#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:39:06 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126415.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_7126415
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         'C93 H96 N6'
_chemical_formula_sum            'C93 H96 N6'
_chemical_formula_weight         1297.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                101.343(4)
_cell_angle_beta                 93.315(4)
_cell_angle_gamma                108.024(4)
_cell_formula_units_Z            2
_cell_length_a                   12.351(2)
_cell_length_b                   18.250(3)
_cell_length_c                   19.587(4)
_cell_measurement_reflns_used    1799
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      19.747
_cell_measurement_theta_min      2.405
_cell_volume                     4082.9(13)
_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      188(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.1263
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21865
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.748
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14669
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0951P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5601
_reflns_number_total             14669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01738h2.cif
_cod_data_source_block           g031_sq
_cod_depositor_comments
'Adding full bibliography for 7126413--7126415.cif.'
_cod_database_code               7126415
_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   0.982
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.1496(3) -0.00116(15) 0.08564(15) 0.0503(8) Uani 1 1 d . . . . .
N2 N 0.0220(3) 0.26708(17) 0.30084(16) 0.0615(9) Uani 1 1 d . . . . .
N3 N 0.1192(4) 0.3970(2) 0.36915(19) 0.0773(11) Uani 1 1 d . . . . .
N4 N 0.2223(3) 0.32290(19) 0.30493(17) 0.0688(10) Uani 1 1 d . . . . .
N5 N -0.1355(3) -0.0003(2) 0.37660(17) 0.0722(10) Uani 1 1 d . . . . .
N6 N 0.1734(3) 0.36507(17) 0.10400(18) 0.0669(10) Uani 1 1 d . . . . .
C1 C 0.1362(3) -0.0768(2) 0.0985(2) 0.0494(10) Uani 1 1 d . . . . .
C2 C 0.0833(3) -0.1143(2) 0.1503(2) 0.0528(10) Uani 1 1 d . . . . .
C3 C 0.0821(3) -0.1915(2) 0.1451(2) 0.0610(11) Uani 1 1 d . . . . .
H3 H 0.0453 -0.2184 0.1786 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1304(4) -0.2333(2) 0.0946(2) 0.0567(11) Uani 1 1 d . . . . .
C5 C 0.1819(3) -0.1946(2) 0.0460(2) 0.0544(11) Uani 1 1 d . . . . .
H5 H 0.2164 -0.2205 0.0112 0.065 Uiso 1 1 calc R U . . .
C6 C 0.1845(3) -0.1168(2) 0.04693(19) 0.0481(10) Uani 1 1 d . . . . .
C7 C 0.2330(3) -0.06320(19) 0.00234(19) 0.0463(9) Uani 1 1 d . . . . .
C8 C 0.2945(3) -0.0707(2) -0.0538(2) 0.0555(11) Uani 1 1 d . . . . .
H8 H 0.3061 -0.1196 -0.0714 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3397(3) -0.0071(2) -0.0852(2) 0.0544(10) Uani 1 1 d . . . . .
C10 C 0.3171(3) 0.0633(2) -0.0573(2) 0.0552(10) Uani 1 1 d . . . . .
H10 H 0.3477 0.1073 -0.0777 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2533(3) 0.07283(19) -0.00211(19) 0.0474(9) Uani 1 1 d . . . . .
C12 C 0.2122(3) 0.0081(2) 0.0284(2) 0.0483(10) Uani 1 1 d . . . . .
C13 C 0.1201(4) -0.3187(2) 0.0942(2) 0.0676(12) Uani 1 1 d . . . . .
C14 C -0.0080(5) -0.3697(2) 0.0729(3) 0.1026(17) Uani 1 1 d . . . . .
H14A H -0.0372 -0.3587 0.0298 0.123 Uiso 1 1 calc R U . . .
H14B H -0.0523 -0.3568 0.1106 0.123 Uiso 1 1 calc R U . . .
H14C H -0.0153 -0.4259 0.0648 0.123 Uiso 1 1 calc R U . . .
C15 C 0.1585(5) -0.3258(3) 0.1674(3) 0.119(2) Uani 1 1 d . . . . .
H15A H 0.1490 -0.3813 0.1668 0.142 Uiso 1 1 calc R U . . .
H15B H 0.1116 -0.3071 0.2009 0.142 Uiso 1 1 calc R U . . .
H15C H 0.2394 -0.2937 0.1815 0.142 Uiso 1 1 calc R U . . .
C16 C 0.1850(5) -0.3517(3) 0.0408(3) 0.1117(19) Uani 1 1 d . . . . .
H16A H 0.1571 -0.3482 -0.0059 0.134 Uiso 1 1 calc R U . . .
H16B H 0.1734 -0.4071 0.0414 0.134 Uiso 1 1 calc R U . . .
H16C H 0.2670 -0.3212 0.0520 0.134 Uiso 1 1 calc R U . . .
C17 C 0.4079(4) -0.0151(2) -0.1468(2) 0.0626(11) Uani 1 1 d . . . . .
C18 C 0.4972(5) -0.0525(3) -0.1324(3) 0.118(2) Uani 1 1 d . . . . .
H18A H 0.5446 -0.0233 -0.0876 0.141 Uiso 1 1 calc R U . . .
H18B H 0.5460 -0.0509 -0.1702 0.141 Uiso 1 1 calc R U . . .
H18C H 0.4593 -0.1075 -0.1301 0.141 Uiso 1 1 calc R U . . .
C19 C 0.4646(5) 0.0631(3) -0.1660(3) 0.131(2) Uani 1 1 d . . . . .
H19A H 0.4058 0.0855 -0.1786 0.157 Uiso 1 1 calc R U . . .
H19B H 0.5069 0.0546 -0.2060 0.157 Uiso 1 1 calc R U . . .
H19C H 0.5179 0.0997 -0.1258 0.157 Uiso 1 1 calc R U . . .
C20 C 0.3244(5) -0.0705(3) -0.2112(2) 0.1092(18) Uani 1 1 d . . . . .
H20A H 0.2916 -0.1232 -0.2019 0.131 Uiso 1 1 calc R U . . .
H20B H 0.3660 -0.0742 -0.2522 0.131 Uiso 1 1 calc R U . . .
H20C H 0.2626 -0.0493 -0.2206 0.131 Uiso 1 1 calc R U . . .
