#------------------------------------------------------------------------------
#$Date: 2026-03-27 00:06:30 +0100 (Fri 27 de Mar de 2026) $
#$Revision: 305187 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/56/7135670.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_7135670
loop_
_publ_author_name
'Yu, Qi'
'Zhao, Jinghan'
'Xiao, Zuo'
'Wang, Yu'
'Jin, Ke'
'Huang, Kaige'
'Zuo, Chuantian'
'Zhu, Lingyun'
'Du, Wenna'
'Yue, Shizhong'
'Wang, Zhijie'
'Liu, Xinfeng'
'Ding, Liming'
_publ_section_title
;
 Chiral carbon nanorings with strong chiral luminescent and second
 harmonic generation properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D6CC00720A
_journal_year                    2026
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C174 H192 N6 O6'
_chemical_formula_sum            'C174 H192 N6 O6'
_chemical_formula_weight         2463.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2026-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2026-03-13 deposited with the CCDC.	2026-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.2518(13)
_cell_length_b                   14.1018(6)
_cell_length_c                   26.9540(12)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      53.838
_cell_measurement_theta_min      2.990
_cell_volume                     11118.6(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            90876
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.013
_diffrn_reflns_theta_min         3.788
_diffrn_source_current           3.57
_diffrn_source_power             0.249543
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.736
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 7422 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.64(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         20069
_refine_ls_number_restraints     1969
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0659
_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)+(0.1617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                17953
_reflns_number_total             20069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00720a2.cif
_cod_data_source_block           250712_20250621
_cod_database_code               7135670
_shelx_shelxl_version_number     2018/3
_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_max   0.961
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C64
 1.53 with sigma of 0.01
 C80B-C64 = C80A-C64 = C86A-C80A
 1.53 with sigma of 0.01
 C86B-C80B
 1.53 with sigma of 0.01
 C85-C74
 1.53 with sigma of 0.01
 C85A-C74
 1.53 with sigma of 0.01
 C81-C75
 1.53 with sigma of 0.01
 C81A-C75
 1.53 with sigma of 0.01
 C78-C83 \\sim C78-C83A
 with sigma of 0.02
 C74-C85 \\sim C74-C85A
 with sigma of 0.02
 C75-C81 \\sim C75-C81A
 with sigma of 0.02
3. Rigid bond restraints
 C69, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within -3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within -3A
C80A \\sim C86A: within 1.8A with sigma of 0.001 and sigma for terminal atoms
of 0.002 within 1.8A
C80B: within 2.1A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2.1A
Uanis(C80B) = Uanis(C80A)
Uanis(C80A) = Uanis(C86A)
Uanis(C86A) = Uanis(C86B)
5. Others
 Sof(H78C)=Sof(H78D)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(H78A)=Sof(H78B)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(1)
 Sof(H75C)=Sof(H75D)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=1-FVAR(2)
 Sof(H75A)=Sof(H75B)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(2)
 Fixed Sof: H64C(0.5) H64D(0.5) H64A(0.5) H64B(0.5) H74B(0.5) H74A(0.5)
 H74D(0.5) H74C(0.5) C80B(0.5) H80A(0.5) H80B(0.5) C85(0.5) H85A(0.5) H85B(0.5)
 H85C(0.5) C85A(0.5) H85D(0.5) H85E(0.5) H85F(0.5) C86A(0.5) H86A(0.5)
 H86B(0.5) H86C(0.5) C80A(0.5) H80C(0.5) H80D(0.5) C86B(0.5) H86D(0.5)
 H86E(0.5) H86F(0.5)
6.a Riding coordinates:
 C80B(H80A,H80B), C80A(H80C,H80D), C86B(H86D,H86E,H86F)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C31(H31A,H31B), C37(H37A,H37B), C42(H42A,H42B), C47(H47A,
 H47B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B), C56(H56A,H56B),
 C58(H58A,H58B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B), C64(H64C,H64D),
  C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,
 H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
 C73(H73A,H73B), C74(H74B,H74A), C74(H74D,H74C), C75(H75A,H75B), C75(H75C,H75D),
  C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B), C78(H78C,H78D), C82(H82A,H82B)
6.c Me refined with riding coordinates:
 C79(H79A,H79B,H79C), C84(H84A,H84B,H84C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C85(H85A,H85B,H85C), C81A(H81D,H81E,H81F), C83A(H83D,H83E,H83F),
 C85A(H85D,H85E,H85F)
6.d Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C21(H21), C23(H23), C24(H24), C28(H28), C29(H29),
 C32(H32), C35(H35), C41(H41), C44(H44), C48(H48), C49(H49), C52(H52), C53(H53),
  C55(H55), C57(H57), C61(H61)
6.e Idealised Me refined as rotating group:
 C86A(H86A,H86B,H86C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1833 electrons were 
found in a volume of 5331Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[CH2Cl2], 12[CH3CN] per Asymmetric Unit 
which account for 1872 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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 0.15743(6) 0.34683(16) 0.29192(7) 0.0349(4) Uani 1 1 d . U . . .
O2 O 0.47280(8) 0.34231(15) 0.72498(9) 0.0425(5) Uani 1 1 d . U . . .
O3 O 0.36527(9) 0.45403(18) 0.01737(9) 0.0490(6) Uani 1 1 d . U . . .
N1 N 0.20100(7) 0.32987(17) 0.22325(9) 0.0306(5) Uani 1 1 d . U . . .
N2 N 0.33231(9) 0.46085(18) 0.09348(10) 0.0368(5) Uani 1 1 d . U . . .
N3 N 0.50453(8) 0.19545(17) 0.73139(8) 0.0299(5) Uani 1 1 d . U . . .
C4 C 0.27639(11) 0.4404(2) 0.51316(11) 0.0386(6) Uani 1 1 d . U . . .
C1 C 0.31940(10) 0.2809(2) 0.63917(10) 0.0346(6) Uani 1 1 d . U . . .
C2 C 0.30668(9) 0.4179(2) 0.13170(11) 0.0323(6) Uani 1 1 d . U . . .
C3 C 0.50182(9) 0.09809(19) 0.72230(9) 0.0268(5) Uani 1 1 d . U . . .
C87 C 0.46987(10) 0.2567(2) 0.71734(10) 0.0318(6) Uani 1 1 d . U . . .
C5 C 0.19362(9) 0.3614(2) 0.27073(10) 0.0307(6) Uani 1 1 d . U . . .
C6 C 0.42679(10) 0.2129(2) 0.69937(10) 0.0318(6) Uani 1 1 d . U . . .
C7 C 0.34707(10) 0.3553(2) 0.62145(11) 0.0345(6) Uani 1 1 d . U . . .
C8 C 0.26839(10) 0.4274(2) 0.21086(10) 0.0324(6) Uani 1 1 d . U . . .
C9 C 0.34779(9) 0.4114(2) 0.05340(11) 0.0352(6) Uani 1 1 d . U . . .
C10 C 0.23340(9) 0.4372(2) 0.34462(10) 0.0313(6) Uani 1 1 d . U . . .
C11 C 0.47715(10) 0.0202(2) -0.02192(10) 0.0335(6) Uani 1 1 d . U . . .
C12 C 0.41205(9) 0.2581(2) -0.00377(11) 0.0317(6) Uani 1 1 d . U . . .
C13 C 0.36648(9) 0.2456(2) 0.02387(10) 0.0311(6) Uani 1 1 d . U . . .
C14 C 0.26814(10) 0.5020(2) 0.41535(11) 0.0359(6) Uani 1 1 d . U . . .
C15 C 0.34856(10) 0.2232(2) 0.67135(10) 0.0326(6) Uani 1 1 d . U . . .
C16 C 0.24552(10) 0.3952(2) 0.48094(11) 0.0369(6) Uani 1 1 d . U . . .
H16 H 0.227783 0.343008 0.492195 0.044 Uiso 1 1 calc R U . . .
C17 C 0.51123(10) 0.2273(2) 0.82310(10) 0.0333(6) Uani 1 1 d . U . . .
H17A H 0.534565 0.239549 0.848916 0.040 Uiso 1 1 calc R U . . .
H17B H 0.489149 0.280469 0.824080 0.040 Uiso 1 1 calc R U . . .
C18 C 0.33227(10) 0.4116(2) 0.58215(11) 0.0368(6) Uani 1 1 d . U . . .
H18 H 0.351332 0.460442 0.569455 0.044 Uiso 1 1 calc R U . . .
C19 C 0.45938(9) 0.0543(2) 0.71773(9) 0.0277(5) Uani 1 1 d . U . . .
C20 C 0.39062(9) 0.0935(2) 0.00160(10) 0.0317(6) Uani 1 1 d . U . . .
