# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_180220LT_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2206gs
_database_code_depnum_ccdc_archive 'CCDC 1906824'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9TC04536H 2019
_audit_update_record             
;
2019-03-31 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 N3 O2'
_chemical_formula_weight         701.83

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                   10.3324(4)
_cell_length_b                   14.3340(5)
_cell_length_c                   26.1832(10)
_cell_angle_alpha                77.029(2)
_cell_angle_beta                 80.766(2)
_cell_angle_gamma                74.062(2)
_cell_volume                     3613.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.2897
_cell_measurement_theta_max      26.3285

_exptl_crystal_description       Lump
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_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       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            57089
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.802
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14633
_reflns_number_gt                10668
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0418P)²+1.5025P] 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         14633
_refine_ls_number_parameters     981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 1.14609(13) 0.47368(9) 0.29952(5) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.62086(13) 0.23979(9) 0.35897(5) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.90122(13) 0.24175(9) 0.12379(5) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.37483(13) 0.00716(9) 0.18723(5) 0.0333(3) Uani 1 1 d . . . . .
N1 N 0.83381(14) 0.09642(9) 0.58714(5) 0.0214(3) Uani 1 1 d . . . . .
N2 N 0.90618(14) 0.33261(9) 0.35125(5) 0.0202(3) Uani 1 1 d . . . . .
N3 N 1.25138(14) 0.32334(9) 0.54066(5) 0.0204(3) Uani 1 1 d . . . . .
N4 N 0.23411(14) 0.19123(9) -0.04786(5) 0.0203(3) Uani 1 1 d . . . . .
N5 N 0.61446(14) 0.14815(9) 0.13526(5) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.64074(14) 0.41956(9) -0.09408(5) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.93427(19) 0.00822(13) 0.74659(7) 0.0299(4) Uani 1 1 d . . . . .
H1 H 0.8425 0.0277 0.7641 0.045 Uiso 1 1 calc R U . . .
H22 H 0.9919 0.0444 0.7561 0.045 Uiso 1 1 calc R U . . .
H21 H 0.9712 -0.0629 0.7578 0.045 Uiso 1 1 calc R U . . .
C2 C 0.92986(17) 0.03240(12) 0.68683(7) 0.0218(4) Uani 1 1 d . . . . .
C3 C 0.84737(17) -0.02486(11) 0.66839(6) 0.0203(4) Uani 1 1 d . . . . .
C4 C 0.81039(16) 0.00574(11) 0.61679(6) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.80705(17) 0.12753(11) 0.53296(6) 0.0193(4) Uani 1 1 d . . . . .
C6 C 0.67511(17) 0.15570(11) 0.51922(7) 0.0214(4) Uani 1 1 d . . . . .
H30 H 0.6012 0.1508 0.5456 0.026 Uiso 1 1 calc R U . . .
C7 C 0.65251(17) 0.19088(11) 0.46686(7) 0.0209(4) Uani 1 1 d . . . . .
H14 H 0.5629 0.2078 0.4573 0.025 Uiso 1 1 calc R U . . .
C8 C 0.75976(17) 0.20181(11) 0.42795(6) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.72633(18) 0.24418(11) 0.37301(7) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.81927(17) 0.29609(11) 0.33341(6) 0.0198(4) Uani 1 1 d . . . . .
C11 C 0.98434(17) 0.38126(11) 0.31498(7) 0.0204(4) Uani 1 1 d . . . . .
C12 C 1.08478(17) 0.42241(11) 0.33310(7) 0.0224(4) Uani 1 1 d . . . . .
C13 C 1.11954(17) 0.39715(11) 0.38852(7) 0.0197(4) Uani 1 1 d . . . . .
C14 C 1.25517(17) 0.38632(11) 0.39490(7) 0.0207(4) Uani 1 1 d . . . . .
H34 H 1.3184 0.3952 0.3647 0.025 Uiso 1 1 calc R U . . .
C15 C 1.29797(17) 0.36300(11) 0.44445(7) 0.0202(4) Uani 1 1 d . . . . .
H35 H 1.3907 0.3540 0.4482 0.024 Uiso 1 1 calc R U . . .
C16 C 1.20557(17) 0.35257(11) 0.48890(6) 0.0192(4) Uani 1 1 d . . . . .
C17 C 1.30637(16) 0.38889(11) 0.55906(7) 0.0199(4) Uani 1 1 d . . . . .
C18 C 1.35973(17) 0.35843(12) 0.60779(6) 0.0208(4) Uani 1 1 d . . . . .
C19 C 1.41609(18) 0.42334(13) 0.62436(7) 0.0271(4) Uani 1 1 d . . . . .
H9 H 1.4551 0.4030 0.6568 0.032 Uiso 1 1 calc R U . . .
C20 C 1.41676(19) 0.51643(13) 0.59492(7) 0.0295(4) Uani 1 1 d . . . . .
H2 H 1.4549 0.5594 0.6072 0.035 Uiso 1 1 calc R U . . .
C21 C 1.19748(19) 0.28097(14) 0.67155(7) 0.0332(5) Uani 1 1 d . . . . .
H4 H 1.1869 0.3296 0.6939 0.050 Uiso 1 1 calc R U . . .
H5 H 1.1816 0.2193 0.6935 0.050 Uiso 1 1 calc R U . . .
H3 H 1.1319 0.3066 0.6454 0.050 Uiso 1 1 calc R U . . .
C22 C 1.34212(18) 0.26111(12) 0.64304(7) 0.0235(4) Uani 1 1 d . . . . .
C23 C 1.4443(2) 0.22195(14) 0.68410(7) 0.0335(5) Uani 1 1 d . . . . .
H8 H 1.5365 0.2103 0.6661 0.050 Uiso 1 1 calc R U . . .
H7 H 1.4295 0.1598 0.7059 0.050 Uiso 1 1 calc R U . . .
H6 H 1.4322 0.2707 0.7065 0.050 Uiso 1 1 calc R U . . .
C24 C 1.36164(18) 0.54608(12) 0.54764(7) 0.0282(4) Uani 1 1 d . . . . .
H10 H 1.3614 0.6100 0.5273 0.034 Uiso 1 1 calc R U . . .
C25 C 1.30637(17) 0.48307(11) 0.52956(7) 0.0235(4) Uani 1 1 d . . . . .
H11 H 1.2683 0.5041 0.4969 0.028 Uiso 1 1 calc R U . . .
C26 C 1.02772(18) 0.38681(12) 0.43323(7) 0.0229(4) Uani 1 1 d . . . . .
H13 H 0.9353 0.3940 0.4296 0.027 Uiso 1 1 calc R U . . .
C27 C 1.07017(17) 0.36600(12) 0.48336(7) 0.0230(4) Uani 1 1 d . . . . .
H12 H 1.0064 0.3610 0.5137 0.028 Uiso 1 1 calc R U . . .
C28 C 0.75315(17) -0.05279(11) 0.59544(7) 0.0228(4) Uani 1 1 d . . . . .
H27 H 0.7327 -0.0333 0.5599 0.027 Uiso 1 1 calc R U . . .
C29 C 0.72625(18) -0.13911(11) 0.62599(7) 0.0251(4) Uani 1 1 d . . . . .
H15 H 0.6876 -0.1787 0.6113 0.030 Uiso 1 1 calc R U . . .
C30 C 0.75547(18) -0.16761(12) 0.67760(7) 0.0272(4) Uani 1 1 d . . . . .
H16 H 0.7342 -0.2256 0.6989 0.033 Uiso 1 1 calc R U . . .
C31 C 0.81616(18) -0.11114(12) 0.69830(7) 0.0255(4) Uani 1 1 d . . . . .
H26 H 0.8370 -0.1318 0.7338 0.031 Uiso 1 1 calc R U . . .
C32 C 0.87164(17) 0.14248(12) 0.66631(7) 0.0208(4) Uani 1 1 d . . . . .
C33 C 0.83405(17) 0.17088(11) 0.61497(7) 0.0208(4) Uani 1 1 d . . . . .
C34 C 0.79493(18) 0.27116(12) 0.59223(7) 0.0262(4) Uani 1 1 d . . . . .
