#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:39:37 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059330.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_7059330
loop_
_publ_author_name
'Xu, Weitao'
'Deng, Xinyu'
'Xiao, Xin'
'Bian, Bing'
'Chen, Qing'
'Dalgarno, Scott J.'
'Tao, Zhu'
'Redshaw, Carl'
_publ_section_title
;
 Supramolecular assemblies controlled by cucurbit[n]uril size (n = 6, 7, 8
 and 10)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4311
_journal_page_last               4318
_journal_paper_doi               10.1039/D0NJ00087F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C96 H96 N64 Na2 O40, 4(Cl4 Zn), 0.5(C32 H36 N4)'
_chemical_formula_sum            'C112 H146 Cl16 N66 Na2 O45 Zn4'
_chemical_formula_weight         4011.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-11 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.023(3)
_cell_length_b                   22.025(2)
_cell_length_c                   28.035(3)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.45
_cell_volume                     19773(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex II'
_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      222.98
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            94549
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         2.451
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         12491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9807
_reflns_number_total             12491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00087f2.cif
_cod_data_source_block           Q8GNaZn
_cod_depositor_comments
;Adding full bibliography for 7059329--7059331.cif.

 Adding full bibliography for 7059329--7059331.cif.
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7059330
_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
2. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O11)
Uanis(O13) = Uanis(O14)
3. Others
 Fixed Sof: O11(0.5) O12(0.5) O13(0.5) O14(0.5) C1B(0.25) C1C(0.25) H1C(0.25)
 C1D(0.25) H1D(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25) C1F(0.25) H1F(0.25)
 C1G(0.25) H1G(0.25) N19(0.25) C1H(0.25) H1H(0.25) C1I(0.25) H1I(0.25)
 C1J(0.25) H1J(0.25) C1K(0.25) H1K(0.25) C1L(0.25) H1L(0.25) C1M(0.25)
 N26(0.25) C1N(0.25) H1NA(0.25) H1NB(0.25) C1O(0.25) H1O(0.25) C1P(0.25)
 H1PA(0.25) H1PB(0.25) C1Q(0.25) H1QA(0.25) H1QB(0.25)
 Fixed Uiso: C1B(0.125) C1C(0.125) H1C(0.125) C1D(0.125) H1D(0.125) C1E(0.125)
 H1EA(0.125) H1EB(0.125) C1F(0.125) H1F(0.125) C1G(0.125) H1G(0.125) N19(0.125)
 C1H(0.125) H1H(0.125) C1I(0.125) H1I(0.125) C1J(0.125) H1J(0.125) C1K(0.125)
 H1K(0.125) C1L(0.125) H1L(0.125) C1M(0.125) N26(0.125) C1N(0.125) H1NA(0.125)
 H1NB(0.125) C1O(0.125) H1O(0.125) C1P(0.125) H1PA(0.125) H1PB(0.125)
 C1Q(0.125) H1QA(0.125) H1QB(0.125)
4.a Free rotating group:
 C1B(C1C,C1D,C1E,C1F,C1G,N19,C1H,C1I,C1J,C1K,C1L,C1M,N26,C1N,C1O,C1P,C1Q)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C7(H7), C9(H9), C13(H13), C15(H15), C19(H19), C21(H21), C25(H25)
4.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B), C16(H16A,H16B),
 C17(H17A,H17B), C22(H22A,H22B), C23(H23A,H23B), C1E(H1EA,H1EB), C1N(H1NA,H1NB),
  C1P(H1PA,H1PB), C1Q(H1QA,H1QB)
4.d Aromatic/amide H refined with riding coordinates:
 C1C(H1C), C1D(H1D), C1F(H1F), C1G(H1G), C1H(H1H), C1I(H1I), C1J(H1J),
 C1K(H1K), C1L(H1L), C1O(H1O)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x+1, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x-1/2, -y, z-1/2'
'x-1/2, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'
'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
C1 C 0.500000 1.30778(19) 0.56679(14) 0.0280(9) Uani 1 2 d S T P . .
C2 C 0.52417(10) 1.40150(12) 0.54048(10) 0.0233(6) Uani 1 1 d . . . . .
H2 H 0.535438 1.432153 0.562871 0.028 Uiso 1 1 calc R . . . .
C3 C 0.500000 1.42783(18) 0.46402(15) 0.0239(8) Uani 1 2 d S T P . .
C4 C 0.57647(11) 1.32145(15) 0.56861(11) 0.0296(6) Uani 1 1 d . . . . .
H4A H 0.591016 1.355587 0.583676 0.036 Uiso 1 1 calc R . . . .
H4B H 0.574402 1.288770 0.592213 0.036 Uiso 1 1 calc R . . . .
C5 C 0.57683(10) 1.42674(13) 0.47418(11) 0.0266(6) Uani 1 1 d . . . . .
H5A H 0.575550 1.452443 0.445689 0.032 Uiso 1 1 calc R . . . .
H5B H 0.592448 1.448965 0.498654 0.032 Uiso 1 1 calc R . . . .
C6 C 0.60932(11) 1.24077(14) 0.52021(11) 0.0296(6) Uani 1 1 d . . . . .
C7 C 0.65117(11) 1.29661(14) 0.46778(11) 0.0277(6) Uani 1 1 d . . . . .
H7 H 0.681357 1.301410 0.474410 0.033 Uiso 1 1 calc R . . . .
C8 C 0.61169(10) 1.35894(13) 0.41720(11) 0.0268(6) Uani 1 1 d . . . . .
C9 C 0.62429(10) 1.34062(13) 0.49811(10) 0.0252(6) Uani 1 1 d . . . . .
H9 H 0.641801 1.369135 0.516690 0.030 Uiso 1 1 calc R . . . .
C10 C 0.65796(13) 1.18210(15) 0.47120(11) 0.0336(7) Uani 1 1 d . . . . .
H10A H 0.687685 1.188058 0.478051 0.040 Uiso 1 1 calc R . . . .
H10B H 0.647779 1.149779 0.492227 0.040 Uiso 1 1 calc R . . . .
C11 C 0.66792(12) 1.30023(14) 0.37936(12) 0.0328(7) Uani 1 1 d . . . . .
H11A H 0.662413 1.329470 0.353776 0.039 Uiso 1 1 calc R . . . .
