#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:24:12 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558094.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_1558094
loop_
_publ_author_name
'Xu, Jianbin'
'Liang, Lusheng'
'Mai, Chi-Lun'
'Zhang, Zilong'
'Zhou, Qin'
'Xiong, Qiu'
'Zhang, Zhuangzhuang'
'Deng, Longhui'
'Gao, Peng'
_publ_section_title
;
 Lewis-base containing spiro type hole transporting materials for
 high-performance perovskite solar cells with efficiency approaching 20.
;
_journal_issue                   24
_journal_name_full               Nanoscale
_journal_page_first              13157
_journal_page_last               13164
_journal_paper_doi               10.1039/d0nr01961e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C85 H68 N6 O8, C7 H8'
_chemical_formula_sum            'C92 H76 N6 O8'
_chemical_formula_weight         1393.58
_chemical_name_systematic        Spiro-CN-OMeTAD
_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   geom
_audit_creation_date             2019-12-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.844(3)
_cell_angle_beta                 101.984(3)
_cell_angle_gamma                90.435(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2545(10)
_cell_length_b                   18.0672(18)
_cell_length_c                   20.425(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.26
_cell_volume                     3665.6(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            211972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.917
_diffrn_reflns_theta_min         1.939
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1468
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0128(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         29441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.0982
_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)+(0.1383P)²+1.3289P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.3236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11828
_reflns_number_total             29441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nr01961e2.cif
_cod_data_source_block           mo_cn_0m_a
_cod_depositor_comments          'Adding full bibliography for 1558094.cif.'
_cod_original_cell_volume        3665.7(6)
_cod_database_code               1558094
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C12(H12), C15(H15), C16(H16), C21(H21), C22(H22),
 C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61),
  C63(H63), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C74(H74),
 C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C2AA(H2AA),
 C0AA(H0AA), C5AA(H5AA), C4AA(H4AA), C1AA(H1AA)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,
 H37C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C82(H82A,
 H82B,H82C), C6AA(H6AA,H6AB,H6AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 1.2492(2) 0.81512(15) 0.63777(13) 0.0590(7) Uani 1 1 d . . . . .
O2 O 0.9057(2) 1.05412(13) 0.13858(13) 0.0494(6) Uani 1 1 d . . . . .
O0AA O -0.23457(19) 0.99724(13) 0.45518(13) 0.0501(6) Uani 1 1 d . . . . .
N4 N 0.2209(3) 0.6107(2) 0.3488(2) 0.0771(11) Uani 1 1 d . . . . .
N1 N 0.8540(2) 0.63167(15) 0.40445(14) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.5741(2) 0.31828(13) 0.08804(15) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.9823(2) 0.19946(15) -0.02115(14) 0.0572(6) Uani 1 1 d . . . . .
N0AA N 0.5457(2) 0.90870(13) 0.21135(14) 0.0370(5) Uani 1 1 d . . . . .
O5 O 0.2166(2) 0.11993(15) 0.10991(15) 0.0595(7) Uani 1 1 d . . . . .
O6 O 0.8929(3) 0.29891(15) 0.24128(16) 0.0738(8) Uani 1 1 d . . . . .
N7 N 0.04561(19) 0.78482(14) 0.27575(13) 0.0342(5) Uani 1 1 d . . . . .
N8 N 0.1958(3) 0.40352(19) 0.1559(2) 0.0786(11) Uani 1 1 d . . . . .
O9 O 0.2529(2) 1.13473(15) 0.36508(15) 0.0639(7) Uani 1 1 d . . . . .
C1 C 1.2985(4) 0.7886(3) 0.6934(3) 0.0838(15) Uani 1 1 d . . . . .
H1A H 1.2355 0.7857 0.7191 0.126 Uiso 1 1 calc GR . . . .
H1B H 1.3678 0.8277 0.7291 0.126 Uiso 1 1 calc GR . . . .
H1C H 1.3262 0.7343 0.6702 0.126 Uiso 1 1 calc GR . . . .
C2 C 1.1517(3) 0.76685(18) 0.58326(17) 0.0411(7) Uani 1 1 d . . . . .
C3 C 1.0987(3) 0.6941(2) 0.57756(19) 0.0492(8) Uani 1 1 d . . . . .
H3 H 1.1299 0.6743 0.6134 0.059 Uiso 1 1 calc R . . . .
C4 C 1.0005(3) 0.65070(18) 0.51952(18) 0.0444(7) Uani 1 1 d . . . . .
H4 H 0.9637 0.6013 0.5161 0.053 Uiso 1 1 calc R . . . .
C5 C 0.9546(2) 0.67784(17) 0.46629(16) 0.0368(6) Uani 1 1 d . . . . .
C6 C 0.7436(2) 0.66696(17) 0.39956(15) 0.0339(6) Uani 1 1 d . . . . .
C7 C 0.6650(2) 0.64875(16) 0.33030(15) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.6860 0.6131 0.2856 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5563(2) 0.68406(16) 0.32879(14) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.4527(2) 0.67231(15) 0.26163(14) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.4095(2) 0.58032(15) 0.21956(14) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.4788(2) 0.52995(15) 0.16544(14) 0.0294(5) Uani 1 1 d . . . . .
C12 C 0.4914(2) 0.44787(16) 0.15169(16) 0.0337(6) Uani 1 1 d . . . . .
H12 H 0.4549 0.4246 0.1777 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5565(2) 0.39957(15) 0.10041(16) 0.0342(6) Uani 1 1 d . . . . .
C14 C 0.6772(2) 0.28431(16) 0.06048(17) 0.0360(6) Uani 1 1 d . . . . .
C15 C 0.6636(3) 0.20961(16) -0.00093(17) 0.0385(6) Uani 1 1 d . . . . .
H15 H 0.5851 0.1795 -0.0240 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7639(3) 0.17817(18) -0.02911(17) 0.0408(7) Uani 1 1 d . . . . .
H16 H 0.7544 0.1261 -0.0704 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8775(3) 0.22301(18) 0.00313(17) 0.0414(7) Uani 1 1 d . . . . .