H20 H 0.7708 0.2904 0.5572 0.031 Uiso 1 1 calc R U . . .
C35 C 0.79141(19) 0.34242(13) 0.62088(8) 0.0314(5) Uani 1 1 d . . . . .
H19 H 0.7667 0.4104 0.6050 0.038 Uiso 1 1 calc R U . . .
C36 C 0.82340(19) 0.31570(13) 0.67211(8) 0.0309(4) Uani 1 1 d . . . . .
H18 H 0.8184 0.3648 0.6919 0.037 Uiso 1 1 calc R U . . .
C37 C 0.86311(18) 0.21596(13) 0.69452(7) 0.0263(4) Uani 1 1 d . . . . .
H17 H 0.8849 0.1975 0.7299 0.032 Uiso 1 1 calc R U . . .
C38 C 1.07599(17) 0.00468(13) 0.65993(7) 0.0269(4) Uani 1 1 d . . . . .
H25 H 1.1165 -0.0656 0.6722 0.040 Uiso 1 1 calc R U . . .
H24 H 1.1297 0.0443 0.6689 0.040 Uiso 1 1 calc R U . . .
H23 H 1.0744 0.0179 0.6216 0.040 Uiso 1 1 calc R U . . .
C39 C 0.91486(17) 0.13375(11) 0.49437(6) 0.0213(4) Uani 1 1 d . . . . .
H29 H 1.0049 0.1120 0.5038 0.026 Uiso 1 1 calc R U . . .
C40 C 0.89171(17) 0.17162(11) 0.44215(7) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.9658 0.1771 0.4160 0.026 Uiso 1 1 calc R U . . .
C41 C 0.80877(18) 0.30512(12) 0.28020(7) 0.0262(4) Uani 1 1 d . . . . .
H33 H 0.7446 0.2792 0.2693 0.031 Uiso 1 1 calc R U . . .
C42 C 0.89319(19) 0.35245(13) 0.24326(7) 0.0295(4) Uani 1 1 d . . . . .
H32 H 0.8902 0.3578 0.2066 0.035 Uiso 1 1 calc R U . . .
C43 C 0.98198(18) 0.39184(12) 0.26099(7) 0.0254(4) Uani 1 1 d . . . . .
H31 H 1.0404 0.4256 0.2367 0.030 Uiso 1 1 calc R U . . .
C44 C 1.29845(16) 0.22041(11) 0.55932(6) 0.0190(4) Uani 1 1 d . . . . .
C45 C 1.35270(17) 0.18660(12) 0.60798(6) 0.0204(4) Uani 1 1 d . . . . .
C46 C 1.40484(17) 0.08515(12) 0.62377(7) 0.0236(4) Uani 1 1 d . . . . .
H39 H 1.4449 0.0615 0.6560 0.028 Uiso 1 1 calc R U . . .
C47 C 1.39997(18) 0.01762(12) 0.59381(7) 0.0254(4) Uani 1 1 d . . . . .
H38 H 1.4357 -0.0511 0.6055 0.031 Uiso 1 1 calc R U . . .
C48 C 1.34283(18) 0.05164(12) 0.54707(7) 0.0256(4) Uani 1 1 d . . . . .
H37 H 1.3374 0.0060 0.5267 0.031 Uiso 1 1 calc R U . . .
C49 C 1.29306(18) 0.15222(12) 0.52939(7) 0.0226(4) Uani 1 1 d . . . . .
H36 H 1.2551 0.1749 0.4968 0.027 Uiso 1 1 calc R U . . .
C50 C 0.27643(19) 0.24756(14) -0.17755(7) 0.0319(4) Uani 1 1 d . . . . .
H49 H 0.3433 0.2180 -0.1521 0.048 Uiso 1 1 calc R U . . .
H40 H 0.2944 0.3095 -0.1983 0.048 Uiso 1 1 calc R U . . .
H50 H 0.2826 0.2017 -0.2011 0.048 Uiso 1 1 calc R U . . .
C51 C 0.13271(18) 0.26881(12) -0.14773(6) 0.0234(4) Uani 1 1 d . . . . .
C52 C 0.13056(17) 0.33669(12) -0.11003(6) 0.0199(4) Uani 1 1 d . . . . .
C53 C 0.18939(16) 0.29545(11) -0.06252(6) 0.0188(4) Uani 1 1 d . . . . .
C54 C 0.28842(17) 0.15377(11) 0.00214(6) 0.0190(4) Uani 1 1 d . . . . .
C55 C 0.42581(17) 0.13858(12) 0.00481(7) 0.0217(4) Uani 1 1 d . . . . .
H60 H 0.4848 0.1481 -0.0266 0.026 Uiso 1 1 calc R U . . .
C56 C 0.47746(17) 0.10939(12) 0.05347(7) 0.0223(4) Uani 1 1 d . . . . .
H61 H 0.5712 0.1009 0.0552 0.027 Uiso 1 1 calc R U . . .
C57 C 0.39209(17) 0.09256(11) 0.09961(6) 0.0195(4) Uani 1 1 d . . . . .
C58 C 0.43569(18) 0.05871(11) 0.15394(7) 0.0229(4) Uani 1 1 d . . . . .
C59 C 0.54648(17) 0.09079(11) 0.17084(7) 0.0213(4) Uani 1 1 d . . . . .
C60 C 0.71064(17) 0.17711(11) 0.15200(6) 0.0201(4) Uani 1 1 d . . . . .
C61 C 0.79305(17) 0.23768(11) 0.11237(7) 0.0213(4) Uani 1 1 d . . . . .
C62 C 0.74656(17) 0.28828(11) 0.05963(6) 0.0192(4) Uani 1 1 d . . . . .
C63 C 0.84658(17) 0.30355(11) 0.01819(7) 0.0234(4) Uani 1 1 d . . . . .
H67 H 0.9389 0.2841 0.0248 0.028 Uiso 1 1 calc R U . . .
C64 C 0.81281(17) 0.34658(11) -0.03226(7) 0.0230(4) Uani 1 1 d . . . . .
H43 H 0.8818 0.3540 -0.0605 0.028 Uiso 1 1 calc R U . . .
C65 C 0.67752(17) 0.37885(11) -0.04149(6) 0.0191(4) Uani 1 1 d . . . . .
C66 C 0.63556(17) 0.35168(11) -0.12545(7) 0.0206(4) Uani 1 1 d . . . . .
C67 C 0.67467(18) 0.24942(12) -0.10719(7) 0.0260(4) Uani 1 1 d . . . . .
H70 H 0.7025 0.2243 -0.0728 0.031 Uiso 1 1 calc R U . . .
C68 C 0.67273(18) 0.18494(12) -0.13921(7) 0.0292(4) Uani 1 1 d . . . . .
H69 H 0.6968 0.1157 -0.1263 0.035 Uiso 1 1 calc R U . . .
C69 C 0.63614(18) 0.22056(13) -0.18963(7) 0.0289(4) Uani 1 1 d . . . . .
H41 H 0.6375 0.1762 -0.2119 0.035 Uiso 1 1 calc R U . . .
C70 C 0.52596(19) 0.53312(13) -0.25100(7) 0.0285(4) Uani 1 1 d . . . . .
H78 H 0.6164 0.5148 -0.2698 0.043 Uiso 1 1 calc R U . . .
H42 H 0.4904 0.6050 -0.2594 0.043 Uiso 1 1 calc R U . . .
H79 H 0.4655 0.5007 -0.2618 0.043 Uiso 1 1 calc R U . . .
C71 C 0.53471(17) 0.50011(12) -0.19153(7) 0.0218(4) Uani 1 1 d . . . . .
C72 C 0.62001(16) 0.55230(11) -0.17071(6) 0.0200(4) Uani 1 1 d . . . . .
C73 C 0.64640(18) 0.64227(12) -0.19679(7) 0.0245(4) Uani 1 1 d . . . . .
H74 H 0.6186 0.6698 -0.2310 0.029 Uiso 1 1 calc R U . . .
C74 C 0.71236(18) 0.69299(12) -0.17415(7) 0.0257(4) Uani 1 1 d . . . . .
H73 H 0.7300 0.7539 -0.1929 0.031 Uiso 1 1 calc R U . . .