H11B H 0.697022 1.305358 0.389396 0.039 Uiso 1 1 calc R . . . .
C12 C 0.64248(12) 0.89635(15) 0.58789(11) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.67988(10) 0.86198(14) 0.65359(11) 0.0275(6) Uani 1 1 d . . . . .
H13 H 0.708553 0.875978 0.660912 0.033 Uiso 1 1 calc R . . . .
C14 C 0.65446(12) 0.77188(16) 0.68572(12) 0.0334(7) Uani 1 1 d . . . . .
C15 C 0.68003(11) 0.81258(13) 0.61500(11) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.708614 0.804210 0.603258 0.034 Uiso 1 1 calc R . . . .
C16 C 0.65997(12) 0.97261(14) 0.64846(12) 0.0330(7) Uani 1 1 d . . . . .
H16A H 0.650179 0.999491 0.622945 0.040 Uiso 1 1 calc R . . . .
H16B H 0.689734 0.980790 0.653462 0.040 Uiso 1 1 calc R . . . .
C17 C 0.66728(14) 0.85583(16) 0.74187(11) 0.0375(8) Uani 1 1 d . . . . .
H17A H 0.661470 0.823528 0.764974 0.045 Uiso 1 1 calc R . . . .
H17B H 0.696550 0.867889 0.745683 0.045 Uiso 1 1 calc R . . . .
C18 C 0.61052(10) 1.03513(14) 0.69411(12) 0.0284(6) Uani 1 1 d . . . . .
C19 C 0.62532(10) 1.00853(14) 0.77304(11) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.643071 1.033440 0.794327 0.034 Uiso 1 1 calc R . . . .
C20 C 0.61211(12) 0.90577(15) 0.78799(11) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.65179(11) 0.96878(14) 0.73877(11) 0.0296(6) Uani 1 1 d . . . . .
H21 H 0.682052 0.976377 0.742810 0.036 Uiso 1 1 calc R . . . .
C22 C 0.57672(10) 1.09774(14) 0.75593(12) 0.0299(6) Uani 1 1 d . . . . .
H22A H 0.591049 1.117359 0.782695 0.036 Uiso 1 1 calc R . . . .
H22B H 0.575484 1.127027 0.729656 0.036 Uiso 1 1 calc R . . . .
C23 C 0.57594(12) 0.97902(17) 0.83981(11) 0.0336(7) Uani 1 1 d . . . . .
H23A H 0.589659 1.011170 0.858212 0.040 Uiso 1 1 calc R . . . .
H23B H 0.573729 0.943183 0.860378 0.040 Uiso 1 1 calc R . . . .
C24 C 0.500000 1.09583(19) 0.74406(16) 0.0276(8) Uani 1 2 d S T P . .
C25 C 0.52428(10) 1.06179(14) 0.81776(10) 0.0268(6) Uani 1 1 d . . . . .
H25 H 0.535717 1.088974 0.842667 0.032 Uiso 1 1 calc R . . . .
C26 C 0.500000 0.9647(2) 0.83557(14) 0.0324(10) Uani 1 2 d S T P . .
Cl1 Cl 0.65129(3) 1.47057(5) 0.57469(4) 0.0478(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72549(4) 1.45394(10) 0.67758(4) 0.0797(5) Uani 1 1 d . . . . .
Cl3 Cl 0.75977(4) 1.42128(8) 0.55512(4) 0.0682(4) Uani 1 1 d . . . . .
Cl4 Cl 0.68438(7) 1.31876(9) 0.61606(9) 0.0999(6) Uani 1 1 d . . . . .
N1 N 0.53465(9) 1.34070(11) 0.55539(9) 0.0267(5) Uani 1 1 d . . . . .
N2 N 0.53455(9) 1.41631(12) 0.49136(9) 0.0262(5) Uani 1 1 d . . . . .
N3 N 0.60083(9) 1.30040(12) 0.52875(9) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.59916(9) 1.37205(11) 0.46267(9) 0.0262(5) Uani 1 1 d . . . . .
N5 N 0.63589(10) 1.23742(12) 0.48236(10) 0.0313(6) Uani 1 1 d . . . . .
N6 N 0.64082(10) 1.31346(12) 0.41925(9) 0.0298(6) Uani 1 1 d . . . . .
N7 N 0.65359(10) 1.16242(12) 0.42236(9) 0.0303(6) Uani 1 1 d . . . . .
N8 N 0.66239(10) 1.23939(12) 0.36095(9) 0.0317(6) Uani 1 1 d . . . . .
N9 N 0.65497(10) 0.91026(12) 0.63333(10) 0.0301(6) Uani 1 1 d . . . . .
N10 N 0.66114(11) 0.83241(12) 0.69407(10) 0.0333(6) Uani 1 1 d . . . . .
N11 N 0.63743(10) 0.98677(12) 0.69193(10) 0.0308(6) Uani 1 1 d . . . . .
N12 N 0.64070(11) 0.90753(13) 0.75217(10) 0.0340(6) Uani 1 1 d . . . . .
N13 N 0.60086(9) 1.04575(13) 0.74084(10) 0.0316(6) Uani 1 1 d . . . . .
N14 N 0.60153(10) 0.96425(13) 0.79920(10) 0.0321(6) Uani 1 1 d . . . . .
N15 N 0.53469(9) 1.08277(12) 0.77034(10) 0.0290(6) Uani 1 1 d . . . . .
N16 N 0.53446(9) 0.99890(13) 0.82698(9) 0.0304(6) Uani 1 1 d . . . . .
O1 O 0.500000 1.25694(16) 0.58450(14) 0.0404(8) Uani 1 2 d S T P A .
O2 O 0.500000 1.44680(17) 0.42334(12) 0.0340(7) Uani 1 2 d S T P . .
O3 O 0.59574(10) 1.19767(11) 0.54277(10) 0.0435(7) Uani 1 1 d . . . . .
O4 O 0.59955(8) 1.38386(12) 0.38088(9) 0.0365(5) Uani 1 1 d . . . . .
O5 O 0.62410(10) 0.93072(12) 0.56075(10) 0.0451(7) Uani 1 1 d . . . . .
O6 O 0.64291(11) 0.73435(13) 0.71537(9) 0.0467(7) Uani 1 1 d . . . . .
