#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:27:20 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573924.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_1573924
loop_
_publ_author_name
'Xu, Ziwei'
'Ying, Xinwen'
'Li, Yi'
'Dong, Xiaoyan'
'Liu, Jiyong'
'Wang, Shuping'
'Little, Marc A.'
'Zhang, Dahao'
'Xie, Yongshu'
'Zhang, Zibin'
'Yu, Ling'
'Huang, Feihe'
'Li, Shijun'
_publ_section_title
;
 Template-directed self-assembly of porphyrin nanorings through an imine
 condensation reaction.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5166
_journal_page_last               5173
_journal_paper_doi               10.1039/d4sc08569h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C270 H210 N30 O18 Zn3'
_chemical_formula_sum            'C270 H210 N30 O18 Zn3'
_chemical_formula_weight         4358.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-11-18 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   26.4305(13)
_cell_length_b                   26.4305(13)
_cell_length_c                   28.419(2)
_cell_measurement_reflns_used    9481
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      37.850
_cell_measurement_theta_min      2.705
_cell_volume                     17192.9(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III M28'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ZJU Bruker D8 VENTURE Metaljet PHOTON III'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69027
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        42.170
_diffrn_reflns_theta_max         42.170
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'liquid Metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_type              'Bruker Excillum Metaljet D2+'
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1083 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.5575.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_description       block
_exptl_crystal_F_000             4548
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.2082
_refine_ls_R_factor_gt           0.1363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3491
_refine_ls_wR_factor_ref         0.4048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2699
_reflns_number_total             6096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08569h2.cif
_cod_data_source_block           241031_xzw3por_ben
_cod_depositor_comments          'Adding full bibliography for 1573924.cif.'
_cod_original_cell_volume        17193(2)
_cod_database_code               1573924
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.976
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C18-C24
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim C11 \\sim C21 \\sim C23 \\sim C41 \\sim C43 \\sim C45: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
N7 \\sim C9 \\sim C17 \\sim C19 \\sim C28 \\sim C35 \\sim C37 \\sim C39: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C27(H27A,H27B), C31(H31A,H31B), C47(H47A,H47B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C13(H13), C16(H16), C35(H35), C9(H9), C37(H37), C19(H19),
 C39(H39), C22(H22), C25(H25), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C36(H36), C38(H38), C40(H40), C21(H21), C43(H43), C11(H11), C45(H45),
 C23(H23), C42(H42), C44(H44), C48(H48)
4.c Fitted hexagon refined as free rotating group:
 C17(C35,C9,C37,C19,C39), C41(C21,C43,C11,C45,C23)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 2507 electrons were 
found in a volume of 8156Å³ in 1 void per unit cell. 
This is consistent with the presence of 
21[CHCl3] per Asymmetric Unit 
which account for 2436 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Zn1 Zn 0.38300(9) 0.34844(9) 0.750000 0.1022(8) Uani 1 2 d S T P . .
O1 O 0.5625(8) 0.7645(6) 0.5036(7) 0.297(10) Uani 1 1 d . . . . .
O2 O 0.2099(5) 0.1299(5) 0.4453(3) 0.163(4) Uani 1 1 d . . . . .
O3 O 0.2994(5) -0.0185(6) 0.5151(3) 0.168(4) Uani 1 1 d . . . . .
N1 N 0.3244(5) 0.2617(6) 0.750000 0.109(4) Uani 1 2 d S T P . .
N2 N 0.3748(4) 0.3502(4) 0.6776(3) 0.097(2) Uani 1 1 d . . . . .
N3 N 0.4215(5) 0.4419(6) 0.750000 0.103(4) Uani 1 2 d S T P . .
N4 N 0.4632(7) 0.3452(8) 0.750000 0.115(4) Uani 1 2 d S T P . .
N5 N 0.6702(14) 0.3881(8) 0.750000 0.117(5) Uani 1 2 d S T P . .
N6 N 0.5635(5) 0.6785(6) 0.5206(4) 0.130(3) Uani 1 1 d . . . . .
N7 N 0.2267(5) 0.0643(5) 0.4821(4) 0.133(3) Uani 1 1 d . U . . .
C1 C 0.3058(5) 0.2244(5) 0.7121(4) 0.102(3) Uani 1 1 d . . . . .