C75 C 0.75176(17) 0.65422(11) -0.12435(7) 0.0241(4) Uani 1 1 d . . . . .
H72 H 0.7951 0.6891 -0.1084 0.029 Uiso 1 1 calc R U . . .
C76 C 0.72823(17) 0.56405(11) -0.09741(7) 0.0223(4) Uani 1 1 d . . . . .
H71 H 0.7558 0.5376 -0.0631 0.027 Uiso 1 1 calc R U . . .
C77 C 0.66431(16) 0.51211(11) -0.12046(6) 0.0193(4) Uani 1 1 d . . . . .
C78 C 0.07848(17) 0.43883(12) -0.12158(7) 0.0231(4) Uani 1 1 d . . . . .
H48 H 0.0354 0.4674 -0.1529 0.028 Uiso 1 1 calc R U . . .
C79 C 0.08770(17) 0.50004(12) -0.08867(7) 0.0245(4) Uani 1 1 d . . . . .
H47 H 0.0510 0.5694 -0.0973 0.029 Uiso 1 1 calc R U . . .
C80 C 0.15073(18) 0.45892(12) -0.04346(7) 0.0238(4) Uani 1 1 d . . . . .
H46 H 0.1600 0.5004 -0.0213 0.029 Uiso 1 1 calc R U . . .
C81 C 0.20084(17) 0.35732(12) -0.02992(7) 0.0221(4) Uani 1 1 d . . . . .
H45 H 0.2431 0.3297 0.0016 0.027 Uiso 1 1 calc R U . . .
C82 C 0.11197(17) 0.17052(12) -0.11501(7) 0.0214(4) Uani 1 1 d . . . . .
C83 C 0.17168(16) 0.13194(11) -0.06763(7) 0.0205(4) Uani 1 1 d . . . . .
C84 C 0.17023(17) 0.03604(12) -0.04106(7) 0.0235(4) Uani 1 1 d . . . . .
H51 H 0.2136 0.0093 -0.0097 0.028 Uiso 1 1 calc R U . . .
C85 C 0.10585(18) -0.02038(12) -0.06009(7) 0.0274(4) Uani 1 1 d . . . . .
H54 H 0.1053 -0.0855 -0.0418 0.033 Uiso 1 1 calc R U . . .
C86 C 0.04256(19) 0.01802(13) -0.10560(7) 0.0299(4) Uani 1 1 d . . . . .
H53 H -0.0028 -0.0201 -0.1184 0.036 Uiso 1 1 calc R U . . .
C87 C 0.04570(18) 0.11274(13) -0.13249(7) 0.0266(4) Uani 1 1 d . . . . .
H52 H 0.0015 0.1389 -0.1636 0.032 Uiso 1 1 calc R U . . .
C88 C 0.0294(2) 0.31567(14) -0.18783(7) 0.0329(5) Uani 1 1 d . . . . .
H56 H 0.0355 0.2699 -0.2114 0.049 Uiso 1 1 calc R U . . .
H55 H 0.0484 0.3774 -0.2085 0.049 Uiso 1 1 calc R U . . .
H57 H -0.0620 0.3297 -0.1692 0.049 Uiso 1 1 calc R U . . .
C89 C 0.20296(17) 0.13681(11) 0.04821(7) 0.0210(4) Uani 1 1 d . . . . .
H59 H 0.1088 0.1469 0.0465 0.025 Uiso 1 1 calc R U . . .
C90 C 0.25471(17) 0.10544(11) 0.09627(7) 0.0213(4) Uani 1 1 d . . . . .
H58 H 0.1961 0.0925 0.1275 0.026 Uiso 1 1 calc R U . . .
C91 C 0.5685(2) 0.06369(14) 0.22369(7) 0.0323(5) Uani 1 1 d . . . . .
H64 H 0.5167 0.0244 0.2479 0.039 Uiso 1 1 calc R U . . .
C92 C 0.6668(2) 0.09468(15) 0.24054(8) 0.0377(5) Uani 1 1 d . . . . .
H62 H 0.6834 0.0778 0.2765 0.045 Uiso 1 1 calc R U . . .
C93 C 0.74055(19) 0.15096(13) 0.20379(7) 0.0288(4) Uani 1 1 d . . . . .
H63 H 0.8110 0.1715 0.2140 0.035 Uiso 1 1 calc R U . . .
C94 C 0.61127(17) 0.32174(11) 0.05005(7) 0.0205(4) Uani 1 1 d . . . . .
H65 H 0.5421 0.3129 0.0780 0.025 Uiso 1 1 calc R U . . .
C95 C 0.57715(17) 0.36807(11) -0.00029(7) 0.0209(4) Uani 1 1 d . . . . .
H66 H 0.4847 0.3924 -0.0065 0.025 Uiso 1 1 calc R U . . .
C96 C 0.59719(18) 0.32195(12) -0.20767(7) 0.0256(4) Uani 1 1 d . . . . .
H68 H 0.5730 0.3463 -0.2426 0.031 Uiso 1 1 calc R U . . .
C97 C 0.59271(17) 0.38885(12) -0.17575(7) 0.0210(4) Uani 1 1 d . . . . .
C98 C 0.39019(17) 0.52508(13) -0.16260(7) 0.0271(4) Uani 1 1 d . . . . .
H75 H 0.3338 0.4900 -0.1739 0.041 Uiso 1 1 calc R U . . .
H76 H 0.3507 0.5965 -0.1711 0.041 Uiso 1 1 calc R U . . .
H77 H 0.3945 0.5046 -0.1245 0.041 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 C12 1.225(2) . ?
O2 C9 1.226(2) . ?
O3 C61 1.2218(19) . ?
O4 C58 1.221(2) . ?
N1 C4 1.418(2) . ?
N1 C33 1.4218(19) . ?
N1 C5 1.436(2) . ?
N2 C10 1.342(2) . ?
N2 C11 1.344(2) . ?
N3 C44 1.4179(19) . ?
N3 C17 1.4221(19) . ?
N3 C16 1.442(2) . ?
N4 C83 1.419(2) . ?
N4 C53 1.4188(19) . ?
N4 C54 1.439(2) . ?
N5 C60 1.342(2) . ?
N5 C59 1.342(2) . ?
N6 C77 1.417(2) . ?
N6 C66 1.423(2) . ?
N6 C65 1.438(2) . ?
C1 C2 1.530(2) . ?
C1 H1 0.9800 . ?
C1 H22 0.9800 . ?
C1 H21 0.9800 . ?
C2 C3 1.526(2) . ?
C2 C32 1.530(2) . ?
C2 C38 1.546(2) . ?
C3 C31 1.396(2) . ?
C3 C4 1.404(2) . ?
C4 C28 1.398(2) . ?
C5 C39 1.386(2) . ?
C5 C6 1.393(2) . ?
C6 C7 1.384(2) . ?
C6 H30 0.9500 . ?
C7 C8 1.397(2) . ?
C7 H14 0.9500 . ?
C8 C40 1.397(2) . ?
C8 C9 1.487(2) . ?
C9 C10 1.509(2) . ?
C10 C41 1.389(2) . ?
C11 C43 1.391(2) . ?
C11 C12 1.507(2) . ?
C12 C13 1.492(2) . ?
C13 C26 1.391(2) . ?
C13 C14 1.400(2) . ?
C14 C15 1.378(2) . ?
C14 H34 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H35 0.9500 . ?
C16 C27 1.386(2) . ?
C17 C25 1.397(2) . ?
C17 C18 1.402(2) . ?
C18 C19 1.397(2) . ?
C18 C22 1.529(2) . ?
C19 C20 1.384(2) . ?
C19 H9 0.9500 . ?
C20 C24 1.376(3) . ?
C20 H2 0.9500 . ?
C21 C22 1.541(2) . ?
C21 H4 0.9800 . ?
C21 H5 0.9800 . ?
C21 H3 0.9800 . ?
C22 C45 1.529(2) . ?
C22 C23 1.534(2) . ?
C23 H8 0.9800 . ?
C23 H7 0.9800 . ?
C23 H6 0.9800 . ?
C24 C25 1.389(2) . ?
C24 H10 0.9500 . ?