C21 C 0.45718(9) -0.0449(2) 0.71805(10) 0.0303(5) Uani 1 1 d . U . . .
H21 H 0.428544 -0.076282 0.715441 0.036 Uiso 1 1 calc R U . . .
C22 C 0.24054(9) 0.3513(2) 0.19647(10) 0.0332(6) Uani 1 1 d . U . . .
C23 C 0.31424(10) 0.1154(2) 0.04666(12) 0.0406(7) Uani 1 1 d . U . . .
H23 H 0.304845 0.051379 0.042431 0.049 Uiso 1 1 calc R U . . .
C24 C 0.28945(10) 0.1763(2) 0.07561(12) 0.0395(7) Uani 1 1 d . U . . .
H24 H 0.262316 0.154723 0.091363 0.047 Uiso 1 1 calc R U . . .
C25 C 0.30396(10) 0.2710(2) 0.08221(11) 0.0348(6) Uani 1 1 d . U . . .
C26 C 0.35403(9) 0.1497(2) 0.02325(11) 0.0330(6) Uani 1 1 d . U . . .
C27 C 0.42646(10) 0.1550(2) -0.01037(10) 0.0327(6) Uani 1 1 d . U . . .
C28 C 0.33850(10) 0.1327(2) 0.69051(10) 0.0306(6) Uani 1 1 d . U . . .
H28 H 0.308051 0.109376 0.691497 0.037 Uiso 1 1 calc R U . . .
C29 C 0.39614(10) -0.0047(2) -0.00218(11) 0.0383(6) Uani 1 1 d . U . . .
H29 H 0.370910 -0.046103 0.002774 0.046 Uiso 1 1 calc R U . . .
C30 C 0.24112(9) 0.4281(2) 0.43162(11) 0.0361(6) Uani 1 1 d . U . . .
C31 C 0.53532(9) 0.2281(2) 0.77159(10) 0.0316(6) Uani 1 1 d . U . . .
H31A H 0.545853 0.293291 0.764128 0.038 Uiso 1 1 calc R U . . .
H31B H 0.562532 0.186460 0.772847 0.038 Uiso 1 1 calc R U . . .
C32 C 0.46911(10) 0.1190(2) -0.02325(11) 0.0362(6) Uani 1 1 d . U . . .
H32 H 0.492902 0.160977 -0.032949 0.043 Uiso 1 1 calc R U . . .
C33 C 0.39245(11) 0.3614(2) 0.64847(12) 0.0377(6) Uani 1 1 d . U . . .
C34 C 0.26203(10) 0.4656(2) 0.26162(10) 0.0324(6) Uani 1 1 d . U . . .
C35 C 0.37552(10) 0.0781(2) 0.70821(10) 0.0322(6) Uani 1 1 d . U . . .
H35 H 0.370275 0.015053 0.719184 0.039 Uiso 1 1 calc R U . . .
C36 C 0.26558(11) 0.5065(2) 0.36195(11) 0.0367(6) Uani 1 1 d . U . . .
C37 C 0.37680(12) 0.2505(3) -0.09251(12) 0.0425(7) Uani 1 1 d . U . . .
H37A H 0.345743 0.245188 -0.078176 0.051 Uiso 1 1 calc R U . . .
H37B H 0.388919 0.185600 -0.097165 0.051 Uiso 1 1 calc R U . . .
C38 C 0.33991(10) 0.3076(2) 0.05261(10) 0.0340(6) Uani 1 1 d . U . . .
C39 C 0.28793(10) 0.3951(2) 0.56102(11) 0.0350(6) Uani 1 1 d . U . . .
C40 C 0.28694(10) 0.3291(2) 0.12210(11) 0.0352(6) Uani 1 1 d . U . . .
C41 C 0.29936(10) 0.4631(2) 0.17719(11) 0.0361(6) Uani 1 1 d . U . . .
H41 H 0.315938 0.519051 0.184985 0.043 Uiso 1 1 calc R U . . .
C42 C 0.51464(9) 0.0463(2) 0.84368(10) 0.0325(6) Uani 1 1 d . U . . .
H42A H 0.531403 0.050904 0.875491 0.039 Uiso 1 1 calc R U . . .
H42B H 0.537502 0.042611 0.816668 0.039 Uiso 1 1 calc R U . . .
C43 C 0.41946(10) 0.11515(19) 0.70982(9) 0.0280(5) Uani 1 1 d . U . . .
C44 C 0.29957(11) 0.5221(2) 0.49647(11) 0.0380(6) Uani 1 1 d . U . . .
H44 H 0.318027 0.556525 0.519212 0.046 Uiso 1 1 calc R U . . .
C45 C 0.23069(9) 0.4207(2) 0.29371(10) 0.0307(5) Uani 1 1 d . U . . .
C46 C 0.39163(10) 0.2656(2) 0.67682(10) 0.0325(6) Uani 1 1 d . U . . .
C47 C 0.40730(10) 0.3039(2) -0.05667(12) 0.0392(6) Uani 1 1 d . U . . .
H47A H 0.395139 0.369009 -0.052773 0.047 Uiso 1 1 calc R U . . .
H47B H 0.438153 0.309203 -0.071509 0.047 Uiso 1 1 calc R U . . .
C48 C 0.25255(9) 0.2975(2) 0.15446(11) 0.0326(6) Uani 1 1 d . U . . .
H48 H 0.237281 0.239325 0.147956 0.039 Uiso 1 1 calc R U . . .
C49 C 0.27587(10) 0.2662(2) 0.62114(11) 0.0364(6) Uani 1 1 d . U . . .
H49 H 0.256979 0.217572 0.634350 0.044 Uiso 1 1 calc R U . . .
C50 C 0.20836(11) 0.2833(2) 0.38845(11) 0.0410(7) Uani 1 1 d . U . . .
H50A H 0.183486 0.264848 0.365502 0.049 Uiso 1 1 calc R U . . .
H50B H 0.200124 0.259530 0.421831 0.049 Uiso 1 1 calc R U . . .
C51 C 0.48578(10) 0.1359(2) 0.83670(11) 0.0365(6) Uani 1 1 d . U . . .
H51A H 0.468711 0.147440 0.867833 0.044 Uiso 1 1 calc R U . . .
H51B H 0.462960 0.123116 0.810407 0.044 Uiso 1 1 calc R U . . .
C52 C 0.29104(11) 0.5369(2) 0.27976(11) 0.0392(6) Uani 1 1 d . U . . .
H52 H 0.310356 0.570126 0.257373 0.047 Uiso 1 1 calc R U . . .
C53 C 0.29627(10) 0.5536(3) 0.44825(12) 0.0401(7) Uani 1 1 d . U . . .
H53 H 0.312410 0.608266 0.437456 0.048 Uiso 1 1 calc R U . . .
C54 C 0.33349(12) 0.5659(2) 0.09021(14) 0.0471(8) Uani 1 1 d . U . . .
H54A H 0.361696 0.584941 0.072517 0.057 Uiso 1 1 calc R U . . .
H54B H 0.335278 0.592096 0.124241 0.057 Uiso 1 1 calc R U . . .
C55 C 0.26008(11) 0.3255(3) 0.58240(11) 0.0420(7) Uani 1 1 d . U . . .
H55 H 0.229704 0.317944 0.570590 0.050 Uiso 1 1 calc R U . . .
C56 C 0.16080(10) 0.2923(3) 0.19616(11) 0.0374(6) Uani 1 1 d . U . . .
H56A H 0.139714 0.262494 0.220280 0.045 Uiso 1 1 calc R U . . .
H56B H 0.171171 0.242385 0.172932 0.045 Uiso 1 1 calc R U . . .
C57 C 0.29199(11) 0.5595(2) 0.32914(12) 0.0400(7) Uani 1 1 d . U . . .
H57 H 0.310331 0.610421 0.340811 0.048 Uiso 1 1 calc R U . . .
C58 C 0.44833(11) 0.3130(3) 0.02655(14) 0.0475(8) Uani 1 1 d D U . . .
H58A H 0.477736 0.310121 0.008434 0.057 Uiso 1 1 calc R U . . .
H58B H 0.439020 0.380462 0.028093 0.057 Uiso 1 1 calc R U . . .
C59 C 0.21040(10) 0.3895(2) 0.39049(11) 0.0375(6) Uani 1 1 d . U . . .
C60 C 0.37381(15) 0.3003(3) -0.14329(14) 0.0567(9) Uani 1 1 d . U . . .
H60A H 0.359289 0.363212 -0.138969 0.068 Uiso 1 1 calc R U . . .
H60B H 0.405079 0.310609 -0.156264 0.068 Uiso 1 1 calc R U . . .
