#------------------------------------------------------------------------------
#$Date: 2020-04-05 14:10:04 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157365.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_7157365
loop_
_publ_author_name
'Yao, Huan'
'Wang, Xiaoping'
'Xie, Mo'
'Wang, Yu-Mei'
'Quan, Mao'
'Yang, Liu-Pan'
'Jiang, Wei'
_publ_section_title
;
 Mono-functionalized derivatives and revised configurational assignment of
 amide naphthotubes.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1900
_journal_page_last               1909
_journal_paper_doi               10.1039/d0ob00290a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety
'C58 H42 N2 O18, 2(C2 H6 O), C4 H8 O, C2 H3 N'
_chemical_formula_sum            'C68 H65 N3 O21'
_chemical_formula_weight         1260.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.438(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6966(10)
_cell_length_b                   19.0196(10)
_cell_length_c                   18.8502(10)
_cell_measurement_reflns_used    9659
_cell_measurement_temperature    100.03
_cell_measurement_theta_max      59.682
_cell_measurement_theta_min      2.849
_cell_volume                     6239.4(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.03
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76181
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        59.748
_diffrn_reflns_theta_max         59.748
_diffrn_reflns_theta_min         2.849
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1062 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.8654. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0715
_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)+(0.0978P)²+13.5255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7315
_reflns_number_total             9043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00290a2.cif
_cod_data_source_block           p21n
_cod_depositor_comments
'Adding full bibliography for 7157362--7157365.cif.'
_cod_database_code               7157365
_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_max   0.921
_shelx_estimated_absorpt_t_min   0.787
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O20A-C27A
 1.3 with sigma of 0.02
 O21A-C27A
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27B) = Uanis(C27A)
4. Others
 Sof(H26C)=Sof(H26D)=Sof(O20B)=Sof(O21B)=Sof(H21B)=Sof(C27B)=1-FVAR(1)
 Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(O20A)=Sof(H20A)=Sof(O21A)=FVAR(1)
 Sof(H67C)=Sof(H67D)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(H67A)=Sof(H67B)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C28(H28), C3(H3), C1(H1A)
5.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C29(H29A,H29B), C41(H41A,H41B), C14(H14A,
 H14B), C53(H53A,H53B), C2(H2A,H2B), C66(H66A,H66B), C67(H67A,H67B), C67(H67C,
 H67D), C26(H26A,H26B), C26(H26C,H26D), C62(H62A,H62B), C61(H61A,H61B),
 C59(H59A,H59B), C60(H60A,H60B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C37(H37), C46(H46), C50(H50), C34(H34), C49(H49), C33(H33),
 C45(H45), C19(H19), C18(H18), C38(H38), C13(H13), C12(H12A), C4(H4), C5(H5),
 C22(H22), C23(H23)
5.d Tetrahedral OH refined with riding coordinates:
 O12(H12), O17(H17), O20A(H20A), O21B(H21B)
5.e Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C68A(H68A,H68B,H68C), C68B(H68D,
 H68E,H68F)
5.f Idealised tetrahedral OH refined as rotating group:
 O15(H15), O8(H8), O16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O -0.07231(14) 0.98928(14) 0.23210(14) 0.0385(6) Uani 1 1 d . . . . .
O7 O 0.33475(14) 0.61547(13) 0.31428(15) 0.0365(6) Uani 1 1 d . . . . .
O3 O -0.00099(15) 0.99963(14) 0.15609(14) 0.0399(6) Uani 1 1 d . . . . .
O10 O 0.41231(14) 0.87171(13) 0.38980(15) 0.0381(6) Uani 1 1 d . . . . .
O2 O -0.16627(15) 0.65113(15) 0.15495(14) 0.0415(7) Uani 1 1 d . . . . .
O11 O 0.54961(14) 0.81139(14) 0.42473(15) 0.0381(6) Uani 1 1 d . . . . .
O12 O 0.60849(15) 0.91213(13) 0.47537(16) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.6423 0.9037 0.4570 0.063 Uiso 1 1 calc R . . . .
O13 O 0.14117(16) 0.90104(14) 0.65938(14) 0.0418(7) Uani 1 1 d . . . . .
O15 O 0.27272(17) 0.93236(15) 0.84557(15) 0.0456(7) Uani 1 1 d . . . . .
H15 H 0.2804 0.9125 0.8875 0.068 Uiso 1 1 calc GR . . . .
O8 O 0.43773(16) 0.71050(15) 0.37485(15) 0.0452(7) Uani 1 1 d . . . . .
H8 H 0.4724 0.7400 0.3960 0.068 Uiso 1 1 calc GR . . . .
O17 O 0.73712(16) 0.85432(15) 0.51221(18) 0.0507(7) Uani 1 1 d . . . . .
