#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:04:49 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041966.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_7041966
loop_
_publ_author_name
'Gholami, Ghazale'
'Baggi, Giorgio'
'Zhu, Kelong'
'Loeb, Stephen J.'
_publ_section_title
;
 Metal-organic frameworks utilising an interlocked, hexadentate linker
 containing a tetra-carboxylate axle and a bis(pyridine) wheel.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2462
_journal_page_last               2470
_journal_paper_doi               10.1039/c6dt04596k
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '0.5(C164 H128 N12 O32 Zn4), 2(C5 H11 N O)'
_chemical_formula_sum            'C102 H108 N10 O20 Zn2'
_chemical_formula_weight         1924.72
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-01-22 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4192(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4221(4)
_cell_length_b                   21.2742(8)
_cell_length_c                   19.0647(7)
_cell_measurement_reflns_used    9299
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.981
_cell_measurement_theta_min      3.120
_cell_volume                     4611.9(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24228
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        60.073
_diffrn_reflns_theta_max         60.073
_diffrn_reflns_theta_min         3.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.5818
_exptl_absorpt_correction_T_min  0.4908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1365 before and 0.1141 after correction.
The Ratio of minimum to maximum transmission is 0.8436.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_recrystallization_method 'solvothermal DEF'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0683
_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)+(0.1120P)²+4.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             6673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04596k2.cif
_cod_data_source_block           Zn_6c
_cod_depositor_comments
'Adding full bibliography for 7041965--7041968.cif.'
_cod_database_code               7041966
_shelx_shelxl_version_number     2016/4
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2S-C1S
 1.4 with sigma of 0.005
3. Restrained planarity
 N1S, C0AA, C1S, C3SA
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O1S \\sim N1S \\sim C0AA \\sim C1S \\sim C2S \\sim C3SA \\sim C4SA \\sim C3SB
\\sim C4SB: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Same fragment restrains
{N1S, C0AA, C3SA, C4SA} sigma for 1-2: 0.02, 1-3: 0.02
{N1S, C0AA, C3SB, C4SB} sigma for 1-2: 0.02, 1-3: 0.02
as
{N1S, C0AA, C1S, C2S}
6. Others
 Sof(C3SB)=Sof(H3SC)=Sof(H3SD)=Sof(C4SB)=Sof(H4SD)=Sof(H4SE)=Sof(H4SF)=1-FVAR(1)
 Sof(C3SA)=Sof(H3SA)=Sof(H3SB)=Sof(C4SA)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=FVAR(1)
7.a Riding coordinates:
 C4SA(H4SA,H4SB,H4SC)
7.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C1S(H1SA,H1SB), C3SA(H3SA,H3SB), C3SB(H3SC,H3SD)
7.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C19(H19), C23(H23), C24(H24), C26(H26), C28(H28), C30(H30),
  C38(H38), C39(H39), C40(H40), C41(H41), C0AA(H0AA)
7.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4SB(H4SD,H4SE,H4SF)
;
_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 -0.38434(5) 0.98653(3) 1.08484(3) 0.0423(2) Uani 1 1 d . . . . .
O1 O -0.2256(3) 0.96465(15) 1.06814(15) 0.0533(8) Uani 1 1 d . . . . .
O2 O -0.2366(3) 0.90544(19) 1.16174(19) 0.0746(11) Uani 1 1 d . . . . .
O3 O 0.3972(3) 0.57302(14) 1.45043(17) 0.0587(9) Uani 1 1 d . . . . .
O4 O 0.5107(3) 0.58012(15) 1.54851(18) 0.0744(11) Uani 1 1 d . . . . .
O5 O -0.6452(2) 0.95399(13) 1.52815(15) 0.0479(7) Uani 1 1 d . . . . .
O6 O -0.7717(2) 0.85707(14) 1.58366(14) 0.0480(7) Uani 1 1 d . . . . .
