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#$Date: 2024-03-04 05:30:18 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248266.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_7248266
loop_
_publ_author_name
'Nalawade, Sachin A.'
'Kumar, Mothukuri Ganesh'
'Puneeth Kumar, DRGKoppalu R.'
'Singh, Manjeet'
'Dey, Sanjit'
'Gopi, Hosahudya N.'
_publ_section_title
;
 Crystal structure analysis of helix--turn--helix type motifs in
 α,γ-hybrid peptides
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              913
_journal_page_last               917
_journal_paper_doi               10.1039/D3CE01236K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration (7R,15R,20S,23S,28S,31R,39R)
_chemical_formula_moiety         'C64 H116 N12 O12, C H4 O'
_chemical_formula_sum            'C65 H120 N12 O13'
_chemical_formula_weight         1277.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.947(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.637(8)
_cell_length_b                   19.378(9)
_cell_length_c                   16.197(7)
_cell_measurement_reflns_used    21737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.325
_cell_measurement_theta_min      2.472
_cell_volume                     4439(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43572
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         2.472
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0891 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.9338. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_description       plate
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_coef       0.0128(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         21737
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+0.0938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1277
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                15105
_reflns_number_total             21737
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01236k2.cif
_cod_data_source_block           P2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7248266
_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_min   0.990
_shelx_estimated_absorpt_t_max   0.993
_exptl_absorpt_special_details   multi-scan
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C1 C 0.9421(3) 0.2517(2) 0.0342(3) 0.0661(12) Uani 1 1 d . . . . .
H1A H 0.966813 0.208433 0.062615 0.099 Uiso 1 1 calc R U . . .
H1B H 0.993337 0.277155 0.019140 0.099 Uiso 1 1 calc R U . . .
H1C H 0.892400 0.241531 -0.017763 0.099 Uiso 1 1 calc R U . . .
N1 N 0.94825(16) 0.35344(12) 0.12136(16) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.996315 0.365405 0.101169 0.036 Uiso 1 1 calc R U . . .
O1 O 0.82979(14) 0.27672(11) 0.11306(15) 0.0409(5) Uani 1 1 d . . . . .
C2 C 0.9019(2) 0.29437(17) 0.0930(2) 0.0362(7) Uani 1 1 d . . . . .
N2 N 0.79137(16) 0.43959(14) 0.06867(15) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.830871 0.430975 0.037172 0.039 Uiso 1 1 calc R U . . .
O2 O 0.77043(14) 0.43362(12) 0.20184(13) 0.0360(5) Uani 1 1 d . . . . .
C3 C 0.9868(2) 0.46175(17) 0.1965(2) 0.0410(8) Uani 1 1 d . . . . .
H3A H 1.052301 0.447490 0.221746 0.061 Uiso 1 1 calc R U . . .
H3B H 0.967249 0.494594 0.234657 0.061 Uiso 1 1 calc R U . . .
H3C H 0.982221 0.483726 0.141076 0.061 Uiso 1 1 calc R U . . .
N3 N 0.63496(16) 0.30886(13) 0.11103(15) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.696518 0.303592 0.120542 0.037 Uiso 1 1 calc R U . . .
O3 O 0.50320(13) 0.35059(12) 0.01974(13) 0.0381(5) Uani 1 1 d . . . . .
C4 C 0.9223(2) 0.39846(16) 0.18401(19) 0.0313(7) Uani 1 1 d . . . . .
N4 N 0.58189(15) 0.40746(12) 0.22130(14) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.635991 0.411642 0.207528 0.030 Uiso 1 1 calc R U . . .
O4 O 0.45988(13) 0.33710(11) 0.22278(12) 0.0302(4) Uani 1 1 d . . . . .
C5 C 0.9339(2) 0.3603(2) 0.2680(2) 0.0468(9) Uani 1 1 d . U . . .
H5A H 0.896118 0.317949 0.258119 0.070 Uiso 1 1 calc R U . . .
H5B H 0.912495 0.389832 0.308430 0.070 Uiso 1 1 calc R U . . .
H5C H 1.000692 0.348571 0.291632 0.070 Uiso 1 1 calc R U . . .
N5 N 0.35128(15) 0.42351(12) 0.05385(13) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.398119 0.398674 0.044856 0.029 Uiso 1 1 calc R U . . .
O5 O 0.31170(14) 0.51374(11) 0.12417(12) 0.0325(5) Uani 1 1 d . . . . .
C6 C 0.81929(18) 0.42403(15) 0.15075(18) 0.0264(6) Uani 1 1 d . . . . .
N6 N 0.25851(15) 0.35037(12) 0.15921(13) 0.0217(5) Uani 1 1 d . . . . .
H6 H 0.320301 0.354145 0.169094 0.026 Uiso 1 1 calc R U . . .
O6 O 0.11874(13) 0.37660(12) 0.06848(12) 0.0359(5) Uani 1 1 d . . . . .
C7 C 0.7619(4) 0.5870(2) 0.0770(4) 0.0907(18) Uani 1 1 d . U . . .
H7A H 0.716827 0.594878 0.111487 0.136 Uiso 1 1 calc R U . . .
H7B H 0.781574 0.631491 0.058405 0.136 Uiso 1 1 calc R U . . .
H7C H 0.817368 0.562545 0.111261 0.136 Uiso 1 1 calc R U . . .
N7 N 0.31787(19) 0.51933(14) 0.40989(15) 0.0363(6) Uani 1 1 d . . . . .
H7 H 0.325686 0.542050 0.365164 0.044 Uiso 1 1 calc R U . . .
O7 O 0.26225(18) 0.42412(12) 0.46136(14) 0.0482(6) Uani 1 1 d . . . . .
