#------------------------------------------------------------------------------
#$Date: 2026-06-24 01:19:06 +0200 (Wed 24 de Jun de 2026) $
#$Revision: 306629 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721156.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_7721156
loop_
_publ_author_name
'Trifonov, Alexander A.'
'Félix, Gautier'
'Lyubov, Dmitry'
'Kallio, Max'
'Vieru, Veacheslav'
'Zakaria, Hamza'
'Vologzhanina, Anna V.'
'Aysin, Rinat R.'
'Larionova, Joulia'
'Guari, Yannick'
_publ_section_title
;
 Stepwise C−H bond activations and assembly of binuclear Ln3+
 species coordinated by hexaanionic anti-η5:η5-dibenzopentalene-bridged
 bis(carbazolyl) framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01110A
_journal_year                    2026
_chemical_formula_moiety         'C88 H92 N2 O4 Y2, 2(C7 H8)'
_chemical_formula_sum            'C102 H108 N2 O4 Y2'
_chemical_formula_weight         1603.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-31 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.143(8)
_cell_angle_beta                 102.357(8)
_cell_angle_gamma                96.714(9)
_cell_formula_units_Z            1
_cell_length_a                   11.782(3)
_cell_length_b                   13.443(4)
_cell_length_c                   16.020(5)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.41
_cell_volume                     2338.4(12)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1451
_diffrn_reflns_av_unetI/netI     0.2785
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33425
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.042
_diffrn_reflns_theta_min         1.755
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.3813
_exptl_absorpt_correction_T_min  0.2572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.6745.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         14235
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.2831
_refine_ls_R_factor_gt           0.0956
_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)+(0.0280P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             14235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01110a2.cif
_cod_data_source_block           at228b
_cod_database_code               7721156
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.975
_shelx_estimated_absorpt_t_min   0.821
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.02
 C13-C16 \\sim C13-C16A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C45-C50 \\sim C45A-C50A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
3. Others
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C45(0.5) C46(0.5)
 H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5)
 H50(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C14A(0.5) H14D(0.5) H14E(0.5)
 H14F(0.5) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C16A(0.5) H16D(0.5)
 H16E(0.5) H16F(0.5) C46A(0.5) H46A(0.5) C45A(0.5) C50A(0.5) H50A(0.5)
 C47A(0.5) H47A(0.5) C49A(0.5) H49A(0.5) C48A(0.5) H48A(0.5) C51A(0.5)
 H51D(0.5) H51E(0.5) H51F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C25(H25), C26(H26), C27(H27), C28(H28),
 C33(H33), C34(H34), C35(H35), C36(H36), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C46A(H46A), C50A(H50A), C47A(H47A), C49A(H49A), C48A(H48A)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C),
 C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C51A(H51D,
 H51E,H51F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Y1 Y 0.68393(5) 0.54526(5) 0.13078(4) 0.0318(2) Uani 1 1 d . . . . .
O1 O 0.6060(3) 0.6898(3) 0.2032(2) 0.0343(10) Uani 1 1 d . . . . .
N1 N 0.6189(4) 0.4591(3) 0.2230(3) 0.0288(12) Uani 1 1 d . . . . .
C1 C 0.5257(5) 0.3745(4) 0.1890(4) 0.0300(14) Uani 1 1 d . . . . .
O2 O 0.8361(3) 0.4465(3) 0.1384(3) 0.0388(11) Uani 1 1 d . . . . .
C2 C 0.4634(5) 0.3283(4) 0.0987(4) 0.0264(14) Uani 1 1 d . . . . .
C3 C 0.3772(5) 0.2407(4) 0.0782(4) 0.0322(15) Uani 1 1 d . . . . .
H3 H 0.334790 0.207763 0.017030 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3480(5) 0.1963(4) 0.1445(4) 0.0343(15) Uani 1 1 d . . . . .
C5 C 0.4118(5) 0.2444(4) 0.2326(4) 0.0325(15) Uani 1 1 d . . . . .
H5 H 0.394746 0.216245 0.277685 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5004(5) 0.3330(4) 0.2575(4) 0.0322(15) Uani 1 1 d . . . . .
C7 C 0.5852(5) 0.3979(5) 0.3389(4) 0.0323(15) Uani 1 1 d . . . . .
C8 C 0.6146(5) 0.4008(5) 0.4295(4) 0.0362(16) Uani 1 1 d . . . . .
H8 H 0.567140 0.353392 0.448221 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7108(6) 0.4708(5) 0.4922(4) 0.0374(16) Uani 1 1 d . . . . .
C10 C 0.7805(5) 0.5410(5) 0.4635(4) 0.0404(16) Uani 1 1 d . . . . .
H10 H 0.847674 0.588229 0.505863 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7535(5) 0.5432(4) 0.3742(4) 0.0342(15) Uani 1 1 d . . . . .
C12 C 0.6568(5) 0.4727(4) 0.3131(4) 0.0304(14) Uani 1 1 d . . . . .
