#------------------------------------------------------------------------------
#$Date: 2023-08-01 02:00:09 +0300 (Tue, 01 Aug 2023) $
#$Revision: 285400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713618.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_7713618
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         'C57 H51 N4 O2 Y'
_chemical_formula_sum            'C57 H51 N4 O2 Y'
_chemical_formula_weight         912.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-13 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.4700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3399(9)
_cell_length_b                   24.627(2)
_cell_length_c                   20.7916(19)
_cell_measurement_reflns_used    7123
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      20.546
_cell_measurement_theta_min      2.156
_cell_volume                     5236.6(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (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 0.992
_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  0.1292
_diffrn_reflns_av_unetI/netI     0.1180
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61104
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1061 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.7094. 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    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11966
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5989
_reflns_number_total             11966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01714a2.cif
_cod_data_source_block           5c
_cod_database_code               7713618
_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   0.802
_shelx_estimated_absorpt_t_min   0.785
_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. Uiso/Uaniso restraints and constraints
C54 \\sim C55 \\sim C56 \\sim C53 \\sim O2 \\sim C52: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C20(H20), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C37(H37), C38(H38), C29(H29), C25(H25), C39(H39), C17(H17), C7(H7),
 C3(H3), C11(H11), C35(H35), C28(H28), C8(H8), C31(H31), C9(H9), C0AA(H0AA),
 C15(H15), C2(H2), C16(H16), C27(H27), C14(H14), C10(H10), C40(H40), C26(H26),
 C46(H46), C48(H48), C34(H34), C45(H45), C43(H43), C49(H49), C01J(H01J),
 C33(H33), C32(H32), C44(H44), C51(H51)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C52(H52A,H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.16854(3) 0.51798(2) 0.79820(2) 0.04142(12) Uani 1 1 d . . . . .
N3 N 0.1533(2) 0.47028(10) 0.67297(13) 0.0367(7) Uani 1 1 d . . . . .
O1 O 0.3293(3) 0.59000(10) 0.83357(13) 0.0656(8) Uani 1 1 d . . . . .
N2 N -0.0171(3) 0.46316(11) 0.78124(14) 0.0463(7) Uani 1 1 d . . . . .
N1 N 0.1139(3) 0.58301(11) 0.71712(13) 0.0416(7) Uani 1 1 d . . . . .
C21 C 0.1729(3) 0.42549(12) 0.71452(15) 0.0357(8) Uani 1 1 d . . . . .
C12 C 0.4035(3) 0.58437(14) 0.66701(16) 0.0397(8) Uani 1 1 d . . . . .
C4 C 0.1546(3) 0.58940(13) 0.65752(16) 0.0389(8) Uani 1 1 d . . . . .
C5 C 0.2720(3) 0.55548(13) 0.64314(15) 0.0369(8) Uani 1 1 d . . . . .
C20 C 0.2971(3) 0.43024(13) 0.74805(16) 0.0406(8) Uani 1 1 d . . . . .
H20 H 0.344769 0.401476 0.774131 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3538(3) 0.47799(13) 0.72677(16) 0.0391(8) Uani 1 1 d . . . . .
H19 H 0.447268 0.486661 0.735055 0.047 Uiso 1 1 calc R . . . .
N4 N 0.2969(3) 0.47817(13) 0.89969(15) 0.0576(8) Uani 1 1 d . . . . .
C18 C 0.2648(3) 0.50215(13) 0.67969(16) 0.0349(8) Uani 1 1 d . . . . .
C6 C 0.2719(3) 0.54530(15) 0.56998(17) 0.0420(9) Uani 1 1 d . . . . .
C36 C -0.0481(3) 0.41865(13) 0.74141(16) 0.0406(8) Uani 1 1 d . . . . .
C24 C 0.1162(3) 0.34309(13) 0.77533(17) 0.0425(9) Uani 1 1 d . . . . .
C13 C 0.4063(3) 0.63661(14) 0.69032(18) 0.0492(9) Uani 1 1 d . . . . .
H13 H 0.328214 0.653980 0.694655 0.059 Uiso 1 1 calc R . . . .
C37 C -0.1806(3) 0.41240(15) 0.72766(18) 0.0513(10) Uani 1 1 d . . . . .
H37 H -0.225299 0.385437 0.702065 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0654(3) 0.38452(13) 0.72203(16) 0.0384(8) Uani 1 1 d . . . . .