C61 C 0.43847(9) -0.0403(2) -0.01312(11) 0.0349(6) Uani 1 1 d . U . . .
H61 H 0.442404 -0.107075 -0.014957 0.042 Uiso 1 1 calc R U . . .
C62 C 0.43313(12) 0.3666(3) 0.61242(15) 0.0540(9) Uani 1 1 d . U . . .
H62A H 0.430950 0.426862 0.593766 0.065 Uiso 1 1 calc R U . . .
H62B H 0.461595 0.369049 0.632243 0.065 Uiso 1 1 calc R U . . .
C63 C 0.39069(15) 0.4512(2) 0.68279(14) 0.0544(9) Uani 1 1 d . U . . .
H63A H 0.420657 0.457403 0.699552 0.065 Uiso 1 1 calc R U . . .
H63B H 0.386731 0.507753 0.661450 0.065 Uiso 1 1 calc R U . . .
C64 C 0.45621(17) 0.2781(4) 0.07907(16) 0.0721(12) Uani 1 1 d D U . . .
H64C H 0.427925 0.287098 0.098668 0.087 Uiso 0.5 1 calc R U P A 2
H64D H 0.463121 0.209374 0.078287 0.087 Uiso 0.5 1 calc R U P A 2
H64A H 0.426233 0.270189 0.095599 0.087 Uiso 0.5 1 calc R U P B 1
H64B H 0.470995 0.214989 0.077628 0.087 Uiso 0.5 1 calc R U P B 1
C65 C 0.13459(14) 0.4104(3) 0.44362(14) 0.0595(10) Uani 1 1 d . U . . .
H65A H 0.130947 0.340579 0.444502 0.071 Uiso 1 1 calc R U . . .
H65B H 0.152268 0.429359 0.473321 0.071 Uiso 1 1 calc R U . . .
C66 C 0.13449(12) 0.3684(3) 0.16673(13) 0.0494(8) Uani 1 1 d . U . . .
H66A H 0.128882 0.423050 0.188959 0.059 Uiso 1 1 calc R U . . .
H66B H 0.104323 0.341939 0.157451 0.059 Uiso 1 1 calc R U . . .
C67 C 0.15820(13) 0.4058(3) 0.11862(14) 0.0573(9) Uani 1 1 d . U . . .
H67A H 0.180178 0.357409 0.106771 0.069 Uiso 1 1 calc R U . . .
H67B H 0.134764 0.414334 0.092506 0.069 Uiso 1 1 calc R U . . .
C68 C 0.43757(14) 0.2852(4) 0.57478(17) 0.0695(12) Uani 1 1 d . U . . .
H68A H 0.444924 0.225892 0.592777 0.083 Uiso 1 1 calc R U . . .
H68B H 0.407805 0.275995 0.557963 0.083 Uiso 1 1 calc R U . . .
C69 C 0.29319(16) 0.6098(3) 0.06431(19) 0.0664(11) Uani 1 1 d . U . . .
H69A H 0.288640 0.577059 0.032191 0.080 Uiso 1 1 calc R U . . .
H69B H 0.300344 0.676993 0.057059 0.080 Uiso 1 1 calc R U . . .
C70 C 0.25268(18) 0.2334(3) 0.37174(16) 0.0638(10) Uani 1 1 d . U . . .
H70A H 0.278453 0.254905 0.392738 0.077 Uiso 1 1 calc R U . . .
H70B H 0.259565 0.250943 0.336969 0.077 Uiso 1 1 calc R U . . .
C71 C 0.18282(13) 0.4969(3) 0.12590(17) 0.0604(10) Uani 1 1 d . U . . .
H71A H 0.199079 0.494536 0.158086 0.073 Uiso 1 1 calc R U . . .
H71B H 0.160042 0.548714 0.127846 0.073 Uiso 1 1 calc R U . . .
C72 C 0.16151(11) 0.4378(3) 0.39698(11) 0.0471(8) Uani 1 1 d . U . . .
H72A H 0.165741 0.507497 0.397087 0.057 Uiso 1 1 calc R U . . .
H72B H 0.142722 0.421799 0.367611 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3549(2) 0.4527(3) 0.72086(19) 0.0778(13) Uani 1 1 d . U . . .
H73A H 0.326172 0.431545 0.704931 0.093 Uiso 1 1 calc R U . . .
H73B H 0.362982 0.404305 0.745974 0.093 Uiso 1 1 calc R U . . .
C74 C 0.08780(17) 0.4562(6) 0.4457(2) 0.0989(18) Uani 1 1 d D U . . .
H74B H 0.070064 0.410845 0.466076 0.119 Uiso 0.5 1 calc R U P C 1
H74A H 0.093044 0.511442 0.467665 0.119 Uiso 0.5 1 calc R U P C 1
H74D H 0.069580 0.436723 0.416490 0.119 Uiso 0.5 1 calc R U P D 2
H74C H 0.091025 0.526094 0.445028 0.119 Uiso 0.5 1 calc R U P D 2
C75 C 0.2478(2) 0.1247(3) 0.3758(2) 0.0868(15) Uani 1 1 d D U . . .
H75A H 0.246198 0.107503 0.411369 0.104 Uiso 0.751(14) 1 calc R U P E 1
H75B H 0.218478 0.105889 0.360357 0.104 Uiso 0.751(14) 1 calc R U P E 1
H75C H 0.276556 0.095301 0.387642 0.104 Uiso 0.249(14) 1 calc R U P E 2
H75D H 0.222661 0.107165 0.398593 0.104 Uiso 0.249(14) 1 calc R U P E 2
C76 C 0.24710(17) 0.6055(3) 0.0946(2) 0.0730(12) Uani 1 1 d . U . . .
H76A H 0.254661 0.607471 0.130358 0.088 Uiso 1 1 calc R U . . .
H76B H 0.229226 0.663284 0.086910 0.088 Uiso 1 1 calc R U . . .
C77 C 0.21710(15) 0.5207(3) 0.08545(17) 0.0667(11) Uani 1 1 d . U . . .
H77A H 0.237024 0.464817 0.080344 0.080 Uiso 1 1 calc R U . . .
H77B H 0.200085 0.531348 0.054189 0.080 Uiso 1 1 calc R U . . .
C78 C 0.4738(2) 0.3029(6) 0.5363(2) 0.1000(18) Uani 1 1 d D U . . .
H78A H 0.504245 0.306896 0.552137 0.120 Uiso 0.911(14) 1 calc R U P F 1
H78B H 0.467710 0.363268 0.518761 0.120 Uiso 0.911(14) 1 calc R U P F 1
H78C H 0.465662 0.361420 0.518036 0.120 Uiso 0.089(14) 1 calc R U P F 2
H78D H 0.473114 0.249890 0.512227 0.120 Uiso 0.089(14) 1 calc R U P F 2
C79 C 0.3471(3) 0.2444(5) -0.17998(17) 0.099(2) Uani 1 1 d . U . . .
H79A H 0.346099 0.278617 -0.211610 0.149 Uiso 1 1 calc R U . . .
H79B H 0.361705 0.182566 -0.184908 0.149 Uiso 1 1 calc R U . . .
H79C H 0.315920 0.235162 -0.167615 0.149 Uiso 1 1 calc R U . . .
C80B C 0.4950(6) 0.3297(15) 0.1040(6) 0.1184(12) Uani 0.5 1 d D U P G 2
H80A H 0.525029 0.307139 0.091942 0.142 Uiso 0.5 1 d R U P G 2
H80B H 0.492790 0.399439 0.100382 0.142 Uiso 0.5 1 d R U P G 2
C82 C 0.3449(3) 0.5406(4) 0.7474(3) 0.1003(18) Uani 1 1 d . U . . .
H82A H 0.341031 0.591501 0.722421 0.120 Uiso 1 1 calc R U . . .
H82B H 0.372111 0.557025 0.767494 0.120 Uiso 1 1 calc R U . . .
C84 C 0.3042(3) 0.5421(6) 0.7808(4) 0.140(3) Uani 1 1 d . U . . .
H84A H 0.301416 0.604808 0.796145 0.210 Uiso 1 1 calc R U . . .
H84B H 0.276584 0.528539 0.761409 0.210 Uiso 1 1 calc R U . . .
H84C H 0.307799 0.493912 0.806678 0.210 Uiso 1 1 calc R U . . .