C2 C 0.2910(7) -0.1008(7) 0.5575(4) 0.152(5) Uani 1 1 d . . . . .
H2A H 0.261180 -0.137632 0.572469 0.182 Uiso 1 1 calc R U . . .
H2B H 0.319541 -0.076863 0.582074 0.182 Uiso 1 1 calc R U . . .
C3 C 0.1941(6) 0.1186(5) 0.5952(4) 0.123(4) Uani 1 1 d . . . . .
H3 H 0.152586 0.096824 0.595117 0.148 Uiso 1 1 calc R U . . .
C4 C 0.5699(10) 0.3395(10) 0.750000 0.100(4) Uani 1 2 d S T P . .
C5 C 0.5467(9) 0.7146(12) 0.4958(6) 0.183(6) Uani 1 1 d . U . . .
C6 C 0.6180(12) 0.3350(19) 0.750000 0.107(6) Uani 1 2 d S T P . .
C7 C 0.4533(6) 0.5442(7) 0.6202(4) 0.144(4) Uani 1 1 d . . . . .
H7 H 0.425710 0.546665 0.640122 0.173 Uiso 1 1 calc R U . . .
C8 C 0.4352(5) 0.4561(6) 0.6660(4) 0.111(3) Uani 1 1 d . . . . .
C10 C 0.4002(5) 0.3982(7) 0.6497(4) 0.103(3) Uani 1 1 d . . . . .
C12 C 0.4447(5) 0.4740(6) 0.7124(4) 0.106(3) Uani 1 1 d . . . . .
C13 C 0.4821(6) 0.5876(6) 0.5837(5) 0.138(4) Uani 1 1 d . . . . .
H13 H 0.476821 0.620468 0.581030 0.166 Uiso 1 1 calc R U . . .
C14 C 0.2272(7) 0.1102(5) 0.5590(4) 0.121(4) Uani 1 1 d . . . . .
C15 C 0.2624(8) -0.0694(8) 0.5398(6) 0.180(7) Uani 1 1 d . . . . .
H15A H 0.229831 -0.095716 0.518937 0.216 Uiso 1 1 calc R U . . .
H15B H 0.245537 -0.059124 0.566765 0.216 Uiso 1 1 calc R U . . .
C16 C 0.2236(6) 0.1586(6) 0.6298(4) 0.112(4) Uani 1 1 d . . . . .
H16 H 0.202457 0.160834 0.655926 0.134 Uiso 1 1 calc R U . . .
C17 C 0.2656(6) 0.1024(5) 0.4039(3) 0.169(5) Uani 1 1 d G U . . .
C35 C 0.3244(6) 0.1190(4) 0.4061(3) 0.167(5) Uani 1 1 d G U . . .
H35 H 0.344590 0.130634 0.435257 0.201 Uiso 1 1 calc R U . . .
C9 C 0.3537(5) 0.1187(5) 0.3656(5) 0.213(6) Uani 1 1 d G U . . .
H9 H 0.393907 0.130038 0.367063 0.255 Uiso 1 1 calc R U . . .
C37 C 0.3241(7) 0.1017(5) 0.3229(4) 0.239(8) Uani 1 1 d G U . . .
H37 H 0.344162 0.101428 0.295213 0.287 Uiso 1 1 calc R U . . .
C19 C 0.2653(7) 0.0850(5) 0.3207(3) 0.274(9) Uani 1 1 d G U . . .
H19 H 0.245101 0.073414 0.291556 0.329 Uiso 1 1 calc R U . . .
C39 C 0.2360(5) 0.0854(5) 0.3612(4) 0.246(8) Uani 1 1 d G U . . .
H39 H 0.195784 0.074010 0.359749 0.295 Uiso 1 1 calc R U . . .
C18 C 0.3141(5) 0.2441(5) 0.6646(4) 0.105(3) Uani 1 1 d D . . . .
C20 C 0.3441(5) 0.3017(6) 0.6503(4) 0.099(3) Uani 1 1 d . . . . .
C22 C 0.5114(9) 0.2898(9) 0.750000 0.118(6) Uani 1 2 d S T P . .
H22 H 0.506742 0.251703 0.750000 0.141 Uiso 1 2 calc R U P . .
C24 C 0.2821(7) 0.1950(6) 0.6279(4) 0.123(4) Uani 1 1 d D . . . .