C21 C 0.1385(3) 0.0634(2) 0.13656(19) 0.0481(10) Uani 1 1 d . . . . .
C22 C 0.0333(3) 0.07020(19) 0.1502(2) 0.0538(10) Uani 1 1 d . . . . .
H22 H -0.0353 0.0306 0.1261 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0276(3) 0.1339(2) 0.1982(2) 0.0576(11) Uani 1 1 d . . . . .
H23 H -0.0453 0.1381 0.2072 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1271(4) 0.1930(2) 0.23441(19) 0.0540(10) Uani 1 1 d . . . . .
C25 C 0.2329(4) 0.1854(2) 0.2204(2) 0.0652(12) Uani 1 1 d . . . . .
H25 H 0.3017 0.2255 0.2433 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2381(3) 0.1201(2) 0.1738(2) 0.0680(12) Uani 1 1 d . . . . .
H26 H 0.3104 0.1137 0.1669 0.082 Uiso 1 1 calc R U . . .
C27 C 0.1227(4) 0.2648(2) 0.2821(2) 0.0590(11) Uani 1 1 d . . . . .
C28 C 0.0242(4) 0.3347(3) 0.3453(2) 0.0709(13) Uani 1 1 d . . . . .
C29 C 0.2162(4) 0.3880(2) 0.3471(2) 0.0707(13) Uani 1 1 d . . . . .
C30 C -0.0836(5) 0.3400(3) 0.3703(2) 0.0769(13) Uani 1 1 d . . . . .
C31 C -0.1796(5) 0.2752(4) 0.3551(3) 0.1072(18) Uani 1 1 d . . . . .
H31 H -0.1763 0.2266 0.3285 0.129 Uiso 1 1 calc R U . . .
C32 C -0.2821(6) 0.2789(4) 0.3779(4) 0.148(3) Uani 1 1 d . . . . .
H32 H -0.3491 0.2336 0.3667 0.178 Uiso 1 1 calc R U . . .
C33 C -0.2851(7) 0.3497(5) 0.4172(4) 0.148(3) Uani 1 1 d . . . . .
H33 H -0.3552 0.3534 0.4326 0.177 Uiso 1 1 calc R U . . .
C34 C -0.1893(8) 0.4138(5) 0.4340(3) 0.140(3) Uani 1 1 d . . . . .
H34 H -0.1918 0.4615 0.4627 0.168 Uiso 1 1 calc R U . . .
C35 C -0.0875(5) 0.4103(3) 0.4097(2) 0.1010(17) Uani 1 1 d . . . . .
H35 H -0.0210 0.4560 0.4201 0.121 Uiso 1 1 calc R U . . .
C36 C 0.3267(5) 0.4549(2) 0.3732(2) 0.0847(15) Uani 1 1 d . . . . .
C37 C 0.3247(5) 0.5292(3) 0.4053(3) 0.127(2) Uani 1 1 d . . . . .
H37 H 0.2533 0.5378 0.4105 0.152 Uiso 1 1 calc R U . . .
C38 C 0.4245(7) 0.5896(4) 0.4294(4) 0.164(3) Uani 1 1 d . . . . .
H38 H 0.4233 0.6406 0.4514 0.197 Uiso 1 1 calc R U . . .
C39 C 0.5244(7) 0.5766(5) 0.4217(4) 0.179(4) Uani 1 1 d . . . . .
H39 H 0.5937 0.6192 0.4390 0.214 Uiso 1 1 calc R U . . .
C40 C 0.5307(6) 0.5057(4) 0.3904(4) 0.148(3) Uani 1 1 d . . . . .
H40 H 0.6032 0.4987 0.3855 0.178 Uiso 1 1 calc R U . . .
C41 C 0.4313(6) 0.4436(3) 0.3657(3) 0.117(2) Uani 1 1 d . . . . .
H41 H 0.4343 0.3932 0.3436 0.140 Uiso 1 1 calc R U . . .
C42 C 0.0276(4) -0.0792(2) 0.2064(2) 0.0546(10) Uani 1 1 d . . . . .
C43 C -0.0907(4) -0.1001(2) 0.2030(2) 0.0647(12) Uani 1 1 d . . . . .
H43 H -0.1362 -0.1350 0.1616 0.078 Uiso 1 1 calc R U . . .
C44 C -0.1451(4) -0.0732(2) 0.2559(2) 0.0669(12) Uani 1 1 d . . . . .
H44 H -0.2263 -0.0870 0.2498 0.080 Uiso 1 1 calc R U . . .
C45 C -0.0817(4) -0.0253(2) 0.3194(2) 0.0597(11) Uani 1 1 d . . . . .
C46 C 0.0371(4) -0.0038(2) 0.3235(2) 0.0610(11) Uani 1 1 d . . . . .
H46 H 0.0827 0.0299 0.3654 0.073 Uiso 1 1 calc R U . . .
C47 C 0.0906(4) -0.0299(2) 0.2685(2) 0.0597(11) Uani 1 1 d . . . . .
H47 H 0.1720 -0.0138 0.2732 0.072 Uiso 1 1 calc R U . . .
C48 C -0.2542(4) -0.0381(3) 0.3784(2) 0.0677(12) Uani 1 1 d . . . . .
C49 C -0.2995(4) -0.1190(3) 0.3692(3) 0.0891(15) Uani 1 1 d . . . . .
H49 H -0.2497 -0.1497 0.3631 0.107 Uiso 1 1 calc R U . . .
C50 C -0.4152(5) -0.1567(3) 0.3688(3) 0.1016(17) Uani 1 1 d . . . . .
H50 H -0.4431 -0.2126 0.3622 0.122 Uiso 1 1 calc R U . . .
C51 C -0.4910(4) -0.1150(4) 0.3778(2) 0.0887(15) Uani 1 1 d . . . . .
C52 C -0.4454(5) -0.0340(3) 0.3876(2) 0.0887(15) Uani 1 1 d . . . . .
H52 H -0.4951 -0.0033 0.3948 0.106 Uiso 1 1 calc R U . . .
C53 C -0.3292(4) 0.0044(3) 0.3873(2) 0.0775(13) Uani 1 1 d . . . . .
H53 H -0.3013 0.0603 0.3934 0.093 Uiso 1 1 calc R U . . .