C38 C -0.2361(4) 0.45469(16) 0.75976(19) 0.0575(11) Uani 1 1 d . . . . .
H38 H -0.324793 0.461258 0.759512 0.069 Uiso 1 1 calc R . . . .
C30 C 0.0234(4) 0.35164(14) 0.65994(18) 0.0471(9) Uani 1 1 d . . . . .
C29 C 0.2157(4) 0.30713(14) 0.76499(19) 0.0528(10) Uani 1 1 d . . . . .
H29 H 0.253506 0.310141 0.727229 0.063 Uiso 1 1 calc R . . . .
C25 C 0.0635(4) 0.33857(15) 0.83167(18) 0.0564(10) Uani 1 1 d . . . . .
H25 H -0.001359 0.362619 0.840012 0.068 Uiso 1 1 calc R . . . .
C39 C -0.1354(4) 0.48402(15) 0.79114(19) 0.0541(10) Uani 1 1 d . . . . .
H39 H -0.145306 0.514539 0.816306 0.065 Uiso 1 1 calc R . . . .
C17 C 0.5220(3) 0.56025(15) 0.65959(18) 0.0519(10) Uani 1 1 d . . . . .
H17 H 0.522541 0.525459 0.642241 0.062 Uiso 1 1 calc R . . . .
C7 C 0.2759(3) 0.58884(15) 0.52842(19) 0.0527(10) Uani 1 1 d . . . . .
H7 H 0.276413 0.624004 0.544761 0.063 Uiso 1 1 calc R . . . .
C22 C 0.0310(3) 0.48164(14) 0.62866(16) 0.0436(8) Uani 1 1 d . . . . .
H22A H -0.016993 0.509598 0.646994 0.065 Uiso 1 1 calc GR . . . .
H22B H -0.020984 0.449236 0.622837 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.051620 0.493472 0.587358 0.065 Uiso 1 1 calc GR . . . .
C3 C 0.0779(3) 0.62649(15) 0.62089(19) 0.0533(10) Uani 1 1 d . . . . .
H3 H 0.086094 0.637600 0.578927 0.064 Uiso 1 1 calc R . . . .
C11 C 0.2768(4) 0.49366(16) 0.54385(19) 0.0560(10) Uani 1 1 d . . . . .
H11 H 0.275681 0.463537 0.570728 0.067 Uiso 1 1 calc R . . . .
C35 C 0.0866(4) 0.35442(16) 0.60646(19) 0.0612(11) Uani 1 1 d . . . . .
H35 H 0.158491 0.377275 0.607404 0.073 Uiso 1 1 calc R . . . .
C47 C 0.3932(4) 0.43542(18) 0.90683(18) 0.0598(11) Uani 1 1 d . . . . .
C28 C 0.2588(4) 0.26747(16) 0.8094(2) 0.0635(11) Uani 1 1 d . . . . .
H28 H 0.324114 0.243440 0.801557 0.076 Uiso 1 1 calc R . . . .
C8 C 0.2792(4) 0.58078(19) 0.4625(2) 0.0646(12) Uani 1 1 d . . . . .
H8 H 0.278659 0.610530 0.434919 0.078 Uiso 1 1 calc R . . . .
C31 C -0.0777(4) 0.31457(15) 0.6578(2) 0.0657(12) Uani 1 1 d . . . . .
H31 H -0.117954 0.309686 0.694534 0.079 Uiso 1 1 calc R . . . .
C9 C 0.2832(4) 0.52922(19) 0.4379(2) 0.0638(12) Uani 1 1 d . . . . .
H9 H 0.285788 0.523780 0.393814 0.077 Uiso 1 1 calc R . . . .
C0AA C 0.0094(4) 0.61749(15) 0.71584(19) 0.0544(10) Uani 1 1 d . . . . .
H0AA H -0.038420 0.621760 0.750025 0.065 Uiso 1 1 calc R . . . .
C15 C 0.6391(4) 0.63933(18) 0.7013(2) 0.0680(12) Uani 1 1 d . . . . .
H15 H 0.717452 0.657789 0.713052 0.082 Uiso 1 1 calc R . . . .
C2 C -0.0155(4) 0.64467(17) 0.6584(2) 0.0644(12) Uani 1 1 d . . . . .
H2 H -0.081163 0.670108 0.646522 0.077 Uiso 1 1 calc R . . . .
C41 C 0.1500(5) 0.53396(18) 0.9527(2) 0.0668(12) Uani 1 1 d . . . . .
