#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713611.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_7713611
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         'C65 H57 N6 Y'
_chemical_formula_sum            'C65 H57 N6 Y'
_chemical_formula_weight         1011.07
_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                91.8130(10)
_cell_angle_beta                 100.9800(10)
_cell_angle_gamma                110.0370(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1303(12)
_cell_length_b                   15.1348(11)
_cell_length_c                   15.3810(12)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.210
_cell_measurement_theta_min      2.201
_cell_volume                     3230.4(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.985
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.1549
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         1.356
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0971 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.7005.
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    1.039
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         14656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0699
_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)+(0.0681P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7545
_reflns_number_total             14656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           2f
_cod_database_code               7713611
_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   0.834
_shelx_estimated_absorpt_t_min   0.820
_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.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19), C60(H60)
2.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C61(H61A,H61B), C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C25(H25), C2(H2), C39(H39), C3(H3), C58(H58), C31(H31), C11(H11),
 C13(H13), C37(H37), C53(H53), C17(H17), C7(H7), C46(H46), C29(H29), C8(H8),
 C38(H38), C26(H26), C35(H35), C28(H28), C55(H55), C9(H9), C14(H14), C32(H32),
 C42(H42), C33(H33), C16(H16), C15(H15), C48(H48), C10(H10), C52(H52), C27(H27),
  C57(H57), C43(H43), C45(H45), C34(H34), C44(H44), C51(H51), C50(H50),
 C56(H56), C49(H49)
2.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 0.66462(3) 0.30788(3) 0.28536(2) 0.03428(12) Uani 1 1 d . . . . .
N1 N 0.5517(2) 0.18784(19) 0.3330(2) 0.0361(7) Uani 1 1 d . . . . .
N3 N 0.6516(2) 0.37552(19) 0.44792(18) 0.0314(7) Uani 1 1 d . . . . .
N2 N 0.5966(2) 0.4222(2) 0.2636(2) 0.0386(8) Uani 1 1 d . . . . .
N5 N 0.6222(2) 0.2247(2) 0.14685(19) 0.0382(8) Uani 1 1 d . . . . .
N4 N 0.8125(2) 0.3083(2) 0.2516(2) 0.0441(8) Uani 1 1 d . . . . .
N6 N 0.5328(2) 0.2129(2) 0.0902(2) 0.0433(8) Uani 1 1 d . . . . .
C20 C 0.8031(3) 0.4257(2) 0.4307(2) 0.0368(9) Uani 1 1 d . . . . .
H20 H 0.867767 0.468231 0.427914 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5391(3) 0.1655(2) 0.4182(2) 0.0334(9) Uani 1 1 d . . . . .
C21 C 0.7235(2) 0.4517(2) 0.4249(2) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.6867(3) 0.3032(2) 0.4702(2) 0.0325(9) Uani 1 1 d . . . . .
C19 C 0.7801(3) 0.3332(2) 0.4586(2) 0.0334(9) Uani 1 1 d . . . . .
H19 H 0.826411 0.301932 0.477861 0.040 Uiso 1 1 calc R U . . .
C5 C 0.6267(3) 0.2086(2) 0.4945(2) 0.0328(9) Uani 1 1 d . . . . .
C1 C 0.4640(3) 0.1360(3) 0.2773(3) 0.0420(10) Uani 1 1 d . . . . .
H1 H 0.450933 0.135989 0.215742 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6898(3) 0.1452(2) 0.5050(3) 0.0373(9) Uani 1 1 d . . . . .
C59 C 0.6373(3) 0.1405(3) 0.1538(2) 0.0399(10) Uani 1 1 d . . . . .
C30 C 0.7995(3) 0.5946(3) 0.3563(3) 0.0421(10) Uani 1 1 d . . . . .
C25 C 0.6966(3) 0.5823(3) 0.5498(3) 0.0488(11) Uani 1 1 d . . . . .
H25 H 0.699882 0.524261 0.564687 0.059 Uiso 1 1 calc R U . . .
C36 C 0.6178(3) 0.5062(3) 0.3168(3) 0.0385(9) Uani 1 1 d . . . . .
C2 C 0.4003(3) 0.0856(3) 0.3235(3) 0.0483(11) Uani 1 1 d . . . . .
H2 H 0.336927 0.046428 0.300393 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6991(3) 0.6052(2) 0.4643(3) 0.0407(10) Uani 1 1 d . . . . .
C22 C 0.5535(2) 0.3717(3) 0.4514(2) 0.0387(9) Uani 1 1 d . . . . .
H22A H 0.515116 0.360579 0.392025 0.058 Uiso 1 1 calc R U . . .
H22B H 0.556857 0.430731 0.479358 0.058 Uiso 1 1 calc R U . . .
H22C H 0.524877 0.321388 0.485129 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5094(3) 0.4073(3) 0.2084(3) 0.0459(10) Uani 1 1 d . . . . .