C54 C -0.6205(5) -0.1535(4) 0.3771(3) 0.1131(19) Uani 1 1 d . . . . .
C55 C -0.6855(6) -0.1304(5) 0.3205(4) 0.191(4) Uani 1 1 d . . . . .
H55A H -0.7671 -0.1620 0.3143 0.230 Uiso 1 1 calc R U . . .
H55B H -0.6541 -0.1401 0.2760 0.230 Uiso 1 1 calc R U . . .
H55C H -0.6771 -0.0741 0.3348 0.230 Uiso 1 1 calc R U . . .
C56 C -0.6527(5) -0.1373(5) 0.4489(3) 0.223(5) Uani 1 1 d . . . . .
H56A H -0.6168 -0.1628 0.4788 0.267 Uiso 1 1 calc R U . . .
H56B H -0.7363 -0.1583 0.4470 0.267 Uiso 1 1 calc R U . . .
H56C H -0.6262 -0.0801 0.4683 0.267 Uiso 1 1 calc R U . . .
C57 C -0.6573(6) -0.2435(4) 0.3486(4) 0.184(3) Uani 1 1 d . . . . .
H57A H -0.6290 -0.2677 0.3832 0.220 Uiso 1 1 calc R U . . .
H57B H -0.6252 -0.2550 0.3047 0.220 Uiso 1 1 calc R U . . .
H57C H -0.7413 -0.2654 0.3398 0.220 Uiso 1 1 calc R U . . .
C58 C -0.0796(4) 0.0696(3) 0.4290(2) 0.0619(11) Uani 1 1 d . . . . .
C59 C -0.0791(4) 0.0671(3) 0.4988(2) 0.0697(12) Uani 1 1 d . . . . .
H59 H -0.1113 0.0177 0.5110 0.084 Uiso 1 1 calc R U . . .
C60 C -0.0325(4) 0.1352(3) 0.5518(2) 0.0743(13) Uani 1 1 d . . . . .
H60 H -0.0337 0.1314 0.5994 0.089 Uiso 1 1 calc R U . . .
C61 C 0.0150(4) 0.2076(3) 0.5366(2) 0.0724(12) Uani 1 1 d . . . . .
C62 C 0.0180(4) 0.2090(3) 0.4649(3) 0.0920(16) Uani 1 1 d . . . . .
H62 H 0.0537 0.2579 0.4524 0.110 Uiso 1 1 calc R U . . .
C63 C -0.0295(4) 0.1414(3) 0.4124(2) 0.0865(15) Uani 1 1 d . . . . .
H63 H -0.0275 0.1445 0.3646 0.104 Uiso 1 1 calc R U . . .
C64 C 0.0632(5) 0.2848(3) 0.5929(3) 0.0903(15) Uani 1 1 d . U . . .
C65 C -0.0077(7) 0.3350(4) 0.5882(4) 0.180(3) Uani 1 1 d . . . . .
H65A H 0.0148 0.3793 0.6294 0.216 Uiso 1 1 calc R U . . .
H65B H -0.0886 0.3039 0.5867 0.216 Uiso 1 1 calc R U . . .
H65C H 0.0032 0.3554 0.5455 0.216 Uiso 1 1 calc R U . . .
C66 C 0.1843(6) 0.3231(5) 0.5916(4) 0.255(6) Uani 1 1 d . . . . .
H66A H 0.1947 0.3486 0.5517 0.307 Uiso 1 1 calc R U . . .
H66B H 0.2237 0.2837 0.5868 0.307 Uiso 1 1 calc R U . . .
H66C H 0.2165 0.3631 0.6353 0.307 Uiso 1 1 calc R U . . .
C67 C 0.0526(7) 0.2689(4) 0.6666(3) 0.188(4) Uani 1 1 d . U . . .
H67A H 0.0851 0.2273 0.6715 0.226 Uiso 1 1 calc R U . . .
H67B H -0.0285 0.2519 0.6737 0.226 Uiso 1 1 calc R U . . .
H67C H 0.0946 0.3174 0.7017 0.226 Uiso 1 1 calc R U . . .
C68 C 0.2328(3) 0.1499(2) 0.02148(19) 0.0511(10) Uani 1 1 d . . . . .
C69 C 0.1261(4) 0.1568(2) 0.0118(2) 0.0616(11) Uani 1 1 d . . . . .
H69 H 0.0641 0.1121 -0.0129 0.074 Uiso 1 1 calc R U . . .
C70 C 0.1057(4) 0.2271(2) 0.0370(2) 0.0609(11) Uani 1 1 d . . . . .
H70 H 0.0305 0.2298 0.0289 0.073 Uiso 1 1 calc R U . . .
C71 C 0.1939(4) 0.2939(2) 0.07403(19) 0.0542(10) Uani 1 1 d . . . . .
C72 C 0.3032(4) 0.2889(2) 0.0816(2) 0.0658(12) Uani 1 1 d . . . . .
H72 H 0.3653 0.3340 0.1057 0.079 Uiso 1 1 calc R U . . .
C73 C 0.3233(4) 0.2182(2) 0.0544(2) 0.0728(13) Uani 1 1 d . . . . .
H73 H 0.3995 0.2165 0.0582 0.087 Uiso 1 1 calc R U . . .
C74 C 0.0685(4) 0.3693(2) 0.12389(19) 0.0578(11) Uani 1 1 d . . . . .
C75 C -0.0153(4) 0.3069(2) 0.1426(2) 0.0694(12) Uani 1 1 d . . . . .
H75 H 0.0005 0.2595 0.1439 0.083 Uiso 1 1 calc R U . . .
C76 C -0.1192(4) 0.3127(2) 0.1591(2) 0.0708(12) Uani 1 1 d . . . . .
H76 H -0.1745 0.2678 0.1686 0.085 Uiso 1 1 calc R U . . .
C77 C -0.1470(4) 0.3815(3) 0.1625(2) 0.0681(12) Uani 1 1 d . . . . .
C78 C -0.0601(5) 0.4441(3) 0.1501(2) 0.0783(14) Uani 1 1 d . . . . .
H78 H -0.0717 0.4940 0.1564 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0429(4) 0.4393(2) 0.1292(2) 0.0798(14) Uani 1 1 d . . . . .
H79 H 0.0967 0.4841 0.1183 0.096 Uiso 1 1 calc R U . . .