C8 C 0.7149(2) 0.5437(2) -0.0012(3) 0.0597(12) Uani 1 1 d . . . . .
H8 H 0.758402 0.542091 -0.039788 0.072 Uiso 1 1 calc R U . . .
N8 N 0.17870(18) 0.58647(13) 0.47076(15) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.177621 0.585179 0.416210 0.041 Uiso 1 1 calc R U . . .
O8 O 0.26917(16) 0.57109(12) 0.60573(13) 0.0419(5) Uani 1 1 d . . . . .
C9 C 0.6219(3) 0.5770(3) -0.0504(4) 0.0854(14) Uani 1 1 d . U . . .
H9A H 0.575472 0.573782 -0.016398 0.128 Uiso 1 1 calc R U . . .
H9B H 0.597664 0.552964 -0.104857 0.128 Uiso 1 1 calc R U . . .
H9C H 0.632871 0.625674 -0.061297 0.128 Uiso 1 1 calc R U . . .
N9 N 0.1355(2) 0.43112(15) 0.57080(16) 0.0425(7) Uani 1 1 d . . . . .
H9 H 0.174578 0.435343 0.537934 0.051 Uiso 1 1 calc R U . . .
O9 O -0.00717(17) 0.45965(13) 0.58762(14) 0.0476(6) Uani 1 1 d . . . . .
C10 C 0.7001(2) 0.46995(19) 0.0262(2) 0.0438(9) Uani 1 1 d . . . . .
H10 H 0.660983 0.472057 0.068393 0.053 Uiso 1 1 calc R U . . .
N10 N 0.18014(17) 0.50735(13) 0.72517(15) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.191894 0.523610 0.678227 0.038 Uiso 1 1 calc R U . . .
O10 O 0.13628(15) 0.41330(11) 0.78883(13) 0.0360(5) Uani 1 1 d . . . . .
C11 C 0.6480(2) 0.4250(3) -0.0487(2) 0.0576(12) Uani 1 1 d . . . . .
H11A H 0.678890 0.430432 -0.096014 0.069 Uiso 1 1 calc R U . . .
H11B H 0.582296 0.442014 -0.069274 0.069 Uiso 1 1 calc R U . . .
N11 N -0.06197(16) 0.49957(14) 0.74183(15) 0.0322(6) Uani 1 1 d . . . . .
H11 H -0.043976 0.483714 0.697601 0.039 Uiso 1 1 calc R U . . .
O11 O -0.04361(15) 0.58695(12) 0.83814(14) 0.0421(5) Uani 1 1 d . . . . .
C12 C 0.6453(2) 0.3485(2) -0.0276(2) 0.0499(10) Uani 1 1 d . . . . .
H12A H 0.616774 0.322431 -0.080579 0.060 Uiso 1 1 calc R U . . .
H12B H 0.710695 0.331416 -0.004473 0.060 Uiso 1 1 calc R U . . .
O12 O -0.13241(16) 0.43763(17) 0.92220(14) 0.0610(8) Uani 1 1 d . . . . .
N12 N 0.01014(16) 0.42574(15) 0.89588(15) 0.0371(6) Uani 1 1 d . . . . .
H12C H 0.036819 0.413302 0.948872 0.044 Uiso 1 1 calc R U . . .
H12D H 0.044204 0.428392 0.858461 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5886(2) 0.33569(17) 0.0371(2) 0.0354(7) Uani 1 1 d . . . . .
C14 C 0.5900(2) 0.28702(15) 0.17909(19) 0.0302(6) Uani 1 1 d . . . . .
O14 O 0.3262(3) 0.59840(15) 0.25702(19) 0.0720(9) Uani 1 1 d . . . . .
H14 H 0.337445 0.572370 0.219375 0.108 Uiso 1 1 calc R U . . .
C15 C 0.6696(2) 0.26569(18) 0.2560(2) 0.0420(8) Uani 1 1 d . . . . .
H15A H 0.705576 0.227740 0.239687 0.063 Uiso 1 1 calc R U . . .
H15B H 0.642561 0.250546 0.302400 0.063 Uiso 1 1 calc R U . . .
H15C H 0.711614 0.305098 0.275280 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5221(2) 0.22722(18) 0.1486(2) 0.0421(8) Uani 1 1 d . . . . .
H16A H 0.472081 0.241843 0.098915 0.063 Uiso 1 1 calc R U . . .
H16B H 0.493967 0.213065 0.194636 0.063 Uiso 1 1 calc R U . . .
H16C H 0.556727 0.188284 0.132579 0.063 Uiso 1 1 calc R U . . .
C17 C 0.53695(18) 0.34765(15) 0.20806(16) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.5446(2) 0.46737(15) 0.25828(18) 0.0300(6) Uani 1 1 d . . . . .
H18 H 0.483237 0.453792 0.269957 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6131(2) 0.48803(19) 0.3427(2) 0.0413(8) Uani 1 1 d . . . . .
H19A H 0.674466 0.499993 0.331229 0.050 Uiso 1 1 calc R U . . .
H19B H 0.588551 0.530354 0.363639 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6314(3) 0.4348(2) 0.4139(2) 0.0584(11) Uani 1 1 d . . . . .
H20 H 0.654220 0.391564 0.392013 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7092(4) 0.4602(3) 0.4905(3) 0.102(2) Uani 1 1 d . U . . .
H21A H 0.767386 0.468287 0.472742 0.153 Uiso 1 1 calc R U . . .
H21B H 0.720850 0.425245 0.535785 0.153 Uiso 1 1 calc R U . . .
H21C H 0.689005 0.503318 0.512111 0.153 Uiso 1 1 calc R U . . .
C22 C 0.5426(4) 0.4175(3) 0.4415(3) 0.0773(14) Uani 1 1 d . . . . .
