#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:29:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132990.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_7132990
loop_
_publ_author_name
'Shields, C. E.'
'Fellowes, T.'
'Slater, A. G.'
'Cooper, A. I.'
'Andrews, K. G.'
'Szczypiński, F T'
_publ_section_title
;
 Exploration of the polymorphic solid-state landscape of an amide-linked
 organic cage using computation and automation.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6023
_journal_page_last               6026
_journal_paper_doi               10.1039/d4cc01407c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C126 H113 N6 O10, 18[C4H8O2]'
_chemical_formula_sum            'C198 H251 N6 O46'
_chemical_formula_weight         3451.03
_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             2024-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.916(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4005(12)
_cell_length_b                   26.9673(7)
_cell_length_c                   32.2242(12)
_cell_measurement_reflns_used    16148
_cell_measurement_temperature    100.02(11)
_cell_measurement_theta_max      22.5210
_cell_measurement_theta_min      2.0940
_cell_volume                     19463.5(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  80.00   0.50   80.00    --   -8.90  -5.00 -95.00  356
  2  ω    -98.00  26.00   0.50   80.00    --   -8.90 -57.00 120.00  248
  3  ω    -46.00  32.00   0.50   80.00    --   -8.90  68.00  60.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            145511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.967
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       needle
_exptl_crystal_F_000             7396
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.474
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1281
_refine_ls_number_reflns         23765
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.501
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1175
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3649
_refine_ls_wR_factor_ref         0.3900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15077
_reflns_number_total             23765
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc01407c3.cif
_cod_data_source_block           exp_390
_cod_depositor_comments
'Adding full bibliography for 7132990--7132997.cif.'
_cod_database_code               7132990
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.992
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(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
 C5-C6
 2.52 with sigma of 0.04
 C25-C22 \\sim C25-C26 \\sim C25-C27 \\sim C25-C28
 with sigma of 0.02
 C22-C26 \\sim C22-C27 \\sim C22-C28 \\sim C26-C27 \\sim C26-C28 \\sim C27-C28
 with sigma of 0.04
 C80-C84 \\sim C80-C83 \\sim C80-C82 \\sim C84-C83 \\sim C84-C82 \\sim C83-C82
 with sigma of 0.04
 C7-C4 \\sim C7-C8 \\sim C7-C5
 with sigma of 0.01
 C81-C80 \\sim C81-C84 \\sim C81-C83 \\sim C81-C82
 with sigma of 0.02
 C4-C8 \\sim C4-C6 \\sim C4-C5 \\sim C8-C6 \\sim C8-C5
 with sigma of 0.001
 C52-C56 \\sim C52-C54 \\sim C52-C55 \\sim C56-C54 \\sim C56-C55 \\sim C54-C55
 with sigma of 0.04
 C53-C52 \\sim C53-C56 \\sim C53-C54 \\sim C53-C55
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C43) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.05
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C82) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Ternary CH refined with riding coordinates:
 C91(H91), C112(H112)
4.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B)
4.c Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C26(H26A,H26B,H26C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C27(H27A,H27B,H27C), C5(H5A,H5B,H5C), C28(H28A,H28B,H28C)
4.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), C3(H3A), C9(H9), C10(H10A), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C23(H23), C31(H31), C37(H37),
  C38(H38), C41(H41), C42(H42), C44(H44), C47(H47), C48(H48), C51(H51),
 C59(H59), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71), C72(H72), C75(H75),
  C76(H76), C79(H79), C86(H86), C87(H87), C88(H88), C96(H96), C97(H97),
 C99(H99), C102(H102), C103(H103), C105(H105), C107(H107), C108(H108),
 C109(H109), C117(H117), C118(H118), C119(H119), C123(H123), C124(H124),
 C125(H125), N1(H1)
4.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
O2 O 0.19897(19) 0.71869(12) 0.81443(13) 0.0788(12) Uani 1 1 d . . . . .
O3 O 0.64394(17) 0.66950(11) 0.80248(11) 0.0684(10) Uani 1 1 d . . . . .
O4 O 0.1452(3) 0.73590(13) 0.50427(14) 0.132(2) Uani 1 1 d . U . . .
O5 O 0.38000(15) 1.08584(11) 0.58862(10) 0.0569(9) Uani 1 1 d . . . . .
O6 O -0.09667(17) 0.99139(13) 0.60997(13) 0.0758(11) Uani 1 1 d . U . . .
O7 O 0.2295(3) 0.8416(2) 0.58082(15) 0.143(2) Uani 1 1 d . U . . .
O8 O 0.1872(3) 0.8865(2) 0.62469(17) 0.132(2) Uani 1 1 d . U . . .
H8 H 0.205157 0.867717 0.641559 0.197 Uiso 1 1 calc R U . . .
O9 O 0.3606(3) 0.62271(17) 0.69812(18) 0.126(2) Uani 1 1 d . . . . .
O10 O 0.3287(4) 0.6730(2) 0.73975(18) 0.156(3) Uani 1 1 d . . . . .
H10 H 0.330429 0.690241 0.718084 0.234 Uiso 1 1 calc R U . . .
N2 N 0.5602(2) 0.67573(14) 0.76153(13) 0.0635(12) Uani 1 1 d . . . . .
H2 H 0.544741 0.691631 0.740080 0.076 Uiso 1 1 calc R U . . .
N3 N 0.1904(2) 0.65480(13) 0.85956(13) 0.0591(11) Uani 1 1 d . . . . .
H3 H 0.165808 0.641391 0.877420 0.071 Uiso 1 1 calc R U . . .
N4 N 0.1609(2) 0.77415(13) 0.44284(13) 0.0625(12) Uani 1 1 d . . . . .
H4 H 0.167657 0.769108 0.416346 0.075 Uiso 1 1 calc R U . . .
N5 N -0.0127(2) 0.94912(13) 0.62856(12) 0.0535(11) Uani 1 1 d . . . . .
H5 H 0.001639 0.928455 0.647344 0.064 Uiso 1 1 calc R U . . .
N6 N 0.36279(18) 1.00366(13) 0.59388(12) 0.0570(11) Uani 1 1 d . . . . .
H6 H 0.375545 0.976332 0.606027 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3933(2) 1.04588(16) 0.60346(15) 0.0498(12) Uani 1 1 d . . . . .
C2 C 0.4437(3) 1.04090(17) 0.63549(16) 0.0631(15) Uani 1 1 d . . . . .
C3 C 0.4640(3) 1.08282(18) 0.6549(2) 0.083(2) Uani 1 1 d . . . . .
H3A H 0.446744 1.113848 0.647557 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5096(3) 1.08146(19) 0.6852(2) 0.121(3) Uani 1 1 d D . . . .
C9 C 0.5355(4) 1.0370(2) 0.6916(2) 0.113(3) Uani 1 1 d . . . . .
H9 H 0.569302 1.035868 0.709683 0.135 Uiso 1 1 calc R U . . .
C10 C 0.4710(2) 0.99519(15) 0.64498(15) 0.0522(13) Uani 1 1 d . . . . .
H10A H 0.457792 0.965727 0.631518 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5169(2) 0.99340(17) 0.67396(17) 0.0639(15) Uani 1 1 d . . . . .
C12 C 0.5480(3) 0.94589(17) 0.68431(16) 0.0639(15) Uani 1 1 d . . . . .
C13 C 0.5162(3) 0.90030(17) 0.68595(16) 0.0645(15) Uani 1 1 d . U . . .
H13 H 0.474293 0.899999 0.681122 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6096(3) 0.94521(19) 0.69145(17) 0.0746(17) Uani 1 1 d . U . . .
H14 H 0.631619 0.975291 0.690311 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5462(3) 0.85595(17) 0.69459(15) 0.0608(14) Uani 1 1 d . U . . .
H15 H 0.524418 0.825714 0.695092 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6395(3) 0.9006(2) 0.70030(18) 0.0725(16) Uani 1 1 d . U . . .
H16 H 0.681503 0.900867 0.704808 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6084(2) 0.85549(17) 0.70259(15) 0.0563(13) Uani 1 1 d . . . . .
C18 C 0.6411(3) 0.80850(18) 0.71268(15) 0.0618(15) Uani 1 1 d . . . . .
C19 C 0.6125(3) 0.77008(17) 0.73371(15) 0.0609(14) Uani 1 1 d . . . . .
H19 H 0.570872 0.771994 0.738527 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7014(3) 0.8037(2) 0.70358(18) 0.0742(16) Uani 1 1 d . . . . .
H20 H 0.719391 0.828951 0.687497 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6449(3) 0.72893(18) 0.74766(16) 0.0646(15) Uani 1 1 d . . . . .
C22 C 0.7372(3) 0.7638(2) 0.71667(18) 0.0836(19) Uani 1 1 d D . . . .
C23 C 0.7058(3) 0.7263(2) 0.73923(18) 0.0738(17) Uani 1 1 d . . . . .
H23 H 0.727572 0.698229 0.748906 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6171(3) 0.68854(18) 0.77273(16) 0.0645(15) Uani 1 1 d . . . . .
C25 C 0.8013(3) 0.7611(3) 0.7091(3) 0.104(2) Uani 1 1 d D U . . .
C29 C 0.1527(3) 0.73335(18) 0.46694(19) 0.0767(18) Uani 1 1 d . . . . .
C30 C 0.1541(3) 0.68473(16) 0.44501(15) 0.0690(16) Uani 1 1 d . . . . .
C31 C 0.1401(3) 0.67749(18) 0.40303(16) 0.0676(15) Uani 1 1 d . . . . .
H31 H 0.129803 0.705364 0.386380 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1409(2) 0.62962(17) 0.38446(15) 0.0591(14) Uani 1 1 d . . . . .
C33 C 0.1301(3) 0.62379(19) 0.33781(18) 0.0781(18) Uani 1 1 d . . . . .
C34 C 0.1858(3) 0.6420(2) 0.31597(19) 0.090(2) Uani 1 1 d . . . . .