C25 C 0.5033(6) 0.4920(6) 0.5936(5) 0.124(4) Uani 1 1 d . . . . .
H25 H 0.510895 0.460581 0.595982 0.149 Uiso 1 1 calc R U . . .
C26 C 0.4653(6) 0.4991(6) 0.6267(5) 0.128(4) Uani 1 1 d . . . . .
C27 C 0.1907(6) 0.0628(6) 0.5224(4) 0.137(4) Uani 1 1 d . . . . .
H27A H 0.172812 0.023905 0.537473 0.164 Uiso 1 1 calc R U . . .
H27B H 0.158770 0.068859 0.510823 0.164 Uiso 1 1 calc R U . . .
C28 C 0.2318(8) 0.0982(7) 0.4444(6) 0.146(5) Uani 1 1 d . U . . .
C29 C 0.5186(10) 0.3976(8) 0.750000 0.132(6) Uani 1 2 d S T P . .
H29 H 0.521551 0.434954 0.750000 0.158 Uiso 1 2 calc R U P . .
C30 C 0.2783(5) 0.1636(5) 0.7261(3) 0.108(3) Uani 1 1 d . . . . .
H30 H 0.263317 0.130534 0.705974 0.130 Uiso 1 1 calc R U . . .
C31 C 0.2384(5) 0.0179(7) 0.4788(5) 0.136(4) Uani 1 1 d . . . . .
H31A H 0.249770 0.014889 0.446194 0.163 Uiso 1 1 calc R U . . .
H31B H 0.202897 -0.019352 0.486978 0.163 Uiso 1 1 calc R U . . .
C32 C 0.2862(7) 0.1488(7) 0.5577(4) 0.122(4) Uani 1 1 d . . . . .
H32 H 0.307318 0.146687 0.531401 0.146 Uiso 1 1 calc R U . . .
C33 C 0.2908(6) 0.0301(8) 0.5147(4) 0.150(5) Uani 1 1 d . . . . .
H33 H 0.312542 0.064624 0.532716 0.180 Uiso 1 1 calc R U . . .
C34 C 0.3506(5) 0.3212(7) 0.6012(4) 0.122(4) Uani 1 1 d . . . . .
H34 H 0.334430 0.297502 0.574048 0.147 Uiso 1 1 calc R U . . .
C36 C 0.4864(6) 0.5316(6) 0.7255(4) 0.146(4) Uani 1 1 d . . . . .
H36 H 0.509436 0.563598 0.705190 0.176 Uiso 1 1 calc R U . . .
C38 C 0.4666(10) 0.2945(8) 0.750000 0.130(6) Uani 1 2 d S T P . .
H38 H 0.430367 0.258895 0.750000 0.156 Uiso 1 2 calc R U P . .
C40 C 0.5278(5) 0.5337(7) 0.5586(4) 0.129(4) Uani 1 1 d . . . . .
H40 H 0.553460 0.530180 0.537152 0.154 Uiso 1 1 calc R U . . .
C41 C 0.5064(7) 0.6856(7) 0.4567(5) 0.223(6) Uani 1 1 d G U . . .
C21 C 0.5200(6) 0.6714(7) 0.4132(6) 0.252(7) Uani 1 1 d G U . . .
H21 H 0.555892 0.672018 0.408909 0.302 Uiso 1 1 calc R U . . .
C43 C 0.4810(8) 0.6565(7) 0.3760(4) 0.249(8) Uani 1 1 d G U . . .
H43 H 0.490227 0.646824 0.346203 0.299 Uiso 1 1 calc R U . . .
C11 C 0.4284(7) 0.6556(7) 0.3822(5) 0.275(9) Uani 1 1 d G U . . .
H11 H 0.401731 0.645417 0.356775 0.330 Uiso 1 1 calc R U . . .
C45 C 0.4148(6) 0.6698(8) 0.4258(7) 0.296(9) Uani 1 1 d G U . . .
H45 H 0.378899 0.669202 0.430055 0.355 Uiso 1 1 calc R U . . .
C23 C 0.4538(8) 0.6847(8) 0.4630(5) 0.296(9) Uani 1 1 d G U . . .
H23 H 0.444563 0.694395 0.492762 0.355 Uiso 1 1 calc R U . . .
C42 C 0.5694(9) 0.3919(11) 0.750000 0.125(6) Uani 1 2 d S T P . .