C25 H11 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H13 0.9500 . ?
C27 H12 0.9500 . ?
C28 C29 1.386(2) . ?
C28 H27 0.9500 . ?
C29 C30 1.378(2) . ?
C29 H15 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H16 0.9500 . ?
C31 H26 0.9500 . ?
C32 C37 1.393(2) . ?
C32 C33 1.399(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.386(2) . ?
C34 H20 0.9500 . ?
C35 C36 1.378(3) . ?
C35 H19 0.9500 . ?
C36 C37 1.391(2) . ?
C36 H18 0.9500 . ?
C37 H17 0.9500 . ?
C38 H25 0.9800 . ?
C38 H24 0.9800 . ?
C38 H23 0.9800 . ?
C39 C40 1.386(2) . ?
C39 H29 0.9500 . ?
C40 H28 0.9500 . ?
C41 C42 1.384(2) . ?
C41 H33 0.9500 . ?
C42 C43 1.384(2) . ?
C42 H32 0.9500 . ?
C43 H31 0.9500 . ?
C44 C49 1.400(2) . ?
C44 C45 1.405(2) . ?
C45 C46 1.395(2) . ?
C46 C47 1.391(2) . ?
C46 H39 0.9500 . ?
C47 C48 1.375(2) . ?
C47 H38 0.9500 . ?
C48 C49 1.388(2) . ?
C48 H37 0.9500 . ?
C49 H36 0.9500 . ?
C50 C51 1.547(2) . ?
C50 H49 0.9800 . ?
C50 H40 0.9800 . ?
C50 H50 0.9800 . ?
C51 C82 1.526(2) . ?
C51 C52 1.528(2) . ?
C51 C88 1.531(2) . ?
C52 C78 1.395(2) . ?
C52 C53 1.408(2) . ?
C53 C81 1.400(2) . ?
C54 C55 1.387(2) . ?
C54 C89 1.392(2) . ?
C55 C56 1.393(2) . ?
C55 H60 0.9500 . ?
C56 C57 1.393(2) . ?
C56 H61 0.9500 . ?
C57 C90 1.395(2) . ?
C57 C58 1.496(2) . ?
C58 C59 1.503(2) . ?
C59 C91 1.389(2) . ?
C60 C93 1.385(2) . ?
C60 C61 1.508(2) . ?
C61 C62 1.495(2) . ?
C62 C94 1.392(2) . ?
C62 C63 1.397(2) . ?
C63 C64 1.382(2) . ?
C63 H67 0.9500 . ?
C64 C65 1.389(2) . ?
C64 H43 0.9500 . ?
C65 C95 1.385(2) . ?
C66 C97 1.399(2) . ?
C66 C67 1.401(2) . ?
C67 C68 1.386(2) . ?
C67 H70 0.9500 . ?
C68 C69 1.378(3) . ?
C68 H69 0.9500 . ?
C69 C96 1.389(2) . ?
C69 H41 0.9500 . ?
C70 C71 1.532(2) . ?
C70 H78 0.9800 . ?
C70 H42 0.9800 . ?
C70 H79 0.9800 . ?
C71 C97 1.527(2) . ?
C71 C72 1.527(2) . ?
C71 C98 1.548(2) . ?
C72 C73 1.394(2) . ?
C72 C77 1.407(2) . ?
C73 C74 1.393(2) . ?
C73 H74 0.9500 . ?
C74 C75 1.377(2) . ?
C74 H73 0.9500 . ?
C75 C76 1.391(2) . ?
C75 H72 0.9500 . ?
C76 C77 1.398(2) . ?
C76 H71 0.9500 . ?
C78 C79 1.390(2) . ?
C78 H48 0.9500 . ?
C79 C80 1.377(2) . ?
C79 H47 0.9500 . ?
C80 C81 1.388(2) . ?
C80 H46 0.9500 . ?
C81 H45 0.9500 . ?
C82 C87 1.395(2) . ?
C82 C83 1.406(2) . ?
C83 C84 1.397(2) . ?
C84 C85 1.388(2) . ?
C84 H51 0.9500 . ?
C85 C86 1.381(3) . ?
C85 H54 0.9500 . ?
C86 C87 1.388(2) . ?
C86 H53 0.9500 . ?
C87 H52 0.9500 . ?
C88 H56 0.9800 . ?
C88 H55 0.9800 . ?
C88 H57 0.9800 . ?
C89 C90 1.379(2) . ?
C89 H59 0.9500 . ?
C90 H58 0.9500 . ?
C91 C92 1.380(3) . ?
C91 H64 0.9500 . ?
C92 C93 1.382(3) . ?
C92 H62 0.9500 . ?
C93 H63 0.9500 . ?
C94 C95 1.389(2) . ?
C94 H65 0.9500 . ?
C95 H66 0.9500 . ?
C96 C97 1.394(2) . ?
C96 H68 0.9500 . ?
C98 H75 0.9800 . ?
C98 H76 0.9800 . ?
C98 H77 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
C4 N1 C33 118.07(13) . . ?
C4 N1 C5 120.48(13) . . ?
C33 N1 C5 117.39(12) . . ?
C10 N2 C11 117.03(14) . . ?
C44 N3 C17 118.22(13) . . ?
C44 N3 C16 116.47(12) . . ?
C17 N3 C16 118.73(13) . . ?
C83 N4 C53 118.23(13) . . ?
C83 N4 C54 118.97(13) . . ?
C53 N4 C54 116.52(12) . . ?
C60 N5 C59 117.47(14) . . ?
C77 N6 C66 117.82(13) . . ?
C77 N6 C65 120.07(13) . . ?
C66 N6 C65 117.09(12) . . ?
C2 C1 H1 109.5 . . ?
C2 C1 H22 109.5 . . ?
H1 C1 H22 109.5 . . ?
C2 C1 H21 109.5 . . ?
H1 C1 H21 109.5 . . ?
H22 C1 H21 109.5 . . ?
C3 C2 C1 112.86(14) . . ?
C3 C2 C32 107.67(13) . . ?
C1 C2 C32 112.52(13) . . ?
C3 C2 C38 107.68(13) . . ?
C1 C2 C38 108.62(14) . . ?
C32 C2 C38 107.23(14) . . ?
C31 C3 C4 117.73(15) . . ?
C31 C3 C2 123.69(15) . . ?
C4 C3 C2 118.34(14) . . ?
C28 C4 C3 120.34(15) . . ?
C28 C4 N1 121.34(15) . . ?
C3 C4 N1 118.31(14) . . ?
C39 C5 C6 120.18(15) . . ?
C39 C5 N1 118.71(15) . . ?
C6 C5 N1 121.03(15) . . ?
C7 C6 C5 119.47(16) . . ?
C7 C6 H30 120.3 . . ?
C5 C6 H30 120.3 . . ?
C6 C7 C8 120.83(16) . . ?
C6 C7 H14 119.6 . . ?
C8 C7 H14 119.6 . . ?
C40 C8 C7 119.02(15) . . ?
C40 C8 C9 123.47(15) . . ?
C7 C8 C9 117.50(15) . . ?
O2 C9 C8 120.81(16) . . ?
O2 C9 C10 118.17(15) . . ?
C8 C9 C10 121.01(15) . . ?
N2 C10 C41 123.29(16) . . ?
N2 C10 C9 118.54(14) . . ?
C41 C10 C9 118.16(15) . . ?
N2 C11 C43 123.23(16) . . ?
N2 C11 C12 118.94(14) . . ?
C43 C11 C12 117.75(15) . . ?
O1 C12 C13 119.40(15) . . ?
O1 C12 C11 117.39(15) . . ?
C13 C12 C11 123.03(15) . . ?
C26 C13 C14 118.73(15) . . ?
C26 C13 C12 125.14(15) . . ?
C14 C13 C12 116.11(15) . . ?
C15 C14 C13 120.76(16) . . ?
C15 C14 H34 119.6 . . ?
C13 C14 H34 119.6 . . ?
C14 C15 C16 120.08(16) . . ?
C14 C15 H35 120.0 . . ?
C16 C15 H35 120.0 . . ?
C27 C16 C15 119.94(15) . . ?