C80 C -0.2617(4) 0.3909(3) 0.1797(3) 0.0872(15) Uani 1 1 d . . . . .
C81 C -0.3453(5) 0.3152(4) 0.1896(4) 0.165(3) Uani 1 1 d . . . . .
H81A H -0.3563 0.2733 0.1474 0.198 Uiso 1 1 calc R U . . .
H81B H -0.4191 0.3228 0.1977 0.198 Uiso 1 1 calc R U . . .
H81C H -0.3152 0.3001 0.2301 0.198 Uiso 1 1 calc R U . . .
C82 C -0.3177(5) 0.4121(4) 0.1185(3) 0.150(3) Uani 1 1 d . . . . .
H82A H -0.2650 0.4601 0.1083 0.180 Uiso 1 1 calc R U . . .
H82B H -0.3888 0.4215 0.1308 0.180 Uiso 1 1 calc R U . . .
H82C H -0.3352 0.3685 0.0770 0.180 Uiso 1 1 calc R U . . .
C83 C -0.2453(5) 0.4557(4) 0.2436(3) 0.148(3) Uani 1 1 d . . . . .
H83A H -0.2178 0.4404 0.2848 0.177 Uiso 1 1 calc R U . . .
H83B H -0.3186 0.4646 0.2504 0.177 Uiso 1 1 calc R U . . .
H83C H -0.1889 0.5044 0.2374 0.177 Uiso 1 1 calc R U . . .
C84 C 0.2682(4) 0.4364(2) 0.1165(2) 0.0608(11) Uani 1 1 d . . . . .
C85 C 0.3203(5) 0.4767(3) 0.1824(3) 0.0994(17) Uani 1 1 d . . . . .
H85 H 0.2911 0.4575 0.2215 0.119 Uiso 1 1 calc R U . . .
C86 C 0.4143(5) 0.5447(3) 0.1939(3) 0.1026(18) Uani 1 1 d . . . . .
H86 H 0.4480 0.5702 0.2408 0.123 Uiso 1 1 calc R U . . .
C87 C 0.4610(4) 0.5769(2) 0.1405(3) 0.0719(13) Uani 1 1 d . . . . .
C88 C 0.4074(4) 0.5363(3) 0.0749(3) 0.0821(14) Uani 1 1 d . . . . .
H88 H 0.4364 0.5558 0.0358 0.098 Uiso 1 1 calc R U . . .
C89 C 0.3132(4) 0.4683(2) 0.0626(2) 0.0732(13) Uani 1 1 d . . . . .
H89 H 0.2790 0.4431 0.0157 0.088 Uiso 1 1 calc R U . . .
C90 C 0.5666(4) 0.6516(2) 0.1542(3) 0.0915(16) Uani 1 1 d D . . . .
C91 C 0.6320(11) 0.6673(7) 0.2312(5) 0.144(5) Uani 0.54 1 d D . P A 1
H91A H 0.7028 0.7125 0.2379 0.173 Uiso 0.54 1 calc R U P A 1
H91B H 0.6509 0.6202 0.2367 0.173 Uiso 0.54 1 calc R U P A 1
H91C H 0.5824 0.6787 0.2662 0.173 Uiso 0.54 1 calc R U P A 1
C92 C 0.6521(10) 0.6414(8) 0.1044(7) 0.149(7) Uani 0.54 1 d D . P A 1
H92A H 0.6130 0.6222 0.0562 0.179 Uiso 0.54 1 calc R U P A 1
H92B H 0.6866 0.6031 0.1162 0.179 Uiso 0.54 1 calc R U P A 1
H92C H 0.7122 0.6924 0.1085 0.179 Uiso 0.54 1 calc R U P A 1
C93 C 0.5266(12) 0.7206(7) 0.1523(9) 0.148(7) Uani 0.54 1 d D . P A 1
H93A H 0.5907 0.7698 0.1703 0.177 Uiso 0.54 1 calc R U P A 1
H93B H 0.4646 0.7191 0.1816 0.177 Uiso 0.54 1 calc R U P A 1
H93C H 0.4984 0.7182 0.1039 0.177 Uiso 0.54 1 calc R U P A 1
C91' C 0.5597(16) 0.7140(8) 0.2135(8) 0.164(9) Uani 0.46 1 d D . P A 2
H91D H 0.5805 0.7005 0.2573 0.197 Uiso 0.46 1 d R U P A 2
H91E H 0.4818 0.7171 0.2124 0.197 Uiso 0.46 1 d R U P A 2
H91F H 0.6138 0.7652 0.2108 0.197 Uiso 0.46 1 d R U P A 2
C92' C 0.6760(11) 0.6303(9) 0.1626(10) 0.158(9) Uani 0.46 1 d D . P A 2
H92D H 0.7355 0.6635 0.1404 0.189 Uiso 0.46 1 d R U P A 2
H92E H 0.6592 0.5745 0.1394 0.189 Uiso 0.46 1 d R U P A 2
H92F H 0.7031 0.6385 0.2124 0.189 Uiso 0.46 1 d R U P A 2
C93' C 0.5742(13) 0.6887(8) 0.0857(6) 0.119(5) Uani 0.46 1 d D . P A 2
H93D H 0.5090 0.7078 0.0802 0.143 Uiso 0.46 1 d R U P A 2
H93E H 0.5718 0.6485 0.0439 0.143 Uiso 0.46 1 d R U P A 2
H93F H 0.6460 0.7330 0.0919 0.143 Uiso 0.46 1 d R U P A 2
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
C12 N1 C1 108.8(3) . . ?
C12 N1 C21 124.0(3) . . ?
C1 N1 C21 123.8(3) . . ?
C27 N2 C28 115.6(4) . . ?
C28 N3 C29 115.2(3) . . ?
C27 N4 C29 115.8(4) . . ?
C45 N5 C58 122.0(4) . . ?
C45 N5 C48 120.4(3) . . ?
C58 N5 C48 117.0(3) . . ?
C74 N6 C71 124.6(3) . . ?
C74 N6 C84 118.2(3) . . ?
C71 N6 C84 117.2(3) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 N1 108.1(3) . . ?
C2 C1 N1 131.5(3) . . ?
C3 C2 C1 115.6(4) . . ?
C3 C2 C42 118.8(4) . . ?
