#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:39:06 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126414
loop_
_publ_author_name
'Li, Kuofei'
'Zhu, Yunhui'
'Yao, Bing'
'Chen, Yuannan'
'Deng, Hao'
'Zhang, Qisheng'
'Zhan, Hongmei'
'Xie, Zhiyuan'
'Cheng, Yanxiang'
_publ_section_title
;
 Rotation-restricted thermally activated delayed fluorescence compounds
 for efficient solution-processed OLEDs with EQEs of up to 24.3% and small
 roll-off.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5957
_journal_page_last               5960
_journal_paper_doi               10.1039/d0cc01738h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C77 H64 N6'
_chemical_formula_sum            'C77 H64 N6'
_chemical_formula_weight         1073.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.369(3)
_cell_length_b                   16.572(2)
_cell_length_c                   20.320(3)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      17.3331
_cell_measurement_theta_min      2.2497
_cell_volume                     6096.7(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_av_unetI/netI     0.2155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31646
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.383
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         10773
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.0627
_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)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3189
_reflns_number_total             10773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01738h2.cif
_cod_data_source_block           D054
_cod_depositor_comments
'Adding full bibliography for 7126413--7126415.cif.'
_cod_original_cell_volume        6097.0(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126414
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 1.00085(17) 0.32381(18) 0.18880(17) 0.0488(9) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.6498(2) 0.27671(19) 0.0745(12) Uani 1 1 d . . . . .
N3 N 0.8789(2) 0.3784(2) -0.13916(19) 0.0747(12) Uani 1 1 d . . . . .
N4 N 0.75893(18) 0.5939(2) 0.07744(16) 0.0580(10) Uani 1 1 d . . . . .
N5 N 0.6845(2) 0.48127(18) 0.09406(17) 0.0574(10) Uani 1 1 d . . . . .
N6 N 0.6299(2) 0.6110(2) 0.07356(18) 0.0641(11) Uani 1 1 d . . . . .
C1 C 1.0732(2) 0.2594(2) 0.2747(2) 0.0514(12) Uani 1 1 d . . . . .
C2 C 1.1095(2) 0.2496(2) 0.3399(2) 0.0607(13) Uani 1 1 d . . . . .
H2 H 1.1409 0.2042 0.3508 0.073 Uiso 1 1 calc R U . . .
C3 C 1.1010(2) 0.3043(3) 0.3894(2) 0.0604(13) Uani 1 1 d . . . . .
C4 C 1.0524(2) 0.3694(2) 0.3700(2) 0.0613(13) Uani 1 1 d . . . . .
H4 H 1.0454 0.4076 0.4032 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0143(2) 0.3814(2) 0.3060(2) 0.0523(12) Uani 1 1 d . . . . .
C6 C 1.0271(2) 0.3265(2) 0.2577(2) 0.0505(11) Uani 1 1 d . . . . .
C7 C 1.0277(2) 0.2521(2) 0.1626(2) 0.0493(11) Uani 1 1 d . . . . .
C8 C 1.0177(2) 0.2206(2) 0.0982(2) 0.0520(12) Uani 1 1 d . . . . .
C9 C 1.0463(2) 0.1429(2) 0.0921(2) 0.0611(13) Uani 1 1 d . . . . .
H9 H 1.0384 0.1184 0.0493 0.073 Uiso 1 1 calc R U . . .
C10 C 1.0858(2) 0.0994(3) 0.1458(2) 0.0587(13) Uani 1 1 d . . . . .
C11 C 1.0998(2) 0.1351(2) 0.2068(2) 0.0578(12) Uani 1 1 d . . . . .
H11 H 1.1285 0.1079 0.2434 0.069 Uiso 1 1 calc R U . . .
C12 C 1.0717(2) 0.2125(2) 0.2157(2) 0.0508(12) Uani 1 1 d . . . . .
C13 C 0.9618(2) 0.4507(3) 0.2966(2) 0.0545(12) Uani 1 1 d . . . . .
C14 C 0.9876(2) 0.5303(3) 0.3060(2) 0.0626(13) Uani 1 1 d . . . . .
H14 H 1.0393 0.5397 0.3164 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9398(2) 0.5955(2) 0.3004(2) 0.0646(13) Uani 1 1 d . . . . .
H15 H 0.9588 0.6486 0.3080 0.078 Uiso 1 1 calc R U . . .
C16 C 0.8645(3) 0.5832(3) 0.2838(2) 0.0590(13) Uani 1 1 d . . . . .
C17 C 0.8380(2) 0.5050(3) 0.2755(2) 0.0624(13) Uani 1 1 d . . . . .
