# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_g
_database_code_depnum_ccdc_archive 'CCDC 2047485'
loop_
_audit_author_name
_audit_author_address
A
;anhui university
China
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2020-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H38 N4'
_chemical_formula_sum            'C55 H38 N4'
_chemical_formula_weight         754.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   42.8295(13)
_cell_length_b                   9.8166(3)
_cell_length_c                   19.5245(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.510(2)
_cell_angle_gamma                90
_cell_volume                     8171.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6026
_cell_measurement_temperature    192.99
_cell_measurement_theta_max      47.166
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8602.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35804
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      192.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6196
_reflns_number_total             13930
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         13930
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.2333
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C16-C21
 1.38 with sigma of 0.001
 C109-C108
 with sigma of 0.02
 C112-C107
 with sigma of 0.02
 C108-C107
 with sigma of 0.02
 C110-C109
 with sigma of 0.02
 C111-C110
 with sigma of 0.02
 C112-C111
 with sigma of 0.02
3. Rigid bond restraints
 C19, N8
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C16, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 N7, C96
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C94) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C94)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Rigid body (RIGU) restrains
 C108, C111, C112, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107, C108, C109, C110, C111, C112
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, N7, C96, C97, C98
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=
 Sof(C1D)=Sof(H1D)=1-FVAR(1)
 Sof(C108)=Sof(H108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=
 Sof(H111)=Sof(C112)=Sof(H112)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C78(H78), C79(H79), C81(H81), C82(H82), C83(H83), C87(H87), C88(H88), C90(H90),
  C91(H91), C94(H94), C96(H96), C97(H97), C98(H98), C101(H101), C102(H102),
 C103(H103), C104(H104), C105(H105), C108(H108), C109(H109), C110(H110),
 C111(H111), C112(H112)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
N1 N 0.71948(8) 0.6555(4) 0.3806(2) 0.0608(10) Uani 1 1 d . . . . .
N2 N 0.74961(8) 0.6175(4) 0.2960(2) 0.0543(10) Uani 1 1 d . . . . .
N3 N 0.87035(10) 0.6318(5) 0.0638(3) 0.0954(17) Uani 1 1 d . . . . .
C1 C 0.61943(10) 0.7870(5) 0.2611(3) 0.0676(14) Uani 1 1 d . . . . .
H1 H 0.6074 0.8146 0.2201 0.081 Uiso 1 1 calc R U . . .
C2 C 0.60626(10) 0.7896(5) 0.3221(3) 0.0628(13) Uani 1 1 d . . . . .
H2 H 0.5854 0.8221 0.3236 0.075 Uiso 1 1 calc R U . . .
C3 C 0.62283(11) 0.7460(5) 0.3800(3) 0.0667(14) Uani 1 1 d . . . . .
H3 H 0.6134 0.7460 0.4221 0.080 Uiso 1 1 calc R U . . .
C4 C 0.65425(11) 0.7000(5) 0.3789(3) 0.0615(13) Uani 1 1 d . . . . .
H4 H 0.6657 0.6692 0.4201 0.074 Uiso 1 1 calc R U . . .
C5 C 0.66799(9) 0.7003(4) 0.3181(2) 0.0507(11) Uani 1 1 d . . . . .
C6 C 0.65022(10) 0.7447(5) 0.2583(3) 0.0646(13) Uani 1 1 d . . . . .
H6 H 0.6592 0.7459 0.2158 0.078 Uiso 1 1 calc R U . . .
C95 C 0.70097(9) 0.6611(4) 0.3178(2) 0.0493(11) Uani 1 1 d . . . . .
C8 C 0.71963(9) 0.6372(4) 0.2653(2) 0.0517(11) Uani 1 1 d . . . . .
C9 C 0.71115(9) 0.6221(5) 0.1902(2) 0.0517(11) Uani 1 1 d . . . . .
C10 C 0.69311(12) 0.5129(6) 0.1661(3) 0.0751(15) Uani 1 1 d . . . . .
H10 H 0.6872 0.4454 0.1972 0.090 Uiso 1 1 calc R U . . .
C11 C 0.68357(14) 0.5012(7) 0.0959(3) 0.0927(18) Uani 1 1 d . . . . .
H11 H 0.6711 0.4255 0.0797 0.111 Uiso 1 1 calc R U . . .
C12 C 0.69177(15) 0.5965(8) 0.0501(3) 0.098(2) Uani 1 1 d . . . . .
H12 H 0.6851 0.5875 0.0025 0.117 Uiso 1 1 calc R U . . .
C13 C 0.70971(15) 0.7053(8) 0.0734(3) 0.106(2) Uani 1 1 d . . . . .
H13 H 0.7156 0.7720 0.0418 0.127 Uiso 1 1 calc R U . . .
C14 C 0.71940(12) 0.7186(6) 0.1430(3) 0.0840(17) Uani 1 1 d . . . . .
H14 H 0.7318 0.7947 0.1586 0.101 Uiso 1 1 calc R U . . .
C15 C 0.74829(9) 0.6300(5) 0.3666(2) 0.0508(11) Uani 1 1 d . . . . .
C16 C 0.77406(8) 0.6173(5) 0.4198(3) 0.0676(14) Uani 1 1 d D U . . .
C17 C 0.76910(12) 0.5798(6) 0.4862(3) 0.0743(15) Uani 1 1 d . . . . .
H17 H 0.7486 0.5543 0.4962 0.089 Uiso 1 1 calc R U . . .
N8 N 0.79371(13) 0.5789(6) 0.5389(3) 0.1150(19) Uani 1 1 d . U . . .
C19 C 0.82348(13) 0.6102(6) 0.5207(3) 0.0849(17) Uani 1 1 d . U . . .
H19 H 0.8411 0.6076 0.5541 0.102 Uiso 1 1 calc R U . . .
C20 C 0.82708(12) 0.6451(6) 0.4531(3) 0.0882(18) Uani 1 1 d . . . . .
H20 H 0.8475 0.6680 0.4420 0.106 Uiso 1 1 calc R U . . .
C21 C 0.80368(8) 0.6488(5) 0.4026(2) 0.0621(13) Uani 1 1 d D U . . .
H21 H 0.8073 0.6721 0.3568 0.075 Uiso 1 1 calc R U . . .
C22 C 0.77653(9) 0.5813(5) 0.2606(2) 0.0497(11) Uani 1 1 d . . . . .
C23 C 0.79222(10) 0.6792(5) 0.2278(3) 0.0619(13) Uani 1 1 d . . . . .
H23 H 0.7850 0.7708 0.2271 0.074 Uiso 1 1 calc R U . . .
C24 C 0.81854(10) 0.6451(5) 0.1957(2) 0.0570(12) Uani 1 1 d . . . . .
H24 H 0.8292 0.7134 0.1726 0.068 Uiso 1 1 calc R U . . .
C25 C 0.82942(9) 0.5123(4) 0.1968(2) 0.0485(11) Uani 1 1 d . . . . .
C26 C 0.81273(10) 0.4134(5) 0.2295(3) 0.0610(13) Uani 1 1 d . . . . .
H26 H 0.8197 0.3215 0.2304 0.073 Uiso 1 1 calc R U . . .
C27 C 0.78641(10) 0.4475(5) 0.2602(3) 0.0588(13) Uani 1 1 d . . . . .
H27 H 0.7749 0.3789 0.2812 0.071 Uiso 1 1 calc R U . . .
C28 C 0.85855(9) 0.4770(4) 0.1654(2) 0.0503(11) Uani 1 1 d . . . . .
C29 C 0.86540(10) 0.5626(5) 0.1087(3) 0.0645(14) Uani 1 1 d . . . . .
C30 C 0.87772(9) 0.3753(4) 0.1887(2) 0.0513(11) Uani 1 1 d . . . . .
H30 H 0.8705 0.3250 0.2256 0.062 Uiso 1 1 calc R U . . .
C31 C 0.90769(9) 0.3283(4) 0.1673(2) 0.0461(10) Uani 1 1 d . . . . .
C32 C 0.92065(10) 0.3693(5) 0.1080(2) 0.0537(12) Uani 1 1 d . . . . .
H32 H 0.9093 0.4292 0.0766 0.064 Uiso 1 1 calc R U . . .
C33 C 0.95002(9) 0.3234(4) 0.0944(2) 0.0520(11) Uani 1 1 d . . . . .
H33 H 0.9588 0.3558 0.0546 0.062 Uiso 1 1 calc R U . . .
C34 C 0.96677(9) 0.2322(4) 0.1370(2) 0.0456(10) Uani 1 1 d . . . . .
C35 C 0.95377(9) 0.1891(4) 0.1958(2) 0.0476(11) Uani 1 1 d . . . . .
H35 H 0.9648 0.1260 0.2261 0.057 Uiso 1 1 calc R U . . .
C36 C 0.92481(9) 0.2374(4) 0.2106(2) 0.0474(11) Uani 1 1 d . . . . .
H36 H 0.9164 0.2077 0.2514 0.057 Uiso 1 1 calc R U . . .
C37 C 0.99902(9) 0.1881(4) 0.1214(2) 0.0452(10) Uani 1 1 d . . . . .
C38 C 1.00817(9) 0.0562(4) 0.1251(2) 0.0466(10) Uani 1 1 d . . . . .
C39 C 1.04184(10) 0.0156(4) 0.1216(2) 0.0484(11) Uani 1 1 d . . . . .
C40 C 1.06599(10) 0.0785(5) 0.1618(2) 0.0548(12) Uani 1 1 d . . . . .
H40 H 1.0613 0.1481 0.1930 0.066 Uiso 1 1 calc R U . . .
C41 C 1.09697(11) 0.0417(5) 0.1574(3) 0.0659(14) Uani 1 1 d . . . . .
H41 H 1.1133 0.0857 0.1854 0.079 Uiso 1 1 calc R U . . .
C42 C 1.10405(12) -0.0584(6) 0.1124(3) 0.0764(16) Uani 1 1 d . . . . .
H42 H 1.1253 -0.0821 0.1085 0.092 Uiso 1 1 calc R U . . .
C43 C 1.08041(12) -0.1244(5) 0.0728(3) 0.0680(14) Uani 1 1 d . . . . .
H43 H 1.0853 -0.1950 0.0423 0.082 Uiso 1 1 calc R U . . .
C44 C 1.04941(10) -0.0880(4) 0.0774(2) 0.0553(12) Uani 1 1 d . . . . .
H44 H 1.0332 -0.1342 0.0501 0.066 Uiso 1 1 calc R U . . .
C45 C 0.98604(10) -0.0584(4) 0.1342(2) 0.0469(10) Uani 1 1 d . . . . .
C46 C 0.99438(10) -0.1618(4) 0.1800(2) 0.0536(12) Uani 1 1 d . . . . .