H39 H 0.477492 0.356011 0.165236 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7085(3) 0.5403(2) 0.3911(2) 0.0353(9) Uani 1 1 d . . . . .
C3 C 0.4484(3) 0.1038(3) 0.4142(3) 0.0433(10) Uani 1 1 d . . . . .
H3 H 0.422786 0.078328 0.462042 0.052 Uiso 1 1 calc R U . . .
C58 C 0.5691(3) 0.0523(3) 0.1126(3) 0.0500(11) Uani 1 1 d . . . . .
H58 H 0.510846 0.050262 0.077784 0.060 Uiso 1 1 calc R U . . .
C41 C 0.4324(3) 0.2658(3) -0.0145(3) 0.0453(10) Uani 1 1 d . . . . .
C31 C 0.8017(3) 0.5865(3) 0.2672(3) 0.0509(11) Uani 1 1 d . . . . .
H31 H 0.746942 0.548338 0.226316 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5992(3) 0.2175(3) 0.5852(2) 0.0368(9) Uani 1 1 d . . . . .
C54 C 0.7278(3) 0.1400(3) 0.2025(3) 0.0454(10) Uani 1 1 d . . . . .
C11 C 0.5446(3) 0.1371(3) 0.6178(3) 0.0497(11) Uani 1 1 d . . . . .
H11 H 0.523296 0.078928 0.583861 0.060 Uiso 1 1 calc R U . . .
C13 C 0.6835(3) 0.0811(3) 0.4352(3) 0.0477(11) Uani 1 1 d . . . . .
H13 H 0.641843 0.076385 0.380858 0.057 Uiso 1 1 calc R U . . .
C47 C 0.6153(3) 0.3544(3) 0.0205(2) 0.0435(10) Uani 1 1 d . . . . .
C40 C 0.5296(3) 0.2764(3) 0.0373(2) 0.0412(10) Uani 1 1 d . . . . .
C37 C 0.5447(3) 0.5410(3) 0.2936(3) 0.0462(10) Uani 1 1 d . . . . .
H37 H 0.541510 0.596286 0.318698 0.055 Uiso 1 1 calc R U . . .
C53 C 0.8111(3) 0.2238(3) 0.2331(3) 0.0497(11) Uani 1 1 d . . . . .
H53 H 0.870609 0.216510 0.240490 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9063(3) 0.3874(3) 0.2607(3) 0.0485(11) Uani 1 1 d . . . . .
H60 H 0.895822 0.445399 0.277632 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7542(3) 0.1517(3) 0.5839(3) 0.0508(11) Uani 1 1 d . . . . .
H17 H 0.761069 0.195153 0.631091 0.061 Uiso 1 1 calc R U . . .
C7 C 0.6321(3) 0.3018(3) 0.6394(3) 0.0501(11) Uani 1 1 d . . . . .
H7 H 0.670339 0.356716 0.620174 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4188(3) 0.3048(3) -0.0929(3) 0.0547(12) Uani 1 1 d . . . . .
H46 H 0.472240 0.342503 -0.113017 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6939(3) 0.6929(3) 0.4445(3) 0.0588(12) Uani 1 1 d . . . . .
H29 H 0.696002 0.710277 0.387212 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6088(4) 0.3059(3) 0.7221(3) 0.0622(13) Uani 1 1 d . . . . .
H8 H 0.631795 0.363066 0.758023 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4753(3) 0.4766(3) 0.2245(3) 0.0531(11) Uani 1 1 d . . . . .
H38 H 0.417334 0.480944 0.195602 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6891(3) 0.6439(3) 0.6146(3) 0.0640(13) Uani 1 1 d . . . . .
H26 H 0.688149 0.627892 0.672324 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8830(3) 0.6503(3) 0.4147(3) 0.0563(12) Uani 1 1 d . . . . .
H35 H 0.883146 0.656288 0.475107 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6856(3) 0.7536(3) 0.5071(4) 0.0699(15) Uani 1 1 d . . . . .
H28 H 0.681658 0.811423 0.492212 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7419(4) 0.0522(3) 0.2084(3) 0.0591(12) Uani 1 1 d . . . . .
H55 H 0.801110 0.051728 0.238595 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5525(4) 0.2262(4) 0.7505(3) 0.0666(14) Uani 1 1 d . . . . .
H9 H 0.535000 0.229188 0.805036 0.080 Uiso 1 1 calc R U . . .
C14 C 0.7391(3) 0.0241(3) 0.4461(3) 0.0629(13) Uani 1 1 d . . . . .
H14 H 0.734177 -0.018673 0.399094 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8850(4) 0.6347(3) 0.2379(3) 0.0677(14) Uani 1 1 d . . . . .