O7 O 0.59749(9) 1.06356(12) 0.66006(9) 0.0403(6) Uani 1 1 d . . . . .
O8 O 0.59873(11) 0.86058(12) 0.80755(10) 0.0459(7) Uani 1 1 d . . . . .
O9 O 0.500000 1.11721(18) 0.70359(13) 0.0409(8) Uani 1 2 d S T P A .
O10 O 0.500000 0.91167(18) 0.84997(15) 0.0469(10) Uani 1 2 d S T P . .
O11 O 0.5483(6) 1.1539(5) 0.6197(4) 0.103(4) Uani 0.5 1 d . . . A 1
O12 O 0.5618(6) 1.1787(5) 0.6364(4) 0.103(4) Uani 0.5 1 d . . . A 2
O13 O 0.5617(4) 1.2488(5) 0.6952(5) 0.114(3) Uani 0.5 1 d . . . A 1
O14 O 0.5163(4) 1.3029(4) 0.6938(5) 0.114(3) Uani 0.5 1 d . . . A 2
Na1 Na 0.500000 1.20903(10) 0.66225(9) 0.0514(6) Uani 1 2 d S T P . .
Zn2 Zn 0.70526(2) 1.41769(3) 0.60634(2) 0.05009(18) Uani 1 1 d . . . . .
C1B C 0.5044(6) 0.9000(6) 0.5663(4) 0.125 Uiso 0.25 1 d . . . B -2
C1C C 0.5487(6) 0.9033(7) 0.5797(5) 0.125 Uiso 0.25 1 d G . . B -2
H1C H 0.568909 0.883762 0.560806 0.125 Uiso 0.25 1 calc R . . B -2
C1D C 0.4778(6) 0.9284(7) 0.5942(4) 0.125 Uiso 0.25 1 d G . . B -2
H1D H 0.449004 0.927593 0.587701 0.125 Uiso 0.25 1 calc R . . B -2
C1E C 0.4954(7) 0.8674(5) 0.5214(4) 0.125 Uiso 0.25 1 d G . . B -2
H1EA H 0.468165 0.847303 0.524032 0.125 Uiso 0.25 1 calc R . . B -2
H1EB H 0.516586 0.835951 0.516395 0.125 Uiso 0.25 1 calc R . . B -2
C1F C 0.5605(7) 0.9348(9) 0.6196(5) 0.125 Uiso 0.25 1 d G . . B -2
H1F H 0.588880 0.936638 0.628270 0.125 Uiso 0.25 1 calc R . . B -2
C1G C 0.4938(7) 0.9609(7) 0.6349(4) 0.125 Uiso 0.25 1 d G . . B -2
H1G H 0.474478 0.982019 0.653889 0.125 Uiso 0.25 1 calc R . . B -2
N19 N 0.4950(5) 0.9089(5) 0.4800(4) 0.125 Uiso 0.25 1 d G . . B -2
C1H C 0.5312(8) 0.9633(8) 0.6469(4) 0.125 Uiso 0.25 1 d G . . B -2
H1H H 0.539178 0.984648 0.674469 0.125 Uiso 0.25 1 calc R . . B -2
C1I C 0.4601(5) 0.9411(7) 0.4694(4) 0.125 Uiso 0.25 1 d G . . B -2
H1I H 0.435724 0.934261 0.487226 0.125 Uiso 0.25 1 calc R . . B -2
C1J C 0.5297(5) 0.9191(6) 0.4542(4) 0.125 Uiso 0.25 1 d G . . B -2
H1J H 0.553857 0.896481 0.461076 0.125 Uiso 0.25 1 calc R . . B -2
C1K C 0.4594(4) 0.9823(7) 0.4343(4) 0.125 Uiso 0.25 1 d G . . B -2
H1K H 0.434498 1.003395 0.427845 0.125 Uiso 0.25 1 calc R . . B -2
C1L C 0.5312(5) 0.9602(6) 0.4190(4) 0.125 Uiso 0.25 1 d G . . B -2
H1L H 0.556303 0.966267 0.402268 0.125 Uiso 0.25 1 calc R . . B -2
C1M C 0.4955(5) 0.9945(5) 0.4069(4) 0.125 Uiso 0.25 1 d G . . B -2
N26 N 0.5000(6) 1.0365(6) 0.3731(4) 0.125 Uiso 0.25 1 d GS T P B -2
C1N C 0.4597(6) 1.0737(7) 0.3606(5) 0.125 Uiso 0.25 1 d G . . B -2
H1NA H 0.439047 1.048695 0.343935 0.125 Uiso 0.25 1 calc R . . B -2
H1NB H 0.446994 1.091394 0.389188 0.125 Uiso 0.25 1 calc R . . B -2
C1O C 0.5326(6) 1.0509(7) 0.3442(4) 0.125 Uiso 0.25 1 d G . . B -2
H1O H 0.560492 1.038494 0.347643 0.125 Uiso 0.25 1 calc R . . B -2
C1P C 0.4777(8) 1.1220(7) 0.3284(5) 0.125 Uiso 0.25 1 d G . . B -2
H1PA H 0.486558 1.157545 0.346791 0.125 Uiso 0.25 1 calc R . . B -2
H1PB H 0.457270 1.134749 0.304388 0.125 Uiso 0.25 1 calc R . . B -2
C1Q C 0.5149(8) 1.0912(7) 0.3051(4) 0.125 Uiso 0.25 1 d G . . B -2
H1QA H 0.535526 1.121245 0.294649 0.125 Uiso 0.25 1 calc R . . B -2
H1QB H 0.506085 1.067030 0.277543 0.125 Uiso 0.25 1 calc R . . B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Na Na 0.0362 0.0249 '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'
Zn Zn 0.2839 1.4301 '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 C1 N1 108.9(4) 10_655 . ?
O1 C1 N1 125.53(18) . . ?
O1 C1 N1 125.54(18) . 10_655 ?
C2 C2 H2 111.4 10_655 . ?
N1 C2 C2 103.45(17) . 10_655 ?
N1 C2 H2 111.4 . . ?
N1 C2 N2 115.5(2) . . ?
N2 C2 C2 103.21(16) . 10_655 ?
N2 C2 H2 111.4 . . ?
N2 C3 N2 107.8(4) . 10_655 ?
O2 C3 N2 126.10(18) . 10_655 ?