H42 H 0.606217 0.426960 0.750000 0.150 Uiso 1 2 calc R U P . .
C44 C 0.3171(6) 0.1904(5) 0.5916(4) 0.118(4) Uani 1 1 d . . . . .
H44 H 0.358492 0.214095 0.590864 0.142 Uiso 1 1 calc R U . . .
C46 C 0.5185(6) 0.5790(6) 0.5521(4) 0.121(4) Uani 1 1 d . . . . .
C47 C 0.5455(6) 0.6188(6) 0.5111(4) 0.138(4) Uani 1 1 d . . . . .
H47A H 0.579901 0.616268 0.500615 0.166 Uiso 1 1 calc R U . . .
H47B H 0.517037 0.605002 0.484908 0.166 Uiso 1 1 calc R U . . .
C48 C 0.3835(6) 0.3785(7) 0.6026(4) 0.117(4) Uani 1 1 d . . . . .
H48 H 0.394638 0.403273 0.575833 0.141 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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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 Zn1 N2 89.8(3) . . ?
N1 Zn1 N2 89.8(3) . 10_557 ?
N1 Zn1 N3 162.7(5) . . ?
N1 Zn1 N4 99.5(6) . . ?
N2 Zn1 N2 166.6(4) . 10_557 ?
N2 Zn1 N3 88.2(3) . . ?
N2 Zn1 N3 88.2(3) 10_557 . ?
N2 Zn1 N4 96.6(2) 10_557 . ?
N2 Zn1 N4 96.6(2) . . ?
N3 Zn1 N4 97.8(6) . . ?
C15 O3 C33 121.9(13) . . ?
C1 N1 Zn1 127.5(7) . . ?
C1 N1 Zn1 127.5(7) 10_557 . ?
C1 N1 C1 103.2(13) . 10_557 ?
C10 N2 Zn1 126.3(8) . . ?
C10 N2 C20 109.4(9) . . ?
C20 N2 Zn1 124.3(7) . . ?
C12 N3 Zn1 122.8(7) . . ?
C12 N3 Zn1 122.8(7) 10_557 . ?
C12 N3 C12 109.4(14) 10_557 . ?
C29 N4 Zn1 120.8(15) . . ?
C38 N4 Zn1 125.2(15) . . ?
C38 N4 C29 114.0(16) . . ?
C6 N5 C6 113.0(19) 3_665 . ?
C5 N6 C2 114.5(14) . 3_665 ?
C47 N6 C2 118.1(12) . 3_665 ?
C47 N6 C5 127.1(14) . . ?
C28 N7 C27 118.5(14) . . ?
C28 N7 C31 122.0(13) . . ?
C31 N7 C27 116.6(11) . . ?
N1 C1 C18 123.2(10) . . ?
N1 C1 C30 112.3(10) . . ?
C18 C1 C30 124.4(9) . . ?
N6 C2 H2A 108.8 2_655 . ?
N6 C2 H2B 108.8 2_655 . ?
H2A C2 H2B 107.7 . . ?
C15 C2 N6 113.6(11) . 2_655 ?
C15 C2 H2A 108.8 . . ?
C15 C2 H2B 108.8 . . ?
C14 C3 H3 120.7 . . ?
C16 C3 H3 120.7 . . ?
C16 C3 C14 118.5(12) . . ?
C6 C4 C22 124(3) . . ?
C6 C4 C42 125(3) . . ?
C42 C4 C22 111.6(19) . . ?
O1 C5 N6 126.7(19) . . ?
O1 C5 C41 118.9(18) . . ?
N6 C5 C41 114.4(19) . . ?
N5 C6 N5 127.0(19) 2_655 . ?
N5 C6 C4 118(4) 2_655 . ?
C4 C6 N5 115(4) . . ?
C13 C7 H7 119.4 . . ?
C26 C7 H7 119.4 . . ?
C26 C7 C13 121.2(13) . . ?
C10 C8 C26 112.8(11) . . ?
C12 C8 C10 126.3(10) . . ?
C12 C8 C26 120.8(12) . . ?
N2 C10 C8 124.9(10) . . ?
N2 C10 C48 106.7(11) . . ?
C8 C10 C48 128.3(11) . . ?
N3 C12 C8 127.7(12) . . ?
N3 C12 C36 110.0(11) . . ?
