 -27.9(2) . . . . ?
C45 N4 C34 C39 13.4(2) . . . . ?
C32 N4 C34 C39 154.21(16) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
N4 C34 C35 C36 -177.85(17) . . . . ?
C34 C35 C36 C37 1.1(3) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C37 C38 C39 O1 179.82(17) . . . . ?
C37 C38 C39 C34 0.9(3) . . . . ?
C40 O1 C39 C38 169.98(16) . . . . ?
C40 O1 C39 C34 -11.1(2) . . . . ?
C35 C34 C39 C38 -1.2(3) . . . . ?
N4 C34 C39 C38 176.86(16) . . . . ?
C35 C34 C39 O1 -179.98(17) . . . . ?
N4 C34 C39 O1 -2.0(3) . . . . ?
C39 O1 C40 C41 -169.38(16) . . . . ?
C39 O1 C40 C45 12.7(2) . . . . ?
O1 C40 C41 C42 -178.26(17) . . . . ?
C45 C40 C41 C42 -0.3(3) . . . . ?
C40 C41 C42 C43 0.9(3) . . . . ?
C41 C42 C43 C44 -0.3(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C40 1.4(3) . . . . ?
C43 C44 C45 N4 179.52(19) . . . . ?
C41 C40 C45 C44 -0.8(3) . . . . ?
O1 C40 C45 C44 176.99(17) . . . . ?
C41 C40 C45 N4 -178.96(16) . . . . ?
O1 C40 C45 N4 -1.1(3) . . . . ?
C34 N4 C45 C44 170.06(17) . . . . ?
C32 N4 C45 C44 28.8(2) . . . . ?
C34 N4 C45 C40 -11.9(2) . . . . ?
C32 N4 C45 C40 -153.14(16) . . . . ?
C6 N1 C46 C47 -175.81(16) . . . . ?
C7 N1 C46 C47 17.5(3) . . . . ?
C6 N1 C46 C51 -0.25(18) . . . . ?
C7 N1 C46 C51 -166.93(15) . . . . ?
N1 C46 C47 C48 174.38(16) . . . . ?
C51 C46 C47 C48 -0.7(2) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C47 C48 C49 C56 -174.98(16) . . . . ?
C48 C49 C50 C51 -1.0(2) . . . . ?
C56 C49 C50 C51 174.12(15) . . . . ?
C49 C50 C51 C46 1.0(2) . . . . ?
C49 C50 C51 C5 -173.97(17) . . . . ?
C47 C46 C51 C50 -0.1(2) . . . . ?
N1 C46 C51 C50 -176.05(14) . . . . ?
C47 C46 C51 C5 176.09(15) . . . . ?
N1 C46 C51 C5 0.18(18) . . . . ?
C4 C5 C51 C50 0.9(3) . . . . ?
C6 C5 C51 C50 175.34(18) . . . . ?
C4 C5 C51 C46 -174.53(18) . . . . ?
C6 C5 C51 C46 -0.05(18) . . . . ?
C4 C3 C54 C55 -2.5(3) . . . . ?
C2 C3 C54 C55 172.47(16) . . . . ?
C3 C54 C55 C6 -0.6(3) . . . . ?
N1 C6 C55 C54 -174.83(16) . . . . ?
C5 C6 C55 C54 3.4(2) . . . . ?
C50 C49 C56 C57 32.6(2) . . . . ?
C48 C49 C56 C57 -152.32(16) . . . . ?
C50 C49 C56 C59 153.20(17) . . . . ?
C48 C49 C56 C59 -31.8(2) . . . . ?
C50 C49 C56 C58 -86.7(2) . . . . ?
C48 C49 C56 C58 88.33(19) . . . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.045

