#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:43:07 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131567.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_7131567
loop_
_publ_author_name
'Wu, Weijie'
'Xu, Yinghao'
'Wang, Shoujun'
'Pang, Qingqing'
'Liu, Simin'
_publ_section_title
;
 Metal-organic rotaxane frameworks constructed from a
 cucurbit[8]uril-based ternary complex for the selective detection of
 antibiotics.
;
_journal_issue                   39
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5890
_journal_page_last               5893
_journal_paper_doi               10.1039/d3cc00950e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C28 H22 N2 O6 Zn, C24 H24 N16 O8, 12[H2O]'
_chemical_formula_sum            'C52 H70 N18 O26 Zn'
_chemical_formula_weight         1428.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.936(3)
_cell_length_b                   18.3877(14)
_cell_length_c                   21.801(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.48
_cell_measurement_theta_min      2.50
_cell_volume                     6171.5(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SAINT'
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48025
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.118
_diffrn_reflns_theta_max         53.118
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         10835
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0609
_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)+(0.1099P)²+5.4266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8752
_reflns_number_total             10835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00950e2.cif
_cod_data_source_block           wust-1
_cod_depositor_comments
'Adding full bibliography for 7131567--7131568.cif.'
_cod_original_cell_volume        6171.4(13)
_cod_database_code               7131567
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52'-O5' = C52'-O14' = C52-O5 = C52-O14
 1.3 with sigma of 0.02
 Zn1-O14'
 3 with sigma of 0.02
 Zn1-O5'
 2 with sigma of 0.02
 O5-O14 = O5'-O14'
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C14, C15
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C7 \\sim C7' \\sim C8 \\sim C8' \\sim O14 \\sim O14' \\sim C52 \\sim C52':
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2A
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C8')
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8')=Sof(C52')=Sof(H52')=Sof(O5')=Sof(O14')=1-
 FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C52)=Sof(H52)=Sof(O5)=Sof(O14)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C48(H48), C30(H30), C33(H33), C37(H37), C38(H38), C43(H43), C44(H44), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C34(H34A,H34B), C35(H35A,H35B), C40(H40A,
 H40B), C41(H41A,H41B), C46(H46A,H46B), C47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C7'(H7'), C8(H8), C8'(H8'), C10(H10),
 C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22),
  C23(H23), C24(H24), C26(H26), C52(H52), C52'(H52')
6.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 492 electrons were 
found in a volume of 1398Å³ in 1 void per unit cell. 
This is consistent with the presence of 
12[H2O] per Formula Unit 
which account for 480 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.83610(3) 0.57487(2) 0.74313(2) 0.04063(15) Uani 1 1 d D . . . .
O1 O 0.91250(15) 0.49814(11) 0.73563(14) 0.0511(6) Uani 1 1 d . . . . .
O2 O 0.85271(19) 0.40368(14) 0.77303(15) 0.0652(8) Uani 1 1 d . . . . .
O3 O 1.01641(14) 0.16759(12) 0.77286(12) 0.0449(5) Uani 1 1 d . . . . .
O4 O 1.10700(14) 0.15977(11) 0.71088(12) 0.0437(5) Uani 1 1 d . . . . .
O6 O 0.73501(14) 0.27203(12) -0.01563(10) 0.0412(5) Uani 1 1 d . . . . .
O7 O 0.44122(14) 0.21549(12) 0.11078(10) 0.0409(5) Uani 1 1 d . . . . .
O8 O 0.56921(14) 0.33134(12) 0.25043(11) 0.0423(5) Uani 1 1 d . . . . .
O9 O 0.86397(14) 0.36961(12) 0.11749(10) 0.0422(5) Uani 1 1 d . . . . .
O10 O 0.86181(14) 0.57344(12) 0.14494(11) 0.0435(5) Uani 1 1 d . . . . .
O11 O 0.56712(15) 0.53128(13) 0.28005(11) 0.0470(6) Uani 1 1 d . . . . .
O12 O 0.72360(15) 0.73644(14) 0.04548(11) 0.0513(6) Uani 1 1 d . . . . .
O13 O 0.43808(15) 0.68496(12) 0.17830(10) 0.0428(5) Uani 1 1 d . . . . .
N1 N 0.74169(18) 0.56226(14) 0.78990(15) 0.0467(7) Uani 1 1 d . . . . .
N2 N 0.07906(18) 0.47867(16) 1.07199(13) 0.0436(6) Uani 1 1 d . . . . .
N3 N 0.49311(16) 0.77071(14) 0.12064(11) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.61036(17) 0.79697(16) 0.07086(13) 0.0436(7) Uani 1 1 d . . . . .
N5 N 0.69599(16) 0.72783(14) 0.14460(12) 0.0363(6) Uani 1 1 d . . . . .
N6 N 0.58412(17) 0.71581(14) 0.20176(12) 0.0395(6) Uani 1 1 d . . . . .
N7 N 0.66405(17) 0.61346(14) 0.25804(12) 0.0372(6) Uani 1 1 d . . . . .
N8 N 0.78068(16) 0.63014(14) 0.20488(13) 0.0383(6) Uani 1 1 d . . . . .
N9 N 0.82672(16) 0.51804(14) 0.22980(13) 0.0379(6) Uani 1 1 d . . . . .
N10 N 0.70736(16) 0.49939(13) 0.27969(12) 0.0359(6) Uani 1 1 d . . . . .
N11 N 0.71231(16) 0.36809(13) 0.26902(12) 0.0357(6) Uani 1 1 d . . . . .
N12 N 0.82267(16) 0.38846(13) 0.21057(12) 0.0358(6) Uani 1 1 d . . . . .
N13 N 0.79352(16) 0.28187(14) 0.16144(12) 0.0356(6) Uani 1 1 d . . . . .
N14 N 0.66925(16) 0.27157(14) 0.20765(12) 0.0347(5) Uani 1 1 d . . . . .
N15 N 0.58780(17) 0.19506(15) 0.12157(12) 0.0390(6) Uani 1 1 d . . . . .
N16 N 0.70556(15) 0.21731(14) 0.07160(12) 0.0343(5) Uani 1 1 d . . . . .