H46 H 1.0147 -0.1612 0.2042 0.064 Uiso 1 1 calc R U . . .
C47 C 0.97377(11) -0.2674(5) 0.1916(2) 0.0592(12) Uani 1 1 d . . . . .
H47 H 0.9799 -0.3375 0.2236 0.071 Uiso 1 1 calc R U . . .
C48 C 0.94474(11) -0.2686(5) 0.1566(3) 0.0621(13) Uani 1 1 d . . . . .
H48 H 0.9305 -0.3398 0.1647 0.074 Uiso 1 1 calc R U . . .
C49 C 0.93571(11) -0.1678(5) 0.1096(3) 0.0614(13) Uani 1 1 d . . . . .
H49 H 0.9155 -0.1706 0.0849 0.074 Uiso 1 1 calc R U . . .
C50 C 0.95605(10) -0.0628(4) 0.0985(2) 0.0538(11) Uani 1 1 d . . . . .
H50 H 0.9497 0.0070 0.0665 0.065 Uiso 1 1 calc R U . . .
C51 C 1.01959(9) 0.3001(4) 0.1021(2) 0.0473(10) Uani 1 1 d . . . . .
C52 C 1.02112(10) 0.4239(4) 0.1379(2) 0.0542(12) Uani 1 1 d . . . . .
H52 H 1.0082 0.4373 0.1741 0.065 Uiso 1 1 calc R U . . .
C53 C 1.04094(11) 0.5263(5) 0.1218(3) 0.0621(13) Uani 1 1 d . . . . .
H53 H 1.0415 0.6098 0.1465 0.074 Uiso 1 1 calc R U . . .
C54 C 1.06017(12) 0.5077(5) 0.0693(3) 0.0662(14) Uani 1 1 d . . . . .
H54 H 1.0749 0.5757 0.0597 0.079 Uiso 1 1 calc R U . . .
C55 C 1.05764(11) 0.3898(5) 0.0312(3) 0.0646(14) Uani 1 1 d . . . . .
H55 H 1.0700 0.3789 -0.0063 0.077 Uiso 1 1 calc R U . . .
C56 C 1.03762(10) 0.2877(5) 0.0467(2) 0.0576(12) Uani 1 1 d . . . . .
H56 H 1.0360 0.2076 0.0193 0.069 Uiso 1 1 calc R U . . .
N4 N 0.61022(8) 0.0644(4) 0.4818(2) 0.0596(11) Uani 1 1 d . . . . .
N5 N 0.74404(7) 0.1020(4) 0.2851(2) 0.0516(9) Uani 1 1 d . . . . .
N0AA N 0.77501(8) 0.0587(4) 0.2029(2) 0.0621(11) Uani 1 1 d . . . . .
C57 C 0.37987(10) 0.7564(5) 0.3027(3) 0.0597(13) Uani 1 1 d . . . . .
H57 H 0.3587 0.7799 0.2887 0.072 Uiso 1 1 calc R U . . .
C58 C 0.39667(9) 0.8299(5) 0.3529(3) 0.0566(12) Uani 1 1 d . . . . .
H58 H 0.3872 0.9051 0.3736 0.068 Uiso 1 1 calc R U . . .
C59 C 0.42758(9) 0.7947(4) 0.3737(2) 0.0459(10) Uani 1 1 d . . . . .
H59 H 0.4391 0.8464 0.4087 0.055 Uiso 1 1 calc R U . . .
C60 C 0.44187(8) 0.6855(4) 0.3444(2) 0.0396(10) Uani 1 1 d . . . . .
C61 C 0.42437(9) 0.6135(4) 0.2931(2) 0.0445(10) Uani 1 1 d . . . . .
H61 H 0.4338 0.5389 0.2719 0.053 Uiso 1 1 calc R U . . .
C62 C 0.39373(9) 0.6473(5) 0.2722(2) 0.0525(11) Uani 1 1 d . . . . .
H62 H 0.3822 0.5961 0.2371 0.063 Uiso 1 1 calc R U . . .
C63 C 0.47544(8) 0.6503(4) 0.3652(2) 0.0389(9) Uani 1 1 d . . . . .
C64 C 0.48511(8) 0.5205(4) 0.37799(19) 0.0370(9) Uani 1 1 d . . . . .
C65 C 0.46279(8) 0.4067(4) 0.3868(2) 0.0376(9) Uani 1 1 d . . . . .
C66 C 0.43733(9) 0.4234(4) 0.4257(2) 0.0434(10) Uani 1 1 d . . . . .
H66 H 0.4339 0.5089 0.4464 0.052 Uiso 1 1 calc R U . . .
C67 C 0.41713(10) 0.3166(5) 0.4343(2) 0.0536(12) Uani 1 1 d . . . . .
H67 H 0.3999 0.3297 0.4607 0.064 Uiso 1 1 calc R U . . .
C68 C 0.42162(10) 0.1922(5) 0.4052(3) 0.0588(12) Uani 1 1 d . . . . .
H68 H 0.4077 0.1191 0.4119 0.071 Uiso 1 1 calc R U . . .
C69 C 0.44641(10) 0.1733(4) 0.3662(2) 0.0562(12) Uani 1 1 d . . . . .
H69 H 0.4494 0.0875 0.3453 0.067 Uiso 1 1 calc R U . . .
C70 C 0.46702(9) 0.2794(4) 0.3575(2) 0.0460(10) Uani 1 1 d . . . . .
H70 H 0.4843 0.2651 0.3311 0.055 Uiso 1 1 calc R U . . .
C71 C 0.49723(8) 0.7691(4) 0.3682(2) 0.0379(9) Uani 1 1 d . . . . .
C72 C 0.49548(9) 0.8622(4) 0.3145(2) 0.0450(10) Uani 1 1 d . . . . .
H72 H 0.4803 0.8501 0.2762 0.054 Uiso 1 1 calc R U . . .
C73 C 0.51574(9) 0.9732(4) 0.3162(2) 0.0486(11) Uani 1 1 d . . . . .
H73 H 0.5149 1.0338 0.2781 0.058 Uiso 1 1 calc R U . . .
C74 C 0.53682(9) 0.9960(4) 0.3722(2) 0.0512(11) Uani 1 1 d . . . . .
H74 H 0.5501 1.0735 0.3737 0.061 Uiso 1 1 calc R U . . .
C75 C 0.53861(9) 0.9046(4) 0.4269(2) 0.0491(11) Uani 1 1 d . . . . .
H75 H 0.5533 0.9190 0.4659 0.059 Uiso 1 1 calc R U . . .
C76 C 0.51895(9) 0.7931(4) 0.4243(2) 0.0452(10) Uani 1 1 d . . . . .
H76 H 0.5203 0.7312 0.4619 0.054 Uiso 1 1 calc R U . . .
C77 C 0.51902(8) 0.4811(4) 0.3815(2) 0.0375(9) Uani 1 1 d . . . . .
C78 C 0.53818(8) 0.5303(4) 0.3331(2) 0.0396(9) Uani 1 1 d . . . . .
H78 H 0.5300 0.5953 0.3000 0.048 Uiso 1 1 calc R U . . .
C79 C 0.56867(8) 0.4863(4) 0.3325(2) 0.0416(10) Uani 1 1 d . . . . .
H79 H 0.5811 0.5211 0.2987 0.050 Uiso 1 1 calc R U . . .
C80 C 0.58169(8) 0.3918(4) 0.3803(2) 0.0375(9) Uani 1 1 d . . . . .
C81 C 0.56276(8) 0.3457(4) 0.4298(2) 0.0414(10) Uani 1 1 d . . . . .
H81 H 0.5712 0.2840 0.4642 0.050 Uiso 1 1 calc R U . . .
C82 C 0.53224(8) 0.3878(4) 0.4296(2) 0.0419(10) Uani 1 1 d . . . . .
H82 H 0.5198 0.3525 0.4632 0.050 Uiso 1 1 calc R U . . .
C83 C 0.61366(8) 0.3483(4) 0.3724(2) 0.0416(10) Uani 1 1 d . . . . .
H83 H 0.6245 0.4053 0.3433 0.050 Uiso 1 1 calc R U . . .
C84 C 0.63068(8) 0.2418(4) 0.3988(2) 0.0388(9) Uani 1 1 d . . . . .
C85 C 0.61849(8) 0.1443(4) 0.4444(2) 0.0441(10) Uani 1 1 d . . . . .
C86 C 0.66173(8) 0.2060(4) 0.3756(2) 0.0400(9) Uani 1 1 d . . . . .
C87 C 0.68150(9) 0.3081(4) 0.3543(2) 0.0502(11) Uani 1 1 d . . . . .
H87 H 0.6762 0.4012 0.3595 0.060 Uiso 1 1 calc R U . . .
C88 C 0.70884(9) 0.2735(4) 0.3257(2) 0.0523(11) Uani 1 1 d . . . . .
H88 H 0.7222 0.3427 0.3112 0.063 Uiso 1 1 calc R U . . .
C89 C 0.71650(9) 0.1379(4) 0.3184(2) 0.0462(11) Uani 1 1 d . . . . .
C90 C 0.69785(9) 0.0373(4) 0.3414(2) 0.0537(12) Uani 1 1 d . . . . .
H90 H 0.7035 -0.0557 0.3373 0.064 Uiso 1 1 calc R U . . .
C91 C 0.67087(9) 0.0717(4) 0.3704(2) 0.0473(11) Uani 1 1 d . . . . .
H91 H 0.6583 0.0018 0.3872 0.057 Uiso 1 1 calc R U . . .
C92 C 0.74586(10) 0.0876(5) 0.2153(2) 0.0535(12) Uani 1 1 d . . . . .
C94 C 0.72601(16) 0.1467(7) 0.0971(4) 0.1036(16) Uani 1 1 d . U . . .
H94 H 0.7460 0.1832 0.0900 0.124 Uiso 1 1 calc R U . . .
N7 N 0.70097(14) 0.1437(6) 0.0425(3) 0.1219(14) Uani 1 1 d . U . . .
C96 C 0.67298(17) 0.0917(7) 0.0581(4) 0.1096(14) Uani 1 1 d . U . . .
H96 H 0.6560 0.0867 0.0231 0.132 Uiso 1 1 calc R U . . .
C97 C 0.66866(15) 0.0470(6) 0.1221(3) 0.0932(14) Uani 1 1 d . U . . .
H97 H 0.6488 0.0121 0.1311 0.112 Uiso 1 1 calc R U . . .
C98 C 0.69207(11) 0.0512(5) 0.1735(3) 0.0688(13) Uani 1 1 d . U . . .
H98 H 0.6883 0.0231 0.2185 0.083 Uiso 1 1 calc R U . . .
C99 C 0.79250(9) 0.0543(4) 0.2664(2) 0.0504(11) Uani 1 1 d . . . . .