H17 H 0.7326 0.8364 0.5511 0.076 Uiso 1 1 calc R . . . .
O1 O -0.10085(15) 0.63623(18) 0.07408(15) 0.0520(8) Uani 1 1 d . . . . .
N2 N 0.27716(17) 0.76006(15) 0.25313(17) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.2633 0.7548 0.2927 0.038 Uiso 1 1 calc R . . . .
O14 O 0.17644(17) 0.85588(17) 0.80296(16) 0.0506(7) Uani 1 1 d . . . . .
O16 O 0.31912(18) 0.89272(17) 0.98699(17) 0.0552(8) Uani 1 1 d . . . . .
H16 H 0.3455 0.8557 0.9979 0.083 Uiso 1 1 calc GR . . . .
O5 O -0.08853(17) 0.72317(16) 0.52774(18) 0.0547(8) Uani 1 1 d . . . . .
N1 N 0.02020(18) 0.77223(15) 0.52938(18) 0.0359(7) Uani 1 1 d . . . . .
H1 H 0.0627 0.7658 0.5204 0.043 Uiso 1 1 calc R . . . .
O19 O 0.0686(2) 0.61605(16) 0.58680(17) 0.0609(9) Uani 1 1 d . . . . .
O6 O 0.27536(19) 0.71314(17) 0.14293(17) 0.0577(9) Uani 1 1 d . . . . .
O9 O 0.4797(2) 0.66108(18) 0.49022(18) 0.0682(10) Uani 1 1 d . . . . .
C36 C 0.06582(19) 0.96896(17) 0.43093(19) 0.0265(8) Uani 1 1 d . . . . .
C43 C 0.1156(2) 0.98904(17) 0.2695(2) 0.0284(8) Uani 1 1 d . . . . .
O18 O 0.2339(2) 0.73270(19) 0.3814(2) 0.0707(10) Uani 1 1 d . . . . .
C37 C 0.1335(2) 0.99671(18) 0.48621(19) 0.0285(8) Uani 1 1 d . . . . .
H37 H 0.1625 1.0305 0.4709 0.034 Uiso 1 1 calc R . . . .
C31 C 0.0372(2) 0.99007(18) 0.3527(2) 0.0283(8) Uani 1 1 d . . . . .
C47 C 0.2170(2) 0.91136(17) 0.2578(2) 0.0279(8) Uani 1 1 d . . . . .
C35 C 0.0234(2) 0.91945(17) 0.4575(2) 0.0287(8) Uani 1 1 d . . . . .
C48 C 0.1922(2) 0.96152(17) 0.30060(19) 0.0267(8) Uani 1 1 d . . . . .
C40 C 0.0516(2) 0.89687(17) 0.5347(2) 0.0303(8) Uani 1 1 d . . . . .
C32 C -0.0348(2) 0.96764(19) 0.3065(2) 0.0323(8) Uani 1 1 d . . . . .
C44 C 0.0714(2) 0.97189(19) 0.1959(2) 0.0316(8) Uani 1 1 d . . . . .
C25 C -0.0122(2) 0.65994(19) 0.4705(2) 0.0333(8) Uani 1 1 d . . . . .
C30 C 0.0809(2) 1.03551(18) 0.3148(2) 0.0298(8) Uani 1 1 d . . . . .
H30 H 0.1218 1.0637 0.3537 0.036 Uiso 1 1 calc R . . . .
C20 C -0.0492(2) 0.65775(18) 0.3902(2) 0.0318(8) Uani 1 1 d . . . . .
C46 C 0.1661(2) 0.89286(18) 0.1837(2) 0.0312(8) Uani 1 1 d . . . . .
H46 H 0.1810 0.8583 0.1556 0.037 Uiso 1 1 calc R . . . .
C50 C 0.3195(2) 0.95774(19) 0.3996(2) 0.0343(8) Uani 1 1 d . . . . .
H50 H 0.3552 0.9748 0.4465 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0272(2) 0.60529(18) 0.3475(2) 0.0319(8) Uani 1 1 d . . . . .
C39 C 0.1180(2) 0.92551(18) 0.5855(2) 0.0311(8) Uani 1 1 d . . . . .
C16 C -0.0625(2) 0.60493(19) 0.2660(2) 0.0333(8) Uani 1 1 d . . . . .
C51 C 0.3416(2) 0.90475(18) 0.3591(2) 0.0317(8) Uani 1 1 d . . . . .
C34 C -0.0481(2) 0.89449(19) 0.4048(2) 0.0325(8) Uani 1 1 d . . . . .
H34 H -0.0759 0.8601 0.4207 0.039 Uiso 1 1 calc R . . . .
C49 C 0.2465(2) 0.98431(18) 0.3707(2) 0.0317(8) Uani 1 1 d . . . . .