O7 O -0.9895(3) 0.79453(15) 1.5916(2) 0.0722(11) Uani 1 1 d . . . . .
O8 O -0.7783(3) 1.15763(14) 1.45755(17) 0.0585(9) Uani 1 1 d . . . . .
N1 N 0.0952(3) 0.92197(14) 1.33609(15) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.1837(3) 0.87298(14) 1.43087(15) 0.0301(7) Uani 1 1 d . . . . .
H2 H 0.200875 0.862834 1.475399 0.036 Uiso 1 1 calc R . . . .
N3 N -0.4606(3) 1.00149(16) 1.17452(19) 0.0436(9) Uani 1 1 d . . . . .
C1 C -0.1800(4) 0.9283(2) 1.1163(2) 0.0470(11) Uani 1 1 d . . . . .
C2 C -0.0496(4) 0.91727(19) 1.1160(2) 0.0390(10) Uani 1 1 d . . . . .
C3 C 0.0136(4) 0.89488(17) 1.17787(19) 0.0358(9) Uani 1 1 d . . . . .
H3 H -0.027141 0.884887 1.217635 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1350(3) 0.88717(17) 1.1815(2) 0.0332(9) Uani 1 1 d . . . . .
C5 C 0.1930(4) 0.9030(2) 1.1232(2) 0.0478(11) Uani 1 1 d . . . . .
H5 H 0.276146 0.899263 1.125395 0.057 Uiso 1 1 calc R . . . .
C6 C 0.1308(4) 0.9242(2) 1.0618(2) 0.0570(13) Uani 1 1 d . . . . .
H6 H 0.171176 0.933666 1.021722 0.068 Uiso 1 1 calc R . . . .
C7 C 0.0102(4) 0.9317(2) 1.0587(2) 0.0501(12) Uani 1 1 d . . . . .
H7 H -0.031679 0.946958 1.016759 0.060 Uiso 1 1 calc R . . . .
C8 C 0.1995(3) 0.86064(17) 1.24622(19) 0.0326(9) Uani 1 1 d . . . . .
C9 C 0.1733(3) 0.87653(16) 1.31432(19) 0.0299(9) Uani 1 1 d . . . . .
C10 C 0.2303(3) 0.84654(17) 1.37367(19) 0.0302(9) Uani 1 1 d . . . . .
C11 C 0.3161(3) 0.80002(17) 1.36915(19) 0.0318(9) Uani 1 1 d . . . . .
C12 C 0.3433(4) 0.78652(18) 1.3018(2) 0.0379(10) Uani 1 1 d . . . . .
H12 H 0.402395 0.756156 1.295545 0.045 Uiso 1 1 calc R . . . .
C13 C 0.2871(3) 0.81586(18) 1.2427(2) 0.0364(9) Uani 1 1 d . . . . .
H13 H 0.309745 0.804680 1.197700 0.044 Uiso 1 1 calc R . . . .
C14 C 0.3765(3) 0.76873(17) 1.43277(19) 0.0309(9) Uani 1 1 d . . . . .
C15 C 0.4312(3) 0.80325(18) 1.4877(2) 0.0388(10) Uani 1 1 d . . . . .
H15 H 0.428806 0.847851 1.485517 0.047 Uiso 1 1 calc R . . . .
C16 C 0.4898(4) 0.77399(19) 1.5462(2) 0.0420(10) Uani 1 1 d . . . . .
H16 H 0.524739 0.798590 1.584125 0.050 Uiso 1 1 calc R . . . .
C17 C 0.4971(3) 0.70959(19) 1.5490(2) 0.0375(10) Uani 1 1 d . . . . .
H17 H 0.540257 0.689604 1.587826 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4413(3) 0.67389(17) 1.49493(19) 0.0296(9) Uani 1 1 d . . . . .
C19 C 0.3816(3) 0.70335(18) 1.43736(19) 0.0309(9) Uani 1 1 d . . . . .