C81 C 0.2863(4) 0.0669(7) 0.3516(5) 0.124(4) Uani 0.751(14) 1 d D U P E 1
H81A H 0.280292 -0.000930 0.356105 0.186 Uiso 0.751(14) 1 calc R U P E 1
H81B H 0.287769 0.081546 0.316138 0.186 Uiso 0.751(14) 1 calc R U P E 1
H81C H 0.315556 0.083164 0.367275 0.186 Uiso 0.751(14) 1 calc R U P E 1
C83 C 0.4721(4) 0.2132(11) 0.4969(4) 0.159(4) Uani 0.911(14) 1 d D U P F 1
H83A H 0.495395 0.222365 0.471196 0.238 Uiso 0.911(14) 1 calc R U P F 1
H83B H 0.478222 0.153898 0.514723 0.238 Uiso 0.911(14) 1 calc R U P F 1
H83C H 0.441845 0.210026 0.481492 0.238 Uiso 0.911(14) 1 calc R U P F 1
C85 C 0.0532(5) 0.4922(15) 0.4107(5) 0.124(4) Uani 0.5 1 d D U P H 1
H85A H 0.026988 0.516952 0.429212 0.186 Uiso 0.5 1 calc R U P H 1
H85B H 0.066564 0.543096 0.390568 0.186 Uiso 0.5 1 calc R U P H 1
H85C H 0.043146 0.440581 0.388948 0.186 Uiso 0.5 1 calc R U P H 1
C81A C 0.2371(12) 0.0944(19) 0.3226(6) 0.111(7) Uani 0.249(14) 1 d D U P E 2
H81D H 0.233332 0.025437 0.321249 0.166 Uiso 0.249(14) 1 calc R U P E 2
H81E H 0.208785 0.125159 0.311581 0.166 Uiso 0.249(14) 1 calc R U P E 2
H81F H 0.262269 0.113386 0.300713 0.166 Uiso 0.249(14) 1 calc R U P E 2
C83A C 0.5267(13) 0.314(7) 0.557(3) 0.111(9) Uani 0.089(14) 1 d D U P F 2
H83D H 0.547406 0.325406 0.529216 0.166 Uiso 0.089(14) 1 calc R U P F 2
H83E H 0.528244 0.367755 0.580224 0.166 Uiso 0.089(14) 1 calc R U P F 2
H83F H 0.535719 0.255887 0.574398 0.166 Uiso 0.089(14) 1 calc R U P F 2
C85A C 0.0636(5) 0.4261(14) 0.4929(5) 0.135(5) Uani 0.5 1 d D U P H 2
H85D H 0.033328 0.455822 0.494266 0.202 Uiso 0.5 1 calc R U P H 2
H85E H 0.060212 0.357003 0.493267 0.202 Uiso 0.5 1 calc R U P H 2
H85F H 0.081604 0.446157 0.521736 0.202 Uiso 0.5 1 calc R U P H 2
C86A C 0.5364(4) 0.3203(12) 0.1206(6) 0.1184(12) Uani 0.5 1 d D U P G 1
H86A H 0.554539 0.333153 0.090804 0.178 Uiso 0.5 1 calc R U P G 1
H86B H 0.539258 0.253220 0.129550 0.178 Uiso 0.5 1 calc R U P G 1
H86C H 0.547444 0.359735 0.148009 0.178 Uiso 0.5 1 calc R U P G 1
C80A C 0.4856(5) 0.3437(13) 0.1102(7) 0.1184(12) Uani 0.5 1 d D U P G 1
H80C H 0.471244 0.350363 0.143264 0.142 Uiso 0.5 1 d R U P G 1
H80D H 0.484884 0.407203 0.094604 0.142 Uiso 0.5 1 d R U P G 1
C86B C 0.4857(5) 0.2945(13) 0.1559(5) 0.1184(12) Uani 0.5 1 d D U P G 2
H86D H 0.488723 0.347398 0.179250 0.178 Uiso 0.5 1 d R U P G 2
H86E H 0.506753 0.243578 0.165370 0.178 Uiso 0.5 1 d R U P G 2
H86F H 0.454253 0.270698 0.156560 0.178 Uiso 0.5 1 d R U P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C5 N1 C22 122.8(2) . . ?
C5 N1 C56 116.8(2) . . ?
C22 N1 C56 118.7(2) . . ?
C2 N2 C54 118.9(2) . . ?
C9 N2 C2 122.4(3) . . ?
C9 N2 C54 117.1(3) . . ?
C3 N3 C31 117.9(2) . . ?
C87 N3 C3 121.6(2) . . ?
C87 N3 C31 116.8(2) . . ?
C16 C4 C39 119.3(3) . . ?
C16 C4 C44 118.8(3) . . ?
C44 C4 C39 121.4(3) . . ?
C7 C1 C15 106.3(2) . . ?
C49 C1 C7 121.5(3) . . ?
C49 C1 C15 131.6(3) . . ?
C40 C2 N2 117.8(3) . . ?
C41 C2 N2 121.8(3) . . ?
C41 C2 C40 120.3(3) . . ?
N3 C3 C21 119.1(2) . 2_655 ?
C19 C3 N3 120.1(2) . . ?
C19 C3 C21 120.8(2) . 2_655 ?
O2 C87 N3 121.1(2) . . ?
O2 C87 C6 121.5(3) . . ?
N3 C87 C6 116.9(2) . . ?
O1 C5 N1 121.2(3) . . ?
O1 C5 C45 121.8(2) . . ?
N1 C5 C45 116.8(2) . . ?
C43 C6 C87 117.8(2) . . ?
C46 C6 C87 122.9(3) . . ?
C46 C6 C43 119.1(3) . . ?
C1 C7 C33 112.5(2) . . ?
C18 C7 C1 120.3(3) . . ?
C18 C7 C33 127.2(3) . . ?
C22 C8 C34 117.4(3) . . ?
C41 C8 C22 118.7(3) . . ?
C41 C8 C34 123.9(3) . . ?
O3 C9 N2 120.3(3) . . ?
O3 C9 C38 121.8(3) . . ?
N2 C9 C38 117.7(2) . . ?
C36 C10 C59 108.6(2) . . ?
C45 C10 C36 118.1(3) . . ?
C45 C10 C59 133.1(3) . . ?
C32 C11 C11 122.6(3) . 2_655 ?
C32 C11 C61 117.3(3) . . ?
C61 C11 C11 119.5(3) . 2_655 ?
C13 C12 C47 114.2(2) . . ?
C13 C12 C58 113.3(3) . . ?
C27 C12 C13 100.8(2) . . ?
C27 C12 C47 108.1(2) . . ?
C27 C12 C58 110.5(2) . . ?
C58 C12 C47 109.5(3) . . ?
C26 C13 C12 109.3(2) . . ?
C26 C13 C38 117.7(2) . . ?
C38 C13 C12 132.6(3) . . ?
C30 C14 C36 108.7(3) . . ?
C30 C14 C53 121.6(3) . . ?
C53 C14 C36 129.4(3) . . ?
C28 C15 C1 126.8(3) . . ?
C46 C15 C1 110.4(2) . . ?
C46 C15 C28 122.4(3) . . ?
C4 C16 H16 120.3 . . ?
C4 C16 C30 119.4(3) . . ?
C30 C16 H16 120.3 . . ?
H17A C17 H17B 107.4 . . ?
C31 C17 H17A 108.3 . . ?
C31 C17 H17B 108.3 . . ?
C51 C17 H17A 108.3 . . ?
C51 C17 H17B 108.3 . . ?
C51 C17 C31 116.1(2) . . ?
C7 C18 H18 120.3 . . ?
C7 C18 C39 119.3(3) . . ?
C39 C18 H18 120.3 . . ?
C3 C19 C21 118.9(3) . . ?
C3 C19 C43 117.6(2) . . ?
C21 C19 C43 123.3(2) . . ?
C27 C20 C26 107.9(3) . . ?
C29 C20 C26 130.9(3) . . ?
C29 C20 C27 120.7(3) . . ?
C3 C21 H21 120.3 2_655 . ?
C19 C21 C3 119.3(2) . 2_655 ?
C19 C21 H21 120.3 . . ?
N1 C22 C8 120.3(3) . . ?
N1 C22 C48 120.4(3) . . ?
C8 C22 C48 119.4(2) . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C26 118.5(3) . . ?
C26 C23 H23 120.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C38 119.8(3) . . ?
C24 C25 C40 121.9(3) . . ?
C38 C25 C40 118.0(3) . . ?
C13 C26 C20 109.9(2) . . ?
C13 C26 C23 122.7(3) . . ?
C23 C26 C20 126.9(3) . . ?
C20 C27 C12 110.9(2) . . ?
C32 C27 C12 128.7(3) . . ?
C32 C27 C20 120.3(3) . . ?
C15 C28 H28 121.4 . . ?
C15 C28 C35 117.3(3) . . ?
C35 C28 H28 121.4 . . ?
C20 C29 H29 120.5 . . ?
C61 C29 C20 118.9(3) . . ?
C61 C29 H29 120.5 . . ?
C14 C30 C16 119.7(3) . . ?
