#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713594.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_7713594
loop_
_publ_author_name
'Guo, Dianjun'
'Rajeshkumar, Thayalan'
'Zhu, Shan'
'Yuan, Qingbing'
'Hong, Dongjing'
'Zhou, Shuangliu'
'Zhu, Xiancui'
'Maron, Laurent'
'Wang, Shaowu'
_publ_section_title
;
 Aryl C--H bond functionalization with diphenyldiazomethane induced by
 rare-earth metal alkyl complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01714A
_journal_year                    2023
_chemical_formula_moiety         'C69 H59 N6 O Y'
_chemical_formula_sum            'C69 H59 N6 O Y'
_chemical_formula_weight         1077.13
_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             2022-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                98.03(5)
_cell_angle_beta                 94.36(5)
_cell_angle_gamma                116.15(5)
_cell_formula_units_Z            2
_cell_length_a                   14.43(7)
_cell_length_b                   16.35(7)
_cell_length_c                   17.84(8)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.60
_cell_measurement_theta_min      2.50
_cell_volume                     3696(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_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  0.1406
_diffrn_reflns_av_unetI/netI     0.2286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41043
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         1.414
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5073
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1047 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.6805.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         16609
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0690
_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)+(0.0614P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6462
_reflns_number_total             16609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           2a
_cod_original_cell_volume        3698(28)
_cod_database_code               7713594
_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   0.852
_shelx_estimated_absorpt_t_min   0.839
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C38(H38A,H38B), C37(H37A,H37B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C00I(H00I), C2(H2), C00T(H00T), C3(H3), C55(H55), C31(H31),
 C00Y(H00Y), C1(H1), C56(H56), C42(H42), C29(H29), C28(H28), C25(H25), C7(H7),
 C58(H58), C61(H61), C17(H17), C13(H13), C57(H57), C15(H15), C11(H11), C43(H43),
  C52(H52), C46(H46), C33(H33), C16(H16), C35(H35), C44(H44), C32(H32),
 C34(H34), C14(H14), C65(H65), C48(H48), C8(H8), C27(H27), C45(H45), C9(H9),
 C10(H10), C26(H26), C62(H62), C51(H51), C49(H49), C50(H50), C64(H64), C63(H63)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_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 0.75599(3) 0.66190(3) 0.26266(2) 0.04506(15) Uani 1 1 d . . . . .
O1 O 0.7286(2) 0.5979(2) 0.12567(15) 0.0575(8) Uani 1 1 d . . . . .
N5 N 0.6795(3) 0.5050(2) 0.26308(18) 0.0493(9) Uani 1 1 d . . . . .
N3 N 0.8706(2) 0.8585(2) 0.30677(17) 0.0427(8) Uani 1 1 d . . . . .
N2 N 0.7781(2) 0.7069(2) 0.39774(18) 0.0478(9) Uani 1 1 d . . . . .
N6 N 0.7547(3) 0.4867(2) 0.3038(2) 0.0538(9) Uani 1 1 d . . . . .
N4 N 0.5669(3) 0.6008(2) 0.24249(19) 0.0544(9) Uani 1 1 d . . . . .
H4 H 0.547326 0.643102 0.253642 0.065 Uiso 1 1 calc R U . . .
N1 N 0.9331(2) 0.7109(2) 0.24778(18) 0.0502(9) Uani 1 1 d . . . . .
C18 C 0.8735(3) 0.8441(3) 0.2276(2) 0.0444(10) Uani 1 1 d . . . . .
C21 C 0.7683(3) 0.8387(3) 0.3190(2) 0.0442(10) Uani 1 1 d . . . . .
C5 C 0.9722(3) 0.8550(3) 0.1939(2) 0.0466(11) Uani 1 1 d . . . . .
C20 C 0.7082(3) 0.8096(3) 0.2474(2) 0.0472(11) Uani 1 1 d . . . . .
H20 H 0.637290 0.803065 0.237246 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7371(3) 0.8406(3) 0.4008(2) 0.0459(11) Uani 1 1 d . . . . .
C4 C 1.0079(3) 0.7895(3) 0.2274(2) 0.0486(11) Uani 1 1 d . . . . .
C00F C 0.7795(3) 0.7871(3) 0.4424(2) 0.0435(11) Uani 1 1 d . . . . .
C54 C 0.5034(3) 0.4367(3) 0.1906(2) 0.0506(11) Uani 1 1 d . . . . .
C41 C 0.6147(3) 0.3938(3) 0.3733(2) 0.0541(12) Uani 1 1 d . . . . .
C00I C 0.8216(3) 0.6721(3) 0.4493(3) 0.0556(12) Uani 1 1 d . . . . .
H00I H 0.830233 0.618970 0.436813 0.067 Uiso 1 1 calc R U . . .
C12 C 0.9433(3) 0.8265(3) 0.1037(2) 0.0548(12) Uani 1 1 d . . . . .
C24 C 0.7772(3) 0.9416(3) 0.4451(3) 0.0518(11) Uani 1 1 d . . . . .
C30 C 0.6150(3) 0.7953(3) 0.3898(2) 0.0497(11) Uani 1 1 d . . . . .
C22 C 0.9619(3) 0.8922(3) 0.3680(2) 0.0511(11) Uani 1 1 d . . . . .
H22A H 0.953420 0.843684 0.395693 0.077 Uiso 1 1 calc R U . . .
H22B H 0.966693 0.945010 0.402539 0.077 Uiso 1 1 calc R U . . .