C16 C 0.6391(4) 0.58728(17) 0.6777(2) 0.0607(11) Uani 1 1 d . . . . .
H16 H 0.717777 0.570182 0.673812 0.073 Uiso 1 1 calc R . . . .
C27 C 0.2037(5) 0.26375(17) 0.8660(2) 0.0740(13) Uani 1 1 d . . . . .
H27 H 0.233417 0.237570 0.896909 0.089 Uiso 1 1 calc R . . . .
C14 C 0.5230(4) 0.66378(17) 0.7074(2) 0.0689(12) Uani 1 1 d . . . . .
H14 H 0.522629 0.699087 0.723268 0.083 Uiso 1 1 calc R . . . .
C10 C 0.2835(4) 0.48625(18) 0.4788(2) 0.0684(12) Uani 1 1 d . . . . .
H10 H 0.288148 0.451214 0.462635 0.082 Uiso 1 1 calc R . . . .
C42 C 0.0837(4) 0.55459(17) 0.8934(2) 0.0644(11) Uani 1 1 d . . . . .
O2 O 0.6408(5) 0.30287(18) 0.9139(2) 0.1319(15) Uani 1 1 d . U . . .
C40 C 0.2535(5) 0.49469(19) 0.9518(2) 0.0704(13) Uani 1 1 d . . . . .
H40 H 0.291668 0.480207 0.991344 0.084 Uiso 1 1 calc R . . . .
C26 C 0.1064(5) 0.29815(17) 0.8766(2) 0.0727(13) Uani 1 1 d . . . . .
H26 H 0.068153 0.294688 0.914176 0.087 Uiso 1 1 calc R . . . .
C46 C 0.1186(5) 0.5481(2) 1.0140(2) 0.0854(15) Uani 1 1 d . . . . .
H46 H 0.164909 0.533422 1.051744 0.102 Uiso 1 1 calc R . . . .
C48 C 0.3655(5) 0.3868(2) 0.9344(2) 0.0842(14) Uani 1 1 d . . . . .
H48 H 0.288207 0.382541 0.951758 0.101 Uiso 1 1 calc R . . . .
C34 C 0.0461(6) 0.32403(19) 0.5511(2) 0.0825(15) Uani 1 1 d . . . . .
H34 H 0.090391 0.326676 0.515386 0.099 Uiso 1 1 calc R . . . .
C45 C 0.0187(7) 0.5840(2) 1.0172(3) 0.101(2) Uani 1 1 d . . . . .
H45 H -0.003809 0.593383 1.057446 0.121 Uiso 1 1 calc R . . . .
C53 C 0.2801(5) 0.64400(18) 0.8435(3) 0.0921(15) Uani 1 1 d . U . . .
H53A H 0.259642 0.662730 0.802235 0.111 Uiso 1 1 calc R . . . .
H53B H 0.201101 0.641801 0.863440 0.111 Uiso 1 1 calc R . . . .
C43 C -0.0159(5) 0.59120(17) 0.9013(2) 0.0767(13) Uani 1 1 d . . . . .
H43 H -0.063181 0.606465 0.864154 0.092 Uiso 1 1 calc R . . . .
C49 C 0.4526(6) 0.3444(2) 0.9362(3) 0.0979(18) Uani 1 1 d . . . . .
H49 H 0.432928 0.311611 0.954656 0.117 Uiso 1 1 calc R . . . .
C01J C 0.5085(4) 0.44005(19) 0.8822(2) 0.0739(13) Uani 1 1 d . . . . .
H01J H 0.528537 0.472663 0.863411 0.089 Uiso 1 1 calc R . . . .
C50 C 0.5659(6) 0.3493(2) 0.9117(3) 0.0852(15) Uani 1 1 d . . . . .
C33 C -0.0587(7) 0.2903(2) 0.5490(3) 0.097(2) Uani 1 1 d . . . . .
H33 H -0.088339 0.271031 0.511215 0.117 Uiso 1 1 calc R . . . .
C32 C -0.1207(5) 0.28465(18) 0.6026(3) 0.0913(18) Uani 1 1 d . . . . .
H32 H -0.190888 0.260929 0.601765 0.110 Uiso 1 1 calc R . . . .
C44 C -0.0487(6) 0.6062(2) 0.9614(3) 0.0950(17) Uani 1 1 d . . . . .
H44 H -0.115626 0.631043 0.963866 0.114 Uiso 1 1 calc R . . . .