H19 H 0.343467 0.678620 1.400482 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4516(3) 0.60357(18) 1.4978(2) 0.0333(9) Uani 1 1 d . . . . .
C21 C 0.1061(3) 0.91767(17) 1.40543(19) 0.0305(9) Uani 1 1 d . . . . .
C22 C 0.0478(3) 0.95917(18) 1.45294(18) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.0304(3) 1.02203(17) 1.4358(2) 0.0327(9) Uani 1 1 d . . . . .
H23 H 0.050903 1.037260 1.391709 0.039 Uiso 1 1 calc R . . . .
C24 C 0.0166(3) 0.93733(18) 1.5178(2) 0.0344(9) Uani 1 1 d . . . . .
H24 H 0.027689 0.894311 1.530039 0.041 Uiso 1 1 calc R . . . .
C25 C -0.7194(4) 1.1045(2) 1.4406(3) 0.0475(11) Uani 1 1 d . . . . .
C26 C -0.6773(4) 1.0936(2) 1.3765(2) 0.0479(11) Uani 1 1 d . . . . .
H26 H -0.684380 1.124772 1.340635 0.057 Uiso 1 1 calc R . . . .
C27 C -0.6231(4) 1.0352(2) 1.3647(2) 0.0451(11) Uani 1 1 d . . . . .
C28 C -0.6135(3) 0.9904(2) 1.4166(2) 0.0425(11) Uani 1 1 d . . . . .
H28 H -0.577428 0.951236 1.408347 0.051 Uiso 1 1 calc R . . . .
C29 C -0.6564(4) 1.0021(2) 1.4814(2) 0.0416(11) Uani 1 1 d . . . . .
C30 C -0.7068(4) 1.0593(2) 1.4943(2) 0.0468(11) Uani 1 1 d . . . . .
H30 H -0.732791 1.068009 1.539217 0.056 Uiso 1 1 calc R . . . .
C31 C -0.6945(4) 0.9602(2) 1.5934(2) 0.0506(12) Uani 1 1 d . . . . .
H31A H -0.776107 0.976081 1.585670 0.061 Uiso 1 1 calc R . . . .
H31B H -0.647561 0.989900 1.624507 0.061 Uiso 1 1 calc R . . . .
C32 C -0.6928(4) 0.8964(2) 1.6258(2) 0.0565(13) Uani 1 1 d . . . . .
H32A H -0.612301 0.878714 1.628414 0.068 Uiso 1 1 calc R . . . .
H32B H -0.717055 0.898996 1.674212 0.068 Uiso 1 1 calc R . . . .
C33 C -0.7837(4) 0.7971(2) 1.6143(3) 0.0610(14) Uani 1 1 d . . . . .
H33A H -0.796893 0.801855 1.664604 0.073 Uiso 1 1 calc R . . . .
H33B H -0.710522 0.772629 1.611523 0.073 Uiso 1 1 calc R . . . .
C34 C -0.8842(5) 0.7633(2) 1.5765(3) 0.0689(16) Uani 1 1 d . . . . .
H34A H -0.877194 0.763618 1.525179 0.083 Uiso 1 1 calc R . . . .
H34B H -0.885462 0.719018 1.592536 0.083 Uiso 1 1 calc R . . . .
C35 C -1.0923(5) 0.7588(2) 1.5758(3) 0.0721(16) Uani 1 1 d . . . . .
H35A H -1.086826 0.718805 1.602427 0.086 Uiso 1 1 calc R . . . .
H35B H -1.102655 0.749003 1.524884 0.086 Uiso 1 1 calc R . . . .
C36 C -0.8064(4) 1.2034(2) 1.4039(3) 0.0676(15) Uani 1 1 d . . . . .
H36A H -0.827269 1.182413 1.358098 0.081 Uiso 1 1 calc R . . . .
H36B H -0.737826 1.231056 1.399285 0.081 Uiso 1 1 calc R . . . .
C37 C -0.5725(4) 1.02388(19) 1.2974(2) 0.0443(11) Uani 1 1 d . . . . .