H22C H 1.024564 0.909735 0.345451 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7230(3) 0.4340(3) 0.3542(2) 0.0516(11) Uani 1 1 d . . . . .
C59 C 0.5965(3) 0.4310(3) 0.2157(2) 0.0521(11) Uani 1 1 d . . . . .
C53 C 0.4885(3) 0.5181(3) 0.2185(2) 0.0504(11) Uani 1 1 d . . . . .
C19 C 0.7734(3) 0.8135(3) 0.1909(2) 0.0472(11) Uani 1 1 d . . . . .
H19 H 0.753903 0.808714 0.136032 0.057 Uiso 1 1 calc R U . . .
C2 C 1.0916(4) 0.7148(3) 0.2720(3) 0.0618(13) Uani 1 1 d . . . . .
H2 H 1.143331 0.698582 0.287123 0.074 Uiso 1 1 calc R U . . .
C47 C 0.8009(4) 0.4127(3) 0.3964(3) 0.0587(12) Uani 1 1 d . . . . .
C00T C 0.8502(3) 0.7271(3) 0.5217(2) 0.0550(12) Uani 1 1 d . . . . .
H00T H 0.881315 0.718219 0.565375 0.066 Uiso 1 1 calc R U . . .
C60 C 0.3804(3) 0.5050(3) 0.2224(2) 0.0571(12) Uani 1 1 d . . . . .
C3 C 1.1054(3) 0.7938(3) 0.2425(2) 0.0630(13) Uani 1 1 d . . . . .
H3 H 1.168360 0.840354 0.234581 0.076 Uiso 1 1 calc R U . . .
C55 C 0.4218(3) 0.3611(3) 0.1380(2) 0.0629(13) Uani 1 1 d . . . . .
H55 H 0.362149 0.365698 0.120938 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5565(3) 0.7108(3) 0.4119(2) 0.0580(12) Uani 1 1 d . . . . .
H31 H 0.589456 0.678555 0.430743 0.070 Uiso 1 1 calc R U . . .
C00Y C 0.8227(3) 0.8000(3) 0.5163(2) 0.0534(12) Uani 1 1 d . . . . .
H00Y H 0.832484 0.847699 0.556101 0.064 Uiso 1 1 calc R U . . .
C1 C 0.9864(3) 0.6659(3) 0.2741(2) 0.0556(12) Uani 1 1 d . . . . .
H1 H 0.955500 0.610028 0.291040 0.067 Uiso 1 1 calc R U . . .
C56 C 0.4291(4) 0.2805(3) 0.1116(3) 0.0783(15) Uani 1 1 d . . . . .
H56 H 0.375604 0.231730 0.076774 0.094 Uiso 1 1 calc R U . . .
C42 C 0.5708(4) 0.4510(4) 0.3989(3) 0.0653(13) Uani 1 1 d . . . . .
H42 H 0.610800 0.515029 0.406351 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7492(4) 0.9548(3) 0.5170(3) 0.0660(13) Uani 1 1 d . . . . .
H29 H 0.707701 0.903063 0.536611 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0574(3) 0.9582(3) 0.2103(2) 0.0573(12) Uani 1 1 d . . . . .
C28 C 0.7810(4) 1.0428(4) 0.5605(3) 0.0833(16) Uani 1 1 d . . . . .
H28 H 0.760908 1.049637 0.608366 0.100 Uiso 1 1 calc R U . . .
C25 C 0.8371(3) 1.0193(3) 0.4159(3) 0.0647(13) Uani 1 1 d . . . . .
H25 H 0.856037 1.012566 0.367613 0.078 Uiso 1 1 calc R U . . .
C7 C 1.0428(4) 1.0306(4) 0.2470(3) 0.0789(16) Uani 1 1 d . . . . .
H7 H 0.980003 1.017804 0.265090 0.095 Uiso 1 1 calc R U . . .
C58 C 0.5976(4) 0.3454(3) 0.1892(3) 0.0688(14) Uani 1 1 d . . . . .
H58 H 0.654683 0.337414 0.207021 0.083 Uiso 1 1 calc R U . . .
C39 C 0.6590(4) 0.5958(3) 0.0617(2) 0.0705(14) Uani 1 1 d . . . . .
H39A H 0.694462 0.646794 0.035673 0.085 Uiso 1 1 calc R U . . .
H39B H 0.598283 0.599299 0.078614 0.085 Uiso 1 1 calc R U . . .
C61 C 0.3492(4) 0.5670(4) 0.1965(3) 0.0707(14) Uani 1 1 d . . . . .
H61 H 0.394606 0.614984 0.174855 0.085 Uiso 1 1 calc R U . . .
C17 C 0.9143(3) 0.8818(3) 0.0624(3) 0.0707(14) Uani 1 1 d . . . . .
H17 H 0.912182 0.934207 0.088381 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9490(4) 0.7510(4) 0.0622(3) 0.0681(14) Uani 1 1 d . . . . .
H13 H 0.970664 0.715773 0.088663 0.082 Uiso 1 1 calc R U . . .
C57 C 0.5180(5) 0.2749(3) 0.1386(3) 0.0806(16) Uani 1 1 d . . . . .
H57 H 0.523577 0.221071 0.121584 0.097 Uiso 1 1 calc R U . . .
C38 C 0.7719(4) 0.5353(3) 0.0995(2) 0.0659(13) Uani 1 1 d . . . . .
H38A H 0.846018 0.570489 0.098139 0.079 Uiso 1 1 calc R U . . .