C1 C2 C42 125.6(3) . . ?
C2 C3 C4 125.7(4) . . ?
C2 C3 H3 117.2 . . ?
C4 C3 H3 117.2 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C13 123.1(4) . . ?
C3 C4 C13 120.0(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 C7 107.6(3) . . ?
C5 C6 C7 131.7(3) . . ?
C8 C7 C12 120.8(4) . . ?
C8 C7 C6 132.0(3) . . ?
C12 C7 C6 107.1(3) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 116.5(4) . . ?
C8 C9 C17 120.9(3) . . ?
C10 C9 C17 122.6(4) . . ?
C11 C10 C9 124.6(4) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 116.6(3) . . ?
C10 C11 C68 119.5(3) . . ?
C12 C11 C68 123.9(3) . . ?
C11 C12 N1 131.1(3) . . ?
C11 C12 C7 120.6(4) . . ?
N1 C12 C7 108.3(3) . . ?
C16 C13 C15 110.9(4) . . ?
C16 C13 C4 112.7(4) . . ?
C15 C13 C4 110.2(3) . . ?
C16 C13 C14 106.3(4) . . ?
C15 C13 C14 108.7(4) . . ?
C4 C13 C14 107.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.5(4) . . ?
C18 C17 C9 111.2(4) . . ?
C19 C17 C9 112.8(3) . . ?
C18 C17 C20 107.3(4) . . ?
C19 C17 C20 107.6(4) . . ?
C9 C17 C20 108.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 N1 122.5(3) . . ?
C26 C21 N1 118.0(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C27 119.7(4) . . ?
C23 C24 C27 121.8(4) . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
N2 C27 N4 124.5(3) . . ?
N2 C27 C24 118.6(4) . . ?
N4 C27 C24 116.8(4) . . ?
N3 C28 N2 124.1(4) . . ?
N3 C28 C30 117.5(4) . . ?
N2 C28 C30 118.4(4) . . ?
N4 C29 N3 124.7(4) . . ?
N4 C29 C36 117.2(4) . . ?
N3 C29 C36 118.1(4) . . ?
C31 C30 C35 119.8(5) . . ?
C31 C30 C28 120.0(4) . . ?
C35 C30 C28 120.2(5) . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.8(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.5(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 119.4(6) . . ?
C30 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C41 119.0(5) . . ?
C37 C36 C29 120.1(5) . . ?
C41 C36 C29 120.9(4) . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.3(6) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C38 C39 C40 122.7(7) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C41 119.2(7) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C36 119.6(6) . . ?
C40 C41 H41 120.2 . . ?
C36 C41 H41 120.2 . . ?
C47 C42 C43 116.4(4) . . ?
C47 C42 C2 121.4(4) . . ?
C43 C42 C2 121.8(4) . . ?
C44 C43 C42 123.4(4) . . ?
C44 C43 H43 118.3 . . ?
C42 C43 H43 118.3 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 116.9(4) . . ?
C46 C45 N5 121.4(4) . . ?
C44 C45 N5 121.7(4) . . ?
C47 C46 C45 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C42 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
C42 C47 H47 119.5 . . ?
C49 C48 C53 117.4(4) . . ?
C49 C48 N5 121.2(4) . . ?
C53 C48 N5 121.4(4) . . ?
C48 C49 C50 121.8(5) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 121.4(5) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 116.7(5) . . ?
C50 C51 C54 123.8(6) . . ?
C52 C51 C54 119.5(5) . . ?
C51 C52 C53 122.3(4) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 H52 118.8 . . ?
C48 C53 C52 120.4(5) . . ?
C48 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C56 C54 C51 110.4(5) . . ?
C56 C54 C55 116.2(7) . . ?
C51 C54 C55 109.4(5) . . ?
C56 C54 C57 108.9(6) . . ?
C51 C54 C57 111.0(5) . . ?
C55 C54 C57 100.5(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 118.3(4) . . ?
C59 C58 N5 119.6(4) . . ?
C63 C58 N5 122.0(4) . . ?
C58 C59 C60 121.5(4) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 121.3(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 116.7(4) . . ?
C60 C61 C64 123.3(4) . . ?
C62 C61 C64 119.9(5) . . ?
C63 C62 C61 121.8(4) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C58 C63 C62 120.3(4) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C66 C64 C65 114.5(6) . . ?
C66 C64 C61 111.9(4) . . ?
C65 C64 C61 110.1(5) . . ?
C66 C64 C67 105.6(6) . . ?
C65 C64 C67 103.3(6) . . ?
C61 C64 C67 110.9(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C73 117.4(3) . . ?
C69 C68 C11 121.9(3) . . ?
C73 C68 C11 120.7(4) . . ?
C68 C69 C70 122.1(4) . . ?
C68 C69 H69 119.0 . . ?
C70 C69 H69 119.0 . . ?
C69 C70 C71 120.8(4) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C70 117.9(3) . . ?
C72 C71 N6 120.4(4) . . ?
C70 C71 N6 121.7(4) . . ?
C71 C72 C73 120.7(4) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C68 120.9(4) . . ?
C72 C73 H73 119.6 . . ?
C68 C73 H73 119.6 . . ?
C79 C74 N6 120.4(4) . . ?
C79 C74 C75 115.6(4) . . ?
N6 C74 C75 124.0(3) . . ?
C76 C75 C74 121.9(4) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C77 122.9(4) . . ?
C75 C76 H76 118.6 . . ?
C77 C76 H76 118.6 . . ?
C78 C77 C76 114.3(4) . . ?
C78 C77 C80 120.5(4) . . ?
C76 C77 C80 125.1(4) . . ?
C79 C78 C77 124.4(4) . . ?
C79 C78 H78 117.8 . . ?
C77 C78 H78 117.8 . . ?
C78 C79 C74 120.5(4) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
C83 C80 C81 109.9(5) . . ?
C83 C80 C82 108.0(5) . . ?
C81 C80 C82 106.0(5) . . ?
C83 C80 C77 111.1(4) . . ?
C81 C80 C77 112.0(4) . . ?
C82 C80 C77 109.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 116.0(4) . . ?
C85 C84 N6 122.4(4) . . ?
C89 C84 N6 121.6(4) . . ?
C84 C85 C86 122.0(5) . . ?