C13 C 0.2504(5) 0.0967(5) 0.1177(4) 0.0420(17) Uani 1 1 d D . . . .
C14 C 0.3046(11) 0.0066(9) 0.1302(9) 0.044(4) Uiso 0.5 1 d D . P A 1
H14A H 0.366000 0.029723 0.187209 0.066 Uiso 0.5 1 calc R U P A 1
H14B H 0.339953 -0.020824 0.080456 0.066 Uiso 0.5 1 calc R U P A 1
H14C H 0.243720 -0.048986 0.131364 0.066 Uiso 0.5 1 calc R U P A 1
C15 C 0.1374(12) 0.1321(13) 0.1304(13) 0.082(5) Uiso 0.5 1 d D . P A 2
H15A H 0.074414 0.070314 0.113821 0.124 Uiso 0.5 1 calc R U P A 2
H15B H 0.115514 0.175982 0.092045 0.124 Uiso 0.5 1 calc R U P A 2
H15C H 0.148475 0.173133 0.193484 0.124 Uiso 0.5 1 calc R U P A 2
C16 C 0.1620(12) 0.0768(12) 0.0289(9) 0.061(4) Uiso 0.5 1 d D . P A 1
H16A H 0.202142 0.062773 -0.019557 0.091 Uiso 0.5 1 calc R U P A 1
H16B H 0.125696 0.139011 0.029987 0.091 Uiso 0.5 1 calc R U P A 1
H16C H 0.100485 0.015764 0.018670 0.091 Uiso 0.5 1 calc R U P A 1
C17 C 0.7458(6) 0.4730(5) 0.5907(4) 0.0472(18) Uani 1 1 d . . . . .
C18 C 0.6539(7) 0.4005(6) 0.6134(5) 0.080(3) Uani 1 1 d . . . . .
H18A H 0.577318 0.422762 0.602066 0.120 Uiso 1 1 calc R U . . .
H18B H 0.679915 0.405049 0.676905 0.120 Uiso 1 1 calc R U . . .
H18C H 0.646128 0.327603 0.575655 0.120 Uiso 1 1 calc R U . . .
C19 C 0.8647(6) 0.4367(6) 0.6102(5) 0.069(2) Uani 1 1 d . . . . .
H19A H 0.860240 0.368275 0.566041 0.104 Uiso 1 1 calc R U . . .
H19B H 0.882349 0.429896 0.670825 0.104 Uiso 1 1 calc R U . . .
H19C H 0.927382 0.488613 0.606358 0.104 Uiso 1 1 calc R U . . .
C20 C 0.7551(7) 0.5858(6) 0.6524(4) 0.075(2) Uani 1 1 d . . . . .
H20A H 0.821840 0.632326 0.647054 0.112 Uiso 1 1 calc R U . . .
H20B H 0.767605 0.585795 0.714861 0.112 Uiso 1 1 calc R U . . .
H20C H 0.681778 0.611051 0.634507 0.112 Uiso 1 1 calc R U . . .
C21 C 0.3855(5) 0.5486(4) 0.0477(4) 0.0274(14) Uani 1 1 d . . . . .
C22 C 0.4657(5) 0.4796(4) 0.0260(4) 0.0291(14) Uani 1 1 d . . . . .
C23 C 0.4984(5) 0.3810(4) 0.0334(4) 0.0273(14) Uani 1 1 d . . . . .
C24 C 0.5888(5) 0.3652(4) -0.0118(4) 0.0344(15) Uani 1 1 d . . . . .
C25 C 0.6523(5) 0.2799(5) -0.0270(4) 0.0391(16) Uani 1 1 d . . . . .
H25 H 0.636657 0.222714 -0.004548 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7369(5) 0.2823(5) -0.0749(4) 0.0437(17) Uani 1 1 d . . . . .
H26 H 0.779018 0.225912 -0.085810 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7615(6) 0.3684(5) -0.1081(4) 0.0454(18) Uani 1 1 d . . . . .
H27 H 0.820504 0.367985 -0.140370 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7040(5) 0.4504(5) -0.0954(4) 0.0390(16) Uani 1 1 d . . . . .
H28 H 0.722857 0.506830 -0.117996 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8221(5) 0.6122(4) 0.3408(4) 0.0364(16) Uani 1 1 d . . . . .
C30 C 0.8691(5) 0.6605(5) 0.3025(4) 0.0379(16) Uani 1 1 d . . . . .
C31 C 0.9186(5) 0.7166(5) 0.2464(4) 0.0379(16) Uani 1 1 d . . . . .
C32 C 0.8512(5) 0.6874(4) 0.1554(4) 0.0380(16) Uani 1 1 d . . . . .
C33 C 0.8991(5) 0.7402(4) 0.1032(4) 0.0326(15) Uani 1 1 d . . . . .
H33 H 0.860969 0.722805 0.041096 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0015(6) 0.8178(5) 0.1400(4) 0.0418(17) Uani 1 1 d . . . . .