C27 C16 N3 119.92(15) . . ?
C15 C16 N3 120.08(15) . . ?
C25 C17 C18 119.91(15) . . ?
C25 C17 N3 120.89(15) . . ?
C18 C17 N3 119.20(14) . . ?
C19 C18 C17 118.04(15) . . ?
C19 C18 C22 122.32(15) . . ?
C17 C18 C22 119.36(14) . . ?
C20 C19 C18 121.95(17) . . ?
C20 C19 H9 119.0 . . ?
C18 C19 H9 119.0 . . ?
C24 C20 C19 119.36(16) . . ?
C24 C20 H2 120.3 . . ?
C19 C20 H2 120.3 . . ?
C22 C21 H4 109.5 . . ?
C22 C21 H5 109.5 . . ?
H4 C21 H5 109.5 . . ?
C22 C21 H3 109.5 . . ?
H4 C21 H3 109.5 . . ?
H5 C21 H3 109.5 . . ?
C18 C22 C45 108.53(13) . . ?
C18 C22 C23 112.00(14) . . ?
C45 C22 C23 111.95(14) . . ?
C18 C22 C21 107.38(14) . . ?
C45 C22 C21 107.53(14) . . ?
C23 C22 C21 109.24(15) . . ?
C22 C23 H8 109.5 . . ?
C22 C23 H7 109.5 . . ?
H8 C23 H7 109.5 . . ?
C22 C23 H6 109.5 . . ?
H8 C23 H6 109.5 . . ?
H7 C23 H6 109.5 . . ?
C20 C24 C25 120.31(16) . . ?
C20 C24 H10 119.8 . . ?
C25 C24 H10 119.8 . . ?
C24 C25 C17 120.40(16) . . ?
C24 C25 H11 119.8 . . ?
C17 C25 H11 119.8 . . ?
C13 C26 C27 120.54(16) . . ?
C13 C26 H13 119.7 . . ?
C27 C26 H13 119.7 . . ?
C16 C27 C26 119.89(16) . . ?
C16 C27 H12 120.1 . . ?
C26 C27 H12 120.1 . . ?
C29 C28 C4 120.17(16) . . ?
C29 C28 H27 119.9 . . ?
C4 C28 H27 119.9 . . ?
C30 C29 C28 120.19(16) . . ?
C30 C29 H15 119.9 . . ?
C28 C29 H15 119.9 . . ?
C29 C30 C31 119.63(16) . . ?
C29 C30 H16 120.2 . . ?
C31 C30 H16 120.2 . . ?
C30 C31 C3 121.78(16) . . ?
C30 C31 H26 119.1 . . ?
C3 C31 H26 119.1 . . ?
C37 C32 C33 118.47(15) . . ?
C37 C32 C2 123.51(15) . . ?
C33 C32 C2 117.86(14) . . ?
C34 C33 C32 120.05(15) . . ?
C34 C33 N1 121.06(15) . . ?
C32 C33 N1 118.88(14) . . ?
C35 C34 C33 119.95(17) . . ?
C35 C34 H20 120.0 . . ?
C33 C34 H20 120.0 . . ?
C36 C35 C34 120.68(16) . . ?
C36 C35 H19 119.7 . . ?
C34 C35 H19 119.7 . . ?
C35 C36 C37 119.23(16) . . ?
C35 C36 H18 120.4 . . ?
C37 C36 H18 120.4 . . ?
C36 C37 C32 121.54(17) . . ?
C36 C37 H17 119.2 . . ?
C32 C37 H17 119.2 . . ?
C2 C38 H25 109.5 . . ?
C2 C38 H24 109.5 . . ?
H25 C38 H24 109.5 . . ?
C2 C38 H23 109.5 . . ?
H25 C38 H23 109.5 . . ?
H24 C38 H23 109.5 . . ?
C40 C39 C5 120.22(16) . . ?
C40 C39 H29 119.9 . . ?
C5 C39 H29 119.9 . . ?
C39 C40 C8 120.16(16) . . ?
C39 C40 H28 119.9 . . ?
C8 C40 H28 119.9 . . ?
C42 C41 C10 119.03(17) . . ?
C42 C41 H33 120.5 . . ?
C10 C41 H33 120.5 . . ?
C43 C42 C41 118.39(17) . . ?
C43 C42 H32 120.8 . . ?
C41 C42 H32 120.8 . . ?
C42 C43 C11 118.96(17) . . ?
C42 C43 H31 120.5 . . ?
C11 C43 H31 120.5 . . ?
C49 C44 C45 119.70(14) . . ?
C49 C44 N3 120.61(14) . . ?
C45 C44 N3 119.69(14) . . ?
C46 C45 C44 118.13(14) . . ?
C46 C45 C22 122.90(15) . . ?
C44 C45 C22 118.79(14) . . ?
C47 C46 C45 121.99(16) . . ?
C47 C46 H39 119.0 . . ?
C45 C46 H39 119.0 . . ?
C48 C47 C46 119.17(15) . . ?
C48 C47 H38 120.4 . . ?
C46 C47 H38 120.4 . . ?
C47 C48 C49 120.51(15) . . ?
C47 C48 H37 119.7 . . ?
C49 C48 H37 119.7 . . ?
C48 C49 C44 120.45(16) . . ?
C48 C49 H36 119.8 . . ?
C44 C49 H36 119.8 . . ?
C51 C50 H49 109.5 . . ?
C51 C50 H40 109.5 . . ?
H49 C50 H40 109.5 . . ?
C51 C50 H50 109.5 . . ?
H49 C50 H50 109.5 . . ?
H40 C50 H50 109.5 . . ?
C82 C51 C52 108.29(13) . . ?
C82 C51 C88 112.46(14) . . ?
C52 C51 C88 112.49(14) . . ?
C82 C51 C50 107.12(14) . . ?
C52 C51 C50 107.26(14) . . ?
C88 C51 C50 108.96(14) . . ?
C78 C52 C53 118.10(14) . . ?
C78 C52 C51 122.98(15) . . ?
C53 C52 C51 118.85(14) . . ?
C81 C53 C52 119.81(14) . . ?
C81 C53 N4 120.84(14) . . ?
C52 C53 N4 119.34(13) . . ?
C55 C54 C89 119.70(15) . . ?
C55 C54 N4 119.87(15) . . ?
C89 C54 N4 120.37(15) . . ?
C54 C55 C56 120.15(16) . . ?
C54 C55 H60 119.9 . . ?
C56 C55 H60 119.9 . . ?
C55 C56 C57 120.22(16) . . ?
C55 C56 H61 119.9 . . ?
C57 C56 H61 119.9 . . ?
C56 C57 C90 119.04(15) . . ?
C56 C57 C58 125.28(15) . . ?
C90 C57 C58 115.66(15) . . ?
O4 C58 C57 119.38(15) . . ?
O4 C58 C59 117.70(15) . . ?
C57 C58 C59 122.80(15) . . ?
N5 C59 C91 122.94(16) . . ?
N5 C59 C58 119.11(14) . . ?
C91 C59 C58 117.85(16) . . ?
N5 C60 C93 122.80(16) . . ?
N5 C60 C61 118.62(14) . . ?
C93 C60 C61 118.55(15) . . ?
O3 C61 C62 120.70(16) . . ?
O3 C61 C60 118.24(15) . . ?
C62 C61 C60 121.02(14) . . ?
C94 C62 C63 119.01(15) . . ?
C94 C62 C61 123.99(15) . . ?
C63 C62 C61 116.99(15) . . ?
C64 C63 C62 120.79(16) . . ?
C64 C63 H67 119.6 . . ?
C62 C63 H67 119.6 . . ?
C63 C64 C65 119.67(16) . . ?
C63 C64 H43 120.2 . . ?
C65 C64 H43 120.2 . . ?
C95 C65 C64 120.07(15) . . ?
C95 C65 N6 119.47(15) . . ?
C64 C65 N6 120.41(15) . . ?
C97 C66 C67 120.04(15) . . ?
C97 C66 N6 118.71(14) . . ?
C67 C66 N6 121.24(15) . . ?
C68 C67 C66 120.04(17) . . ?
C68 C67 H70 120.0 . . ?