C84 C85 H85 119.0 . . ?
C86 C85 H85 119.0 . . ?
C87 C86 C85 122.8(5) . . ?
C87 C86 H86 118.6 . . ?
C85 C86 H86 118.6 . . ?
C88 C87 C86 114.6(4) . . ?
C88 C87 C90 123.3(5) . . ?
C86 C87 C90 122.1(5) . . ?
C87 C88 C89 123.3(4) . . ?
C87 C88 H88 118.3 . . ?
C89 C88 H88 118.3 . . ?
C84 C89 C88 121.3(4) . . ?
C84 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C93 C90 C92 114.8(7) . . ?
C91' C90 C92' 113.2(7) . . ?
C91' C90 C87 112.5(8) . . ?
C93 C90 C87 108.2(7) . . ?
C92 C90 C87 110.9(6) . . ?
C92' C90 C87 110.2(7) . . ?
C93 C90 C91 106.8(6) . . ?
C92 C90 C91 105.8(6) . . ?
C87 C90 C91 110.2(5) . . ?
C91' C90 C93' 106.4(6) . . ?
C92' C90 C93' 105.3(6) . . ?
C87 C90 C93' 108.9(6) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C91' H91D 107.9 . . ?
C90 C91' H91E 110.9 . . ?
H91D C91' H91E 109.5 . . ?
C90 C91' H91F 109.6 . . ?
H91D C91' H91F 109.5 . . ?
H91E C91' H91F 109.5 . . ?
C90 C92' H92D 109.4 . . ?
C90 C92' H92E 108.6 . . ?
H92D C92' H92E 109.5 . . ?
C90 C92' H92F 110.4 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
C90 C93' H93D 108.8 . . ?
C90 C93' H93E 110.2 . . ?
H93D C93' H93E 109.5 . . ?
C90 C93' H93F 109.5 . . ?
H93D C93' H93F 109.5 . . ?
H93E C93' H93F 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 C12 1.406(4) . ?
N1 C1 1.413(4) . ?
N1 C21 1.433(4) . ?
N2 C27 1.328(5) . ?
N2 C28 1.355(5) . ?
N3 C28 1.338(5) . ?
N3 C29 1.342(5) . ?
N4 C27 1.334(5) . ?
N4 C29 1.332(5) . ?
N5 C45 1.406(5) . ?
N5 C58 1.420(5) . ?
N5 C48 1.420(5) . ?
N6 C74 1.395(5) . ?
N6 C71 1.420(4) . ?
N6 C84 1.423(5) . ?
C1 C6 1.400(5) . ?
C1 C2 1.412(5) . ?
C2 C3 1.388(5) . ?
C2 C42 1.476(5) . ?
C3 C4 1.403(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.367(5) . ?
C4 C13 1.523(5) . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.453(5) . ?
C7 C8 1.380(5) . ?
C7 C12 1.407(4) . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(5) . ?
C9 C17 1.519(5) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C11 C68 1.494(4) . ?
C13 C16 1.498(6) . ?
C13 C15 1.527(6) . ?
C13 C14 1.549(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.506(5) . ?
C17 C19 1.514(6) . ?
C17 C20 1.544(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.379(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.368(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(5) . ?
C24 C27 1.470(5) . ?
C25 C26 1.373(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 C30 1.469(6) . ?
C29 C36 1.503(6) . ?
C30 C31 1.359(6) . ?
C30 C35 1.378(6) . ?
C31 C32 1.382(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 C41 1.381(7) . ?
C37 C38 1.358(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.338(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.347(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.385(5) . ?
C42 C43 1.385(5) . ?
C43 C44 1.360(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C46 C47 1.379(5) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.379(6) . ?
C48 C53 1.378(6) . ?
C49 C50 1.379(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.376(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(6) . ?
C51 C54 1.533(7) . ?
C52 C53 1.389(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C56 1.482(7) . ?
C54 C55 1.532(8) . ?
C54 C57 1.537(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.377(5) . ?
C58 C63 1.377(5) . ?
C59 C60 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.412(6) . ?
C61 C64 1.532(6) . ?
C62 C63 1.381(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C66 1.446(7) . ?
C64 C65 1.460(7) . ?
C64 C67 1.532(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.368(5) . ?
C68 C73 1.399(5) . ?
C69 C70 1.385(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(5) . ?
C72 C73 1.398(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.394(5) . ?
C74 C75 1.407(5) . ?
C75 C76 1.371(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.390(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(6) . ?
C77 C80 1.528(6) . ?
C78 C79 1.381(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C83 1.499(6) . ?
C80 C81 1.503(7) . ?
C80 C82 1.522(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.363(6) . ?
C84 C89 1.368(5) . ?
C85 C86 1.380(6) . ?
C85 H85 0.9500 . ?
C86 C87 1.368(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.364(6) . ?
C87 C90 1.531(6) . ?
C88 C89 1.382(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91' 1.486(8) . ?
C90 C93 1.494(7) . ?
C90 C92 1.506(7) . ?
C90 C92' 1.526(8) . ?
C90 C91 1.599(7) . ?
C90 C93' 1.612(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C91' H91D 0.9800 . ?
C91' H91E 0.9800 . ?
C91' H91F 0.9800 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
C93' H93D 0.9800 . ?
C93' H93E 0.9800 . ?
C93' H93F 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
C12 N1 C1 C6 -3.3(4) . . . . ?
C21 N1 C1 C6 -163.1(3) . . . . ?
C12 N1 C1 C2 178.3(4) . . . . ?
C21 N1 C1 C2 18.6(6) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
N1 C1 C2 C3 177.4(3) . . . . ?
C6 C1 C2 C42 -178.8(4) . . . . ?
N1 C1 C2 C42 -0.6(6) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C42 C2 C3 C4 179.6(4) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C13 -178.5(4) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C13 C4 C5 C6 177.1(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
N1 C1 C6 C7 2.1(4) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C1 C6 C7 C8 176.8(4) . . . . ?
C5 C6 C7 C8 -2.0(7) . . . . ?
C1 C6 C7 C12 -0.1(4) . . . . ?
C5 C6 C7 C12 -178.9(4) . . . . ?
C12 C7 C8 C9 1.5(6) . . . . ?