H34 H 1.029350 0.853783 0.102826 0.050 Uiso 1 1 calc R U . . .
C35 C 1.0629(6) 0.8433(5) 0.2284(5) 0.0462(18) Uani 1 1 d . . . . .
H35 H 1.133659 0.894803 0.251503 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0207(6) 0.7929(5) 0.2845(4) 0.0465(18) Uani 1 1 d . . . . .
H36 H 1.060536 0.810383 0.346337 0.056 Uiso 1 1 calc R U . . .
C37 C 0.5470(6) 0.6892(5) 0.2751(4) 0.0443(17) Uani 1 1 d . . . . .
H37A H 0.604323 0.687638 0.329594 0.053 Uiso 1 1 calc R U . . .
H37B H 0.482986 0.626548 0.255436 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4969(6) 0.7885(5) 0.2947(4) 0.0536(19) Uani 1 1 d . . . . .
H38A H 0.505695 0.819144 0.360006 0.064 Uiso 1 1 calc R U . . .
H38B H 0.412020 0.774447 0.262767 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5683(8) 0.8617(6) 0.2608(6) 0.081(3) Uani 1 1 d . . . . .
H39A H 0.515224 0.894538 0.224263 0.097 Uiso 1 1 calc R U . . .
H39B H 0.622943 0.918327 0.312005 0.097 Uiso 1 1 calc R U . . .
C40 C 0.6356(6) 0.7993(4) 0.2057(5) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.614943 0.804360 0.143940 0.065 Uiso 1 1 calc R U . . .
H40B H 0.721547 0.826144 0.232010 0.065 Uiso 1 1 calc R U . . .
C41 C 0.9507(5) 0.4662(5) 0.1198(4) 0.0491(19) Uani 1 1 d . . . . .
H41A H 1.005224 0.523582 0.170460 0.059 Uiso 1 1 calc R U . . .
H41B H 0.942099 0.487248 0.064574 0.059 Uiso 1 1 calc R U . . .
C42 C 0.9974(6) 0.3669(5) 0.1077(5) 0.0508(19) Uani 1 1 d . . . . .
H42A H 1.083046 0.381717 0.137585 0.061 Uiso 1 1 calc R U . . .
H42B H 0.985391 0.329135 0.042952 0.061 Uiso 1 1 calc R U . . .
C43 C 0.9292(6) 0.3021(5) 0.1500(5) 0.061(2) Uani 1 1 d . . . . .
H43A H 0.983207 0.288144 0.200249 0.073 Uiso 1 1 calc R U . . .
H43B H 0.886943 0.233884 0.105165 0.073 Uiso 1 1 calc R U . . .
C44 C 0.8421(6) 0.3666(5) 0.1843(4) 0.0446(17) Uani 1 1 d . . . . .
H44A H 0.763387 0.321540 0.169951 0.053 Uiso 1 1 calc R U . . .
H44B H 0.869830 0.400222 0.250298 0.053 Uiso 1 1 calc R U . . .
C45 C 0.7735(14) 0.1242(11) 0.2501(11) 0.041(5) Uiso 0.5 1 d D . P B 1
C46 C 0.7955(15) 0.2193(11) 0.3166(11) 0.042(4) Uiso 0.5 1 d D . P B 1
H46 H 0.735732 0.260782 0.320519 0.051 Uiso 0.5 1 calc R U P B 1
C47 C 0.9087(17) 0.2554(12) 0.3798(11) 0.067(6) Uiso 0.5 1 d D . P B 1
H47 H 0.925282 0.321661 0.425393 0.080 Uiso 0.5 1 calc R U P B 1
C48 C 0.9893(17) 0.1967(13) 0.3744(11) 0.073(7) Uiso 0.5 1 d D . P B 1
H48 H 1.066471 0.223811 0.413408 0.087 Uiso 0.5 1 calc R U P B 1
C49 C 0.9660(19) 0.0970(16) 0.3142(15) 0.068(10) Uiso 0.5 1 d D . P B 1
H49 H 1.022305 0.052279 0.318226 0.082 Uiso 0.5 1 calc R U P B 1
C50 C 0.8646(17) 0.0627(16) 0.2502(15) 0.055(9) Uiso 0.5 1 d D . P B 1
H50 H 0.852779 -0.002963 0.204468 0.066 Uiso 0.5 1 calc R U P B 1
C51 C 0.6483(17) 0.0900(13) 0.1829(12) 0.067(5) Uiso 0.5 1 d . . P B 1
H51A H 0.587735 0.094610 0.216625 0.100 Uiso 0.5 1 calc R U P B 1
H51B H 0.638964 0.017203 0.144435 0.100 Uiso 0.5 1 calc R U P B 1