H49 H 0.2319 1.0192 0.3989 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2181(2) 0.64953(19) 0.2216(2) 0.0323(8) Uani 1 1 d . . . . .
C11 C 0.2559(2) 0.60703(19) 0.2817(2) 0.0353(9) Uani 1 1 d . . . . .
C8 C 0.0952(2) 0.59662(19) 0.2132(2) 0.0338(9) Uani 1 1 d . . . . .
C9 C 0.1367(2) 0.64413(19) 0.1837(2) 0.0349(9) Uani 1 1 d . . . . .
C33 C -0.0771(2) 0.91892(19) 0.3321(2) 0.0337(8) Uani 1 1 d . . . . .
H33 H -0.1259 0.9032 0.2985 0.040 Uiso 1 1 calc R . . . .
C45 C 0.0962(2) 0.92391(19) 0.1526(2) 0.0340(8) Uani 1 1 d . . . . .
H45 H 0.0639 0.9133 0.1016 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3172(2) 0.82460(18) 0.2481(2) 0.0325(8) Uani 1 1 d . . . . .
H55A H 0.3043 0.8377 0.1940 0.039 Uiso 1 1 calc R . . . .
H55B H 0.3734 0.8175 0.2717 0.039 Uiso 1 1 calc R . . . .
C7 C 0.0127(2) 0.5960(2) 0.1795(2) 0.0360(9) Uani 1 1 d . . . . .
C19 C -0.1093(2) 0.70550(19) 0.3503(2) 0.0341(9) Uani 1 1 d . . . . .
H19 H -0.1237 0.7412 0.3778 0.041 Uiso 1 1 calc R . . . .
C18 C -0.1462(2) 0.7008(2) 0.2741(2) 0.0354(9) Uani 1 1 d . . . . .
H18 H -0.1879 0.7313 0.2486 0.042 Uiso 1 1 calc R . . . .
C52 C 0.2926(2) 0.88231(17) 0.2893(2) 0.0286(8) Uani 1 1 d . . . . .
C17 C -0.1225(2) 0.6505(2) 0.2325(2) 0.0359(9) Uani 1 1 d . . . . .
C38 C 0.1586(2) 0.97644(18) 0.5611(2) 0.0308(8) Uani 1 1 d . . . . .
H38 H 0.2038 0.9969 0.5968 0.037 Uiso 1 1 calc R . . . .
C28 C -0.0354(2) 1.0384(2) 0.1997(2) 0.0376(9) Uani 1 1 d . . . . .
H28 H -0.0758 1.0696 0.1642 0.045 Uiso 1 1 calc R . . . .
C58 C -0.0296(2) 0.72009(19) 0.5131(2) 0.0337(9) Uani 1 1 d . . . . .
C54 C 0.5480(2) 0.8731(2) 0.4411(2) 0.0341(9) Uani 1 1 d . . . . .
C56 C 0.2605(2) 0.7091(2) 0.2022(2) 0.0358(9) Uani 1 1 d . . . . .
C57 C 0.0101(2) 0.84009(18) 0.5614(2) 0.0353(9) Uani 1 1 d . . . . .
H57A H 0.0311 0.8376 0.6177 0.042 Uiso 1 1 calc R . . . .
H57B H -0.0453 0.8515 0.5446 0.042 Uiso 1 1 calc R . . . .
C29 C 0.0216(2) 1.0838(2) 0.2584(2) 0.0355(9) Uani 1 1 d . . . . .
H29A H -0.0047 1.1125 0.2853 0.043 Uiso 1 1 calc R . . . .
H29B H 0.0471 1.1159 0.2337 0.043 Uiso 1 1 calc R . . . .
C41 C 0.2039(2) 0.9341(2) 0.7158(2) 0.0359(9) Uani 1 1 d . . . . .
H41A H 0.1937 0.9851 0.7169 0.043 Uiso 1 1 calc R . . . .
H41B H 0.2509 0.9280 0.7040 0.043 Uiso 1 1 calc R . . . .
C3 C -0.0388(2) 0.5568(2) 0.2137(2) 0.0363(9) Uani 1 1 d . . . . .
H3 H -0.0120 0.5141 0.2421 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1380(2) 0.55177(19) 0.2736(2) 0.0365(9) Uani 1 1 d . . . . .
H13 H 0.1117 0.5177 0.2918 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2162(2) 0.55609(19) 0.3067(2) 0.0373(9) Uani 1 1 d . . . . .
H12A H 0.2437 0.5247 0.3465 0.045 Uiso 1 1 calc R . . . .
C4 C 0.0963(2) 0.6869(2) 0.1204(2) 0.0392(9) Uani 1 1 d . . . . .
H4 H 0.1235 0.7196 0.1017 0.047 Uiso 1 1 calc R . . . .