C18 C 0.9777(4) 0.1191(3) -0.0766(2) 0.0728(12) Uani 1 1 d . . . . .
H18A H 0.9534 0.0796 -0.0592 0.109 Uiso 1 1 calc GR . . . .
H18B H 1.0585 0.1095 -0.0875 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.9181 0.1123 -0.1217 0.109 Uiso 1 1 calc GR . . . .
C19 C 0.8759(4) 1.0817(3) 0.0817(2) 0.0676(11) Uani 1 1 d . . . . .
H19A H 0.8360 1.0355 0.0347 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.9507 1.1042 0.0761 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.8204 1.1244 0.0952 0.101 Uiso 1 1 calc GR . . . .
C20 C 0.8112(3) 1.01978(16) 0.15325(17) 0.0372(6) Uani 1 1 d . . . . .
C21 C 0.8451(3) 0.98657(18) 0.20347(17) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.9292 0.9889 0.2251 0.048 Uiso 1 1 calc R . . . .
C22 C 0.7585(3) 0.95019(18) 0.22251(16) 0.0372(6) Uani 1 1 d . . . . .
H22 H 0.7832 0.9277 0.2571 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6363(2) 0.94637(15) 0.19160(15) 0.0319(6) Uani 1 1 d . . . . .
C24 C 0.5436(2) 0.82439(15) 0.19154(15) 0.0296(5) Uani 1 1 d . . . . .
C25 C 0.5865(2) 0.77331(15) 0.12981(15) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.6178 0.7960 0.1017 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5836(2) 0.69065(16) 0.10968(15) 0.0333(6) Uani 1 1 d . . . . .
H26 H 0.6132 0.6569 0.0676 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5377(2) 0.65458(15) 0.14982(14) 0.0284(5) Uani 1 1 d . . . . .
C28 C 0.5383(2) 0.56657(15) 0.13032(14) 0.0295(5) Uani 1 1 d . . . . .
C29 C 0.5989(3) 0.51636(17) 0.07717(16) 0.0353(6) Uani 1 1 d . . . . .
H29 H 0.6360 0.5391 0.0511 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6062(3) 0.43447(17) 0.06149(16) 0.0361(6) Uani 1 1 d . . . . .
H30 H 0.6456 0.4017 0.0238 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4850(3) 0.26707(16) 0.09441(17) 0.0367(6) Uani 1 1 d . . . . .
C32 C 0.3613(3) 0.26615(17) 0.06596(18) 0.0406(7) Uani 1 1 d . . . . .
H32 H 0.3362 0.3003 0.0419 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2745(3) 0.21676(18) 0.07189(18) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.1904 0.2172 0.0523 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3099(3) 0.16669(18) 0.10624(18) 0.0426(7) Uani 1 1 d . . . . .
C35 C 0.4330(3) 0.16465(19) 0.13384(19) 0.0471(8) Uani 1 1 d . . . . .
H35 H 0.4576 0.1288 0.1562 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5202(3) 0.21586(18) 0.12838(19) 0.0449(7) Uani 1 1 d . . . . .
H36 H 0.6043 0.2157 0.1481 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2437(4) 0.0831(3) 0.1589(3) 0.0770(13) Uani 1 1 d . . . . .
H37A H 0.2976 0.0403 0.1410 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.1679 0.0586 0.1615 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.2846 0.1247 0.2083 0.116 Uiso 1 1 calc GR . . . .
C38 C 0.7926(3) 0.32754(18) 0.09368(18) 0.0426(7) Uani 1 1 d . . . . .
H38 H 0.8032 0.3781 0.1368 0.051 Uiso 1 1 calc R . . . .
C39 C 0.8920(3) 0.29785(19) 0.06478(18) 0.0451(7) Uani 1 1 d . . . . .
H39 H 0.9701 0.3286 0.0871 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4956(2) 0.70581(15) 0.21187(14) 0.0275(5) Uani 1 1 d . . . . .
C41 C 0.4992(2) 0.78928(15) 0.23217(15) 0.0301(5) Uani 1 1 d . . . . .
H41 H 0.4708 0.8234 0.2746 0.036 Uiso 1 1 calc R . . . .
C42 C 0.3587(2) 0.72432(15) 0.29909(14) 0.0292(5) Uani 1 1 d . . . . .
C43 C 0.4035(2) 0.76310(17) 0.37599(15) 0.0335(6) Uani 1 1 d . . . . .
C44 C 0.5246(2) 0.73818(18) 0.39436(16) 0.0351(6) Uani 1 1 d . . . . .
C45 C 0.6039(3) 0.7573(2) 0.46195(16) 0.0433(7) Uani 1 1 d . . . . .
H45 H 0.5848 0.7948 0.5066 0.052 Uiso 1 1 calc R . . . .
C46 C 0.7113(3) 0.7211(2) 0.46371(16) 0.0423(7) Uani 1 1 d . . . . .
H46 H 0.7649 0.7336 0.5104 0.051 Uiso 1 1 calc R . . . .
C47 C 1.1046(3) 0.79514(18) 0.53053(16) 0.0391(6) Uani 1 1 d . . . . .
H47 H 1.1396 0.8452 0.5344 0.047 Uiso 1 1 calc R . . . .
C48 C 1.0072(3) 0.75039(18) 0.47268(17) 0.0393(6) Uani 1 1 d . . . . .
H48 H 0.9758 0.7699 0.4366 0.047 Uiso 1 1 calc R . . . .
C49 C 0.8618(3) 0.54763(18) 0.36064(16) 0.0379(6) Uani 1 1 d . . . . .
C50 C 0.9740(3) 0.5216(2) 0.34827(19) 0.0482(8) Uani 1 1 d . . . . .
H50 H 1.0433 0.5612 0.3672 0.058 Uiso 1 1 calc R . . . .
C51 C 0.9882(3) 0.4399(2) 0.3093(2) 0.0545(9) Uani 1 1 d . . . . .