H51C H 0.639455 0.136665 0.145566 0.100 Uiso 0.5 1 calc R U P B 1
C14A C 0.2866(13) 0.0329(11) 0.1791(10) 0.063(4) Uiso 0.5 1 d D . P A 2
H14D H 0.233373 -0.035907 0.156795 0.094 Uiso 0.5 1 calc R U P A 2
H14E H 0.282015 0.070206 0.239864 0.094 Uiso 0.5 1 calc R U P A 2
H14F H 0.367910 0.022683 0.180530 0.094 Uiso 0.5 1 calc R U P A 2
C15A C 0.1674(11) 0.1149(10) 0.1832(9) 0.043(3) Uiso 0.5 1 d D . P A 1
H15D H 0.099134 0.056766 0.160950 0.064 Uiso 0.5 1 calc R U P A 1
H15E H 0.140022 0.181571 0.186158 0.064 Uiso 0.5 1 calc R U P A 1
H15F H 0.211343 0.117696 0.243397 0.064 Uiso 0.5 1 calc R U P A 1
C16A C 0.2330(14) 0.0302(11) 0.0213(9) 0.067(5) Uiso 0.5 1 d D . P A 2
H16D H 0.306864 0.006779 0.013613 0.101 Uiso 0.5 1 calc R U P A 2
H16E H 0.210533 0.072094 -0.018682 0.101 Uiso 0.5 1 calc R U P A 2
H16F H 0.170284 -0.031379 0.006459 0.101 Uiso 0.5 1 calc R U P A 2
C46A C 0.7477(15) 0.1953(12) 0.2868(11) 0.062(5) Uiso 0.5 1 d D . P C 2
H46A H 0.681159 0.229071 0.282886 0.074 Uiso 0.5 1 calc R U P C 2
C45A C 0.7425(16) 0.1032(12) 0.2225(12) 0.047(5) Uiso 0.5 1 d D . P C 2
C50A C 0.8427(17) 0.0550(14) 0.2357(14) 0.047(8) Uiso 0.5 1 d D . P C 2
H50A H 0.841014 -0.012251 0.195252 0.056 Uiso 0.5 1 calc R U P C 2
C47A C 0.8506(16) 0.2433(12) 0.3602(11) 0.052(4) Uiso 0.5 1 d D . P C 2
H47A H 0.853987 0.310688 0.401250 0.062 Uiso 0.5 1 calc R U P C 2
C49A C 0.9399(19) 0.1009(15) 0.3034(14) 0.061(9) Uiso 0.5 1 d D . P C 2
H49A H 1.008764 0.070281 0.305622 0.073 Uiso 0.5 1 calc R U P C 2
C48A C 0.9411(18) 0.1937(14) 0.3710(13) 0.078(7) Uiso 0.5 1 d D . P C 2
H48A H 1.005282 0.220469 0.423399 0.094 Uiso 0.5 1 calc R U P C 2
C51A C 0.6481(17) 0.0559(14) 0.1447(13) 0.077(6) Uiso 0.5 1 d . . P C 2
H51D H 0.617478 -0.016039 0.142454 0.115 Uiso 0.5 1 calc R U P C 2
H51E H 0.676498 0.053702 0.091090 0.115 Uiso 0.5 1 calc R U P C 2
H51F H 0.584932 0.097195 0.146456 0.115 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Y Y -2.7962 3.5667 '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
O1 Y1 C21 122.20(15) . 2_665 ?
O1 Y1 C22 83.69(16) . . ?
O1 Y1 C22 91.58(16) . 2_665 ?
O1 Y1 C23 108.29(15) . . ?
O1 Y1 C24 133.77(16) . . ?
O1 Y1 C30 74.59(15) . . ?
O1 Y1 C32 81.32(16) . . ?
N1 Y1 O1 87.12(14) . . ?
N1 Y1 O2 84.66(14) . . ?
N1 Y1 C21 118.65(15) . 2_665 ?
N1 Y1 C22 116.87(15) . 2_665 ?
N1 Y1 C22 85.79(16) . . ?
N1 Y1 C23 69.05(15) . . ?
N1 Y1 C24 88.56(16) . . ?
N1 Y1 C30 81.34(16) . . ?
N1 Y1 C32 133.57(19) . . ?
O2 Y1 O1 147.49(14) . . ?
O2 Y1 C21 89.06(15) . 2_665 ?
O2 Y1 C22 126.81(16) . . ?
O2 Y1 C22 120.12(15) . 2_665 ?
O2 Y1 C23 97.96(15) . . ?
O2 Y1 C24 77.45(16) . . ?
O2 Y1 C30 73.10(15) . . ?
O2 Y1 C32 81.82(17) . . ?
C21 Y1 C23 51.57(15) 2_665 . ?
C21 Y1 C24 31.16(15) 2_665 . ?
C21 Y1 C30 152.34(16) 2_665 . ?
C22 Y1 C21 31.07(16) 2_665 2_665 ?
C22 Y1 C21 51.75(17) . 2_665 ?
C22 Y1 C22 31.70(19) . 2_665 ?