C100 C 0.82551(10) 0.0123(5) 0.2685(3) 0.0625(13) Uani 1 1 d . . . . .
C101 C 0.84141(11) 0.0246(5) 0.2101(3) 0.0719(15) Uani 1 1 d . . . . .
H101 H 0.8313 0.0653 0.1697 0.086 Uiso 1 1 calc R U . . .
C102 C 0.87206(12) -0.0221(6) 0.2102(4) 0.0849(18) Uani 1 1 d . . . . .
H102 H 0.8826 -0.0135 0.1698 0.102 Uiso 1 1 calc R U . . .
C103 C 0.88740(12) -0.0810(6) 0.2685(4) 0.088(2) Uani 1 1 d . . . . .
H103 H 0.9083 -0.1137 0.2683 0.106 Uiso 1 1 calc R U . . .
C104 C 0.87161(12) -0.0912(6) 0.3271(4) 0.094(2) Uani 1 1 d . . . . .
H104 H 0.8819 -0.1291 0.3681 0.113 Uiso 1 1 calc R U . . .
C105 C 0.84131(11) -0.0469(6) 0.3260(3) 0.0818(17) Uani 1 1 d . . . . .
H105 H 0.8307 -0.0572 0.3663 0.098 Uiso 1 1 calc R U . . .
C106 C 0.77386(9) 0.0806(4) 0.3173(2) 0.0512(11) Uani 1 1 d . . . . .
C108 C 0.8042(4) 0.1967(13) 0.4119(7) 0.080(3) Uani 0.56(3) 1 d D U P A 1
H108 H 0.8132 0.2455 0.3767 0.096 Uiso 0.56(3) 1 calc R U P A 1
C109 C 0.8148(4) 0.2258(16) 0.4811(7) 0.091(4) Uani 0.56(3) 1 d D U P A 1
H109 H 0.8317 0.2872 0.4924 0.110 Uiso 0.56(3) 1 calc R U P A 1
C110 C 0.7999(3) 0.162(2) 0.5315(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1
H110 H 0.8055 0.1846 0.5784 0.111 Uiso 0.56(3) 1 calc R U P A 1
C111 C 0.7773(4) 0.066(3) 0.5155(7) 0.119(6) Uani 0.56(3) 1 d D U P A 1
H111 H 0.7682 0.0189 0.5509 0.143 Uiso 0.56(3) 1 calc R U P A 1
C112 C 0.7677(3) 0.038(2) 0.4460(7) 0.092(4) Uani 0.56(3) 1 d D U P A 1
H112 H 0.7512 -0.0254 0.4359 0.110 Uiso 0.56(3) 1 calc R U P A 1
C18 C 0.7744(4) 0.0021(18) 0.5035(5) 0.079(4) Uani 0.44(3) 1 d DG U P A 2
H18 H 0.7667 -0.0678 0.5309 0.094 Uiso 0.44(3) 1 calc R U P A 2
C1A C 0.7692(2) -0.0044(11) 0.4322(5) 0.068(3) Uani 0.44(3) 1 d DG U P A 2
H1A H 0.7579 -0.0788 0.4109 0.081 Uiso 0.44(3) 1 calc R U P A 2
C107 C 0.78060(10) 0.0979(5) 0.3921(2) 0.0634(11) Uani 1 1 d DG U . . .
C1B C 0.7972(4) 0.2067(8) 0.4232(6) 0.092(6) Uani 0.44(3) 1 d DG U P A 2
H1B H 0.8049 0.2766 0.3958 0.110 Uiso 0.44(3) 1 calc R U P A 2
C1C C 0.8024(6) 0.2133(13) 0.4945(6) 0.097(6) Uani 0.44(3) 1 d DG U P A 2
H1C H 0.8137 0.2876 0.5159 0.116 Uiso 0.44(3) 1 calc R U P A 2
C1D C 0.7910(6) 0.1110(18) 0.5347(3) 0.096(6) Uani 0.44(3) 1 d DG U P A 2
H1D H 0.7945 0.1154 0.5834 0.115 Uiso 0.44(3) 1 calc R U P A 2
C7 C 0.71996(12) 0.0938(6) 0.1613(3) 0.0750(13) Uani 1 1 d . 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
N1 C95 1.396(5) . ?
N1 C15 1.313(5) . ?
N2 C8 1.378(5) . ?
N2 C15 1.391(5) . ?
N2 C22 1.444(5) . ?
N3 C29 1.145(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(6) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 C6 1.400(6) . ?
C5 C95 1.464(5) . ?
C6 H6 0.9500 . ?
C95 C8 1.379(6) . ?
C8 C9 1.483(6) . ?
C9 C10 1.378(6) . ?
C9 C14 1.391(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.447(6) . ?
C16 C17 1.384(7) . ?
C16 C21 1.3780(10) . ?
C17 H17 0.9500 . ?
C17 N8 1.400(7) . ?
N8 C19 1.390(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.338(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(6) . ?
C22 C27 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(6) . ?
C25 C26 1.396(6) . ?
C25 C28 1.483(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.442(7) . ?
C28 C30 1.343(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.462(5) . ?
C31 C32 1.391(6) . ?
C31 C36 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 C35 1.390(5) . ?
C34 C37 1.506(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.353(5) . ?
C37 C51 1.481(6) . ?
C38 C39 1.504(5) . ?
C38 C45 1.492(6) . ?
C39 C40 1.383(6) . ?
C39 C44 1.392(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 C50 1.402(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.360(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.400(6) . ?
C51 C56 1.394(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.373(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(6) . ?
C56 H56 0.9500 . ?
N4 C85 1.151(5) . ?
N5 C89 1.444(5) . ?
N5 C92 1.380(5) . ?
N5 C106 1.385(5) . ?
N0AA C92 1.325(5) . ?
N0AA C99 1.387(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.365(6) . ?
C57 C62 1.386(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.385(5) . ?
C60 C61 1.386(5) . ?
C60 C63 1.496(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.355(5) . ?
C63 C71 1.492(5) . ?
C64 C65 1.491(5) . ?
C64 C77 1.498(5) . ?
C65 C66 1.397(5) . ?
C65 C70 1.394(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.386(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.388(5) . ?
C71 C76 1.388(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.391(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.368(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.392(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.396(5) . ?
C77 C82 1.393(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.377(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(5) . ?
C80 C81 1.394(5) . ?
C80 C83 1.457(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.371(5) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.349(5) . ?
C84 C85 1.438(6) . ?
C84 C86 1.488(5) . ?
C86 C87 1.400(5) . ?
C86 C91 1.382(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.387(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.381(6) . ?
C89 C90 1.373(5) . ?
C90 H90 0.9500 . ?
C90 C91 1.377(5) . ?
C91 H91 0.9500 . ?
C92 C7 1.456(7) . ?
C94 H94 0.9500 . ?
C94 N7 1.438(8) . ?
C94 C7 1.404(8) . ?
N7 C96 1.364(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.354(8) . ?
C97 H97 0.9500 . ?
C97 C98 1.348(7) . ?
C98 H98 0.9500 . ?
C98 C7 1.308(6) . ?
C99 C100 1.470(6) . ?
C99 C106 1.358(6) . ?
C100 C101 1.390(7) . ?
C100 C105 1.383(7) . ?
C101 H101 0.9500 . ?
C101 C102 1.391(7) . ?
C102 H102 0.9500 . ?
C102 C103 1.385(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.388(8) . ?
C104 H104 0.9500 . ?
C104 C105 1.367(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.470(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.414(11) . ?
C108 C107 1.426(11) . ?
C109 H109 0.9500 . ?
C109 C110 1.375(13) . ?
C110 H110 0.9500 . ?
C110 C111 1.362(13) . ?
C111 H111 0.9500 . ?
C111 C112 1.406(12) . ?
C112 H112 0.9500 . ?
C112 C107 1.366(10) . ?
C18 H18 0.9500 . ?
C18 C1A 1.3900 . ?
C18 C1D 1.3900 . ?
C1A H1A 0.9500 . ?
C1A C107 1.3900 . ?
C107 C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 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
C15 N1 C95 106.9(4) . . ?
C8 N2 C15 107.1(3) . . ?
C8 N2 C22 125.5(4) . . ?
C15 N2 C22 127.3(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.9(5) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 C95 119.7(4) . . ?
C6 C5 C95 121.7(4) . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C95 C5 118.2(4) . . ?
C8 C95 N1 109.0(4) . . ?
C8 C95 C5 132.5(4) . . ?
N2 C8 C95 106.5(4) . . ?
N2 C8 C9 123.1(4) . . ?
C95 C8 C9 130.3(4) . . ?
C10 C9 C8 119.5(4) . . ?
C10 C9 C14 118.2(5) . . ?
C14 C9 C8 122.2(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.9(6) . . ?
C13 C14 H14 119.6 . . ?
N1 C15 N2 110.6(4) . . ?
N1 C15 C16 122.3(4) . . ?
N2 C15 C16 127.1(4) . . ?
C17 C16 C15 121.4(4) . . ?
C21 C16 C15 117.6(4) . . ?
C21 C16 C17 121.0(5) . . ?
C16 C17 H17 119.4 . . ?
C16 C17 N8 121.2(5) . . ?
N8 C17 H17 119.4 . . ?
C19 N8 C17 117.1(5) . . ?
N8 C19 H19 120.5 . . ?
C20 C19 N8 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.4(5) . . ?
C21 C20 H20 117.8 . . ?
C16 C21 H21 121.4 . . ?
C20 C21 C16 117.2(5) . . ?
C20 C21 H21 121.4 . . ?
C23 C22 N2 120.1(4) . . ?
C23 C22 C27 120.1(4) . . ?
C27 C22 N2 119.8(4) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C28 120.6(4) . . ?
C26 C25 C28 121.0(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C25 115.0(4) . . ?
C30 C28 C25 123.0(4) . . ?
C30 C28 C29 122.0(4) . . ?
N3 C29 C28 178.8(5) . . ?
C28 C30 H30 114.2 . . ?
C28 C30 C31 131.6(4) . . ?
C31 C30 H30 114.2 . . ?
C32 C31 C30 125.2(4) . . ?
C36 C31 C30 117.2(4) . . ?
C36 C31 C32 117.6(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.1(4) . . ?
C33 C34 C37 120.0(4) . . ?
C35 C34 C37 121.8(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(4) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C34 122.1(4) . . ?
C38 C37 C51 123.2(4) . . ?
C51 C37 C34 114.7(3) . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 C45 122.9(4) . . ?
C45 C38 C39 115.4(4) . . ?
C40 C39 C38 121.6(4) . . ?
C40 C39 C44 118.2(4) . . ?
C44 C39 C38 120.2(4) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(5) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.1(5) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.7 . . ?