N17 N 0.61346(16) 0.20043(15) -0.02278(12) 0.0375(6) Uani 1 1 d . . . . .
N18 N 0.49617(16) 0.17814(15) 0.02787(12) 0.0380(6) Uani 1 1 d . . . . .
C48 C 0.6393(2) 0.76397(17) 0.17774(15) 0.0377(7) Uani 1 1 d . . . . .
H48 H 0.672095 0.796400 0.211048 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7213(2) 0.61676(17) 0.82384(15) 0.0395(7) Uani 1 1 d . . . . .
H1 H 0.754650 0.658910 0.828903 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6532(2) 0.61334(18) 0.85164(16) 0.0418(7) Uani 1 1 d . . . . .
H2 H 0.641114 0.652977 0.874416 0.050 Uiso 1 1 calc R U . . .
C3 C 0.6022(2) 0.55084(18) 0.84594(18) 0.0451(8) Uani 1 1 d . . . . .
C4 C 0.6245(3) 0.4945(2) 0.8116(3) 0.0771(15) Uani 1 1 d . . . . .
H4 H 0.593504 0.451120 0.807144 0.092 Uiso 1 1 calc R U . . .
C5 C 0.6930(3) 0.5023(2) 0.7837(3) 0.0789(16) Uani 1 1 d . . . . .
H5 H 0.705616 0.464026 0.759696 0.095 Uiso 1 1 calc R U . . .
C6 C 0.5297(2) 0.5453(2) 0.87605(18) 0.0486(8) Uani 1 1 d . . . . .
C7 C 0.4884(4) 0.6058(3) 0.8900(3) 0.0427(13) Uani 0.730(8) 1 d . U P A 1
H7 H 0.506064 0.651360 0.879691 0.051 Uiso 0.730(8) 1 calc R U P A 1
C7' C 0.5182(13) 0.6082(9) 0.9208(11) 0.058(4) Uani 0.270(8) 1 d . U P A 2
H7' H 0.555794 0.647755 0.926734 0.070 Uiso 0.270(8) 1 calc R U P A 2
C8 C 0.4216(4) 0.6010(3) 0.9189(3) 0.0475(14) Uani 0.730(8) 1 d . U P A 1
H8 H 0.395476 0.643646 0.927597 0.057 Uiso 0.730(8) 1 calc R U P A 1
C8' C 0.4520(13) 0.6063(9) 0.9524(11) 0.059(4) Uani 0.270(8) 1 d . U P A 2
H8' H 0.444053 0.642016 0.980572 0.071 Uiso 0.270(8) 1 calc R U P A 2
C9 C 0.3925(2) 0.5371(2) 0.93493(19) 0.0564(10) Uani 1 1 d . . . . .
C10 C 0.4254(3) 0.4755(3) 0.9133(2) 0.0713(12) Uani 1 1 d . . . . .
H10 H 0.401521 0.430422 0.918305 0.086 Uiso 1 1 calc R U . . .
C11 C 0.4934(3) 0.4794(2) 0.8842(2) 0.0658(11) Uani 1 1 d . . . . .
H11 H 0.514410 0.437023 0.870241 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3223(3) 0.5370(2) 0.96803(19) 0.0595(10) Uani 1 1 d . . . . .
H12 H 0.305166 0.581666 0.980786 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2824(2) 0.4784(2) 0.98078(18) 0.0557(9) Uani 1 1 d . . . . .
H13 H 0.299224 0.433305 0.968705 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2132(2) 0.4812(2) 1.01284(17) 0.0512(9) Uani 1 1 d . U . . .
C15 C 0.1888(3) 0.5437(3) 1.0408(2) 0.0649(11) Uani 1 1 d . U . . .
H15 H 0.217780 0.587276 1.039411 0.078 Uiso 1 1 calc R U . . .
C16 C 0.1216(3) 0.5408(2) 1.0706(2) 0.0594(10) Uani 1 1 d . . . . .
H16 H 0.106332 0.582325 1.089636 0.071 Uiso 1 1 calc R U . . .
C17 C 0.1010(2) 0.4181(2) 1.04512(17) 0.0496(8) Uani 1 1 d . . . . .
H17 H 0.070311 0.375378 1.046372 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1671(2) 0.4179(2) 1.01618(18) 0.0534(9) Uani 1 1 d . . . . .
H18 H 0.181497 0.375137 0.998531 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0076(2) 0.4757(2) 1.10398(18) 0.0503(9) Uani 1 1 d . . . . .
H19A H 0.011218 0.517062 1.131376 0.075 Uiso 1 1 calc R U . . .
H19B H 0.012514 0.431885 1.128634 0.075 Uiso 1 1 calc R U . . .
H19C H -0.047212 0.476121 1.072636 0.075 Uiso 1 1 calc R U . . .
C20 C 0.9009(2) 0.43029(16) 0.74362(17) 0.0425(8) Uani 1 1 d . . . . .
C21 C 0.95483(19) 0.38198(15) 0.71177(15) 0.0359(7) Uani 1 1 d . . . . .
C22 C 0.9805(2) 0.40606(17) 0.65993(17) 0.0433(8) Uani 1 1 d . . . . .
H22 H 0.967264 0.453252 0.645285 0.052 Uiso 1 1 calc R U . . .
C23 C 1.0265(2) 0.36051(19) 0.62887(18) 0.0485(8) Uani 1 1 d . . . . .
H23 H 1.042276 0.376599 0.592991 0.058 Uiso 1 1 calc R U . . .
C24 C 1.0481(2) 0.29094(17) 0.65229(16) 0.0414(7) Uani 1 1 d . . . . .
H24 H 1.080159 0.260710 0.632670 0.050 Uiso 1 1 calc R U . . .
C25 C 1.02263(18) 0.26628(15) 0.70438(15) 0.0336(6) Uani 1 1 d . . . . .
C26 C 0.97451(18) 0.31184(16) 0.73379(15) 0.0344(6) Uani 1 1 d . . . . .
H26 H 0.955697 0.294969 0.768193 0.041 Uiso 1 1 calc R U . . .