H32 H 0.885335 0.629686 0.177577 0.081 Uiso 1 1 calc R U . . .
C42 C 0.3510(3) 0.2134(3) 0.0155(3) 0.0587(12) Uani 1 1 d . . . . .
H42 H 0.358001 0.187975 0.069567 0.070 Uiso 1 1 calc R U . . .
C33 C 0.9664(4) 0.6895(3) 0.2973(4) 0.0758(16) Uani 1 1 d . . . . .
H33 H 1.022084 0.721603 0.277463 0.091 Uiso 1 1 calc R U . . .
C16 C 0.8088(3) 0.0937(3) 0.5932(3) 0.0615(13) Uani 1 1 d . . . . .
H16 H 0.851384 0.098367 0.646906 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8006(3) 0.0303(3) 0.5251(4) 0.0639(13) Uani 1 1 d . . . . .
H15 H 0.836935 -0.008687 0.532299 0.077 Uiso 1 1 calc R U . . .
C48 C 0.6212(4) 0.4470(3) 0.0274(3) 0.0608(13) Uani 1 1 d . . . . .
H48 H 0.573877 0.462645 0.047863 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5216(3) 0.1421(3) 0.6993(3) 0.0640(13) Uani 1 1 d . . . . .
H10 H 0.484539 0.087385 0.719738 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6871(3) 0.3328(3) -0.0102(3) 0.0588(12) Uani 1 1 d . . . . .
H52 H 0.685311 0.270727 -0.013669 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6832(3) 0.7296(4) 0.5914(4) 0.0745(16) Uani 1 1 d . . . . .
H27 H 0.677571 0.771328 0.633918 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5864(4) -0.0295(3) 0.1226(3) 0.0616(13) Uani 1 1 d . . . . .
H57 H 0.539078 -0.086291 0.095678 0.074 Uiso 1 1 calc R U . . .
C43 C 0.2607(4) 0.1986(3) -0.0332(4) 0.0717(14) Uani 1 1 d . . . . .
H43 H 0.206822 0.162636 -0.012747 0.086 Uiso 1 1 calc R U . . .
C45 C 0.3287(4) 0.2896(4) -0.1421(3) 0.0683(14) Uani 1 1 d . . . . .
H45 H 0.321361 0.315135 -0.196087 0.082 Uiso 1 1 calc R U . . .
C34 C 0.9659(3) 0.6972(3) 0.3864(4) 0.0728(15) Uani 1 1 d . . . . .
H34 H 1.021336 0.733924 0.427222 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2499(4) 0.2371(4) -0.1124(4) 0.0787(16) Uani 1 1 d . . . . .
H44 H 0.188530 0.227318 -0.145616 0.094 Uiso 1 1 calc R U . . .
C65 C 0.9345(3) 0.3980(3) 0.1718(3) 0.0701(14) Uani 1 1 d . . . . .
H65A H 0.883560 0.407537 0.128718 0.084 Uiso 1 1 calc R U . . .
H65B H 0.942312 0.340466 0.151201 0.084 Uiso 1 1 calc R U . . .
C61 C 0.9883(3) 0.3810(4) 0.3320(3) 0.0712(14) Uani 1 1 d . . . . .
H61A H 0.969830 0.376956 0.389167 0.085 Uiso 1 1 calc R U . . .
H61B H 1.001046 0.324221 0.317777 0.085 Uiso 1 1 calc R U . . .
C51 C 0.7615(4) 0.4035(4) -0.0356(3) 0.0756(15) Uani 1 1 d . . . . .
H51 H 0.808264 0.388531 -0.057739 0.091 Uiso 1 1 calc R U . . .
C50 C 0.7655(4) 0.4952(4) -0.0277(3) 0.0818(17) Uani 1 1 d . . . . .
H50 H 0.815493 0.542638 -0.044284 0.098 Uiso 1 1 calc R U . . .
C56 C 0.6725(4) -0.0305(3) 0.1719(3) 0.0635(13) Uani 1 1 d . . . . .
H56 H 0.682461 -0.087352 0.179629 0.076 Uiso 1 1 calc R U . . .
C49 C 0.6970(4) 0.5176(3) 0.0041(3) 0.0779(16) Uani 1 1 d . . . . .
H49 H 0.700945 0.580270 0.010157 0.093 Uiso 1 1 calc R U . . .
C64 C 1.0283(4) 0.4816(4) 0.1781(4) 0.0901(18) Uani 1 1 d . . . . .
H64A H 1.047327 0.483335 0.121186 0.108 Uiso 1 1 calc R U . . .
H64B H 1.017598 0.539907 0.190444 0.108 Uiso 1 1 calc R U . . .
C63 C 1.1083(4) 0.4759(5) 0.2492(5) 0.108(2) Uani 1 1 d . . . . .
H63A H 1.164944 0.532354 0.253893 0.130 Uiso 1 1 calc R U . . .