C43 C44 C39 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C38 120.3(4) . . ?
C46 C45 C50 117.9(4) . . ?
C50 C45 C38 121.7(4) . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.7(4) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.5(4) . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C37 121.2(4) . . ?
C56 C51 C37 121.4(4) . . ?
C56 C51 C52 117.4(4) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.5(4) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(5) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.3(4) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.7(4) . . ?
C55 C56 H56 119.6 . . ?
C92 N5 C89 126.5(3) . . ?
C92 N5 C106 107.2(3) . . ?
C106 N5 C89 126.2(4) . . ?
C92 N0AA C99 106.3(4) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C62 119.9(4) . . ?
C62 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.4 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 117.6(4) . . ?
C59 C60 C63 121.2(4) . . ?
C61 C60 C63 121.1(3) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.7(4) . . ?
C62 C61 H61 119.1 . . ?
C57 C62 H62 120.2 . . ?
C61 C62 C57 119.6(4) . . ?
C61 C62 H62 120.2 . . ?
C64 C63 C60 122.4(3) . . ?
C64 C63 C71 123.3(3) . . ?
C71 C63 C60 114.3(3) . . ?
C63 C64 C65 122.5(3) . . ?
C63 C64 C77 121.9(3) . . ?
C65 C64 C77 115.5(3) . . ?
C66 C65 C64 121.2(4) . . ?
C70 C65 C64 121.0(3) . . ?
C70 C65 C66 117.9(4) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.9(4) . . ?
C68 C67 H67 119.6 . . ?
C67 C68 H68 120.2 . . ?
C67 C68 C69 119.7(4) . . ?
C69 C68 H68 120.2 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.1(4) . . ?
C70 C69 H69 120.0 . . ?
C65 C70 H70 119.5 . . ?
C69 C70 C65 120.9(4) . . ?
C69 C70 H70 119.5 . . ?
C72 C71 C63 119.8(4) . . ?
C72 C71 C76 117.9(4) . . ?
C76 C71 C63 122.2(4) . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.6(4) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.7 . . ?
C74 C73 C72 120.6(4) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.5(4) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 120.2 . . ?
C76 C75 C74 119.7(4) . . ?
C76 C75 H75 120.2 . . ?
C71 C76 H76 119.2 . . ?
C75 C76 C71 121.6(4) . . ?
C75 C76 H76 119.2 . . ?
C78 C77 C64 120.7(3) . . ?
C82 C77 C64 122.0(3) . . ?
C82 C77 C78 117.2(3) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.1(4) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.5(3) . . ?
C80 C79 H79 119.3 . . ?
C79 C80 C83 116.3(3) . . ?
C81 C80 C79 117.2(3) . . ?
C81 C80 C83 126.4(4) . . ?
C80 C81 H81 119.4 . . ?
C82 C81 C80 121.3(4) . . ?
C82 C81 H81 119.4 . . ?
C77 C82 H82 119.2 . . ?
C81 C82 C77 121.7(4) . . ?
C81 C82 H82 119.2 . . ?
C80 C83 H83 114.1 . . ?
C84 C83 C80 131.7(4) . . ?
C84 C83 H83 114.1 . . ?
C83 C84 C85 122.5(3) . . ?
C83 C84 C86 122.1(4) . . ?
C85 C84 C86 114.8(3) . . ?
N4 C85 C84 176.6(4) . . ?
C87 C86 C84 120.4(3) . . ?
C91 C86 C84 121.0(3) . . ?
C91 C86 C87 118.5(3) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 C86 120.1(4) . . ?
C88 C87 H87 119.9 . . ?
C87 C88 H88 120.1 . . ?
C89 C88 C87 119.7(4) . . ?
C89 C88 H88 120.1 . . ?
C88 C89 N5 119.6(4) . . ?
C90 C89 N5 119.8(4) . . ?
C90 C89 C88 120.5(4) . . ?
C89 C90 H90 120.1 . . ?
C89 C90 C91 119.7(4) . . ?
C91 C90 H90 120.1 . . ?
C86 C91 H91 119.4 . . ?
C90 C91 C86 121.3(4) . . ?
C90 C91 H91 119.4 . . ?
N5 C92 C7 126.8(4) . . ?
N0AA C92 N5 110.2(4) . . ?
N0AA C92 C7 122.8(4) . . ?
N7 C94 H94 121.1 . . ?
C7 C94 H94 121.1 . . ?
C7 C94 N7 117.8(6) . . ?
C96 N7 C94 116.8(6) . . ?
N7 C96 H96 119.1 . . ?
C97 C96 N7 121.9(7) . . ?
C97 C96 H96 119.1 . . ?
C96 C97 H97 119.4 . . ?
C98 C97 C96 121.2(6) . . ?
C98 C97 H97 119.4 . . ?
C97 C98 H98 119.9 . . ?
C7 C98 C97 120.1(6) . . ?
C7 C98 H98 119.9 . . ?
N0AA C99 C100 118.0(4) . . ?
C106 C99 N0AA 110.1(4) . . ?
C106 C99 C100 131.6(5) . . ?
C101 C100 C99 119.9(5) . . ?
C105 C100 C99 122.4(5) . . ?
C105 C100 C101 117.6(5) . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.5(6) . . ?
C102 C101 H101 119.8 . . ?
C101 C102 H102 119.6 . . ?
C103 C102 C101 120.8(6) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 120.7 . . ?
C102 C103 C104 118.6(5) . . ?
C104 C103 H103 120.7 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.1(6) . . ?
C105 C104 H104 120.0 . . ?
C100 C105 H105 118.8 . . ?
C104 C105 C100 122.4(6) . . ?
C104 C105 H105 118.8 . . ?
N5 C106 C107 121.2(4) . . ?
C99 C106 N5 106.1(4) . . ?
C99 C106 C107 132.5(4) . . ?
C109 C108 H108 118.2 . . ?
C109 C108 C107 123.5(11) . . ?
C107 C108 H108 118.2 . . ?
C108 C109 H109 121.2 . . ?
C110 C109 C108 117.5(11) . . ?
C110 C109 H109 121.2 . . ?
C109 C110 H110 119.4 . . ?
C111 C110 C109 121.2(12) . . ?
C111 C110 H110 119.4 . . ?
C110 C111 H111 120.3 . . ?
C110 C111 C112 119.5(12) . . ?
C112 C111 H111 120.3 . . ?
C111 C112 H112 118.1 . . ?
C107 C112 C111 123.9(11) . . ?
C107 C112 H112 118.1 . . ?
C1A C18 H18 120.0 . . ?
C1A C18 C1D 120.0 . . ?
C1D C18 H18 120.0 . . ?
C18 C1A H1A 120.0 . . ?
C18 C1A C107 120.0 . . ?
C107 C1A H1A 120.0 . . ?
C108 C107 C106 114.5(7) . . ?
C112 C107 C106 131.3(8) . . ?
C112 C107 C108 114.2(9) . . ?
C1A C107 C106 115.4(6) . . ?
C1B C107 C106 124.6(6) . . ?
C1B C107 C1A 120.0 . . ?
C107 C1B H1B 120.0 . . ?
C107 C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C18 C1D H1D 120.0 . . ?
C1C C1D C18 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C94 C7 C92 117.9(5) . . ?
C98 C7 C92 120.1(5) . . ?
C98 C7 C94 122.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C95 C8 N2 -0.2(5) . . . . ?
N1 C95 C8 C9 174.9(4) . . . . ?
N1 C15 C16 C17 24.9(8) . . . . ?
N1 C15 C16 C21 -152.7(5) . . . . ?
N2 C8 C9 C10 109.2(5) . . . . ?
N2 C8 C9 C14 -74.3(6) . . . . ?
N2 C15 C16 C17 -154.8(5) . . . . ?
N2 C15 C16 C21 27.6(7) . . . . ?
N2 C22 C23 C24 178.1(4) . . . . ?
N2 C22 C27 C26 -177.0(4) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C4 C5 C95 176.2(4) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C95 N1 -14.8(6) . . . . ?
C4 C5 C95 C8 171.5(5) . . . . ?
C5 C95 C8 N2 173.8(4) . . . . ?
C5 C95 C8 C9 -11.0(8) . . . . ?
C6 C1 C2 C3 -2.4(8) . . . . ?
C6 C5 C95 N1 162.1(4) . . . . ?
C6 C5 C95 C8 -11.6(7) . . . . ?
C95 N1 C15 N2 -0.4(5) . . . . ?
C95 N1 C15 C16 179.9(4) . . . . ?
C95 C5 C6 C1 -177.0(4) . . . . ?
C95 C8 C9 C10 -65.3(7) . . . . ?
C95 C8 C9 C14 111.3(6) . . . . ?
C8 N2 C15 N1 0.2(5) . . . . ?
C8 N2 C15 C16 179.9(4) . . . . ?
C8 N2 C22 C23 80.7(6) . . . . ?
C8 N2 C22 C27 -99.5(5) . . . . ?
C8 C9 C10 C11 176.6(5) . . . . ?
C8 C9 C14 C13 -176.6(5) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C10 C9 C14 C13 0.0(8) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C14 -0.2(10) . . . . ?
C12 C13 C14 C9 0.1(10) . . . . ?
C14 C9 C10 C11 0.0(7) . . . . ?
C15 N1 C95 C5 -174.7(4) . . . . ?
C15 N1 C95 C8 0.4(5) . . . . ?
C15 N2 C8 C95 0.0(5) . . . . ?
C15 N2 C8 C9 -175.6(4) . . . . ?
C15 N2 C22 C23 -104.0(5) . . . . ?
C15 N2 C22 C27 75.8(6) . . . . ?
C15 C16 C17 N8 -174.5(5) . . . . ?
C15 C16 C21 C20 175.8(5) . . . . ?
C16 C17 N8 C19 -3.3(9) . . . . ?
C17 C16 C21 C20 -1.8(8) . . . . ?
C17 N8 C19 C20 2.4(9) . . . . ?
N8 C19 C20 C21 -1.3(10) . . . . ?
C19 C20 C21 C16 1.0(9) . . . . ?
C21 C16 C17 N8 3.1(9) . . . . ?
C22 N2 C8 C95 176.1(4) . . . . ?
C22 N2 C8 C9 0.5(7) . . . . ?
C22 N2 C15 N1 -175.8(4) . . . . ?
C22 N2 C15 C16 4.0(7) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C23 C22 C27 C26 2.8(7) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C23 C24 C25 C28 -176.9(4) . . . . ?
C24 C25 C26 C27 -0.6(7) . . . . ?
C24 C25 C28 C29 -28.9(6) . . . . ?
C24 C25 C28 C30 149.5(5) . . . . ?
C25 C26 C27 C22 -1.7(7) . . . . ?