C66 C67 H70 120.0 . . ?
C69 C68 C67 120.48(16) . . ?
C69 C68 H69 119.8 . . ?
C67 C68 H69 119.8 . . ?
C68 C69 C96 119.41(16) . . ?
C68 C69 H41 120.3 . . ?
C96 C69 H41 120.3 . . ?
C71 C70 H78 109.5 . . ?
C71 C70 H42 109.5 . . ?
H78 C70 H42 109.5 . . ?
C71 C70 H79 109.5 . . ?
H78 C70 H79 109.5 . . ?
H42 C70 H79 109.5 . . ?
C97 C71 C72 107.91(13) . . ?
C97 C71 C70 112.33(13) . . ?
C72 C71 C70 112.89(14) . . ?
C97 C71 C98 107.33(14) . . ?
C72 C71 C98 107.42(13) . . ?
C70 C71 C98 108.70(14) . . ?
C73 C72 C77 118.01(15) . . ?
C73 C72 C71 123.39(15) . . ?
C77 C72 C71 118.35(14) . . ?
C74 C73 C72 121.91(16) . . ?
C74 C73 H74 119.0 . . ?
C72 C73 H74 119.0 . . ?
C75 C74 C73 119.48(15) . . ?
C75 C74 H73 120.3 . . ?
C73 C74 H73 120.3 . . ?
C74 C75 C76 120.11(16) . . ?
C74 C75 H72 119.9 . . ?
C76 C75 H72 119.9 . . ?
C75 C76 C77 120.50(16) . . ?
C75 C76 H71 119.7 . . ?
C77 C76 H71 119.7 . . ?
C76 C77 C72 119.95(14) . . ?
C76 C77 N6 121.56(15) . . ?
C72 C77 N6 118.49(14) . . ?
C79 C78 C52 121.95(16) . . ?
C79 C78 H48 119.0 . . ?
C52 C78 H48 119.0 . . ?
C80 C79 C78 119.19(15) . . ?
C80 C79 H47 120.4 . . ?
C78 C79 H47 120.4 . . ?
C79 C80 C81 120.58(15) . . ?
C79 C80 H46 119.7 . . ?
C81 C80 H46 119.7 . . ?
C80 C81 C53 120.28(15) . . ?
C80 C81 H45 119.9 . . ?
C53 C81 H45 119.9 . . ?
C87 C82 C83 118.11(15) . . ?
C87 C82 C51 122.45(15) . . ?
C83 C82 C51 119.20(14) . . ?
C84 C83 C82 119.94(15) . . ?
C84 C83 N4 121.00(15) . . ?
C82 C83 N4 119.06(14) . . ?
C85 C84 C83 120.46(16) . . ?
C85 C84 H51 119.8 . . ?
C83 C84 H51 119.8 . . ?
C86 C85 C84 120.12(16) . . ?
C86 C85 H54 119.9 . . ?
C84 C85 H54 119.9 . . ?
C85 C86 C87 119.47(16) . . ?
C85 C86 H53 120.3 . . ?
C87 C86 H53 120.3 . . ?
C86 C87 C82 121.80(17) . . ?
C86 C87 H52 119.1 . . ?
C82 C87 H52 119.1 . . ?
C51 C88 H56 109.5 . . ?
C51 C88 H55 109.5 . . ?
H56 C88 H55 109.5 . . ?
C51 C88 H57 109.5 . . ?
H56 C88 H57 109.5 . . ?
H55 C88 H57 109.5 . . ?
C90 C89 C54 120.11(16) . . ?
C90 C89 H59 119.9 . . ?
C54 C89 H59 119.9 . . ?
C89 C90 C57 120.73(16) . . ?
C89 C90 H58 119.6 . . ?
C57 C90 H58 119.6 . . ?
C92 C91 C59 119.04(17) . . ?
C92 C91 H64 120.5 . . ?
C59 C91 H64 120.5 . . ?
C91 C92 C93 118.38(17) . . ?
C91 C92 H62 120.8 . . ?
C93 C92 H62 120.8 . . ?
C92 C93 C60 119.32(17) . . ?
C92 C93 H63 120.3 . . ?
C60 C93 H63 120.3 . . ?
C95 C94 C62 120.14(16) . . ?
C95 C94 H65 119.9 . . ?
C62 C94 H65 119.9 . . ?
C65 C95 C94 120.22(16) . . ?
C65 C95 H66 119.9 . . ?
C94 C95 H66 119.9 . . ?
C69 C96 C97 121.57(17) . . ?
C69 C96 H68 119.2 . . ?
C97 C96 H68 119.2 . . ?
C96 C97 C66 118.34(15) . . ?
C96 C97 C71 123.24(15) . . ?
C66 C97 C71 118.30(14) . . ?
C71 C98 H75 109.5 . . ?
C71 C98 H76 109.5 . . ?
H75 C98 H76 109.5 . . ?
C71 C98 H77 109.5 . . ?
H75 C98 H77 109.5 . . ?
H76 C98 H77 109.5 . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.047

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_170750lt3_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2206ht
_database_code_depnum_ccdc_archive 'CCDC 1906825'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9TC04536H 2019
loop_
_audit_author_name
_audit_author_address
'Chen Pei-Lin'
;NTHU
Taiwan
;
_audit_update_record             
;
2019-08-15 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 N3 O2'
_chemical_formula_weight         701.83

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                   9.1080(5)
_cell_length_b                   9.7627(5)
_cell_length_c                   20.9805(10)
_cell_angle_alpha                97.767(2)
_cell_angle_beta                 97.520(2)
_cell_angle_gamma                98.633(2)
_cell_volume                     1805.61(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4868
_cell_measurement_theta_min      2.3501
_cell_measurement_theta_max      21.8510

_exptl_crystal_description       Tabullar
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_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       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            25607
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7360
_reflns_number_gt                5019
_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0960P)²+4.5298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0047(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7360
_refine_ls_number_parameters     571
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1039
_refine_ls_wR_factor_ref         0.2831
_refine_ls_wR_factor_gt          0.2587
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.064
_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 0.6566(9) -0.0561(8) 0.4904(3) 0.099(2) Uani 0.660(4) 1 d D U P A 1
O2 O 0.8555(8) 0.6997(8) 0.5516(3) 0.0855(19) Uani 0.660(4) 1 d D U P A 1
C1 C 0.7328(11) 0.0265(10) 0.4637(5) 0.074(2) Uani 0.660(4) 1 d D U P A 1
C2 C 0.7528(11) 0.1847(9) 0.4859(4) 0.0692(16) Uani 0.660(4) 1 d D U P A 1
C3 C 0.6172(10) 0.2315(9) 0.4981(3) 0.0752(17) Uani 0.660(4) 1 d D U P A 1
H3 H 0.5227 0.1708 0.4880 0.090 Uiso 0.660(4) 1 calc R U P A 1
N4 N 0.6315(9) 0.3714(8) 0.5257(3) 0.0731(16) Uani 0.660(4) 1 d D U P A 1
C5 C 0.7639(10) 0.4570(10) 0.5364(4) 0.0723(17) Uani 0.660(4) 1 d D U P A 1
C6 C 0.8860(10) 0.4084(10) 0.5196(3) 0.0799(18) Uani 0.660(4) 1 d D U P A 1
H6 H 0.9779 0.4730 0.5272 0.096 Uiso 0.660(4) 1 calc R U P A 1
C7 C 0.8887(10) 0.2749(10) 0.4929(4) 0.0802(19) Uani 0.660(4) 1 d D U P A 1
H7 H 0.9766 0.2454 0.4800 0.096 Uiso 0.660(4) 1 calc R U P A 1
C8 C 0.7691(12) 0.6003(9) 0.5678(4) 0.0693(19) Uani 0.660(4) 1 d D U P A 1
O1' O 0.7895(18) -0.0405(14) 0.5114(5) 0.088(3) Uani 0.340(4) 1 d D U P A 2
O2' O 0.7455(11) 0.6644(11) 0.5193(4) 0.061(3) Uani 0.340(4) 1 d D U P A 2
C1' C 0.790(2) 0.0251(16) 0.4660(9) 0.071(3) Uani 0.340(4) 1 d D U P A 2
C2' C 0.7712(15) 0.1785(10) 0.4807(5) 0.067(2) Uani 0.340(4) 1 d DG U P A 2
C3' C 0.6809(13) 0.2425(11) 0.4394(4) 0.074(2) Uani 0.340(4) 1 d DG U P A 2
H3' H 0.6401 0.1957 0.3967 0.089 Uiso 0.340(4) 1 calc R U P A 2
N4' N 0.6504(12) 0.3750(11) 0.4606(4) 0.079(2) Uani 0.340(4) 1 d DG U P A 2
C5' C 0.7102(14) 0.4434(10) 0.5232(4) 0.073(2) Uani 0.340(4) 1 d DG U P A 2
C6' C 0.8004(13) 0.3794(12) 0.5645(4) 0.074(2) Uani 0.340(4) 1 d DG U P A 2
H6' H 0.8413 0.4262 0.6073 0.089 Uiso 0.340(4) 1 calc R U P A 2
C7' C 0.8309(13) 0.2470(12) 0.5433(4) 0.078(2) Uani 0.340(4) 1 d DG U P A 2
H7' H 0.8926 0.2032 0.5716 0.094 Uiso 0.340(4) 1 calc R U P A 2
C8' C 0.692(2) 0.5775(15) 0.5494(7) 0.065(2) Uani 0.340(4) 1 d D U P A 2
C9 C 0.8143(6) -0.0307(5) 0.4071(2) 0.0528(12) Uani 1 1 d . . . . .