C22 Y1 C23 31.09(16) . . ?
C22 Y1 C23 51.79(16) 2_665 . ?
C22 Y1 C24 50.66(18) 2_665 . ?
C22 Y1 C24 50.08(18) . . ?
C22 Y1 C30 155.18(16) . . ?
C22 Y1 C30 157.00(17) 2_665 . ?
C23 Y1 C30 149.87(16) . . ?
C24 Y1 C23 29.82(15) . . ?
C24 Y1 C30 149.57(17) . . ?
C32 Y1 C21 105.35(18) . 2_665 ?
C32 Y1 C22 136.50(19) . . ?
C32 Y1 C22 108.31(18) . 2_665 ?
C32 Y1 C23 156.84(18) . . ?
C32 Y1 C24 130.56(18) . . ?
C32 Y1 C30 52.23(18) . . ?
C37 O1 Y1 123.1(3) . . ?
C40 O1 Y1 127.2(3) . . ?
C40 O1 C37 107.4(4) . . ?
C1 N1 Y1 121.3(4) . . ?
C12 N1 Y1 132.6(4) . . ?
C12 N1 C1 106.1(4) . . ?
N1 C1 C2 126.3(5) . . ?
N1 C1 C6 112.0(5) . . ?
C2 C1 C6 121.6(5) . . ?
C41 O2 Y1 128.8(4) . . ?
C41 O2 C44 106.2(5) . . ?
C44 O2 Y1 123.6(3) . . ?
C1 C2 C23 116.1(5) . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 C23 126.7(5) . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.3(5) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C13 121.3(5) . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C13 121.3(5) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 104.9(5) . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 136.5(5) . . ?
C6 C7 C12 105.8(5) . . ?
C8 C7 C6 136.3(5) . . ?
C8 C7 C12 117.8(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 118.6(5) . . ?
C8 C9 C17 122.4(5) . . ?
C10 C9 C17 119.1(6) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(6) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C29 124.5(5) . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 C29 117.2(5) . . ?
N1 C12 C7 111.1(5) . . ?
N1 C12 C11 127.3(5) . . ?
C11 C12 C7 121.5(5) . . ?
C4 C13 C15A 109.5(6) . . ?
C14 C13 C4 109.9(7) . . ?
C14 C13 C16 116.1(9) . . ?
C14 C13 C15A 105.7(8) . . ?
C15 C13 C4 108.1(8) . . ?
C15 C13 C14A 109.5(10) . . ?
C15 C13 C16A 109.8(10) . . ?
C16 C13 C4 114.3(7) . . ?
C16 C13 C15A 100.4(8) . . ?
C14A C13 C4 108.3(7) . . ?
C14A C13 C16A 109.4(9) . . ?
C16A C13 C4 111.6(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C18 112.6(6) . . ?
C9 C17 C19 109.5(5) . . ?
C9 C17 C20 109.3(5) . . ?
C19 C17 C18 108.0(6) . . ?
C19 C17 C20 110.3(6) . . ?
C20 C17 C18 107.1(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Y1 73.3(3) . 2_665 ?
C22 C21 C24 106.3(4) . 2_665 ?
C24 C21 Y1 76.8(3) 2_665 2_665 ?
C28 C21 Y1 116.8(4) 2_665 2_665 ?
C28 C21 C22 134.2(5) 2_665 . ?
C28 C21 C24 119.5(5) 2_665 2_665 ?
Y1 C22 Y1 148.30(19) . 2_665 ?
C21 C22 Y1 114.7(4) . . ?
C21 C22 Y1 75.6(3) . 2_665 ?
C21 C22 C22 107.9(6) . 2_665 ?
C21 C22 C23 142.8(5) . . ?
C22 C22 Y1 74.3(4) 2_665 . ?
C22 C22 Y1 74.0(4) 2_665 2_665 ?
C22 C22 C23 109.2(6) 2_665 . ?
C23 C22 Y1 112.2(4) . 2_665 ?
C23 C22 Y1 78.5(3) . . ?
C2 C23 Y1 107.2(3) . . ?
C22 C23 Y1 70.4(3) . . ?
C22 C23 C2 123.2(5) . . ?
C24 C23 Y1 74.7(3) . . ?
C24 C23 C2 129.1(5) . . ?
C24 C23 C22 105.7(5) . . ?
C21 C24 Y1 72.0(3) 2_665 . ?
C23 C24 Y1 75.5(3) . . ?
C23 C24 C21 110.8(5) . 2_665 ?
C23 C24 C25 130.0(5) . . ?
C25 C24 Y1 120.0(4) . . ?
C25 C24 C21 119.2(5) . 2_665 ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.9(5) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27 118.8 . . ?
C21 C28 H28 120.4 2_665 . ?
C27 C28 C21 119.2(5) . 2_665 ?
C27 C28 H28 120.4 . . ?
C30 C29 C11 171.2(6) . . ?
C29 C30 Y1 90.2(4) . . ?