C25 C28 C30 C31 -177.1(4) . . . . ?
C26 C25 C28 C29 152.6(5) . . . . ?
C26 C25 C28 C30 -29.1(7) . . . . ?
C27 C22 C23 C24 -1.7(7) . . . . ?
C28 C25 C26 C27 178.0(4) . . . . ?
C28 C30 C31 C32 -11.2(8) . . . . ?
C28 C30 C31 C36 167.5(5) . . . . ?
C29 C28 C30 C31 1.2(8) . . . . ?
C30 C31 C32 C33 176.8(4) . . . . ?
C30 C31 C36 C35 -178.6(4) . . . . ?
C31 C32 C33 C34 2.7(7) . . . . ?
C32 C31 C36 C35 0.1(6) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C32 C33 C34 C37 -178.2(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C33 C34 C37 C38 -135.2(5) . . . . ?
C33 C34 C37 C51 44.8(6) . . . . ?
C34 C35 C36 C31 0.9(6) . . . . ?
C34 C37 C38 C39 -169.3(4) . . . . ?
C34 C37 C38 C45 9.5(7) . . . . ?
C34 C37 C51 C52 43.2(6) . . . . ?
C34 C37 C51 C56 -135.3(4) . . . . ?
C35 C34 C37 C38 48.4(6) . . . . ?
C35 C34 C37 C51 -131.6(4) . . . . ?
C36 C31 C32 C33 -1.9(6) . . . . ?
C37 C34 C35 C36 176.4(4) . . . . ?
C37 C38 C39 C40 49.1(6) . . . . ?
C37 C38 C39 C44 -131.3(5) . . . . ?
C37 C38 C45 C46 -136.1(5) . . . . ?
C37 C38 C45 C50 42.1(6) . . . . ?
C37 C51 C52 C53 177.7(4) . . . . ?
C37 C51 C56 C55 -177.0(4) . . . . ?
C38 C37 C51 C52 -136.7(5) . . . . ?
C38 C37 C51 C56 44.7(6) . . . . ?
C38 C39 C40 C41 -179.0(4) . . . . ?
C38 C39 C44 C43 178.8(4) . . . . ?
C38 C45 C46 C47 177.4(4) . . . . ?
C38 C45 C50 C49 -177.9(4) . . . . ?
C39 C38 C45 C46 42.8(6) . . . . ?
C39 C38 C45 C50 -139.0(4) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
C40 C39 C44 C43 -1.5(7) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C41 C42 C43 C44 1.3(8) . . . . ?
C42 C43 C44 C39 0.2(7) . . . . ?
C44 C39 C40 C41 1.3(7) . . . . ?
C45 C38 C39 C40 -129.9(4) . . . . ?
C45 C38 C39 C44 49.8(5) . . . . ?
C45 C46 C47 C48 0.4(7) . . . . ?
C46 C45 C50 C49 0.3(6) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 C49 C50 C45 0.7(7) . . . . ?
C50 C45 C46 C47 -0.8(6) . . . . ?
C51 C37 C38 C39 10.6(7) . . . . ?
C51 C37 C38 C45 -170.5(4) . . . . ?
C51 C52 C53 C54 -0.5(7) . . . . ?
C52 C51 C56 C55 4.4(7) . . . . ?
C52 C53 C54 C55 4.1(8) . . . . ?
C53 C54 C55 C56 -3.4(8) . . . . ?
C54 C55 C56 C51 -0.9(8) . . . . ?
C56 C51 C52 C53 -3.7(7) . . . . ?
N5 C89 C90 C91 -177.2(4) . . . . ?
N5 C92 C7 C94 147.5(5) . . . . ?
N5 C92 C7 C98 -32.3(8) . . . . ?
N5 C106 C107 C108 -121.2(9) . . . . ?
N5 C106 C107 C112 56.9(14) . . . . ?
N5 C106 C107 C1A 73.8(7) . . . . ?
N5 C106 C107 C1B -106.4(9) . . . . ?
N0AA C92 C7 C94 -36.6(7) . . . . ?
N0AA C92 C7 C98 143.6(5) . . . . ?
N0AA C99 C100 C101 22.7(7) . . . . ?
N0AA C99 C100 C105 -153.7(5) . . . . ?
N0AA C99 C106 N5 0.0(5) . . . . ?
N0AA C99 C106 C107 -175.0(5) . . . . ?
C57 C58 C59 C60 0.0(7) . . . . ?
C58 C57 C62 C61 0.3(7) . . . . ?
C58 C59 C60 C61 0.7(6) . . . . ?
C58 C59 C60 C63 178.0(4) . . . . ?
C59 C60 C61 C62 -0.8(6) . . . . ?
C59 C60 C63 C64 135.3(4) . . . . ?
C59 C60 C63 C71 -46.7(5) . . . . ?
C60 C61 C62 C57 0.3(6) . . . . ?
C60 C63 C64 C65 -13.1(6) . . . . ?
C60 C63 C64 C77 164.5(4) . . . . ?
C60 C63 C71 C72 -46.7(5) . . . . ?
C60 C63 C71 C76 131.3(4) . . . . ?
C61 C60 C63 C64 -47.4(6) . . . . ?
C61 C60 C63 C71 130.5(4) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C63 C60 C61 C62 -178.1(4) . . . . ?
C63 C64 C65 C66 -42.9(6) . . . . ?
C63 C64 C65 C70 138.3(4) . . . . ?
C63 C64 C77 C78 -43.4(6) . . . . ?
C63 C64 C77 C82 140.9(4) . . . . ?
C63 C71 C72 C73 -179.6(3) . . . . ?
C63 C71 C76 C75 -178.9(4) . . . . ?
C64 C63 C71 C72 131.3(4) . . . . ?
C64 C63 C71 C76 -50.7(6) . . . . ?
C64 C65 C66 C67 -179.0(4) . . . . ?
C64 C65 C70 C69 179.4(4) . . . . ?
C64 C77 C78 C79 -174.8(4) . . . . ?
C64 C77 C82 C81 175.8(4) . . . . ?
C65 C64 C77 C78 134.3(4) . . . . ?
C65 C64 C77 C82 -41.3(5) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C65 C70 C69 0.6(6) . . . . ?
C66 C67 C68 C69 -0.7(7) . . . . ?
C67 C68 C69 C70 1.1(7) . . . . ?
C68 C69 C70 C65 -1.0(7) . . . . ?
C70 C65 C66 C67 -0.2(6) . . . . ?
C71 C63 C64 C65 169.1(4) . . . . ?
C71 C63 C64 C77 -13.3(6) . . . . ?
C71 C72 C73 C74 -2.9(6) . . . . ?
C72 C71 C76 C75 -0.9(6) . . . . ?
C72 C73 C74 C75 2.0(6) . . . . ?
C73 C74 C75 C76 -0.6(6) . . . . ?
C74 C75 C76 C71 0.0(6) . . . . ?
C76 C71 C72 C73 2.3(6) . . . . ?
C77 C64 C65 C66 139.4(4) . . . . ?
C77 C64 C65 C70 -39.4(5) . . . . ?
C77 C78 C79 C80 -0.4(6) . . . . ?
C78 C77 C82 C81 0.0(6) . . . . ?
C78 C79 C80 C81 -1.4(6) . . . . ?
C78 C79 C80 C83 177.2(4) . . . . ?
C79 C80 C81 C82 2.5(6) . . . . ?
C79 C80 C83 C84 -164.3(4) . . . . ?
C80 C81 C82 C77 -1.8(6) . . . . ?
C80 C83 C84 C85 -0.4(7) . . . . ?
C80 C83 C84 C86 171.1(4) . . . . ?
C81 C80 C83 C84 14.0(7) . . . . ?
C82 C77 C78 C79 1.1(6) . . . . ?
C83 C80 C81 C82 -175.9(4) . . . . ?
C83 C84 C86 C87 32.3(6) . . . . ?
C83 C84 C86 C91 -143.6(4) . . . . ?
C84 C86 C87 C88 -173.0(4) . . . . ?
C84 C86 C91 C90 172.3(4) . . . . ?
C85 C84 C86 C87 -155.6(4) . . . . ?
C85 C84 C86 C91 28.5(5) . . . . ?
C86 C87 C88 C89 0.0(7) . . . . ?
C87 C86 C91 C90 -3.7(6) . . . . ?
C87 C88 C89 N5 176.6(4) . . . . ?
C87 C88 C89 C90 -2.4(7) . . . . ?
C88 C89 C90 C91 1.7(7) . . . . ?
C89 N5 C92 N0AA 177.8(4) . . . . ?
C89 N5 C92 C7 -5.9(7) . . . . ?
C89 N5 C106 C99 -177.8(4) . . . . ?
C89 N5 C106 C107 -2.1(7) . . . . ?
C89 C90 C91 C86 1.4(7) . . . . ?
C91 C86 C87 C88 3.0(6) . . . . ?
C92 N5 C89 C88 -85.3(6) . . . . ?
C92 N5 C89 C90 93.6(5) . . . . ?
C92 N5 C106 C99 0.0(5) . . . . ?
C92 N5 C106 C107 175.7(4) . . . . ?
C92 N0AA C99 C100 174.8(4) . . . . ?
C92 N0AA C99 C106 0.0(5) . . . . ?
C94 N7 C96 C97 1.1(10) . . . . ?
N7 C94 C7 C92 175.7(5) . . . . ?
N7 C94 C7 C98 -4.6(9) . . . . ?
N7 C96 C97 C98 -0.5(10) . . . . ?
C96 C97 C98 C7 -2.8(9) . . . . ?
C97 C98 C7 C92 -174.9(5) . . . . ?
C97 C98 C7 C94 5.3(9) . . . . ?
C99 N0AA C92 N5 0.0(5) . . . . ?
C99 N0AA C92 C7 -176.6(5) . . . . ?
C99 C100 C101 C102 -176.2(4) . . . . ?
C99 C100 C105 C104 177.2(5) . . . . ?
C99 C106 C107 C108 53.1(11) . . . . ?
C99 C106 C107 C112 -128.8(13) . . . . ?
C99 C106 C107 C1A -111.8(8) . . . . ?
C99 C106 C107 C1B 68.0(10) . . . . ?
C100 C99 C106 N5 -173.9(5) . . . . ?
C100 C99 C106 C107 11.2(9) . . . . ?
C100 C101 C102 C103 -0.4(8) . . . . ?
C101 C100 C105 C104 0.8(8) . . . . ?
C101 C102 C103 C104 -0.6(9) . . . . ?
C102 C103 C104 C105 1.7(9) . . . . ?
C103 C104 C105 C100 -1.8(9) . . . . ?
C105 C100 C101 C102 0.3(7) . . . . ?
C106 N5 C89 C88 92.0(5) . . . . ?