C42 C 0.2152(2) 0.9017(2) 0.7922(2) 0.0378(9) Uani 1 1 d . . . . .
C6 C -0.0219(2) 0.6356(2) 0.1159(2) 0.0408(10) Uani 1 1 d . . . . .
C5 C 0.0189(2) 0.6815(2) 0.0861(2) 0.0443(10) Uani 1 1 d . . . . .
H5 H -0.0077 0.7087 0.0421 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0401(2) 0.6103(2) 0.5086(2) 0.0393(9) Uani 1 1 d . . . . .
C14 C 0.3708(2) 0.6099(2) 0.3950(2) 0.0401(9) Uani 1 1 d . . . . .
H14A H 0.3916 0.5618 0.4087 0.048 Uiso 1 1 calc R . . . .
H14B H 0.3323 0.6183 0.4188 0.048 Uiso 1 1 calc R . . . .
C22 C 0.0273(2) 0.55478(19) 0.3903(2) 0.0377(9) Uani 1 1 d . . . . .
H22 H 0.0422 0.5187 0.3638 0.045 Uiso 1 1 calc R . . . .
C23 C 0.0591(2) 0.5557(2) 0.4677(2) 0.0411(10) Uani 1 1 d . . . . .
H23 H 0.0940 0.5199 0.4941 0.049 Uiso 1 1 calc R . . . .
C53 C 0.4759(2) 0.9152(2) 0.4270(2) 0.0382(9) Uani 1 1 d . . . . .
H53A H 0.4739 0.9320 0.4760 0.046 Uiso 1 1 calc R . . . .
H53B H 0.4751 0.9567 0.3949 0.046 Uiso 1 1 calc R . . . .
C15 C 0.4357(2) 0.6633(2) 0.4253(2) 0.0412(9) Uani 1 1 d . . . . .
C2 C -0.1124(2) 0.5360(2) 0.1485(2) 0.0462(11) Uani 1 1 d . . . . .
H2A H -0.1006 0.5033 0.1135 0.055 Uiso 1 1 calc R . . . .
H2B H -0.1481 0.5123 0.1687 0.055 Uiso 1 1 calc R . . . .
C1 C -0.1483(2) 0.6018(2) 0.1071(2) 0.0462(11) Uani 1 1 d . . . . .
H1A H -0.1973 0.5885 0.0651 0.055 Uiso 1 1 calc R . . . .
C64 C -0.0013(3) 0.3432(3) 0.2711(3) 0.0656(14) Uani 1 1 d . . . . .
C66 C 0.7377(3) 0.7983(3) 0.4586(3) 0.0649(14) Uani 1 1 d . . . . .
H66A H 0.6946 0.7654 0.4515 0.078 Uiso 1 1 calc R . . . .
H66B H 0.7864 0.7715 0.4793 0.078 Uiso 1 1 calc R . . . .
C67 C 0.2741(3) 0.8977(3) 1.0331(3) 0.0687(14) Uani 1 1 d . . . . .
H67A H 0.2720 0.8508 1.0551 0.082 Uiso 0.54(4) 1 calc R . P A 1
H67B H 0.3000 0.9301 1.0760 0.082 Uiso 0.54(4) 1 calc R . P A 1
H67C H 0.3068 0.9046 1.0874 0.082 Uiso 0.46(4) 1 calc R . P A 2
H67D H 0.2420 0.8553 1.0282 0.082 Uiso 0.46(4) 1 calc R . P A 2
C26 C 0.1356(3) 0.5813(4) 0.6310(3) 0.0793(17) Uani 1 1 d . . . . .
H26A H 0.1357 0.5322 0.6136 0.095 Uiso 0.694(6) 1 calc R . P B 1
H26B H 0.1417 0.5811 0.6854 0.095 Uiso 0.694(6) 1 calc R . P B 1
H26C H 0.1199 0.5322 0.6353 0.095 Uiso 0.306(6) 1 calc R . P B 2
H26D H 0.1677 0.5793 0.5994 0.095 Uiso 0.306(6) 1 calc R . P B 2
C65 C 0.7302(3) 0.8303(3) 0.3848(3) 0.0754(15) Uani 1 1 d . . . . .
H65A H 0.7272 0.7931 0.3478 0.113 Uiso 1 1 calc GR . . . .
H65B H 0.7751 0.8600 0.3915 0.113 Uiso 1 1 calc GR . . . .
H65C H 0.6835 0.8590 0.3661 0.113 Uiso 1 1 calc GR . . . .
C63 C -0.0155(4) 0.2701(3) 0.2724(3) 0.0860(19) Uani 1 1 d . . . . .
H63A H -0.0296 0.2509 0.2208 0.129 Uiso 1 1 calc GR . . . .