O2 C3 N2 126.10(18) . . ?
H4A C4 H4B 107.7 . . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
N3 C4 N1 113.3(3) . . ?
H5A C5 H5B 107.7 . . ?
N2 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
N4 C5 H5A 108.8 . . ?
N4 C5 H5B 108.8 . . ?
N4 C5 N2 113.9(2) . . ?
N5 C6 N3 108.3(3) . . ?
O3 C6 N3 126.0(3) . . ?
O3 C6 N5 125.7(3) . . ?
C9 C7 H7 111.9 . . ?
N5 C7 H7 111.9 . . ?
N5 C7 C9 102.7(2) . . ?
N6 C7 H7 111.9 . . ?
N6 C7 C9 103.2(2) . . ?
N6 C7 N5 114.7(3) . . ?
N4 C8 N6 108.4(3) . . ?
O4 C8 N4 126.1(3) . . ?
O4 C8 N6 125.5(3) . . ?
C7 C9 H9 111.8 . . ?
N3 C9 C7 103.4(2) . . ?
N3 C9 H9 111.8 . . ?
N3 C9 N4 114.2(3) . . ?
N4 C9 C7 103.3(2) . . ?
N4 C9 H9 111.8 . . ?
H10A C10 H10B 107.6 . . ?
N5 C10 H10A 108.7 . . ?
N5 C10 H10B 108.7 . . ?
N7 C10 H10A 108.7 . . ?
N7 C10 H10B 108.7 . . ?
N7 C10 N5 114.3(3) . . ?
H11A C11 H11B 107.8 . . ?
N6 C11 H11A 109.0 . . ?
N6 C11 H11B 109.0 . . ?
N8 C11 H11A 109.0 . . ?
N8 C11 H11B 109.0 . . ?
N8 C11 N6 112.9(3) . . ?
N9 C12 N7 109.3(3) . 2_576 ?
O5 C12 N7 125.3(3) . 2_576 ?
O5 C12 N9 125.5(3) . . ?
C15 C13 H13 111.4 . . ?
N9 C13 H13 111.4 . . ?
N9 C13 C15 104.3(2) . . ?
N10 C13 H13 111.4 . . ?
N10 C13 C15 103.7(2) . . ?
N10 C13 N9 114.4(3) . . ?
N8 C14 N10 108.3(3) 2_576 . ?
O6 C14 N8 125.9(3) . 2_576 ?
O6 C14 N10 125.8(3) . . ?
C13 C15 H15 111.7 . . ?
N7 C15 C13 103.7(2) 2_576 . ?
N7 C15 H15 111.7 2_576 . ?
N8 C15 C13 103.4(2) 2_576 . ?
N8 C15 H15 111.7 2_576 . ?
N8 C15 N7 114.1(3) 2_576 2_576 ?
H16A C16 H16B 107.7 . . ?
N9 C16 H16A 108.9 . . ?
N9 C16 H16B 108.9 . . ?
N9 C16 N11 113.3(3) . . ?
N11 C16 H16A 108.9 . . ?
N11 C16 H16B 108.9 . . ?
H17A C17 H17B 107.8 . . ?
N10 C17 H17A 109.1 . . ?
N10 C17 H17B 109.1 . . ?
N12 C17 H17A 109.1 . . ?
N12 C17 H17B 109.1 . . ?
N12 C17 N10 112.6(3) . . ?
N13 C18 N11 108.5(3) . . ?
O7 C18 N11 125.5(3) . . ?
O7 C18 N13 125.9(3) . . ?
C21 C19 H19 111.9 . . ?
N13 C19 H19 111.9 . . ?
N13 C19 C21 103.2(2) . . ?
N14 C19 H19 111.9 . . ?
N14 C19 C21 102.8(2) . . ?
N14 C19 N13 114.5(3) . . ?
N12 C20 N14 108.0(3) . . ?
O8 C20 N12 126.5(3) . . ?
O8 C20 N14 125.5(3) . . ?
C19 C21 H21 111.6 . . ?
N11 C21 C19 103.5(2) . . ?
N11 C21 H21 111.6 . . ?
N12 C21 C19 103.4(3) . . ?
N12 C21 H21 111.6 . . ?
N12 C21 N11 114.4(3) . . ?
H22A C22 H22B 107.7 . . ?
N13 C22 H22A 108.9 . . ?
N13 C22 H22B 108.9 . . ?
N15 C22 H22A 108.9 . . ?
N15 C22 H22B 108.9 . . ?
N15 C22 N13 113.6(3) . . ?
H23A C23 H23B 107.7 . . ?
N14 C23 H23A 108.9 . . ?
N14 C23 H23B 108.9 . . ?
N14 C23 N16 113.3(3) . . ?
N16 C23 H23A 108.9 . . ?
N16 C23 H23B 108.9 . . ?
N15 C24 N15 109.1(4) 10_655 . ?
O9 C24 N15 125.45(19) . 10_655 ?
O9 C24 N15 125.45(19) . . ?
C25 C25 H25 111.7 10_655 . ?
N15 C25 C25 103.32(17) . 10_655 ?
N15 C25 H25 111.7 . . ?
N16 C25 C25 103.02(18) . 10_655 ?
N16 C25 H25 111.7 . . ?
N16 C25 N15 114.7(2) . . ?
N16 C26 N16 108.7(4) 10_655 . ?
O10 C26 N16 125.6(2) . . ?
O10 C26 N16 125.6(2) . 10_655 ?
C1 N1 C2 111.9(3) . . ?
C1 N1 C4 122.4(3) . . ?
C2 N1 C4 124.0(3) . . ?
C2 N2 C5 124.2(3) . . ?
C3 N2 C2 112.8(3) . . ?
C3 N2 C5 122.5(3) . . ?
C4 N3 C9 123.1(3) . . ?
C6 N3 C4 123.7(3) . . ?
C6 N3 C9 112.5(3) . . ?
C5 N4 C9 121.4(2) . . ?
C8 N4 C5 122.2(2) . . ?
C8 N4 C9 112.0(3) . . ?
C6 N5 C7 112.4(3) . . ?
C6 N5 C10 121.4(3) . . ?
C10 N5 C7 122.2(3) . . ?
C8 N6 C7 112.5(3) . . ?
C8 N6 C11 121.6(3) . . ?