H34A H 0.220375 0.622444 0.325277 0.135 Uiso 1 1 calc R U . . .
H34B H 0.180356 0.638332 0.285898 0.135 Uiso 1 1 calc R U . . .
H34C H 0.192574 0.677044 0.322704 0.135 Uiso 1 1 calc R U . . .
C35 C 0.0766(3) 0.6539(2) 0.32355(17) 0.0772(17) Uani 1 1 d . . . . .
H35A H 0.040879 0.642107 0.337637 0.116 Uiso 1 1 calc R U . . .
H35B H 0.083283 0.688945 0.330282 0.116 Uiso 1 1 calc R U . . .
H35C H 0.071065 0.650233 0.293476 0.116 Uiso 1 1 calc R U . . .
C36 C 0.1192(4) 0.5691(2) 0.32463(19) 0.098(2) Uani 1 1 d . . . . .
H36A H 0.153315 0.548773 0.333541 0.147 Uiso 1 1 calc R U . . .
H36B H 0.082870 0.556785 0.337658 0.147 Uiso 1 1 calc R U . . .
H36C H 0.114559 0.567311 0.294380 0.147 Uiso 1 1 calc R U . . .
C37 C 0.1644(3) 0.64344(18) 0.47038(18) 0.0801(19) Uani 1 1 d . . . . .
H37 H 0.170493 0.647445 0.499426 0.096 Uiso 1 1 calc R U . . .
C38 C 0.1525(3) 0.58928(17) 0.41015(17) 0.0645(15) Uani 1 1 d . . . . .
H38 H 0.151304 0.556922 0.398514 0.077 Uiso 1 1 calc R U . . .
C39 C 0.1656(3) 0.59434(17) 0.45185(19) 0.0774(18) Uani 1 1 d . . . . .
C40 C 0.1800(3) 0.55106(17) 0.47927(18) 0.0804(19) Uani 1 1 d . . . . .
C41 C 0.2244(5) 0.5526(2) 0.5088(3) 0.156(4) Uani 1 1 d . U . . .
H41 H 0.246687 0.582398 0.511979 0.187 Uiso 1 1 calc R U . . .
C42 C 0.1554(5) 0.5065(2) 0.4734(2) 0.152(4) Uani 1 1 d . U . . .
H42 H 0.129733 0.501899 0.450023 0.182 Uiso 1 1 calc R U . . .
C43 C 0.2382(5) 0.5135(3) 0.5338(3) 0.143(4) Uani 1 1 d . U . . .
H43A H 0.235861 0.525677 0.562718 0.172 Uiso 1 1 calc R U . . .
H43B H 0.280733 0.505587 0.529031 0.172 Uiso 1 1 calc R U . . .
C44 C 0.1653(5) 0.4670(2) 0.4996(2) 0.129(3) Uani 1 1 d . U . . .
H44 H 0.142922 0.437456 0.495369 0.155 Uiso 1 1 calc R U . . .
C45 C 0.2078(3) 0.46883(17) 0.5325(2) 0.087(2) Uani 1 1 d . . . . .
C46 C 0.2215(3) 0.42833(19) 0.5598(2) 0.0831(19) Uani 1 1 d . . . . .
C47 C 0.2431(3) 0.43568(19) 0.59945(19) 0.086(2) Uani 1 1 d . . . . .
H47 H 0.249040 0.468616 0.609139 0.103 Uiso 1 1 calc R U . . .
C48 C 0.2148(3) 0.37760(18) 0.5464(2) 0.0808(18) Uani 1 1 d . . . . .
H48 H 0.199360 0.371461 0.519208 0.097 Uiso 1 1 calc R U . . .
C49 C 0.2567(3) 0.3956(2) 0.62631(19) 0.0839(19) Uani 1 1 d . . . . .
C50 C 0.2805(3) 0.4031(2) 0.6686(2) 0.094(2) Uani 1 1 d . . . . .
C51 C 0.2503(3) 0.34814(18) 0.6108(2) 0.085(2) Uani 1 1 d . . . . .
H51 H 0.260519 0.321112 0.628432 0.103 Uiso 1 1 calc R U . . .
C52 C 0.2297(3) 0.33773(17) 0.57093(18) 0.0745(17) Uani 1 1 d D . . . .
C53 C 0.2232(3) 0.28421(18) 0.55471(19) 0.089(2) Uani 1 1 d D U . . .
C54 C 0.2214(5) 0.2463(2) 0.5882(3) 0.174(5) Uani 1 1 d D U . . .
H54A H 0.257719 0.248625 0.605403 0.261 Uiso 1 1 calc R U . . .
H54B H 0.186397 0.252056 0.605414 0.261 Uiso 1 1 calc R U . . .
H54C H 0.218774 0.213148 0.575778 0.261 Uiso 1 1 calc R U . . .
C55 C 0.2773(6) 0.2744(3) 0.5266(4) 0.236(8) Uani 1 1 d D U . . .
H55A H 0.278380 0.299449 0.504628 0.354 Uiso 1 1 calc R U . . .
H55B H 0.314242 0.276123 0.543289 0.354 Uiso 1 1 calc R U . . .
H55C H 0.273606 0.241358 0.514165 0.354 Uiso 1 1 calc R U . . .
C56 C 0.1670(5) 0.2791(3) 0.5294(3) 0.200(6) Uani 1 1 d D U . . .
H56A H 0.166771 0.303617 0.507010 0.300 Uiso 1 1 calc R U . . .
H56B H 0.164880 0.245652 0.517548 0.300 Uiso 1 1 calc R U . . .
H56C H 0.132503 0.284560 0.547184 0.300 Uiso 1 1 calc R U . . .
C57 C -0.0683(3) 0.96825(17) 0.63599(18) 0.0628(15) Uani 1 1 d . . . . .
C58 C -0.0907(3) 0.96158(17) 0.67910(17) 0.0612(15) Uani 1 1 d . . . . .
C59 C -0.1382(2) 0.99050(18) 0.6918(2) 0.0653(15) Uani 1 1 d . . . . .
H59 H -0.157575 1.011695 0.672237 0.078 Uiso 1 1 calc R U . . .
C60 C -0.1579(3) 0.98921(18) 0.7320(2) 0.0720(16) Uani 1 1 d . . . . .
C61 C -0.2081(3) 1.0255(2) 0.7477(2) 0.0861(19) Uani 1 1 d . . . . .
C62 C -0.1763(3) 1.0632(2) 0.7758(3) 0.113(3) Uani 1 1 d . . . . .
H62A H -0.146447 1.081199 0.759749 0.170 Uiso 1 1 calc R U . . .
H62B H -0.205514 1.086630 0.786665 0.170 Uiso 1 1 calc R U . . .
H62C H -0.156465 1.045792 0.798879 0.170 Uiso 1 1 calc R U . . .
C63 C -0.2354(4) 1.0551(3) 0.7108(3) 0.137(3) Uani 1 1 d . . . . .
H63A H -0.204014 1.074375 0.697402 0.205 Uiso 1 1 calc R U . . .
H63B H -0.253261 1.032023 0.690647 0.205 Uiso 1 1 calc R U . . .
H63C H -0.266222 1.077615 0.720990 0.205 Uiso 1 1 calc R U . . .
C64 C -0.2547(3) 0.9957(3) 0.7688(3) 0.107(2) Uani 1 1 d . . . . .
H64A H -0.273008 0.972508 0.748947 0.161 Uiso 1 1 calc R U . . .
H64B H -0.236407 0.977048 0.791836 0.161 Uiso 1 1 calc R U . . .
H64C H -0.285456 1.017885 0.779622 0.161 Uiso 1 1 calc R U . . .
C65 C -0.0629(2) 0.92886(16) 0.70808(16) 0.0535(13) Uani 1 1 d . . . . .
H65 H -0.030183 0.908946 0.699899 0.064 Uiso 1 1 calc R U . . .
C66 C -0.1316(2) 0.95574(18) 0.7587(2) 0.0690(16) Uani 1 1 d . . . . .
H66 H -0.147202 0.952774 0.785826 0.083 Uiso 1 1 calc R U . . .
C67 C -0.0837(2) 0.92604(18) 0.74820(19) 0.0662(15) Uani 1 1 d . . . . .
C68 C -0.0527(3) 0.89152(17) 0.77843(16) 0.0598(14) Uani 1 1 d . . . . .
C69 C 0.0097(3) 0.88858(18) 0.77916(17) 0.0666(15) Uani 1 1 d . U . . .
H69 H 0.032211 0.910444 0.762404 0.080 Uiso 1 1 calc R U . . .
C70 C -0.0838(3) 0.86171(19) 0.80447(18) 0.0701(15) Uani 1 1 d . U . . .
H70 H -0.125921 0.864845 0.805827 0.084 Uiso 1 1 calc R U . . .
C71 C 0.0387(2) 0.85439(18) 0.80387(16) 0.0617(14) Uani 1 1 d . U . . .
H71 H 0.081064 0.853020 0.803445 0.074 Uiso 1 1 calc R U . . .
C72 C -0.0542(3) 0.82634(19) 0.82939(19) 0.0738(16) Uani 1 1 d . U . . .
H72 H -0.076632 0.804955 0.846616 0.089 Uiso 1 1 calc R U . . .
C73 C 0.0090(2) 0.82234(17) 0.82897(16) 0.0586(14) Uani 1 1 d . . . . .
C74 C 0.0393(2) 0.78395(16) 0.85383(16) 0.0537(13) Uani 1 1 d . . . . .
C75 C 0.0897(2) 0.75981(17) 0.83857(17) 0.0606(14) Uani 1 1 d . . . . .
H75 H 0.104950 0.769045 0.812340 0.073 Uiso 1 1 calc R U . . .
C76 C 0.0193(3) 0.76972(18) 0.89338(18) 0.0679(15) Uani 1 1 d . . . . .
H76 H -0.013887 0.786846 0.904429 0.082 Uiso 1 1 calc R U . . .