C106 N5 C89 C90 -89.1(5) . . . . ?
C106 N5 C92 N0AA 0.0(5) . . . . ?
C106 N5 C92 C7 176.4(5) . . . . ?
C106 C99 C100 C101 -163.9(5) . . . . ?
C106 C99 C100 C105 19.8(8) . . . . ?
C106 C107 C1B C1C -179.8(7) . . . . ?
C108 C109 C110 C111 4.9(19) . . . . ?
C109 C108 C107 C106 -177.9(11) . . . . ?
C109 C108 C107 C112 3.6(18) . . . . ?
C109 C110 C111 C112 -4(2) . . . . ?
C110 C111 C112 C107 3(2) . . . . ?
C111 C112 C107 C106 179.3(11) . . . . ?
C111 C112 C107 C108 -2.6(18) . . . . ?
C18 C1A C107 C106 179.8(6) . . . . ?
C18 C1A C107 C1B 0.0 . . . . ?
C1A C18 C1D C1C 0.0 . . . . ?
C1A C107 C1B C1C 0.0 . . . . ?
C107 C108 C109 C110 -5(2) . . . . ?
C107 C1B C1C C1D 0.0 . . . . ?
C1B C1C C1D C18 0.0 . . . . ?
C1D C18 C1A C107 0.0 . . . . ?
C7 C94 N7 C96 1.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2047722'
loop_
_audit_author_name
_audit_author_address
'Shengmei Guo'
;anhui university
China
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2020-08-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H36 N4, C H2 Cl2'
_chemical_formula_sum            'C56 H38 Cl2 N4'
_chemical_formula_weight         837.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.057
_cell_length_b                   12.616
_cell_length_c                   16.803
_cell_angle_alpha                70.51
_cell_angle_beta                 86.90
_cell_angle_gamma                64.39
_cell_volume                     2160.5
_cell_formula_units_Z            2
_cell_measurement_reflns_used    573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.40
_cell_measurement_theta_min      7.90
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18872
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.177
_diffrn_reflns_theta_min         4.089
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7150
_reflns_number_total             7631
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+1.1511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1451
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C11(H11), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N1 N 0.90846(13) 0.18865(13) 0.39101(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 1.03817(14) 0.14769(13) 0.29238(9) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.49521(16) 0.73636(14) 0.46941(10) 0.0298(4) Uani 1 1 d . . . . .
N4 N 1.06637(17) 0.49130(16) 0.26659(11) 0.0358(4) Uani 1 1 d . . . . .
C1 C 0.89717(15) 0.09466(15) 0.37074(10) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.97870(16) 0.07173(15) 0.31064(11) 0.0202(3) Uani 1 1 d . . . . .
C3 C 0.99415(16) 0.21649(15) 0.34103(11) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.54720(16) 0.63725(16) 0.51743(11) 0.0225(4) Uani 1 1 d . . . . .
C5 C 0.74736(16) 0.38691(16) 0.39314(11) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.736446 0.415551 0.334135 0.026 Uiso 1 1 calc R . . . .
C6 C 0.69234(15) 0.42340(16) 0.52599(11) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.61452(16) 0.50818(16) 0.57146(11) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.83180(15) 0.26578(15) 0.43768(11) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.83239(16) -0.05929(16) 0.36185(11) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.82150(16) 0.03012(15) 0.40009(11) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.67902(16) 0.46546(16) 0.43694(11) 0.0216(3) Uani 1 1 d . . . . .
H11 H 0.623324 0.547511 0.406808 0.026 Uiso 1 1 calc R . . . .
C12 C 0.31998(17) 0.89480(17) 0.94901(11) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.92380(16) -0.08903(15) 0.30124(11) 0.0216(4) Uani 1 1 d . . . . .
C14 C 1.03185(16) 0.31157(16) 0.34457(12) 0.0235(4) Uani 1 1 d . . . . .
C15 C 0.60022(16) 0.46969(16) 0.65537(11) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.641922 0.383741 0.683631 0.028 Uiso 1 1 calc R . . . .
C16 C 0.34722(16) 0.73225(17) 0.88388(11) 0.0242(4) Uani 1 1 d . . . . .
C17 C 0.40305(16) 0.66835(17) 0.82104(11) 0.0243(4) Uani 1 1 d . . . . .
C18 C 1.08604(17) -0.05232(17) 0.21864(11) 0.0249(4) Uani 1 1 d . . . . .
H18 H 1.132964 -0.007890 0.201986 0.030 Uiso 1 1 calc R . . . .
C19 C 0.84845(16) 0.22243(16) 0.52589(11) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.906000 0.140980 0.555514 0.029 Uiso 1 1 calc R . . . .
C20 C 0.52963(16) 0.54198(17) 0.70834(11) 0.0233(4) Uani 1 1 d . . . . .
C21 C 0.99652(16) -0.02297(16) 0.27523(11) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.43889(17) 0.54029(17) 0.84136(12) 0.0262(4) Uani 1 1 d . . . . .
H22 H 0.419950 0.496092 0.892240 0.031 Uiso 1 1 calc R . . . .
C23 C 0.77924(17) 0.30070(17) 0.56946(11) 0.0246(4) Uani 1 1 d . . . . .
H23 H 0.790658 0.271321 0.628474 0.029 Uiso 1 1 calc R . . . .
C24 C 0.25736(16) 0.69353(16) 0.93526(11) 0.0240(4) Uani 1 1 d . . . . .
C25 C 0.13780(18) 1.04554(17) 0.98595(12) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.052246 1.091183 0.980084 0.034 Uiso 1 1 calc R . . . .
C26 C 0.48751(17) 0.67201(17) 0.68596(11) 0.0257(4) Uani 1 1 d . . . . .
H26 H 0.501607 0.717354 0.633486 0.031 Uiso 1 1 calc R . . . .
C27 C 0.73719(17) 0.05165(17) 0.46125(12) 0.0254(4) Uani 1 1 d . . . . .
H27 H 0.731462 0.108126 0.487241 0.030 Uiso 1 1 calc R . . . .
C28 C 0.42569(17) 0.73312(17) 0.74070(12) 0.0263(4) Uani 1 1 d . . . . .
H28 H 0.398249 0.819242 0.724170 0.032 Uiso 1 1 calc R . . . .
C29 C 0.19182(17) 0.96293(17) 0.94192(11) 0.0252(4) Uani 1 1 d . . . . .
H29 H 0.141962 0.953022 0.907389 0.030 Uiso 1 1 calc R . . . .
C30 C 0.94581(18) -0.18535(17) 0.26876(12) 0.0261(4) Uani 1 1 d . . . . .
H30 H 0.899844 -0.230837 0.284897 0.031 Uiso 1 1 calc R . . . .
C31 C 0.50220(17) 0.47835(17) 0.78681(12) 0.0251(4) Uani 1 1 d . . . . .
H31 H 0.527046 0.392718 0.802560 0.030 Uiso 1 1 calc R . . . .
C32 C 0.38143(16) 0.81584(17) 0.89557(11) 0.0249(4) Uani 1 1 d . . . . .
C33 C 0.75321(17) -0.11796(17) 0.38462(12) 0.0269(4) Uani 1 1 d . . . . .
H33 H 0.757211 -0.174823 0.359500 0.032 Uiso 1 1 calc R . . . .
C34 C 0.48672(17) 0.83746(19) 0.85431(12) 0.0289(4) Uani 1 1 d . . . . .
C35 C 0.27565(18) 0.64869(17) 1.02417(12) 0.0289(4) Uani 1 1 d . . . . .
H35 H 0.342184 0.646803 1.051132 0.035 Uiso 1 1 calc R . . . .
C36 C 0.66352(18) -0.00965(18) 0.48290(13) 0.0313(4) Uani 1 1 d . . . . .
H36 H 0.609434 0.004422 0.523921 0.038 Uiso 1 1 calc R . . . .
C37 C 1.10442(18) -0.14641(17) 0.18787(11) 0.0285(4) Uani 1 1 d . . . . .
H37 H 1.163230 -0.165238 0.150249 0.034 Uiso 1 1 calc R . . . .
C38 C 0.15679(18) 0.69535(18) 0.89673(13) 0.0296(4) Uani 1 1 d . . . . .
H38 H 0.143856 0.722726 0.837834 0.036 Uiso 1 1 calc R . . . .
C39 C 0.39197(18) 0.9103(2) 1.00293(13) 0.0312(4) Uani 1 1 d . . . . .
H39 H 0.477591 0.865222 1.008893 0.037 Uiso 1 1 calc R . . . .
C40 C 1.03025(19) 0.40377(18) 0.26989(12) 0.0295(4) Uani 1 1 d . . . . .
H40 H 1.002286 0.404487 0.219120 0.035 Uiso 1 1 calc R . . . .
C41 C 1.03427(19) -0.21350(17) 0.21345(12) 0.0289(4) Uani 1 1 d . . . . .
H41 H 1.047180 -0.277609 0.193119 0.035 Uiso 1 1 calc R . . . .
C42 C 0.21052(19) 1.06031(18) 1.03847(12) 0.0304(4) Uani 1 1 d . . . . .
H42 H 0.173962 1.116094 1.067486 0.037 Uiso 1 1 calc R . . . .
C43 C 0.67001(18) -0.09312(18) 0.44319(14) 0.0316(4) Uani 1 1 d . . . . .
H43 H 0.617930 -0.132120 0.456341 0.038 Uiso 1 1 calc R . . . .
C44 C 1.0711(2) 0.31246(19) 0.42073(13) 0.0336(4) Uani 1 1 d . . . . .
H44 H 1.071700 0.253693 0.472149 0.040 Uiso 1 1 calc R . . . .
C45 C 0.4659(2) 0.9563(2) 0.79903(13) 0.0340(4) Uani 1 1 d . . . . .
H45 H 0.387586 1.022844 0.790086 0.041 Uiso 1 1 calc R . . . .
C46 C 0.1964(2) 0.60728(19) 1.07236(13) 0.0367(5) Uani 1 1 d . . . . .
H46 H 0.211194 0.576135 1.131264 0.044 Uiso 1 1 calc R . . . .
C47 C 0.3378(2) 0.9918(2) 1.04767(13) 0.0339(4) Uani 1 1 d . . . . .
H47 H 0.386864 1.000301 1.083678 0.041 Uiso 1 1 calc R . . . .
C48 C 0.07534(19) 0.6564(2) 0.94586(15) 0.0368(5) Uani 1 1 d . . . . .
H48 H 0.007052 0.660388 0.919531 0.044 Uiso 1 1 calc R . . . .
C49 C 0.60577(19) 0.7397(2) 0.87041(15) 0.0402(5) Uani 1 1 d . . . . .
H49 H 0.621002 0.660589 0.908278 0.048 Uiso 1 1 calc R . . . .