C6 C7 C8 C9 -175.1(4) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 C17 179.7(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C17 C9 C10 C11 178.6(4) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C9 C10 C11 C68 -178.4(3) . . . . ?
C10 C11 C12 N1 177.4(4) . . . . ?
C68 C11 C12 N1 -2.3(6) . . . . ?
C10 C11 C12 C7 -1.6(5) . . . . ?
C68 C11 C12 C7 178.7(3) . . . . ?
C1 N1 C12 C11 -175.9(4) . . . . ?
C21 N1 C12 C11 -16.2(6) . . . . ?
C1 N1 C12 C7 3.2(4) . . . . ?
C21 N1 C12 C7 162.9(3) . . . . ?
C8 C7 C12 C11 0.0(5) . . . . ?
C6 C7 C12 C11 177.3(3) . . . . ?
C8 C7 C12 N1 -179.2(3) . . . . ?
C6 C7 C12 N1 -1.9(4) . . . . ?
C5 C4 C13 C16 7.3(6) . . . . ?
C3 C4 C13 C16 -175.1(4) . . . . ?
C5 C4 C13 C15 131.7(5) . . . . ?
C3 C4 C13 C15 -50.7(5) . . . . ?
C5 C4 C13 C14 -109.8(5) . . . . ?
C3 C4 C13 C14 67.8(5) . . . . ?
C8 C9 C17 C18 -47.7(5) . . . . ?
C10 C9 C17 C18 133.2(4) . . . . ?
C8 C9 C17 C19 -171.2(4) . . . . ?
C10 C9 C17 C19 9.7(6) . . . . ?
C8 C9 C17 C20 69.9(5) . . . . ?
C10 C9 C17 C20 -109.2(4) . . . . ?
C12 N1 C21 C22 123.0(4) . . . . ?
C1 N1 C21 C22 -80.3(5) . . . . ?
C12 N1 C21 C26 -57.8(5) . . . . ?
C1 N1 C21 C26 98.9(4) . . . . ?
C26 C21 C22 C23 2.3(6) . . . . ?
N1 C21 C22 C23 -178.6(3) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C22 C23 C24 C27 175.2(4) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C27 C24 C25 C26 -177.3(4) . . . . ?
C24 C25 C26 C21 4.1(6) . . . . ?
C22 C21 C26 C25 -4.3(6) . . . . ?
N1 C21 C26 C25 176.5(4) . . . . ?
C28 N2 C27 N4 1.2(6) . . . . ?
C28 N2 C27 C24 179.5(3) . . . . ?
C29 N4 C27 N2 -2.8(6) . . . . ?
C29 N4 C27 C24 178.8(3) . . . . ?
C25 C24 C27 N2 -172.5(4) . . . . ?
C23 C24 C27 N2 12.2(6) . . . . ?
C25 C24 C27 N4 5.9(6) . . . . ?
C23 C24 C27 N4 -169.3(4) . . . . ?
C29 N3 C28 N2 -1.3(6) . . . . ?
C29 N3 C28 C30 177.3(4) . . . . ?
C27 N2 C28 N3 1.0(6) . . . . ?
C27 N2 C28 C30 -177.6(4) . . . . ?
C27 N4 C29 N3 2.4(6) . . . . ?
C27 N4 C29 C36 -179.4(4) . . . . ?
C28 N3 C29 N4 -0.5(6) . . . . ?
C28 N3 C29 C36 -178.7(4) . . . . ?
N3 C28 C30 C31 -171.5(5) . . . . ?
N2 C28 C30 C31 7.2(7) . . . . ?
N3 C28 C30 C35 7.9(6) . . . . ?
N2 C28 C30 C35 -173.4(4) . . . . ?
C35 C30 C31 C32 0.9(9) . . . . ?
C28 C30 C31 C32 -179.7(5) . . . . ?
C30 C31 C32 C33 -0.7(10) . . . . ?
C31 C32 C33 C34 -1.0(12) . . . . ?
C32 C33 C34 C35 2.6(13) . . . . ?
C31 C30 C35 C34 0.7(8) . . . . ?
C28 C30 C35 C34 -178.7(5) . . . . ?
C33 C34 C35 C30 -2.4(10) . . . . ?
N4 C29 C36 C37 167.2(5) . . . . ?
N3 C29 C36 C37 -14.5(7) . . . . ?
N4 C29 C36 C41 -12.9(7) . . . . ?
N3 C29 C36 C41 165.4(5) . . . . ?
C41 C36 C37 C38 -0.4(9) . . . . ?
C29 C36 C37 C38 179.5(6) . . . . ?
C36 C37 C38 C39 0.0(12) . . . . ?
C37 C38 C39 C40 0.5(15) . . . . ?
C38 C39 C40 C41 -0.6(14) . . . . ?
C39 C40 C41 C36 0.2(11) . . . . ?
C37 C36 C41 C40 0.3(9) . . . . ?
C29 C36 C41 C40 -179.6(5) . . . . ?
C3 C2 C42 C47 98.6(4) . . . . ?
C1 C2 C42 C47 -83.4(5) . . . . ?
C3 C2 C42 C43 -74.6(5) . . . . ?
C1 C2 C42 C43 103.3(5) . . . . ?
C47 C42 C43 C44 1.7(6) . . . . ?
C2 C42 C43 C44 175.2(4) . . . . ?
C42 C43 C44 C45 -3.7(6) . . . . ?
C43 C44 C45 C46 3.5(6) . . . . ?
C43 C44 C45 N5 -176.2(4) . . . . ?
C58 N5 C45 C46 25.4(6) . . . . ?
C48 N5 C45 C46 -164.0(4) . . . . ?
C58 N5 C45 C44 -154.8(4) . . . . ?
C48 N5 C45 C44 15.8(6) . . . . ?
C44 C45 C46 C47 -1.7(6) . . . . ?
N5 C45 C46 C47 178.1(3) . . . . ?
C45 C46 C47 C42 -0.2(6) . . . . ?
C43 C42 C47 C46 0.2(5) . . . . ?
C2 C42 C47 C46 -173.3(4) . . . . ?
C45 N5 C48 C49 52.8(6) . . . . ?
C58 N5 C48 C49 -136.1(4) . . . . ?
C45 N5 C48 C53 -125.4(4) . . . . ?
C58 N5 C48 C53 45.7(6) . . . . ?