H17 H 0.7863 0.4957 0.2648 0.075 Uiso 1 1 calc R U . . .
C18 C 0.8862(3) 0.4404(2) 0.2827(2) 0.0581(13) Uani 1 1 d . . . . .
H18 H 0.8667 0.3872 0.2778 0.070 Uiso 1 1 calc R U . . .
C19 C 0.8372(2) 0.7242(3) 0.2514(3) 0.0667(14) Uani 1 1 d . . . . .
C20 C 0.8697(3) 0.7271(3) 0.1961(3) 0.0775(15) Uani 1 1 d . . . . .
H20 H 0.8785 0.6784 0.1741 0.093 Uiso 1 1 calc R U . . .
C21 C 0.8902(3) 0.8003(4) 0.1714(3) 0.106(2) Uani 1 1 d . . . . .
H21 H 0.9136 0.8014 0.1332 0.128 Uiso 1 1 calc R U . . .
C22 C 0.8768(3) 0.8703(4) 0.2019(4) 0.118(3) Uani 1 1 d . . . . .
H22 H 0.8896 0.9206 0.1844 0.142 Uiso 1 1 calc R U . . .
C23 C 0.8449(4) 0.8679(4) 0.2579(4) 0.123(3) Uani 1 1 d . . . . .
H23 H 0.8364 0.9167 0.2798 0.148 Uiso 1 1 calc R U . . .
C24 C 0.8248(3) 0.7949(4) 0.2831(3) 0.0983(19) Uani 1 1 d . . . . .
H24 H 0.8027 0.7938 0.3221 0.118 Uiso 1 1 calc R U . . .
C25 C 0.7417(3) 0.6404(3) 0.2861(3) 0.0651(14) Uani 1 1 d . . . . .
C26 C 0.7261(3) 0.6000(3) 0.3413(3) 0.0793(16) Uani 1 1 d . . . . .
H26 H 0.7652 0.5811 0.3743 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6540(4) 0.5868(3) 0.3488(3) 0.0935(19) Uani 1 1 d . . . . .
H27 H 0.6435 0.5589 0.3869 0.112 Uiso 1 1 calc R U . . .
C28 C 0.5979(4) 0.6135(3) 0.3022(4) 0.109(3) Uani 1 1 d . . . . .
H28 H 0.5483 0.6025 0.3069 0.131 Uiso 1 1 calc R U . . .
C29 C 0.6121(4) 0.6561(3) 0.2484(3) 0.101(2) Uani 1 1 d . . . . .
H29 H 0.5724 0.6764 0.2167 0.121 Uiso 1 1 calc R U . . .
C30 C 0.6846(3) 0.6698(3) 0.2399(3) 0.0837(16) Uani 1 1 d . . . . .
H30 H 0.6945 0.6994 0.2023 0.100 Uiso 1 1 calc R U . . .
C31 C 0.9386(2) 0.3696(2) 0.15494(19) 0.0455(11) Uani 1 1 d . . . . .
C32 C 0.9475(2) 0.4518(2) 0.14289(19) 0.0510(12) Uani 1 1 d . . . . .
H32 H 0.9952 0.4757 0.1510 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8858(2) 0.4980(2) 0.11887(19) 0.0500(11) Uani 1 1 d . . . . .
H33 H 0.8917 0.5538 0.1103 0.060 Uiso 1 1 calc R U . . .
C34 C 0.8160(2) 0.4645(2) 0.1072(2) 0.0486(11) Uani 1 1 d . . . . .
C35 C 0.8094(2) 0.3813(2) 0.11488(18) 0.0518(12) Uani 1 1 d . . . . .
H35 H 0.7623 0.3565 0.1036 0.062 Uiso 1 1 calc R U . . .
C36 C 0.8702(2) 0.3346(2) 0.1386(2) 0.0531(12) Uani 1 1 d . . . . .
H36 H 0.8648 0.2780 0.1436 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7497(3) 0.5156(3) 0.0915(2) 0.0525(12) Uani 1 1 d . . . . .
C38 C 0.6969(3) 0.6378(3) 0.0681(2) 0.0605(13) Uani 1 1 d . . . . .
C39 C 0.6265(2) 0.5317(3) 0.0856(2) 0.0561(12) Uani 1 1 d . . . . .
C40 C 0.7656(3) 0.7516(3) 0.0277(3) 0.0905(17) Uani 1 1 d . . . . .
H40 H 0.8051 0.7155 0.0251 0.109 Uiso 1 1 calc R U . . .
C41 C 0.7713(3) 0.8312(3) 0.0093(3) 0.126(2) Uani 1 1 d . . . . .