C27 C 1.04837(19) 0.19213(16) 0.73181(16) 0.0358(7) Uani 1 1 d . . . . .
C28 C 0.5881(2) 0.19349(19) -0.09084(15) 0.0416(7) Uani 1 1 d . . . . .
H28A H 0.582929 0.142254 -0.101757 0.050 Uiso 1 1 calc R U . . .
H28B H 0.633524 0.213774 -0.107903 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4149(2) 0.1573(2) -0.01498(15) 0.0441(8) Uani 1 1 d . . . . .
H29A H 0.369753 0.159175 0.007499 0.053 Uiso 1 1 calc R U . . .
H29B H 0.419276 0.107429 -0.028270 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5785(2) 0.15427(17) 0.01870(15) 0.0368(7) Uani 1 1 d . . . . .
H30 H 0.576416 0.103186 0.005570 0.044 Uiso 1 1 calc R U . . .
C31 C 0.68959(19) 0.23395(16) 0.00856(14) 0.0340(6) Uani 1 1 d . . . . .
C32 C 0.5024(2) 0.19830(16) 0.08915(15) 0.0358(7) Uani 1 1 d . . . . .
C33 C 0.6427(2) 0.16593(17) 0.08451(14) 0.0363(7) Uani 1 1 d . . . . .
H33 H 0.670342 0.120307 0.102363 0.044 Uiso 1 1 calc R U . . .
C34 C 0.78998(19) 0.22587(18) 0.11468(15) 0.0387(7) Uani 1 1 d . . . . .
H34A H 0.831501 0.237288 0.090471 0.046 Uiso 1 1 calc R U . . .
H34B H 0.807288 0.180050 0.136300 0.046 Uiso 1 1 calc R U . . .
C35 C 0.6176(2) 0.20603(18) 0.18930(15) 0.0415(7) Uani 1 1 d . . . . .
H35A H 0.651995 0.164302 0.208029 0.050 Uiso 1 1 calc R U . . .
H35B H 0.567455 0.208327 0.206738 0.050 Uiso 1 1 calc R U . . .
C36 C 0.6423(2) 0.32473(17) 0.24298(14) 0.0349(7) Uani 1 1 d . . . . .
C37 C 0.76301(19) 0.27192(17) 0.21773(14) 0.0351(7) Uani 1 1 d . . . . .
H37 H 0.789869 0.229364 0.242104 0.042 Uiso 1 1 calc R U . . .
C38 C 0.79104(19) 0.34335(16) 0.25500(14) 0.0351(7) Uani 1 1 d . . . . .
H38 H 0.836804 0.334468 0.293969 0.042 Uiso 1 1 calc R U . . .
C39 C 0.82957(19) 0.34875(17) 0.15882(15) 0.0364(7) Uani 1 1 d . . . . .
C40 C 0.7074(2) 0.42908(16) 0.30967(15) 0.0384(7) Uani 1 1 d . . . . .
H40A H 0.756348 0.426865 0.346851 0.046 Uiso 1 1 calc R U . . .
H40B H 0.654812 0.424640 0.323990 0.046 Uiso 1 1 calc R U . . .
C41 C 0.8763(2) 0.45207(17) 0.23090(16) 0.0383(7) Uani 1 1 d . . . . .
H41A H 0.911897 0.444093 0.273717 0.046 Uiso 1 1 calc R U . . .
H41B H 0.915004 0.458216 0.203460 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6390(2) 0.54638(17) 0.27324(15) 0.0384(7) Uani 1 1 d . . . . .
C43 C 0.7872(2) 0.53741(16) 0.28032(15) 0.0356(7) Uani 1 1 d . . . . .
H43 H 0.829014 0.534305 0.322000 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7566(2) 0.61688(17) 0.26396(15) 0.0388(7) Uani 1 1 d . . . . .
H44 H 0.785646 0.650825 0.297376 0.047 Uiso 1 1 calc R U . . .
C45 C 0.82629(19) 0.57355(17) 0.18848(15) 0.0359(7) Uani 1 1 d . . . . .
C46 C 0.6130(2) 0.67773(18) 0.26139(16) 0.0431(8) Uani 1 1 d . . . . .
H46A H 0.562514 0.663657 0.275737 0.052 Uiso 1 1 calc R U . . .
H46B H 0.647350 0.710662 0.292744 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7818(2) 0.70255(18) 0.17880(17) 0.0428(7) Uani 1 1 d . . . . .
H47A H 0.819427 0.702630 0.150220 0.051 Uiso 1 1 calc R U . . .
H47B H 0.806010 0.736161 0.213102 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6813(2) 0.75186(18) 0.08283(15) 0.0407(7) Uani 1 1 d . . . . .
C50 C 0.5757(2) 0.80666(18) 0.12529(14) 0.0376(7) Uani 1 1 d . . . . .
H50 H 0.573582 0.858136 0.136433 0.045 Uiso 1 1 calc R U . . .
C51 C 0.4984(2) 0.71982(17) 0.16802(15) 0.0384(7) Uani 1 1 d . . . . .
C52 C 0.7393(6) 0.5540(5) 0.6169(5) 0.079(2) Uani 0.730(8) 1 d D U P A 1
H52 H 0.734270 0.556051 0.573461 0.094 Uiso 0.730(8) 1 calc R U P A 1
C52' C 0.7761(15) 0.5859(10) 0.6060(11) 0.091(5) Uani 0.270(8) 1 d D U P A 2
H52' H 0.784643 0.604748 0.568489 0.109 Uiso 0.270(8) 1 calc R U P A 2
O5 O 0.7807(8) 0.6021(4) 0.6523(4) 0.0617(19) Uani 0.730(8) 1 d D . P A 1
O5' O 0.791(2) 0.6237(8) 0.6590(9) 0.051(4) Uani 0.270(8) 1 d D . P A 2
O14 O 0.7031(4) 0.5011(3) 0.6400(3) 0.105(2) Uani 0.730(8) 1 d D U P A 1
O14' O 0.7483(14) 0.5199(9) 0.6103(8) 0.115(5) Uani 0.270(8) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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
O1 Zn1 O4 114.61(10) . 2_756 ?