H51 H 1.0666 0.4238 0.3027 0.065 Uiso 1 1 calc R . . . .
C52 C 0.8887(3) 0.3823(2) 0.28011(19) 0.0529(8) Uani 1 1 d . . . . .
C53 C 1.0124(5) 0.2722(3) 0.2393(3) 0.0994(17) Uani 1 1 d . . . . .
H53A H 1.0476 0.2892 0.2071 0.149 Uiso 1 1 calc GR . . . .
H53B H 1.0064 0.2123 0.2200 0.149 Uiso 1 1 calc GR . . . .
H53C H 1.0648 0.2970 0.2896 0.149 Uiso 1 1 calc GR . . . .
C54 C 0.7749(3) 0.4062(2) 0.2897(2) 0.0574(9) Uani 1 1 d . . . . .
H54 H 0.7054 0.3666 0.2687 0.069 Uiso 1 1 calc R . . . .
C55 C 0.7623(3) 0.4887(2) 0.33042(19) 0.0480(8) Uani 1 1 d . . . . .
H55 H 0.6840 0.5047 0.3375 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3304(2) 0.81066(18) 0.41941(16) 0.0380(6) Uani 1 1 d . . . . .
H56 H 0.3596 0.8378 0.4717 0.046 Uiso 1 1 calc R . . . .
C57 C 0.2135(2) 0.81906(18) 0.38671(16) 0.0363(6) Uani 1 1 d . . . . .
H57 H 0.1634 0.8521 0.4173 0.044 Uiso 1 1 calc R . . . .
C58 C 0.1675(2) 0.78035(16) 0.31021(15) 0.0320(6) Uani 1 1 d . . . . .
C59 C -0.0307(2) 0.83714(16) 0.31852(15) 0.0313(5) Uani 1 1 d . . . . .
C60 C 0.0089(2) 0.92068(17) 0.36202(17) 0.0371(6) Uani 1 1 d . . . . .
H60 H 0.0851 0.9423 0.3607 0.045 Uiso 1 1 calc R . . . .
C61 C -0.0605(2) 0.97200(17) 0.40656(17) 0.0367(6) Uani 1 1 d . . . . .
H61 H -0.0313 1.0282 0.4363 0.044 Uiso 1 1 calc R . . . .
C62 C -0.1730(2) 0.94158(17) 0.40804(16) 0.0349(6) Uani 1 1 d . . . . .
C63 C -0.2158(2) 0.85998(17) 0.36354(15) 0.0351(6) Uani 1 1 d . . . . .
H63 H -0.2937 0.8391 0.3633 0.042 Uiso 1 1 calc R . . . .
C64 C -0.1443(2) 0.80829(16) 0.31888(15) 0.0324(6) Uani 1 1 d . . . . .
H64 H -0.1744 0.7524 0.2883 0.039 Uiso 1 1 calc R . . . .
C65 C -0.3449(4) 0.9662(2) 0.4624(3) 0.0732(13) Uani 1 1 d . . . . .
H65A H -0.4052 0.9458 0.4150 0.110 Uiso 1 1 calc GR . . . .
H65B H -0.3765 1.0100 0.5005 0.110 Uiso 1 1 calc GR . . . .
H65C H -0.3291 0.9212 0.4769 0.110 Uiso 1 1 calc GR . . . .
C66 C -0.0108(2) 0.71193(18) 0.21109(16) 0.0366(6) Uani 1 1 d . . . . .
C67 C -0.0462(3) 0.7136(2) 0.14369(18) 0.0496(8) Uani 1 1 d . . . . .
H67 H -0.0405 0.7640 0.1399 0.059 Uiso 1 1 calc R . . . .
C68 C -0.0918(3) 0.6393(3) 0.07918(18) 0.0599(10) Uani 1 1 d . . . . .
H68 H -0.1160 0.6393 0.0318 0.072 Uiso 1 1 calc R . . . .
C69 C -0.1002(3) 0.5669(2) 0.08671(19) 0.0536(9) Uani 1 1 d . . . . .
C70 C -0.0664(3) 0.5660(2) 0.1538(2) 0.0550(9) Uani 1 1 d . . . . .
H70 H -0.0726 0.5157 0.1579 0.066 Uiso 1 1 calc R . . . .
C71 C -0.0227(3) 0.63823(19) 0.21659(18) 0.0432(7) Uani 1 1 d . . . . .
H71 H -0.0008 0.6375 0.2638 0.052 Uiso 1 1 calc R . . . .
O72 O -0.1379(3) 0.49101(19) 0.02746(16) 0.0828(9) Uani 1 1 d . . . . .
C73 C -0.1804(4) 0.4862(4) -0.0432(2) 0.0976(18) Uani 1 1 d . . . . .
H73A H -0.2144 0.4297 -0.0776 0.146 Uiso 1 1 calc GR . . . .
H73B H -0.1128 0.5024 -0.0596 0.146 Uiso 1 1 calc GR . . . .
H73C H -0.2441 0.5230 -0.0424 0.146 Uiso 1 1 calc GR . . . .
C74 C 0.2441(2) 0.73433(16) 0.26544(15) 0.0318(6) Uani 1 1 d . . . . .
H74 H 0.2176 0.7105 0.2129 0.038 Uiso 1 1 calc R . . . .
C75 C 0.3165(3) 0.54655(17) 0.23502(18) 0.0396(7) Uani 1 1 d . . . . .
C76 C 0.2648(3) 0.58713(19) 0.2984(2) 0.0511(8) Uani 1 1 d . . . . .
C77 C 0.2559(3) 0.4644(2) 0.1897(2) 0.0517(9) Uani 1 1 d . . . . .
C78 C 0.4697(2) 0.96084(17) 0.25322(16) 0.0344(6) Uani 1 1 d . . . . .
C79 C 0.5168(3) 1.04158(18) 0.30455(17) 0.0417(7) Uani 1 1 d . . . . .
H79 H 0.6013 1.0583 0.3143 0.050 Uiso 1 1 calc R . . . .