C77 C 0.1183(2) 0.72178(15) 0.86178(16) 0.0542(13) Uani 1 1 d . . . . .
C78 C 0.1723(3) 0.69883(17) 0.84266(17) 0.0567(14) Uani 1 1 d . . . . .
C79 C 0.0959(3) 0.70916(17) 0.89917(18) 0.0641(15) Uani 1 1 d . . . . .
H79 H 0.115157 0.683353 0.914314 0.077 Uiso 1 1 calc R U . . .
C80 C 0.0452(3) 0.73226(18) 0.91718(16) 0.0645(15) Uani 1 1 d D . . . .
C81 C 0.0228(3) 0.7169(2) 0.95846(19) 0.091(2) Uani 1 1 d D . . . .
C82 C 0.0715(5) 0.7178(4) 0.9908(3) 0.175(5) Uani 1 1 d D U . . .
H82A H 0.055345 0.707495 1.017547 0.263 Uiso 1 1 calc R U . . .
H82B H 0.103400 0.695031 0.982839 0.263 Uiso 1 1 calc R U . . .
H82C H 0.087530 0.751502 0.993215 0.263 Uiso 1 1 calc R U . . .
C83 C 0.0007(5) 0.6624(3) 0.9575(3) 0.151(4) Uani 1 1 d D . . . .
H83A H -0.031521 0.659073 0.936749 0.226 Uiso 1 1 calc R U . . .
H83B H 0.033816 0.640496 0.950215 0.226 Uiso 1 1 calc R U . . .
H83C H -0.014184 0.653288 0.984876 0.226 Uiso 1 1 calc R U . . .
C84 C -0.0278(5) 0.7483(3) 0.9743(3) 0.164(5) Uani 1 1 d D . . . .
H84A H -0.060575 0.748431 0.953742 0.247 Uiso 1 1 calc R U . . .
H84B H -0.042031 0.734438 1.000457 0.247 Uiso 1 1 calc R U . . .
H84C H -0.013742 0.782244 0.978882 0.247 Uiso 1 1 calc R U . . .
C85 C 0.0247(2) 0.95880(15) 0.59380(16) 0.0532(14) Uani 1 1 d . . . . .
C86 C 0.0153(3) 0.99562(15) 0.56447(16) 0.0537(14) Uani 1 1 d . . . . .
H86 H -0.019351 1.015741 0.566116 0.064 Uiso 1 1 calc R U . . .
C87 C 0.0764(2) 0.93006(16) 0.59164(15) 0.0497(13) Uani 1 1 d . . . . .
H87 H 0.083772 0.904872 0.611681 0.060 Uiso 1 1 calc R U . . .
C88 C 0.0546(3) 1.00381(15) 0.53330(15) 0.0512(13) Uani 1 1 d . . . . .
H88 H 0.047243 1.029572 0.513764 0.061 Uiso 1 1 calc R U . . .
C89 C 0.1172(2) 0.93818(15) 0.56025(15) 0.0506(13) Uani 1 1 d . . . . .
C90 C 0.1052(2) 0.97444(15) 0.53012(14) 0.0490(13) Uani 1 1 d . . . . .
C91 C 0.1518(2) 0.97652(15) 0.49537(15) 0.0570(15) Uani 1 1 d . . . . .
H91 H 0.142085 1.001773 0.473574 0.068 Uiso 1 1 calc R U . . .
C92 C 0.1772(2) 0.90983(14) 0.55272(13) 0.0484(13) Uani 1 1 d . . . . .
C93 C 0.1959(2) 0.87110(17) 0.58732(15) 0.0501(13) Uani 1 1 d . . . . .
C94 C 0.2243(2) 0.95170(15) 0.54923(14) 0.0515(13) Uani 1 1 d . . . . .
C95 C 0.2108(2) 0.98664(15) 0.51799(14) 0.0521(13) Uani 1 1 d . . . . .
C96 C 0.2752(2) 0.95739(15) 0.57402(14) 0.0487(12) Uani 1 1 d . . . . .
H96 H 0.284296 0.934088 0.595316 0.058 Uiso 1 1 calc R U . . .
C97 C 0.2488(2) 1.02588(15) 0.51009(14) 0.0556(14) Uani 1 1 d . . . . .
H97 H 0.239622 1.048900 0.488592 0.067 Uiso 1 1 calc R U . . .
C98 C 0.3138(2) 0.99868(15) 0.56708(14) 0.0516(13) Uani 1 1 d . . . . .
C99 C 0.3009(2) 1.03113(15) 0.53431(15) 0.0545(13) Uani 1 1 d . . . . .
H99 H 0.327939 1.057201 0.528359 0.065 Uiso 1 1 calc R U . . .
C100 C 0.1684(2) 0.88805(16) 0.50864(14) 0.0532(13) Uani 1 1 d . . . . .
C101 C 0.1548(2) 0.92414(15) 0.47842(15) 0.0550(13) Uani 1 1 d . . . . .
C102 C 0.1699(2) 0.83774(15) 0.49728(15) 0.0532(13) Uani 1 1 d . . . . .
H102 H 0.178086 0.813037 0.517611 0.064 Uiso 1 1 calc R U . . .
C103 C 0.1456(2) 0.90991(16) 0.43692(15) 0.0596(15) Uani 1 1 d . . . . .
H103 H 0.137225 0.934245 0.416317 0.072 Uiso 1 1 calc R U . . .
C104 C 0.1597(2) 0.82449(16) 0.45678(16) 0.0586(14) Uani 1 1 d . . . . .
C105 C 0.1487(3) 0.86101(16) 0.42625(15) 0.0611(15) Uani 1 1 d . . . . .
H105 H 0.143423 0.851485 0.398043 0.073 Uiso 1 1 calc R U . . .
C106 C 0.2429(2) 0.62807(15) 0.85218(16) 0.0519(13) Uani 1 1 d . . . . .
C107 C 0.2636(2) 0.59752(16) 0.88377(16) 0.0569(13) Uani 1 1 d . . . . .
H107 H 0.243887 0.596552 0.909627 0.068 Uiso 1 1 calc R U . . .
C108 C 0.3146(2) 0.56773(16) 0.87708(16) 0.0561(14) Uani 1 1 d . . . . .
H108 H 0.329622 0.546949 0.898647 0.067 Uiso 1 1 calc R U . . .
C109 C 0.2718(3) 0.62947(16) 0.81308(18) 0.0642(16) Uani 1 1 d . . . . .
H109 H 0.257011 0.649803 0.791129 0.077 Uiso 1 1 calc R U . . .
C110 C 0.3420(2) 0.56888(16) 0.83991(17) 0.0566(14) Uani 1 1 d . . . . .
C111 C 0.3224(2) 0.59996(16) 0.80811(15) 0.0560(14) Uani 1 1 d . . . . .
C112 C 0.3948(3) 0.53617(17) 0.82731(15) 0.0624(15) Uani 1 1 d . . . . .
H112 H 0.408793 0.513809 0.850217 0.075 Uiso 1 1 calc R U . . .
C113 C 0.3595(3) 0.59555(16) 0.76727(15) 0.0597(14) Uani 1 1 d . . . . .
C114 C 0.3403(3) 0.6291(2) 0.73133(19) 0.0681(16) Uani 1 1 d . . . . .
C115 C 0.4436(2) 0.57212(16) 0.81291(14) 0.0548(13) Uani 1 1 d . . . . .
C116 C 0.4250(3) 0.60305(16) 0.78094(15) 0.0581(14) Uani 1 1 d . . . . .
C117 C 0.5014(3) 0.57563(17) 0.82843(16) 0.0638(15) Uani 1 1 d . . . . .
H117 H 0.513500 0.554741 0.850757 0.077 Uiso 1 1 calc R U . . .
C118 C 0.4650(3) 0.63681(17) 0.76505(16) 0.0644(15) Uani 1 1 d . . . . .
H118 H 0.452397 0.658334 0.743280 0.077 Uiso 1 1 calc R U . . .
C119 C 0.5419(3) 0.60883(17) 0.81221(16) 0.0676(15) Uani 1 1 d . . . . .
H119 H 0.581734 0.610329 0.822707 0.081 Uiso 1 1 calc R U . . .
C120 C 0.5231(2) 0.63990(17) 0.78024(15) 0.0584(14) Uani 1 1 d . . . . .
C121 C 0.3730(3) 0.50822(17) 0.78986(15) 0.0595(14) Uani 1 1 d . . . . .
C122 C 0.3531(2) 0.53829(17) 0.75702(16) 0.0620(14) Uani 1 1 d . . . . .
C123 C 0.3688(3) 0.45650(17) 0.78529(17) 0.0644(15) Uani 1 1 d . . . . .
H123 H 0.382443 0.435503 0.807120 0.077 Uiso 1 1 calc R U . . .
C124 C 0.3294(3) 0.51810(17) 0.72087(15) 0.0626(15) Uani 1 1 d . . . . .
H124 H 0.315261 0.538842 0.699012 0.075 Uiso 1 1 calc R U . . .
C125 C 0.3445(3) 0.43539(18) 0.74872(17) 0.0656(15) Uani 1 1 d . . . . .
H125 H 0.340683 0.400423 0.746284 0.079 Uiso 1 1 calc R U . . .
C126 C 0.3267(2) 0.46515(18) 0.71717(16) 0.0615(14) Uani 1 1 d . . . . .
O1 O 0.2844(4) 0.36898(17) 0.69282(18) 0.195(4) Uani 1 1 d . U . . .
C7 C 0.5309(3) 1.1307(3) 0.7040(3) 0.133(3) Uani 1 1 d D U . . .
C26 C 0.8214(6) 0.7983(7) 0.6825(6) 0.374(14) Uani 1 1 d D U . . .
H26A H 0.809705 0.830817 0.693360 0.561 Uiso 1 1 calc R U . . .
H26B H 0.865042 0.796702 0.680865 0.561 Uiso 1 1 calc R U . . .