C53 C48 C49 C50 0.2(7) . . . . ?
N5 C48 C49 C50 -178.1(4) . . . . ?
C48 C49 C50 C51 -0.2(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C49 C50 C51 C54 179.4(5) . . . . ?
C50 C51 C52 C53 1.1(7) . . . . ?
C54 C51 C52 C53 -178.7(5) . . . . ?
C49 C48 C53 C52 0.5(7) . . . . ?
N5 C48 C53 C52 178.8(4) . . . . ?
C51 C52 C53 C48 -1.2(7) . . . . ?
C50 C51 C54 C56 107.8(7) . . . . ?
C52 C51 C54 C56 -72.4(8) . . . . ?
C50 C51 C54 C55 -123.1(7) . . . . ?
C52 C51 C54 C55 56.7(7) . . . . ?
C50 C51 C54 C57 -13.1(8) . . . . ?
C52 C51 C54 C57 166.7(5) . . . . ?
C45 N5 C58 C59 -130.5(4) . . . . ?
C48 N5 C58 C59 58.6(5) . . . . ?
C45 N5 C58 C63 52.3(6) . . . . ?
C48 N5 C58 C63 -118.6(5) . . . . ?
C63 C58 C59 C60 1.9(6) . . . . ?
N5 C58 C59 C60 -175.4(4) . . . . ?
C58 C59 C60 C61 -0.1(7) . . . . ?
C59 C60 C61 C62 -2.3(7) . . . . ?
C59 C60 C61 C64 177.5(4) . . . . ?
C60 C61 C62 C63 3.0(7) . . . . ?
C64 C61 C62 C63 -176.8(5) . . . . ?
C59 C58 C63 C62 -1.1(7) . . . . ?
N5 C58 C63 C62 176.0(4) . . . . ?
C61 C62 C63 C58 -1.3(8) . . . . ?
C60 C61 C64 C66 118.8(7) . . . . ?
C62 C61 C64 C66 -61.4(8) . . . . ?
C60 C61 C64 C65 -112.6(6) . . . . ?
C62 C61 C64 C65 67.2(7) . . . . ?
C60 C61 C64 C67 1.1(7) . . . . ?
C62 C61 C64 C67 -179.1(5) . . . . ?
C10 C11 C68 C69 111.6(4) . . . . ?
C12 C11 C68 C69 -68.7(5) . . . . ?
C10 C11 C68 C73 -68.2(5) . . . . ?
C12 C11 C68 C73 111.5(5) . . . . ?
C73 C68 C69 C70 -3.8(6) . . . . ?
C11 C68 C69 C70 176.4(4) . . . . ?
C68 C69 C70 C71 -0.5(6) . . . . ?
C69 C70 C71 C72 3.3(6) . . . . ?
C69 C70 C71 N6 -176.1(4) . . . . ?
C74 N6 C71 C72 -153.7(4) . . . . ?
C84 N6 C71 C72 24.1(5) . . . . ?
C74 N6 C71 C70 25.6(6) . . . . ?
C84 N6 C71 C70 -156.6(4) . . . . ?
C70 C71 C72 C73 -1.6(6) . . . . ?
N6 C71 C72 C73 177.8(4) . . . . ?
C71 C72 C73 C68 -2.9(7) . . . . ?
C69 C68 C73 C72 5.5(6) . . . . ?
C11 C68 C73 C72 -174.8(4) . . . . ?
C71 N6 C74 C79 -157.3(4) . . . . ?
C84 N6 C74 C79 24.9(6) . . . . ?
C71 N6 C74 C75 25.5(6) . . . . ?
C84 N6 C74 C75 -152.3(4) . . . . ?
C79 C74 C75 C76 5.4(6) . . . . ?
N6 C74 C75 C76 -177.3(4) . . . . ?
C74 C75 C76 C77 -3.8(7) . . . . ?
C75 C76 C77 C78 -1.9(6) . . . . ?
C75 C76 C77 C80 179.2(4) . . . . ?
C76 C77 C78 C79 6.1(7) . . . . ?
C80 C77 C78 C79 -174.9(4) . . . . ?
C77 C78 C79 C74 -4.5(7) . . . . ?
N6 C74 C79 C78 -178.8(4) . . . . ?
C75 C74 C79 C78 -1.4(6) . . . . ?
C78 C77 C80 C83 -58.1(6) . . . . ?
C76 C77 C80 C83 120.8(5) . . . . ?
C78 C77 C80 C81 178.6(5) . . . . ?
C76 C77 C80 C81 -2.6(7) . . . . ?
C78 C77 C80 C82 61.3(6) . . . . ?
C76 C77 C80 C82 -119.9(5) . . . . ?
C74 N6 C84 C85 69.6(5) . . . . ?
C71 N6 C84 C85 -108.4(5) . . . . ?
C74 N6 C84 C89 -111.0(4) . . . . ?
C71 N6 C84 C89 71.0(5) . . . . ?
C89 C84 C85 C86 -1.3(7) . . . . ?
N6 C84 C85 C86 178.1(5) . . . . ?
C84 C85 C86 C87 0.8(9) . . . . ?
C85 C86 C87 C88 -0.3(8) . . . . ?
C85 C86 C87 C90 -178.9(5) . . . . ?
C86 C87 C88 C89 0.4(7) . . . . ?
C90 C87 C88 C89 179.0(4) . . . . ?
C85 C84 C89 C88 1.4(7) . . . . ?
N6 C84 C89 C88 -178.0(4) . . . . ?
C87 C88 C89 C84 -1.0(7) . . . . ?
C88 C87 C90 C91' 137.1(10) . . . . ?
C86 C87 C90 C91' -44.4(10) . . . . ?
C88 C87 C90 C93 82.6(9) . . . . ?
C86 C87 C90 C93 -98.9(9) . . . . ?
C88 C87 C90 C92 -44.2(9) . . . . ?
C86 C87 C90 C92 134.3(9) . . . . ?
C88 C87 C90 C92' -95.5(9) . . . . ?
C86 C87 C90 C92' 83.0(10) . . . . ?
C88 C87 C90 C91 -160.9(7) . . . . ?
C86 C87 C90 C91 17.6(8) . . . . ?
C88 C87 C90 C93' 19.5(9) . . . . ?
C86 C87 C90 C93' -162.0(8) . . . . ?