C11 N6 C7 122.5(3) . . ?
C10 N7 C15 120.9(3) . 2_576 ?
C12 N7 C10 120.5(3) 2_576 . ?
C12 N7 C15 110.9(3) 2_576 2_576 ?
C11 N8 C15 121.3(3) . 2_576 ?
C14 N8 C11 122.5(3) 2_576 . ?
C14 N8 C15 112.3(3) 2_576 2_576 ?
C12 N9 C13 111.2(3) . . ?
C12 N9 C16 121.2(3) . . ?
C13 N9 C16 121.5(3) . . ?
C13 N10 C17 120.8(3) . . ?
C14 N10 C13 111.7(3) . . ?
C14 N10 C17 121.7(3) . . ?
C18 N11 C16 121.1(3) . . ?
C18 N11 C21 111.8(3) . . ?
C21 N11 C16 123.1(3) . . ?
C20 N12 C17 121.3(3) . . ?
C20 N12 C21 112.6(3) . . ?
C21 N12 C17 122.5(3) . . ?
C18 N13 C19 112.2(3) . . ?
C18 N13 C22 122.5(3) . . ?
C22 N13 C19 123.7(3) . . ?
C19 N14 C23 123.5(3) . . ?
C20 N14 C19 112.9(3) . . ?
C20 N14 C23 122.4(3) . . ?
C22 N15 C25 123.0(3) . . ?
C24 N15 C22 124.1(3) . . ?
C24 N15 C25 112.1(3) . . ?
C23 N16 C25 122.8(3) . . ?
C26 N16 C23 122.3(3) . . ?
C26 N16 C25 112.3(3) . . ?
C1 O1 Na1 139.8(3) . . ?
C24 O9 Na1 142.4(4) . . ?
O14 O14 Na1 76.9(3) 10_655 . ?
O9 Na1 O1 145.65(18) . . ?
O9 Na1 O13 97.3(3) . 10_655 ?
O9 Na1 O13 97.3(3) . . ?
O11 Na1 O1 76.3(3) . . ?
O11 Na1 O1 76.3(3) 10_655 . ?
O11 Na1 O9 78.4(3) 10_655 . ?
O11 Na1 O9 78.4(3) . . ?
O11 Na1 O11 84.5(8) . 10_655 ?
O11 Na1 O13 165.0(5) 10_655 . ?
O11 Na1 O13 165.0(5) . 10_655 ?
O11 Na1 O13 80.5(5) 10_655 10_655 ?
O11 Na1 O13 80.5(5) . . ?
O11 Na1 O14 145.5(4) . 10_655 ?
O11 Na1 O14 121.2(5) 10_655 10_655 ?
O12 Na1 O1 80.6(3) . . ?
O12 Na1 O1 80.6(3) 10_655 . ?
O12 Na1 O9 84.3(3) . . ?
O12 Na1 O9 84.3(3) 10_655 . ?
O12 Na1 O12 127.0(7) 10_655 . ?
O12 Na1 O14 126.8(4) . 10_655 ?
O12 Na1 O14 101.2(5) . . ?
O12 Na1 O14 101.2(5) 10_655 10_655 ?
O12 Na1 O14 126.8(4) 10_655 . ?
O13 Na1 O1 101.0(3) 10_655 . ?
O13 Na1 O1 101.0(3) . . ?
O13 Na1 O13 114.5(7) . 10_655 ?
O14 Na1 O1 87.4(3) 10_655 . ?
O14 Na1 O1 87.4(3) . . ?
O14 Na1 O9 125.9(3) 10_655 . ?
O14 Na1 O9 125.9(3) . . ?
O14 Na1 O14 26.2(6) 10_655 . ?
Cl1 Zn2 Cl4 108.20(7) . . ?
Cl2 Zn2 Cl1 112.68(5) . . ?
Cl2 Zn2 Cl3 109.24(6) . . ?
Cl2 Zn2 Cl4 108.41(9) . . ?
Cl3 Zn2 Cl1 108.80(5) . . ?
Cl3 Zn2 Cl4 109.47(7) . . ?
C1C C1B C1E 115.5 . . ?
C1D C1B C1C 116.8 . . ?
C1D C1B C1E 127.6 . . ?
C1B C1C H1C 120.0 . . ?
C1F C1C C1B 120.0 . . ?
C1F C1C H1C 120.0 . . ?
C1B C1D H1D 120.8 . . ?
C1B C1D C1G 118.4 . . ?
C1G C1D H1D 120.8 . . ?
C1B C1E H1EA 109.3 . . ?
C1B C1E H1EB 109.3 . . ?
C1B C1E N19 111.7 . . ?
H1EA C1E H1EB 107.9 . . ?
N19 C1E H1EA 109.3 . . ?
N19 C1E H1EB 109.3 . . ?
C1C C1F H1F 120.0 . . ?
C1H C1F C1C 120.0 . . ?
C1H C1F H1F 120.0 . . ?
C1D C1G H1G 117.4 . . ?
C1H C1G C1D 125.3 . . ?
C1H C1G H1G 117.4 . . ?
C1I N19 C1E 120.2 . . ?
C1J N19 C1E 121.2 . . ?
C1J N19 C1I 118.3 . . ?
C1F C1H H1H 120.3 . . ?
C1G C1H C1F 119.4 . . ?
C1G C1H H1H 120.3 . . ?
N19 C1I H1I 119.0 . . ?
C1K C1I N19 122.1 . . ?
C1K C1I H1I 119.0 . . ?
N19 C1J H1J 118.7 . . ?
C1L C1J N19 122.6 . . ?
C1L C1J H1J 118.7 . . ?
C1I C1K H1K 119.6 . . ?
C1I C1K C1M 120.9 . . ?
C1M C1K H1K 119.6 . . ?
C1J C1L H1L 119.7 . . ?
C1J C1L C1M 120.6 . . ?
C1M C1L H1L 119.7 . . ?
C1L C1M C1K 115.4 . . ?
N26 C1M C1K 127.4 . . ?
N26 C1M C1L 117.1 . . ?
C1M N26 C1N 115.7 . . ?
C1M N26 C1O 132.0 . . ?
C1O N26 C1N 112.1 . . ?
N26 C1N H1NA 111.6 . . ?
N26 C1N H1NB 111.6 . . ?