H26C H 0.803716 0.793608 0.654831 0.561 Uiso 1 1 calc R U . . .
C8 C 0.5766(4) 1.1192(2) 0.7378(3) 0.216(6) Uani 1 1 d D U . . .
H8A H 0.561245 1.093039 0.755790 0.324 Uiso 1 1 calc R U . . .
H8B H 0.613725 1.108017 0.725089 0.324 Uiso 1 1 calc R U . . .
H8C H 0.584411 1.149134 0.754212 0.324 Uiso 1 1 calc R U . . .
C6 C 0.5457(6) 1.1670(3) 0.6758(3) 0.217(6) Uani 1 1 d D U . . .
H6A H 0.512935 1.171152 0.655641 0.326 Uiso 1 1 calc R U . . .
H6B H 0.552706 1.198336 0.690502 0.326 Uiso 1 1 calc R U . . .
H6C H 0.582020 1.157220 0.661379 0.326 Uiso 1 1 calc R U . . .
C27 C 0.8336(5) 0.7724(7) 0.7459(5) 0.311(11) Uani 1 1 d D U . . .
H27A H 0.821143 0.804883 0.756271 0.467 Uiso 1 1 calc R U . . .
H27B H 0.825758 0.747031 0.766914 0.467 Uiso 1 1 calc R U . . .
H27C H 0.876427 0.773097 0.740086 0.467 Uiso 1 1 calc R U . . .
C5 C 0.4760(4) 1.1537(4) 0.7254(3) 0.223(6) Uani 1 1 d D U . . .
H5A H 0.461289 1.130759 0.746495 0.335 Uiso 1 1 calc R U . . .
H5B H 0.487565 1.185075 0.738623 0.335 Uiso 1 1 calc R U . . .
H5C H 0.444441 1.159857 0.704639 0.335 Uiso 1 1 calc R U . . .
C28 C 0.8180(5) 0.7151(6) 0.6936(6) 0.331(12) Uani 1 1 d D U . . .
H28A H 0.803973 0.688880 0.712125 0.496 Uiso 1 1 calc R U . . .
H28B H 0.800310 0.710430 0.665882 0.496 Uiso 1 1 calc R U . . .
H28C H 0.861636 0.713524 0.691916 0.496 Uiso 1 1 calc R U . . .
N1 N 0.3032(2) 0.44856(15) 0.67909(14) 0.0702(13) Uani 1 1 d . . . . .
H1 H 0.303145 0.470621 0.658968 0.084 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
C93 O8 H8 109.5 . . ?
C114 O10 H10 109.5 . . ?
C24 N2 H2 116.1 . . ?
C24 N2 C120 127.8(4) . . ?
C120 N2 H2 116.1 . . ?
C78 N3 H3 115.7 . . ?
C78 N3 C106 128.5(5) . . ?
C106 N3 H3 115.7 . . ?
C29 N4 H4 117.1 . . ?
C29 N4 C104 125.8(5) . . ?
C104 N4 H4 117.1 . . ?
C57 N5 H5 116.2 . . ?
C57 N5 C85 127.7(4) . . ?
C85 N5 H5 116.2 . . ?
C1 N6 H6 116.2 . . ?
C1 N6 C98 127.5(4) . . ?
C98 N6 H6 116.2 . . ?
O5 C1 N6 122.3(4) . . ?
O5 C1 C2 121.3(4) . . ?
N6 C1 C2 116.3(4) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 C10 119.1(5) . . ?
C10 C2 C1 122.6(4) . . ?
C2 C3 H3A 119.0 . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C7 118.2(4) . . ?
C9 C4 C3 115.9(5) . . ?
C9 C4 C7 125.5(5) . . ?
C4 C9 H9 117.4 . . ?
C4 C9 C11 125.2(6) . . ?
C11 C9 H9 117.4 . . ?
C2 C10 H10A 120.2 . . ?
C11 C10 C2 119.6(4) . . ?
C11 C10 H10A 120.2 . . ?
C9 C11 C10 118.0(4) . . ?
C9 C11 C12 120.5(5) . . ?
C10 C11 C12 121.4(4) . . ?
C13 C12 C11 121.2(5) . . ?
C14 C12 C11 120.3(4) . . ?
C14 C12 C13 118.5(5) . . ?
C12 C13 H13 119.7 . . ?
C15 C13 C12 120.6(5) . . ?
C15 C13 H13 119.7 . . ?
C12 C14 H14 119.6 . . ?
C12 C14 C16 120.7(5) . . ?
C16 C14 H14 119.6 . . ?
C13 C15 H15 119.6 . . ?
C13 C15 C17 120.8(5) . . ?
C17 C15 H15 119.6 . . ?
C14 C16 H16 119.4 . . ?
C14 C16 C17 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C15 C17 C18 121.7(5) . . ?
C16 C17 C15 118.1(4) . . ?
C16 C17 C18 120.2(5) . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 C20 119.0(5) . . ?
C20 C18 C17 120.4(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C21 120.4(6) . . ?
C21 C19 H19 119.8 . . ?
C18 C20 H20 118.0 . . ?
C18 C20 C22 124.1(6) . . ?
C22 C20 H20 118.0 . . ?
C19 C21 C23 118.8(5) . . ?
C19 C21 C24 122.2(6) . . ?
C23 C21 C24 118.9(5) . . ?
C20 C22 C23 114.2(6) . . ?
C20 C22 C25 123.2(6) . . ?
C23 C22 C25 122.6(5) . . ?
C21 C23 C22 123.4(5) . . ?
C21 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
O3 C24 N2 122.8(5) . . ?
O3 C24 C21 121.3(5) . . ?
N2 C24 C21 115.9(5) . . ?
C26 C25 C22 113.2(7) . . ?
C26 C25 C27 101.1(11) . . ?
C27 C25 C22 109.9(8) . . ?
C28 C25 C22 112.1(7) . . ?
C28 C25 C26 109.2(11) . . ?
C28 C25 C27 110.8(10) . . ?
O4 C29 N4 122.6(5) . . ?
O4 C29 C30 121.5(5) . . ?
N4 C29 C30 115.9(5) . . ?
C31 C30 C29 125.2(4) . . ?
C31 C30 C37 119.1(4) . . ?
C37 C30 C29 115.4(4) . . ?
C30 C31 H31 119.0 . . ?
C30 C31 C32 122.0(4) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 120.3(4) . . ?
C38 C32 C31 117.6(4) . . ?
C38 C32 C33 122.1(4) . . ?
C32 C33 C36 112.9(5) . . ?
C34 C33 C32 107.6(5) . . ?
C34 C33 C36 107.8(5) . . ?
C35 C33 C32 110.9(5) . . ?
C35 C33 C34 109.7(5) . . ?
C35 C33 C36 107.9(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37 120.3 . . ?
C30 C37 C39 119.3(5) . . ?
C39 C37 H37 120.3 . . ?
C32 C38 H38 118.7 . . ?
C39 C38 C32 122.6(4) . . ?
C39 C38 H38 118.7 . . ?
C37 C39 C40 118.3(5) . . ?
C38 C39 C37 119.1(5) . . ?
C38 C39 C40 122.6(4) . . ?
C41 C40 C39 122.3(5) . . ?
C42 C40 C39 122.4(5) . . ?
C42 C40 C41 114.9(5) . . ?
C40 C41 H41 118.5 . . ?
C43 C41 C40 123.0(7) . . ?
C43 C41 H41 118.5 . . ?
C40 C42 H42 118.3 . . ?
C40 C42 C44 123.4(7) . . ?
C44 C42 H42 118.3 . . ?
C41 C43 H43A 106.5 . . ?
C41 C43 H43B 106.5 . . ?
C41 C43 C45 123.3(7) . . ?
H43A C43 H43B 106.5 . . ?
C45 C43 H43A 106.5 . . ?
C45 C43 H43B 106.5 . . ?
C42 C44 H44 118.9 . . ?
C42 C44 C45 122.2(7) . . ?
C45 C44 H44 118.9 . . ?
C43 C45 C44 112.2(6) . . ?
C43 C45 C46 123.0(6) . . ?
C44 C45 C46 124.7(5) . . ?
C47 C46 C45 122.0(5) . . ?
C47 C46 C48 116.7(5) . . ?
C48 C46 C45 121.3(5) . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C49 121.9(5) . . ?
C49 C47 H47 119.1 . . ?
C46 C48 H48 118.4 . . ?
C52 C48 C46 123.2(5) . . ?
C52 C48 H48 118.4 . . ?
C47 C49 C50 122.2(5) . . ?
C51 C49 C47 117.8(5) . . ?
C51 C49 C50 119.9(5) . . ?
O1 C50 C49 121.0(5) . . ?
O1 C50 N1 119.9(5) . . ?
N1 C50 C49 118.8(5) . . ?
C49 C51 H51 118.2 . . ?
C49 C51 C52 123.7(5) . . ?
C52 C51 H51 118.2 . . ?
C48 C52 C51 116.7(4) . . ?
C48 C52 C53 121.2(5) . . ?
C51 C52 C53 122.1(5) . . ?
C54 C53 C52 113.7(5) . . ?
C54 C53 C55 109.7(8) . . ?
C54 C53 C56 107.3(7) . . ?
C55 C53 C52 106.8(6) . . ?
C56 C53 C52 110.2(5) . . ?
C56 C53 C55 109.0(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O6 C57 N5 122.6(6) . . ?
O6 C57 C58 121.5(6) . . ?
N5 C57 C58 115.9(4) . . ?
C59 C58 C57 118.5(5) . . ?
C59 C58 C65 119.1(5) . . ?
C65 C58 C57 122.3(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.5(5) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C61 121.8(5) . . ?
C59 C60 C66 117.8(5) . . ?
C66 C60 C61 120.4(6) . . ?
C62 C61 C60 105.9(5) . . ?
C62 C61 C63 106.7(6) . . ?
C63 C61 C60 110.3(6) . . ?
C64 C61 C60 108.6(5) . . ?