C8 C12 C36 122.1(12) . . ?
C7 C13 H13 121.3 . . ?
C46 C13 C7 117.3(13) . . ?
C46 C13 H13 121.3 . . ?
C3 C14 C27 115.3(13) . . ?
C32 C14 C3 117.3(11) . . ?
C32 C14 C27 126.9(13) . . ?
O3 C15 C2 114.2(15) . . ?
O3 C15 H15A 108.7 . . ?
O3 C15 H15B 108.7 . . ?
C2 C15 H15A 108.7 . . ?
C2 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C3 C16 H16 119.0 . . ?
C24 C16 C3 122.1(11) . . ?
C24 C16 H16 119.0 . . ?
C35 C17 C39 120.0 . . ?
C35 C17 C28 123.1(11) . . ?
C39 C17 C28 116.8(11) . . ?
C17 C35 H35 120.0 . . ?
C9 C35 C17 120.0 . . ?
C9 C35 H35 120.0 . . ?
C35 C9 H9 120.0 . . ?
C37 C9 C35 120.0 . . ?
C37 C9 H9 120.0 . . ?
C9 C37 H37 120.0 . . ?
C19 C37 C9 120.0 . . ?
C19 C37 H37 120.0 . . ?
C37 C19 H19 120.0 . . ?
C37 C19 C39 120.0 . . ?
C39 C19 H19 120.0 . . ?
C17 C39 H39 120.0 . . ?
C19 C39 C17 120.0 . . ?
C19 C39 H39 120.0 . . ?
C1 C18 C24 114.4(10) . . ?
C20 C18 C1 125.4(9) . . ?
C20 C18 C24 120.0(10) . . ?
N2 C20 C18 127.8(10) . . ?
N2 C20 C34 107.4(11) . . ?
C18 C20 C34 124.7(12) . . ?
C4 C22 H22 118.5 . . ?
C38 C22 C4 123(2) . . ?
C38 C22 H22 118.5 . . ?
C16 C24 C18 121.6(12) . . ?
C16 C24 C44 121.6(11) . . ?
C44 C24 C18 116.8(13) . . ?
C26 C25 H25 121.9 . . ?
C40 C25 H25 121.9 . . ?
C40 C25 C26 116.2(12) . . ?
C7 C26 C8 119.0(14) . . ?
C7 C26 C25 119.5(13) . . ?
C25 C26 C8 121.4(13) . . ?
N7 C27 C14 111.7(11) . . ?
N7 C27 H27A 109.3 . . ?
N7 C27 H27B 109.3 . . ?
C14 C27 H27A 109.3 . . ?
C14 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
O2 C28 N7 120.5(16) . . ?
O2 C28 C17 116.8(16) . . ?
N7 C28 C17 122.6(16) . . ?
N4 C29 H29 121.3 . . ?
C42 C29 N4 117.5(18) . . ?
C42 C29 H29 121.3 . . ?
C1 C30 H30 127.0 . . ?
C30 C30 C1 106.0(5) 10_557 . ?
C30 C30 H30 127.0 10_557 . ?
N7 C31 H31A 109.9 . . ?
N7 C31 H31B 109.9 . . ?
N7 C31 C33 108.9(11) . . ?
H31A C31 H31B 108.3 . . ?
C33 C31 H31A 109.9 . . ?
C33 C31 H31B 109.9 . . ?
C14 C32 H32 117.5 . . ?
C14 C32 C44 124.9(12) . . ?
C44 C32 H32 117.5 . . ?
O3 C33 C31 109.7(11) . . ?
O3 C33 H33 125.2 . . ?
C31 C33 H33 125.2 . . ?
C20 C34 H34 127.2 . . ?
C48 C34 C20 105.6(11) . . ?
C48 C34 H34 127.2 . . ?
C12 C36 H36 127.4 . . ?
C36 C36 C12 105.3(7) 10_557 . ?
C36 C36 H36 127.4 10_557 . ?
N4 C38 H38 115.9 . . ?
C22 C38 N4 128.3(19) . . ?
C22 C38 H38 115.9 . . ?
C25 C40 H40 117.1 . . ?
C46 C40 C25 125.8(13) . . ?
C46 C40 H40 117.1 . . ?
C21 C41 C5 126.8(14) . . ?
C21 C41 C23 120.0 . . ?