H1NA C1N H1NB 109.4 . . ?
C1P C1N N26 100.8 . . ?
C1P C1N H1NA 111.6 . . ?
C1P C1N H1NB 111.6 . . ?
N26 C1O H1O 126.9 . . ?
N26 C1O C1Q 106.2 . . ?
C1Q C1O H1O 126.9 . . ?
C1N C1P H1PA 110.9 . . ?
C1N C1P H1PB 110.9 . . ?
C1N C1P C1Q 104.0 . . ?
H1PA C1P H1PB 109.0 . . ?
C1Q C1P H1PA 110.9 . . ?
C1Q C1P H1PB 110.9 . . ?
C1O C1Q H1QA 110.9 . . ?
C1O C1Q H1QB 110.9 . . ?
C1P C1Q C1O 104.1 . . ?
C1P C1Q H1QA 110.9 . . ?
C1P C1Q H1QB 110.9 . . ?
H1QA C1Q H1QB 109.0 . . ?
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
C1 N1 1.363(4) 10_655 ?
C1 N1 1.363(4) . ?
C1 O1 1.225(5) . ?
C2 C2 1.548(6) 10_655 ?
C2 H2 0.9900 . ?
C2 N1 1.442(3) . ?
C2 N2 1.454(4) . ?
C3 N2 1.370(4) . ?
C3 N2 1.370(4) 10_655 ?
C3 O2 1.215(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 N1 1.453(4) . ?
C4 N3 1.440(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 N2 1.455(4) . ?
C5 N4 1.437(4) . ?
C6 N3 1.362(4) . ?
C6 N5 1.362(4) . ?
C6 O3 1.221(4) . ?
C7 H7 0.9900 . ?
C7 C9 1.550(4) . ?
C7 N5 1.451(4) . ?
C7 N6 1.449(4) . ?
C8 N4 1.367(4) . ?
C8 N6 1.370(4) . ?
C8 O4 1.220(4) . ?
C9 H9 0.9900 . ?
C9 N3 1.445(4) . ?
C9 N4 1.454(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 N5 1.443(4) . ?
C10 N7 1.443(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 N6 1.445(4) . ?
C11 N8 1.447(4) . ?
C12 N7 1.373(4) 2_576 ?
C12 N9 1.370(4) . ?
C12 O5 1.224(4) . ?
C13 H13 0.9900 . ?
C13 C15 1.534(4) . ?
C13 N9 1.446(4) . ?
C13 N10 1.439(4) . ?
C14 N8 1.356(4) 2_576 ?
C14 N10 1.371(4) . ?
C14 O6 1.229(4) . ?
C15 H15 0.9900 . ?
C15 N7 1.455(4) 2_576 ?
C15 N8 1.444(4) 2_576 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 N9 1.446(4) . ?
C16 N11 1.450(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 N10 1.449(4) . ?
C17 N12 1.451(4) . ?
C18 N11 1.371(4) . ?
C18 N13 1.366(4) . ?
C18 O7 1.216(4) . ?
C19 H19 0.9900 . ?
C19 C21 1.552(4) . ?
C19 N13 1.449(4) . ?
C19 N14 1.439(4) . ?
C20 N12 1.359(5) . ?
C20 N14 1.368(4) . ?
C20 O8 1.215(4) . ?
C21 H21 0.9900 . ?
C21 N11 1.447(4) . ?
C21 N12 1.445(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 N13 1.445(4) . ?
C22 N15 1.443(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 N14 1.440(4) . ?
C23 N16 1.444(4) . ?
C24 N15 1.364(4) 10_655 ?
C24 N15 1.364(4) . ?
C24 O9 1.228(5) . ?
C25 C25 1.555(6) 10_655 ?
C25 H25 0.9900 . ?
C25 N15 1.446(4) . ?
C25 N16 1.446(4) . ?
C26 N16 1.358(4) . ?
C26 N16 1.358(4) 10_655 ?
C26 O10 1.236(6) . ?
Cl1 Zn2 2.2650(11) . ?
Cl2 Zn2 2.2464(15) . ?
Cl3 Zn2 2.2616(13) . ?
Cl4 Zn2 2.295(2) . ?
O1 Na1 2.422(4) . ?
O9 Na1 2.331(4) . ?
O11 Na1 2.300(16) . ?
O12 Na1 2.210(18) . ?
O13 Na1 2.351(11) . ?
O14 O14 1.05(2) 10_655 ?
O14 Na1 2.308(10) . ?
C1B C1C 1.4675 . ?
C1B C1D 1.3148 . ?
C1B C1E 1.4779 . ?
C1C H1C 0.9400 . ?
C1C C1F 1.3716 . ?
C1D H1D 0.9400 . ?
C1D C1G 1.4413 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E N19 1.4781 . ?
C1F H1F 0.9400 . ?
C1F C1H 1.3643 . ?
C1G H1G 0.9400 . ?
C1G C1H 1.2450 . ?
N19 C1I 1.3550 . ?
N19 C1J 1.3465 . ?
C1H H1H 0.9400 . ?
C1I H1I 0.9400 . ?
C1I C1K 1.3377 . ?
C1J H1J 0.9400 . ?
C1J C1L 1.3384 . ?
C1K H1K 0.9400 . ?
C1K C1M 1.4151 . ?
C1L H1L 0.9400 . ?
C1L C1M 1.4131 . ?
C1M N26 1.3322 . ?
N26 C1N 1.5665 . ?
N26 C1O 1.3596 . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N C1P 1.5100 . ?
C1O H1O 0.9400 . ?
C1O C1Q 1.5195 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P C1Q 1.5157 . ?
C1Q H1QA 0.9800 . ?
C1Q H1QB 0.9800 . ?
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
C2 C2 N1 C1 -4.0(3) 10_655 . . . ?
C2 C2 N1 C4 -169.1(2) 10_655 . . . ?
C2 C2 N2 C3 3.2(3) 10_655 . . . ?
C2 C2 N2 C5 174.6(2) 10_655 . . . ?
C7 C9 N3 C4 169.6(3) . . . . ?
C7 C9 N3 C6 -1.2(3) . . . . ?
C7 C9 N4 C5 -165.3(3) . . . . ?
C7 C9 N4 C8 -8.5(3) . . . . ?