H22A H 0.518078 0.459469 0.461957 0.116 Uiso 1 1 calc R U . . .
H22B H 0.557547 0.383290 0.487521 0.116 Uiso 1 1 calc R U . . .
H22C H 0.494773 0.398709 0.392776 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5265(2) 0.52862(16) 0.19652(19) 0.0323(7) Uani 1 1 d . . . . .
H23A H 0.491804 0.564699 0.219378 0.039 Uiso 1 1 calc R U . . .
H23B H 0.587990 0.548372 0.193766 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4705(2) 0.51013(16) 0.10698(18) 0.0305(6) Uani 1 1 d . . . . .
H24A H 0.506888 0.475322 0.083993 0.037 Uiso 1 1 calc R U . . .
H24B H 0.465707 0.551875 0.070881 0.037 Uiso 1 1 calc R U . . .
C25 C 0.37155(18) 0.48222(15) 0.09730(17) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.25521(18) 0.39861(14) 0.02062(16) 0.0231(6) Uani 1 1 d . . . . .
H26 H 0.216932 0.436546 -0.013500 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2566(2) 0.33801(17) -0.03934(19) 0.0356(7) Uani 1 1 d . . . . .
H27A H 0.285925 0.352587 -0.084507 0.053 Uiso 1 1 calc R U . . .
H27B H 0.191760 0.322604 -0.065032 0.053 Uiso 1 1 calc R U . . .
H27C H 0.293179 0.299947 -0.006948 0.053 Uiso 1 1 calc R U . . .
C28 C 0.20629(18) 0.37560(15) 0.08750(16) 0.0235(6) Uani 1 1 d . . . . .
C29 C 0.22058(18) 0.31615(15) 0.22422(17) 0.0254(6) Uani 1 1 d . . . . .
H29 H 0.150828 0.311197 0.199703 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2423(3) 0.20084(19) 0.1597(2) 0.0540(10) Uani 1 1 d . . . . .
H30A H 0.273555 0.155887 0.171941 0.081 Uiso 1 1 calc R U . . .
H30B H 0.266858 0.225190 0.116964 0.081 Uiso 1 1 calc R U . . .
H30C H 0.173990 0.194045 0.137735 0.081 Uiso 1 1 calc R U . . .
C31 C 0.2616(2) 0.24308(15) 0.24085(19) 0.0326(7) Uani 1 1 d . . . . .
H31 H 0.331690 0.247178 0.263766 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2226(3) 0.20506(17) 0.3076(2) 0.0523(10) Uani 1 1 d . . . . .
H32A H 0.153400 0.203269 0.288223 0.078 Uiso 1 1 calc R U . . .
H32B H 0.241429 0.229628 0.362225 0.078 Uiso 1 1 calc R U . . .
H32C H 0.247905 0.158007 0.314868 0.078 Uiso 1 1 calc R U . . .
C33 C 0.23465(19) 0.35913(15) 0.30313(18) 0.0277(6) Uani 1 1 d . . . . .
H33 H 0.216742 0.338397 0.349757 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2685(2) 0.42157(16) 0.31583(18) 0.0298(6) Uani 1 1 d . . . . .
H34 H 0.285050 0.445837 0.270833 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2811(2) 0.45483(15) 0.40087(19) 0.0332(7) Uani 1 1 d . . . . .
C36 C 0.3443(2) 0.55063(17) 0.49427(19) 0.0364(7) Uani 1 1 d . . . . .
H36 H 0.382397 0.516057 0.534693 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4076(3) 0.6133(2) 0.4928(2) 0.0471(9) Uani 1 1 d . . . . .
H37A H 0.460777 0.598425 0.469591 0.056 Uiso 1 1 calc R U . . .
H37B H 0.370524 0.647726 0.452648 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4484(3) 0.6487(2) 0.5784(3) 0.0587(11) Uani 1 1 d . . . . .
H38 H 0.394620 0.660009 0.603587 0.070 Uiso 1 1 calc R U . . .
C39 C 0.4965(4) 0.7156(3) 0.5667(4) 0.0987(18) Uani 1 1 d . . . . .
H39A H 0.514528 0.740378 0.621186 0.148 Uiso 1 1 calc R U . . .
H39B H 0.452963 0.744064 0.524049 0.148 Uiso 1 1 calc R U . . .
H39C H 0.553150 0.705667 0.547118 0.148 Uiso 1 1 calc R U . . .
C40 C 0.5163(4) 0.6022(3) 0.6414(3) 0.0934(17) Uani 1 1 d . . . . .
H40A H 0.561537 0.581562 0.613259 0.140 Uiso 1 1 calc R U . . .
H40B H 0.480660 0.565627 0.660833 0.140 Uiso 1 1 calc R U . . .
H40C H 0.550599 0.629577 0.690530 0.140 Uiso 1 1 calc R U . . .
C41 C 0.2581(2) 0.56985(15) 0.52720(18) 0.0333(7) Uani 1 1 d . . . . .
C42 C 0.0930(2) 0.60679(17) 0.4938(2) 0.0388(8) Uani 1 1 d . . . . .
H42 H 0.103592 0.598838 0.556616 0.047 Uiso 1 1 calc R U . . .
C43 C 0.0705(3) 0.68348(19) 0.4768(2) 0.0487(9) Uani 1 1 d . . . . .
H43A H 0.054863 0.691211 0.414327 0.058 Uiso 1 1 calc R U . . .
H43B H 0.013316 0.694544 0.496143 0.058 Uiso 1 1 calc R U . . .
C44 C 0.1481(3) 0.7338(2) 0.5192(2) 0.0556(10) Uani 1 1 d . . . . .