H63B H -0.0577 0.2623 0.2906 0.129 Uiso 1 1 calc GR . . . .
H63C H 0.0309 0.2465 0.3065 0.129 Uiso 1 1 calc GR . . . .
N3 N 0.0198(4) 0.3977(3) 0.2764(5) 0.130(3) Uani 1 1 d . . . . .
C62 C 0.2616(4) 0.7694(3) 0.4522(3) 0.0778(16) Uani 1 1 d . . . . .
H62A H 0.3031 0.8025 0.4537 0.093 Uiso 1 1 calc R . . . .
H62B H 0.2821 0.7359 0.4952 0.093 Uiso 1 1 calc R . . . .
C61 C 0.1949(4) 0.8082(4) 0.4572(4) 0.105(2) Uani 1 1 d . . . . .
H61A H 0.1948 0.8060 0.5097 0.127 Uiso 1 1 calc R . . . .
H61B H 0.1965 0.8581 0.4431 0.127 Uiso 1 1 calc R . . . .
C59 C 0.1518(4) 0.7345(5) 0.3550(5) 0.138(4) Uani 1 1 d . . . . .
H59A H 0.1311 0.7554 0.3034 0.165 Uiso 1 1 calc R . . . .
H59B H 0.1316 0.6860 0.3517 0.165 Uiso 1 1 calc R . . . .
C60 C 0.1276(4) 0.7740(5) 0.4044(6) 0.147(4) Uani 1 1 d . . . . .
H60A H 0.1040 0.7431 0.4320 0.177 Uiso 1 1 calc R . . . .
H60B H 0.0891 0.8094 0.3755 0.177 Uiso 1 1 calc R . . . .
C68A C 0.1984(13) 0.922(2) 0.9947(11) 0.092(8) Uani 0.54(4) 1 d . . P A 1
H68A H 0.1991 0.9621 0.9628 0.138 Uiso 0.54(4) 1 calc GR . P A 1
H68B H 0.1758 0.9355 1.0320 0.138 Uiso 0.54(4) 1 calc GR . P A 1
H68C H 0.1677 0.8838 0.9625 0.138 Uiso 0.54(4) 1 calc GR . P A 1
C27A C 0.2033(5) 0.6275(5) 0.6175(6) 0.101(3) Uani 0.694(6) 1 d D . P B 1
O20A O 0.1877(4) 0.6903(7) 0.5843(4) 0.192(6) Uani 0.694(6) 1 d D . P B 1
H20A H 0.1683 0.6853 0.5368 0.288 Uiso 0.694(6) 1 calc R . P B 1
O21A O 0.2647(5) 0.6090(6) 0.6683(8) 0.233(8) Uani 0.694(6) 1 d D . P B 1
O20B O 0.2028(8) 0.5637(7) 0.7622(7) 0.084(4) Uani 0.306(6) 1 d . . P B 2
O21B O 0.2084(13) 0.6626(7) 0.7089(9) 0.131(8) Uani 0.306(6) 1 d . . P B 2
H21B H 0.2144 0.6756 0.6689 0.197 Uiso 0.306(6) 1 calc R . P B 2
C27B C 0.1833(12) 0.5989(12) 0.7008(13) 0.101(3) Uani 0.306(6) 1 d . . P B 2
C68B C 0.2211(15) 0.967(2) 0.9983(11) 0.085(8) Uani 0.46(4) 1 d . . P A 2
H68D H 0.2531 1.0093 1.0121 0.127 Uiso 0.46(4) 1 calc GR . P A 2
H68E H 0.1803 0.9701 1.0193 0.127 Uiso 0.46(4) 1 calc GR . P A 2
H68F H 0.1980 0.9631 0.9427 0.127 Uiso 0.46(4) 1 calc GR . 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C32 O4 C28 119.0(3) . . ?
C11 O7 C14 118.5(3) . . ?
C44 O3 C28 116.2(3) . . ?
C51 O10 C53 116.4(3) . . ?
C17 O2 C1 118.4(3) . . ?
C54 O12 H12 109.5 . . ?
C39 O13 C41 118.5(3) . . ?
C42 O15 H15 109.5 . . ?
C15 O8 H8 109.5 . . ?
C66 O17 H17 109.5 . . ?
C6 O1 C1 116.8(3) . . ?
C55 N2 H2 117.9 . . ?
C56 N2 H2 117.9 . . ?
C56 N2 C55 124.2(3) . . ?
C67 O16 H16 109.5 . . ?
C58 N1 H1 117.5 . . ?
C58 N1 C57 124.9(3) . . ?
C57 N1 H1 117.5 . . ?
C24 O19 C26 121.0(4) . . ?
C37 C36 C31 123.5(3) . . ?
C37 C36 C35 116.6(3) . . ?