C9 C7 N5 C6 -8.5(4) . . . . ?
C9 C7 N5 C10 -166.1(3) . . . . ?
C9 C7 N6 C8 -1.4(4) . . . . ?
C9 C7 N6 C11 158.0(3) . . . . ?
C15 C13 N9 C12 -2.6(4) . . . . ?
C15 C13 N9 C16 -155.3(3) . . . . ?
C15 C13 N10 C14 6.1(4) . . . . ?
C15 C13 N10 C17 159.7(3) . . . . ?
C19 C21 N11 C16 164.7(3) . . . . ?
C19 C21 N11 C18 6.9(4) . . . . ?
C19 C21 N12 C17 -158.2(3) . . . . ?
C19 C21 N12 C20 0.6(4) . . . . ?
C21 C19 N13 C18 -2.5(4) . . . . ?
C21 C19 N13 C22 -168.6(3) . . . . ?
C21 C19 N14 C20 4.3(4) . . . . ?
C21 C19 N14 C23 171.9(3) . . . . ?
C25 C25 N15 C22 171.5(2) 10_655 . . . ?
C25 C25 N15 C24 1.3(3) 10_655 . . . ?
C25 C25 N16 C23 -167.0(2) 10_655 . . . ?
C25 C25 N16 C26 -4.5(3) 10_655 . . . ?
N1 C1 N1 C2 6.7(5) 10_655 . . . ?
N1 C1 N1 C4 172.1(2) 10_655 . . . ?
N1 C1 O1 Na1 89.9(4) . . . . ?
N1 C1 O1 Na1 -89.9(4) 10_655 . . . ?
N1 C2 N2 C3 115.3(3) . . . . ?
N1 C2 N2 C5 -73.2(4) . . . . ?
N1 C4 N3 C6 -105.2(4) . . . . ?
N1 C4 N3 C9 85.0(4) . . . . ?
N2 C2 N1 C1 -116.0(3) . . . . ?
N2 C2 N1 C4 78.9(4) . . . . ?
N2 C3 N2 C2 -5.3(4) 10_655 . . . ?
N2 C3 N2 C5 -176.89(19) 10_655 . . . ?
N2 C5 N4 C8 115.5(3) . . . . ?
N2 C5 N4 C9 -90.2(3) . . . . ?
N3 C4 N1 C1 108.0(4) . . . . ?
N3 C4 N1 C2 -88.4(4) . . . . ?
N3 C6 N5 C7 8.1(4) . . . . ?
N3 C6 N5 C10 166.0(3) . . . . ?
N3 C9 N4 C5 83.2(3) . . . . ?
N3 C9 N4 C8 -120.1(3) . . . . ?
N4 C5 N2 C2 83.2(4) . . . . ?
N4 C5 N2 C3 -106.1(3) . . . . ?
N4 C8 N6 C7 -3.8(4) . . . . ?
N4 C8 N6 C11 -163.5(3) . . . . ?
N4 C9 N3 C4 -78.9(4) . . . . ?
N4 C9 N3 C6 110.3(3) . . . . ?
N5 C6 N3 C4 -174.8(3) . . . . ?
N5 C6 N3 C9 -4.0(4) . . . . ?
N5 C7 C9 N3 5.5(3) . . . . ?
N5 C7 C9 N4 -113.8(3) . . . . ?
N5 C7 N6 C8 109.4(3) . . . . ?
N5 C7 N6 C11 -91.1(4) . . . . ?
N5 C10 N7 C12 -130.1(3) . . . 2_576 ?
N5 C10 N7 C15 83.4(4) . . . 2_576 ?
N6 C7 C9 N3 125.0(3) . . . . ?
N6 C7 C9 N4 5.7(3) . . . . ?
N6 C7 N5 C6 -119.6(3) . . . . ?
N6 C7 N5 C10 82.7(4) . . . . ?
N6 C8 N4 C5 164.5(3) . . . . ?
N6 C8 N4 C9 8.0(4) . . . . ?
N6 C11 N8 C14 126.5(3) . . . 2_576 ?
N6 C11 N8 C15 -77.6(4) . . . 2_576 ?
N7 C10 N5 C6 128.1(3) . . . . ?
N7 C10 N5 C7 -76.2(4) . . . . ?
N7 C12 N9 C13 6.8(4) 2_576 . . . ?
N7 C12 N9 C16 159.6(3) 2_576 . . . ?
N8 C11 N6 C7 83.8(4) . . . . ?
N8 C11 N6 C8 -118.5(3) . . . . ?
N8 C14 N10 C13 -8.4(4) 2_576 . . . ?
N8 C14 N10 C17 -161.7(3) 2_576 . . . ?
N9 C13 C15 N7 -2.2(3) . . . 2_576 ?
N9 C13 C15 N8 -121.6(3) . . . 2_576 ?
N9 C13 N10 C14 118.9(3) . . . . ?
N9 C13 N10 C17 -87.5(4) . . . . ?
N9 C16 N11 C18 -127.3(3) . . . . ?
N9 C16 N11 C21 76.9(4) . . . . ?
N10 C13 C15 N7 117.8(3) . . . 2_576 ?
N10 C13 C15 N8 -1.6(3) . . . 2_576 ?
N10 C13 N9 C12 -115.2(3) . . . . ?
N10 C13 N9 C16 92.2(4) . . . . ?
N10 C17 N12 C20 119.0(4) . . . . ?
N10 C17 N12 C21 -84.1(4) . . . . ?
N11 C16 N9 C12 127.6(3) . . . . ?
N11 C16 N9 C13 -82.4(4) . . . . ?
N11 C18 N13 C19 6.9(4) . . . . ?
N11 C18 N13 C22 173.2(3) . . . . ?
N11 C21 N12 C17 89.9(4) . . . . ?
N11 C21 N12 C20 -111.3(3) . . . . ?
N12 C17 N10 C13 79.1(4) . . . . ?
N12 C17 N10 C14 -129.9(4) . . . . ?
N12 C20 N14 C19 -4.2(4) . . . . ?
N12 C20 N14 C23 -171.9(3) . . . . ?
N12 C21 N11 C16 -83.6(4) . . . . ?
N12 C21 N11 C18 118.7(3) . . . . ?
N13 C18 N11 C16 -167.0(3) . . . . ?