C51 C 0.5960(4) 0.3973(2) 0.8848(2) 0.0799(14) Uani 1 1 d . . . . .
H51 H 0.674393 0.401274 0.868371 0.096 Uiso 1 1 calc R . . . .
C56 C 0.4660(5) 0.5882(2) 0.8601(3) 0.0995(17) Uani 1 1 d . U . . .
H56A H 0.517346 0.575872 0.827483 0.119 Uiso 1 1 calc R . . . .
H56B H 0.480376 0.563613 0.896892 0.119 Uiso 1 1 calc R . . . .
C55 C 0.5049(6) 0.6458(2) 0.8815(3) 0.1182(19) Uani 1 1 d . U . . .
H55A H 0.559428 0.645883 0.923678 0.142 Uiso 1 1 calc R . . . .
H55B H 0.551362 0.663583 0.850143 0.142 Uiso 1 1 calc R . . . .
C54 C 0.3783(7) 0.6723(3) 0.8847(4) 0.151(2) Uani 1 1 d . U . . .
H54A H 0.359423 0.671793 0.928981 0.181 Uiso 1 1 calc R . . . .
H54B H 0.381361 0.709809 0.870759 0.181 Uiso 1 1 calc R . . . .
C52 C 0.7519(7) 0.3053(3) 0.8874(4) 0.155(3) Uani 1 1 d . U . . .
H52A H 0.731149 0.312120 0.841598 0.232 Uiso 1 1 calc GR . . . .
H52B H 0.797740 0.271370 0.894252 0.232 Uiso 1 1 calc GR . . . .
H52C H 0.806161 0.334030 0.907509 0.232 Uiso 1 1 calc GR . . . .
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
N3 Y1 C21 28.32(8) . . ?
O1 Y1 N3 120.97(8) . . ?
O1 Y1 C21 132.91(9) . . ?
O1 Y1 C20 109.14(10) . . ?
O1 Y1 C19 85.79(10) . . ?
O1 Y1 N4 77.37(9) . . ?
O1 Y1 C18 92.92(9) . . ?
N2 Y1 N3 71.84(9) . . ?
N2 Y1 O1 164.81(10) . . ?
N2 Y1 N1 100.49(10) . . ?
N2 Y1 C21 62.28(9) . . ?
N2 Y1 C20 85.56(10) . . ?
N2 Y1 C19 109.38(10) . . ?
N2 Y1 N4 102.81(10) . . ?
N2 Y1 C18 100.18(10) . . ?
N2 Y1 C42 87.16(12) . . ?
N1 Y1 N3 69.31(8) . . ?
N1 Y1 O1 78.63(9) . . ?
N1 Y1 C21 97.50(9) . . ?
N1 Y1 C20 109.65(10) . . ?
N1 Y1 C19 88.26(10) . . ?
N1 Y1 N4 156.00(10) . . ?
N1 Y1 C18 62.76(9) . . ?
N1 Y1 C42 104.68(13) . . ?
C20 Y1 N3 46.26(8) . . ?
C20 Y1 C21 27.91(9) . . ?
C20 Y1 C18 47.40(9) . . ?
C19 Y1 N3 46.46(9) . . ?
C19 Y1 C21 47.12(9) . . ?
C19 Y1 C20 29.30(9) . . ?
C19 Y1 C18 28.49(9) . . ?
N4 Y1 N3 123.92(10) . . ?
N4 Y1 C21 98.36(10) . . ?
N4 Y1 C20 78.02(10) . . ?
N4 Y1 C19 89.43(11) . . ?
N4 Y1 C18 117.91(10) . . ?
C18 Y1 N3 28.34(8) . . ?
C18 Y1 C21 47.23(9) . . ?
C42 Y1 N3 156.08(12) . . ?
C42 Y1 O1 78.50(11) . . ?
C42 Y1 C21 145.13(11) . . ?
C42 Y1 C20 145.64(13) . . ?
C42 Y1 C19 157.06(13) . . ?
C42 Y1 N4 70.98(14) . . ?
C42 Y1 C18 166.28(12) . . ?
C21 N3 Y1 77.08(17) . . ?
C21 N3 C22 124.6(3) . . ?
C18 N3 Y1 74.93(17) . . ?
C18 N3 C21 110.0(3) . . ?
C18 N3 C22 125.4(3) . . ?
C22 N3 Y1 114.87(19) . . ?
C53 O1 Y1 117.8(2) . . ?
C56 O1 Y1 132.3(3) . . ?