H41 H 0.8138 0.8497 -0.0071 0.151 Uiso 1 1 calc R U . . .
C42 C 0.7144(4) 0.8831(4) 0.0152(4) 0.156(3) Uani 1 1 d . . . . .
H42 H 0.7178 0.9380 0.0028 0.187 Uiso 1 1 calc R U . . .
C43 C 0.6537(4) 0.8575(4) 0.0383(4) 0.165(3) Uani 1 1 d . . . . .
H43 H 0.6156 0.8947 0.0429 0.198 Uiso 1 1 calc R U . . .
C44 C 0.6467(3) 0.7757(3) 0.0555(3) 0.125(2) Uani 1 1 d . . . . .
H44 H 0.6036 0.7567 0.0707 0.150 Uiso 1 1 calc R U . . .
C45 C 0.7040(3) 0.7240(3) 0.0496(2) 0.0707(14) Uani 1 1 d . . . . .
C46 C 0.5535(3) 0.4979(3) 0.0905(2) 0.0598(13) Uani 1 1 d . . . . .
C47 C 0.4945(3) 0.5475(3) 0.0974(2) 0.0836(16) Uani 1 1 d . . . . .
H47 H 0.5013 0.6043 0.0990 0.100 Uiso 1 1 calc R U . . .
C48 C 0.4264(3) 0.5161(3) 0.1020(3) 0.104(2) Uani 1 1 d . . . . .
H48 H 0.3869 0.5509 0.1078 0.125 Uiso 1 1 calc R U . . .
C49 C 0.4158(3) 0.4352(4) 0.0982(3) 0.0978(19) Uani 1 1 d . . . . .
H49 H 0.3688 0.4136 0.1020 0.117 Uiso 1 1 calc R U . . .
C50 C 0.4717(3) 0.3842(3) 0.0888(2) 0.0866(16) Uani 1 1 d . . . . .
H50 H 0.4630 0.3278 0.0839 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5415(3) 0.4157(3) 0.0866(2) 0.0758(15) Uani 1 1 d . . . . .
H51 H 0.5812 0.3804 0.0824 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9808(2) 0.2628(3) 0.0379(2) 0.0529(12) Uani 1 1 d . . . . .
C53 C 1.0021(2) 0.3408(2) 0.0220(2) 0.0594(13) Uani 1 1 d . . . . .
H53 H 1.0397 0.3684 0.0513 0.071 Uiso 1 1 calc R U . . .
C54 C 0.9686(3) 0.3772(3) -0.0360(2) 0.0654(14) Uani 1 1 d . . . . .
H54 H 0.9842 0.4297 -0.0463 0.078 Uiso 1 1 calc R U . . .
C55 C 0.9134(3) 0.3403(3) -0.0796(2) 0.0610(13) Uani 1 1 d . . . . .
C56 C 0.8918(2) 0.2631(3) -0.0644(2) 0.0664(13) Uani 1 1 d . . . . .
H56 H 0.8541 0.2357 -0.0937 0.080 Uiso 1 1 calc R U . . .
C57 C 0.9260(3) 0.2266(2) -0.0061(2) 0.0662(14) Uani 1 1 d . . . . .
H57 H 0.9106 0.1738 0.0038 0.079 Uiso 1 1 calc R U . . .
C58 C 0.8523(2) 0.4591(3) -0.1368(3) 0.0618(13) Uani 1 1 d . . . . .
C59 C 0.8282(3) 0.4860(3) -0.0796(2) 0.0806(16) Uani 1 1 d . . . . .
H59 H 0.8278 0.4506 -0.0429 0.097 Uiso 1 1 calc R U . . .
C60 C 0.8049(3) 0.5648(3) -0.0764(3) 0.0920(18) Uani 1 1 d . . . . .
H60 H 0.7891 0.5838 -0.0370 0.110 Uiso 1 1 calc R U . . .
C61 C 0.8041(3) 0.6156(3) -0.1294(3) 0.0915(18) Uani 1 1 d . . . . .
H61 H 0.7869 0.6694 -0.1271 0.110 Uiso 1 1 calc R U . . .
C62 C 0.8282(2) 0.5890(3) -0.1860(3) 0.0784(16) Uani 1 1 d . . . . .
H62 H 0.8279 0.6246 -0.2227 0.094 Uiso 1 1 calc R U . . .
C63 C 0.8531(2) 0.5104(3) -0.1898(2) 0.0651(13) Uani 1 1 d . . . . .
H63 H 0.8706 0.4922 -0.2286 0.078 Uiso 1 1 calc R U . . .