C80 C 0.4423(3) 1.09679(19) 0.34084(18) 0.0478(8) Uani 1 1 d . . . . .
H80 H 0.4756 1.1513 0.3747 0.057 Uiso 1 1 calc R . . . .
C81 C 0.3204(3) 1.07343(19) 0.32835(17) 0.0434(7) Uani 1 1 d . . . . .
C82 C 0.1261(3) 1.1186(2) 0.3469(3) 0.0659(11) Uani 1 1 d . . . . .
H82A H 0.0947 1.1056 0.2943 0.099 Uiso 1 1 calc GR . . . .
H82B H 0.0908 1.1670 0.3774 0.099 Uiso 1 1 calc GR . . . .
H82C H 0.1035 1.0719 0.3560 0.099 Uiso 1 1 calc GR . . . .
C83 C 0.2714(3) 0.99326(18) 0.28142(16) 0.0393(6) Uani 1 1 d . . . . .
H83 H 0.1880 0.9764 0.2752 0.047 Uiso 1 1 calc R . . . .
C84 C 0.3472(3) 0.93709(18) 0.24300(17) 0.0388(6) Uani 1 1 d . . . . .
H84 H 0.3139 0.8824 0.2098 0.047 Uiso 1 1 calc R . . . .
C85 C 0.6023(3) 0.97886(18) 0.14058(17) 0.0400(7) Uani 1 1 d . . . . .
H85 H 0.5182 0.9758 0.1185 0.048 Uiso 1 1 calc R . . . .
C86 C 0.6891(3) 1.01574(18) 0.12140(18) 0.0419(7) Uani 1 1 d . . . . .
H86 H 0.6648 1.0380 0.0866 0.050 Uiso 1 1 calc R . . . .
C2AA C 0.3043(8) 0.4147(6) 0.4282(5) 0.155(3) Uiso 1 1 d . . . . .
H2AA H 0.2539 0.4142 0.4600 0.187 Uiso 1 1 calc R . . . .
C0AA C 0.3826(9) 0.3289(6) 0.3141(6) 0.169(3) Uiso 1 1 d . . . . .
H0AA H 0.3793 0.2793 0.2709 0.203 Uiso 1 1 calc R . . . .
C5AA C 0.4322(10) 0.3994(7) 0.3233(6) 0.192(4) Uiso 1 1 d . . . . .
H5AA H 0.4789 0.3984 0.2892 0.230 Uiso 1 1 calc R . . . .
C4AA C 0.4219(10) 0.4794(7) 0.3815(6) 0.197(4) Uiso 1 1 d . . . . .
H4AA H 0.4653 0.5270 0.3855 0.236 Uiso 1 1 calc R . . . .
C1AA C 0.3357(13) 0.3330(10) 0.3724(9) 0.253(6) Uiso 1 1 d . . . . .
H1AA H 0.3224 0.2844 0.3784 0.304 Uiso 1 1 calc R . . . .
C3AA C 0.3470(13) 0.4873(9) 0.4328(8) 0.234(5) Uiso 1 1 d . . . . .
C6AA C 0.3618(17) 0.5890(11) 0.5033(11) 0.349(10) Uiso 1 1 d . . . . .
H6AA H 0.3103 0.5915 0.5373 0.523 Uiso 1 1 calc GR . . . .
H6AB H 0.3360 0.6263 0.4807 0.523 Uiso 1 1 calc GR . . . .
H6AC H 0.4473 0.6054 0.5309 0.523 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 O1 C1 116.8(3) . . ?
C20 O2 C19 117.3(3) . . ?
C62 O0AA C65 116.8(2) . . ?
C6 N1 C5 118.1(2) . . ?
C6 N1 C49 122.1(2) . . ?
C49 N1 C5 118.6(2) . . ?
C13 N2 C14 118.6(2) . . ?
C13 N2 C31 121.5(2) . . ?
C31 N2 C14 119.5(2) . . ?
C17 O3 C18 117.6(3) . . ?
C24 N0AA C23 118.1(2) . . ?
C24 N0AA C78 124.9(2) . . ?
C78 N0AA C23 116.9(2) . . ?
C34 O5 C37 117.8(3) . . ?
C52 O6 C53 116.1(3) . . ?
C58 N7 C66 115.1(2) . . ?
C59 N7 C58 120.3(2) . . ?
C59 N7 C66 118.4(2) . . ?
C81 O9 C82 118.5(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.2(3) . . ?
O1 C2 C47 115.3(3) . . ?
C3 C2 C47 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 N1 121.4(3) . . ?
C48 C5 N1 119.8(3) . . ?
C48 C5 C4 118.8(3) . . ?
N1 C6 C7 120.9(2) . . ?
C46 C6 N1 120.0(2) . . ?
C46 C6 C7 119.1(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C9 129.1(2) . . ?
C7 C8 C44 121.6(2) . . ?
C44 C8 C9 109.2(2) . . ?
C10 C9 C8 107.3(2) . . ?
C40 C9 C8 111.33(19) . . ?
C40 C9 C10 111.6(2) . . ?
C42 C9 C8 101.9(2) . . ?
C42 C9 C10 114.0(2) . . ?
C42 C9 C40 110.3(2) . . ?
C11 C10 C9 116.7(2) . . ?
C75 C10 C9 121.2(2) . . ?
C75 C10 C11 122.0(2) . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 C28 119.9(2) . . ?
C28 C11 C10 119.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 N2 122.0(2) . . ?
C30 C13 N2 119.7(2) . . ?
C30 C13 C12 118.2(2) . . ?
C15 C14 N2 120.8(2) . . ?
C15 C14 C38 119.0(3) . . ?
C38 C14 N2 120.1(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
O3 C17 C16 125.0(3) . . ?
O3 C17 C39 114.9(3) . . ?
C16 C17 C39 120.0(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C21 115.4(3) . . ?
O2 C20 C86 125.0(3) . . ?
C86 C20 C21 119.6(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 N0AA 120.4(3) . . ?