O1 Zn1 N1 122.12(11) . . ?
O1 Zn1 O5 103.2(3) . . ?
O1 Zn1 O5' 109.9(8) . . ?
O4 Zn1 N1 98.01(10) 2_756 . ?
O4 Zn1 O5 109.54(19) 2_756 . ?
O4 Zn1 O5' 97.0(4) 2_756 . ?
O5 Zn1 N1 109.1(4) . . ?
O5' Zn1 N1 112.0(10) . . ?
C20 O1 Zn1 126.5(2) . . ?
C27 O4 Zn1 118.2(2) . 2_746 ?
C1 N1 Zn1 120.6(2) . . ?
C5 N1 Zn1 121.9(3) . . ?
C5 N1 C1 117.2(3) . . ?
C16 N2 C17 120.6(3) . . ?
C16 N2 C19 120.0(3) . . ?
C17 N2 C19 119.5(3) . . ?
C28 N3 C50 120.9(3) 3_665 . ?
C51 N3 C28 121.2(3) . 3_665 ?
C51 N3 C50 112.2(3) . . ?
C49 N4 C29 123.2(3) . 3_665 ?
C49 N4 C50 112.9(3) . . ?
C50 N4 C29 122.5(3) . 3_665 ?
C47 N5 C48 120.9(3) . . ?
C49 N5 C48 111.6(2) . . ?
C49 N5 C47 120.2(3) . . ?
C48 N6 C46 123.0(3) . . ?
C51 N6 C48 112.8(3) . . ?
C51 N6 C46 123.3(3) . . ?
C42 N7 C44 111.9(2) . . ?
C42 N7 C46 121.5(3) . . ?
C46 N7 C44 122.2(3) . . ?
C45 N8 C44 112.5(2) . . ?
C45 N8 C47 122.3(3) . . ?
C47 N8 C44 122.2(3) . . ?
C41 N9 C43 122.5(3) . . ?
C45 N9 C41 123.4(3) . . ?
C45 N9 C43 113.0(3) . . ?
C42 N10 C40 121.1(3) . . ?
C42 N10 C43 111.7(2) . . ?
C43 N10 C40 121.9(3) . . ?
C36 N11 C38 112.9(2) . . ?
C36 N11 C40 122.6(3) . . ?
C38 N11 C40 124.4(3) . . ?
C39 N12 C38 111.0(2) . . ?
C39 N12 C41 121.0(3) . . ?
C41 N12 C38 122.2(3) . . ?
C34 N13 C37 123.4(3) . . ?
C39 N13 C34 123.7(3) . . ?
C39 N13 C37 112.8(2) . . ?
C36 N14 C35 120.3(3) . . ?
C36 N14 C37 111.6(2) . . ?
C37 N14 C35 122.1(3) . . ?
C32 N15 C33 113.3(2) . . ?
C32 N15 C35 123.0(3) . . ?
C33 N15 C35 122.6(3) . . ?
C31 N16 C33 112.4(2) . . ?
C31 N16 C34 122.2(2) . . ?
C34 N16 C33 121.3(3) . . ?
C28 N17 C30 122.6(3) . . ?
C31 N17 C28 121.9(2) . . ?
C31 N17 C30 112.6(2) . . ?
C29 N18 C30 121.8(3) . . ?
C32 N18 C29 122.2(3) . . ?
C32 N18 C30 112.2(3) . . ?
N5 C48 H48 111.4 . . ?
N5 C48 C50 103.8(2) . . ?
N6 C48 N5 114.6(2) . . ?
N6 C48 H48 111.4 . . ?
N6 C48 C50 103.8(3) . . ?
C50 C48 H48 111.4 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.9(3) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 C6 122.2(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C3 C6 C7' 117.5(7) . . ?
C7 C6 C3 121.5(4) . . ?
C7 C6 C11 116.5(4) . . ?
C11 C6 C3 121.6(3) . . ?
C11 C6 C7' 116.9(7) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7' H7' 119.5 . . ?
C8' C7' C6 121.0(15) . . ?
C8' C7' H7' 119.5 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8 118.8 . . ?
C7' C8' H8' 123.7 . . ?
C7' C8' C9 112.6(15) . . ?
C9 C8' H8' 123.7 . . ?
C8 C9 C10 116.2(4) . . ?
C8 C9 C12 118.9(4) . . ?
C10 C9 C8' 119.2(7) . . ?
C10 C9 C12 124.6(4) . . ?
C12 C9 C8' 111.5(8) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 120.5(4) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C12 H12 117.6 . . ?
C13 C12 C9 124.8(4) . . ?
C13 C12 H12 117.6 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(4) . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C13 124.7(4) . . ?
C18 C14 C13 118.3(4) . . ?
C18 C14 C15 117.0(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 120.0(4) . . ?
N2 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 H17 119.2 . . ?
N2 C17 C18 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C14 C18 H18 119.8 . . ?
C17 C18 C14 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 C21 112.8(3) . . ?
O2 C20 O1 126.4(3) . . ?
O2 C20 C21 120.7(3) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 C26 119.8(3) . . ?
C26 C21 C20 119.3(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 C27 121.2(3) . . ?
C26 C25 C27 119.1(3) . . ?
C21 C26 C25 120.1(3) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O3 C27 O4 124.5(3) . . ?
O3 C27 C25 120.2(3) . . ?
O4 C27 C25 115.3(3) . . ?
N3 C28 H28A 108.8 3_665 . ?
N3 C28 H28B 108.8 3_665 . ?
N17 C28 N3 113.8(2) . 3_665 ?
N17 C28 H28A 108.8 . . ?
N17 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
N4 C29 H29A 108.9 3_665 . ?
N4 C29 H29B 108.9 3_665 . ?
N18 C29 N4 113.5(3) . 3_665 ?
N18 C29 H29A 108.9 . . ?
N18 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N17 C30 H30 111.6 . . ?
N17 C30 C33 103.2(2) . . ?
N18 C30 N17 114.6(3) . . ?
N18 C30 H30 111.6 . . ?