C29 C30 C31 174.5(7) . . ?
C31 C30 Y1 84.3(4) . . ?
C32 C31 C30 114.7(5) . . ?
C36 C31 C30 120.0(6) . . ?
C36 C31 C32 125.2(6) . . ?
C31 C32 Y1 108.7(4) . . ?
C33 C32 Y1 137.1(5) . . ?
C33 C32 C31 114.1(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(6) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(6) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.7(6) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 117.5(6) . . ?
C31 C36 H36 121.3 . . ?
C35 C36 H36 121.3 . . ?
O1 C37 H37A 110.4 . . ?
O1 C37 H37B 110.4 . . ?
O1 C37 C38 106.7(5) . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
C37 C38 C39 104.7(5) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C38 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C40 C39 C38 107.9(6) . . ?
C40 C39 H39A 110.1 . . ?
C40 C39 H39B 110.1 . . ?
O1 C40 C39 108.0(5) . . ?
O1 C40 H40A 110.1 . . ?
O1 C40 H40B 110.1 . . ?
C39 C40 H40A 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O2 C41 H41A 110.3 . . ?
O2 C41 H41B 110.3 . . ?
O2 C41 C42 107.2(5) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C41 C42 C43 105.9(5) . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 H42A 110.6 . . ?
C43 C42 H42B 110.6 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
C42 C43 C44 106.1(5) . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
O2 C44 C43 105.6(5) . . ?
O2 C44 H44A 110.6 . . ?
O2 C44 H44B 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C46 C45 C50 117.7(15) . . ?
C46 C45 C51 116.9(13) . . ?
C50 C45 C51 125.3(14) . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(13) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.5(13) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.0 . . ?
C47 C48 C49 122.0(18) . . ?
C49 C48 H48 119.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(18) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(15) . . ?
C49 C50 H50 119.9 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C45A C46A H46A 119.0 . . ?
C45A C46A C47A 122.1(14) . . ?
C47A C46A H46A 119.0 . . ?
C46A C45A C50A 115.5(16) . . ?
C46A C45A C51A 125.0(17) . . ?
C51A C45A C50A 119.4(15) . . ?
C45A C50A H50A 118.8 . . ?
C49A C50A C45A 122.3(14) . . ?
C49A C50A H50A 118.8 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A C46A 120.0(14) . . ?
C48A C47A H47A 120.0 . . ?
C50A C49A H49A 119.6 . . ?
C50A C49A C48A 120.7(17) . . ?
C48A C49A H49A 119.6 . . ?
C47A C48A C49A 118.6(19) . . ?
C47A C48A H48A 120.7 . . ?
C49A C48A H48A 120.7 . . ?
C45A C51A H51D 109.5 . . ?
C45A C51A H51E 109.5 . . ?
C45A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 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
Y1 O1 2.363(4) . ?
Y1 N1 2.310(4) . ?
Y1 O2 2.355(4) . ?
Y1 C21 2.680(5) 2_665 ?
Y1 C22 2.652(6) 2_665 ?
Y1 C22 2.647(6) . ?
Y1 C23 2.754(5) . ?
Y1 C24 2.744(6) . ?
Y1 C30 3.000(6) . ?
Y1 C32 2.462(6) . ?
O1 C37 1.468(6) . ?
O1 C40 1.460(6) . ?
N1 C1 1.379(6) . ?
N1 C12 1.370(6) . ?
C1 C2 1.399(7) . ?
C1 C6 1.429(7) . ?
O2 C41 1.454(6) . ?
O2 C44 1.460(6) . ?
C2 C3 1.375(7) . ?
C2 C23 1.514(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.437(7) . ?
C4 C5 1.378(7) . ?
C4 C13 1.552(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(7) . ?
C6 C7 1.437(8) . ?
C7 C8 1.406(7) . ?
C7 C12 1.441(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(8) . ?
C9 C10 1.413(7) . ?
C9 C17 1.535(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(7) . ?
C11 C12 1.382(8) . ?
C11 C29 1.445(7) . ?
C13 C14 1.475(11) . ?
C13 C15 1.500(13) . ?
C13 C16 1.506(12) . ?
C13 C14A 1.503(12) . ?
C13 C15A 1.572(11) . ?
C13 C16A 1.510(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.540(9) . ?
C17 C19 1.535(9) . ?
C17 C20 1.539(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.428(7) . ?
C21 C24 1.458(7) 2_665 ?
C21 C28 1.429(7) 2_665 ?
C22 C22 1.447(9) 2_665 ?
C22 C23 1.451(7) . ?
C23 C24 1.415(7) . ?
C24 C25 1.435(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.428(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.351(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.177(7) . ?
C30 C31 1.490(8) . ?
C31 C32 1.422(8) . ?
C31 C36 1.385(8) . ?
C32 C33 1.400(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(8) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.468(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.482(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.504(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.514(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.372(16) . ?
C45 C50 1.430(14) . ?