H63B H 1.124785 0.421737 0.233560 0.130 Uiso 1 1 calc R U . . .
C62 C 1.0782(4) 0.4664(4) 0.3377(4) 0.0897(18) Uani 1 1 d . . . . .
H62A H 1.129857 0.460795 0.382751 0.108 Uiso 1 1 calc R U . . .
H62B H 1.066514 0.522817 0.355413 0.108 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'
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
N1 Y1 N3 73.75(9) . . ?
N1 Y1 N2 104.16(11) . . ?
N1 Y1 N5 90.10(10) . . ?
N1 Y1 N4 127.71(11) . . ?
N1 Y1 C20 111.07(10) . . ?
N1 Y1 C21 102.98(10) . . ?
N1 Y1 C18 63.52(10) . . ?
N1 Y1 C19 86.88(10) . . ?
N3 Y1 C20 47.11(10) . . ?
N3 Y1 C21 29.24(9) . . ?
N3 Y1 C18 29.15(8) . . ?
N3 Y1 C19 47.08(9) . . ?
N2 Y1 N3 71.83(9) . . ?
N2 Y1 N4 127.86(11) . . ?
N2 Y1 C20 89.67(11) . . ?
N2 Y1 C21 64.62(10) . . ?
N2 Y1 C18 100.91(10) . . ?
N2 Y1 C19 111.99(10) . . ?
N5 Y1 N3 160.92(10) . . ?
N5 Y1 N2 103.36(10) . . ?
N5 Y1 N4 74.67(11) . . ?
N5 Y1 C20 151.83(11) . . ?
N5 Y1 C21 163.89(10) . . ?
N5 Y1 C18 147.84(10) . . ?
N5 Y1 C19 144.19(10) . . ?
N4 Y1 N3 123.22(10) . . ?
N4 Y1 C20 77.61(11) . . ?
N4 Y1 C21 103.62(11) . . ?
N4 Y1 C18 106.07(10) . . ?
N4 Y1 C19 79.16(10) . . ?
C20 Y1 C19 29.19(9) . . ?
C21 Y1 C20 28.38(10) . . ?
C21 Y1 C18 48.26(10) . . ?
C21 Y1 C19 47.66(10) . . ?
C18 Y1 C20 47.54(10) . . ?
C18 Y1 C19 28.27(10) . . ?
C4 N1 Y1 131.8(2) . . ?
C1 N1 Y1 121.6(2) . . ?
C1 N1 C4 104.5(3) . . ?
C21 N3 Y1 77.42(18) . . ?
C21 N3 C22 125.8(3) . . ?
C18 N3 Y1 78.03(18) . . ?
C18 N3 C21 110.0(3) . . ?
C18 N3 C22 124.2(3) . . ?
C22 N3 Y1 113.2(2) . . ?
C36 N2 Y1 128.6(2) . . ?
C39 N2 Y1 123.8(3) . . ?
C39 N2 C36 105.5(3) . . ?
N6 N5 Y1 120.0(2) . . ?
C59 N5 Y1 109.9(2) . . ?
C59 N5 N6 111.8(3) . . ?
C53 N4 Y1 112.3(3) . . ?
C53 N4 C60 117.1(3) . . ?
C60 N4 Y1 130.0(2) . . ?
C40 N6 N5 117.8(3) . . ?
Y1 C20 H20 125.3 . . ?
C21 C20 Y1 74.5(2) . . ?
C21 C20 H20 125.3 . . ?
C21 C20 C19 108.3(3) . . ?
C19 C20 Y1 75.6(2) . . ?
C19 C20 H20 125.3 . . ?
N1 C4 C5 116.8(3) . . ?
C3 C4 N1 110.2(3) . . ?
C3 C4 C5 132.9(3) . . ?
N3 C21 Y1 73.35(18) . . ?
N3 C21 C23 124.2(3) . . ?
C20 C21 Y1 77.1(2) . . ?
C20 C21 N3 106.7(3) . . ?
C20 C21 C23 128.8(3) . . ?
C23 C21 Y1 110.4(2) . . ?
N3 C18 Y1 72.82(18) . . ?
N3 C18 C5 124.0(3) . . ?
C19 C18 Y1 76.9(2) . . ?
C19 C18 N3 106.8(3) . . ?
C19 C18 C5 129.0(3) . . ?
C5 C18 Y1 112.2(2) . . ?
Y1 C19 H19 125.4 . . ?
C20 C19 Y1 75.2(2) . . ?
C20 C19 H19 125.4 . . ?
C18 C19 Y1 74.9(2) . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 H19 125.4 . . ?
C4 C5 C12 110.4(3) . . ?
C4 C5 C6 112.8(3) . . ?
C18 C5 C4 107.4(3) . . ?
C18 C5 C12 107.6(3) . . ?