C64 C61 C62 114.3(6) . . ?
C64 C61 C63 110.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C65 H65 120.1 . . ?
C67 C65 C58 119.9(5) . . ?
C67 C65 H65 120.1 . . ?
C60 C66 H66 118.2 . . ?
C60 C66 C67 123.5(6) . . ?
C67 C66 H66 118.2 . . ?
C65 C67 C66 118.0(5) . . ?
C65 C67 C68 118.6(5) . . ?
C66 C67 C68 123.4(6) . . ?
C69 C68 C67 119.7(5) . . ?
C70 C68 C67 121.9(5) . . ?
C70 C68 C69 118.4(5) . . ?
C68 C69 H69 119.7 . . ?
C71 C69 C68 120.7(5) . . ?
C71 C69 H69 119.7 . . ?
C68 C70 H70 119.6 . . ?
C68 C70 C72 120.8(5) . . ?
C72 C70 H70 119.6 . . ?
C69 C71 H71 118.7 . . ?
C69 C71 C73 122.5(5) . . ?
C73 C71 H71 118.7 . . ?
C70 C72 H72 119.8 . . ?
C70 C72 C73 120.5(5) . . ?
C73 C72 H72 119.8 . . ?
C71 C73 C72 117.0(5) . . ?
C71 C73 C74 123.0(5) . . ?
C72 C73 C74 120.0(4) . . ?
C75 C74 C73 120.3(5) . . ?
C75 C74 C76 117.4(4) . . ?
C76 C74 C73 122.3(5) . . ?
C74 C75 H75 119.6 . . ?
C74 C75 C77 120.8(5) . . ?
C77 C75 H75 119.6 . . ?
C74 C76 H76 117.9 . . ?
C80 C76 C74 124.2(5) . . ?
C80 C76 H76 117.9 . . ?
C75 C77 C78 116.3(5) . . ?
C79 C77 C75 118.7(5) . . ?
C79 C77 C78 125.0(5) . . ?
O2 C78 N3 122.3(5) . . ?
O2 C78 C77 122.2(4) . . ?
N3 C78 C77 115.5(5) . . ?
C77 C79 H79 118.0 . . ?
C77 C79 C80 124.1(5) . . ?
C80 C79 H79 118.0 . . ?
C76 C80 C79 114.8(5) . . ?
C76 C80 C81 123.7(5) . . ?
C79 C80 C81 121.5(5) . . ?
C80 C81 C83 111.0(5) . . ?
C80 C81 C84 114.2(5) . . ?
C82 C81 C80 111.5(6) . . ?
C82 C81 C83 105.0(7) . . ?
C82 C81 C84 107.3(7) . . ?
C84 C81 C83 107.2(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 N5 125.5(5) . . ?
C86 C85 C87 118.7(5) . . ?
C87 C85 N5 115.7(4) . . ?
C85 C86 H86 119.1 . . ?
C88 C86 C85 121.8(5) . . ?
C88 C86 H86 119.1 . . ?
C85 C87 H87 119.9 . . ?
C89 C87 C85 120.3(4) . . ?
C89 C87 H87 119.9 . . ?
C86 C88 H88 120.0 . . ?
C86 C88 C90 119.9(4) . . ?
C90 C88 H88 120.0 . . ?
C87 C89 C90 119.6(5) . . ?
C87 C89 C92 127.6(4) . . ?
C90 C89 C92 112.8(5) . . ?
C88 C90 C89 119.6(5) . . ?
C88 C90 C91 126.5(4) . . ?
C89 C90 C91 113.8(4) . . ?
C90 C91 H91 113.1 . . ?
C95 C91 C90 104.5(4) . . ?
C95 C91 H91 113.1 . . ?
C95 C91 C101 107.3(4) . . ?
C101 C91 C90 105.2(4) . . ?
C101 C91 H91 113.1 . . ?
C89 C92 C93 115.5(4) . . ?
C94 C92 C89 104.0(3) . . ?
C94 C92 C93 111.1(4) . . ?
C100 C92 C89 103.3(3) . . ?
C100 C92 C93 115.2(3) . . ?
C100 C92 C94 106.7(4) . . ?
O7 C93 O8 121.0(5) . . ?
O7 C93 C92 120.6(5) . . ?
O8 C93 C92 113.9(4) . . ?
C95 C94 C92 113.7(4) . . ?
C96 C94 C92 126.2(4) . . ?
C96 C94 C95 120.1(4) . . ?
C94 C95 C91 113.4(4) . . ?
C97 C95 C91 125.4(4) . . ?
C97 C95 C94 121.2(4) . . ?
C94 C96 H96 120.4 . . ?
C94 C96 C98 119.2(4) . . ?
C98 C96 H96 120.4 . . ?
C95 C97 H97 120.5 . . ?
C95 C97 C99 118.9(4) . . ?
C99 C97 H97 120.5 . . ?
N6 C98 C96 116.8(4) . . ?
C99 C98 N6 124.0(4) . . ?
C99 C98 C96 119.2(4) . . ?
C97 C99 C98 121.2(4) . . ?
C97 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C101 C100 C92 113.3(4) . . ?
C101 C100 C102 119.6(4) . . ?
C102 C100 C92 127.0(4) . . ?
C100 C101 C91 113.9(4) . . ?
C103 C101 C91 126.3(4) . . ?
C103 C101 C100 119.8(4) . . ?
C100 C102 H102 120.1 . . ?
C104 C102 C100 119.7(4) . . ?
C104 C102 H102 120.1 . . ?
C101 C103 H103 120.1 . . ?
C105 C103 C101 119.8(4) . . ?
C105 C103 H103 120.1 . . ?
C102 C104 N4 122.9(4) . . ?
C102 C104 C105 120.5(4) . . ?
C105 C104 N4 116.6(4) . . ?
C103 C105 C104 120.5(4) . . ?
C103 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
N3 C106 C109 121.9(4) . . ?
C107 C106 N3 116.9(5) . . ?
C107 C106 C109 121.0(5) . . ?
C106 C107 H107 120.4 . . ?
C106 C107 C108 119.2(5) . . ?
C108 C107 H107 120.4 . . ?
C107 C108 H108 120.0 . . ?
C110 C108 C107 120.0(4) . . ?
C110 C108 H108 120.0 . . ?
C106 C109 H109 121.1 . . ?
C111 C109 C106 117.8(4) . . ?
C111 C109 H109 121.1 . . ?
C108 C110 C111 121.5(5) . . ?
C108 C110 C112 125.6(4) . . ?
C111 C110 C112 112.8(5) . . ?
C109 C111 C113 125.4(4) . . ?
C110 C111 C109 120.5(5) . . ?
C110 C111 C113 114.0(4) . . ?
C110 C112 H112 112.7 . . ?
C110 C112 C115 105.8(4) . . ?
C115 C112 H112 112.7 . . ?
C121 C112 C110 105.1(4) . . ?
C121 C112 H112 112.7 . . ?
C121 C112 C115 107.3(4) . . ?
C111 C113 C122 101.6(4) . . ?
C114 C113 C111 116.4(4) . . ?
C114 C113 C122 113.4(4) . . ?
C116 C113 C111 105.4(4) . . ?
C116 C113 C114 113.2(5) . . ?
C116 C113 C122 105.6(4) . . ?
O9 C114 O10 114.9(6) . . ?
O9 C114 C113 119.6(5) . . ?
O10 C114 C113 117.2(5) . . ?
C116 C115 C112 113.4(5) . . ?
C117 C115 C112 126.8(4) . . ?
C117 C115 C116 119.8(5) . . ?
C115 C116 C113 114.1(5) . . ?
C118 C116 C113 127.0(4) . . ?
C118 C116 C115 118.9(5) . . ?
C115 C117 H117 119.2 . . ?
C115 C117 C119 121.6(5) . . ?
C119 C117 H117 119.2 . . ?
C116 C118 H118 119.4 . . ?
C116 C118 C120 121.3(5) . . ?
C120 C118 H118 119.4 . . ?
C117 C119 H119 120.7 . . ?
C120 C119 C117 118.5(5) . . ?
C120 C119 H119 120.8 . . ?
C118 C120 N2 116.5(4) . . ?
C119 C120 N2 123.6(5) . . ?
C119 C120 C118 119.9(5) . . ?
C122 C121 C112 114.4(4) . . ?
C122 C121 C123 118.4(5) . . ?
C123 C121 C112 127.2(4) . . ?
C121 C122 C113 112.4(4) . . ?
C124 C122 C113 126.2(4) . . ?
C124 C122 C121 121.4(4) . . ?
C121 C123 H123 119.6 . . ?
C125 C123 C121 120.8(4) . . ?
C125 C123 H123 119.6 . . ?
C122 C124 H124 120.8 . . ?
C122 C124 C126 118.5(4) . . ?
C126 C124 H124 120.8 . . ?
C123 C125 H125 120.2 . . ?
C126 C125 C123 119.6(5) . . ?
C126 C125 H125 120.2 . . ?
C125 C126 C124 121.2(5) . . ?
C125 C126 N1 124.9(5) . . ?
N1 C126 C124 113.9(4) . . ?
C4 C7 C5 106.2(5) . . ?
C8 C7 C4 108.1(5) . . ?
C8 C7 C5 107.2(5) . . ?
C6 C7 C4 115.5(6) . . ?
C6 C7 C8 116.8(6) . . ?
C6 C7 C5 102.1(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C50 N1 C126 129.5(5) . . ?
C50 N1 H1 115.2 . . ?
C126 N1 H1 115.2 . . ?
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
O2 C78 1.220(6) . ?
O3 C24 1.235(6) . ?
O4 C29 1.219(6) . ?
O5 C1 1.214(5) . ?
O6 C57 1.217(6) . ?
O7 C93 1.118(6) . ?
O8 H8 0.8400 . ?
O8 C93 1.291(7) . ?
O9 C114 1.181(7) . ?
O10 H10 0.8400 . ?