H44 H 0.188661 0.711916 0.571914 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2098(4) 0.7523(3) 0.4596(4) 0.1010(18) Uani 1 1 d . U . . .
H45A H 0.227719 0.710104 0.434320 0.152 Uiso 1 1 calc R U . . .
H45B H 0.266880 0.776110 0.491996 0.152 Uiso 1 1 calc R U . . .
H45C H 0.174404 0.782651 0.414033 0.152 Uiso 1 1 calc R U . . .
C46 C 0.1077(4) 0.8020(3) 0.5440(4) 0.102(2) Uani 1 1 d . . . . .
H46A H 0.074643 0.826705 0.492084 0.154 Uiso 1 1 calc R U . . .
H46B H 0.159517 0.830634 0.577049 0.154 Uiso 1 1 calc R U . . .
H46C H 0.063375 0.791923 0.578531 0.154 Uiso 1 1 calc R U . . .
C47 C 0.0085(2) 0.5623(2) 0.4478(2) 0.0453(8) Uani 1 1 d . . . . .
H47A H -0.045375 0.573087 0.472030 0.054 Uiso 1 1 calc R U . . .
H47B H -0.009914 0.575936 0.386823 0.054 Uiso 1 1 calc R U . . .
C48 C 0.0241(3) 0.4863(2) 0.4526(2) 0.0490(9) Uani 1 1 d . . . . .
H48A H 0.075382 0.474847 0.425256 0.059 Uiso 1 1 calc R U . . .
H48B H -0.034164 0.463131 0.419480 0.059 Uiso 1 1 calc R U . . .
C49 C 0.0499(3) 0.45744(17) 0.5433(2) 0.0419(8) Uani 1 1 d . . . . .
C50 C 0.1697(3) 0.39512(17) 0.6530(2) 0.0433(8) Uani 1 1 d . . . . .
C51 C 0.1175(4) 0.32656(19) 0.6528(3) 0.0604(11) Uani 1 1 d . . . . .
H51A H 0.050320 0.335574 0.647154 0.091 Uiso 1 1 calc R U . . .
H51B H 0.144445 0.301959 0.706390 0.091 Uiso 1 1 calc R U . . .
H51C H 0.124458 0.298293 0.604577 0.091 Uiso 1 1 calc R U . . .
C52 C 0.2764(3) 0.3825(2) 0.6649(2) 0.0559(10) Uani 1 1 d . . . . .
H52A H 0.285533 0.350364 0.621015 0.084 Uiso 1 1 calc R U . . .
H52B H 0.303698 0.362793 0.721634 0.084 Uiso 1 1 calc R U . . .
H52C H 0.307734 0.426371 0.659614 0.084 Uiso 1 1 calc R U . . .
C53 C 0.1583(2) 0.44014(16) 0.72802(19) 0.0313(6) Uani 1 1 d . . . . .
C54 C 0.1853(2) 0.55482(15) 0.79689(18) 0.0298(6) Uani 1 1 d . . . . .
H54 H 0.158737 0.530625 0.840085 0.036 Uiso 1 1 calc R U . . .
C55 C 0.3530(2) 0.5128(2) 0.8580(2) 0.0454(8) Uani 1 1 d . . . . .
H55A H 0.415308 0.527172 0.892655 0.068 Uiso 1 1 calc R U . . .
H55B H 0.359308 0.493416 0.803834 0.068 Uiso 1 1 calc R U . . .
H55C H 0.326638 0.477865 0.888970 0.068 Uiso 1 1 calc R U . . .
C56 C 0.2877(2) 0.57474(17) 0.84006(18) 0.0347(7) Uani 1 1 d . . . . .
H56 H 0.310306 0.606143 0.800492 0.042 Uiso 1 1 calc R U . . .
C57 C 0.2927(3) 0.61424(19) 0.9228(2) 0.0436(8) Uani 1 1 d . . . . .
H57A H 0.258266 0.657883 0.909421 0.065 Uiso 1 1 calc R U . . .
H57B H 0.358994 0.623732 0.951828 0.065 Uiso 1 1 calc R U . . .
H57C H 0.264201 0.586433 0.960078 0.065 Uiso 1 1 calc R U . . .
C58 C 0.1239(2) 0.61867(16) 0.7655(2) 0.0363(7) Uani 1 1 d . . . . .
H58A H 0.122636 0.647915 0.815317 0.044 Uiso 1 1 calc R U . . .
H58B H 0.153369 0.645890 0.727508 0.044 Uiso 1 1 calc R U . . .
C59 C 0.0227(2) 0.60120(18) 0.7175(2) 0.0371(7) Uani 1 1 d . . . . .
H59A H 0.023751 0.573153 0.666652 0.044 Uiso 1 1 calc R U . . .
H59B H -0.011694 0.644495 0.697253 0.044 Uiso 1 1 calc R U . . .
C60 C -0.0305(2) 0.56160(17) 0.77210(19) 0.0326(7) Uani 1 1 d . . . . .
C61 C -0.1352(3) 0.38723(19) 0.7305(2) 0.0479(9) Uani 1 1 d . . . . .
H61A H -0.164834 0.394795 0.669671 0.072 Uiso 1 1 calc R U . . .
H61B H -0.174784 0.356239 0.754295 0.072 Uiso 1 1 calc R U . . .
H61C H -0.072653 0.366414 0.737327 0.072 Uiso 1 1 calc R U . . .
C62 C -0.1247(2) 0.45590(16) 0.77745(18) 0.0321(7) Uani 1 1 d . . . . .
C63 C -0.2210(2) 0.4908(2) 0.7650(2) 0.0419(8) Uani 1 1 d . . . . .
H63A H -0.213052 0.534793 0.795759 0.063 Uiso 1 1 calc R U . . .