C45 C51 1.56(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.427(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.305(18) . ?
C48 H48 0.9500 . ?
C48 C49 1.372(14) . ?
C49 H49 0.9500 . ?
C49 C50 1.332(18) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.358(16) . ?
C46A C47A 1.433(19) . ?
C45A C50A 1.417(14) . ?
C45A C51A 1.41(2) . ?
C50A H50A 0.9500 . ?
C50A C49A 1.342(18) . ?
C47A H47A 0.9500 . ?
C47A C48A 1.328(18) . ?
C49A H49A 0.9500 . ?
C49A C48A 1.402(14) . ?
C48A H48A 0.9500 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C37 C38 -172.8(4) . . . . ?
Y1 O1 C40 C39 -178.3(5) . . . . ?
Y1 N1 C1 C2 2.6(8) . . . . ?
Y1 N1 C1 C6 179.8(3) . . . . ?
Y1 N1 C12 C7 179.7(4) . . . . ?
Y1 N1 C12 C11 -3.4(9) . . . . ?
Y1 O2 C41 C42 -163.4(4) . . . . ?
Y1 O2 C44 C43 163.7(4) . . . . ?
Y1 C21 C22 Y1 148.1(3) 2_665 . . . ?
Y1 C21 C22 C22 67.5(5) 2_665 . . 2_665 ?
Y1 C21 C22 C23 -107.9(8) 2_665 . . . ?
Y1 C22 C23 Y1 148.8(3) 2_665 . . . ?
Y1 C22 C23 C2 -113.1(5) 2_665 . . . ?
Y1 C22 C23 C2 98.1(5) . . . . ?
Y1 C22 C23 C24 -67.0(4) . . . . ?
Y1 C22 C23 C24 81.8(5) 2_665 . . . ?
Y1 C23 C24 C21 -63.9(4) . . . 2_665 ?
Y1 C23 C24 C25 117.2(6) . . . . ?
Y1 C24 C25 C26 -84.7(6) . . . . ?
Y1 C30 C31 C32 2.5(5) . . . . ?
Y1 C30 C31 C36 -179.4(5) . . . . ?
Y1 C32 C33 C34 -177.6(4) . . . . ?
O1 C37 C38 C39 -21.8(7) . . . . ?
N1 C1 C2 C3 176.5(5) . . . . ?
N1 C1 C2 C23 -3.6(9) . . . . ?
N1 C1 C6 C5 -177.2(5) . . . . ?
N1 C1 C6 C7 0.0(7) . . . . ?
C1 N1 C12 C7 -1.7(6) . . . . ?
C1 N1 C12 C11 175.2(6) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C1 C2 C23 Y1 2.5(6) . . . . ?
C1 C2 C23 C22 -74.9(7) . . . . ?
C1 C2 C23 C24 86.5(7) . . . . ?
C1 C6 C7 C8 -177.5(7) . . . . ?
C1 C6 C7 C12 -1.0(6) . . . . ?
O2 C41 C42 C43 -18.9(7) . . . . ?
C2 C1 C6 C5 0.1(9) . . . . ?
C2 C1 C6 C7 177.4(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 C13 -179.6(5) . . . . ?
C2 C23 C24 Y1 -99.9(6) . . . . ?
C2 C23 C24 C21 -163.8(5) . . . 2_665 ?
C2 C23 C24 C25 17.3(10) . . . . ?
C3 C2 C23 Y1 -177.7(5) . . . . ?
C3 C2 C23 C22 104.9(7) . . . . ?
C3 C2 C23 C24 -93.7(8) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C3 C4 C13 C14 110.6(8) . . . . ?
C3 C4 C13 C15 -95.9(10) . . . . ?
C3 C4 C13 C16 -22.0(10) . . . . ?
C3 C4 C13 C14A 145.5(8) . . . . ?
C3 C4 C13 C15A -133.8(8) . . . . ?
C3 C4 C13 C16A 25.0(10) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C4 C5 C6 C7 -176.4(6) . . . . ?
C5 C4 C13 C14 -68.0(9) . . . . ?
C5 C4 C13 C15 85.5(10) . . . . ?
C5 C4 C13 C16 159.4(8) . . . . ?
C5 C4 C13 C14A -33.1(10) . . . . ?
C5 C4 C13 C15A 47.7(9) . . . . ?
C5 C4 C13 C16A -153.6(8) . . . . ?
C5 C6 C7 C8 -1.0(13) . . . . ?
C5 C6 C7 C12 175.5(7) . . . . ?
C6 C1 C2 C3 -0.4(8) . . . . ?
C6 C1 C2 C23 179.4(5) . . . . ?
C6 C7 C8 C9 174.4(6) . . . . ?
C6 C7 C12 N1 1.8(7) . . . . ?
C6 C7 C12 C11 -175.3(5) . . . . ?
C7 C8 C9 C10 0.2(9) . . . . ?
C7 C8 C9 C17 -178.5(6) . . . . ?