O10 C114 1.243(7) . ?
N2 H2 0.8800 . ?
N2 C24 1.363(7) . ?
N2 C120 1.417(7) . ?
N3 H3 0.8800 . ?
N3 C78 1.365(6) . ?
N3 C106 1.405(6) . ?
N4 H4 0.8800 . ?
N4 C29 1.361(6) . ?
N4 C104 1.430(6) . ?
N5 H5 0.8800 . ?
N5 C57 1.372(7) . ?
N5 C85 1.434(7) . ?
N6 H6 0.8800 . ?
N6 C1 1.360(6) . ?
N6 C98 1.393(6) . ?
C1 C2 1.525(7) . ?
C2 C3 1.365(7) . ?
C2 C10 1.407(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.403(7) . ?
C4 C9 1.345(8) . ?
C4 C7 1.532(7) . ?
C9 H9 0.9500 . ?
C9 C11 1.368(7) . ?
C10 H10A 0.9500 . ?
C10 C11 1.380(7) . ?
C11 C12 1.493(7) . ?
C12 C13 1.422(7) . ?
C12 C14 1.396(8) . ?
C13 H13 0.9500 . ?
C13 C15 1.397(7) . ?
C14 H14 0.9500 . ?
C14 C16 1.404(7) . ?
C15 H15 0.9500 . ?
C15 C17 1.413(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(7) . ?
C17 C18 1.497(7) . ?
C18 C19 1.398(7) . ?
C18 C20 1.393(8) . ?
C19 H19 0.9500 . ?
C19 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C22 1.402(8) . ?
C21 C23 1.397(8) . ?
C21 C24 1.498(8) . ?
C22 C23 1.437(8) . ?
C22 C25 1.461(8) . ?
C23 H23 0.9500 . ?
C25 C26 1.399(10) . ?
C25 C27 1.414(11) . ?
C25 C28 1.391(11) . ?
C29 C30 1.490(7) . ?
C30 C31 1.397(7) . ?
C30 C37 1.398(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.423(7) . ?
C32 C33 1.527(7) . ?
C32 C38 1.389(7) . ?
C33 C34 1.524(9) . ?
C33 C35 1.513(9) . ?
C33 C36 1.552(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C39 1.453(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(7) . ?
C39 C40 1.496(7) . ?
C40 C41 1.366(9) . ?
C40 C42 1.333(9) . ?
C41 H41 0.9500 . ?
C41 C43 1.362(10) . ?
C42 H42 0.9500 . ?
C42 C44 1.375(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C45 1.384(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.415(9) . ?
C45 C46 1.431(8) . ?
C46 C47 1.375(8) . ?
C46 C48 1.442(7) . ?
C47 H47 0.9500 . ?
C47 C49 1.416(8) . ?
C48 H48 0.9500 . ?
C48 C52 1.373(7) . ?
C49 C50 1.468(8) . ?
C49 C51 1.380(8) . ?
C50 O1 1.210(7) . ?
C50 N1 1.368(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(8) . ?
C52 C53 1.541(7) . ?
C53 C54 1.488(8) . ?
C53 C55 1.547(10) . ?
C53 C56 1.496(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.496(8) . ?
C58 C59 1.385(8) . ?
C58 C65 1.421(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(8) . ?
C60 C61 1.581(8) . ?
C60 C66 1.373(8) . ?
C61 C62 1.528(10) . ?
C61 C63 1.550(9) . ?
C61 C64 1.492(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C67 1.383(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(7) . ?
C67 C68 1.509(7) . ?
C68 C69 1.399(7) . ?
C68 C70 1.362(7) . ?
C69 H69 0.9500 . ?
C69 C71 1.375(7) . ?
C70 H70 0.9500 . ?
C70 C72 1.406(7) . ?
C71 H71 0.9500 . ?
C71 C73 1.364(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.420(8) . ?
C73 C74 1.469(7) . ?
C74 C75 1.399(7) . ?
C74 C76 1.410(7) . ?
C75 H75 0.9500 . ?
C75 C77 1.416(7) . ?
C76 H76 0.9500 . ?
C76 C80 1.389(7) . ?
C77 C78 1.501(8) . ?
C77 C79 1.356(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.427(8) . ?
C80 C81 1.488(7) . ?
C81 C82 1.496(10) . ?
C81 C83 1.550(9) . ?
C81 C84 1.511(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.385(7) . ?
C85 C87 1.397(7) . ?
C86 H86 0.9500 . ?
C86 C88 1.363(7) . ?
C87 H87 0.9500 . ?
C87 C89 1.391(7) . ?
C88 H88 0.9500 . ?
C88 C90 1.389(7) . ?
C89 C90 1.401(6) . ?
C89 C92 1.569(7) . ?
C90 C91 1.544(7) . ?
C91 H91 1.0000 . ?
C91 C95 1.524(7) . ?
C91 C101 1.516(6) . ?
C92 C93 1.579(6) . ?
C92 C94 1.550(7) . ?
C92 C100 1.547(6) . ?
C94 C95 1.408(6) . ?
C94 C96 1.391(6) . ?
C95 C97 1.383(7) . ?
C96 H96 0.9500 . ?
C96 C98 1.429(7) . ?
C97 H97 0.9500 . ?
C97 C99 1.401(7) . ?
C98 C99 1.398(6) . ?
C99 H99 0.9500 . ?
C100 C101 1.407(6) . ?
C100 C102 1.406(6) . ?
C101 C103 1.403(6) . ?
C102 H102 0.9500 . ?
C102 C104 1.369(6) . ?
C103 H103 0.9500 . ?
C103 C105 1.365(6) . ?
C104 C105 1.411(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.384(7) . ?
C106 C109 1.425(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.415(7) . ?
C108 H108 0.9500 . ?
C108 C110 1.355(7) . ?
C109 H109 0.9500 . ?
C109 C111 1.396(7) . ?
C110 C111 1.390(7) . ?
C110 C112 1.534(7) . ?
C111 C113 1.572(7) . ?
C112 H112 1.0000 . ?
C112 C115 1.539(7) . ?
C112 C121 1.498(7) . ?
C113 C114 1.525(7) . ?
C113 C116 1.540(8) . ?
C113 C122 1.585(7) . ?
C115 C116 1.384(6) . ?
C115 C117 1.383(7) . ?
C116 C118 1.381(7) . ?
C117 H117 0.9500 . ?
C117 C119 1.384(8) . ?
C118 H118 0.9500 . ?
C118 C120 1.385(7) . ?
C119 H119 0.9500 . ?
C119 C120 1.388(7) . ?
C121 C122 1.400(7) . ?
C121 C123 1.405(7) . ?
C122 C124 1.384(7) . ?
C123 H123 0.9500 . ?
C123 C125 1.410(7) . ?
C124 H124 0.9500 . ?
C124 C126 1.434(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.350(7) . ?
C126 N1 1.400(6) . ?
C7 C8 1.513(8) . ?
C7 C6 1.380(12) . ?
C7 C5 1.548(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 H1 0.8800 . ?
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
O4 C29 C30 C31 154.7(7) . . . . ?
O4 C29 C30 C37 -18.4(10) . . . . ?
O5 C1 C2 C3 16.0(8) . . . . ?
O5 C1 C2 C10 -162.4(5) . . . . ?
O6 C57 C58 C59 -13.2(7) . . . . ?
O6 C57 C58 C65 170.5(4) . . . . ?
N3 C106 C107 C108 176.6(4) . . . . ?
N3 C106 C109 C111 -177.2(4) . . . . ?
N4 C29 C30 C31 -26.2(9) . . . . ?
N4 C29 C30 C37 160.8(6) . . . . ?
N4 C104 C105 C103 178.7(5) . . . . ?
N5 C57 C58 C59 163.4(4) . . . . ?
N5 C57 C58 C65 -12.9(6) . . . . ?
N5 C85 C86 C88 177.1(4) . . . . ?
N5 C85 C87 C89 -176.9(4) . . . . ?
N6 C1 C2 C3 -161.5(5) . . . . ?
N6 C1 C2 C10 20.1(8) . . . . ?
N6 C98 C99 C97 -175.9(4) . . . . ?
C1 N6 C98 C96 -155.6(5) . . . . ?
C1 N6 C98 C99 24.9(8) . . . . ?
C1 C2 C3 C4 178.9(6) . . . . ?
C1 C2 C10 C11 179.2(5) . . . . ?
C2 C3 C4 C9 5.4(11) . . . . ?
C2 C3 C4 C7 177.8(7) . . . . ?
C2 C10 C11 C9 -1.9(9) . . . . ?
C2 C10 C11 C12 -178.6(5) . . . . ?
C3 C2 C10 C11 0.9(9) . . . . ?
C3 C4 C9 C11 -6.8(13) . . . . ?
C3 C4 C7 C8 176.1(7) . . . . ?
C3 C4 C7 C6 -51.0(10) . . . . ?
C3 C4 C7 C5 61.3(10) . . . . ?
C4 C9 C11 C10 5.2(12) . . . . ?
C4 C9 C11 C12 -178.1(8) . . . . ?
C9 C4 C7 C8 -12.2(11) . . . . ?
C9 C4 C7 C6 120.6(10) . . . . ?
C9 C4 C7 C5 -127.0(9) . . . . ?
C9 C11 C12 C13 146.5(7) . . . . ?
C9 C11 C12 C14 -35.4(9) . . . . ?
C10 C2 C3 C4 -2.7(10) . . . . ?
C10 C11 C12 C13 -36.9(8) . . . . ?
C10 C11 C12 C14 141.2(6) . . . . ?
C11 C12 C13 C15 178.3(5) . . . . ?
C11 C12 C14 C16 -178.6(5) . . . . ?
C12 C13 C15 C17 1.1(8) . . . . ?
C12 C14 C16 C17 -0.6(9) . . . . ?
C13 C12 C14 C16 -0.4(9) . . . . ?
C13 C15 C17 C16 -2.0(8) . . . . ?