H38B H 0.762817 0.492519 0.134133 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8922(4) 0.7805(5) -0.0560(3) 0.0935(19) Uani 1 1 d . . . . .
H15 H 0.873305 0.764129 -0.108985 0.112 Uiso 1 1 calc R U . . .
C11 C 1.1521(4) 0.9810(4) 0.1820(3) 0.0787(16) Uani 1 1 d . . . . .
H11 H 1.163803 0.934070 0.155419 0.094 Uiso 1 1 calc R U . . .
C43 C 0.4700(4) 0.4152(5) 0.4133(3) 0.0830(16) Uani 1 1 d . . . . .
H43 H 0.442766 0.454759 0.431603 0.100 Uiso 1 1 calc R U . . .
C52 C 0.7866(4) 0.3858(4) 0.4667(3) 0.0862(17) Uani 1 1 d . . . . .
H52 H 0.728637 0.381033 0.488985 0.103 Uiso 1 1 calc R U . . .
C46 C 0.5519(4) 0.2974(3) 0.3617(3) 0.0740(15) Uani 1 1 d . . . . .
H46 H 0.579119 0.257175 0.345116 0.089 Uiso 1 1 calc R U . . .
C33 C 0.3990(4) 0.7211(5) 0.3779(3) 0.0874(18) Uani 1 1 d . . . . .
H33 H 0.326770 0.696569 0.374336 0.105 Uiso 1 1 calc R U . . .
C16 C 0.8889(4) 0.8573(4) -0.0174(3) 0.0847(17) Uani 1 1 d . . . . .
H16 H 0.869673 0.893510 -0.044464 0.102 Uiso 1 1 calc R U . . .
C35 C 0.5623(4) 0.8414(3) 0.3621(3) 0.0706(14) Uani 1 1 d . . . . .
H35 H 0.599672 0.898384 0.347992 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7175(4) 0.4847(4) 0.0238(3) 0.0799(15) Uani 1 1 d . U . . .
H37A H 0.694247 0.418742 0.020811 0.096 Uiso 1 1 calc R U . . .
H37B H 0.763268 0.505320 -0.014048 0.096 Uiso 1 1 calc R U . . .
C44 C 0.4090(4) 0.3205(6) 0.4006(3) 0.092(2) Uani 1 1 d . . . . .
H44 H 0.340149 0.296269 0.409636 0.111 Uiso 1 1 calc R U . . .
C32 C 0.4478(4) 0.6750(4) 0.4054(3) 0.0770(16) Uani 1 1 d . . . . .
H32 H 0.408804 0.618880 0.420252 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4545(4) 0.8029(4) 0.3555(3) 0.0871(17) Uani 1 1 d . . . . .
H34 H 0.419839 0.833324 0.335585 0.104 Uiso 1 1 calc R U . . .
C14 C 0.9237(4) 0.7257(4) -0.0168(3) 0.0844(16) Uani 1 1 d . . . . .
H14 H 0.927463 0.674250 -0.043123 0.101 Uiso 1 1 calc R U . . .
C65 C 0.3105(4) 0.4333(4) 0.2559(3) 0.0785(16) Uani 1 1 d . . . . .
H65 H 0.330573 0.391302 0.272601 0.094 Uiso 1 1 calc R U . . .
C48 C 0.8876(4) 0.4197(4) 0.3654(3) 0.0844(16) Uani 1 1 d . . . . .
H48 H 0.897826 0.438225 0.318489 0.101 Uiso 1 1 calc R U . . .
C8 C 1.1199(5) 1.1227(4) 0.2578(3) 0.098(2) Uani 1 1 d . . . . .
H8 H 1.108199 1.170063 0.283223 0.118 Uiso 1 1 calc R U . . .
C36 C 0.6280(4) 0.5030(4) 0.0099(3) 0.0928(17) Uani 1 1 d . U . . .
H36A H 0.565767 0.454720 0.022781 0.111 Uiso 1 1 calc R U . . .
H36B H 0.614715 0.506477 -0.043426 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8428(4) 1.1197(4) 0.5317(4) 0.0884(18) Uani 1 1 d . . . . .
H27 H 0.866279 1.178935 0.560769 0.106 Uiso 1 1 calc R U . . .
C45 C 0.4486(4) 0.2621(4) 0.3751(3) 0.0927(19) Uani 1 1 d . . . . .
H45 H 0.406663 0.198213 0.366587 0.111 Uiso 1 1 calc R U . . .
C9 C 1.2122(6) 1.1434(4) 0.2313(4) 0.106(2) Uani 1 1 d . . . . .
H9 H 1.263771 1.204653 0.238822 0.127 Uiso 1 1 calc R U . . .
C10 C 1.2285(4) 1.0725(5) 0.1930(4) 0.098(2) Uani 1 1 d . . . . .
H10 H 1.291188 1.086297 0.174515 0.118 Uiso 1 1 calc R U . . .
C26 C 0.8695(4) 1.1090(4) 0.4600(4) 0.0898(17) Uani 1 1 d . . . . .
H26 H 0.909284 1.161097 0.440183 0.108 Uiso 1 1 calc R U . . .
C62 C 0.2471(5) 0.5559(5) 0.2036(3) 0.101(2) Uani 1 1 d . . . . .
H62 H 0.224923 0.595916 0.185368 0.122 Uiso 1 1 calc R U . . .
C51 C 0.8620(6) 0.3660(4) 0.5037(4) 0.108(2) Uani 1 1 d . . . . .