C22 C23 C85 119.0(2) . . ?
C85 C23 N0AA 120.6(2) . . ?
C25 C24 N0AA 120.0(2) . . ?
C41 C24 N0AA 121.5(2) . . ?
C41 C24 C25 118.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 122.0(2) . . ?
C40 C27 C26 118.0(2) . . ?
C40 C27 C28 119.9(2) . . ?
C11 C28 C27 120.9(2) . . ?
C29 C28 C11 117.7(2) . . ?
C29 C28 C27 121.4(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C13 C30 H30 119.7 . . ?
C29 C30 C13 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 N2 121.0(3) . . ?
C36 C31 N2 120.5(3) . . ?
C36 C31 C32 118.5(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
O5 C34 C35 124.0(3) . . ?
C33 C34 O5 115.6(3) . . ?
C33 C34 C35 120.4(3) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C38 H38 119.6 . . ?
C39 C38 C14 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C17 C39 H39 120.1 . . ?
C38 C39 C17 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C27 C40 C9 121.2(2) . . ?
C41 C40 C9 118.5(2) . . ?
C41 C40 C27 120.2(2) . . ?
C24 C41 H41 119.3 . . ?
C40 C41 C24 121.4(2) . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C9 110.5(2) . . ?
C74 C42 C9 127.6(2) . . ?
C74 C42 C43 122.0(2) . . ?
C42 C43 C44 108.8(2) . . ?
C56 C43 C42 119.0(2) . . ?
C56 C43 C44 132.0(3) . . ?
C8 C44 C43 109.5(2) . . ?
C45 C44 C8 119.4(3) . . ?
C45 C44 C43 131.0(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 H45 120.5 . . ?
C6 C46 H46 118.9 . . ?
C45 C46 C6 122.3(3) . . ?
C45 C46 H46 118.9 . . ?
C2 C47 H47 120.1 . . ?
C48 C47 C2 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C5 C48 C47 121.0(3) . . ?
C5 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 N1 119.5(3) . . ?
C55 C49 N1 123.0(3) . . ?
C55 C49 C50 117.4(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(3) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 O6 124.5(3) . . ?
C51 C52 C54 119.9(3) . . ?
C54 C52 O6 115.7(3) . . ?
O6 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
O6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54 120.1 . . ?
C52 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C49 C55 C54 121.2(3) . . ?
C49 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C43 C56 H56 120.1 . . ?
C43 C56 C57 119.8(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 N7 122.7(2) . . ?
C57 C58 C74 118.5(2) . . ?
C74 C58 N7 118.8(2) . . ?
C60 C59 N7 120.0(2) . . ?
C64 C59 N7 122.0(2) . . ?
C64 C59 C60 118.0(2) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(2) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
O0AA C62 C61 115.7(2) . . ?
O0AA C62 C63 124.7(2) . . ?
C63 C62 C61 119.6(2) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(2) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 121.1(2) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
O0AA C65 H65A 109.5 . . ?
O0AA C65 H65B 109.5 . . ?
O0AA C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N7 120.5(3) . . ?
C67 C66 C71 119.9(3) . . ?
C71 C66 N7 119.5(3) . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.8(3) . . ?
C69 C68 H68 120.6 . . ?
C70 C69 C68 121.2(3) . . ?
C70 C69 O72 115.3(4) . . ?
O72 C69 C68 123.5(4) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(4) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 119.8 . . ?
C70 C71 C66 120.5(3) . . ?
C70 C71 H71 119.8 . . ?
C69 O72 C73 119.4(4) . . ?
O72 C73 H73A 109.5 . . ?
O72 C73 H73B 109.5 . . ?
O72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C42 C74 C58 118.9(2) . . ?
C42 C74 H74 120.6 . . ?
C58 C74 H74 120.6 . . ?
C10 C75 C76 125.1(3) . . ?
C10 C75 C77 124.4(3) . . ?
C76 C75 C77 110.5(2) . . ?
N4 C76 C75 172.0(3) . . ?
N8 C77 C75 171.9(3) . . ?
C79 C78 N0AA 119.4(2) . . ?
C84 C78 N0AA 122.4(3) . . ?
C84 C78 C79 118.1(2) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.1(3) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.9 . . ?
O9 C81 C83 123.9(3) . . ?
C80 C81 O9 115.5(3) . . ?
C80 C81 C83 120.6(3) . . ?
O9 C82 H82A 109.5 . . ?
O9 C82 H82B 109.5 . . ?
O9 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83 120.5 . . ?
C81 C83 C84 119.0(3) . . ?
C84 C83 H83 120.5 . . ?
C78 C84 C83 120.8(3) . . ?
C78 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C23 C85 H85 119.5 . . ?
C86 C85 C23 121.0(3) . . ?
C86 C85 H85 119.5 . . ?
C20 C86 C85 119.4(3) . . ?
C20 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C1AA C2AA H2AA 119.3 . . ?
C3AA C2AA H2AA 119.3 . . ?
C3AA C2AA C1AA 121.3(12) . . ?
C5AA C0AA H0AA 123.0 . . ?
C5AA C0AA C1AA 114.0(12) . . ?
C1AA C0AA H0AA 123.0 . . ?
C0AA C5AA H5AA 117.2 . . ?
C0AA C5AA C4AA 125.6(12) . . ?
C4AA C5AA H5AA 117.2 . . ?
C5AA C4AA H4AA 119.5 . . ?
C3AA C4AA C5AA 121.1(12) . . ?
C3AA C4AA H4AA 119.5 . . ?
C2AA C1AA H1AA 119.4 . . ?
C0AA C1AA C2AA 121.3(13) . . ?
C0AA C1AA H1AA 119.4 . . ?
C2AA C3AA C4AA 113.7(13) . . ?
C2AA C3AA C6AA 132.0(13) . . ?
C4AA C3AA C6AA 112.1(13) . . ?
C3AA C6AA H6AA 109.5 . . ?
C3AA C6AA H6AB 109.5 . . ?