C13 C15 C17 C18 178.9(5) . . . . ?
C14 C12 C13 C15 0.1(8) . . . . ?
C14 C16 C17 C15 1.8(8) . . . . ?
C14 C16 C17 C18 -179.1(5) . . . . ?
C15 C17 C18 C19 -31.1(7) . . . . ?
C15 C17 C18 C20 152.9(5) . . . . ?
C16 C17 C18 C19 149.8(5) . . . . ?
C16 C17 C18 C20 -26.2(7) . . . . ?
C17 C18 C19 C21 -172.0(4) . . . . ?
C17 C18 C20 C22 171.4(5) . . . . ?
C18 C19 C21 C23 -1.7(7) . . . . ?
C18 C19 C21 C24 175.9(5) . . . . ?
C18 C20 C22 C23 2.6(8) . . . . ?
C18 C20 C22 C25 -175.9(6) . . . . ?
C19 C18 C20 C22 -4.6(8) . . . . ?
C19 C21 C23 C22 -0.2(8) . . . . ?
C19 C21 C24 O3 -139.2(5) . . . . ?
C19 C21 C24 N2 38.6(7) . . . . ?
C20 C18 C19 C21 4.0(7) . . . . ?
C20 C22 C23 C21 -0.1(8) . . . . ?
C20 C22 C25 C26 -8.6(14) . . . . ?
C20 C22 C25 C27 103.5(11) . . . . ?
C20 C22 C25 C28 -132.7(11) . . . . ?
C23 C21 C24 O3 38.4(7) . . . . ?
C23 C21 C24 N2 -143.8(5) . . . . ?
C23 C22 C25 C26 173.1(12) . . . . ?
C23 C22 C25 C27 -74.8(12) . . . . ?
C23 C22 C25 C28 48.9(13) . . . . ?
C24 N2 C120 C118 174.7(5) . . . . ?
C24 N2 C120 C119 -5.2(8) . . . . ?
C24 C21 C23 C22 -177.9(5) . . . . ?
C25 C22 C23 C21 178.3(6) . . . . ?
C29 N4 C104 C102 22.8(8) . . . . ?
C29 N4 C104 C105 -158.8(5) . . . . ?
C29 C30 C31 C32 -178.2(6) . . . . ?
C29 C30 C37 C39 179.0(6) . . . . ?
C30 C31 C32 C33 -175.2(6) . . . . ?
C30 C31 C32 C38 4.0(9) . . . . ?
C30 C37 C39 C38 -4.5(10) . . . . ?
C30 C37 C39 C40 176.7(6) . . . . ?
C31 C30 C37 C39 5.5(10) . . . . ?
C31 C32 C33 C34 73.3(7) . . . . ?
C31 C32 C33 C35 -46.6(7) . . . . ?
C31 C32 C33 C36 -167.8(6) . . . . ?
C31 C32 C38 C39 -2.9(9) . . . . ?
C32 C38 C39 C37 3.2(10) . . . . ?
C32 C38 C39 C40 -178.0(6) . . . . ?
C33 C32 C38 C39 176.3(6) . . . . ?
C37 C30 C31 C32 -5.4(9) . . . . ?
C37 C39 C40 C41 -42.5(11) . . . . ?
C37 C39 C40 C42 145.8(8) . . . . ?
C38 C32 C33 C34 -105.9(6) . . . . ?
C38 C32 C33 C35 134.2(6) . . . . ?
C38 C32 C33 C36 13.1(9) . . . . ?
C38 C39 C40 C41 138.8(8) . . . . ?
C38 C39 C40 C42 -33.0(12) . . . . ?
C39 C40 C41 C43 -179.6(10) . . . . ?
C39 C40 C42 C44 -176.2(9) . . . . ?
C40 C41 C43 C45 -1.7(18) . . . . ?
C40 C42 C44 C45 -7.1(16) . . . . ?
C41 C40 C42 C44 11.5(15) . . . . ?
C41 C43 C45 C44 6.2(15) . . . . ?
C41 C43 C45 C46 -178.2(10) . . . . ?
C42 C40 C41 C43 -7.3(15) . . . . ?
C42 C44 C45 C43 -2.1(13) . . . . ?
C42 C44 C45 C46 -177.7(8) . . . . ?
C43 C45 C46 C47 31.4(12) . . . . ?
C43 C45 C46 C48 -146.9(8) . . . . ?
C44 C45 C46 C47 -153.5(8) . . . . ?
C44 C45 C46 C48 28.2(12) . . . . ?
C45 C46 C47 C49 -179.9(7) . . . . ?
C45 C46 C48 C52 177.4(7) . . . . ?
C46 C47 C49 C50 179.3(7) . . . . ?
C46 C47 C49 C51 2.9(11) . . . . ?
C46 C48 C52 C51 2.0(10) . . . . ?
C46 C48 C52 C53 -178.3(6) . . . . ?
C47 C46 C48 C52 -1.0(11) . . . . ?
C47 C49 C50 O1 170.2(9) . . . . ?
C47 C49 C50 N1 -15.7(11) . . . . ?
C47 C49 C51 C52 -1.9(11) . . . . ?
C48 C46 C47 C49 -1.5(11) . . . . ?
C48 C52 C53 C54 -160.6(8) . . . . ?
C48 C52 C53 C55 78.2(9) . . . . ?
C48 C52 C53 C56 -40.1(10) . . . . ?
C49 C50 N1 C126 178.1(6) . . . . ?
C49 C51 C52 C48 -0.5(11) . . . . ?
C49 C51 C52 C53 179.8(7) . . . . ?
C50 C49 C51 C52 -178.3(7) . . . . ?
C51 C49 C50 O1 -13.5(12) . . . . ?
C51 C49 C50 N1 160.6(7) . . . . ?
C51 C52 C53 C54 19.0(10) . . . . ?
C51 C52 C53 C55 -102.2(9) . . . . ?
C51 C52 C53 C56 139.5(8) . . . . ?
C57 N5 C85 C86 11.0(7) . . . . ?
C57 N5 C85 C87 -173.1(4) . . . . ?
C57 C58 C59 C60 -174.6(5) . . . . ?
C57 C58 C65 C67 176.7(4) . . . . ?
C58 C59 C60 C61 174.4(5) . . . . ?
C58 C59 C60 C66 -4.4(8) . . . . ?
C58 C65 C67 C66 0.1(7) . . . . ?
C58 C65 C67 C68 -179.1(4) . . . . ?
C59 C58 C65 C67 0.4(7) . . . . ?
C59 C60 C61 C62 -107.3(7) . . . . ?
C59 C60 C61 C63 7.7(8) . . . . ?
C59 C60 C61 C64 129.5(6) . . . . ?
C59 C60 C66 C67 5.0(8) . . . . ?
C60 C66 C67 C65 -2.9(8) . . . . ?
C60 C66 C67 C68 176.2(5) . . . . ?
C61 C60 C66 C67 -173.8(5) . . . . ?
C65 C58 C59 C60 1.8(7) . . . . ?
C65 C67 C68 C69 41.8(7) . . . . ?
C65 C67 C68 C70 -136.2(6) . . . . ?
C66 C60 C61 C62 71.5(7) . . . . ?
C66 C60 C61 C63 -173.5(6) . . . . ?
C66 C60 C61 C64 -51.7(8) . . . . ?
C66 C67 C68 C69 -137.4(6) . . . . ?
C66 C67 C68 C70 44.6(8) . . . . ?
C67 C68 C69 C71 -174.4(5) . . . . ?
C67 C68 C70 C72 173.6(5) . . . . ?
C68 C69 C71 C73 -0.7(8) . . . . ?
C68 C70 C72 C73 2.4(9) . . . . ?
C69 C68 C70 C72 -4.4(8) . . . . ?
C69 C71 C73 C72 -1.4(8) . . . . ?
C69 C71 C73 C74 176.7(5) . . . . ?
C70 C68 C69 C71 3.7(8) . . . . ?
C70 C72 C73 C71 0.6(8) . . . . ?
C70 C72 C73 C74 -177.5(5) . . . . ?
C71 C73 C74 C75 -35.1(7) . . . . ?
C71 C73 C74 C76 145.2(5) . . . . ?
C72 C73 C74 C75 142.9(5) . . . . ?
C72 C73 C74 C76 -36.8(7) . . . . ?
C73 C74 C75 C77 -178.2(4) . . . . ?
C73 C74 C76 C80 177.3(5) . . . . ?
C74 C75 C77 C78 -179.3(4) . . . . ?
C74 C75 C77 C79 -0.1(7) . . . . ?
C74 C76 C80 C79 1.7(8) . . . . ?
C74 C76 C80 C81 -178.6(5) . . . . ?
C75 C74 C76 C80 -2.4(8) . . . . ?
C75 C77 C78 O2 17.1(7) . . . . ?
C75 C77 C78 N3 -164.2(4) . . . . ?
C75 C77 C79 C80 -0.7(7) . . . . ?
C76 C74 C75 C77 1.5(7) . . . . ?
C76 C80 C81 C82 -126.6(7) . . . . ?
C76 C80 C81 C83 116.7(7) . . . . ?
C76 C80 C81 C84 -4.6(10) . . . . ?
C77 C79 C80 C76 -0.1(8) . . . . ?
C77 C79 C80 C81 -179.8(5) . . . . ?
C78 N3 C106 C107 153.3(5) . . . . ?
C78 N3 C106 C109 -30.9(7) . . . . ?
C78 C77 C79 C80 178.5(5) . . . . ?
C79 C77 C78 O2 -162.1(5) . . . . ?
C79 C77 C78 N3 16.6(7) . . . . ?
C79 C80 C81 C82 53.0(8) . . . . ?
C79 C80 C81 C83 -63.7(8) . . . . ?
C79 C80 C81 C84 175.0(7) . . . . ?
C85 N5 C57 O6 10.8(7) . . . . ?
C85 N5 C57 C58 -165.7(4) . . . . ?