C14 C30 C59 112.1(2) . . ?
C16 C30 C59 128.2(3) . . ?
N3 C31 C17 112.0(2) . . ?
N3 C31 H31A 109.2 . . ?
N3 C31 H31B 109.2 . . ?
C17 C31 H31A 109.2 . . ?
C17 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C11 C32 H32 119.9 . . ?
C27 C32 C11 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C7 C33 C46 100.0(2) . . ?
C7 C33 C62 112.1(3) . . ?
C7 C33 C63 107.5(3) . . ?
C46 C33 C63 114.3(3) . . ?
C62 C33 C46 111.3(3) . . ?
C62 C33 C63 111.1(3) . . ?
C45 C34 C8 118.9(3) . . ?
C52 C34 C8 120.4(3) . . ?
C52 C34 C45 120.1(3) . . ?
C28 C35 H35 119.5 . . ?
C43 C35 C28 121.1(3) . . ?
C43 C35 H35 119.5 . . ?
C10 C36 C14 109.2(3) . . ?
C57 C36 C10 121.5(3) . . ?
C57 C36 C14 128.9(3) . . ?
H37A C37 H37B 107.9 . . ?
C47 C37 H37A 109.2 . . ?
C47 C37 H37B 109.2 . . ?
C47 C37 C60 111.9(3) . . ?
C60 C37 H37A 109.2 . . ?
C60 C37 H37B 109.2 . . ?
C13 C38 C9 122.5(2) . . ?
C13 C38 C25 119.7(3) . . ?
C25 C38 C9 117.8(2) . . ?
C18 C39 C4 118.8(3) . . ?
C55 C39 C4 122.0(3) . . ?
C55 C39 C18 118.4(3) . . ?
C2 C40 C25 120.2(3) . . ?
C2 C40 C48 117.7(3) . . ?
C48 C40 C25 122.0(3) . . ?
C2 C41 H41 119.6 . . ?
C8 C41 C2 120.8(3) . . ?
C8 C41 H41 119.6 . . ?
C42 C42 H42A 109.0 2_655 . ?
C42 C42 H42B 109.0 2_655 . ?
H42A C42 H42B 107.8 . . ?
C51 C42 C42 112.8(3) . 2_655 ?
C51 C42 H42A 109.0 . . ?
C51 C42 H42B 109.0 . . ?
C6 C43 C19 118.4(2) . . ?
C35 C43 C6 119.8(3) . . ?
C35 C43 C19 121.5(2) . . ?
C4 C44 H44 119.0 . . ?
C53 C44 C4 122.0(3) . . ?
C53 C44 H44 119.0 . . ?
C10 C45 C5 122.7(2) . . ?
C10 C45 C34 119.4(3) . . ?
C34 C45 C5 117.8(2) . . ?
C6 C46 C33 131.4(3) . . ?
C15 C46 C6 118.5(3) . . ?
C15 C46 C33 109.5(2) . . ?
C12 C47 H47A 108.5 . . ?
C12 C47 H47B 108.5 . . ?
C37 C47 C12 115.2(3) . . ?
C37 C47 H47A 108.5 . . ?
C37 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C22 C48 H48 119.8 . . ?
C40 C48 C22 120.4(3) . . ?
C40 C48 H48 119.8 . . ?
C1 C49 H49 120.9 . . ?
C1 C49 C55 118.2(3) . . ?
C55 C49 H49 120.9 . . ?
H50A C50 H50B 107.4 . . ?
C59 C50 H50A 108.4 . . ?
C59 C50 H50B 108.4 . . ?
C59 C50 C70 115.6(3) . . ?
C70 C50 H50A 108.4 . . ?
C70 C50 H50B 108.4 . . ?
C17 C51 H51A 108.0 . . ?
C17 C51 H51B 108.0 . . ?
C42 C51 C17 117.1(2) . . ?
C42 C51 H51A 108.0 . . ?
C42 C51 H51B 108.0 . . ?
H51A C51 H51B 107.3 . . ?
C34 C52 H52 119.4 . . ?
C57 C52 C34 121.2(3) . . ?
C57 C52 H52 119.4 . . ?
C14 C53 H53 121.0 . . ?
C44 C53 C14 117.9(3) . . ?
C44 C53 H53 121.0 . . ?
N2 C54 H54A 108.6 . . ?
N2 C54 H54B 108.6 . . ?
N2 C54 C69 114.8(3) . . ?
H54A C54 H54B 107.5 . . ?
C69 C54 H54A 108.6 . . ?
C69 C54 H54B 108.6 . . ?
C39 C55 C49 121.9(3) . . ?
C39 C55 H55 119.1 . . ?
C49 C55 H55 119.1 . . ?
N1 C56 H56A 108.8 . . ?
N1 C56 H56B 108.8 . . ?
N1 C56 C66 113.7(3) . . ?
H56A C56 H56B 107.7 . . ?
C66 C56 H56A 108.8 . . ?
C66 C56 H56B 108.8 . . ?
C36 C57 H57 120.6 . . ?
C52 C57 C36 118.8(3) . . ?
C52 C57 H57 120.6 . . ?
C12 C58 H58A 108.3 . . ?
C12 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C64 C58 C12 115.8(3) . . ?
C64 C58 H58A 108.3 . . ?
C64 C58 H58B 108.3 . . ?
C10 C59 C72 106.8(2) . . ?
C30 C59 C10 99.7(2) . . ?
C30 C59 C72 107.2(3) . . ?
C50 C59 C10 114.8(3) . . ?
C50 C59 C30 113.9(3) . . ?
C50 C59 C72 113.3(3) . . ?
C37 C60 H60A 109.2 . . ?
C37 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C79 C60 C37 112.3(3) . . ?
C79 C60 H60A 109.2 . . ?
C79 C60 H60B 109.2 . . ?
C11 C61 H61 119.0 . . ?
C29 C61 C11 122.1(3) . . ?
C29 C61 H61 119.0 . . ?
C33 C62 H62A 108.1 . . ?
C33 C62 H62B 108.1 . . ?
H62A C62 H62B 107.3 . . ?
C68 C62 C33 116.6(3) . . ?
C68 C62 H62A 108.1 . . ?
C68 C62 H62B 108.1 . . ?
C33 C63 H63A 108.1 . . ?
C33 C63 H63B 108.1 . . ?
H63A C63 H63B 107.3 . . ?
C73 C63 C33 116.6(3) . . ?
C73 C63 H63A 108.1 . . ?
C73 C63 H63B 108.1 . . ?
C58 C64 H64C 109.2 . . ?
C58 C64 H64D 109.2 . . ?
C58 C64 H64A 108.8 . . ?
C58 C64 H64B 108.8 . . ?
H64C C64 H64D 107.9 . . ?
H64A C64 H64B 107.7 . . ?
C80B C64 C58 111.9(8) . . ?
C80B C64 H64C 109.2 . . ?
C80B C64 H64D 109.2 . . ?
C80A C64 C58 113.9(9) . . ?
C80A C64 H64A 108.8 . . ?
C80A C64 H64B 108.8 . . ?
H65A C65 H65B 107.8 . . ?
C72 C65 H65A 109.0 . . ?
C72 C65 H65B 109.0 . . ?
C74 C65 H65A 109.0 . . ?
C74 C65 H65B 109.0 . . ?
C74 C65 C72 112.7(4) . . ?
C56 C66 H66A 108.3 . . ?
C56 C66 H66B 108.3 . . ?
C56 C66 C67 116.1(3) . . ?
H66A C66 H66B 107.4 . . ?
C67 C66 H66A 108.3 . . ?
C67 C66 H66B 108.3 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C71 C67 C66 113.4(4) . . ?
C71 C67 H67A 108.9 . . ?
C71 C67 H67B 108.9 . . ?
C62 C68 H68A 109.0 . . ?
C62 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C78 C68 C62 113.0(5) . . ?
C78 C68 H68A 109.0 . . ?
C78 C68 H68B 109.0 . . ?
C54 C69 H69A 108.6 . . ?
C54 C69 H69B 108.6 . . ?
C54 C69 C76 114.5(4) . . ?
H69A C69 H69B 107.6 . . ?
C76 C69 H69A 108.6 . . ?
C76 C69 H69B 108.6 . . ?
C50 C70 H70A 109.5 . . ?
C50 C70 H70B 109.5 . . ?
C50 C70 C75 110.8(4) . . ?
H70A C70 H70B 108.1 . . ?
C75 C70 H70A 109.5 . . ?
C75 C70 H70B 109.5 . . ?
C67 C71 H71A 108.6 . . ?
C67 C71 H71B 108.6 . . ?
C67 C71 C77 114.6(4) . . ?