H63B H -0.262996 0.460733 0.787188 0.063 Uiso 1 1 calc R U . . .
H63C H -0.248640 0.499113 0.703949 0.063 Uiso 1 1 calc R U . . .
C64 C -0.0820(2) 0.44060(18) 0.87224(18) 0.0359(7) Uani 1 1 d . . . . .
C67 C 0.3342(5) 0.6670(4) 0.2341(5) 0.120(2) Uani 1 1 d . . . . .
H67A H 0.271442 0.685161 0.205770 0.180 Uiso 1 1 calc R U . . .
H67B H 0.375142 0.669823 0.194903 0.180 Uiso 1 1 calc R U . . .
H67C H 0.361698 0.694330 0.285392 0.180 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C4 123.0(2) . . ?
C2 N1 H1 118.5 . . ?
C4 N1 H1 118.5 . . ?
O1 C2 N1 122.4(3) . . ?
O1 C2 C1 121.4(3) . . ?
N1 C2 C1 116.2(3) . . ?
C6 N2 C10 125.1(2) . . ?
C6 N2 H2 117.5 . . ?
C10 N2 H2 117.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C13 N3 C14 124.3(2) . . ?
C13 N3 H3 117.8 . . ?
C14 N3 H3 117.8 . . ?
N1 C4 C5 110.0(3) . . ?
N1 C4 C3 108.0(2) . . ?
C5 C4 C3 110.4(3) . . ?
N1 C4 C6 110.8(2) . . ?
C5 C4 C6 110.0(2) . . ?
C3 C4 C6 107.6(2) . . ?
C17 N4 C18 122.4(2) . . ?
C17 N4 H4 118.8 . . ?
C18 N4 H4 118.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C25 N5 C26 122.9(2) . . ?
C25 N5 H5 118.6 . . ?
C26 N5 H5 118.6 . . ?
O2 C6 N2 123.8(3) . . ?
O2 C6 C4 119.6(3) . . ?
N2 C6 C4 116.4(2) . . ?
C28 N6 C29 124.2(2) . . ?
C28 N6 H6 117.9 . . ?
C29 N6 H6 117.9 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C35 N7 C36 119.3(3) . . ?
C35 N7 H7 120.4 . . ?
C36 N7 H7 120.4 . . ?
C9 C8 C10 111.8(3) . . ?
C9 C8 C7 110.4(4) . . ?
C10 C8 C7 109.9(3) . . ?
C9 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
C7 C8 H8 108.2 . . ?
C41 N8 C42 123.5(2) . . ?
C41 N8 H8A 118.2 . . ?
C42 N8 H8A 118.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C49 N9 C50 124.1(3) . . ?
C49 N9 H9 118.0 . . ?
C50 N9 H9 118.0 . . ?
N2 C10 C11 110.7(3) . . ?
N2 C10 C8 109.4(3) . . ?
C11 C10 C8 112.4(3) . . ?
N2 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C8 C10 H10 108.0 . . ?
C53 N10 C54 122.9(2) . . ?
C53 N10 H10A 118.5 . . ?
C54 N10 H10A 118.5 . . ?
C10 C11 C12 114.4(3) . . ?
C10 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C60 N11 C62 124.4(2) . . ?
C60 N11 H11 117.8 . . ?
C62 N11 H11 117.8 . . ?
C13 C12 C11 111.4(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C64 N12 H12C 120.0 . . ?
C64 N12 H12D 120.0 . . ?
H12C N12 H12D 120.0 . . ?
O3 C13 N3 123.2(3) . . ?
O3 C13 C12 120.3(3) . . ?
N3 C13 C12 116.5(3) . . ?
N3 C14 C16 110.7(2) . . ?
N3 C14 C15 107.0(2) . . ?
C16 C14 C15 110.8(3) . . ?
N3 C14 C17 111.2(2) . . ?
C16 C14 C17 109.9(2) . . ?
C15 C14 C17 107.2(2) . . ?
C67 O14 H14 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 N4 123.9(3) . . ?
O4 C17 C14 119.4(2) . . ?
N4 C17 C14 116.6(2) . . ?
N4 C18 C19 110.1(2) . . ?
N4 C18 C23 111.4(2) . . ?
C19 C18 C23 110.2(3) . . ?
N4 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C23 C18 H18 108.3 . . ?
C20 C19 C18 116.6(3) . . ?
C20 C19 H19A 108.1 . . ?
C18 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
C18 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C22 C20 C19 112.2(3) . . ?
C22 C20 C21 110.2(4) . . ?
C19 C20 C21 110.2(4) . . ?
C22 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 113.7(2) . . ?
C24 C23 H23A 108.8 . . ?
C18 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C18 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 116.8(2) . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
O5 C25 N5 121.8(2) . . ?
O5 C25 C24 122.2(3) . . ?
N5 C25 C24 115.9(2) . . ?
N5 C26 C28 115.1(2) . . ?
N5 C26 C27 108.7(2) . . ?
C28 C26 C27 108.4(2) . . ?
N5 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 N6 123.8(2) . . ?
O6 C28 C26 117.9(2) . . ?
N6 C28 C26 118.0(2) . . ?
N6 C29 C33 111.5(2) . . ?
N6 C29 C31 109.8(2) . . ?
C33 C29 C31 113.8(2) . . ?
N6 C29 H29 107.1 . . ?
C33 C29 H29 107.1 . . ?
C31 C29 H29 107.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30 C31 C29 111.7(3) . . ?
C30 C31 C32 109.4(3) . . ?
C29 C31 C32 111.5(2) . . ?
C30 C31 H31 108.0 . . ?
C29 C31 H31 108.0 . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 128.0(3) . . ?
C34 C33 H33 116.0 . . ?
C29 C33 H33 116.0 . . ?