H51 H 0.852958 0.347606 0.550779 0.129 Uiso 1 1 calc R U . . .
C49 C 0.9610(5) 0.3992(5) 0.4036(4) 0.111(2) Uani 1 1 d . . . . .
H49 H 1.019028 0.403800 0.381588 0.133 Uiso 1 1 calc R U . . .
C50 C 0.9481(5) 0.3729(4) 0.4724(5) 0.110(2) Uani 1 1 d . . . . .
H50 H 0.997128 0.359715 0.497809 0.131 Uiso 1 1 calc R U . . .
C64 C 0.2113(5) 0.4252(5) 0.2640(4) 0.107(2) Uani 1 1 d . . . . .
H64 H 0.166591 0.378673 0.287351 0.129 Uiso 1 1 calc R U . . .
C63 C 0.1796(5) 0.4849(6) 0.2381(4) 0.122(2) Uani 1 1 d . . . . .
H63 H 0.113244 0.478494 0.243217 0.146 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'
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 N3 116.18(11) . . ?
O1 Y1 C18 87.9(2) . . ?
O1 Y1 C21 122.74(11) . . ?
O1 Y1 C20 97.0(2) . . ?
O1 Y1 C19 76.4(3) . . ?
N5 Y1 O1 79.09(18) . . ?
N5 Y1 N3 163.55(14) . . ?
N5 Y1 N2 94.59(16) . . ?
N5 Y1 N4 70.82(13) . . ?
N5 Y1 N1 108.36(14) . . ?
N5 Y1 C18 164.78(13) . . ?
N5 Y1 C21 147.9(2) . . ?
N5 Y1 C20 142.4(3) . . ?
N5 Y1 C19 149.97(18) . . ?
N3 Y1 C18 28.34(19) . . ?
N3 Y1 C21 28.6(2) . . ?
N3 Y1 C19 46.1(3) . . ?
N2 Y1 O1 173.53(12) . . ?
N2 Y1 N3 69.96(11) . . ?
N2 Y1 N4 95.64(13) . . ?
N2 Y1 C18 98.2(2) . . ?
N2 Y1 C21 63.56(13) . . ?
N2 Y1 C20 88.89(18) . . ?
N2 Y1 C19 110.0(3) . . ?
N4 Y1 O1 83.65(12) . . ?
N4 Y1 N3 115.06(13) . . ?
N4 Y1 C18 115.82(14) . . ?
N4 Y1 C21 87.34(18) . . ?
N4 Y1 C20 71.6(2) . . ?
N4 Y1 C19 89.35(15) . . ?
N1 Y1 O1 81.86(14) . . ?
N1 Y1 N3 70.03(15) . . ?
N1 Y1 N2 99.01(14) . . ?
N1 Y1 N4 165.35(14) . . ?
N1 Y1 C18 61.51(15) . . ?
N1 Y1 C21 98.65(17) . . ?
N1 Y1 C20 108.0(2) . . ?
N1 Y1 C19 85.13(16) . . ?
C21 Y1 C18 47.1(3) . . ?
C21 Y1 C19 47.0(3) . . ?
C20 Y1 N3 46.4(3) . . ?
C20 Y1 C18 46.6(3) . . ?
C20 Y1 C21 28.18(18) . . ?
C20 Y1 C19 28.85(16) . . ?
C19 Y1 C18 27.61(18) . . ?
C39 O1 Y1 131.5(3) . . ?
C39 O1 C38 107.9(4) . . ?
C38 O1 Y1 119.5(3) . . ?
N6 N5 Y1 107.4(3) . . ?
C59 N5 Y1 131.5(3) . . ?
C59 N5 N6 117.6(4) . . ?
C18 N3 Y1 77.7(2) . . ?
C18 N3 C21 109.4(3) . . ?
C18 N3 C22 125.4(4) . . ?
C21 N3 Y1 75.7(2) . . ?
C21 N3 C22 125.2(4) . . ?
C22 N3 Y1 114.8(2) . . ?
C00F N2 Y1 129.5(3) . . ?
C00I N2 Y1 123.8(4) . . ?
C00I N2 C00F 104.7(4) . . ?
C40 N6 N5 117.1(4) . . ?
Y1 N4 H4 112.9 . . ?
C53 N4 Y1 134.3(3) . . ?
C53 N4 H4 112.9 . . ?
C4 N1 Y1 133.0(3) . . ?
C1 N1 Y1 120.5(3) . . ?
C1 N1 C4 105.6(5) . . ?
N3 C18 Y1 73.9(2) . . ?
N3 C18 C5 123.1(4) . . ?
C5 C18 Y1 112.9(3) . . ?
C19 C18 Y1 75.2(3) . . ?
C19 C18 N3 107.1(4) . . ?
C19 C18 C5 129.6(5) . . ?
N3 C21 Y1 75.6(2) . . ?
N3 C21 C23 122.1(3) . . ?
C20 C21 Y1 75.2(3) . . ?
C20 C21 N3 106.4(4) . . ?
C20 C21 C23 131.1(5) . . ?
C23 C21 Y1 109.3(3) . . ?
C18 C5 C4 106.4(4) . . ?
C18 C5 C12 108.5(4) . . ?
C18 C5 C6 111.5(4) . . ?
C4 C5 C12 111.3(4) . . ?
C4 C5 C6 113.7(5) . . ?
C6 C5 C12 105.4(3) . . ?
Y1 C20 H20 124.7 . . ?
C21 C20 Y1 76.6(3) . . ?
C21 C20 H20 124.7 . . ?