C3AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 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
O1 C1 1.423(5) . ?
O1 C2 1.366(3) . ?
O2 C19 1.428(4) . ?
O2 C20 1.373(3) . ?
O0AA C62 1.376(3) . ?
O0AA C65 1.419(4) . ?
N4 C76 1.154(4) . ?
N1 C5 1.442(3) . ?
N1 C6 1.405(3) . ?
N1 C49 1.417(4) . ?
N2 C13 1.405(3) . ?
N2 C14 1.425(3) . ?
N2 C31 1.421(3) . ?
O3 C17 1.375(3) . ?
O3 C18 1.410(4) . ?
N0AA C23 1.434(3) . ?
N0AA C24 1.401(3) . ?
N0AA C78 1.411(3) . ?
O5 C34 1.377(3) . ?
O5 C37 1.404(4) . ?
O6 C52 1.383(4) . ?
O6 C53 1.435(6) . ?
N7 C58 1.425(3) . ?
N7 C59 1.423(3) . ?
N7 C66 1.435(3) . ?
N8 C77 1.140(4) . ?
O9 C81 1.385(4) . ?
O9 C82 1.394(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(4) . ?
C2 C47 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C48 1.378(4) . ?
C6 C7 1.406(4) . ?
C6 C46 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C8 C9 1.541(4) . ?
C8 C44 1.408(4) . ?
C9 C10 1.533(3) . ?
C9 C40 1.532(4) . ?
C9 C42 1.529(3) . ?
C10 C11 1.477(4) . ?
C10 C75 1.363(4) . ?
C11 C12 1.403(4) . ?
C11 C28 1.412(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(4) . ?
C13 C30 1.394(4) . ?
C14 C15 1.383(4) . ?
C14 C38 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 C39 1.386(4) . ?
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 C21 1.384(4) . ?
C20 C86 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 C85 1.389(4) . ?
C24 C25 1.399(4) . ?
C24 C41 1.396(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(4) . ?
C27 C28 1.468(3) . ?
C27 C40 1.399(4) . ?
C28 C29 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 C74 1.381(4) . ?
C43 C44 1.463(4) . ?
C43 C56 1.369(4) . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C55 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(5) . ?
C52 C54 1.381(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.393(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(4) . ?
C58 C74 1.404(3) . ?
C59 C60 1.402(4) . ?
C59 C64 1.380(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 C63 1.383(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.364(4) . ?
C66 C71 1.390(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.423(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(6) . ?
C69 C70 1.352(5) . ?
C69 O72 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(4) . ?
C71 H71 0.9500 . ?
O72 C73 1.389(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 C76 1.439(4) . ?
C75 C77 1.447(4) . ?
C78 C79 1.407(4) . ?
C78 C84 1.387(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.377(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.372(4) . ?
C81 C83 1.387(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.413(4) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.386(4) . ?
C86 H86 0.9500 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.538(15) . ?
C2AA C3AA 1.351(14) . ?
C0AA H0AA 0.9500 . ?
C0AA C5AA 1.309(12) . ?
C0AA C1AA 1.375(15) . ?
C5AA H5AA 0.9500 . ?
C5AA C4AA 1.460(13) . ?
C4AA H4AA 0.9500 . ?
C4AA C3AA 1.440(15) . ?
C1AA H1AA 0.9500 . ?
C3AA C6AA 1.775(19) . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 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
O1 C2 C3 C4 -179.8(3) . . . . ?
O1 C2 C47 C48 179.2(3) . . . . ?
O2 C20 C21 C22 -179.8(3) . . . . ?
O2 C20 C86 C85 179.6(3) . . . . ?
O0AA C62 C63 C64 -178.6(3) . . . . ?
N1 C5 C48 C47 -179.0(3) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
N1 C6 C46 C45 -179.9(3) . . . . ?
N1 C49 C50 C51 176.6(3) . . . . ?
N1 C49 C55 C54 -177.8(3) . . . . ?
N2 C13 C30 C29 -174.6(3) . . . . ?
N2 C14 C15 C16 177.7(3) . . . . ?
N2 C14 C38 C39 -175.9(3) . . . . ?
N2 C31 C32 C33 180.0(3) . . . . ?
N2 C31 C36 C35 -179.1(3) . . . . ?
O3 C17 C39 C38 179.8(3) . . . . ?
N0AA C23 C85 C86 179.7(3) . . . . ?
N0AA C24 C25 C26 -179.4(2) . . . . ?
N0AA C24 C41 C40 179.1(2) . . . . ?
N0AA C78 C79 C80 173.3(3) . . . . ?
N0AA C78 C84 C83 -174.6(3) . . . . ?
O5 C34 C35 C36 -178.8(3) . . . . ?
O6 C52 C54 C55 177.7(3) . . . . ?
N7 C58 C74 C42 -174.7(2) . . . . ?
N7 C59 C60 C61 -177.0(3) . . . . ?
N7 C59 C64 C63 177.4(3) . . . . ?
N7 C66 C67 C68 174.3(3) . . . . ?
N7 C66 C71 C70 -174.0(3) . . . . ?
O9 C81 C83 C84 175.8(3) . . . . ?
C1 O1 C2 C3 -0.9(5) . . . . ?
C1 O1 C2 C47 179.0(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C47 C48 C5 0.4(5) . . . . ?
C3 C2 C47 C48 -0.9(5) . . . . ?
C3 C4 C5 N1 178.4(3) . . . . ?
C3 C4 C5 C48 -1.2(5) . . . . ?
C4 C5 C48 C47 0.6(5) . . . . ?
C5 N1 C6 C7 150.0(3) . . . . ?
C5 N1 C6 C46 -29.6(4) . . . . ?
C5 N1 C49 C50 -34.9(4) . . . . ?
C5 N1 C49 C55 143.5(3) . . . . ?
C6 N1 C5 C4 114.9(3) . . . . ?
C6 N1 C5 C48 -65.5(4) . . . . ?
C6 N1 C49 C50 158.4(3) . . . . ?