C31 C36 C35 119.9(3) . . ?
C48 C43 C30 123.1(3) . . ?
C44 C43 C48 118.1(3) . . ?
C44 C43 C30 118.8(3) . . ?
C62 O18 C59 106.9(4) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.1(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C31 C30 125.2(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C30 116.3(3) . . ?
C46 C47 C48 118.8(3) . . ?
C46 C47 C52 121.4(3) . . ?
C52 C47 C48 119.8(3) . . ?
C40 C35 C36 120.7(3) . . ?
C40 C35 C34 121.1(3) . . ?
C34 C35 C36 118.2(3) . . ?
C47 C48 C43 119.5(3) . . ?
C49 C48 C43 122.7(3) . . ?
C49 C48 C47 117.7(3) . . ?
C35 C40 C57 120.7(3) . . ?
C39 C40 C35 119.8(3) . . ?
C39 C40 C57 119.5(3) . . ?
O4 C32 C33 113.7(3) . . ?
C31 C32 O4 124.5(3) . . ?
C31 C32 C33 121.8(3) . . ?
O3 C44 C45 113.2(3) . . ?
C43 C44 O3 124.4(3) . . ?
C43 C44 C45 122.4(3) . . ?
C20 C25 C58 118.6(3) . . ?
C24 C25 C20 121.4(3) . . ?
C24 C25 C58 120.0(3) . . ?
C43 C30 C31 110.0(3) . . ?
C43 C30 H30 110.7 . . ?
C43 C30 C29 107.9(3) . . ?
C31 C30 H30 110.7 . . ?
C29 C30 C31 106.7(3) . . ?
C29 C30 H30 110.7 . . ?
C25 C20 C21 119.4(3) . . ?
C25 C20 C19 121.8(3) . . ?
C19 C20 C21 118.7(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.6(3) . . ?
C20 C21 C16 119.4(3) . . ?
C22 C21 C20 116.5(3) . . ?
C22 C21 C16 124.0(3) . . ?
O13 C39 C38 123.7(3) . . ?
C40 C39 O13 116.1(3) . . ?
C40 C39 C38 120.2(3) . . ?
C21 C16 C3 124.5(3) . . ?
C17 C16 C21 117.8(3) . . ?
C17 C16 C3 117.6(3) . . ?
O10 C51 C50 121.3(3) . . ?
C52 C51 O10 117.5(3) . . ?
C52 C51 C50 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 H49 119.0 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C56 119.4(3) . . ?
C9 C10 C56 119.5(3) . . ?
O7 C11 C12 122.7(4) . . ?
C10 C11 O7 116.5(3) . . ?
C10 C11 C12 120.8(4) . . ?
C9 C8 C7 118.7(4) . . ?
C13 C8 C9 117.9(3) . . ?
C13 C8 C7 123.5(3) . . ?
C10 C9 C8 118.7(4) . . ?
C4 C9 C10 121.6(3) . . ?
C4 C9 C8 119.6(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
N2 C55 H55A 110.0 . . ?
N2 C55 H55B 110.0 . . ?
N2 C55 C52 108.6(3) . . ?
H55A C55 H55B 108.4 . . ?
C52 C55 H55A 110.0 . . ?
C52 C55 H55B 110.0 . . ?
C8 C7 C3 123.7(4) . . ?
C6 C7 C8 118.2(4) . . ?
C6 C7 C3 118.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(4) . . ?
C17 C18 H18 120.1 . . ?
C47 C52 C55 120.5(3) . . ?
C51 C52 C47 119.5(3) . . ?
C51 C52 C55 119.9(3) . . ?
O2 C17 C18 113.3(3) . . ?
C16 C17 O2 123.8(3) . . ?
C16 C17 C18 122.9(4) . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
O4 C28 H28 108.1 . . ?
O4 C28 C29 112.8(3) . . ?
O3 C28 O4 107.4(3) . . ?
O3 C28 H28 108.1 . . ?
O3 C28 C29 112.1(3) . . ?
C29 C28 H28 108.1 . . ?
O5 C58 N1 121.7(3) . . ?
O5 C58 C25 122.9(3) . . ?
N1 C58 C25 115.3(3) . . ?
O11 C54 O12 125.0(3) . . ?
O11 C54 C53 124.9(3) . . ?
O12 C54 C53 110.0(3) . . ?
N2 C56 C10 112.5(3) . . ?
O6 C56 N2 122.4(4) . . ?
O6 C56 C10 125.0(3) . . ?
N1 C57 C40 109.4(3) . . ?
N1 C57 H57A 109.8 . . ?
N1 C57 H57B 109.8 . . ?
C40 C57 H57A 109.8 . . ?
C40 C57 H57B 109.8 . . ?