N18 C30 C33 103.7(2) . . ?
C33 C30 H30 111.6 . . ?
O6 C31 N16 125.9(3) . . ?
O6 C31 N17 126.0(3) . . ?
N16 C31 N17 108.1(2) . . ?
O7 C32 N15 126.6(3) . . ?
O7 C32 N18 125.5(3) . . ?
N15 C32 N18 107.9(3) . . ?
N15 C33 N16 114.5(3) . . ?
N15 C33 C30 102.7(2) . . ?
N15 C33 H33 111.8 . . ?
N16 C33 C30 103.5(2) . . ?
N16 C33 H33 111.8 . . ?
C30 C33 H33 111.8 . . ?
N13 C34 H34A 108.9 . . ?
N13 C34 H34B 108.9 . . ?
N16 C34 N13 113.6(2) . . ?
N16 C34 H34A 108.9 . . ?
N16 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N14 C35 H35A 108.7 . . ?
N14 C35 H35B 108.7 . . ?
N15 C35 N14 114.2(2) . . ?
N15 C35 H35A 108.7 . . ?
N15 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
O8 C36 N11 126.1(3) . . ?
O8 C36 N14 126.1(3) . . ?
N11 C36 N14 107.8(2) . . ?
N13 C37 N14 115.5(2) . . ?
N13 C37 H37 111.5 . . ?
N13 C37 C38 102.9(2) . . ?
N14 C37 H37 111.5 . . ?
N14 C37 C38 103.2(2) . . ?
C38 C37 H37 111.5 . . ?
N11 C38 N12 115.5(2) . . ?
N11 C38 C37 103.3(2) . . ?
N11 C38 H38 111.3 . . ?
N12 C38 C37 103.7(2) . . ?
N12 C38 H38 111.3 . . ?
C37 C38 H38 111.3 . . ?
O9 C39 N12 125.6(3) . . ?
O9 C39 N13 125.7(3) . . ?
N13 C39 N12 108.7(3) . . ?
N10 C40 H40A 108.7 . . ?
N10 C40 H40B 108.7 . . ?
N11 C40 N10 114.2(2) . . ?
N11 C40 H40A 108.7 . . ?
N11 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
N9 C41 N12 113.3(2) . . ?
N9 C41 H41A 108.9 . . ?
N9 C41 H41B 108.9 . . ?
N12 C41 H41A 108.9 . . ?
N12 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
O11 C42 N7 125.2(3) . . ?
O11 C42 N10 126.1(3) . . ?
N7 C42 N10 108.7(3) . . ?
N9 C43 N10 115.3(3) . . ?
N9 C43 H43 111.5 . . ?
N9 C43 C44 103.3(2) . . ?
N10 C43 H43 111.5 . . ?
N10 C43 C44 103.2(2) . . ?
C44 C43 H43 111.5 . . ?
N7 C44 N8 115.0(3) . . ?
N7 C44 C43 103.4(2) . . ?
N7 C44 H44 111.6 . . ?
N8 C44 C43 102.8(2) . . ?
N8 C44 H44 111.6 . . ?
C43 C44 H44 111.6 . . ?
O10 C45 N8 125.9(3) . . ?
O10 C45 N9 126.0(3) . . ?
N9 C45 N8 108.0(3) . . ?
N6 C46 N7 113.8(2) . . ?
N6 C46 H46A 108.8 . . ?
N6 C46 H46B 108.8 . . ?
N7 C46 H46A 108.8 . . ?
N7 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N5 C47 H47A 109.0 . . ?
N5 C47 H47B 109.0 . . ?
N8 C47 N5 112.9(3) . . ?
N8 C47 H47A 109.0 . . ?
N8 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
O12 C49 N4 125.8(3) . . ?
O12 C49 N5 126.5(3) . . ?
N4 C49 N5 107.7(3) . . ?
N3 C50 C48 103.4(2) . . ?
N3 C50 H50 111.6 . . ?
N4 C50 N3 114.7(3) . . ?
N4 C50 C48 103.3(2) . . ?
N4 C50 H50 111.6 . . ?
C48 C50 H50 111.6 . . ?
O13 C51 N3 126.4(3) . . ?
O13 C51 N6 126.3(3) . . ?
N6 C51 N3 107.2(3) . . ?
O5 C52 H52 119.7 . . ?
O5 C52 O14 120.6(9) . . ?
O14 C52 H52 119.7 . . ?
O5' C52' H52' 122.7 . . ?
O14' C52' H52' 122.7 . . ?
O14' C52' O5' 114.6(18) . . ?
C52 O5 Zn1 117.5(6) . . ?
C52' O5' Zn1 120.6(15) . . ?
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 O1 1.898(2) . ?
Zn1 O4 1.948(2) 2_756 ?
Zn1 N1 2.037(3) . ?
Zn1 O5 2.012(8) . ?
Zn1 O5' 2.001(18) . ?
O1 C20 1.280(4) . ?
O2 C20 1.223(4) . ?
O3 C27 1.224(4) . ?
O4 C27 1.287(4) . ?
O6 C31 1.220(4) . ?
O7 C32 1.230(4) . ?
O8 C36 1.223(4) . ?
O9 C39 1.231(4) . ?
O10 C45 1.224(4) . ?
O11 C42 1.224(4) . ?
O12 C49 1.217(4) . ?
O13 C51 1.223(4) . ?
N1 C1 1.335(4) . ?
N1 C5 1.334(5) . ?
N2 C16 1.333(5) . ?
N2 C17 1.346(5) . ?
N2 C19 1.482(4) . ?
N3 C28 1.447(4) 3_665 ?
N3 C50 1.453(4) . ?
N3 C51 1.380(4) . ?
N4 C29 1.449(4) 3_665 ?
N4 C49 1.371(4) . ?
N4 C50 1.443(4) . ?
N5 C48 1.455(4) . ?
N5 C47 1.454(4) . ?
N5 C49 1.379(4) . ?
N6 C48 1.438(4) . ?
N6 C46 1.443(4) . ?
N6 C51 1.376(4) . ?
N7 C42 1.364(4) . ?
N7 C44 1.448(4) . ?