C33 C34 C35 120.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
O7 C35 N7 121.5(3) . . ?
O7 C35 C34 121.7(3) . . ?
N7 C35 C34 116.8(2) . . ?
N7 C36 C37 109.3(2) . . ?
N7 C36 C41 112.6(3) . . ?
C37 C36 C41 111.6(3) . . ?
N7 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
C41 C36 H36 107.7 . . ?
C38 C37 C36 116.0(3) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C39 C38 C40 110.3(4) . . ?
C39 C38 C37 110.9(4) . . ?
C40 C38 C37 112.2(4) . . ?
C39 C38 H38 107.7 . . ?
C40 C38 H38 107.7 . . ?
C37 C38 H38 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 N8 124.4(3) . . ?
O8 C41 C36 117.3(3) . . ?
N8 C41 C36 118.3(2) . . ?
N8 C42 C43 112.1(3) . . ?
N8 C42 C47 111.3(3) . . ?
C43 C42 C47 110.4(3) . . ?
N8 C42 H42 107.6 . . ?
C43 C42 H42 107.6 . . ?
C47 C42 H42 107.6 . . ?
C44 C43 C42 116.1(3) . . ?
C44 C43 H43A 108.3 . . ?
C42 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
C42 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 C45 111.2(4) . . ?
C43 C44 C46 112.0(4) . . ?
C45 C44 C46 107.0(4) . . ?
C43 C44 H44 108.9 . . ?
C45 C44 H44 108.9 . . ?
C46 C44 H44 108.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C42 115.9(3) . . ?
C48 C47 H47A 108.3 . . ?
C42 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C42 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 C49 114.1(3) . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O9 C49 N9 122.9(3) . . ?
O9 C49 C48 120.7(3) . . ?
N9 C49 C48 116.4(3) . . ?
N9 C50 C51 110.8(3) . . ?
N9 C50 C53 111.4(3) . . ?
C51 C50 C53 109.8(3) . . ?
N9 C50 C52 106.5(3) . . ?
C51 C50 C52 110.5(3) . . ?
C53 C50 C52 107.7(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 N10 123.5(3) . . ?
O10 C53 C50 119.8(3) . . ?
N10 C53 C50 116.5(2) . . ?
N10 C54 C56 111.3(2) . . ?
N10 C54 C58 109.7(2) . . ?
C56 C54 C58 111.6(2) . . ?
N10 C54 H54 108.0 . . ?
C56 C54 H54 108.0 . . ?
C58 C54 H54 108.0 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C55 C56 C57 110.1(3) . . ?
C55 C56 C54 112.5(3) . . ?
C57 C56 C54 110.3(2) . . ?
C55 C56 H56 107.9 . . ?
C57 C56 H56 107.9 . . ?
C54 C56 H56 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C54 113.5(3) . . ?
C59 C58 H58A 108.9 . . ?
C54 C58 H58A 108.9 . . ?
C59 C58 H58B 108.9 . . ?
C54 C58 H58B 108.9 . . ?
H58A C58 H58B 107.7 . . ?
C58 C59 C60 113.0(3) . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59B 109.0 . . ?
C60 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
O11 C60 N11 124.1(3) . . ?
O11 C60 C59 121.2(3) . . ?
N11 C60 C59 114.8(3) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N11 C62 C61 107.4(2) . . ?
N11 C62 C63 110.0(3) . . ?
C61 C62 C63 110.5(3) . . ?
N11 C62 C64 111.7(2) . . ?
C61 C62 C64 107.1(3) . . ?
C63 C62 C64 110.0(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O12 C64 N12 122.3(3) . . ?
O12 C64 C62 120.7(3) . . ?
N12 C64 C62 116.8(2) . . ?
O14 C67 H67A 109.5 . . ?
O14 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O14 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
C1 C2 1.491(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.349(4) . ?
N1 C4 1.461(4) . ?
N1 H1 0.8800 . ?
O1 C2 1.231(4) . ?
N2 C6 1.321(4) . ?
N2 C10 1.459(4) . ?
N2 H2 0.8800 . ?
O2 C6 1.239(3) . ?
C3 C4 1.529(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C13 1.321(4) . ?
N3 C14 1.484(4) . ?
N3 H3 0.8800 . ?
O3 C13 1.243(4) . ?
C4 C5 1.519(4) . ?
C4 C6 1.546(4) . ?
N4 C17 1.323(4) . ?
N4 C18 1.474(4) . ?
N4 H4 0.8800 . ?
O4 C17 1.229(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N5 C25 1.330(4) . ?
N5 C26 1.452(3) . ?
N5 H5 0.8800 . ?
O5 C25 1.236(3) . ?
N6 C28 1.309(3) . ?
N6 C29 1.469(3) . ?
N6 H6 0.8800 . ?
O6 C28 1.238(3) . ?
C7 C8 1.528(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
N7 C35 1.354(4) . ?
N7 C36 1.454(4) . ?
N7 H7 0.8800 . ?
O7 C35 1.237(4) . ?
C8 C9 1.532(6) . ?
C8 C10 1.529(5) . ?
C8 H8 1.0000 . ?
N8 C41 1.320(4) . ?
N8 C42 1.453(4) . ?
N8 H8A 0.8800 . ?
O8 C41 1.240(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C49 1.319(5) . ?
N9 C50 1.472(4) . ?
N9 H9 0.8800 . ?
O9 C49 1.235(4) . ?
C10 C11 1.528(6) . ?
C10 H10 1.0000 . ?
N10 C53 1.345(4) . ?
N10 C54 1.469(4) . ?
N10 H10A 0.8800 . ?
O10 C53 1.228(3) . ?
C11 C12 1.525(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 C60 1.334(4) . ?