C6 N1 C49 C55 -23.2(5) . . . . ?
C6 C7 C8 C9 -177.6(2) . . . . ?
C6 C7 C8 C44 1.1(4) . . . . ?
C7 C6 C46 C45 0.5(5) . . . . ?
C7 C8 C9 C10 56.8(3) . . . . ?
C7 C8 C9 C40 -65.7(3) . . . . ?
C7 C8 C9 C42 176.8(3) . . . . ?
C7 C8 C44 C43 -177.8(2) . . . . ?
C7 C8 C44 C45 0.5(4) . . . . ?
C8 C9 C10 C11 -84.7(3) . . . . ?
C8 C9 C10 C75 91.4(3) . . . . ?
C8 C9 C40 C27 95.0(3) . . . . ?
C8 C9 C40 C41 -81.0(3) . . . . ?
C8 C9 C42 C43 2.3(3) . . . . ?
C8 C9 C42 C74 -177.6(3) . . . . ?
C8 C44 C45 C46 -1.7(5) . . . . ?
C9 C8 C44 C43 1.1(3) . . . . ?
C9 C8 C44 C45 179.4(3) . . . . ?
C9 C10 C11 C12 148.3(2) . . . . ?
C9 C10 C11 C28 -28.3(3) . . . . ?
C9 C10 C75 C76 -11.7(5) . . . . ?
C9 C10 C75 C77 168.3(3) . . . . ?
C9 C40 C41 C24 176.5(2) . . . . ?
C9 C42 C43 C44 -1.8(3) . . . . ?
C9 C42 C43 C56 -178.1(2) . . . . ?
C9 C42 C74 C58 175.5(2) . . . . ?
C10 C9 C40 C27 -24.8(3) . . . . ?
C10 C9 C40 C41 159.1(2) . . . . ?
C10 C9 C42 C43 117.5(2) . . . . ?
C10 C9 C42 C74 -62.4(3) . . . . ?
C10 C11 C12 C13 179.9(2) . . . . ?
C10 C11 C28 C27 3.3(4) . . . . ?
C10 C11 C28 C29 -177.4(2) . . . . ?
C11 C10 C75 C76 164.2(3) . . . . ?
C11 C10 C75 C77 -15.7(5) . . . . ?
C11 C12 C13 N2 177.5(3) . . . . ?
C11 C12 C13 C30 -1.8(4) . . . . ?
C11 C28 C29 C30 -3.2(4) . . . . ?
C12 C11 C28 C27 -173.3(2) . . . . ?
C12 C11 C28 C29 6.0(4) . . . . ?
C12 C13 C30 C29 4.7(4) . . . . ?
C13 N2 C14 C15 -128.9(3) . . . . ?
C13 N2 C14 C38 48.9(4) . . . . ?
C13 N2 C31 C32 42.4(4) . . . . ?
C13 N2 C31 C36 -138.5(3) . . . . ?
C14 N2 C13 C12 -154.8(3) . . . . ?
C14 N2 C13 C30 24.5(4) . . . . ?
C14 N2 C31 C32 -130.4(3) . . . . ?
C14 N2 C31 C36 48.6(4) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C14 C38 C39 C17 -1.8(5) . . . . ?
C15 C14 C38 C39 1.9(5) . . . . ?
C15 C16 C17 O3 -178.0(3) . . . . ?
C15 C16 C17 C39 2.0(5) . . . . ?
C16 C17 C39 C38 -0.2(5) . . . . ?
C18 O3 C17 C16 -9.0(5) . . . . ?
C18 O3 C17 C39 171.0(3) . . . . ?
C19 O2 C20 C21 173.9(3) . . . . ?
C19 O2 C20 C86 -5.3(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C20 C86 C85 0.4(4) . . . . ?
C21 C22 C23 N0AA -179.9(3) . . . . ?
C21 C22 C23 C85 0.7(4) . . . . ?
C22 C23 C85 C86 -0.9(4) . . . . ?
C23 N0AA C24 C25 -27.4(4) . . . . ?
C23 N0AA C24 C41 152.7(3) . . . . ?
C23 N0AA C78 C79 -32.9(4) . . . . ?
C23 N0AA C78 C84 143.5(3) . . . . ?
C23 C85 C86 C20 0.3(5) . . . . ?
C24 N0AA C23 C22 -65.2(4) . . . . ?
C24 N0AA C23 C85 114.2(3) . . . . ?
C24 N0AA C78 C79 143.4(3) . . . . ?
C24 N0AA C78 C84 -40.2(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C24 C41 C40 -0.9(4) . . . . ?
C25 C26 C27 C28 -177.7(2) . . . . ?
C25 C26 C27 C40 -0.5(4) . . . . ?
C26 C27 C28 C11 -172.3(2) . . . . ?
C26 C27 C28 C29 8.5(4) . . . . ?
C26 C27 C40 C9 -175.7(2) . . . . ?
C26 C27 C40 C41 0.3(4) . . . . ?
C27 C28 C29 C30 176.1(3) . . . . ?
C27 C40 C41 C24 0.4(4) . . . . ?
C28 C11 C12 C13 -3.6(4) . . . . ?
C28 C27 C40 C9 1.6(4) . . . . ?
C28 C27 C40 C41 177.5(2) . . . . ?
C28 C29 C30 C13 -2.2(4) . . . . ?
C31 N2 C13 C12 32.3(4) . . . . ?
C31 N2 C13 C30 -148.4(3) . . . . ?
C31 N2 C14 C15 44.2(4) . . . . ?
C31 N2 C14 C38 -138.1(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C32 C33 C34 O5 179.6(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 2.0(5) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
C37 O5 C34 C33 -165.1(4) . . . . ?
C37 O5 C34 C35 15.6(5) . . . . ?
C38 C14 C15 C16 0.0(5) . . . . ?
C40 C9 C10 C11 37.5(3) . . . . ?
C40 C9 C10 C75 -146.4(3) . . . . ?
C40 C9 C42 C43 -116.0(2) . . . . ?