C50 C 1.1067(2) 0.48817(19) 0.34089(14) 0.0364(5) Uani 1 1 d . . . . .
H50 H 1.134317 0.546906 0.339902 0.044 Uiso 1 1 calc R . . . .
C51 C 1.1092(2) 0.4022(2) 0.41864(14) 0.0381(5) Uani 1 1 d . . . . .
H51 H 1.136037 0.404663 0.468570 0.046 Uiso 1 1 calc R . . . .
C52 C 0.0957(2) 0.61169(19) 1.03396(15) 0.0394(5) Uani 1 1 d . . . . .
H52 H 0.041813 0.584996 1.066667 0.047 Uiso 1 1 calc R . . . .
C53 C 0.5619(2) 0.9759(3) 0.75721(16) 0.0476(6) Uani 1 1 d . . . . .
H53 H 0.547253 1.054595 0.719026 0.057 Uiso 1 1 calc R . . . .
C54 C 0.6798(2) 0.8770(3) 0.77282(18) 0.0564(8) Uani 1 1 d . . . . .
H54 H 0.744113 0.889432 0.744750 0.068 Uiso 1 1 calc R . . . .
C55 C 0.7013(2) 0.7606(3) 0.82987(18) 0.0528(7) Uani 1 1 d . . . . .
H55 H 0.780826 0.695471 0.841263 0.063 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24113(6) 1.35951(6) 0.91049(4) 0.05355(18) Uani 1 1 d . . . . .
Cl2 Cl 0.30031(8) 1.30655(6) 0.75314(4) 0.0602(2) Uani 1 1 d . . . . .
C56 C 0.2394(3) 1.2709(2) 0.85039(15) 0.0500(6) Uani 1 1 d . . . . .
H56A H 0.154840 1.285500 0.839593 0.060 Uiso 1 1 calc R . . . .
H56B H 0.286904 1.182773 0.882901 0.060 Uiso 1 1 calc R . . . .


_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
N1 C1 1.398(2) . ?
N1 C3 1.385(2) . ?
N1 C8 1.438(2) . ?
N2 C2 1.379(2) . ?
N2 C3 1.316(2) . ?
N3 C4 1.145(2) . ?
N4 C40 1.336(3) . ?
N4 C50 1.346(3) . ?
C1 C2 1.383(2) . ?
C1 C10 1.437(2) . ?
C2 C21 1.438(2) . ?
C3 C14 1.473(2) . ?
C4 C7 1.444(2) . ?
C5 H5 0.9300 . ?
C5 C8 1.381(2) . ?
C5 C11 1.385(2) . ?
C6 C7 1.486(2) . ?
C6 C11 1.403(2) . ?
C6 C23 1.398(2) . ?
C7 C15 1.357(3) . ?
C8 C19 1.390(2) . ?
C9 C10 1.431(2) . ?
C9 C13 1.473(2) . ?
C9 C33 1.410(3) . ?
C10 C27 1.413(2) . ?
C11 H11 0.9300 . ?
C12 C29 1.394(3) . ?
C12 C32 1.495(2) . ?
C12 C39 1.401(3) . ?
C13 C21 1.415(2) . ?
C13 C30 1.412(2) . ?
C14 C40 1.392(3) . ?
C14 C44 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C20 1.462(2) . ?
C16 C17 1.497(2) . ?
C16 C24 1.494(3) . ?
C16 C32 1.358(3) . ?
C17 C22 1.399(3) . ?
C17 C28 1.408(3) . ?
C18 H18 0.9300 . ?
C18 C21 1.409(2) . ?
C18 C37 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C23 1.383(2) . ?
C20 C26 1.407(3) . ?
C20 C31 1.403(3) . ?
C22 H22 0.9300 . ?
C22 C31 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C35 1.402(3) . ?
C24 C38 1.393(3) . ?
C25 H25 0.9300 . ?
C25 C29 1.390(3) . ?
C25 C42 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C28 1.378(3) . ?
C27 H27 0.9300 . ?
C27 C36 1.375(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C41 1.383(3) . ?
C31 H31 0.9300 . ?
C32 C34 1.498(3) . ?
C33 H33 0.9300 . ?
C33 C43 1.379(3) . ?
C34 C45 1.395(3) . ?
C34 C49 1.394(3) . ?
C35 H35 0.9300 . ?
C35 C46 1.381(3) . ?
C36 H36 0.9300 . ?
C36 C43 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C41 1.398(3) . ?
C38 H38 0.9300 . ?
C38 C48 1.395(3) . ?
C39 H39 0.9300 . ?
C39 C47 1.390(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C47 1.384(3) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C51 1.384(3) . ?
C45 H45 0.9300 . ?
C45 C53 1.391(3) . ?
C46 H46 0.9300 . ?
C46 C52 1.377(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C48 C52 1.390(3) . ?
C49 H49 0.9300 . ?
C49 C55 1.385(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.391(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9300 . ?
Cl1 C56 1.745(2) . ?
Cl2 C56 1.754(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?

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
C1 N1 C8 129.83(14) . . ?
C3 N1 C1 106.24(14) . . ?
C3 N1 C8 122.56(14) . . ?
C3 N2 C2 104.77(14) . . ?
C40 N4 C50 116.84(17) . . ?
N1 C1 C10 132.14(15) . . ?
C2 C1 N1 104.63(14) . . ?
C2 C1 C10 123.22(15) . . ?
N2 C2 C1 111.75(15) . . ?
N2 C2 C21 126.69(15) . . ?
C1 C2 C21 121.55(16) . . ?
N1 C3 C14 122.59(15) . . ?
N2 C3 N1 112.60(15) . . ?
N2 C3 C14 124.80(15) . . ?
N3 C4 C7 174.72(18) . . ?
C8 C5 H5 120.2 . . ?
C8 C5 C11 119.55(16) . . ?
C11 C5 H5 120.2 . . ?
C11 C6 C7 120.04(15) . . ?
C23 C6 C7 121.85(15) . . ?
C23 C6 C11 118.10(15) . . ?
C4 C7 C6 114.14(15) . . ?
C15 C7 C4 121.43(15) . . ?
C15 C7 C6 124.33(16) . . ?
C5 C8 N1 118.70(15) . . ?
C5 C8 C19 120.47(15) . . ?
C19 C8 N1 120.67(15) . . ?
C10 C9 C13 120.87(15) . . ?
C33 C9 C10 117.69(16) . . ?
C33 C9 C13 121.44(16) . . ?
C9 C10 C1 116.10(15) . . ?
C27 C10 C1 124.54(16) . . ?
C27 C10 C9 119.35(16) . . ?
C5 C11 C6 121.14(15) . . ?
C5 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
C29 C12 C32 121.90(16) . . ?
C29 C12 C39 118.04(16) . . ?
C39 C12 C32 119.84(16) . . ?
C21 C13 C9 120.29(15) . . ?
C30 C13 C9 122.47(16) . . ?
C30 C13 C21 117.21(16) . . ?
C40 C14 C3 119.84(17) . . ?
C40 C14 C44 117.84(17) . . ?
C44 C14 C3 122.32(16) . . ?
C7 C15 H15 114.9 . . ?
C7 C15 C20 130.20(17) . . ?
C20 C15 H15 114.9 . . ?
C24 C16 C17 115.94(15) . . ?
C32 C16 C17 121.36(17) . . ?
C32 C16 C24 122.63(16) . . ?
C22 C17 C16 120.95(16) . . ?
C22 C17 C28 117.42(16) . . ?
C28 C17 C16 121.59(16) . . ?
C21 C18 H18 119.8 . . ?
C37 C18 H18 119.8 . . ?
C37 C18 C21 120.35(17) . . ?
C8 C19 H19 120.1 . . ?
C23 C19 C8 119.85(16) . . ?
C23 C19 H19 120.1 . . ?
C26 C20 C15 124.19(16) . . ?
C31 C20 C15 118.35(16) . . ?
C31 C20 C26 117.46(16) . . ?
C13 C21 C2 117.75(15) . . ?
C18 C21 C2 121.40(16) . . ?
C18 C21 C13 120.82(16) . . ?
C17 C22 H22 119.5 . . ?
C31 C22 C17 120.99(17) . . ?
C31 C22 H22 119.5 . . ?
C6 C23 H23 119.6 . . ?
C19 C23 C6 120.86(16) . . ?
C19 C23 H23 119.6 . . ?
C35 C24 C16 120.46(17) . . ?
C38 C24 C16 121.33(16) . . ?
C38 C24 C35 118.14(18) . . ?
C29 C25 H25 119.8 . . ?
C42 C25 H25 119.8 . . ?
C42 C25 C29 120.43(18) . . ?
C20 C26 H26 119.5 . . ?
C28 C26 C20 120.93(17) . . ?
C28 C26 H26 119.5 . . ?
C10 C27 H27 119.5 . . ?
C36 C27 C10 120.98(17) . . ?
C36 C27 H27 119.5 . . ?
C17 C28 H28 119.2 . . ?
C26 C28 C17 121.59(17) . . ?
C26 C28 H28 119.2 . . ?
C12 C29 H29 119.7 . . ?
C25 C29 C12 120.68(17) . . ?
C25 C29 H29 119.7 . . ?
C13 C30 H30 119.3 . . ?
C41 C30 C13 121.41(17) . . ?
C41 C30 H30 119.3 . . ?
C20 C31 H31 119.3 . . ?
C22 C31 C20 121.45(17) . . ?
C22 C31 H31 119.3 . . ?
C12 C32 C34 113.45(15) . . ?
C16 C32 C12 124.67(17) . . ?
C16 C32 C34 121.88(16) . . ?
C9 C33 H33 119.2 . . ?
C43 C33 C9 121.62(17) . . ?
C43 C33 H33 119.2 . . ?
C45 C34 C32 119.92(18) . . ?
C49 C34 C32 120.67(19) . . ?
C49 C34 C45 119.41(19) . . ?
C24 C35 H35 119.5 . . ?
C46 C35 C24 121.02(19) . . ?
C46 C35 H35 119.5 . . ?
C27 C36 H36 120.0 . . ?
C27 C36 C43 119.92(18) . . ?
C43 C36 H36 120.0 . . ?
C18 C37 H37 120.2 . . ?
C18 C37 C41 119.67(17) . . ?
C41 C37 H37 120.2 . . ?
C24 C38 H38 119.8 . . ?
C24 C38 C48 120.47(19) . . ?
C48 C38 H38 119.8 . . ?
C12 C39 H39 119.4 . . ?
C47 C39 C12 121.21(18) . . ?
C47 C39 H39 119.4 . . ?
N4 C40 C14 124.09(18) . . ?
N4 C40 H40 118.0 . . ?
C14 C40 H40 118.0 . . ?