C38 C -0.5384(4) 1.0725(2) 1.2552(2) 0.0483(11) Uani 1 1 d . . . . .
H38 H -0.553731 1.114780 1.267452 0.058 Uiso 1 1 calc R . . . .
C39 C -0.4833(4) 1.0602(2) 1.1965(2) 0.0489(11) Uani 1 1 d . . . . .
H39 H -0.459521 1.094724 1.169617 0.059 Uiso 1 1 calc R . . . .
C40 C -0.4958(4) 0.9545(2) 1.2135(2) 0.0486(11) Uani 1 1 d . . . . .
H40 H -0.481258 0.912692 1.198954 0.058 Uiso 1 1 calc R . . . .
C41 C -0.5515(4) 0.9627(2) 1.2730(3) 0.0508(12) Uani 1 1 d . . . . .
H41 H -0.576200 0.927256 1.298001 0.061 Uiso 1 1 calc R . . . .
O1S O -0.6093(5) 1.2773(2) 1.7747(2) 0.1016(14) Uani 1 1 d . U . . .
N1S N -0.7028(7) 1.2277(4) 1.6830(3) 0.148(3) Uani 1 1 d D U . . .
C0AA C -0.6674(9) 1.2347(3) 1.7493(4) 0.124(3) Uani 1 1 d D U . . .
H0AA H -0.689664 1.203098 1.780626 0.149 Uiso 1 1 calc R . . . .
C1S C -0.6642(9) 1.2719(6) 1.6289(5) 0.193(6) Uani 1 1 d D U . . .
H1SA H -0.585376 1.287960 1.646094 0.232 Uiso 1 1 calc R . . . .
H1SB H -0.655164 1.247385 1.585550 0.232 Uiso 1 1 calc R . . . .
C2S C -0.7361(10) 1.3235(7) 1.6102(9) 0.291(11) Uani 1 1 d D U . . .
H2SA H -0.742232 1.350114 1.651691 0.437 Uiso 1 1 calc GR . . . .
H2SB H -0.814576 1.308811 1.592278 0.437 Uiso 1 1 calc GR . . . .
H2SC H -0.701930 1.347911 1.573583 0.437 Uiso 1 1 calc GR . . . .
C3SA C -0.8059(14) 1.1865(9) 1.6573(11) 0.155(8) Uani 0.517(16) 1 d D U P A 1
H3SA H -0.782370 1.162877 1.616188 0.185 Uiso 0.517(16) 1 calc R . P A 1
H3SB H -0.815157 1.155202 1.694858 0.185 Uiso 0.517(16) 1 calc R . P A 1
C4SA C -0.9117(16) 1.2101(13) 1.6388(17) 0.34(2) Uani 0.517(16) 1 d D U P A 1
H4SA H -0.935433 1.238175 1.675677 0.513 Uiso 0.517(16) 1 d R . P A 1
H4SB H -0.968723 1.175715 1.631417 0.513 Uiso 0.517(16) 1 d R . P A 1
H4SC H -0.909003 1.233695 1.594877 0.513 Uiso 0.517(16) 1 d R . P A 1
C3SB C -0.7132(18) 1.1606(9) 1.6570(10) 0.170(9) Uani 0.483(16) 1 d D U P A 2
H3SC H -0.703579 1.162576 1.605954 0.204 Uiso 0.483(16) 1 calc R . P A 2
H3SD H -0.642846 1.138633 1.679150 0.204 Uiso 0.483(16) 1 calc R . P A 2
C4SB C -0.803(2) 1.1219(13) 1.6631(12) 0.278(17) Uani 0.483(16) 1 d D U P A 2
H4SD H -0.779727 1.089918 1.698745 0.417 Uiso 0.483(16) 1 calc GR . P A 2
H4SE H -0.824612 1.101376 1.617681 0.417 Uiso 0.483(16) 1 calc GR . P A 2
H4SF H -0.870026 1.145722 1.677271 0.417 Uiso 0.483(16) 1 calc GR . 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
C4SAa C3SAa N1S 122.0(16) . .