C40 C9 C42 C74 64.1(3) . . . . ?
C40 C27 C28 C11 10.6(4) . . . . ?
C40 C27 C28 C29 -168.7(2) . . . . ?
C41 C24 C25 C26 0.6(4) . . . . ?
C42 C9 C10 C11 163.3(2) . . . . ?
C42 C9 C10 C75 -20.6(4) . . . . ?
C42 C9 C40 C27 -152.6(2) . . . . ?
C42 C9 C40 C41 31.4(3) . . . . ?
C42 C43 C44 C8 0.4(3) . . . . ?
C42 C43 C44 C45 -177.7(3) . . . . ?
C42 C43 C56 C57 0.5(4) . . . . ?
C43 C42 C74 C58 -4.4(4) . . . . ?
C43 C44 C45 C46 176.3(3) . . . . ?
C43 C56 C57 C58 -0.1(4) . . . . ?
C44 C8 C9 C10 -122.0(2) . . . . ?
C44 C8 C9 C40 115.5(2) . . . . ?
C44 C8 C9 C42 -2.0(3) . . . . ?
C44 C43 C56 C57 -174.8(3) . . . . ?
C44 C45 C46 C6 1.1(5) . . . . ?
C46 C6 C7 C8 -1.6(4) . . . . ?
C47 C2 C3 C4 0.3(5) . . . . ?
C49 N1 C5 C4 -52.3(4) . . . . ?
C49 N1 C5 C48 127.3(3) . . . . ?
C49 N1 C6 C7 -43.3(4) . . . . ?
C49 N1 C6 C46 137.1(3) . . . . ?
C49 C50 C51 C52 1.5(6) . . . . ?
C50 C49 C55 C54 0.6(5) . . . . ?
C50 C51 C52 O6 -178.9(3) . . . . ?
C50 C51 C52 C54 0.2(6) . . . . ?
C51 C52 C54 C55 -1.4(6) . . . . ?
C52 C54 C55 C49 1.0(5) . . . . ?
C53 O6 C52 C51 7.0(6) . . . . ?
C53 O6 C52 C54 -172.1(4) . . . . ?
C55 C49 C50 C51 -1.9(5) . . . . ?
C56 C43 C44 C8 176.0(3) . . . . ?
C56 C43 C44 C45 -2.1(6) . . . . ?
C56 C57 C58 N7 176.8(3) . . . . ?
C56 C57 C58 C74 -2.5(4) . . . . ?
C57 C58 C74 C42 4.6(4) . . . . ?
C58 N7 C59 C60 54.4(4) . . . . ?
C58 N7 C59 C64 -125.5(3) . . . . ?
C58 N7 C66 C67 -117.7(3) . . . . ?
C58 N7 C66 C71 58.5(3) . . . . ?
C59 N7 C58 C57 6.8(4) . . . . ?
C59 N7 C58 C74 -173.9(2) . . . . ?
C59 N7 C66 C67 89.9(3) . . . . ?
C59 N7 C66 C71 -93.8(3) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C59 C64 C63 -2.5(4) . . . . ?
C60 C61 C62 O0AA 178.9(3) . . . . ?
C60 C61 C62 C63 -1.2(4) . . . . ?
C61 C62 C63 C64 1.6(4) . . . . ?
C62 C63 C64 C59 0.3(4) . . . . ?
C64 C59 C60 C61 3.0(4) . . . . ?
C65 O0AA C62 C61 -174.8(3) . . . . ?
C65 O0AA C62 C63 5.4(5) . . . . ?
C66 N7 C58 C57 -144.9(3) . . . . ?
C66 N7 C58 C74 34.3(3) . . . . ?
C66 N7 C59 C60 -154.7(3) . . . . ?
C66 N7 C59 C64 25.3(4) . . . . ?
C66 C67 C68 C69 0.7(5) . . . . ?
C67 C66 C71 C70 2.3(4) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C67 C68 C69 O72 -177.0(3) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C68 C69 O72 C73 -6.0(5) . . . . ?
C69 C70 C71 C66 -1.4(5) . . . . ?
C70 C69 O72 C73 176.6(3) . . . . ?
C71 C66 C67 C68 -1.9(4) . . . . ?
O72 C69 C70 C71 177.6(3) . . . . ?
C74 C42 C43 C44 178.1(2) . . . . ?
C74 C42 C43 C56 1.8(4) . . . . ?
C75 C10 C11 C12 -27.8(4) . . . . ?
C75 C10 C11 C28 155.6(3) . . . . ?
C78 N0AA C23 C22 111.3(3) . . . . ?
C78 N0AA C23 C85 -69.3(3) . . . . ?
C78 N0AA C24 C25 156.4(3) . . . . ?
C78 N0AA C24 C41 -23.5(4) . . . . ?
C78 C79 C80 C81 1.1(5) . . . . ?
C79 C78 C84 C83 1.9(4) . . . . ?
C79 C80 C81 O9 -177.1(3) . . . . ?
C79 C80 C81 C83 2.6(5) . . . . ?
C80 C81 C83 C84 -3.9(5) . . . . ?
C81 C83 C84 C78 1.6(5) . . . . ?
C82 O9 C81 C80 170.9(3) . . . . ?
C82 O9 C81 C83 -8.8(5) . . . . ?
C84 C78 C79 C80 -3.3(5) . . . . ?
C86 C20 C21 C22 -0.6(4) . . . . ?
C0AA C5AA C4AA C3AA -3.8(19) . . . . ?
C5AA C0AA C1AA C2AA 20.2(18) . . . . ?
C5AA C4AA C3AA C2AA 8.9(18) . . . . ?
C5AA C4AA C3AA C6AA 174.2(11) . . . . ?
C1AA C2AA C3AA C4AA 0.2(18) . . . . ?
C1AA C2AA C3AA C6AA -161.4(14) . . . . ?
C1AA C0AA C5AA C4AA -11.2(18) . . . . ?
C3AA C2AA C1AA C0AA -15.7(19) . . . . ?