C56 O1 C53 108.6(3) . . ?
C36 N2 Y1 131.5(2) . . ?
C39 N2 Y1 119.6(2) . . ?
C39 N2 C36 104.7(3) . . ?
C4 N1 Y1 131.0(2) . . ?
C0AA N1 Y1 123.0(2) . . ?
C0AA N1 C4 104.9(3) . . ?
N3 C21 Y1 74.60(16) . . ?
N3 C21 C23 122.9(3) . . ?
C20 C21 Y1 73.83(19) . . ?
C20 C21 N3 106.7(3) . . ?
C20 C21 C23 130.2(3) . . ?
C23 C21 Y1 112.7(2) . . ?
C13 C12 C5 121.0(3) . . ?
C13 C12 C17 117.8(3) . . ?
C17 C12 C5 120.9(3) . . ?
N1 C4 C5 117.9(3) . . ?
C3 C4 N1 110.4(3) . . ?
C3 C4 C5 131.7(3) . . ?
C4 C5 C12 111.6(3) . . ?
C4 C5 C6 113.2(3) . . ?
C18 C5 C12 109.9(3) . . ?
C18 C5 C4 105.8(2) . . ?
C18 C5 C6 111.0(3) . . ?
C6 C5 C12 105.3(3) . . ?
C21 C20 Y1 78.25(19) . . ?
C21 C20 C19 108.2(3) . . ?
C19 C20 Y1 73.61(18) . . ?
C20 C19 Y1 77.09(18) . . ?
C18 C19 Y1 77.58(19) . . ?
C18 C19 C20 108.5(3) . . ?
C47 N4 Y1 129.9(2) . . ?
C40 N4 Y1 111.9(3) . . ?
C40 N4 C47 117.5(4) . . ?
N3 C18 Y1 76.73(17) . . ?
N3 C18 C5 122.6(3) . . ?
C5 C18 Y1 111.49(19) . . ?
C19 C18 Y1 73.93(19) . . ?
C19 C18 N3 106.6(3) . . ?
C19 C18 C5 130.6(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C11 117.4(3) . . ?
C11 C6 C5 122.8(3) . . ?
N2 C36 C23 118.0(3) . . ?
C37 C36 N2 110.6(3) . . ?
C37 C36 C23 131.4(3) . . ?
C29 C24 C23 119.3(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 C29 118.4(3) . . ?
C12 C13 C14 121.2(4) . . ?
C36 C37 C38 106.5(3) . . ?
C21 C23 C36 105.1(3) . . ?
C21 C23 C24 109.6(3) . . ?
C21 C23 C30 112.6(3) . . ?
C24 C23 C36 111.4(3) . . ?
C30 C23 C36 112.1(3) . . ?
C30 C23 C24 106.3(3) . . ?
C39 C38 C37 106.6(3) . . ?
C35 C30 C23 123.2(3) . . ?
C35 C30 C31 117.0(4) . . ?
C31 C30 C23 119.7(4) . . ?
C28 C29 C24 121.4(4) . . ?
C24 C25 C26 120.3(4) . . ?
C38 C39 N2 111.6(3) . . ?
C16 C17 C12 120.9(4) . . ?
C6 C7 C8 120.9(4) . . ?
C4 C3 C2 107.1(3) . . ?
C10 C11 C6 121.1(4) . . ?
C30 C35 C34 121.6(4) . . ?
C48 C47 N4 119.7(4) . . ?
C01J C47 N4 121.8(4) . . ?
C01J C47 C48 118.3(5) . . ?
C29 C28 C27 119.0(4) . . ?
C9 C8 C7 120.4(4) . . ?
C32 C31 C30 121.9(5) . . ?
C10 C9 C8 119.0(4) . . ?
C2 C0AA N1 111.7(3) . . ?
C14 C15 C16 119.5(4) . . ?
C0AA C2 C3 105.9(3) . . ?
C42 C41 C40 119.6(4) . . ?
C46 C41 C42 123.7(5) . . ?
C46 C41 C40 116.7(5) . . ?
C15 C16 C17 120.0(4) . . ?
C26 C27 C28 120.3(4) . . ?
C15 C14 C13 120.6(4) . . ?
C9 C10 C11 121.1(4) . . ?
C41 C42 Y1 112.7(3) . . ?
C43 C42 Y1 133.6(3) . . ?
C43 C42 C41 113.7(4) . . ?
C52 O2 C50 117.3(5) . . ?
N4 C40 C41 124.7(4) . . ?