C64 C 0.8685(3) 0.3360(3) -0.2003(2) 0.0647(13) Uani 1 1 d . . . . .
C65 C 0.8048(3) 0.3422(3) -0.2446(3) 0.0902(17) Uani 1 1 d . . . . .
H65 H 0.7653 0.3735 -0.2337 0.108 Uiso 1 1 calc R U . . .
C66 C 0.7968(3) 0.3038(3) -0.3049(3) 0.120(2) Uani 1 1 d . . . . .
H66 H 0.7518 0.3091 -0.3354 0.144 Uiso 1 1 calc R U . . .
C67 C 0.8529(4) 0.2573(3) -0.3220(3) 0.108(2) Uani 1 1 d . . . . .
H67 H 0.8481 0.2322 -0.3646 0.130 Uiso 1 1 calc R U . . .
C68 C 0.9157(3) 0.2486(3) -0.2760(3) 0.0884(17) Uani 1 1 d . . . . .
H68 H 0.9538 0.2141 -0.2856 0.106 Uiso 1 1 calc R U . . .
C69 C 0.9247(3) 0.2885(3) -0.2165(2) 0.0729(14) Uani 1 1 d . . . . .
H69 H 0.9698 0.2836 -0.1860 0.087 Uiso 1 1 calc R U . . .
C70 C 1.1068(3) 0.0102(3) 0.1346(3) 0.0757(15) Uani 1 1 d . . . . .
C71 C 1.0380(3) -0.0398(3) 0.1220(4) 0.174(3) Uani 1 1 d . . . . .
H71A H 1.0032 -0.0164 0.0850 0.261 Uiso 1 1 calc R U . . .
H71B H 1.0153 -0.0409 0.1623 0.261 Uiso 1 1 calc R U . . .
H71C H 1.0505 -0.0949 0.1104 0.261 Uiso 1 1 calc R U . . .
C72 C 1.1422(4) 0.0003(3) 0.0761(4) 0.202(4) Uani 1 1 d . U . . .
H72A H 1.1879 0.0318 0.0819 0.304 Uiso 1 1 calc R U . . .
H72B H 1.1088 0.0192 0.0363 0.304 Uiso 1 1 calc R U . . .
H72C H 1.1536 -0.0569 0.0708 0.304 Uiso 1 1 calc R U . . .
C73 C 1.1526(4) -0.0241(3) 0.1931(4) 0.247(5) Uani 1 1 d . U . . .
H73A H 1.1566 -0.0826 0.1872 0.371 Uiso 1 1 calc R U . . .
H73B H 1.1301 -0.0132 0.2326 0.371 Uiso 1 1 calc R U . . .
H73C H 1.2019 0.0002 0.1989 0.371 Uiso 1 1 calc R U . . .
C74 C 1.1415(3) 0.2992(3) 0.4602(3) 0.0750(15) Uani 1 1 d . . . . .
C75 C 1.0914(3) 0.3081(4) 0.5104(2) 0.168(3) Uani 1 1 d . . . . .
H75A H 1.0743 0.3641 0.5107 0.253 Uiso 1 1 calc R U . . .
H75B H 1.1182 0.2939 0.5548 0.253 Uiso 1 1 calc R U . . .
H75C H 1.0488 0.2722 0.4987 0.253 Uiso 1 1 calc R U . . .
C76 C 1.2003(3) 0.3641(3) 0.4705(3) 0.154(3) Uani 1 1 d . . . . .
H76A H 1.2259 0.3655 0.4319 0.231 Uiso 1 1 calc R U . . .
H76B H 1.2359 0.3521 0.5110 0.231 Uiso 1 1 calc R U . . .
H76C H 1.1772 0.4165 0.4754 0.231 Uiso 1 1 calc R U . . .
C77 C 1.1833(3) 0.2197(3) 0.4740(2) 0.158(3) Uani 1 1 d . . . . .
H77A H 1.1481 0.1749 0.4698 0.237 Uiso 1 1 calc R U . . .
H77B H 1.2119 0.2206 0.5193 0.237 Uiso 1 1 calc R U . . .
H77C H 1.2169 0.2127 0.4417 0.237 Uiso 1 1 calc R U . . .
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'
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
C6 N1 C7 108.5(3) . . ?
C6 N1 C31 124.7(3) . . ?
C7 N1 C31 123.8(3) . . ?
C16 N2 C25 120.5(4) . . ?
C16 N2 C19 120.4(4) . . ?
C25 N2 C19 118.5(4) . . ?
C64 N3 C55 120.3(4) . . ?
C64 N3 C58 120.0(4) . . ?
C55 N3 C58 119.6(4) . . ?