O1 Zn1 O3 102.19(14) . 2_557
O1 Zn1 O4 108.88(16) . 4_475
O1 Zn1 N3 131.82(13) . .
O3 Zn1 N3 96.81(14) 2_557 .
O4 Zn1 O3 122.65(13) 4_475 2_557
C4SBb C3SBb N1S 126.5(16) . .
C4SAa C3SAa H3SA 106.8 . .
C4SAa C3SAa H3SB 106.8 . .
O4 Zn1 N3 96.66(16) 4_475 .
H3SAa C3SAa H3SB 106.7 . .
C3SAa C4SAa H4SA 110.3 . .
C3SAa C4SAa H4SB 109.4 . .
C1 O1 Zn1 110.8(3) . .
C20 O3 Zn1 139.7(3) . 2_547
C20 O4 Zn1 148.2(3) . 4_676
H4SAa C4SAa H4SB 109.5 . .
H4SAa C4SAa H4SC 109.5 . .
C3SAa C4SAa H4SC 108.7 . .
C29 O5 C31 119.1(3) . .
C33 O6 C32 112.2(3) . .
C35 O7 C34 114.0(4) . .
H4SBa C4SAa H4SC 109.5 . .
C4SBb C3SBb H3SC 105.7 . .
C4SBb C3SBb H3SD 105.7 . .
C25 O8 C36 118.4(4) . .
C21 N1 C9 104.2(3) . .
C10 N2 H2 126.5 . .
C21 N2 H2 126.5 . .
C21 N2 C10 106.9(3) . .
C39 N3 Zn1 121.4(3) . .
C40 N3 Zn1 122.1(3) . .
C40 N3 C39 116.4(4) . .
O1 C1 C2 115.4(4) . .
H3SCb C3SBb H3SD 106.1 . .
C3SBb C4SBb H4SD 109.5 . .
C3SBb C4SBb H4SE 109.5 . .
H4SDb C4SBb H4SE 109.5 . .
H4SEb C4SBb H4SF 109.5 . .
H4SDb C4SBb H4SF 109.5 . .
C3SBb C4SBb H4SF 109.5 . .
O2 C1 O1 122.8(4) . .
O2 C1 C2 121.7(4) . .
C3 C2 C1 118.6(4) . .
C7 C2 C1 122.2(4) . .
C7 C2 C3 119.1(4) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C3 C4 C8 120.0(3) . .
C5 C4 C3 118.7(4) . .
C5 C4 C8 121.4(4) . .
C4 C5 H5 119.7 . .
C6 C5 C4 120.7(4) . .
C6 C5 H5 119.7 . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.1(4) . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.6(4) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C9 C8 C4 123.0(3) . .
C13 C8 C4 121.6(3) . .
C13 C8 C9 115.3(3) . .
C8 C9 N1 129.6(3) . .
C8 C9 C10 121.0(3) . .
C10 C9 N1 109.5(3) . .
N2 C10 C9 105.6(3) . .
N2 C10 C11 131.4(3) . .
C11 C10 C9 123.0(3) . .
C10 C11 C14 122.5(3) . .
C12 C11 C10 115.1(3) . .
C12 C11 C14 122.4(3) . .
C11 C12 H12 118.9 . .
C11 C12 C13 122.2(4) . .
C13 C12 H12 118.9 . .
C8 C13 C12 123.3(4) . .
C8 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
C15 C14 C11 121.3(3) . .
C15 C14 C19 118.1(3) . .
C19 C14 C11 120.6(3) . .
C14 C15 H15 119.4 . .
C14 C15 C16 121.3(4) . .
C16 C15 H15 119.4 . .
C15 C16 H16 120.0 . .
C17 C16 C15 120.0(4) . .
C17 C16 H16 120.0 . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.7(4) . .