C27 C26 C25 120.5(4) . . ?
C45 C46 C41 118.8(5) . . ?
C49 C48 C47 119.7(5) . . ?
C33 C34 C35 119.9(5) . . ?
C46 C45 C44 120.6(5) . . ?
C54 C53 O1 107.6(4) . . ?
C44 C43 C42 123.9(5) . . ?
C50 C49 C48 121.6(5) . . ?
C47 C01J C51 121.5(4) . . ?
C49 C50 O2 115.4(5) . . ?
C49 C50 C51 119.6(5) . . ?
C51 C50 O2 124.9(6) . . ?
C34 C33 C32 120.1(5) . . ?
C33 C32 C31 119.3(5) . . ?
C45 C44 C43 119.4(5) . . ?
C50 C51 C01J 119.2(5) . . ?
O1 C56 C55 106.6(4) . . ?
C54 C55 C56 103.2(4) . . ?
C53 C54 C55 108.6(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 N3 2.839(3) . ?
Y1 O1 2.468(2) . ?
Y1 N2 2.331(3) . ?
Y1 N1 2.333(3) . ?
Y1 C21 2.871(3) . ?
Y1 C20 2.816(3) . ?
Y1 C19 2.772(3) . ?
Y1 N4 2.520(3) . ?
Y1 C18 2.817(3) . ?
Y1 C42 2.452(4) . ?
N3 C21 1.397(4) . ?
N3 C18 1.385(4) . ?
N3 C22 1.477(4) . ?
O1 C53 1.450(5) . ?
O1 C56 1.440(5) . ?
N2 C36 1.383(4) . ?
N2 C39 1.370(4) . ?
N1 C4 1.375(4) . ?
N1 C0AA 1.371(4) . ?
C21 C20 1.373(4) . ?
C21 C23 1.526(4) . ?
C12 C5 1.550(4) . ?
C12 C13 1.373(5) . ?
C12 C17 1.391(4) . ?
C4 C5 1.539(4) . ?
C4 C3 1.366(4) . ?
C5 C18 1.525(4) . ?
C5 C6 1.541(5) . ?
C20 C19 1.414(4) . ?
C19 C18 1.376(4) . ?
N4 C47 1.442(5) . ?
N4 C40 1.297(5) . ?
C6 C7 1.381(5) . ?
C6 C11 1.387(5) . ?
C36 C37 1.367(4) . ?
C36 C23 1.544(5) . ?
C24 C23 1.541(4) . ?
C24 C29 1.398(5) . ?
C24 C25 1.367(5) . ?
C13 C14 1.380(5) . ?
C37 C38 1.405(5) . ?
C23 C30 1.531(5) . ?
C38 C39 1.353(5) . ?
C30 C35 1.372(5) . ?
C30 C31 1.384(5) . ?
C29 C28 1.372(5) . ?
C25 C26 1.392(5) . ?
C17 C16 1.385(5) . ?
C7 C8 1.390(5) . ?
C3 C2 1.402(5) . ?
C11 C10 1.376(5) . ?
C35 C34 1.386(5) . ?
C47 C48 1.377(5) . ?
C47 C01J 1.370(6) . ?
C28 C27 1.384(6) . ?
C8 C9 1.372(5) . ?
C31 C32 1.381(6) . ?
C9 C10 1.358(5) . ?
C0AA C2 1.359(5) . ?
C15 C16 1.373(5) . ?
C15 C14 1.365(5) . ?
C41 C42 1.414(6) . ?
C41 C40 1.444(6) . ?
C41 C46 1.406(6) . ?
C27 C26 1.358(6) . ?
C42 C43 1.396(6) . ?
O2 C50 1.377(6) . ?
O2 C52 1.347(7) . ?
C46 C45 1.367(7) . ?
C48 C49 1.375(6) . ?
C34 C33 1.361(7) . ?
C45 C44 1.376(7) . ?
C53 C54 1.412(6) . ?
C43 C44 1.393(6) . ?
C49 C50 1.350(7) . ?
C01J C51 1.384(6) . ?
C50 C51 1.364(6) . ?
C33 C32 1.372(7) . ?
C56 C55 1.521(6) . ?
C55 C54 1.473(8) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 0.209 0.102 255.6 49.4 ?
2 0.004 0.791 0.898 255.6 46.5 ?
3 0.504 0.709 0.398 255.6 47.7 ?
4 0.496 0.291 0.602 255.6 48.1 ?