C38 N4 C37 114.9(4) . . ?
C37 N5 C39 115.4(4) . . ?
C38 N6 C39 114.6(4) . . ?
C2 C1 C6 120.0(4) . . ?
C2 C1 C12 132.6(4) . . ?
C6 C1 C12 107.4(4) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C74 124.0(4) . . ?
C4 C3 C74 119.7(4) . . ?
C5 C4 C3 124.6(4) . . ?
C5 C4 H4 117.7 . . ?
C3 C4 H4 117.7 . . ?
C4 C5 C6 116.8(4) . . ?
C4 C5 C13 116.5(4) . . ?
C6 C5 C13 126.7(4) . . ?
C5 C6 N1 131.0(4) . . ?
C5 C6 C1 120.8(4) . . ?
N1 C6 C1 108.2(4) . . ?
C8 C7 C12 121.1(4) . . ?
C8 C7 N1 131.8(4) . . ?
C12 C7 N1 107.1(4) . . ?
C7 C8 C9 115.8(4) . . ?
C7 C8 C52 124.9(4) . . ?
C9 C8 C52 119.3(4) . . ?
C10 C9 C8 123.7(4) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C70 122.3(4) . . ?
C9 C10 C70 118.9(4) . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.5(4) . . ?
C7 C12 C1 108.7(4) . . ?
C11 C12 C1 130.5(4) . . ?
C18 C13 C14 116.7(4) . . ?
C18 C13 C5 122.5(4) . . ?
C14 C13 C5 120.6(4) . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 N2 120.1(4) . . ?
C17 C16 N2 121.0(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C13 C18 C17 122.1(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 N2 121.2(5) . . ?
C24 C19 N2 119.6(5) . . ?
C19 C20 C21 120.9(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.4(7) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.8(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.6(6) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C30 C25 C26 119.3(5) . . ?
C30 C25 N2 120.6(5) . . ?
C26 C25 N2 120.0(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 120.2(7) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.5(5) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C36 C31 C32 119.9(4) . . ?
C36 C31 N1 120.7(4) . . ?
C32 C31 N1 119.2(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C34 121.3(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 C37 121.0(4) . . ?
C35 C34 C37 120.6(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N5 C37 N4 124.4(4) . . ?
N5 C37 C34 117.4(4) . . ?
N4 C37 C34 118.2(4) . . ?
N6 C38 N4 125.7(4) . . ?
N6 C38 C45 117.6(4) . . ?
N4 C38 C45 116.7(5) . . ?
N6 C39 N5 124.9(4) . . ?
N6 C39 C46 117.2(4) . . ?
N5 C39 C46 117.9(4) . . ?
C45 C40 C41 121.0(5) . . ?
C45 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.2(6) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 118.2(5) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C40 C45 C44 120.6(5) . . ?
C40 C45 C38 121.1(5) . . ?
C44 C45 C38 118.3(5) . . ?
C51 C46 C47 118.1(5) . . ?
C51 C46 C39 120.7(4) . . ?
C47 C46 C39 121.2(5) . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C51 119.3(5) . . ?
C49 C50 H50 120.4 . . ?
C51 C50 H50 120.4 . . ?
C46 C51 C50 120.5(5) . . ?
C46 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C57 C52 C53 117.2(4) . . ?
C57 C52 C8 121.4(4) . . ?
C53 C52 C8 121.4(4) . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 122.2(4) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 118.3(4) . . ?
C54 C55 N3 121.9(5) . . ?
C56 C55 N3 119.8(5) . . ?
C57 C56 C55 119.2(4) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C52 C57 C56 123.0(4) . . ?
C52 C57 H57 118.5 . . ?
C56 C57 H57 118.5 . . ?
C63 C58 C59 120.4(4) . . ?
C63 C58 N3 120.3(5) . . ?
C59 C58 N3 119.3(5) . . ?
C60 C59 C58 119.3(5) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C61 C60 C59 120.6(5) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C63 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 119.4(5) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C65 C64 C69 118.8(5) . . ?
C65 C64 N3 121.3(5) . . ?
C69 C64 N3 119.8(5) . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C67 121.0(6) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 117.9(6) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C67 C68 C69 121.2(5) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 120.2(5) . . ?
C68 C69 H69 119.9 . . ?
C64 C69 H69 119.9 . . ?
C72 C70 C73 110.3(5) . . ?
C72 C70 C71 106.1(5) . . ?
C73 C70 C71 106.1(5) . . ?
C72 C70 C10 112.6(4) . . ?
C73 C70 C10 112.1(4) . . ?
C71 C70 C10 109.2(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C3 112.7(4) . . ?