H57A C57 H57B 108.3 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
C28 C29 C30 107.9(3) . . ?
C28 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O13 C41 H41A 109.9 . . ?
O13 C41 H41B 109.9 . . ?
O13 C41 C42 108.9(3) . . ?
H41A C41 H41B 108.3 . . ?
C42 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
C16 C3 C7 110.8(3) . . ?
C16 C3 H3 110.5 . . ?
C7 C3 H3 110.5 . . ?
C2 C3 C16 106.7(3) . . ?
C2 C3 C7 107.9(3) . . ?
C2 C3 H3 110.5 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12A 120.1 . . ?
C9 C4 H4 119.7 . . ?
C5 C4 C9 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
O15 C42 C41 109.9(3) . . ?
O14 C42 O15 124.9(4) . . ?
O14 C42 C41 125.2(4) . . ?
O1 C6 C5 112.6(4) . . ?
C7 C6 O1 124.5(4) . . ?
C7 C6 C5 122.9(4) . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
O19 C24 C23 124.5(4) . . ?
C25 C24 O19 115.7(3) . . ?
C25 C24 C23 119.7(4) . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 C15 110.6(3) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C21 C22 H22 118.6 . . ?
C23 C22 C21 122.9(4) . . ?
C23 C22 H22 118.6 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
O10 C53 C54 108.3(3) . . ?
O10 C53 H53A 110.0 . . ?
O10 C53 H53B 110.0 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O8 C15 C14 114.3(3) . . ?
O9 C15 O8 124.8(4) . . ?
O9 C15 C14 120.9(4) . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 C3 107.7(3) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
O2 C1 C2 112.7(3) . . ?
O2 C1 H1A 107.9 . . ?
O1 C1 O2 107.7(3) . . ?
O1 C1 C2 112.5(3) . . ?
O1 C1 H1A 107.9 . . ?
C2 C1 H1A 107.9 . . ?
N3 C64 C63 170.2(8) . . ?
O17 C66 H66A 109.9 . . ?
O17 C66 H66B 109.9 . . ?
O17 C66 C65 109.0(4) . . ?
H66A C66 H66B 108.3 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
O16 C67 H67A 108.6 . . ?
O16 C67 H67B 108.6 . . ?
O16 C67 H67C 111.3 . . ?
O16 C67 H67D 111.3 . . ?
O16 C67 C68B 102.5(11) . . ?
H67A C67 H67B 107.6 . . ?
H67C C67 H67D 109.2 . . ?
C68A C67 O16 114.6(7) . . ?
C68A C67 H67A 108.6 . . ?
C68A C67 H67B 108.6 . . ?
C68B C67 H67C 111.3 . . ?
C68B C67 H67D 111.3 . . ?
O19 C26 H26A 111.1 . . ?
O19 C26 H26B 111.1 . . ?
O19 C26 H26C 105.6 . . ?
O19 C26 H26D 105.6 . . ?
O19 C26 C27A 103.3(5) . . ?
H26A C26 H26B 109.1 . . ?
H26C C26 H26D 106.1 . . ?
C27A C26 H26A 111.1 . . ?
C27A C26 H26B 111.1 . . ?
C27B C26 O19 127.0(12) . . ?
C27B C26 H26C 105.6 . . ?
C27B C26 H26D 105.6 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O18 C62 H62A 110.5 . . ?
O18 C62 H62B 110.5 . . ?
O18 C62 C61 106.0(5) . . ?
H62A C62 H62B 108.7 . . ?
C61 C62 H62A 110.5 . . ?
C61 C62 H62B 110.5 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.7 . . ?
C60 C61 C62 105.9(5) . . ?
C60 C61 H61A 110.6 . . ?
C60 C61 H61B 110.6 . . ?
O18 C59 H59A 109.5 . . ?
O18 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 O18 110.5(6) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C61 C60 H60A 110.4 . . ?
C61 C60 H60B 110.4 . . ?
C59 C60 C61 106.8(6) . . ?
C59 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C67 C68A H68A 109.5 . . ?
C67 C68A H68B 109.5 . . ?
C67 C68A H68C 109.5 . . ?
H68A C68A H68B 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
O20A C27A C26 120.4(8) . . ?
O21A C27A C26 106.1(10) . . ?
O21A C27A O20A 126.6(10) . . ?
C27A O20A H20A 109.5 . . ?
C27B O21B H21B 109.5 . . ?
O20B C27B C26 129.1(19) . . ?
O20B C27B O21B 114.7(19) . . ?
O21B C27B C26 115.9(18) . . ?
C67 C68B H68D 109.5 . . ?
C67 C68B H68E 109.5 . . ?
C67 C68B H68F 109.5 . . ?
H68D C68B H68E 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 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
O4 C32 1.381(4) . ?
O4 C28 1.425(5) . ?