C30 C41 C37 120.55(17) . . ?
C30 C41 H41 119.7 . . ?
C37 C41 H41 119.7 . . ?
C25 C42 H42 120.1 . . ?
C47 C42 C25 119.81(17) . . ?
C47 C42 H42 120.1 . . ?
C33 C43 C36 120.36(17) . . ?
C33 C43 H43 119.8 . . ?
C36 C43 H43 119.8 . . ?
C14 C44 H44 120.5 . . ?
C51 C44 C14 118.94(19) . . ?
C51 C44 H44 120.5 . . ?
C34 C45 H45 119.9 . . ?
C53 C45 C34 120.3(2) . . ?
C53 C45 H45 119.9 . . ?
C35 C46 H46 119.7 . . ?
C52 C46 C35 120.58(19) . . ?
C52 C46 H46 119.7 . . ?
C39 C47 H47 120.1 . . ?
C42 C47 C39 119.80(18) . . ?
C42 C47 H47 120.1 . . ?
C38 C48 H48 119.8 . . ?
C52 C48 C38 120.3(2) . . ?
C52 C48 H48 119.8 . . ?
C34 C49 H49 120.1 . . ?
C55 C49 C34 119.9(2) . . ?
C55 C49 H49 120.1 . . ?
N4 C50 H50 118.3 . . ?
N4 C50 C51 123.48(18) . . ?
C51 C50 H50 118.3 . . ?
C44 C51 H51 120.6 . . ?
C50 C51 C44 118.8(2) . . ?
C50 C51 H51 120.6 . . ?
C46 C52 C48 119.4(2) . . ?
C46 C52 H52 120.3 . . ?
C48 C52 H52 120.3 . . ?
C45 C53 H53 120.2 . . ?
C54 C53 C45 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C49 C55 H55 119.7 . . ?
C54 C55 C49 120.7(2) . . ?
C54 C55 H55 119.7 . . ?
Cl1 C56 Cl2 112.92(13) . . ?
Cl1 C56 H56A 109.0 . . ?
Cl1 C56 H56B 109.0 . . ?
Cl2 C56 H56A 109.0 . . ?
Cl2 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -0.70(19) . . . . ?
N1 C1 C2 C21 178.24(15) . . . . ?
N1 C1 C10 C9 177.86(17) . . . . ?
N1 C1 C10 C27 -0.5(3) . . . . ?
N1 C3 C14 C40 -129.69(19) . . . . ?
N1 C3 C14 C44 51.1(3) . . . . ?
N1 C8 C19 C23 175.91(15) . . . . ?
N2 C2 C21 C13 -178.62(16) . . . . ?
N2 C2 C21 C18 3.4(3) . . . . ?
N2 C3 C14 C40 51.5(3) . . . . ?
N2 C3 C14 C44 -127.7(2) . . . . ?
N4 C50 C51 C44 1.5(4) . . . . ?
C1 N1 C3 N2 -0.73(19) . . . . ?
C1 N1 C3 C14 -179.63(15) . . . . ?
C1 N1 C8 C5 -100.9(2) . . . . ?
C1 N1 C8 C19 83.7(2) . . . . ?
C1 C2 C21 C13 2.6(2) . . . . ?
C1 C2 C21 C18 -175.36(16) . . . . ?
C1 C10 C27 C36 176.71(17) . . . . ?
C2 N2 C3 N1 0.29(19) . . . . ?
C2 N2 C3 C14 179.16(16) . . . . ?
C2 C1 C10 C9 -1.5(2) . . . . ?
C2 C1 C10 C27 -179.86(17) . . . . ?
C3 N1 C1 C2 0.83(17) . . . . ?
C3 N1 C1 C10 -178.60(17) . . . . ?
C3 N1 C8 C5 63.8(2) . . . . ?
C3 N1 C8 C19 -111.60(19) . . . . ?
C3 N2 C2 C1 0.27(19) . . . . ?
C3 N2 C2 C21 -178.60(16) . . . . ?
C3 C14 C40 N4 -177.84(18) . . . . ?
C3 C14 C44 C51 177.74(19) . . . . ?
C4 C7 C15 C20 -5.4(3) . . . . ?
C5 C8 C19 C23 0.6(3) . . . . ?
C6 C7 C15 C20 178.52(17) . . . . ?
C7 C6 C11 C5 -177.73(15) . . . . ?
C7 C6 C23 C19 178.35(16) . . . . ?
C7 C15 C20 C26 -17.6(3) . . . . ?
C7 C15 C20 C31 162.76(19) . . . . ?
C8 N1 C1 C2 167.47(16) . . . . ?
C8 N1 C1 C10 -12.0(3) . . . . ?
C8 N1 C3 N2 -168.58(15) . . . . ?
C8 N1 C3 C14 12.5(2) . . . . ?
C8 C5 C11 C6 -1.2(3) . . . . ?
C8 C19 C23 C6 0.0(3) . . . . ?
C9 C10 C27 C36 -1.6(3) . . . . ?
C9 C13 C21 C2 0.7(2) . . . . ?
C9 C13 C21 C18 178.68(16) . . . . ?
C9 C13 C30 C41 -178.43(17) . . . . ?
C9 C33 C43 C36 -1.1(3) . . . . ?
C10 C1 C2 N2 178.79(15) . . . . ?
C10 C1 C2 C21 -2.3(3) . . . . ?
C10 C9 C13 C21 -4.5(2) . . . . ?
C10 C9 C13 C30 173.53(16) . . . . ?
C10 C9 C33 C43 -1.6(3) . . . . ?
C10 C27 C36 C43 -1.1(3) . . . . ?
C11 C5 C8 N1 -175.39(15) . . . . ?
C11 C5 C8 C19 0.0(3) . . . . ?
C11 C6 C7 C4 -11.5(2) . . . . ?
C11 C6 C7 C15 164.80(17) . . . . ?
C11 C6 C23 C19 -1.1(3) . . . . ?
C12 C32 C34 C45 -59.7(2) . . . . ?
C12 C32 C34 C49 120.48(19) . . . . ?
C12 C39 C47 C42 -0.7(3) . . . . ?
C13 C9 C10 C1 4.8(2) . . . . ?
C13 C9 C10 C27 -176.78(16) . . . . ?
C13 C9 C33 C43 178.07(17) . . . . ?
C13 C30 C41 C37 -0.2(3) . . . . ?
C14 C44 C51 C50 0.2(3) . . . . ?
C15 C20 C26 C28 -177.37(17) . . . . ?
C15 C20 C31 C22 178.04(17) . . . . ?
C16 C17 C22 C31 -173.21(17) . . . . ?
C16 C17 C28 C26 173.83(17) . . . . ?
C16 C24 C35 C46 -177.03(17) . . . . ?
C16 C24 C38 C48 178.68(17) . . . . ?
C16 C32 C34 C45 120.1(2) . . . . ?
C16 C32 C34 C49 -59.8(3) . . . . ?
C17 C16 C24 C35 124.04(18) . . . . ?
C17 C16 C24 C38 -53.0(2) . . . . ?
C17 C16 C32 C12 172.32(16) . . . . ?
C17 C16 C32 C34 -7.4(3) . . . . ?
C17 C22 C31 C20 -1.8(3) . . . . ?
C18 C37 C41 C30 0.6(3) . . . . ?
C20 C26 C28 C17 0.5(3) . . . . ?
C21 C13 C30 C41 -0.4(3) . . . . ?
C21 C18 C37 C41 -0.4(3) . . . . ?
C22 C17 C28 C26 -3.9(3) . . . . ?
C23 C6 C7 C4 169.01(16) . . . . ?
C23 C6 C7 C15 -14.7(3) . . . . ?
C23 C6 C11 C5 1.8(3) . . . . ?
C24 C16 C17 C22 -40.2(2) . . . . ?
C24 C16 C17 C28 142.10(17) . . . . ?
C24 C16 C32 C12 -10.8(3) . . . . ?
C24 C16 C32 C34 169.47(17) . . . . ?
C24 C35 C46 C52 -1.4(3) . . . . ?
C24 C38 C48 C52 -2.0(3) . . . . ?
C25 C42 C47 C39 1.2(3) . . . . ?
C26 C20 C31 C22 -1.7(3) . . . . ?
C27 C36 C43 C33 2.4(3) . . . . ?
C28 C17 C22 C31 4.6(3) . . . . ?
C29 C12 C32 C16 -48.3(3) . . . . ?
C29 C12 C32 C34 131.39(18) . . . . ?
C29 C12 C39 C47 -0.5(3) . . . . ?
C29 C25 C42 C47 -0.4(3) . . . . ?
C30 C13 C21 C2 -177.41(15) . . . . ?
C30 C13 C21 C18 0.6(2) . . . . ?
C31 C20 C26 C28 2.3(3) . . . . ?
C32 C12 C29 C25 -173.34(17) . . . . ?
C32 C12 C39 C47 174.21(18) . . . . ?
C32 C16 C17 C22 136.81(19) . . . . ?
C32 C16 C17 C28 -40.9(3) . . . . ?
C32 C16 C24 C35 -53.0(2) . . . . ?
C32 C16 C24 C38 130.01(19) . . . . ?
C32 C34 C45 C53 -176.82(18) . . . . ?
C32 C34 C49 C55 178.21(18) . . . . ?
C33 C9 C10 C1 -175.58(15) . . . . ?
C33 C9 C10 C27 2.9(2) . . . . ?
C33 C9 C13 C21 175.85(16) . . . . ?
C33 C9 C13 C30 -6.1(3) . . . . ?
C34 C45 C53 C54 -2.0(3) . . . . ?
C34 C49 C55 C54 -0.8(3) . . . . ?
C35 C24 C38 C48 1.6(3) . . . . ?
C35 C46 C52 C48 1.1(3) . . . . ?
C37 C18 C21 C2 177.70(17) . . . . ?
C37 C18 C21 C13 -0.2(3) . . . . ?
C38 C24 C35 C46 0.1(3) . . . . ?
C38 C48 C52 C46 0.6(3) . . . . ?
C39 C12 C29 C25 1.3(3) . . . . ?
C39 C12 C32 C16 137.2(2) . . . . ?
C39 C12 C32 C34 -43.1(2) . . . . ?
C40 N4 C50 C51 -1.6(3) . . . . ?
C40 C14 C44 C51 -1.5(3) . . . . ?
C42 C25 C29 C12 -0.8(3) . . . . ?
C44 C14 C40 N4 1.4(3) . . . . ?
C45 C34 C49 C55 -1.6(3) . . . . ?
C45 C53 C54 C55 -0.4(3) . . . . ?
C49 C34 C45 C53 3.0(3) . . . . ?
C50 N4 C40 C14 0.1(3) . . . . ?
C53 C54 C55 C49 1.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