N7 C46 1.448(4) . ?
N8 C44 1.457(4) . ?
N8 C45 1.369(4) . ?
N8 C47 1.450(4) . ?
N9 C41 1.445(4) . ?
N9 C43 1.447(4) . ?
N9 C45 1.360(4) . ?
N10 C40 1.449(4) . ?
N10 C42 1.369(4) . ?
N10 C43 1.449(4) . ?
N11 C36 1.370(4) . ?
N11 C38 1.440(4) . ?
N11 C40 1.444(4) . ?
N12 C38 1.460(4) . ?
N12 C39 1.372(4) . ?
N12 C41 1.449(4) . ?
N13 C34 1.440(4) . ?
N13 C37 1.444(4) . ?
N13 C39 1.365(4) . ?
N14 C35 1.456(4) . ?
N14 C36 1.380(4) . ?
N14 C37 1.453(4) . ?
N15 C32 1.363(4) . ?
N15 C33 1.439(4) . ?
N15 C35 1.444(4) . ?
N16 C31 1.366(4) . ?
N16 C33 1.456(4) . ?
N16 C34 1.437(4) . ?
N17 C28 1.439(4) . ?
N17 C30 1.452(4) . ?
N17 C31 1.375(4) . ?
N18 C29 1.439(4) . ?
N18 C30 1.445(4) . ?
N18 C32 1.365(4) . ?
C48 H48 0.9800 . ?
C48 C50 1.533(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C3 C4 1.377(5) . ?
C3 C6 1.472(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(7) . ?
C6 C7' 1.55(2) . ?
C6 C11 1.375(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(7) . ?
C7' H7' 0.9300 . ?
C7' C8' 1.40(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.343(7) . ?
C8' H8' 0.9300 . ?
C8' C9 1.57(2) . ?
C9 C10 1.381(6) . ?
C9 C12 1.479(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.318(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.451(5) . ?
C14 C15 1.402(6) . ?
C14 C18 1.387(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.360(5) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.523(4) . ?
C21 C22 1.371(5) . ?
C21 C26 1.384(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C25 C26 1.398(4) . ?
C25 C27 1.503(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C33 1.547(4) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C37 H37 0.9800 . ?
C37 C38 1.548(4) . ?
C38 H38 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43 0.9800 . ?
C43 C44 1.552(4) . ?
C44 H44 0.9800 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C50 H50 0.9800 . ?
C52 H52 0.9300 . ?
C52 O5 1.245(11) . ?
C52 O14 1.298(10) . ?
C52' H52' 0.9300 . ?
C52' O5' 1.316(18) . ?
C52' O14' 1.304(17) . ?
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 O1 C20 O2 -20.8(5) . . . . ?
Zn1 O1 C20 C21 159.1(2) . . . . ?
Zn1 O4 C27 O3 -11.3(4) 2_746 . . . ?
Zn1 O4 C27 C25 165.94(19) 2_746 . . . ?
Zn1 N1 C1 C2 174.1(3) . . . . ?
Zn1 N1 C5 C4 -175.5(4) . . . . ?
O1 C20 C21 C22 -26.3(4) . . . . ?
O1 C20 C21 C26 156.7(3) . . . . ?
O2 C20 C21 C22 153.7(3) . . . . ?
O2 C20 C21 C26 -23.3(5) . . . . ?
O4 Zn1 O1 C20 136.2(3) 2_756 . . . ?
N1 Zn1 O1 C20 18.3(3) . . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N2 C17 C18 C14 -0.9(6) . . . . ?
N5 C48 C50 N3 113.1(3) . . . . ?
N5 C48 C50 N4 -6.8(3) . . . . ?
N6 C48 C50 N3 -7.0(3) . . . . ?
N6 C48 C50 N4 -126.9(3) . . . . ?
N9 C43 C44 N7 122.0(3) . . . . ?
N9 C43 C44 N8 2.0(3) . . . . ?
N10 C43 C44 N7 1.5(3) . . . . ?
N10 C43 C44 N8 -118.5(2) . . . . ?
N13 C37 C38 N11 128.6(2) . . . . ?
N13 C37 C38 N12 7.8(3) . . . . ?
N14 C37 C38 N11 8.1(3) . . . . ?
N14 C37 C38 N12 -112.7(2) . . . . ?
N17 C30 C33 N15 119.6(3) . . . . ?
N17 C30 C33 N16 0.1(3) . . . . ?
N18 C30 C33 N15 -0.3(3) . . . . ?
N18 C30 C33 N16 -119.7(2) . . . . ?
C48 N5 C47 N8 86.5(4) . . . . ?
C48 N5 C49 O12 173.1(3) . . . . ?
C48 N5 C49 N4 -6.5(3) . . . . ?
C48 N6 C46 N7 -79.5(4) . . . . ?
C48 N6 C51 O13 -180.0(3) . . . . ?
C48 N6 C51 N3 -0.2(3) . . . . ?
C1 N1 C5 C4 -1.0(8) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 C6 179.1(3) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C2 C3 C6 C7 24.6(6) . . . . ?
C2 C3 C6 C7' -6.7(10) . . . . ?
C2 C3 C6 C11 -163.6(4) . . . . ?
C3 C4 C5 N1 2.0(9) . . . . ?
C3 C6 C7 C8 -179.1(5) . . . . ?
C3 C6 C7' C8' -178.6(13) . . . . ?
C3 C6 C11 C10 179.5(4) . . . . ?
C4 C3 C6 C7 -156.5(5) . . . . ?
C4 C3 C6 C7' 172.1(10) . . . . ?
C4 C3 C6 C11 15.3(6) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
C6 C3 C4 C5 179.6(5) . . . . ?
C6 C7 C8 C9 -0.2(9) . . . . ?
C6 C7' C8' C9 -2(2) . . . . ?
C7 C6 C11 C10 -8.3(7) . . . . ?
C7 C8 C9 C10 -8.4(8) . . . . ?
C7 C8 C9 C12 177.7(5) . . . . ?
C7' C6 C11 C10 22.5(11) . . . . ?
C7' C8' C9 C10 24.2(18) . . . . ?