C21 C20 C19 108.8(5) . . ?
C19 C20 Y1 77.1(3) . . ?
C19 C20 H20 124.7 . . ?
C21 C23 C30 106.7(3) . . ?
C00F C23 C21 108.2(4) . . ?
C00F C23 C24 111.8(4) . . ?
C00F C23 C30 112.2(4) . . ?
C24 C23 C21 111.5(4) . . ?
C24 C23 C30 106.4(3) . . ?
N1 C4 C5 118.4(5) . . ?
C3 C4 N1 110.0(4) . . ?
C3 C4 C5 131.6(4) . . ?
N2 C00F C23 116.6(4) . . ?
C00Y C00F N2 110.2(4) . . ?
C00Y C00F C23 133.1(5) . . ?
C59 C54 C53 121.9(4) . . ?
C55 C54 C59 119.5(5) . . ?
C55 C54 C53 118.5(5) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 C46 117.9(5) . . ?
C46 C41 C40 121.3(5) . . ?
N2 C00I H00I 124.5 . . ?
C00T C00I N2 110.9(5) . . ?
C00T C00I H00I 124.5 . . ?
C17 C12 C5 119.4(5) . . ?
C13 C12 C5 122.7(4) . . ?
C13 C12 C17 117.9(5) . . ?
C29 C24 C23 118.4(4) . . ?
C25 C24 C23 123.4(5) . . ?
C25 C24 C29 118.2(5) . . ?
C31 C30 C23 121.1(4) . . ?
C35 C30 C23 120.5(5) . . ?
C35 C30 C31 118.2(5) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C40 C41 124.6(4) . . ?
N6 C40 C47 117.6(5) . . ?
C41 C40 C47 117.8(5) . . ?
N5 C59 C54 121.1(5) . . ?
N5 C59 C58 122.7(5) . . ?
C58 C59 C54 116.2(4) . . ?
N4 C53 C54 122.3(5) . . ?
N4 C53 C60 119.0(5) . . ?
C54 C53 C60 118.6(4) . . ?
Y1 C19 H19 125.2 . . ?
C18 C19 Y1 77.2(3) . . ?
C18 C19 C20 108.2(5) . . ?
C18 C19 H19 125.2 . . ?
C20 C19 Y1 74.0(3) . . ?
C20 C19 H19 125.2 . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C1 C2 C3 106.5(4) . . ?
C52 C47 C40 120.8(5) . . ?
C48 C47 C40 119.9(5) . . ?
C48 C47 C52 119.3(5) . . ?
C00I C00T H00T 126.7 . . ?
C00I C00T C00Y 106.6(4) . . ?
C00Y C00T H00T 126.7 . . ?
C61 C60 C53 119.9(4) . . ?
C61 C60 C65 119.4(5) . . ?
C65 C60 C53 120.7(5) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C54 C55 H55 119.2 . . ?
C56 C55 C54 121.6(5) . . ?
C56 C55 H55 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C00F C00Y C00T 107.6(4) . . ?
C00F C00Y H00Y 126.2 . . ?
C00T C00Y H00Y 126.2 . . ?
N1 C1 H1 124.5 . . ?
C2 C1 N1 110.9(5) . . ?
C2 C1 H1 124.5 . . ?
C55 C56 H56 120.9 . . ?
C57 C56 C55 118.1(5) . . ?
C57 C56 H56 120.9 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.5(6) . . ?
C43 C42 H42 119.2 . . ?
C24 C29 H29 118.9 . . ?
C24 C29 C28 122.3(5) . . ?
C28 C29 H29 118.9 . . ?
C7 C6 C5 123.6(5) . . ?
C7 C6 C11 117.2(5) . . ?
C11 C6 C5 119.1(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C27 C28 H28 120.5 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(6) . . ?
C26 C25 H25 120.2 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C59 C58 H58 118.9 . . ?
C57 C58 C59 122.2(5) . . ?
C57 C58 H58 118.9 . . ?
O1 C39 H39A 111.0 . . ?
O1 C39 H39B 111.0 . . ?
O1 C39 C36 103.7(4) . . ?
H39A C39 H39B 109.0 . . ?
C36 C39 H39A 111.0 . . ?
C36 C39 H39B 111.0 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(5) . . ?
C62 C61 H61 120.4 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 122.9(5) . . ?
C14 C13 H13 118.5 . . ?
C56 C57 H57 118.9 . . ?
C58 C57 C56 122.2(6) . . ?
C58 C57 H57 118.9 . . ?
O1 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 O1 108.0(4) . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C14 C15 H15 119.5 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(6) . . ?
C44 C43 H43 120.1 . . ?
C47 C52 H52 120.8 . . ?
C47 C52 C51 118.5(6) . . ?
C51 C52 H52 120.8 . . ?
C41 C46 H46 120.1 . . ?
C45 C46 C41 119.8(5) . . ?
C45 C46 H46 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(5) . . ?
C34 C35 H35 119.8 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C38 C37 C36 107.0(5) . . ?
H37A C37 H37B 108.6 . . ?
C36 C37 H37A 110.3 . . ?
C36 C37 H37B 110.3 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(6) . . ?
C45 C44 H44 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C13 C14 C15 117.8(6) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C39 C36 H36A 110.8 . . ?
C39 C36 H36B 110.8 . . ?
C37 C36 C39 104.8(5) . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.3(6) . . ?
C10 C9 H9 120.4 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(6) . . ?
C63 C62 H62 119.8 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.9(7) . . ?