O7 C11 1.383(4) . ?
O7 C14 1.425(5) . ?
O3 C44 1.390(4) . ?
O3 C28 1.422(4) . ?
O10 C51 1.385(4) . ?
O10 C53 1.407(4) . ?
O2 C17 1.390(5) . ?
O2 C1 1.424(5) . ?
O11 C54 1.218(5) . ?
O12 H12 0.8400 . ?
O12 C54 1.309(4) . ?
O13 C39 1.380(4) . ?
O13 C41 1.411(5) . ?
O15 H15 0.8400 . ?
O15 C42 1.311(5) . ?
O8 H8 0.8400 . ?
O8 C15 1.317(5) . ?
O17 H17 0.8400 . ?
O17 C66 1.471(6) . ?
O1 C6 1.397(5) . ?
O1 C1 1.417(5) . ?
N2 H2 0.8800 . ?
N2 C55 1.458(5) . ?
N2 C56 1.319(5) . ?
O14 C42 1.197(5) . ?
O16 H16 0.8400 . ?
O16 C67 1.417(6) . ?
O5 C58 1.232(5) . ?
N1 H1 0.8800 . ?
N1 C58 1.317(5) . ?
N1 C57 1.466(5) . ?
O19 C24 1.376(5) . ?
O19 C26 1.392(6) . ?
O6 C56 1.248(5) . ?
O9 C15 1.200(5) . ?
C36 C37 1.415(5) . ?
C36 C31 1.430(5) . ?
C36 C35 1.434(5) . ?
C43 C48 1.434(5) . ?
C43 C44 1.369(5) . ?
C43 C30 1.529(5) . ?
O18 C62 1.426(6) . ?
O18 C59 1.430(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(5) . ?
C31 C32 1.377(5) . ?
C31 C30 1.534(5) . ?
C47 C48 1.431(5) . ?
C47 C46 1.416(5) . ?
C47 C52 1.429(5) . ?
C35 C40 1.420(5) . ?
C35 C34 1.424(5) . ?
C48 C49 1.409(5) . ?
C40 C39 1.374(5) . ?
C40 C57 1.519(5) . ?
C32 C33 1.413(5) . ?
C44 C45 1.411(5) . ?
C25 C20 1.416(5) . ?
C25 C58 1.500(5) . ?
C25 C24 1.360(5) . ?
C30 H30 1.0000 . ?
C30 C29 1.530(5) . ?
C20 C21 1.433(5) . ?
C20 C19 1.426(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.357(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.414(5) . ?
C50 C49 1.369(5) . ?
C21 C16 1.435(5) . ?
C21 C22 1.418(5) . ?
C39 C38 1.407(5) . ?
C16 C17 1.374(5) . ?
C16 C3 1.524(5) . ?
C51 C52 1.367(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.358(5) . ?
C49 H49 0.9500 . ?
C10 C11 1.361(5) . ?
C10 C9 1.429(5) . ?
C10 C56 1.502(5) . ?
C11 C12 1.402(5) . ?
C8 C9 1.429(5) . ?
C8 C7 1.438(5) . ?
C8 C13 1.414(6) . ?
C9 C4 1.413(6) . ?
C33 H33 0.9500 . ?
C45 H45 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C52 1.510(5) . ?
C7 C3 1.535(5) . ?
C7 C6 1.362(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.350(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.407(5) . ?
C38 H38 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.497(6) . ?
C54 C53 1.505(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.509(5) . ?
C3 H3 1.0000 . ?
C3 C2 1.524(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.366(5) . ?
C12 H12A 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.356(6) . ?
C6 C5 1.404(6) . ?
C5 H5 0.9500 . ?
C24 C23 1.414(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.525(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.358(6) . ?
C23 H23 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.497(7) . ?
C1 H1A 1.0000 . ?
C64 C63 1.418(7) . ?
C64 N3 1.100(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.478(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 H67C 0.9900 . ?
C67 H67D 0.9900 . ?
C67 C68A 1.408(16) . ?
C67 C68B 1.64(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 C27A 1.636(12) . ?
C26 C27B 1.33(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.482(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C60 1.443(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.394(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C27A O20A 1.332(12) . ?
C27A O21A 1.247(10) . ?
O20A H20A 0.8400 . ?
O20B C27B 1.27(2) . ?
O21B H21B 0.8400 . ?
O21B C27B 1.29(2) . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
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 0.000 0.000 0.000 12.7 0.4 ?
2 0.071 0.172 0.848 70.4 23.8 ?
3 -0.071 0.828 0.152 70.4 23.8 ?
4 0.429 0.672 0.652 70.4 23.8 ?
5 0.571 0.328 0.348 70.4 23.8 ?
6 0.500 0.500 0.500 12.7 0.4 ?