C7' C8' C9 C12 -179.0(12) . . . . ?
C8 C9 C10 C11 8.6(7) . . . . ?
C8 C9 C12 C13 173.0(5) . . . . ?
C8' C9 C10 C11 -24.5(11) . . . . ?
C8' C9 C12 C13 -155.5(9) . . . . ?
C9 C10 C11 C6 -0.2(7) . . . . ?
C9 C12 C13 C14 -179.3(4) . . . . ?
C10 C9 C12 C13 -0.3(7) . . . . ?
C11 C6 C7 C8 8.7(7) . . . . ?
C11 C6 C7' C8' -21(2) . . . . ?
C12 C9 C10 C11 -178.0(4) . . . . ?
C12 C13 C14 C15 -8.6(6) . . . . ?
C12 C13 C14 C18 171.1(4) . . . . ?
C13 C14 C15 C16 -179.9(4) . . . . ?
C13 C14 C18 C17 -179.2(3) . . . . ?
C14 C15 C16 N2 -0.9(7) . . . . ?
C15 C14 C18 C17 0.5(6) . . . . ?
C16 N2 C17 C18 0.4(5) . . . . ?
C17 N2 C16 C15 0.6(6) . . . . ?
C18 C14 C15 C16 0.4(6) . . . . ?
C19 N2 C16 C15 179.8(4) . . . . ?
C19 N2 C17 C18 -178.9(3) . . . . ?
C20 C21 C22 C23 -176.9(3) . . . . ?
C20 C21 C26 C25 178.8(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C21 C26 C25 1.8(4) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C23 C24 C25 C27 -177.7(3) . . . . ?
C24 C25 C26 C21 -1.9(4) . . . . ?
C24 C25 C27 O3 -170.9(3) . . . . ?
C24 C25 C27 O4 11.7(4) . . . . ?
C26 C21 C22 C23 0.1(5) . . . . ?
C26 C25 C27 O3 11.4(4) . . . . ?
C26 C25 C27 O4 -166.0(3) . . . . ?
C27 C25 C26 C21 175.9(3) . . . . ?
C28 N3 C50 N4 -87.1(3) 3_665 . . . ?
C28 N3 C50 C48 161.2(3) 3_665 . . . ?
C28 N3 C51 O13 21.3(5) 3_665 . . . ?
C28 N3 C51 N6 -158.4(3) 3_665 . . . ?
C28 N17 C30 N18 -84.1(4) . . . . ?
C28 N17 C30 C33 163.9(3) . . . . ?
C28 N17 C31 O6 14.1(5) . . . . ?
C28 N17 C31 N16 -166.0(3) . . . . ?
C29 N4 C49 O12 -11.1(5) 3_665 . . . ?
C29 N4 C49 N5 168.4(3) 3_665 . . . ?
C29 N4 C50 N3 84.8(4) 3_665 . . . ?
C29 N4 C50 C48 -163.5(3) 3_665 . . . ?
C29 N18 C30 N17 86.9(3) . . . . ?
C29 N18 C30 C33 -161.4(3) . . . . ?
C29 N18 C32 O7 -15.8(5) . . . . ?
C29 N18 C32 N15 163.5(3) . . . . ?
C30 N17 C28 N3 81.5(4) . . . 3_665 ?
C30 N17 C31 O6 175.4(3) . . . . ?
C30 N17 C31 N16 -4.7(3) . . . . ?
C30 N18 C29 N4 -83.7(4) . . . 3_665 ?
C30 N18 C32 O7 -174.2(3) . . . . ?
C30 N18 C32 N15 5.1(3) . . . . ?
C31 N16 C33 N15 -113.9(3) . . . . ?
C31 N16 C33 C30 -2.9(3) . . . . ?
C31 N16 C34 N13 112.9(3) . . . . ?
C31 N17 C28 N3 -119.1(3) . . . 3_665 ?
C31 N17 C30 N18 114.7(3) . . . . ?
C31 N17 C30 C33 2.7(3) . . . . ?
C32 N15 C33 N16 114.9(3) . . . . ?
C32 N15 C33 C30 3.4(3) . . . . ?
C32 N15 C35 N14 -113.2(3) . . . . ?
C32 N18 C29 N4 119.9(3) . . . 3_665 ?
C32 N18 C30 N17 -114.6(3) . . . . ?
C32 N18 C30 C33 -2.9(3) . . . . ?
C33 N15 C32 O7 174.0(3) . . . . ?
C33 N15 C32 N18 -5.3(3) . . . . ?
C33 N15 C35 N14 79.4(4) . . . . ?
C33 N16 C31 O6 -175.4(3) . . . . ?
C33 N16 C31 N17 4.7(3) . . . . ?
C33 N16 C34 N13 -91.7(3) . . . . ?
C34 N13 C37 N14 -74.7(4) . . . . ?
C34 N13 C37 C38 173.5(3) . . . . ?
C34 N13 C39 O9 -0.8(5) . . . . ?
C34 N13 C39 N12 -179.6(3) . . . . ?
C34 N16 C31 O6 -18.0(5) . . . . ?
C34 N16 C31 N17 162.1(3) . . . . ?
C34 N16 C33 N15 88.5(3) . . . . ?
C34 N16 C33 C30 -160.6(3) . . . . ?
C35 N14 C36 O8 -16.6(4) . . . . ?
C35 N14 C36 N11 162.4(3) . . . . ?
C35 N14 C37 N13 85.0(3) . . . . ?
C35 N14 C37 C38 -163.5(2) . . . . ?
C35 N15 C32 O7 5.5(5) . . . . ?
C35 N15 C32 N18 -173.8(3) . . . . ?
C35 N15 C33 N16 -76.6(4) . . . . ?
C35 N15 C33 C30 171.9(3) . . . . ?
C36 N11 C38 N12 109.1(3) . . . . ?
C36 N11 C38 C37 -3.3(3) . . . . ?
C36 N11 C40 N10 -105.6(3) . . . . ?
C36 N14 C35 N15 120.2(3) . . . . ?
C36 N14 C37 N13 -122.2(3) . . . . ?