N11 C62 1.472(4) . ?
N11 H11 0.8800 . ?
O11 C60 1.236(3) . ?
C12 C13 1.515(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O12 C64 1.228(3) . ?
N12 C64 1.336(4) . ?
N12 H12C 0.8800 . ?
N12 H12D 0.8800 . ?
C14 C16 1.523(4) . ?
C14 C15 1.526(4) . ?
C14 C17 1.547(4) . ?
O14 C67 1.394(7) . ?
O14 H14 0.8400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.526(4) . ?
C18 C23 1.531(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.518(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.517(6) . ?
C20 C21 1.533(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.513(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C28 1.512(4) . ?
C26 C27 1.528(4) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C33 1.495(4) . ?
C29 C31 1.534(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.511(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.303(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.488(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.531(5) . ?
C36 C41 1.537(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.525(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.510(7) . ?
C38 C40 1.521(7) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C43 1.532(5) . ?
C42 C47 1.533(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.520(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(6) . ?
C44 C46 1.543(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.491(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.526(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C50 C51 1.532(5) . ?
C50 C53 1.539(4) . ?
C50 C52 1.543(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 C56 1.531(4) . ?
C54 C58 1.536(4) . ?
C54 H54 1.0000 . ?
C55 C56 1.515(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.528(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.523(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.528(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 C62 1.520(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.528(4) . ?
C62 C64 1.530(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O6 0.88 2.01 2.875(3) 168.6 1_655 yes
C1 H1B O6 0.98 2.64 3.480(5) 144.0 1_655 yes
N2 H2 O12 0.88 2.07 2.870(3) 150.6 1_654 yes
N3 H3 O1 0.88 2.05 2.911(3) 164.8 . yes
N4 H4 O2 0.88 2.04 2.902(3) 166.6 . yes
N5 H5 O3 0.88 1.93 2.807(3) 175.2 . yes
C5 H5A O1 0.98 2.43 3.045(4) 120.0 . yes
N6 H6 O4 0.88 2.03 2.872(3) 159.7 . yes
N7 H7 O14 0.88 2.07 2.941(4) 172.8 . yes
N9 H9 O7 0.88 2.01 2.881(3) 168.4 . yes
N10 H10A O8 0.88 2.05 2.875(3) 156.4 . yes
N11 H11 O9 0.88 2.04 2.918(3) 172.3 . yes
N12 H12C O6 0.88 2.12 2.993(3) 170.7 1_556 yes
N12 H12D O10 0.88 1.99 2.850(3) 165.7 . yes
C12 H12B O1 0.99 2.46 3.353(5) 149.1 . yes
O14 H14 O5 0.84 1.87 2.671(3) 157.8 . yes
C16 H16A O3 0.98 2.57 3.138(4) 117.1 . yes
C24 H24A O3 0.99 2.63 3.483(4) 144.9 . yes
C51 H51A O9 0.98 2.65 3.178(5) 114.4 . yes
C59 H59A O9 0.99 2.53 3.416(4) 149.3 . yes
C63 H63A O11 0.98 2.60 3.167(4) 116.9 . yes
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
C4 N1 C2 O1 5.7(5) . . . . ?
C4 N1 C2 C1 -175.4(3) . . . . ?
C2 N1 C4 C5 62.4(4) . . . . ?
C2 N1 C4 C3 -177.0(3) . . . . ?
C2 N1 C4 C6 -59.4(4) . . . . ?
C10 N2 C6 O2 0.0(5) . . . . ?
C10 N2 C6 C4 -174.6(3) . . . . ?
N1 C4 C6 O2 146.3(3) . . . . ?
C5 C4 C6 O2 24.5(4) . . . . ?
C3 C4 C6 O2 -95.9(3) . . . . ?
N1 C4 C6 N2 -38.9(3) . . . . ?
C5 C4 C6 N2 -160.7(3) . . . . ?
C3 C4 C6 N2 78.9(3) . . . . ?
C6 N2 C10 C11 -123.9(3) . . . . ?
C6 N2 C10 C8 111.6(4) . . . . ?
C9 C8 C10 N2 177.1(4) . . . . ?
C7 C8 C10 N2 -60.0(4) . . . . ?
C9 C8 C10 C11 53.7(5) . . . . ?
C7 C8 C10 C11 176.6(3) . . . . ?
N2 C10 C11 C12 48.0(3) . . . . ?
C8 C10 C11 C12 170.7(3) . . . . ?
C10 C11 C12 C13 65.2(3) . . . . ?
C14 N3 C13 O3 6.1(5) . . . . ?
C14 N3 C13 C12 -174.4(3) . . . . ?
C11 C12 C13 O3 62.0(4) . . . . ?
C11 C12 C13 N3 -117.6(3) . . . . ?
C13 N3 C14 C16 64.5(4) . . . . ?
C13 N3 C14 C15 -174.7(3) . . . . ?
C13 N3 C14 C17 -57.9(4) . . . . ?
C18 N4 C17 O4 2.1(4) . . . . ?
C18 N4 C17 C14 -172.9(2) . . . . ?
N3 C14 C17 O4 139.7(2) . . . . ?
C16 C14 C17 O4 16.8(4) . . . . ?
C15 C14 C17 O4 -103.7(3) . . . . ?
N3 C14 C17 N4 -45.1(3) . . . . ?
C16 C14 C17 N4 -168.0(3) . . . . ?
C15 C14 C17 N4 71.6(3) . . . . ?
C17 N4 C18 C19 118.3(3) . . . . ?
C17 N4 C18 C23 -119.1(3) . . . . ?
N4 C18 C19 C20 -62.2(3) . . . . ?
C23 C18 C19 C20 174.5(3) . . . . ?