C18 C17 H17 120.2 . .
C17 C18 C19 119.9(3) . .
C17 C18 C20 119.3(3) . .
C19 C18 C20 120.7(3) . .
C14 C19 H19 119.5 . .
C18 C19 C14 121.0(3) . .
C18 C19 H19 119.5 . .
O3 C20 C18 117.8(3) . .
O4 C20 O3 124.3(4) . .
O4 C20 C18 117.9(4) . .
N1 C21 N2 113.8(3) . .
N1 C21 C22 124.8(3) . .
N2 C21 C22 121.3(3) . .
C23 C22 C21 119.8(3) . .
C23 C22 C24 119.1(3) . .
C24 C22 C21 120.9(3) . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.5(3) 3_578 .
C24 C23 H23 119.7 3_578 .
C22 C24 H24 119.8 . .
C23 C24 C22 120.4(3) 3_578 .
C23 C24 H24 119.8 3_578 .
O8 C25 C26 124.8(4) . .
O8 C25 C30 114.3(4) . .
C26 C25 C30 120.9(4) . .
C25 C26 H26 120.5 . .
C25 C26 C27 119.0(4) . .
C27 C26 H26 120.5 . .
C26 C27 C37 119.6(4) . .
C28 C27 C26 120.1(4) . .
C28 C27 C37 120.3(4) . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.4(4) . .
C29 C28 H28 119.8 . .
O5 C29 C28 115.4(4) . .
O5 C29 C30 124.3(4) . .
C30 C29 C28 120.3(4) . .
C25 C30 H30 120.3 . .
C29 C30 C25 119.3(4) . .
C29 C30 H30 120.3 . .
O5 C31 H31A 110.4 . .
O5 C31 H31B 110.4 . .
O5 C31 C32 106.8(4) . .
H31A C31 H31B 108.6 . .
C32 C31 H31A 110.4 . .
C32 C31 H31B 110.4 . .
O6 C32 C31 108.6(3) . .
O6 C32 H32A 110.0 . .
O6 C32 H32B 110.0 . .
C31 C32 H32A 110.0 . .
C31 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
O6 C33 H33A 109.7 . .
O6 C33 H33B 109.7 . .
O6 C33 C34 109.7(4) . .
H33A C33 H33B 108.2 . .
C34 C33 H33A 109.7 . .
C34 C33 H33B 109.7 . .
O7 C34 C33 107.7(4) . .
O7 C34 H34A 110.2 . .
O7 C34 H34B 110.2 . .
C33 C34 H34A 110.2 . .
C33 C34 H34B 110.2 . .
H34A C34 H34B 108.5 . .
O7 C35 H35A 110.1 . .
O7 C35 H35B 110.1 . .
O7 C35 C36 107.9(4) . 3_378
H35A C35 H35B 108.4 . .
C36 C35 H35A 110.1 3_378 .
C36 C35 H35B 110.1 3_378 .
O8 C36 C35 108.1(4) . 3_378
O8 C36 H36A 110.1 . .
O8 C36 H36B 110.1 . .
C35 C36 H36A 110.1 3_378 .
C35 C36 H36B 110.1 3_378 .
H36A C36 H36B 108.4 . .
C38 C37 C27 122.5(4) . .
C38 C37 C41 115.5(4) . .
C41 C37 C27 122.0(4) . .
C37 C38 H38 119.7 . .
C39 C38 C37 120.7(4) . .
C39 C38 H38 119.7 . .
N3 C39 C38 123.4(4) . .
N3 C39 H39 118.3 . .
C38 C39 H39 118.3 . .
N3 C40 H40 118.1 . .
N3 C40 C41 123.8(4) . .
C41 C40 H40 118.1 . .
C37 C41 H41 120.0 . .
C40 C41 C37 120.1(4) . .
C40 C41 H41 120.0 . .
N1S C3SAa H3SA 106.8 . .