C36 N14 C37 C38 -10.7(3) . . . . ?
C37 N13 C34 N16 79.3(4) . . . . ?
C37 N13 C39 O9 176.4(3) . . . . ?
C37 N13 C39 N12 -2.4(3) . . . . ?
C37 N14 C35 N15 -89.3(3) . . . . ?
C37 N14 C36 O8 -170.0(3) . . . . ?
C37 N14 C36 N11 9.1(3) . . . . ?
C38 N11 C36 O8 175.9(3) . . . . ?
C38 N11 C36 N14 -3.2(3) . . . . ?
C38 N11 C40 N10 78.8(4) . . . . ?
C38 N12 C39 O9 -170.8(3) . . . . ?
C38 N12 C39 N13 8.0(3) . . . . ?
C38 N12 C41 N9 -89.7(3) . . . . ?
C39 N12 C38 N11 -122.1(3) . . . . ?
C39 N12 C38 C37 -9.9(3) . . . . ?
C39 N12 C41 N9 119.6(3) . . . . ?
C39 N13 C34 N16 -103.9(3) . . . . ?
C39 N13 C37 N14 108.1(3) . . . . ?
C39 N13 C37 C38 -3.6(3) . . . . ?
C40 N10 C42 O11 -14.2(5) . . . . ?
C40 N10 C42 N7 165.6(3) . . . . ?
C40 N10 C43 N9 86.1(3) . . . . ?
C40 N10 C43 C44 -162.0(3) . . . . ?
C40 N11 C36 O8 -0.2(5) . . . . ?
C40 N11 C36 N14 -179.3(3) . . . . ?
C40 N11 C38 N12 -74.9(4) . . . . ?
C40 N11 C38 C37 172.7(3) . . . . ?
C41 N9 C43 N10 -77.9(4) . . . . ?
C41 N9 C43 C44 170.3(3) . . . . ?
C41 N9 C45 O10 5.3(5) . . . . ?
C41 N9 C45 N8 -173.5(3) . . . . ?
C41 N12 C38 N11 84.6(3) . . . . ?
C41 N12 C38 C37 -163.1(2) . . . . ?
C41 N12 C39 O9 -17.2(5) . . . . ?
C41 N12 C39 N13 161.7(3) . . . . ?
C42 N7 C44 N8 116.1(3) . . . . ?
C42 N7 C44 C43 4.8(3) . . . . ?
C42 N7 C46 N6 -121.0(3) . . . . ?
C42 N10 C40 N11 119.4(3) . . . . ?
C42 N10 C43 N9 -119.2(3) . . . . ?
C42 N10 C43 C44 -7.4(3) . . . . ?
C43 N9 C41 N12 81.1(4) . . . . ?
C43 N9 C45 O10 173.5(3) . . . . ?
C43 N9 C45 N8 -5.2(3) . . . . ?
C43 N10 C40 N11 -88.3(3) . . . . ?
C43 N10 C42 O11 -169.1(3) . . . . ?
C43 N10 C42 N7 10.7(3) . . . . ?
C44 N7 C42 O11 170.2(3) . . . . ?
C44 N7 C42 N10 -9.6(4) . . . . ?
C44 N7 C46 N6 84.4(4) . . . . ?
C44 N8 C45 O10 -172.1(3) . . . . ?
C44 N8 C45 N9 6.7(3) . . . . ?
C44 N8 C47 N5 -80.5(4) . . . . ?
C45 N8 C44 N7 -116.9(3) . . . . ?
C45 N8 C44 C43 -5.3(3) . . . . ?
C45 N8 C47 N5 120.4(3) . . . . ?
C45 N9 C41 N12 -111.7(3) . . . . ?
C45 N9 C43 N10 113.7(3) . . . . ?
C45 N9 C43 C44 1.9(3) . . . . ?
C46 N6 C48 N5 82.8(3) . . . . ?
C46 N6 C48 C50 -164.6(3) . . . . ?
C46 N6 C51 O13 -10.6(5) . . . . ?
C46 N6 C51 N3 169.1(3) . . . . ?
C46 N7 C42 O11 13.2(5) . . . . ?
C46 N7 C42 N10 -166.6(3) . . . . ?
C46 N7 C44 N8 -87.2(3) . . . . ?
C46 N7 C44 C43 161.5(3) . . . . ?
C47 N5 C48 N6 -88.9(3) . . . . ?
C47 N5 C48 C50 158.6(3) . . . . ?
C47 N5 C49 O12 22.6(5) . . . . ?
C47 N5 C49 N4 -156.9(3) . . . . ?
C47 N8 C44 N7 82.1(4) . . . . ?
C47 N8 C44 C43 -166.3(3) . . . . ?
C47 N8 C45 O10 -11.1(5) . . . . ?
C47 N8 C45 N9 167.6(3) . . . . ?
C49 N4 C50 N3 -108.3(3) . . . . ?
C49 N4 C50 C48 3.5(4) . . . . ?
C49 N5 C48 N6 120.9(3) . . . . ?
C49 N5 C48 C50 8.4(3) . . . . ?
C49 N5 C47 N8 -125.8(3) . . . . ?
C50 N3 C51 O13 174.9(3) . . . . ?
C50 N3 C51 N6 -4.9(3) . . . . ?
C50 N4 C49 O12 -178.0(3) . . . . ?
C50 N4 C49 N5 1.6(4) . . . . ?
C51 N3 C50 N4 119.3(3) . . . . ?
C51 N3 C50 C48 7.5(3) . . . . ?
C51 N6 C48 N5 -107.8(3) . . . . ?
C51 N6 C48 C50 4.7(3) . . . . ?
C51 N6 C46 N7 112.2(3) . . . . ?
O5 Zn1 O1 C20 -104.7(4) . . . . ?
O5' Zn1 O1 C20 -115.9(8) . . . . ?
O14 C52 O5 Zn1 27.5(14) . . . . ?
O14' C52' O5' Zn1 34(4) . . . . ?
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 -0.837 0.000 0.000 698.9 246.3 '24 H2O'
2 -0.658 0.500 0.500 698.9 246.3 '24 H2O'