C23 C41 C5 111.8(14) . . ?
C41 C21 H21 120.0 . . ?
C41 C21 C43 120.0 . . ?
C43 C21 H21 120.0 . . ?
C21 C43 H43 120.0 . . ?
C21 C43 C11 120.0 . . ?
C11 C43 H43 120.0 . . ?
C43 C11 H11 120.0 . . ?
C45 C11 C43 120.0 . . ?
C45 C11 H11 120.0 . . ?
C11 C45 H45 120.0 . . ?
C23 C45 C11 120.0 . . ?
C23 C45 H45 120.0 . . ?
C41 C23 H23 120.0 . . ?
C45 C23 C41 120.0 . . ?
C45 C23 H23 120.0 . . ?
C4 C42 C29 125.7(19) . . ?
C4 C42 H42 117.1 . . ?
C29 C42 H42 117.1 . . ?
C24 C44 H44 122.6 . . ?
C32 C44 C24 114.8(12) . . ?
C32 C44 H44 122.6 . . ?
C13 C46 C47 120.5(14) . . ?
C40 C46 C13 119.7(12) . . ?
C40 C46 C47 119.8(14) . . ?
N6 C47 C46 114.2(11) . . ?
N6 C47 H47A 108.7 . . ?
N6 C47 H47B 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C10 C48 H48 124.6 . . ?
C34 C48 C10 110.9(11) . . ?
C34 C48 H48 124.6 . . ?
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
Zn1 N1 2.025(14) . ?
Zn1 N2 2.073(8) . ?
Zn1 N2 2.073(8) 10_557 ?
Zn1 N3 2.151(13) . ?
Zn1 N4 2.163(15) . ?
O1 C5 1.19(2) . ?
O2 C28 1.235(16) . ?
O3 C15 1.393(16) . ?
O3 C33 1.410(15) . ?
N1 C1 1.376(12) . ?
N1 C1 1.376(12) 10_557 ?
N2 C10 1.356(12) . ?
N2 C20 1.365(12) . ?
N3 C12 1.310(13) 10_557 ?
N3 C12 1.310(13) . ?
N4 C29 1.428(19) . ?
N4 C38 1.387(19) . ?
N5 C6 1.39(2) . ?
N5 C6 1.32(2) 3_665 ?
N6 C2 1.480(15) 3_665 ?
N6 C5 1.426(18) . ?
N6 C47 1.428(14) . ?
N7 C27 1.477(14) . ?
N7 C28 1.359(17) . ?
N7 C31 1.407(13) . ?
C1 C18 1.423(14) . ?
C1 C30 1.450(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C15 1.464(19) . ?
C3 H3 0.9500 . ?
C3 C14 1.437(16) . ?
C3 C16 1.366(14) . ?
C4 C6 1.34(2) . ?
C4 C22 1.44(2) . ?
C4 C42 1.39(2) . ?
C5 C41 1.46(2) . ?
C7 H7 0.9500 . ?
C7 C13 1.449(16) . ?
C7 C26 1.392(15) . ?
C8 C10 1.412(14) . ?
C8 C12 1.381(14) . ?
C8 C26 1.506(16) . ?
C10 C48 1.425(15) . ?
C12 C36 1.413(15) . ?
C13 H13 0.9500 . ?
C13 C46 1.414(16) . ?
C14 C27 1.541(16) . ?
C14 C32 1.373(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C24 1.352(14) . ?
C17 C35 1.3900 . ?
C17 C39 1.3900 . ?
C17 C28 1.426(18) . ?
C35 H35 0.9500 . ?
C35 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C39 1.3900 . ?
C39 H39 0.9500 . ?
C18 C20 1.380(13) . ?
C18 C24 1.543(12) . ?
C20 C34 1.468(14) . ?
C22 H22 0.9500 . ?
C22 C38 1.25(2) . ?
C24 C44 1.434(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.454(16) . ?
C25 C40 1.383(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C42 1.42(2) . ?
C30 C30 1.359(17) 10_557 ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.619(16) . ?
C32 H32 0.9500 . ?
C32 C44 1.382(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C48 1.316(14) . ?
C36 C36 1.39(2) 10_557 ?
C36 H36 0.9500 . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C40 C46 1.350(16) . ?
C41 C21 1.3900 . ?
C41 C23 1.3900 . ?
C21 H21 0.9500 . ?