H71A C71 H71B 107.6 . . ?
C77 C71 H71A 108.6 . . ?
C77 C71 H71B 108.6 . . ?
C59 C72 H72A 108.2 . . ?
C59 C72 H72B 108.2 . . ?
C65 C72 C59 116.3(3) . . ?
C65 C72 H72A 108.2 . . ?
C65 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
C63 C73 H73A 107.4 . . ?
C63 C73 H73B 107.4 . . ?
H73A C73 H73B 106.9 . . ?
C82 C73 C63 119.8(5) . . ?
C82 C73 H73A 107.4 . . ?
C82 C73 H73B 107.4 . . ?
C65 C74 H74B 102.6 . . ?
C65 C74 H74A 102.6 . . ?
C65 C74 H74D 109.8 . . ?
C65 C74 H74C 109.8 . . ?
C65 C74 C85A 109.5(7) . . ?
H74B C74 H74A 105.0 . . ?
H74D C74 H74C 108.2 . . ?
C85 C74 C65 138.0(8) . . ?
C85 C74 H74B 102.6 . . ?
C85 C74 H74A 102.6 . . ?
C85A C74 H74D 109.8 . . ?
C85A C74 H74C 109.8 . . ?
C70 C75 H75A 108.4 . . ?
C70 C75 H75B 108.4 . . ?
C70 C75 H75C 111.1 . . ?
C70 C75 H75D 111.1 . . ?
H75A C75 H75B 107.5 . . ?
H75C C75 H75D 109.1 . . ?
C81 C75 C70 115.4(6) . . ?
C81 C75 H75A 108.4 . . ?
C81 C75 H75B 108.4 . . ?
C81A C75 C70 103.3(11) . . ?
C81A C75 H75C 111.1 . . ?
C81A C75 H75D 111.1 . . ?
C69 C76 H76A 108.2 . . ?
C69 C76 H76B 108.2 . . ?
H76A C76 H76B 107.3 . . ?
C77 C76 C69 116.4(4) . . ?
C77 C76 H76A 108.2 . . ?
C77 C76 H76B 108.2 . . ?
C71 C77 H77A 108.2 . . ?
C71 C77 H77B 108.2 . . ?
C76 C77 C71 116.3(5) . . ?
C76 C77 H77A 108.2 . . ?
C76 C77 H77B 108.2 . . ?
H77A C77 H77B 107.4 . . ?
C68 C78 H78A 110.3 . . ?
C68 C78 H78B 110.3 . . ?
C68 C78 H78C 108.3 . . ?
C68 C78 H78D 108.3 . . ?
C68 C78 C83 107.2(6) . . ?
C68 C78 C83A 116(2) . . ?
H78A C78 H78B 108.5 . . ?
H78C C78 H78D 107.4 . . ?
C83 C78 H78A 110.3 . . ?
C83 C78 H78B 110.3 . . ?
C83A C78 H78C 108.3 . . ?
C83A C78 H78D 108.3 . . ?
C60 C79 H79A 109.5 . . ?
C60 C79 H79B 109.5 . . ?
C60 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C64 C80B H80A 111.5 . . ?
C64 C80B H80B 112.8 . . ?
C64 C80B C86B 96.9(10) . . ?
H80A C80B H80B 110.2 . . ?
C86B C80B H80A 110.9 . . ?
C86B C80B H80B 113.9 . . ?
C73 C82 H82A 107.9 . . ?
C73 C82 H82B 107.9 . . ?
C73 C82 C84 117.8(6) . . ?
H82A C82 H82B 107.2 . . ?
C84 C82 H82A 107.9 . . ?
C84 C82 H82B 107.9 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C74 C85 H85A 109.5 . . ?
C74 C85 H85B 109.5 . . ?
C74 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C75 C81A H81D 109.5 . . ?
C75 C81A H81E 109.5 . . ?
C75 C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C78 C83A H83D 109.5 . . ?
C78 C83A H83E 109.5 . . ?
C78 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C74 C85A H85D 109.5 . . ?
C74 C85A H85E 109.5 . . ?
C74 C85A H85F 109.5 . . ?
H85D C85A H85E 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C80A C86A H86A 109.5 . . ?
C80A C86A H86B 109.5 . . ?
C80A C86A H86C 109.5 . . ?
C64 C80A C86A 121.0(12) . . ?
C64 C80A H80C 108.4 . . ?
C64 C80A H80D 107.7 . . ?
C86A C80A H80C 105.4 . . ?
C86A C80A H80D 106.9 . . ?
H80C C80A H80D 106.7 . . ?
C80B C86B H86D 109.3 . . ?
C80B C86B H86E 111.8 . . ?
C80B C86B H86F 107.4 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.4 . . ?
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 C5 1.220(3) . ?
O2 C87 1.228(4) . ?
O3 C9 1.252(4) . ?
N1 C5 1.372(4) . ?
N1 C22 1.397(4) . ?
N1 C56 1.482(4) . ?
N2 C2 1.410(4) . ?
N2 C9 1.363(4) . ?
N2 C54 1.485(4) . ?
N3 C3 1.397(4) . ?
N3 C87 1.384(4) . ?
N3 C31 1.482(3) . ?
C4 C16 1.405(4) . ?
C4 C39 1.478(4) . ?
C4 C44 1.411(5) . ?
C1 C7 1.409(4) . ?
C1 C15 1.463(4) . ?
C1 C49 1.378(4) . ?
C2 C40 1.403(4) . ?
C2 C41 1.398(4) . ?
C3 C19 1.392(4) . ?
C3 C21 1.419(4) 2_655 ?
C87 C6 1.484(4) . ?
C5 C45 1.502(4) . ?
C6 C43 1.424(4) . ?
C6 C46 1.407(4) . ?
C7 C18 1.393(4) . ?
C7 C33 1.517(4) . ?
C8 C22 1.401(4) . ?
C8 C34 1.482(4) . ?
C8 C41 1.377(4) . ?
C9 C38 1.482(4) . ?
C10 C36 1.435(4) . ?
C10 C45 1.394(4) . ?
C10 C59 1.560(4) . ?
C11 C11 1.452(6) 2_655 ?
C11 C32 1.415(4) . ?
C11 C61 1.437(4) . ?
C12 C13 1.537(4) . ?
C12 C27 1.524(4) . ?
C12 C47 1.572(4) . ?
C12 C58 1.548(4) . ?
C13 C26 1.401(4) . ?
C13 C38 1.403(4) . ?
C14 C30 1.379(5) . ?
C14 C36 1.443(4) . ?
C14 C53 1.412(4) . ?
C15 C28 1.407(4) . ?
C15 C46 1.402(4) . ?
C16 H16 0.9500 . ?
C16 C30 1.414(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C31 1.557(4) . ?
C17 C51 1.533(4) . ?
C18 H18 0.9500 . ?
C18 C39 1.436(4) . ?
C19 C21 1.400(4) . ?
C19 C43 1.465(4) . ?
C20 C26 1.454(4) . ?
C20 C27 1.399(4) . ?
C20 C29 1.398(4) . ?
C21 H21 0.9500 . ?
C22 C48 1.408(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(4) . ?
C23 C26 1.410(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(4) . ?
C25 C38 1.417(4) . ?
C25 C40 1.441(4) . ?
C27 C32 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C35 1.412(4) . ?
C29 H29 0.9500 . ?
C29 C61 1.368(4) . ?
C30 C59 1.528(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 0.9500 . ?
C33 C46 1.553(4) . ?
C33 C62 1.538(5) . ?
C33 C63 1.568(5) . ?
C34 C45 1.411(4) . ?
C34 C52 1.404(4) . ?
C35 H35 0.9500 . ?
C35 C43 1.388(4) . ?
C36 C57 1.392(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C47 1.515(5) . ?
C37 C60 1.541(5) . ?
C39 C55 1.399(5) . ?
C40 C48 1.404(4) . ?
C41 H41 0.9500 . ?
C42 C42 1.562(6) 2_655 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C51 1.531(4) . ?
C44 H44 0.9500 . ?
C44 C53 1.377(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C55 1.416(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C59 1.499(5) . ?
C50 C70 1.543(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52 0.9500 . ?
C52 C57 1.369(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C69 1.503(6) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C66 1.540(5) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C64 1.517(6) . ?
C59 C72 1.594(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C79 1.487(7) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C68 1.538(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C73 1.466(7) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C80B 1.506(11) . ?
C64 C80A 1.517(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C72 1.533(5) . ?
C65 C74 1.515(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.562(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C71 1.486(7) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C78 1.503(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C76 1.577(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C75 1.544(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C77 1.519(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C82 1.460(7) . ?
C74 H74B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74D 0.9900 . ?
C74 H74C 0.9900 . ?