C75 C74 C76 110.1(5) . . ?
C3 C74 C76 108.6(4) . . ?
C75 C74 C77 108.0(4) . . ?
C3 C74 C77 112.1(4) . . ?
C76 C74 C77 105.2(5) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
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 C6 1.402(4) . ?
N1 C7 1.424(4) . ?
N1 C31 1.446(4) . ?
N2 C16 1.413(4) . ?
N2 C25 1.413(5) . ?
N2 C19 1.418(5) . ?
N3 C64 1.413(5) . ?
N3 C55 1.416(5) . ?
N3 C58 1.428(5) . ?
N4 C38 1.338(5) . ?
N4 C37 1.346(4) . ?
N5 C37 1.335(4) . ?
N5 C39 1.343(4) . ?
N6 C38 1.331(5) . ?
N6 C39 1.340(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.406(5) . ?
C1 C12 1.427(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.414(5) . ?
C3 C74 1.506(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(5) . ?
C5 C13 1.491(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.398(5) . ?
C8 C9 1.403(4) . ?
C8 C52 1.474(5) . ?
C9 C10 1.403(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(5) . ?
C10 C70 1.554(5) . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C13 C18 1.380(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.359(5) . ?
C19 C24 1.373(5) . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.374(6) . ?
C25 C26 1.378(5) . ?
C26 C27 1.376(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.349(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.361(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.373(5) . ?
C31 C32 1.398(4) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C37 1.472(5) . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C45 1.489(5) . ?
C39 C46 1.472(5) . ?
C40 C45 1.361(5) . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.348(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(5) . ?
C44 H44 0.9500 . ?
C46 C51 1.380(5) . ?
C46 C47 1.385(5) . ?
C47 C48 1.372(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.355(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.368(5) . ?
C52 C53 1.405(4) . ?
C53 C54 1.372(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(5) . ?
C56 C57 1.381(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.374(5) . ?
C58 C59 1.385(5) . ?
C59 C60 1.378(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.365(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.373(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.354(5) . ?
C64 C69 1.380(5) . ?
C65 C66 1.365(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.378(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.363(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.365(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C72 1.456(6) . ?
C70 C73 1.452(6) . ?
C70 C71 1.497(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.492(6) . ?
C74 C76 1.513(5) . ?
C74 C77 1.527(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
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
C6 C1 C2 C3 0.5(6) . . . . ?
C12 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C74 -177.0(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C74 C3 C4 C5 177.8(4) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C3 C4 C5 C13 176.0(4) . . . . ?
C4 C5 C6 N1 -176.3(4) . . . . ?
C13 C5 C6 N1 5.8(7) . . . . ?
C4 C5 C6 C1 3.8(6) . . . . ?
C13 C5 C6 C1 -174.1(4) . . . . ?
C7 N1 C6 C5 -176.9(4) . . . . ?
C31 N1 C6 C5 -16.0(7) . . . . ?
C7 N1 C6 C1 2.9(4) . . . . ?
C31 N1 C6 C1 163.9(3) . . . . ?
C2 C1 C6 C5 -3.2(6) . . . . ?
C12 C1 C6 C5 176.6(4) . . . . ?
C2 C1 C6 N1 177.0(3) . . . . ?
C12 C1 C6 N1 -3.3(4) . . . . ?
C6 N1 C7 C8 179.5(4) . . . . ?
C31 N1 C7 C8 18.3(6) . . . . ?
C6 N1 C7 C12 -1.4(4) . . . . ?
C31 N1 C7 C12 -162.5(3) . . . . ?
C12 C7 C8 C9 7.9(6) . . . . ?
N1 C7 C8 C9 -173.1(4) . . . . ?
C12 C7 C8 C52 -171.6(4) . . . . ?
N1 C7 C8 C52 7.5(7) . . . . ?
C7 C8 C9 C10 -3.0(6) . . . . ?
C52 C8 C9 C10 176.5(4) . . . . ?
C8 C9 C10 C11 -2.5(7) . . . . ?
C8 C9 C10 C70 173.0(4) . . . . ?
C9 C10 C11 C12 3.1(6) . . . . ?
C70 C10 C11 C12 -172.3(4) . . . . ?
C8 C7 C12 C11 -7.6(6) . . . . ?
N1 C7 C12 C11 173.2(3) . . . . ?
C8 C7 C12 C1 178.5(4) . . . . ?
N1 C7 C12 C1 -0.7(4) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C10 C11 C12 C1 174.1(4) . . . . ?
C2 C1 C12 C7 -177.8(4) . . . . ?
C6 C1 C12 C7 2.5(5) . . . . ?