C21 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C23 1.3900 . ?
C23 H23 0.9500 . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C46 C47 1.489(16) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48 0.9500 . ?
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
Zn1 N1 C1 C18 -16.6(16) . . . . ?
Zn1 N1 C1 C30 162.2(8) . . . . ?
Zn1 N2 C10 C8 -2.3(15) . . . . ?
Zn1 N2 C10 C48 178.7(7) . . . . ?
Zn1 N2 C20 C18 -0.9(14) . . . . ?
Zn1 N2 C20 C34 -178.2(7) . . . . ?
Zn1 N3 C12 C8 19.7(17) . . . . ?
Zn1 N3 C12 C36 -155.7(8) . . . . ?
Zn1 N4 C29 C42 180.0 . . . . ?
Zn1 N4 C38 C22 180.0 . . . . ?
O1 C5 C41 C21 105(2) . . . . ?
O1 C5 C41 C23 -61(3) . . . . ?
N1 C1 C18 C20 4.0(17) . . . . ?
N1 C1 C18 C24 -171.5(11) . . . . ?
N1 C1 C30 C30 2.0(9) . . . 10_557 ?
N2 C10 C48 C34 -1.2(13) . . . . ?
N2 C20 C34 C48 -0.5(12) . . . . ?
N3 C12 C36 C36 0.1(10) . . . 10_557 ?
N4 C29 C42 C4 0.0 . . . . ?
N6 C2 C15 O3 -54.5(19) 2_655 . . . ?
N6 C5 C41 C21 -74(2) . . . . ?
N6 C5 C41 C23 119.5(12) . . . . ?
N7 C31 C33 O3 174.6(11) . . . . ?
C1 N1 C1 C18 178.0(6) 10_557 . . . ?
C1 N1 C1 C30 -3.1(15) 10_557 . . . ?
C1 C18 C20 N2 5.2(18) . . . . ?
C1 C18 C20 C34 -178.0(10) . . . . ?
C1 C18 C24 C16 56.8(14) . . . . ?
C1 C18 C24 C44 -123.9(11) . . . . ?
C2 N6 C5 O1 -4(3) 3_665 . . . ?
C2 N6 C5 C41 175.0(13) 3_665 . . . ?
C2 N6 C47 C46 60.9(15) 3_665 . . . ?
C3 C14 C27 N7 169.7(11) . . . . ?
C3 C14 C32 C44 8.3(17) . . . . ?
C3 C16 C24 C18 173.8(11) . . . . ?
C3 C16 C24 C44 -5.5(18) . . . . ?
C4 C22 C38 N4 0.0 . . . . ?
C5 N6 C47 C46 -124.6(15) . . . . ?
C5 C41 C21 C43 -165.0(19) . . . . ?
C5 C41 C23 C45 167.1(17) . . . . ?
C6 N5 C6 N5 0.0 3_665 . . 2_655 ?
C6 N5 C6 C4 180.0 3_665 . . . ?
C6 C4 C22 C38 180.0 . . . . ?
C6 C4 C42 C29 180.0 . . . . ?
C7 C13 C46 C40 -3.9(19) . . . . ?
C7 C13 C46 C47 174.7(12) . . . . ?
C8 C10 C48 C34 179.9(11) . . . . ?
C8 C12 C36 C36 -175.7(9) . . . 10_557 ?
C10 N2 C20 C18 177.0(10) . . . . ?
C10 N2 C20 C34 -0.2(11) . . . . ?
C10 C8 C12 N3 -3(2) . . . . ?
C10 C8 C12 C36 171.6(11) . . . . ?
C10 C8 C26 C7 118.9(12) . . . . ?
C10 C8 C26 C25 -56.7(14) . . . . ?
C12 N3 C12 C8 175.3(7) 10_557 . . . ?
C12 N3 C12 C36 -0.1(17) 10_557 . . . ?
C12 C8 C10 N2 -6.9(18) . . . . ?
C12 C8 C10 C48 171.8(11) . . . . ?
C12 C8 C26 C7 -63.5(15) . . . . ?
C12 C8 C26 C25 120.8(13) . . . . ?
C13 C7 C26 C8 178.5(11) . . . . ?
C13 C7 C26 C25 -5.7(18) . . . . ?
C13 C46 C47 N6 37.1(17) . . . . ?