C74 C85 1.474(10) . ?
C74 C85A 1.517(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C81 1.536(8) . ?
C75 C81A 1.530(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.503(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 H78C 0.9900 . ?
C78 H78D 0.9900 . ?
C78 C83 1.652(15) . ?
C78 C83A 1.65(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80B H80A 0.9899 . ?
C80B H80B 0.9899 . ?
C80B C86B 1.509(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C84 1.495(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86A C80A 1.546(12) . ?
C80A H80C 0.9897 . ?
C80A H80D 0.9903 . ?
C86B H86D 0.9798 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9802 . ?
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 C5 C45 C10 21.1(4) . . . . ?
O1 C5 C45 C34 -154.9(3) . . . . ?
O2 C87 C6 C43 -155.5(3) . . . . ?
O2 C87 C6 C46 18.5(4) . . . . ?
O3 C9 C38 C13 27.1(5) . . . . ?
O3 C9 C38 C25 -152.9(3) . . . . ?
N1 C5 C45 C10 -163.4(3) . . . . ?
N1 C5 C45 C34 20.7(4) . . . . ?
N1 C22 C48 C40 167.8(3) . . . . ?
N1 C56 C66 C67 73.0(4) . . . . ?
N2 C2 C40 C25 19.7(4) . . . . ?
N2 C2 C40 C48 -164.3(3) . . . . ?
N2 C2 C41 C8 169.4(3) . . . . ?
N2 C9 C38 C13 -157.6(3) . . . . ?
N2 C9 C38 C25 22.5(4) . . . . ?
N2 C54 C69 C76 71.4(5) . . . . ?
N3 C3 C19 C21 -168.0(2) . . . . ?
N3 C3 C19 C43 15.5(4) . . . . ?
N3 C87 C6 C43 16.1(4) . . . . ?
N3 C87 C6 C46 -169.9(3) . . . . ?
C4 C16 C30 C14 2.1(5) . . . . ?
C4 C16 C30 C59 179.3(3) . . . . ?
C4 C39 C55 C49 164.4(3) . . . . ?
C4 C44 C53 C14 0.9(5) . . . . ?
C1 C7 C18 C39 2.1(5) . . . . ?
C1 C7 C33 C46 11.9(3) . . . . ?
C1 C7 C33 C62 130.0(3) . . . . ?
C1 C7 C33 C63 -107.7(3) . . . . ?
C1 C15 C28 C35 161.8(3) . . . . ?
C1 C15 C46 C6 -169.3(3) . . . . ?
C1 C15 C46 C33 2.4(3) . . . . ?
C1 C49 C55 C39 2.6(5) . . . . ?
C2 N2 C9 O3 170.8(3) . . . . ?
C2 N2 C9 C38 -4.6(4) . . . . ?
C2 N2 C54 C69 -82.5(4) . . . . ?
C2 C40 C48 C22 -3.5(4) . . . . ?
C3 N3 C87 O2 -179.2(3) . . . . ?
C3 N3 C87 C6 9.2(4) . . . . ?
C3 N3 C31 C17 -86.4(3) . . . . ?
C3 C19 C21 C3 -0.9(3) . . . 2_655 ?
C3 C19 C43 C6 9.9(4) . . . . ?
C3 C19 C43 C35 -175.6(2) . . . . ?
C87 N3 C3 C19 -25.8(4) . . . . ?
C87 N3 C3 C21 154.5(2) . . . 2_655 ?
C87 N3 C31 C17 72.3(3) . . . . ?
C87 C6 C43 C19 -25.4(4) . . . . ?
C87 C6 C43 C35 159.9(3) . . . . ?
C87 C6 C46 C15 -165.7(3) . . . . ?
C87 C6 C46 C33 24.7(5) . . . . ?
C5 N1 C22 C8 -18.5(4) . . . . ?
C5 N1 C22 C48 162.2(3) . . . . ?
C5 N1 C56 C66 89.7(3) . . . . ?
C7 C1 C15 C28 -168.1(3) . . . . ?
C7 C1 C15 C46 5.2(3) . . . . ?
C7 C1 C49 C55 2.8(5) . . . . ?
C7 C18 C39 C4 -167.1(3) . . . . ?
C7 C18 C39 C55 3.1(5) . . . . ?
C7 C33 C46 C6 162.0(3) . . . . ?
C7 C33 C46 C15 -8.3(3) . . . . ?
C7 C33 C62 C68 -56.8(4) . . . . ?
C7 C33 C63 C73 60.3(4) . . . . ?
C8 C22 C48 C40 -11.5(4) . . . . ?
C8 C34 C45 C5 -22.0(4) . . . . ?
C8 C34 C45 C10 161.9(3) . . . . ?
C8 C34 C52 C57 -166.5(3) . . . . ?
C9 N2 C2 C40 -16.4(4) . . . . ?
C9 N2 C2 C41 166.1(3) . . . . ?
C9 N2 C54 C69 83.7(4) . . . . ?
C10 C36 C57 C52 -7.9(5) . . . . ?
C10 C59 C72 C65 -173.2(3) . . . . ?
C11 C11 C32 C27 -163.3(2) 2_655 . . . ?
C11 C11 C61 C29 165.8(2) 2_655 . . . ?
C12 C13 C26 C20 6.2(3) . . . . ?
C12 C13 C26 C23 178.5(3) . . . . ?
C12 C13 C38 C9 13.2(5) . . . . ?
C12 C13 C38 C25 -166.9(3) . . . . ?
C12 C27 C32 C11 172.6(3) . . . . ?
C12 C58 C64 C80B 174.7(9) . . . . ?
C12 C58 C64 C80A -169.9(7) . . . . ?
C13 C12 C27 C20 11.2(3) . . . . ?
C13 C12 C27 C32 -164.8(3) . . . . ?
C13 C12 C47 C37 -58.3(4) . . . . ?
C13 C12 C58 C64 50.2(4) . . . . ?
C14 C30 C59 C10 13.6(3) . . . . ?
C14 C30 C59 C50 136.4(3) . . . . ?
C14 C30 C59 C72 -97.5(3) . . . . ?
C14 C36 C57 C52 165.0(3) . . . . ?
C15 C1 C7 C18 166.9(3) . . . . ?
C15 C1 C7 C33 -11.1(4) . . . . ?
C15 C1 C49 C55 -167.0(3) . . . . ?
C15 C28 C35 C43 4.5(4) . . . . ?
C16 C4 C39 C18 150.2(3) . . . . ?
C16 C4 C39 C55 -19.6(5) . . . . ?
C16 C4 C44 C53 -6.4(5) . . . . ?
C16 C30 C59 C10 -163.8(3) . . . . ?
C16 C30 C59 C50 -41.1(4) . . . . ?
C16 C30 C59 C72 85.1(4) . . . . ?
C18 C7 C33 C46 -166.0(3) . . . . ?
C18 C7 C33 C62 -47.9(4) . . . . ?
C18 C7 C33 C63 74.5(4) . . . . ?
C18 C39 C55 C49 -5.5(5) . . . . ?
C20 C27 C32 C11 -3.1(4) . . . . ?
C20 C29 C61 C11 -1.4(5) . . . . ?
C21 C3 C19 C21 11.7(3) 2_655 . . . ?
C21 C3 C19 C43 -164.7(2) 2_655 . . . ?
C21 C19 C43 C6 -166.4(2) . . . . ?
C21 C19 C43 C35 8.2(4) . . . . ?
C22 N1 C5 O1 175.0(3) . . . . ?
C22 N1 C5 C45 -0.5(4) . . . . ?
C22 N1 C56 C66 -75.9(3) . . . . ?
C22 C8 C34 C45 3.8(4) . . . . ?
C22 C8 C34 C52 175.2(3) . . . . ?
C22 C8 C41 C2 -7.2(4) . . . . ?
C23 C24 C25 C38 10.3(5) . . . . ?
C23 C24 C25 C40 -162.5(3) . . . . ?
C24 C23 C26 C13 -7.2(5) . . . . ?
C24 C23 C26 C20 163.7(3) . . . . ?
C24 C25 C38 C9 167.9(3) . . . . ?
C24 C25 C38 C13 -12.0(4) . . . . ?
C24 C25 C40 C2 171.1(3) . . . . ?
C24 C25 C40 C48 -4.8(5) . . . . ?
C25 C40 C48 C22 172.4(3) . . . . ?
C26 C13 C38 C9 -175.7(3) . . . . ?
C26 C13 C38 C25 4.2(4) . . . . ?
C26 C20 C27 C12 -8.3(3) . . . . ?
C26 C20 C27 C32 168.2(3) . . . . ?
C26 C20 C29 C61 -164.0(3) . . . . ?