N1S C3SAa H3SB 106.8 . .
N1S C3SBb H3SC 105.7 . .
N1S C3SBb H3SD 105.7 . .
C0AA N1S C1S 121.1(7) . .
C0AA N1S C3SA 122.9(10) . .
C0AA N1S C3SB 115.8(10) . .
C1S N1S C3SA 114.4(11) . .
C1S N1S C3SB 112.7(10) . .
O1S C0AA N1S 126.1(7) . .
O1S C0AA H0AA 117.0 . .
N1S C0AA H0AA 117.0 . .
N1S C1S H1SA 107.9 . .
N1S C1S H1SB 107.9 . .
H1SA C1S H1SB 107.2 . .
C2S C1S N1S 117.8(9) . .
C2S C1S H1SA 107.9 . .
C2S C1S H1SB 107.9 . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SB 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.928(3) .
Zn1 O3 1.960(3) 2_557
Zn1 O4 1.942(3) 4_475
Zn1 N3 2.016(4) .
C3SAa H3SA 0.9900 .
C3SAa H3SB 0.9900 .
C3SAa C4SA 1.326(18) .
C4SAa H4SA 0.9799 .
C4SAa H4SB 0.9802 .
C4SAa H4SC 0.9800 .
C3SBb H3SC 0.9900 .
C3SBb H3SD 0.9900 .
C3SBb C4SB 1.327(16) .
C4SBb H4SD 0.9800 .
C4SBb H4SE 0.9800 .
C4SBb H4SF 0.9800 .
O1 C1 1.273(5) .
O2 C1 1.229(5) .
O3 Zn1 1.960(3) 2_547
O3 C20 1.232(5) .
O4 Zn1 1.942(3) 4_676
O4 C20 1.231(5) .
O5 C29 1.356(5) .
O5 C31 1.418(5) .
O6 C32 1.421(5) .
O6 C33 1.415(5) .
O7 C34 1.426(6) .
O7 C35 1.407(6) .
O8 C25 1.370(5) .
O8 C36 1.426(6) .
N1 C9 1.405(5) .
N1 C21 1.319(5) .
N2 H2 0.8800 .
N2 C10 1.378(5) .
N2 C21 1.357(5) .
N3 C39 1.351(5) .
N3 C40 1.330(6) .
C1 C2 1.508(6) .
C2 C3 1.406(5) .
C2 C7 1.377(6) .
C3 H3 0.9500 .
C3 C4 1.392(5) .
C4 C5 1.388(6) .
C4 C8 1.486(5) .
C5 H5 0.9500 .
C5 C6 1.386(6) .
C6 H6 0.9500 .
C6 C7 1.382(6) .
C7 H7 0.9500 .
C8 C9 1.401(5) .
C8 C13 1.388(5) .
C9 C10 1.404(5) .
C10 C11 1.401(5) .
C11 C12 1.380(5) .
C11 C14 1.494(5) .
C12 H12 0.9500 .
C12 C13 1.390(5) .
C13 H13 0.9500 .
C14 C15 1.379(5) .
C14 C19 1.395(5) .
C15 H15 0.9500 .
C15 C16 1.392(5) .
C16 H16 0.9500 .
C16 C17 1.373(6) .
C17 H17 0.9500 .
C17 C18 1.386(5) .
C18 C19 1.386(5) .
C18 C20 1.501(5) .
C19 H19 0.9500 .
C21 C22 1.469(5) .
C22 C23 1.387(5) .
C22 C24 1.399(5) .
C23 H23 0.9500 .
C23 C24 1.381(5) 3_578
C24 C23 1.381(5) 3_578
C24 H24 0.9500 .
C25 C26 1.375(6) .
C25 C30 1.403(6) .
C26 H26 0.9500 .
C26 C27 1.416(6) .
C27 C28 1.370(6) .
C27 C37 1.476(6) .
C28 H28 0.9500 .
C28 C29 1.394(6) .
C29 C30 1.378(6) .