C10 C 0.8602(6) 0.0526(5) 0.3627(2) 0.0544(13) Uani 1 1 d . . . . .
H10 H 0.8513 0.1490 0.3687 0.065 Uiso 1 1 calc R U . . .
C11 C 0.9190(5) -0.0037(4) 0.3099(2) 0.0461(10) Uani 1 1 d . . . . .
H11 H 0.9485 0.0534 0.2790 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9351(5) -0.1431(4) 0.3020(2) 0.0412(10) Uani 1 1 d . . . . .
C13 C 0.8875(5) -0.2284(5) 0.3457(2) 0.0497(11) Uani 1 1 d . . . . .
H13 H 0.8977 -0.3245 0.3396 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8255(5) -0.1733(5) 0.3979(2) 0.0512(12) Uani 1 1 d . . . . .
H14 H 0.7907 -0.2318 0.4274 0.061 Uiso 1 1 calc R U . . .
C15 C 1.1658(5) -0.1894(4) 0.2627(2) 0.0402(10) Uani 1 1 d . . . . .
C16 C 1.2444(5) -0.1523(4) 0.3260(2) 0.0443(10) Uani 1 1 d . . . . .
H16 H 1.1919 -0.1301 0.3613 0.053 Uiso 1 1 calc R U . . .
C17 C 1.3968(5) -0.1478(4) 0.3377(2) 0.0473(11) Uani 1 1 d . . . . .
H17 H 1.4495 -0.1212 0.3808 0.057 Uiso 1 1 calc R U . . .
C18 C 1.4748(5) -0.1820(5) 0.2867(2) 0.0493(11) Uani 1 1 d . . . . .
H18 H 1.5802 -0.1802 0.2949 0.059 Uiso 1 1 calc R U . . .
C19 C 1.3975(5) -0.2183(4) 0.2244(2) 0.0458(11) Uani 1 1 d . . . . .
H19 H 1.4514 -0.2423 0.1899 0.055 Uiso 1 1 calc R U . . .
C20 C 1.2425(5) -0.2213(4) 0.2098(2) 0.0398(10) Uani 1 1 d . . . . .
C21 C 1.1574(5) -0.2424(4) 0.1410(2) 0.0415(10) Uani 1 1 d . . . . .
C22 C 0.9966(5) -0.3158(4) 0.1397(2) 0.0400(10) Uani 1 1 d . . . . .
C23 C 0.9126(5) -0.4052(4) 0.0857(2) 0.0464(11) Uani 1 1 d . . . . .
H23 H 0.9606 -0.4307 0.0494 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7604(5) -0.4590(4) 0.0828(2) 0.0477(11) Uani 1 1 d . . . . .
H24 H 0.7060 -0.5202 0.0454 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6909(5) -0.4214(4) 0.1355(2) 0.0455(10) Uani 1 1 d . . . . .
H25 H 0.5869 -0.4552 0.1340 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7714(5) -0.3350(4) 0.1904(2) 0.0455(11) Uani 1 1 d . . . . .
H26 H 0.7223 -0.3108 0.2266 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9244(5) -0.2824(4) 0.1935(2) 0.0408(10) Uani 1 1 d . . . . .
C28 C 1.1486(5) -0.0952(4) 0.1214(2) 0.0497(11) Uani 1 1 d . . . . .
H28A H 1.0985 -0.0418 0.1524 0.074 Uiso 1 1 calc R U . . .
H28B H 1.0914 -0.1064 0.0775 0.074 Uiso 1 1 calc R U . . .
H28C H 1.2504 -0.0449 0.1220 0.074 Uiso 1 1 calc R U . . .
C29 C 1.2379(5) -0.3217(4) 0.0915(2) 0.0484(11) Uani 1 1 d . . . . .
H29A H 1.3394 -0.2698 0.0930 0.073 Uiso 1 1 calc R U . . .
H29B H 1.1814 -0.3303 0.0477 0.073 Uiso 1 1 calc R U . . .
H29C H 1.2441 -0.4154 0.1023 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6668(7) 0.6249(6) 0.6189(2) 0.0747(19) Uani 1 1 d . . . . .
C31 C 0.6033(7) 0.5210(5) 0.6515(2) 0.0691(17) Uani 1 1 d . . . . .
H31 H 0.6087 0.4255 0.6374 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5323(6) 0.5566(4) 0.7044(2) 0.0554(13) Uani 1 1 d . . . . .
H32 H 0.4896 0.4858 0.7267 0.066 Uiso 1 1 calc R U . . .
C33 C 0.5238(5) 0.6960(4) 0.7246(2) 0.0445(11) Uani 1 1 d . . . . .
C34 C 0.5908(6) 0.7998(5) 0.6940(2) 0.0528(12) Uani 1 1 d . . . . .
H34 H 0.5886 0.8955 0.7093 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6614(7) 0.7639(5) 0.6410(3) 0.0687(17) Uani 1 1 d . . . . .
H35 H 0.7064 0.8354 0.6197 0.082 Uiso 1 1 calc R U . . .
C36 C 0.2853(5) 0.7068(4) 0.76552(19) 0.0408(10) Uani 1 1 d . . . . .
C37 C 0.2060(6) 0.6357(4) 0.7062(2) 0.0473(11) Uani 1 1 d . . . . .
H37 H 0.2585 0.6093 0.6715 0.057 Uiso 1 1 calc R U . . .
C38 C 0.0518(6) 0.6038(5) 0.6976(2) 0.0528(12) Uani 1 1 d . . . . .
H38 H -0.0016 0.5559 0.6568 0.063 Uiso 1 1 calc R U . . .
C39 C -0.0263(6) 0.6405(5) 0.7477(2) 0.0541(12) Uani 1 1 d . . . . .
H39 H -0.1325 0.6147 0.7422 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0524(5) 0.7153(4) 0.8060(2) 0.0478(11) Uani 1 1 d . . . . .
H40 H -0.0014 0.7414 0.8403 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2079(5) 0.7535(4) 0.81584(19) 0.0392(9) Uani 1 1 d . . . . .
C42 C 0.2961(5) 0.8513(4) 0.87561(19) 0.0382(9) Uani 1 1 d . . . . .
C43 C 0.4447(5) 0.8007(4) 0.89298(19) 0.0368(9) Uani 1 1 d . . . . .
C44 C 0.5153(5) 0.8087(4) 0.9563(2) 0.0402(10) Uani 1 1 d . . . . .
H44 H 0.4657 0.8401 0.9912 0.048 Uiso 1 1 calc R U . . .
C45 C 0.6561(5) 0.7723(4) 0.9704(2) 0.0443(10) Uani 1 1 d . . . . .
H45 H 0.7014 0.7777 1.0143 0.053 Uiso 1 1 calc R U . . .