C14 C3 C16 C24 8.0(17) . . . . ?
C14 C32 C44 C24 -5.6(16) . . . . ?
C15 O3 C33 C31 -77.8(15) . . . . ?
C16 C3 C14 C27 178.0(11) . . . . ?
C16 C3 C14 C32 -9.1(16) . . . . ?
C16 C24 C44 C32 3.9(16) . . . . ?
C17 C35 C9 C37 0.0 . . . . ?
C35 C17 C39 C19 0.0 . . . . ?
C35 C17 C28 O2 119.6(14) . . . . ?
C35 C17 C28 N7 -56.0(17) . . . . ?
C35 C9 C37 C19 0.0 . . . . ?
C9 C37 C19 C39 0.0 . . . . ?
C37 C19 C39 C17 0.0 . . . . ?
C39 C17 C35 C9 0.0 . . . . ?
C39 C17 C28 O2 -64.3(15) . . . . ?
C39 C17 C28 N7 120.1(12) . . . . ?
C18 C1 C30 C30 -179.2(9) . . . 10_557 ?
C18 C20 C34 C48 -177.8(11) . . . . ?
C18 C24 C44 C32 -175.4(10) . . . . ?
C20 N2 C10 C8 179.8(10) . . . . ?
C20 N2 C10 C48 0.8(11) . . . . ?
C20 C18 C24 C16 -119.0(12) . . . . ?
C20 C18 C24 C44 60.3(14) . . . . ?
C20 C34 C48 C10 1.0(14) . . . . ?
C22 C4 C6 N5 0.0 . . . 2_655 ?
C22 C4 C6 N5 180.0 . . . . ?
C22 C4 C42 C29 0.0 . . . . ?
C24 C18 C20 N2 -179.6(11) . . . . ?
C24 C18 C20 C34 -2.8(16) . . . . ?
C25 C40 C46 C13 2(2) . . . . ?
C25 C40 C46 C47 -176.7(12) . . . . ?
C26 C7 C13 C46 6.0(18) . . . . ?
C26 C8 C10 N2 170.5(10) . . . . ?
C26 C8 C10 C48 -10.8(17) . . . . ?
C26 C8 C12 N3 179.5(12) . . . . ?
C26 C8 C12 C36 -5.6(18) . . . . ?
C26 C25 C40 C46 -1.4(18) . . . . ?
C27 N7 C28 O2 5(2) . . . . ?
C27 N7 C28 C17 -179.9(11) . . . . ?
C27 N7 C31 C33 -79.8(13) . . . . ?
C27 C14 C32 C44 -179.6(11) . . . . ?
C28 N7 C27 C14 -90.4(14) . . . . ?
C28 N7 C31 C33 120.0(13) . . . . ?
C28 C17 C35 C9 176.0(13) . . . . ?
C28 C17 C39 C19 -176.2(12) . . . . ?
C29 N4 C38 C22 0.0 . . . . ?
C30 C1 C18 C20 -174.7(10) . . . . ?
C30 C1 C18 C24 9.8(16) . . . . ?
C31 N7 C27 C14 108.7(12) . . . . ?
C31 N7 C28 O2 164.5(13) . . . . ?
C31 N7 C28 C17 -20(2) . . . . ?
C32 C14 C27 N7 -2.5(18) . . . . ?
C33 O3 C15 C2 -149.4(12) . . . . ?
C38 N4 C29 C42 0.0 . . . . ?
C40 C25 C26 C7 3.3(16) . . . . ?
C40 C25 C26 C8 179.0(11) . . . . ?
C40 C46 C47 N6 -144.3(12) . . . . ?
C41 C21 C43 C11 0.0 . . . . ?
C21 C41 C23 C45 0.0 . . . . ?
C21 C43 C11 C45 0.0 . . . . ?
C43 C11 C45 C23 0.0 . . . . ?
C11 C45 C23 C41 0.0 . . . . ?
C23 C41 C21 C43 0.0 . . . . ?
C42 C4 C6 N5 180.0 . . . 2_655 ?
C42 C4 C6 N5 0.0 . . . . ?
C42 C4 C22 C38 0.0 . . . . ?
C47 N6 C5 O1 -179(2) . . . . ?
C47 N6 C5 C41 0(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 -0.012 -0.337 -0.433 8156.5 2507.2 '42 CHCl3'