C18 C5 C6 112.1(3) . . ?
C6 C5 C12 106.4(3) . . ?
N1 C1 H1 124.3 . . ?
C2 C1 N1 111.5(4) . . ?
C2 C1 H1 124.3 . . ?
C13 C12 C5 121.1(3) . . ?
C17 C12 C5 120.9(3) . . ?
C17 C12 C13 118.0(4) . . ?
N5 C59 C58 123.8(4) . . ?
N5 C59 C54 119.6(3) . . ?
C58 C59 C54 116.6(4) . . ?
C31 C30 C23 121.7(4) . . ?
C35 C30 C23 120.5(4) . . ?
C35 C30 C31 117.7(4) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
N2 C36 C23 119.1(3) . . ?
C37 C36 N2 109.6(3) . . ?
C37 C36 C23 131.2(4) . . ?
C1 C2 H2 126.7 . . ?
C1 C2 C3 106.7(4) . . ?
C3 C2 H2 126.7 . . ?
C25 C24 C23 123.4(3) . . ?
C25 C24 C29 117.6(4) . . ?
C29 C24 C23 119.0(4) . . ?
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 . . ?
N2 C39 H39 124.3 . . ?
C38 C39 N2 111.4(4) . . ?
C38 C39 H39 124.3 . . ?
C21 C23 C30 106.0(3) . . ?
C21 C23 C36 106.4(3) . . ?
C21 C23 C24 112.9(3) . . ?
C36 C23 C30 112.2(3) . . ?
C36 C23 C24 111.2(3) . . ?
C24 C23 C30 108.1(3) . . ?
C4 C3 C2 107.1(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C59 C58 H58 119.1 . . ?
C57 C58 C59 121.8(4) . . ?
C57 C58 H58 119.1 . . ?
C46 C41 C40 122.5(4) . . ?
C46 C41 C42 117.6(4) . . ?
C42 C41 C40 119.8(4) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C11 C6 C5 119.6(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C11 117.3(4) . . ?
C59 C54 C53 123.8(4) . . ?
C55 C54 C59 118.6(4) . . ?
C55 C54 C53 116.7(4) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C48 C47 C40 121.4(4) . . ?
C48 C47 C52 118.6(4) . . ?
C52 C47 C40 119.8(4) . . ?
N6 C40 C41 115.8(4) . . ?
N6 C40 C47 125.3(4) . . ?
C41 C40 C47 118.8(3) . . ?
C36 C37 H37 126.7 . . ?
C36 C37 C38 106.7(4) . . ?
C38 C37 H37 126.7 . . ?
N4 C53 C54 127.1(4) . . ?
N4 C53 H53 116.4 . . ?
C54 C53 H53 116.4 . . ?
N4 C60 H60 106.8 . . ?
N4 C60 C65 109.9(3) . . ?
N4 C60 C61 115.2(3) . . ?
C65 C60 H60 106.8 . . ?
C65 C60 C61 110.8(4) . . ?
C61 C60 H60 106.8 . . ?
C12 C17 H17 119.8 . . ?
C12 C17 C16 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C41 C46 H46 119.2 . . ?
C45 C46 C41 121.6(5) . . ?
C45 C46 H46 119.2 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.5(5) . . ?
C28 C29 H29 119.3 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C39 C38 C37 106.8(4) . . ?
C39 C38 H38 126.6 . . ?
C37 C38 H38 126.6 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C30 C35 H35 119.0 . . ?
C34 C35 C30 122.0(5) . . ?
C34 C35 H35 119.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C27 C28 H28 120.0 . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.4(4) . . ?
C56 C55 H55 118.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(5) . . ?
C49 C48 H48 119.6 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.4(5) . . ?
C51 C52 H52 119.8 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C58 C57 H57 119.2 . . ?
C58 C57 C56 121.6(4) . . ?
C56 C57 H57 119.2 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C45 C44 H44 120.0 . . ?
C60 C65 H65A 109.4 . . ?
C60 C65 H65B 109.4 . . ?
C60 C65 C64 111.2(4) . . ?
H65A C65 H65B 108.0 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 C60 110.6(4) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C52 C51 H51 120.2 . . ?
C50 C51 C52 119.6(5) . . ?
C50 C51 H51 120.2 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C55 C56 C57 118.9(4) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49 120.0 . . ?
C65 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
C63 C64 C65 112.3(5) . . ?
C63 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C64 C63 H63A 109.6 . . ?
C64 C63 H63B 109.6 . . ?
C64 C63 C62 110.3(5) . . ?
H63A C63 H63B 108.1 . . ?
C62 C63 H63A 109.6 . . ?
C62 C63 H63B 109.6 . . ?
C61 C62 C63 111.0(5) . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
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 N1 2.278(3) . ?
Y1 N3 2.739(3) . ?