C2 C1 C12 C11 9.1(8) . . . . ?
C6 C1 C12 C11 -170.6(4) . . . . ?
C4 C5 C13 C18 -110.8(5) . . . . ?
C6 C5 C13 C18 67.1(6) . . . . ?
C4 C5 C13 C14 65.0(5) . . . . ?
C6 C5 C13 C14 -117.1(5) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
C5 C13 C14 C15 -177.1(4) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C14 C15 C16 N2 -178.7(4) . . . . ?
C25 N2 C16 C15 -154.8(4) . . . . ?
C19 N2 C16 C15 33.7(7) . . . . ?
C25 N2 C16 C17 24.0(7) . . . . ?
C19 N2 C16 C17 -147.5(4) . . . . ?
C15 C16 C17 C18 -1.0(7) . . . . ?
N2 C16 C17 C18 -179.9(4) . . . . ?
C14 C13 C18 C17 2.6(7) . . . . ?
C5 C13 C18 C17 178.5(4) . . . . ?
C16 C17 C18 C13 -1.6(7) . . . . ?
C16 N2 C19 C20 46.3(7) . . . . ?
C25 N2 C19 C20 -125.4(5) . . . . ?
C16 N2 C19 C24 -133.9(5) . . . . ?
C25 N2 C19 C24 54.4(6) . . . . ?
C24 C19 C20 C21 -0.2(7) . . . . ?
N2 C19 C20 C21 179.6(4) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C20 C21 C22 C23 1.7(10) . . . . ?
C21 C22 C23 C24 -1.2(11) . . . . ?
C20 C19 C24 C23 0.7(8) . . . . ?
N2 C19 C24 C23 -179.1(5) . . . . ?
C22 C23 C24 C19 0.0(9) . . . . ?
C16 N2 C25 C30 -130.9(5) . . . . ?
C19 N2 C25 C30 40.7(6) . . . . ?
C16 N2 C25 C26 47.7(6) . . . . ?
C19 N2 C25 C26 -140.6(5) . . . . ?
C30 C25 C26 C27 2.3(7) . . . . ?
N2 C25 C26 C27 -176.4(4) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C26 C27 C28 C29 -2.2(9) . . . . ?
C27 C28 C29 C30 2.4(9) . . . . ?
C26 C25 C30 C29 -2.1(7) . . . . ?
N2 C25 C30 C29 176.6(4) . . . . ?
C28 C29 C30 C25 -0.2(8) . . . . ?
C6 N1 C31 C36 -99.0(5) . . . . ?
C7 N1 C31 C36 59.1(5) . . . . ?
C6 N1 C31 C32 76.7(5) . . . . ?
C7 N1 C31 C32 -125.1(4) . . . . ?
C36 C31 C32 C33 4.6(6) . . . . ?
N1 C31 C32 C33 -171.2(3) . . . . ?
C31 C32 C33 C34 0.5(6) . . . . ?
C32 C33 C34 C35 -5.2(6) . . . . ?
C32 C33 C34 C37 170.6(4) . . . . ?
C33 C34 C35 C36 5.0(6) . . . . ?
C37 C34 C35 C36 -170.8(4) . . . . ?
C32 C31 C36 C35 -4.8(6) . . . . ?
N1 C31 C36 C35 170.9(3) . . . . ?
C34 C35 C36 C31 0.0(6) . . . . ?
C39 N5 C37 N4 -4.1(6) . . . . ?
C39 N5 C37 C34 174.0(4) . . . . ?
C38 N4 C37 N5 2.4(6) . . . . ?
C38 N4 C37 C34 -175.8(4) . . . . ?
C33 C34 C37 N5 -166.9(4) . . . . ?
C35 C34 C37 N5 8.9(6) . . . . ?
C33 C34 C37 N4 11.4(6) . . . . ?
C35 C34 C37 N4 -172.9(4) . . . . ?
C39 N6 C38 N4 -4.1(7) . . . . ?
C39 N6 C38 C45 175.5(4) . . . . ?
C37 N4 C38 N6 2.1(7) . . . . ?
C37 N4 C38 C45 -177.5(4) . . . . ?
C38 N6 C39 N5 2.0(6) . . . . ?
C38 N6 C39 C46 -178.5(4) . . . . ?
C37 N5 C39 N6 1.8(6) . . . . ?
C37 N5 C39 C46 -177.7(4) . . . . ?
C45 C40 C41 C42 1.8(10) . . . . ?
C40 C41 C42 C43 -0.2(12) . . . . ?
C41 C42 C43 C44 -1.5(14) . . . . ?
C42 C43 C44 C45 1.6(11) . . . . ?