C85 C86 C88 C90 0.7(6) . . . . ?
C85 C87 C89 C90 -1.8(6) . . . . ?
C85 C87 C89 C92 -179.8(4) . . . . ?
C86 C85 C87 C89 -0.7(6) . . . . ?
C86 C88 C90 C89 -3.2(6) . . . . ?
C86 C88 C90 C91 175.9(4) . . . . ?
C87 C85 C86 C88 1.3(6) . . . . ?
C87 C89 C90 C88 3.7(6) . . . . ?
C87 C89 C90 C91 -175.4(4) . . . . ?
C87 C89 C92 C93 -6.1(6) . . . . ?
C87 C89 C92 C94 -128.2(4) . . . . ?
C87 C89 C92 C100 120.6(4) . . . . ?
C88 C90 C91 C95 122.4(4) . . . . ?
C88 C90 C91 C101 -124.8(4) . . . . ?
C89 C90 C91 C95 -58.5(4) . . . . ?
C89 C90 C91 C101 54.3(5) . . . . ?
C89 C92 C93 O7 162.0(6) . . . . ?
C89 C92 C93 O8 -41.7(6) . . . . ?
C89 C92 C94 C95 -56.8(5) . . . . ?
C89 C92 C94 C96 121.7(5) . . . . ?
C89 C92 C100 C101 56.2(5) . . . . ?
C89 C92 C100 C102 -120.7(5) . . . . ?
C90 C89 C92 C93 175.7(3) . . . . ?
C90 C89 C92 C94 53.7(4) . . . . ?
C90 C89 C92 C100 -57.6(4) . . . . ?
C90 C91 C95 C94 55.6(5) . . . . ?
C90 C91 C95 C97 -123.9(5) . . . . ?
C90 C91 C101 C100 -56.1(5) . . . . ?
C90 C91 C101 C103 124.1(6) . . . . ?
C91 C95 C97 C99 178.3(4) . . . . ?
C91 C101 C103 C105 -178.9(5) . . . . ?
C92 C89 C90 C88 -177.9(4) . . . . ?
C92 C89 C90 C91 2.9(5) . . . . ?
C92 C94 C95 C91 1.9(6) . . . . ?
C92 C94 C95 C97 -178.6(4) . . . . ?
C92 C94 C96 C98 -179.1(4) . . . . ?
C92 C100 C101 C91 0.1(7) . . . . ?
C92 C100 C101 C103 180.0(5) . . . . ?
C92 C100 C102 C104 178.3(5) . . . . ?
C93 C92 C94 C95 178.3(4) . . . . ?
C93 C92 C94 C96 -3.2(7) . . . . ?
C93 C92 C100 C101 -177.0(5) . . . . ?
C93 C92 C100 C102 6.2(8) . . . . ?
C94 C92 C93 O7 -79.9(7) . . . . ?
C94 C92 C93 O8 76.5(6) . . . . ?
C94 C92 C100 C101 -53.1(5) . . . . ?
C94 C92 C100 C102 130.0(5) . . . . ?
C94 C95 C97 C99 -1.2(7) . . . . ?
C94 C96 C98 N6 177.5(4) . . . . ?
C94 C96 C98 C99 -2.9(7) . . . . ?
C95 C91 C101 C100 54.7(6) . . . . ?
C95 C91 C101 C103 -125.1(6) . . . . ?
C95 C94 C96 C98 -0.6(7) . . . . ?
C95 C97 C99 C98 -2.5(7) . . . . ?
C96 C94 C95 C91 -176.8(4) . . . . ?
C96 C94 C95 C97 2.7(7) . . . . ?
C96 C98 C99 C97 4.6(7) . . . . ?
C98 N6 C1 O5 -0.2(8) . . . . ?
C98 N6 C1 C2 177.3(5) . . . . ?
C100 C92 C93 O7 41.6(8) . . . . ?
C100 C92 C93 O8 -162.0(5) . . . . ?
C100 C92 C94 C95 52.0(5) . . . . ?
C100 C92 C94 C96 -129.5(5) . . . . ?
C100 C101 C103 C105 1.3(8) . . . . ?
C100 C102 C104 N4 179.5(5) . . . . ?
C100 C102 C104 C105 1.2(8) . . . . ?
C101 C91 C95 C94 -55.7(6) . . . . ?
C101 C91 C95 C97 124.8(5) . . . . ?
C101 C100 C102 C104 1.6(8) . . . . ?
C101 C103 C105 C104 1.5(9) . . . . ?
C102 C100 C101 C91 177.3(5) . . . . ?
C102 C100 C101 C103 -2.9(8) . . . . ?
C102 C104 C105 C103 -2.9(8) . . . . ?
C104 N4 C29 O4 -2.7(10) . . . . ?
C104 N4 C29 C30 178.1(5) . . . . ?
C106 N3 C78 O2 7.8(8) . . . . ?
C106 N3 C78 C77 -170.9(4) . . . . ?
C106 C107 C108 C110 -0.9(7) . . . . ?
C106 C109 C111 C110 2.6(7) . . . . ?
C106 C109 C111 C113 178.7(4) . . . . ?
C107 C106 C109 C111 -1.6(7) . . . . ?
C107 C108 C110 C111 2.0(7) . . . . ?
C107 C108 C110 C112 -175.6(4) . . . . ?
C108 C110 C111 C109 -2.9(7) . . . . ?
C108 C110 C111 C113 -179.4(5) . . . . ?
C108 C110 C112 C115 -125.7(5) . . . . ?
C108 C110 C112 C121 120.9(5) . . . . ?
C109 C106 C107 C108 0.7(7) . . . . ?
C109 C111 C113 C114 4.2(7) . . . . ?
C109 C111 C113 C116 130.6(5) . . . . ?
C109 C111 C113 C122 -119.4(5) . . . . ?
C110 C111 C113 C114 -179.5(5) . . . . ?
C110 C111 C113 C116 -53.1(5) . . . . ?
C110 C111 C113 C122 56.8(5) . . . . ?
C110 C112 C115 C116 -57.0(5) . . . . ?
C110 C112 C115 C117 123.2(5) . . . . ?
C110 C112 C121 C122 57.2(6) . . . . ?
C110 C112 C121 C123 -120.5(6) . . . . ?
C111 C110 C112 C115 56.5(5) . . . . ?
C111 C110 C112 C121 -56.9(5) . . . . ?
C111 C113 C114 O9 -169.3(6) . . . . ?
C111 C113 C114 O10 44.0(8) . . . . ?
C111 C113 C116 C115 53.1(5) . . . . ?
C111 C113 C116 C118 -126.2(5) . . . . ?
C111 C113 C122 C121 -56.5(6) . . . . ?
C111 C113 C122 C124 121.6(6) . . . . ?
C112 C110 C111 C109 174.9(4) . . . . ?
C112 C110 C111 C113 -1.5(6) . . . . ?
C112 C115 C116 C113 1.1(6) . . . . ?
C112 C115 C116 C118 -179.5(4) . . . . ?
C112 C115 C117 C119 178.5(5) . . . . ?
C112 C121 C122 C113 0.9(7) . . . . ?
C112 C121 C122 C124 -177.4(5) . . . . ?
C112 C121 C123 C125 176.8(6) . . . . ?
C113 C116 C118 C120 179.8(5) . . . . ?
C113 C122 C124 C126 -179.4(5) . . . . ?
C114 C113 C116 C115 -178.6(4) . . . . ?
C114 C113 C116 C118 2.1(7) . . . . ?
C114 C113 C122 C121 177.8(5) . . . . ?
C114 C113 C122 C124 -4.1(8) . . . . ?
C115 C112 C121 C122 -55.1(6) . . . . ?
C115 C112 C121 C123 127.2(6) . . . . ?
C115 C116 C118 C120 0.6(7) . . . . ?
C115 C117 C119 C120 1.5(8) . . . . ?
C116 C113 C114 O9 68.4(7) . . . . ?
C116 C113 C114 O10 -78.3(8) . . . . ?
C116 C113 C122 C121 53.3(6) . . . . ?
C116 C113 C122 C124 -128.6(6) . . . . ?
C116 C115 C117 C119 -1.3(8) . . . . ?
C116 C118 C120 N2 179.7(5) . . . . ?
C116 C118 C120 C119 -0.3(8) . . . . ?
C117 C115 C116 C113 -179.1(4) . . . . ?
C117 C115 C116 C118 0.3(7) . . . . ?
C117 C119 C120 N2 179.2(5) . . . . ?
C117 C119 C120 C118 -0.7(7) . . . . ?
C120 N2 C24 O3 -0.7(8) . . . . ?
C120 N2 C24 C21 -178.5(5) . . . . ?
C121 C112 C115 C116 54.8(5) . . . . ?
C121 C112 C115 C117 -125.0(5) . . . . ?
C121 C122 C124 C126 -1.4(9) . . . . ?
C121 C123 C125 C126 2.0(9) . . . . ?
C122 C113 C114 O9 -51.9(8) . . . . ?
C122 C113 C114 O10 161.4(7) . . . . ?
C122 C113 C116 C115 -54.0(5) . . . . ?
C122 C113 C116 C118 126.7(5) . . . . ?
C122 C121 C123 C125 -0.7(8) . . . . ?
C122 C124 C126 C125 2.7(8) . . . . ?
C122 C124 C126 N1 -178.6(5) . . . . ?
C123 C121 C122 C113 178.7(5) . . . . ?
C123 C121 C122 C124 0.5(9) . . . . ?
C123 C125 C126 C124 -2.9(9) . . . . ?
C123 C125 C126 N1 178.5(5) . . . . ?
C124 C126 N1 C50 -161.8(6) . . . . ?
C125 C126 N1 C50 16.9(10) . . . . ?
O1 C50 N1 C126 -7.7(12) . . . . ?
C7 C4 C9 C11 -178.6(8) . . . . ?
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 -0.873 -0.397 -0.784 11572.2 3473.8 '72 C4H8O2'