C50 C51 H51 119.1 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 118.9(6) . . ?
C49 C50 H50 120.5 . . ?
C65 C64 H64 119.7 . . ?
C63 C64 C65 120.6(6) . . ?
C63 C64 H64 119.7 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(7) . . ?
C64 C63 H63 120.0 . . ?
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 2.450(11) . ?
Y1 N5 2.304(10) . ?
Y1 N3 2.846(12) . ?
Y1 N2 2.373(11) . ?
Y1 N4 2.433(12) . ?
Y1 N1 2.368(11) . ?
Y1 C18 2.894(11) . ?
Y1 C21 2.848(12) . ?
Y1 C20 2.830(11) . ?
Y1 C19 2.870(10) . ?
O1 C39 1.449(7) . ?
O1 C38 1.460(7) . ?
N5 N6 1.422(6) . ?
N5 C59 1.378(6) . ?
N3 C18 1.406(8) . ?
N3 C21 1.408(8) . ?
N3 C22 1.485(7) . ?
N2 C00F 1.428(7) . ?
N2 C00I 1.392(6) . ?
N6 C40 1.301(6) . ?
N4 H4 0.8600 . ?
N4 C53 1.308(6) . ?
N1 C4 1.384(6) . ?
N1 C1 1.376(6) . ?
C18 C5 1.536(8) . ?
C18 C19 1.376(8) . ?
C21 C20 1.382(7) . ?
C21 C23 1.558(8) . ?
C5 C4 1.546(7) . ?
C5 C12 1.581(9) . ?
C5 C6 1.557(8) . ?
C20 H20 0.9800 . ?
C20 C19 1.420(7) . ?
C23 C00F 1.509(6) . ?
C23 C24 1.553(8) . ?
C23 C30 1.565(9) . ?
C4 C3 1.381(8) . ?
C00F C00Y 1.362(8) . ?
C54 C59 1.429(8) . ?
C54 C53 1.467(8) . ?
C54 C55 1.421(7) . ?
C41 C40 1.492(8) . ?
C41 C42 1.390(7) . ?
C41 C46 1.403(8) . ?
C00I H00I 0.9300 . ?
C00I C00T 1.384(7) . ?
C12 C17 1.417(7) . ?
C12 C13 1.385(8) . ?
C24 C29 1.391(8) . ?
C24 C25 1.385(7) . ?
C30 C31 1.397(7) . ?
C30 C35 1.395(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 C47 1.497(7) . ?
C59 C58 1.421(8) . ?
C53 C60 1.486(9) . ?
C19 H19 0.9800 . ?
C2 H2 0.9300 . ?
C2 C3 1.402(8) . ?
C2 C1 1.375(8) . ?
C47 C52 1.387(8) . ?
C47 C48 1.372(8) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.425(7) . ?
C60 C61 1.395(7) . ?
C60 C65 1.412(7) . ?
C3 H3 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.386(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.400(9) . ?
C00Y H00Y 0.9300 . ?
C1 H1 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.382(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(8) . ?
C6 C7 1.377(8) . ?
C6 C11 1.405(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.416(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C58 H58 0.9300 . ?
C58 C57 1.360(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C36 1.518(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.421(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.399(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(9) . ?
C57 H57 0.9300 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.441(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(9) . ?
C15 C14 1.409(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(9) . ?
C52 H52 0.9300 . ?
C52 C51 1.410(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.396(9) . ?
C33 H33 0.9300 . ?
C33 C32 1.350(7) . ?
C33 C34 1.360(8) . ?
C16 H16 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.385(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.461(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.358(8) . ?
C32 H32 0.9300 . ?
C34 H34 0.9300 . ?
C14 H14 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.399(9) . ?
C48 H48 0.9300 . ?
C48 C49 1.402(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C27 H27 0.9300 . ?
C27 C26 1.374(9) . ?
C45 H45 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(9) . ?
C10 H10 0.9300 . ?
C26 H26 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.403(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.367(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.355(10) . ?
C50 H50 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.366(9) . ?
C63 H63 0.9300 . ?
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 C39 C36 -144.7(3) . . . . ?
Y1 O1 C38 C37 161.2(3) . . . . ?
Y1 N5 N6 C40 134.3(3) . . . . ?
Y1 N5 C59 C54 -42.5(6) . . . . ?
Y1 N5 C59 C58 137.8(4) . . . . ?
Y1 N3 C18 C5 -107.2(4) . . . . ?
Y1 N3 C18 C19 68.5(3) . . . . ?
Y1 N3 C21 C20 -69.5(3) . . . . ?
Y1 N3 C21 C23 104.1(3) . . . . ?
Y1 N2 C00F C23 15.8(5) . . . . ?
Y1 N2 C00F C00Y -163.0(3) . . . . ?
Y1 N2 C00I C00T 164.0(3) . . . . ?
Y1 N4 C53 C54 -4.8(6) . . . . ?
Y1 N4 C53 C60 172.6(3) . . . . ?
Y1 N1 C4 C5 -12.2(5) . . . . ?
Y1 N1 C4 C3 167.5(3) . . . . ?
Y1 N1 C1 C2 -169.4(3) . . . . ?
Y1 C18 C5 C4 -29.1(4) . . . . ?
Y1 C18 C5 C12 90.8(3) . . . . ?
Y1 C18 C5 C6 -153.6(3) . . . . ?
Y1 C18 C19 C20 68.2(3) . . . . ?
Y1 C21 C20 C19 -71.2(3) . . . . ?