C41 C40 C45 C44 -1.7(8) . . . . ?
C41 C40 C45 C38 178.6(5) . . . . ?
C43 C44 C45 C40 -0.1(9) . . . . ?
C43 C44 C45 C38 179.7(5) . . . . ?
N6 C38 C45 C40 -164.3(5) . . . . ?
N4 C38 C45 C40 15.4(7) . . . . ?
N6 C38 C45 C44 16.0(7) . . . . ?
N4 C38 C45 C44 -164.4(5) . . . . ?
N6 C39 C46 C51 164.2(4) . . . . ?
N5 C39 C46 C51 -16.3(7) . . . . ?
N6 C39 C46 C47 -14.1(7) . . . . ?
N5 C39 C46 C47 165.4(4) . . . . ?
C51 C46 C47 C48 1.6(8) . . . . ?
C39 C46 C47 C48 180.0(5) . . . . ?
C46 C47 C48 C49 -1.5(9) . . . . ?
C47 C48 C49 C50 -1.0(9) . . . . ?
C48 C49 C50 C51 3.2(9) . . . . ?
C47 C46 C51 C50 0.7(7) . . . . ?
C39 C46 C51 C50 -177.7(4) . . . . ?
C49 C50 C51 C46 -3.1(8) . . . . ?
C7 C8 C52 C57 -129.7(5) . . . . ?
C9 C8 C52 C57 50.9(6) . . . . ?
C7 C8 C52 C53 52.6(6) . . . . ?
C9 C8 C52 C53 -126.9(4) . . . . ?
C57 C52 C53 C54 -0.5(6) . . . . ?
C8 C52 C53 C54 177.3(4) . . . . ?
C52 C53 C54 C55 0.9(6) . . . . ?
C53 C54 C55 C56 -0.8(7) . . . . ?
C53 C54 C55 N3 179.7(4) . . . . ?
C64 N3 C55 C54 132.8(5) . . . . ?
C58 N3 C55 C54 -49.3(6) . . . . ?
C64 N3 C55 C56 -46.7(6) . . . . ?
C58 N3 C55 C56 131.3(4) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
N3 C55 C56 C57 180.0(4) . . . . ?
C53 C52 C57 C56 0.2(6) . . . . ?
C8 C52 C57 C56 -177.7(4) . . . . ?
C55 C56 C57 C52 -0.2(7) . . . . ?
C64 N3 C58 C63 -34.5(6) . . . . ?
C55 N3 C58 C63 147.6(4) . . . . ?
C64 N3 C58 C59 147.8(4) . . . . ?
C55 N3 C58 C59 -30.2(6) . . . . ?
C63 C58 C59 C60 0.2(7) . . . . ?
N3 C58 C59 C60 177.9(4) . . . . ?
C58 C59 C60 C61 1.1(8) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C60 C61 C62 C63 0.2(8) . . . . ?
C59 C58 C63 C62 -1.2(7) . . . . ?
N3 C58 C63 C62 -179.0(4) . . . . ?
C61 C62 C63 C58 1.0(7) . . . . ?
C55 N3 C64 C65 138.4(5) . . . . ?
C58 N3 C64 C65 -39.6(7) . . . . ?
C55 N3 C64 C69 -43.1(6) . . . . ?
C58 N3 C64 C69 139.0(4) . . . . ?
C69 C64 C65 C66 -1.6(8) . . . . ?
N3 C64 C65 C66 177.0(5) . . . . ?
C64 C65 C66 C67 0.5(9) . . . . ?
C65 C66 C67 C68 2.3(9) . . . . ?
C66 C67 C68 C69 -4.0(9) . . . . ?
C67 C68 C69 C64 3.0(8) . . . . ?
C65 C64 C69 C68 -0.1(7) . . . . ?
N3 C64 C69 C68 -178.7(4) . . . . ?
C11 C10 C70 C72 -134.5(5) . . . . ?
C9 C10 C70 C72 50.2(7) . . . . ?
C11 C10 C70 C73 -9.4(8) . . . . ?
C9 C10 C70 C73 175.2(6) . . . . ?
C11 C10 C70 C71 107.9(6) . . . . ?
C9 C10 C70 C71 -67.4(6) . . . . ?
C2 C3 C74 C75 -131.3(5) . . . . ?
C4 C3 C74 C75 50.6(6) . . . . ?
C2 C3 C74 C76 106.4(5) . . . . ?
C4 C3 C74 C76 -71.7(6) . . . . ?
C2 C3 C74 C77 -9.3(7) . . . . ?
C4 C3 C74 C77 172.6(4) . . . . ?