Y1 N2 2.301(3) . ?
Y1 N5 2.300(3) . ?
Y1 N4 2.389(3) . ?
Y1 C20 2.823(4) . ?
Y1 C21 2.790(3) . ?
Y1 C18 2.805(3) . ?
Y1 C19 2.829(3) . ?
N1 C4 1.396(4) . ?
N1 C1 1.385(4) . ?
N3 C21 1.396(4) . ?
N3 C18 1.396(4) . ?
N3 C22 1.477(4) . ?
N2 C36 1.394(4) . ?
N2 C39 1.367(4) . ?
N5 N6 1.413(4) . ?
N5 C59 1.372(4) . ?
N4 C53 1.294(5) . ?
N4 C60 1.488(5) . ?
N6 C40 1.286(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.377(5) . ?
C20 C19 1.424(5) . ?
C4 C5 1.525(5) . ?
C4 C3 1.358(5) . ?
C21 C23 1.526(4) . ?
C18 C19 1.376(5) . ?
C18 C5 1.513(5) . ?
C19 H19 0.9800 . ?
C5 C12 1.561(5) . ?
C5 C6 1.544(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.344(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.381(5) . ?
C59 C58 1.415(5) . ?
C59 C54 1.433(5) . ?
C30 C23 1.547(5) . ?
C30 C31 1.380(5) . ?
C30 C35 1.380(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.376(5) . ?
C25 C26 1.389(6) . ?
C36 C23 1.528(5) . ?
C36 C37 1.375(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.415(5) . ?
C24 C23 1.530(5) . ?
C24 C29 1.397(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.352(5) . ?
C3 H3 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.358(5) . ?
C41 C40 1.486(5) . ?
C41 C46 1.370(5) . ?
C41 C42 1.390(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(6) . ?
C6 C11 1.386(5) . ?
C6 C7 1.383(5) . ?
C54 C53 1.436(6) . ?
C54 C55 1.419(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.369(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(5) . ?
C47 C40 1.497(5) . ?
C47 C48 1.373(5) . ?
C47 C52 1.393(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.411(5) . ?
C53 H53 0.9300 . ?
C60 H60 0.9800 . ?
C60 C65 1.506(6) . ?
C60 C61 1.524(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.390(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.366(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.362(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.357(6) . ?
C38 H38 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.373(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.362(7) . ?
C55 H55 0.9300 . ?
C55 C56 1.347(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.364(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.356(6) . ?
C15 H15 0.9300 . ?
C48 H48 0.9300 . ?
C48 C49 1.388(6) . ?
C10 H10 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.390(6) . ?
C27 H27 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.383(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.373(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.359(7) . ?
C34 H34 0.9300 . ?
C44 H44 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C64 1.528(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.507(6) . ?
C51 H51 0.9300 . ?
C51 C50 1.369(7) . ?
C50 H50 0.9300 . ?
C50 C49 1.361(7) . ?
C56 H56 0.9300 . ?
C49 H49 0.9300 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.498(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.512(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
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 N1 C4 C5 -19.7(4) . . . . ?
Y1 N1 C4 C3 163.2(2) . . . . ?
Y1 N1 C1 C2 -164.9(2) . . . . ?
Y1 N3 C21 C20 -70.6(2) . . . . ?
Y1 N3 C21 C23 103.7(3) . . . . ?
Y1 N3 C18 C19 70.0(2) . . . . ?
Y1 N3 C18 C5 -105.5(3) . . . . ?
Y1 N2 C36 C23 12.4(5) . . . . ?
Y1 N2 C36 C37 -163.8(3) . . . . ?
Y1 N2 C39 C38 164.3(3) . . . . ?
Y1 N5 N6 C40 89.1(4) . . . . ?
Y1 N5 C59 C58 132.7(3) . . . . ?
Y1 N5 C59 C54 -49.5(4) . . . . ?
Y1 N4 C53 C54 22.5(5) . . . . ?
Y1 N4 C60 C65 -122.2(3) . . . . ?
Y1 N4 C60 C61 111.8(4) . . . . ?
Y1 C20 C21 N3 68.0(2) . . . . ?
Y1 C20 C21 C23 -106.0(4) . . . . ?
Y1 C20 C19 C18 -68.2(2) . . . . ?
Y1 C21 C23 C30 -85.4(3) . . . . ?
Y1 C21 C23 C36 34.2(3) . . . . ?
Y1 C21 C23 C24 156.5(2) . . . . ?
Y1 C18 C19 C20 68.4(2) . . . . ?
Y1 C18 C5 C4 -28.3(3) . . . . ?
Y1 C18 C5 C12 90.6(3) . . . . ?
Y1 C18 C5 C6 -152.8(2) . . . . ?
N1 C4 C5 C18 31.2(4) . . . . ?