C46 C 0.7298(5) 0.7279(4) 0.9198(2) 0.0452(10) Uani 1 1 d . . . . .
H46 H 0.8276 0.7054 0.9289 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6611(5) 0.7162(4) 0.8559(2) 0.0433(10) Uani 1 1 d . . . . .
H47 H 0.7115 0.6846 0.8213 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5183(5) 0.7507(4) 0.84195(19) 0.0382(9) Uani 1 1 d . . . . .
C49 C 0.2066(5) 0.8617(4) 0.93248(19) 0.0417(10) Uani 1 1 d . . . . .
H49A H 0.1156 0.9001 0.9199 0.062 Uiso 1 1 calc R U . . .
H49B H 0.2685 0.9235 0.9702 0.062 Uiso 1 1 calc R U . . .
H49C H 0.1785 0.7681 0.9438 0.062 Uiso 1 1 calc R U . . .
C50 C 0.3315(6) 0.9990(4) 0.8564(2) 0.0462(11) Uani 1 1 d . . . . .
H50A H 0.3859 0.9937 0.8190 0.069 Uiso 1 1 calc R U . . .
H50B H 0.3937 1.0634 0.8932 0.069 Uiso 1 1 calc R U . . .
H50C H 0.2375 1.0334 0.8448 0.069 Uiso 1 1 calc R U . . .
N1 N 1.0083(4) -0.1954(3) 0.24933(18) 0.0448(9) Uani 1 1 d . . . . .
N2 N 0.4441(4) 0.7347(3) 0.77730(16) 0.0415(8) 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
O1 C1 1.225(10) . ?
O2 C8 1.267(10) . ?
C1 C2 1.528(11) . ?
C1 C9 1.565(10) . ?
C2 C7 1.385(12) . ?
C2 C3 1.421(10) . ?
C3 N4 1.390(10) . ?
C3 H3 0.9500 . ?
N4 C5 1.333(11) . ?
C5 C6 1.341(9) . ?
C5 C8 1.456(11) . ?
C6 C7 1.353(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C30 1.527(8) . ?
O1' C1' 1.218(15) . ?
O2' C8' 1.208(14) . ?
C1' C9 1.342(17) . ?
C1' C2' 1.527(13) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' N4' 1.3900 . ?
C3' H3' 0.9500 . ?
N4' C5' 1.3900 . ?
C5' C6' 1.3900 . ?
C5' C8' 1.392(13) . ?
C6' C7' 1.3900 . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' C30 1.527(14) . ?
C9 C10 1.382(7) . ?
C9 C14 1.400(7) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(6) . ?
C12 N1 1.438(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 C20 1.411(5) . ?
C15 N1 1.416(5) . ?
C16 C17 1.370(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.519(6) . ?
C21 C22 1.526(6) . ?
C21 C29 1.538(5) . ?
C21 C28 1.557(5) . ?
C22 C23 1.392(6) . ?
C22 C27 1.403(5) . ?
C23 C24 1.397(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(6) . ?
C26 H26 0.9500 . ?
C27 N1 1.407(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.384(7) . ?
C30 C31 1.395(7) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(6) . ?
C33 N2 1.439(5) . ?
C34 C35 1.387(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.390(6) . ?
C36 C41 1.407(5) . ?
C36 N2 1.414(6) . ?
C37 C38 1.374(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.520(6) . ?
C42 C43 1.526(6) . ?
C42 C49 1.531(5) . ?
C42 C50 1.548(5) . ?
C43 C44 1.385(6) . ?
C43 C48 1.407(5) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(6) . ?
C47 H47 0.9500 . ?
C48 N2 1.411(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O1 C1 C2 121.1(8) . . ?
O1 C1 C9 119.6(8) . . ?
C2 C1 C9 119.3(7) . . ?
C7 C2 C3 122.8(8) . . ?
C7 C2 C1 123.8(7) . . ?
C3 C2 C1 113.3(8) . . ?
N4 C3 C2 115.9(8) . . ?
N4 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C5 N4 C3 121.3(7) . . ?
N4 C5 C6 119.8(8) . . ?
N4 C5 C8 117.4(7) . . ?
C6 C5 C8 122.8(9) . . ?
C5 C6 C7 125.2(10) . . ?
C5 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C6 C7 C2 114.5(8) . . ?
C6 C7 H7 122.7 . . ?
C2 C7 H7 122.7 . . ?
O2 C8 C5 119.6(7) . . ?
O2 C8 C30 122.5(7) . . ?
C5 C8 C30 117.9(8) . . ?
O1' C1' C9 122.2(12) . . ?
O1' C1' C2' 116.4(14) . . ?
C9 C1' C2' 121.3(11) . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1' 123.5(9) . . ?
C7' C2' C1' 115.8(9) . . ?
N4' C3' C2' 120.0 . . ?
N4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C3' N4' C5' 120.0 . . ?
N4' C5' C6' 120.0 . . ?
N4' C5' C8' 125.5(9) . . ?
C6' C5' C8' 114.5(9) . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C2' C7' H7' 120.0 . . ?
O2' C8' C5' 111.2(12) . . ?
O2' C8' C30 118.6(12) . . ?
C5' C8' C30 126.3(10) . . ?
C1' C9 C10 121.5(8) . . ?
C1' C9 C14 116.9(7) . . ?
C10 C9 C14 119.9(4) . . ?
C10 C9 C1 121.3(5) . . ?
C14 C9 C1 118.4(5) . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 N1 118.4(4) . . ?
C13 C12 N1 121.1(3) . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C16 C15 C20 120.4(4) . . ?
C16 C15 N1 121.6(3) . . ?
C20 C15 N1 118.0(4) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 122.6(4) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C15 116.9(4) . . ?
C19 C20 C21 123.8(3) . . ?
C15 C20 C21 118.9(4) . . ?
C20 C21 C22 109.4(3) . . ?
C20 C21 C29 112.0(4) . . ?
C22 C21 C29 112.1(3) . . ?
C20 C21 C28 108.1(3) . . ?
C22 C21 C28 107.3(3) . . ?
C29 C21 C28 107.6(3) . . ?
C23 C22 C27 117.7(4) . . ?
C23 C22 C21 123.4(3) . . ?
C27 C22 C21 118.6(4) . . ?
C22 C23 C24 122.6(4) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 118.6(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 N1 121.5(3) . . ?
C22 C27 N1 118.8(4) . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 H29A 109.5 . . ?
C21 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C21 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 119.2(4) . . ?
C35 C30 C8' 121.1(6) . . ?
C31 C30 C8' 116.6(7) . . ?
C35 C30 C8 115.6(5) . . ?
C31 C30 C8 124.2(5) . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 N2 119.0(3) . . ?
C32 C33 N2 120.7(4) . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.6(4) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C41 120.2(4) . . ?
C37 C36 N2 121.7(3) . . ?
C41 C36 N2 118.1(4) . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.1(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 121.9(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C40 C41 C36 117.8(4) . . ?
C40 C41 C42 123.3(3) . . ?
C36 C41 C42 118.8(4) . . ?
C41 C42 C43 107.9(3) . . ?
C41 C42 C49 112.2(3) . . ?
C43 C42 C49 112.6(3) . . ?
C41 C42 C50 107.5(3) . . ?
C43 C42 C50 108.1(3) . . ?
C49 C42 C50 108.4(3) . . ?
C44 C43 C48 118.1(4) . . ?
C44 C43 C42 123.5(3) . . ?
C48 C43 C42 118.3(4) . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C46 C45 C44 119.3(4) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 119.9(4) . . ?
C47 C48 N2 121.3(3) . . ?
C43 C48 N2 118.7(4) . . ?
C42 C49 H49A 109.5 . . ?
C42 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C42 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C50 H50A 109.5 . . ?
C42 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C42 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C27 N1 C15 119.9(3) . . ?
C27 N1 C12 120.6(3) . . ?
C15 N1 C12 117.3(4) . . ?
C48 N2 C36 118.8(3) . . ?
C48 N2 C33 119.0(4) . . ?
C36 N2 C33 118.3(4) . . ?

_refine_diff_density_max         0.959
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6