Y1 C21 C23 C00F 37.4(4) . . . . ?
Y1 C21 C23 C24 160.7(3) . . . . ?
Y1 C21 C23 C30 -83.6(3) . . . . ?
Y1 C20 C19 C18 -70.3(3) . . . . ?
O1 C39 C36 C37 -29.6(5) . . . . ?
O1 C38 C37 C36 -10.8(5) . . . . ?
N5 N6 C40 C41 -1.6(6) . . . . ?
N5 N6 C40 C47 178.8(3) . . . . ?
N5 C59 C58 C57 -175.8(4) . . . . ?
N3 C18 C5 C4 56.1(5) . . . . ?
N3 C18 C5 C12 176.0(3) . . . . ?
N3 C18 C5 C6 -68.3(5) . . . . ?
N3 C18 C19 Y1 -67.6(3) . . . . ?
N3 C18 C19 C20 0.6(4) . . . . ?
N3 C21 C20 Y1 69.8(3) . . . . ?
N3 C21 C20 C19 -1.4(4) . . . . ?
N3 C21 C23 C00F -47.4(5) . . . . ?
N3 C21 C23 C24 75.9(5) . . . . ?
N3 C21 C23 C30 -168.4(3) . . . . ?
N2 C00F C00Y C00T -0.4(4) . . . . ?
N2 C00I C00T C00Y 0.6(5) . . . . ?
N6 N5 C59 C54 161.4(4) . . . . ?
N6 N5 C59 C58 -18.4(6) . . . . ?
N6 C40 C47 C52 157.7(5) . . . . ?
N6 C40 C47 C48 -22.4(6) . . . . ?
N4 C53 C60 C61 46.7(6) . . . . ?
N4 C53 C60 C65 -129.8(5) . . . . ?
N1 C4 C3 C2 1.1(5) . . . . ?
C18 N3 C21 Y1 71.2(3) . . . . ?
C18 N3 C21 C20 1.7(4) . . . . ?
C18 N3 C21 C23 175.3(3) . . . . ?
C18 C5 C4 N1 28.0(5) . . . . ?
C18 C5 C4 C3 -151.6(5) . . . . ?
C18 C5 C12 C17 66.7(5) . . . . ?
C18 C5 C12 C13 -116.0(5) . . . . ?
C18 C5 C6 C7 -3.2(6) . . . . ?
C18 C5 C6 C11 -178.5(4) . . . . ?
C21 N3 C18 Y1 -69.9(3) . . . . ?
C21 N3 C18 C5 -177.0(3) . . . . ?
C21 N3 C18 C19 -1.4(4) . . . . ?
C21 C20 C19 Y1 70.8(3) . . . . ?
C21 C20 C19 C18 0.5(5) . . . . ?
C21 C23 C00F N2 -36.5(4) . . . . ?
C21 C23 C00F C00Y 141.9(4) . . . . ?
C21 C23 C24 C29 175.4(4) . . . . ?
C21 C23 C24 C25 -2.7(5) . . . . ?
C21 C23 C30 C31 113.5(4) . . . . ?
C21 C23 C30 C35 -70.6(5) . . . . ?
C5 C18 C19 Y1 107.6(4) . . . . ?
C5 C18 C19 C20 175.8(4) . . . . ?
C5 C4 C3 C2 -179.3(4) . . . . ?
C5 C12 C17 C16 179.8(4) . . . . ?
C5 C12 C13 C14 180.0(4) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C5 C6 C11 C10 177.7(4) . . . . ?
C20 C21 C23 C00F 124.3(5) . . . . ?
C20 C21 C23 C24 -112.4(5) . . . . ?
C20 C21 C23 C30 3.4(6) . . . . ?
C23 C21 C20 Y1 -102.9(4) . . . . ?
C23 C21 C20 C19 -174.1(4) . . . . ?
C23 C00F C00Y C00T -178.9(4) . . . . ?
C23 C24 C29 C28 -179.6(4) . . . . ?
C23 C24 C25 C26 179.3(4) . . . . ?
C23 C30 C31 C32 176.2(4) . . . . ?
C23 C30 C35 C34 -177.3(4) . . . . ?
C4 N1 C1 C2 1.1(5) . . . . ?
C4 C5 C12 C17 -176.6(4) . . . . ?
C4 C5 C12 C13 0.8(5) . . . . ?
C4 C5 C6 C7 -123.5(5) . . . . ?
C4 C5 C6 C11 61.2(6) . . . . ?
C00F N2 C00I C00T -0.8(4) . . . . ?
C00F C23 C24 C29 -63.4(6) . . . . ?
C00F C23 C24 C25 118.5(5) . . . . ?
C00F C23 C30 C31 -4.8(5) . . . . ?
C00F C23 C30 C35 171.1(4) . . . . ?
C54 C59 C58 C57 4.4(7) . . . . ?
C54 C53 C60 C61 -135.7(5) . . . . ?
C54 C53 C60 C65 47.7(6) . . . . ?
C54 C55 C56 C57 0.8(7) . . . . ?
C41 C40 C47 C52 -22.0(6) . . . . ?
C41 C40 C47 C48 158.0(4) . . . . ?
C41 C42 C43 C44 -1.6(7) . . . . ?
C41 C46 C45 C44 -1.2(8) . . . . ?
C00I N2 C00F C23 179.5(3) . . . . ?
C00I N2 C00F C00Y 0.7(4) . . . . ?
C00I C00T C00Y C00F -0.1(4) . . . . ?