C18 C19 C20 C22 -62.8(4) . . . . ?
C18 C19 C20 C21 174.0(3) . . . . ?
N4 C18 C23 C24 49.2(3) . . . . ?
C19 C18 C23 C24 171.7(2) . . . . ?
C18 C23 C24 C25 61.5(4) . . . . ?
C26 N5 C25 O5 12.0(4) . . . . ?
C26 N5 C25 C24 -164.4(2) . . . . ?
C23 C24 C25 O5 54.7(4) . . . . ?
C23 C24 C25 N5 -128.9(3) . . . . ?
C25 N5 C26 C28 -68.8(3) . . . . ?
C25 N5 C26 C27 169.4(2) . . . . ?
C29 N6 C28 O6 3.9(4) . . . . ?
C29 N6 C28 C26 -170.1(2) . . . . ?
N5 C26 C28 O6 155.7(3) . . . . ?
C27 C26 C28 O6 -82.4(3) . . . . ?
N5 C26 C28 N6 -30.0(4) . . . . ?
C27 C26 C28 N6 91.9(3) . . . . ?
C28 N6 C29 C33 -110.1(3) . . . . ?
C28 N6 C29 C31 122.9(3) . . . . ?
N6 C29 C31 C30 -56.4(3) . . . . ?
C33 C29 C31 C30 177.8(3) . . . . ?
N6 C29 C31 C32 -179.2(3) . . . . ?
C33 C29 C31 C32 55.0(3) . . . . ?
N6 C29 C33 C34 5.3(4) . . . . ?
C31 C29 C33 C34 130.2(3) . . . . ?
C29 C33 C34 C35 -177.2(3) . . . . ?
C36 N7 C35 O7 6.0(5) . . . . ?
C36 N7 C35 C34 -171.4(3) . . . . ?
C33 C34 C35 O7 1.7(5) . . . . ?
C33 C34 C35 N7 179.1(3) . . . . ?
C35 N7 C36 C37 164.6(3) . . . . ?
C35 N7 C36 C41 -70.7(4) . . . . ?
N7 C36 C37 C38 -175.1(3) . . . . ?
C41 C36 C37 C38 59.7(4) . . . . ?
C36 C37 C38 C39 -171.1(4) . . . . ?
C36 C37 C38 C40 64.9(5) . . . . ?
C42 N8 C41 O8 -1.6(5) . . . . ?
C42 N8 C41 C36 -178.8(3) . . . . ?
N7 C36 C41 O8 152.7(3) . . . . ?
C37 C36 C41 O8 -83.9(4) . . . . ?
N7 C36 C41 N8 -29.9(4) . . . . ?
C37 C36 C41 N8 93.4(3) . . . . ?
C41 N8 C42 C43 110.0(3) . . . . ?
C41 N8 C42 C47 -125.8(3) . . . . ?
N8 C42 C43 C44 -55.6(4) . . . . ?
C47 C42 C43 C44 179.7(3) . . . . ?
C42 C43 C44 C45 93.3(4) . . . . ?
C42 C43 C44 C46 -147.0(4) . . . . ?
N8 C42 C47 C48 49.5(4) . . . . ?
C43 C42 C47 C48 174.7(3) . . . . ?
C42 C47 C48 C49 60.0(4) . . . . ?
C50 N9 C49 O9 6.6(5) . . . . ?
C50 N9 C49 C48 -173.9(3) . . . . ?
C47 C48 C49 O9 65.2(4) . . . . ?
C47 C48 C49 N9 -114.4(4) . . . . ?
C49 N9 C50 C51 67.7(4) . . . . ?
C49 N9 C50 C53 -54.9(4) . . . . ?
C49 N9 C50 C52 -172.0(3) . . . . ?
C54 N10 C53 O10 3.7(5) . . . . ?
C54 N10 C53 C50 -171.5(3) . . . . ?
N9 C50 C53 O10 143.2(3) . . . . ?
C51 C50 C53 O10 20.0(5) . . . . ?
C52 C50 C53 O10 -100.3(3) . . . . ?
N9 C50 C53 N10 -41.4(4) . . . . ?
C51 C50 C53 N10 -164.6(3) . . . . ?
C52 C50 C53 N10 75.0(4) . . . . ?
C53 N10 C54 C56 108.2(3) . . . . ?
C53 N10 C54 C58 -127.8(3) . . . . ?
N10 C54 C56 C55 -47.4(3) . . . . ?
C58 C54 C56 C55 -170.2(2) . . . . ?
N10 C54 C56 C57 -170.7(2) . . . . ?
C58 C54 C56 C57 66.4(3) . . . . ?
N10 C54 C58 C59 52.8(3) . . . . ?
C56 C54 C58 C59 176.6(2) . . . . ?
C54 C58 C59 C60 61.0(3) . . . . ?
C62 N11 C60 O11 6.7(5) . . . . ?
C62 N11 C60 C59 -172.2(3) . . . . ?
C58 C59 C60 O11 60.7(4) . . . . ?
C58 C59 C60 N11 -120.3(3) . . . . ?
C60 N11 C62 C61 -174.4(3) . . . . ?
C60 N11 C62 C63 65.3(3) . . . . ?
C60 N11 C62 C64 -57.1(4) . . . . ?
N11 C62 C64 O12 142.9(3) . . . . ?
C61 C62 C64 O12 -99.6(4) . . . . ?
C63 C62 C64 O12 20.5(4) . . . . ?
N11 C62 C64 N12 -42.0(4) . . . . ?
C61 C62 C64 N12 75.5(4) . . . . ?
C63 C62 C64 N12 -164.4(3) . . . . ?
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 -0.363 0.217 -0.267 596.5 79.9 ?
2 -0.312 0.717 0.267 596.5 79.9 ?