N1 C4 C5 C12 -85.9(3) . . . . ?
N1 C4 C5 C6 155.2(3) . . . . ?
N1 C4 C3 C2 -0.2(4) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
N3 C21 C23 C30 -168.6(3) . . . . ?
N3 C21 C23 C36 -49.1(4) . . . . ?
N3 C21 C23 C24 73.2(4) . . . . ?
N3 C18 C19 Y1 -67.2(2) . . . . ?
N3 C18 C19 C20 1.2(4) . . . . ?
N3 C18 C5 C4 55.4(4) . . . . ?
N3 C18 C5 C12 174.3(3) . . . . ?
N3 C18 C5 C6 -69.1(4) . . . . ?
N2 C36 C23 C21 -32.6(4) . . . . ?
N2 C36 C23 C30 82.8(4) . . . . ?
N2 C36 C23 C24 -156.0(3) . . . . ?
N2 C36 C37 C38 0.5(4) . . . . ?
N2 C39 C38 C37 0.6(5) . . . . ?
N5 N6 C40 C41 -174.3(3) . . . . ?
N5 N6 C40 C47 9.8(5) . . . . ?
N5 C59 C58 C57 -178.7(4) . . . . ?
N5 C59 C54 C53 -10.7(6) . . . . ?
N5 C59 C54 C55 -179.7(3) . . . . ?
N4 C60 C65 C64 177.5(4) . . . . ?
N4 C60 C61 C62 -177.7(4) . . . . ?
N6 N5 C59 C58 -3.0(5) . . . . ?
N6 N5 C59 C54 174.8(3) . . . . ?
C20 C21 C23 C30 4.3(5) . . . . ?
C20 C21 C23 C36 123.9(4) . . . . ?
C20 C21 C23 C24 -113.8(4) . . . . ?
C4 N1 C1 C2 0.8(4) . . . . ?
C4 C5 C12 C13 20.9(5) . . . . ?
C4 C5 C12 C17 -159.5(3) . . . . ?
C4 C5 C6 C11 59.0(4) . . . . ?
C4 C5 C6 C7 -125.5(4) . . . . ?
C21 N3 C18 Y1 -71.7(2) . . . . ?
C21 N3 C18 C19 -1.7(4) . . . . ?
C21 N3 C18 C5 -177.2(3) . . . . ?
C21 C20 C19 Y1 67.9(3) . . . . ?
C21 C20 C19 C18 -0.3(4) . . . . ?
C18 N3 C21 Y1 72.1(2) . . . . ?
C18 N3 C21 C20 1.5(4) . . . . ?
C18 N3 C21 C23 175.8(3) . . . . ?
C18 C5 C12 C13 -96.0(4) . . . . ?
C18 C5 C12 C17 83.6(4) . . . . ?
C18 C5 C6 C11 -179.6(3) . . . . ?
C18 C5 C6 C7 -4.1(5) . . . . ?
C19 C20 C21 Y1 -68.7(2) . . . . ?
C19 C20 C21 N3 -0.7(4) . . . . ?
C19 C20 C21 C23 -174.7(3) . . . . ?
C19 C18 C5 C4 -119.1(4) . . . . ?
C19 C18 C5 C12 -0.2(5) . . . . ?
C19 C18 C5 C6 116.4(4) . . . . ?
C5 C4 C3 C2 -176.7(4) . . . . ?
C5 C18 C19 Y1 108.0(4) . . . . ?
C5 C18 C19 C20 176.4(3) . . . . ?
C5 C12 C13 C14 -178.9(4) . . . . ?
C5 C12 C17 C16 178.7(4) . . . . ?
C5 C6 C11 C10 177.9(4) . . . . ?
C5 C6 C7 C8 -177.3(4) . . . . ?
C1 N1 C4 C5 176.8(3) . . . . ?
C1 N1 C4 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C12 C5 C6 C11 -62.2(4) . . . . ?
C12 C5 C6 C7 113.2(4) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C12 C17 C16 C15 0.6(7) . . . . ?
C59 N5 N6 C40 -140.1(3) . . . . ?
C59 C58 C57 C56 -1.6(7) . . . . ?
C59 C54 C53 N4 26.6(7) . . . . ?
C59 C54 C55 C56 -1.7(6) . . . . ?
C30 C31 C32 C33 1.2(7) . . . . ?
C30 C35 C34 C33 0.5(7) . . . . ?
C25 C24 C23 C21 -5.1(5) . . . . ?
C25 C24 C23 C30 -122.0(4) . . . . ?
C25 C24 C23 C36 114.5(4) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C36 N2 C39 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C24 C29 C28 C27 0.6(7) . . . . ?
C22 N3 C21 Y1 -109.7(3) . . . . ?
C22 N3 C21 C20 179.7(3) . . . . ?
C22 N3 C21 C23 -6.0(5) . . . . ?