C8 C7 C12 N1 179.0(5) . . . . ?
C8 C7 C12 C11 1.9(9) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C8 C9 C17 C18 -7.5(9) . . . . ?
C8 C9 C17 C19 112.6(7) . . . . ?
C8 C9 C17 C20 -126.4(7) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C9 C10 C11 C29 -179.3(6) . . . . ?
C10 C9 C17 C18 173.9(6) . . . . ?
C10 C9 C17 C19 -66.0(8) . . . . ?
C10 C9 C17 C20 55.0(8) . . . . ?
C10 C11 C12 N1 -177.1(5) . . . . ?
C10 C11 C12 C7 -0.5(9) . . . . ?
C12 N1 C1 C2 -176.2(6) . . . . ?
C12 N1 C1 C6 1.0(6) . . . . ?
C12 C7 C8 C9 -1.7(9) . . . . ?
C13 C4 C5 C6 179.2(5) . . . . ?
C17 C9 C10 C11 -180.0(6) . . . . ?
C21 C22 C23 Y1 -115.9(8) . . . . ?
C21 C22 C23 C2 -17.8(11) . . . . ?
C21 C22 C23 C24 177.1(7) . . . . ?
C21 C24 C25 C26 0.4(8) 2_665 . . . ?
C22 C22 C23 Y1 68.7(5) 2_665 . . . ?
C22 C22 C23 C2 166.9(6) 2_665 . . . ?
C22 C22 C23 C24 1.7(8) 2_665 . . . ?
C22 C23 C24 Y1 64.0(4) . . . . ?
C22 C23 C24 C21 0.1(6) . . . 2_665 ?
C22 C23 C24 C25 -178.8(6) . . . . ?
C23 C2 C3 C4 -179.0(5) . . . . ?
C23 C24 C25 C26 179.2(6) . . . . ?
C24 C21 C22 Y1 -70.4(4) 2_665 . . 2_665 ?
C24 C21 C22 Y1 77.7(5) 2_665 . . . ?
C24 C21 C22 C22 -2.9(7) 2_665 . . 2_665 ?
C24 C21 C22 C23 -178.3(7) 2_665 . . . ?
C24 C25 C26 C27 0.5(9) . . . . ?
C25 C26 C27 C28 -0.5(10) . . . . ?
C26 C27 C28 C21 -0.5(9) . . . 2_665 ?
C28 C21 C22 Y1 111.5(7) 2_665 . . 2_665 ?
C28 C21 C22 Y1 -100.5(7) 2_665 . . . ?
C28 C21 C22 C22 179.0(6) 2_665 . . 2_665 ?
C28 C21 C22 C23 3.6(13) 2_665 . . . ?
C29 C11 C12 N1 1.2(9) . . . . ?
C29 C11 C12 C7 177.8(5) . . . . ?
C30 C31 C32 Y1 -3.2(6) . . . . ?
C30 C31 C32 C33 -179.6(5) . . . . ?
C30 C31 C36 C35 -179.8(5) . . . . ?
C31 C32 C33 C34 -2.7(8) . . . . ?
C32 C31 C36 C35 -1.9(10) . . . . ?
C32 C33 C34 C35 2.6(9) . . . . ?
C33 C34 C35 C36 -1.9(10) . . . . ?
C34 C35 C36 C31 1.5(9) . . . . ?
C36 C31 C32 Y1 178.8(5) . . . . ?
C36 C31 C32 C33 2.5(9) . . . . ?
C37 O1 C40 C39 -15.0(7) . . . . ?
C37 C38 C39 C40 12.7(8) . . . . ?
C38 C39 C40 O1 1.1(9) . . . . ?
C40 O1 C37 C38 23.1(6) . . . . ?
C41 O2 C44 C43 -28.9(6) . . . . ?
C41 C42 C43 C44 1.1(7) . . . . ?
C42 C43 C44 O2 16.9(7) . . . . ?
C44 O2 C41 C42 30.1(6) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C45 C50 C49 1(3) . . . . ?
C46 C47 C48 C49 -5(3) . . . . ?
C47 C48 C49 C50 10(4) . . . . ?
C48 C49 C50 C45 -7(4) . . . . ?
C50 C45 C46 C47 3(2) . . . . ?
C51 C45 C46 C47 -179.6(14) . . . . ?
C51 C45 C50 C49 -176(2) . . . . ?
C46A C45A C50A C49A -5(3) . . . . ?
C46A C47A C48A C49A 8(3) . . . . ?
C45A C46A C47A C48A -5(2) . . . . ?
C45A C50A C49A C48A 8(4) . . . . ?
C50A C49A C48A C47A -9(3) . . . . ?
C47A C46A C45A C50A 3(2) . . . . ?
C47A C46A C45A C51A -174.7(16) . . . . ?
C51A C45A C50A C49A 173(2) . . . . ?
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 0.049 0.000 0.500 394.0 134.6 ?