C12 C5 C4 N1 -90.0(4) . . . . ?
C12 C5 C4 C3 90.4(5) . . . . ?
C12 C5 C6 C7 114.3(5) . . . . ?
C12 C5 C6 C11 -61.0(5) . . . . ?
C12 C17 C16 C15 -0.2(8) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C24 C23 C00F N2 -159.7(3) . . . . ?
C24 C23 C00F C00Y 18.8(6) . . . . ?
C24 C23 C30 C31 -127.3(5) . . . . ?
C24 C23 C30 C35 48.6(6) . . . . ?
C24 C29 C28 C27 -0.2(7) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C30 C23 C00F N2 80.9(4) . . . . ?
C30 C23 C00F C00Y -100.6(5) . . . . ?
C30 C23 C24 C29 59.5(5) . . . . ?
C30 C23 C24 C25 -118.7(4) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C30 C35 C34 C33 1.9(8) . . . . ?
C22 N3 C18 Y1 111.9(4) . . . . ?
C22 N3 C18 C5 4.7(6) . . . . ?
C22 N3 C18 C19 -179.7(3) . . . . ?
C22 N3 C21 Y1 -110.5(3) . . . . ?
C22 N3 C21 C20 180.0(3) . . . . ?
C22 N3 C21 C23 -6.5(6) . . . . ?
C40 C41 C42 C43 177.0(4) . . . . ?
C40 C41 C46 C45 -175.6(4) . . . . ?
C40 C47 C52 C51 179.5(5) . . . . ?
C40 C47 C48 C49 -179.4(5) . . . . ?
C59 N5 N6 C40 -64.2(5) . . . . ?
C59 C54 C53 N4 26.6(6) . . . . ?
C59 C54 C53 C60 -150.8(4) . . . . ?
C59 C54 C55 C56 1.5(6) . . . . ?
C59 C58 C57 C56 -2.3(8) . . . . ?
C53 C54 C59 N5 -4.8(6) . . . . ?
C53 C54 C59 C58 175.0(4) . . . . ?
C53 C54 C55 C56 -177.5(4) . . . . ?
C53 C60 C61 C62 -177.4(4) . . . . ?
C53 C60 C65 C64 175.7(5) . . . . ?
C19 C18 C5 C4 -118.4(5) . . . . ?
C19 C18 C5 C12 1.5(6) . . . . ?
C19 C18 C5 C6 117.1(4) . . . . ?
C47 C52 C51 C50 0.3(9) . . . . ?
C47 C48 C49 C50 -0.6(9) . . . . ?
C60 C61 C62 C63 1.6(8) . . . . ?
C60 C65 C64 C63 1.6(9) . . . . ?
C3 C2 C1 N1 -0.4(5) . . . . ?
C55 C54 C59 N5 176.2(4) . . . . ?
C55 C54 C59 C58 -4.0(6) . . . . ?
C55 C54 C53 N4 -154.4(4) . . . . ?
C55 C54 C53 C60 28.2(6) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C31 C30 C35 C34 -1.3(7) . . . . ?
C1 N1 C4 C5 179.0(3) . . . . ?
C1 N1 C4 C3 -1.3(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C42 C41 C40 N6 -57.6(7) . . . . ?
C42 C41 C40 C47 122.0(5) . . . . ?
C42 C41 C46 C45 0.7(7) . . . . ?
C42 C43 C44 C45 1.1(8) . . . . ?
C29 C24 C25 C26 1.2(6) . . . . ?
C29 C28 C27 C26 1.9(8) . . . . ?
C6 C5 C4 N1 151.2(4) . . . . ?
C6 C5 C4 C3 -28.4(6) . . . . ?
C6 C5 C12 C17 -52.9(6) . . . . ?
C6 C5 C12 C13 124.5(5) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C6 C11 C10 C9 -1.0(8) . . . . ?
C28 C27 C26 C25 -2.0(8) . . . . ?
C25 C24 C29 C28 -1.3(7) . . . . ?
C7 C6 C11 C10 2.1(7) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C39 O1 C38 C37 -8.5(5) . . . . ?
C61 C60 C65 C64 -0.9(7) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C17 C12 C13 C14 -2.6(7) . . . . ?
C13 C12 C17 C16 2.3(7) . . . . ?
C38 O1 C39 C36 23.3(5) . . . . ?
C38 C37 C36 C39 24.9(6) . . . . ?
C11 C6 C7 C8 -1.9(7) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C52 C47 C48 C49 0.6(8) . . . . ?
C52 C51 C50 C49 -0.3(10) . . . . ?
C46 C41 C40 N6 118.6(5) . . . . ?
C46 C41 C40 C47 -61.8(6) . . . . ?
C46 C41 C42 C43 0.7(7) . . . . ?
C16 C15 C14 C13 1.5(8) . . . . ?
C35 C30 C31 C32 0.2(6) . . . . ?
C32 C33 C34 C35 -1.5(9) . . . . ?
C34 C33 C32 C31 0.4(8) . . . . ?
C14 C15 C16 C17 -1.7(9) . . . . ?
C65 C60 C61 C62 -0.7(7) . . . . ?
C65 C64 C63 C62 -0.7(11) . . . . ?
C48 C47 C52 C51 -0.4(8) . . . . ?
C48 C49 C50 C51 0.4(10) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
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 -0.650 -0.150 -0.563 1238.0 257.1 ?
2 0.252 0.463 0.438 15.5 0.0 ?
3 0.748 0.537 0.562 15.5 0.0 ?