N13 C18 N11 C21 -8.8(4) . . . . ?
N13 C19 C21 N11 -2.5(3) . . . . ?
N13 C19 C21 N12 -122.2(3) . . . . ?
N13 C19 N14 C20 115.5(3) . . . . ?
N13 C19 N14 C23 -76.9(4) . . . . ?
N13 C22 N15 C24 -106.9(4) . . . . ?
N13 C22 N15 C25 84.1(4) . . . . ?
N14 C19 C21 N11 116.9(3) . . . . ?
N14 C19 C21 N12 -2.8(3) . . . . ?
N14 C19 N13 C18 -113.5(3) . . . . ?
N14 C19 N13 C22 80.4(4) . . . . ?
N14 C20 N12 C17 161.2(3) . . . . ?
N14 C20 N12 C21 2.1(4) . . . . ?
N14 C23 N16 C25 -89.2(4) . . . . ?
N14 C23 N16 C26 110.1(4) . . . . ?
N15 C22 N13 C18 107.0(4) . . . . ?
N15 C22 N13 C19 -88.4(4) . . . . ?
N15 C24 N15 C22 -172.3(2) 10_655 . . . ?
N15 C24 N15 C25 -2.3(5) 10_655 . . . ?
N15 C24 O9 Na1 89.1(4) 10_655 . . . ?
N15 C24 O9 Na1 -89.1(4) . . . . ?
N15 C25 N16 C23 81.5(4) . . . . ?
N15 C25 N16 C26 -116.0(3) . . . . ?
N16 C23 N14 C19 85.3(4) . . . . ?
N16 C23 N14 C20 -108.4(4) . . . . ?
N16 C25 N15 C22 -77.1(4) . . . . ?
N16 C25 N15 C24 112.7(3) . . . . ?
N16 C26 N16 C23 170.1(2) 10_655 . . . ?
N16 C26 N16 C25 7.5(5) 10_655 . . . ?
O1 C1 N1 C2 -173.1(4) . . . . ?
O1 C1 N1 C4 -7.7(6) . . . . ?
O2 C3 N2 C2 172.5(4) . . . . ?
O2 C3 N2 C5 0.9(6) . . . . ?
O3 C6 N3 C4 4.7(6) . . . . ?
O3 C6 N3 C9 175.4(3) . . . . ?
O3 C6 N5 C7 -171.3(4) . . . . ?
O3 C6 N5 C10 -13.5(6) . . . . ?
O4 C8 N4 C5 -14.6(5) . . . . ?
O4 C8 N4 C9 -171.1(3) . . . . ?
O4 C8 N6 C7 175.3(3) . . . . ?
O4 C8 N6 C11 15.6(5) . . . . ?
O5 C12 N9 C13 -173.5(4) . . . . ?
O5 C12 N9 C16 -20.7(6) . . . . ?
O6 C14 N10 C13 172.1(4) . . . . ?
O6 C14 N10 C17 18.8(6) . . . . ?
O7 C18 N11 C16 13.1(5) . . . . ?
O7 C18 N11 C21 171.4(3) . . . . ?
O7 C18 N13 C19 -173.2(3) . . . . ?
O7 C18 N13 C22 -6.9(5) . . . . ?
O8 C20 N12 C17 -17.4(6) . . . . ?
O8 C20 N12 C21 -176.5(4) . . . . ?
O8 C20 N14 C19 174.4(3) . . . . ?
O8 C20 N14 C23 6.7(6) . . . . ?
O9 C24 N15 C22 6.2(7) . . . . ?
O9 C24 N15 C25 176.2(4) . . . . ?
O10 C26 N16 C23 -8.2(6) . . . . ?
O10 C26 N16 C25 -170.8(4) . . . . ?
C1B C1C C1F C1H -0.4 . . . . ?
C1B C1D C1G C1H -1.8 . . . . ?
C1B C1E N19 C1I -83.5 . . . . ?
C1B C1E N19 C1J 91.7 . . . . ?
C1C C1B C1D C1G 0.8 . . . . ?
C1C C1B C1E N19 -91.3 . . . . ?
C1C C1F C1H C1G -0.6 . . . . ?
C1D C1B C1C C1F 0.2 . . . . ?
C1D C1B C1E N19 85.4 . . . . ?
C1D C1G C1H C1F 1.7 . . . . ?
C1E C1B C1C C1F 177.2 . . . . ?
C1E C1B C1D C1G -175.9 . . . . ?
C1E N19 C1I C1K 175.2 . . . . ?
C1E N19 C1J C1L -174.3 . . . . ?
N19 C1I C1K C1M -0.7 . . . . ?
N19 C1J C1L C1M -1.1 . . . . ?
C1I N19 C1J C1L 1.0 . . . . ?
C1I C1K C1M C1L 0.6 . . . . ?
C1I C1K C1M N26 -175.8 . . . . ?
C1J N19 C1I C1K -0.1 . . . . ?
C1J C1L C1M C1K 0.3 . . . . ?
C1J C1L C1M N26 177.0 . . . . ?
C1K C1M N26 C1N -3.6 . . . . ?
C1K C1M N26 C1O -178.3 . . . . ?
C1L C1M N26 C1N -179.9 . . . . ?
C1L C1M N26 C1O 5.4 . . . . ?
C1M N26 C1N C1P 171.0 . . . . ?
C1M N26 C1O C1Q 165.8 . . . . ?
N26 C1N C1P C1Q 29.6 . . . . ?
N26 C1O C1Q C1P 28.0 . . . . ?
C1N N26 C1O C1Q -9.0 . . . . ?
C1N C1P C1Q C1O -36.2 . . . . ?
C1O N26 C1N C1P -13.3 . . . . ?
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 0.234 0.628 145.6 31.3 ?
2 0.000 0.266 0.128 145.6 30.7 ?
3 0.000 0.734 0.872 145.6 31.4 ?
4 0.000 0.766 0.372 145.6 30.9 ?
5 0.250 -0.186 -0.896 2065.9 449.9 ?
6 0.500 0.266 0.372 145.6 30.9 ?
7 0.500 0.234 0.872 145.6 31.4 ?
8 0.500 0.766 0.128 145.6 30.7 ?
9 0.500 0.734 0.628 145.6 31.3 ?
10 0.750 -0.299 -0.431 2065.9 449.9 ?