C22 N3 C18 Y1 110.1(3) . . . . ?
C22 N3 C18 C19 -179.9(3) . . . . ?
C22 N3 C18 C5 4.6(5) . . . . ?
C39 N2 C36 C23 175.9(3) . . . . ?
C39 N2 C36 C37 -0.2(4) . . . . ?
C23 C30 C31 C32 -178.8(4) . . . . ?
C23 C30 C35 C34 178.0(4) . . . . ?
C23 C36 C37 C38 -175.0(4) . . . . ?
C23 C24 C29 C28 -179.9(4) . . . . ?
C3 C4 C5 C18 -152.5(4) . . . . ?
C3 C4 C5 C12 90.5(5) . . . . ?
C3 C4 C5 C6 -28.5(5) . . . . ?
C58 C59 C54 C53 167.2(4) . . . . ?
C58 C59 C54 C55 -1.8(5) . . . . ?
C58 C57 C56 C55 -2.0(7) . . . . ?
C41 C46 C45 C44 2.1(7) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C31 C30 C23 C21 97.1(4) . . . . ?
C31 C30 C23 C36 -18.7(5) . . . . ?
C31 C30 C23 C24 -141.6(4) . . . . ?
C31 C30 C35 C34 0.5(6) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C6 C5 C12 C13 143.7(3) . . . . ?
C6 C5 C12 C17 -36.7(4) . . . . ?
C6 C11 C10 C9 -0.5(7) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C54 C59 C58 C57 3.4(6) . . . . ?
C54 C55 C56 C57 3.7(7) . . . . ?
C11 C6 C7 C8 -1.7(6) . . . . ?
C13 C12 C17 C16 -1.7(6) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C47 C52 C51 C50 2.0(7) . . . . ?
C40 C41 C46 C45 176.1(4) . . . . ?
C40 C41 C42 C43 -176.7(4) . . . . ?
C40 C47 C48 C49 -174.3(4) . . . . ?
C40 C47 C52 C51 172.8(4) . . . . ?
C37 C36 C23 C21 142.5(4) . . . . ?
C37 C36 C23 C30 -102.0(5) . . . . ?
C37 C36 C23 C24 19.1(5) . . . . ?
C53 N4 C60 C65 67.4(5) . . . . ?
C53 N4 C60 C61 -58.6(5) . . . . ?
C53 C54 C55 C56 -171.5(4) . . . . ?
C60 N4 C53 C54 -165.4(4) . . . . ?
C60 C65 C64 C63 54.1(6) . . . . ?
C60 C61 C62 C63 -58.3(6) . . . . ?
C17 C12 C13 C14 1.5(6) . . . . ?
C17 C16 C15 C14 0.8(7) . . . . ?
C7 C6 C11 C10 2.2(6) . . . . ?
C7 C8 C9 C10 2.2(7) . . . . ?
C46 C41 C40 N6 -157.0(4) . . . . ?
C46 C41 C40 C47 19.2(5) . . . . ?
C46 C41 C42 C43 2.3(6) . . . . ?
C46 C45 C44 C43 -0.6(8) . . . . ?
C29 C24 C23 C21 174.3(3) . . . . ?
C29 C24 C23 C30 57.4(4) . . . . ?
C29 C24 C23 C36 -66.2(4) . . . . ?
C29 C28 C27 C26 0.0(7) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
C26 C25 C24 C23 179.2(4) . . . . ?
C26 C25 C24 C29 -0.1(6) . . . . ?
C35 C30 C23 C21 -80.3(4) . . . . ?
C35 C30 C23 C36 163.9(3) . . . . ?
C35 C30 C23 C24 41.0(4) . . . . ?
C35 C30 C31 C32 -1.4(6) . . . . ?
C55 C54 C53 N4 -164.2(4) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C42 C41 C40 N6 21.9(5) . . . . ?
C42 C41 C40 C47 -161.9(4) . . . . ?
C42 C41 C46 C45 -2.8(6) . . . . ?
C42 C43 C44 C45 0.1(8) . . . . ?
C48 C47 C40 N6 -128.6(4) . . . . ?
C48 C47 C40 C41 55.6(5) . . . . ?
C48 C47 C52 C51 -1.8(6) . . . . ?
C52 C47 C40 N6 57.0(5) . . . . ?
C52 C47 C40 C41 -118.8(4) . . . . ?
C52 C47 C48 C49 0.1(6) . . . . ?
C52 C51 C50 C49 -0.5(8) . . . . ?
C65 C60 C61 C62 56.7(5) . . . . ?
C65 C64 C63 C62 -55.0(7) . . . . ?
C61 C60 C65 C64 -54.1(5) . . . . ?
C51 C50 C49 C48 -1.2(8) . . . . ?
C64 C63 C62 C61 57.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.372 981.6 195.0 ?