C26 C23 C24 C25 -0.8(5) . . . . ?
C27 C12 C13 C26 -10.3(3) . . . . ?
C27 C12 C13 C38 161.4(3) . . . . ?
C27 C12 C47 C37 53.0(3) . . . . ?
C27 C12 C58 C64 -62.1(4) . . . . ?
C27 C20 C26 C13 1.2(3) . . . . ?
C27 C20 C26 C23 -170.7(3) . . . . ?
C27 C20 C29 C61 6.3(5) . . . . ?
C28 C15 C46 C6 4.4(4) . . . . ?
C28 C15 C46 C33 176.1(3) . . . . ?
C28 C35 C43 C6 7.8(4) . . . . ?
C28 C35 C43 C19 -166.6(3) . . . . ?
C29 C20 C26 C13 172.4(3) . . . . ?
C29 C20 C26 C23 0.5(5) . . . . ?
C29 C20 C27 C12 179.5(3) . . . . ?
C29 C20 C27 C32 -4.1(4) . . . . ?
C30 C14 C36 C10 4.1(4) . . . . ?
C30 C14 C36 C57 -169.4(3) . . . . ?
C30 C14 C53 C44 6.4(5) . . . . ?
C30 C59 C72 C65 -67.1(4) . . . . ?
C31 N3 C3 C19 131.8(3) . . . . ?
C31 N3 C3 C21 -47.9(3) . . . 2_655 ?
C31 N3 C87 O2 23.0(4) . . . . ?
C31 N3 C87 C6 -148.6(2) . . . . ?
C31 C17 C51 C42 65.3(3) . . . . ?
C32 C11 C61 C29 -5.5(4) . . . . ?
C33 C7 C18 C39 179.8(3) . . . . ?
C33 C62 C68 C78 171.4(4) . . . . ?
C33 C63 C73 C82 -167.5(5) . . . . ?
C34 C8 C22 N1 16.6(4) . . . . ?
C34 C8 C22 C48 -164.1(3) . . . . ?
C34 C8 C41 C2 173.8(3) . . . . ?
C34 C52 C57 C36 3.9(5) . . . . ?
C36 C10 C45 C5 -170.3(3) . . . . ?
C36 C10 C45 C34 5.6(4) . . . . ?
C36 C10 C59 C30 -10.6(3) . . . . ?
C36 C10 C59 C50 -132.8(3) . . . . ?
C36 C10 C59 C72 100.8(3) . . . . ?
C36 C14 C30 C16 165.9(3) . . . . ?
C36 C14 C30 C59 -11.7(4) . . . . ?
C36 C14 C53 C44 -166.0(3) . . . . ?
C38 C13 C26 C20 -166.9(3) . . . . ?
C38 C13 C26 C23 5.4(4) . . . . ?
C38 C25 C40 C2 -1.8(4) . . . . ?
C38 C25 C40 C48 -177.7(3) . . . . ?
C39 C4 C16 C30 -167.8(3) . . . . ?
C39 C4 C44 C53 166.1(3) . . . . ?
C40 C2 C41 C8 -8.1(5) . . . . ?
C40 C25 C38 C9 -19.0(4) . . . . ?
C40 C25 C38 C13 161.1(3) . . . . ?
C41 C2 C40 C25 -162.7(3) . . . . ?
C41 C2 C40 C48 13.3(4) . . . . ?
C41 C8 C22 N1 -162.4(3) . . . . ?
C41 C8 C22 C48 16.9(4) . . . . ?
C41 C8 C34 C45 -177.2(3) . . . . ?
C41 C8 C34 C52 -5.8(4) . . . . ?
C42 C42 C51 C17 -165.05(18) 2_655 . . . ?
C43 C6 C46 C15 8.2(4) . . . . ?
C43 C6 C46 C33 -161.3(3) . . . . ?
C43 C19 C21 C3 175.3(2) . . . 2_655 ?
C44 C4 C16 C30 4.9(5) . . . . ?
C44 C4 C39 C18 -22.3(5) . . . . ?
C44 C4 C39 C55 167.8(3) . . . . ?
C45 C10 C36 C14 -171.0(3) . . . . ?
C45 C10 C36 C57 3.1(4) . . . . ?
C45 C10 C59 C30 164.3(3) . . . . ?
C45 C10 C59 C50 42.2(4) . . . . ?
C45 C10 C59 C72 -84.3(4) . . . . ?
C45 C34 C52 C57 4.8(5) . . . . ?
C46 C6 C43 C19 160.3(3) . . . . ?
C46 C6 C43 C35 -14.3(4) . . . . ?
C46 C15 C28 C35 -10.8(4) . . . . ?
C46 C33 C62 C68 54.3(4) . . . . ?
C46 C33 C63 C73 -49.7(4) . . . . ?
C47 C12 C13 C26 105.4(3) . . . . ?
C47 C12 C13 C38 -83.0(4) . . . . ?
C47 C12 C27 C20 -108.9(3) . . . . ?
C47 C12 C27 C32 75.0(4) . . . . ?
C47 C12 C58 C64 179.0(3) . . . . ?
C47 C37 C60 C79 175.2(4) . . . . ?
C49 C1 C7 C18 -5.2(5) . . . . ?
C49 C1 C7 C33 176.8(3) . . . . ?
C49 C1 C15 C28 2.8(6) . . . . ?
C49 C1 C15 C46 176.2(3) . . . . ?
C50 C59 C72 C65 59.5(4) . . . . ?
C50 C70 C75 C81 169.6(7) . . . . ?
C50 C70 C75 C81A 99.3(14) . . . . ?
C51 C17 C31 N3 49.0(3) . . . . ?
C52 C34 C45 C5 166.6(3) . . . . ?
C52 C34 C45 C10 -9.5(4) . . . . ?
C53 C14 C30 C16 -7.9(5) . . . . ?
C53 C14 C30 C59 174.5(3) . . . . ?
C53 C14 C36 C10 177.2(3) . . . . ?
C53 C14 C36 C57 3.7(6) . . . . ?
C54 N2 C2 C40 149.0(3) . . . . ?
C54 N2 C2 C41 -28.5(4) . . . . ?
C54 N2 C9 O3 5.2(4) . . . . ?
C54 N2 C9 C38 -170.2(3) . . . . ?
C54 C69 C76 C77 -91.6(5) . . . . ?
C56 N1 C5 O1 10.1(4) . . . . ?
C56 N1 C5 C45 -165.4(3) . . . . ?
C56 N1 C22 C8 146.1(3) . . . . ?
C56 N1 C22 C48 -33.2(4) . . . . ?
C56 C66 C67 C71 -98.2(4) . . . . ?
C58 C12 C13 C26 -128.3(3) . . . . ?
C58 C12 C13 C38 43.3(4) . . . . ?
C58 C12 C27 C20 131.3(3) . . . . ?
C58 C12 C27 C32 -44.7(4) . . . . ?
C58 C12 C47 C37 173.4(3) . . . . ?
C58 C64 C80B C86B 167.9(10) . . . . ?
C58 C64 C80A C86A -103.0(17) . . . . ?
C59 C10 C36 C14 4.8(3) . . . . ?
C59 C10 C36 C57 178.9(3) . . . . ?
C59 C10 C45 C5 15.1(5) . . . . ?
C59 C10 C45 C34 -169.0(3) . . . . ?
C59 C50 C70 C75 174.7(4) . . . . ?
C60 C37 C47 C12 179.7(3) . . . . ?
C61 C11 C32 C27 7.7(4) . . . . ?
C62 C33 C46 C6 43.4(4) . . . . ?
C62 C33 C46 C15 -126.9(3) . . . . ?
C62 C33 C63 C73 -176.7(4) . . . . ?
C62 C68 C78 C83 -176.5(6) . . . . ?
C62 C68 C78 C83A 62(4) . . . . ?
C63 C33 C46 C6 -83.5(4) . . . . ?
C63 C33 C46 C15 106.2(3) . . . . ?
C63 C33 C62 C68 -177.1(3) . . . . ?
C63 C73 C82 C84 171.9(7) . . . . ?
C66 C67 C71 C77 163.1(3) . . . . ?
C67 C71 C77 C76 -172.3(4) . . . . ?
C69 C76 C77 C71 158.5(4) . . . . ?
C70 C50 C59 C10 45.0(4) . . . . ?
C70 C50 C59 C30 -69.0(4) . . . . ?
C70 C50 C59 C72 168.1(3) . . . . ?
C72 C65 C74 C85 27.5(16) . . . . ?
C72 C65 C74 C85A -179.6(10) . . . . ?
C74 C65 C72 C59 -177.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.005 -0.244 -0.639 5330.6 1833.2 '32 CH2Cl2,24 CH3CN'