C30 H30 0.9500 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.491(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.484(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.489(7) 3_378
C36 C35 1.489(7) 3_378
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.388(6) .
C37 C41 1.410(6) .
C38 H38 0.9500 .
C38 C39 1.360(6) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C40 C41 1.364(6) .
C41 H41 0.9500 .
O1S C0AA 1.198(8) .
N1S C0AA 1.299(9) .
N1S C1S 1.492(10) .
N1S C3SA 1.512(15) .
N1S C3SB 1.513(14) .
C0AA H0AA 0.9500 .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C1S C2S 1.398(5) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 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_4
Zn1 O1 C1 O2 7.8(6) . .
Zn1 O1 C1 C2 -169.6(3) . .
Zn1 O3 C20 O4 -11.8(7) 2_547 .
Zn1 O3 C20 C18 170.6(3) 2_547 .
Zn1 O4 C20 O3 36.2(9) 4_676 .
Zn1 O4 C20 C18 -146.1(5) 4_676 .
Zn1 N3 C39 C38 177.5(3) . .
Zn1 N3 C40 C41 -177.5(3) . .
O1 C1 C2 C3 160.5(4) . .
O1 C1 C2 C7 -15.7(6) . .
O2 C1 C2 C3 -17.0(6) . .
O2 C1 C2 C7 166.8(5) . .
O5 C29 C30 C25 -176.5(4) . .
O5 C31 C32 O6 -66.7(4) . .
O6 C33 C34 O7 -68.8(5) . .
O8 C25 C26 C27 -176.8(4) . .
O8 C25 C30 C29 175.4(4) . .
N1 C9 C10 N2 1.6(4) . .
N1 C9 C10 C11 -178.2(3) . .
N1 C21 C22 C23 -34.8(6) . .
N1 C21 C22 C24 149.7(4) . .
N2 C10 C11 C12 -178.2(4) . .
N2 C10 C11 C14 0.0(6) . .
N2 C21 C22 C23 141.0(4) . .
N2 C21 C22 C24 -34.6(5) . .
N3 C40 C41 C37 -1.5(7) . .
C1 C2 C3 C4 -176.5(4) . .
C1 C2 C7 C6 176.3(4) . .
C2 C3 C4 C5 1.0(6) . .
C2 C3 C4 C8 -177.2(4) . .
C3 C2 C7 C6 0.1(7) . .
C3 C4 C5 C6 -2.0(6) . .
C3 C4 C8 C9 -40.4(5) . .
C3 C4 C8 C13 136.6(4) . .
C4 C5 C6 C7 2.0(7) . .
C4 C8 C9 N1 -6.7(6) . .
C4 C8 C9 C10 174.9(3) . .
C4 C8 C13 C12 -175.1(4) . .
C5 C4 C8 C9 141.4(4) . .
C5 C4 C8 C13 -41.5(6) . .
C5 C6 C7 C2 -1.1(8) . .
C7 C2 C3 C4 -0.1(6) . .
C8 C4 C5 C6 176.2(4) . .
C8 C9 C10 N2 -179.7(3) . .
C8 C9 C10 C11 0.5(6) . .
C9 N1 C21 N2 -0.6(4) . .
C9 N1 C21 C22 175.4(3) . .
C9 C8 C13 C12 2.2(6) . .
C9 C10 C11 C12 1.5(6) . .
C9 C10 C11 C14 179.6(3) . .
C10 N2 C21 N1 1.6(4) . .
C10 N2 C21 C22 -174.5(3) . .
C10 C11 C12 C13 -1.7(6) . .
C10 C11 C14 C15 -53.1(5) . .
C10 C11 C14 C19 128.5(4) . .
C11 C12 C13 C8 -0.2(6) . .
C11 C14 C15 C16 -178.5(4) . .
C11 C14 C19 C18 177.5(3) . .
C12 C11 C14 C15 124.9(4) . .
C12 C11 C14 C19 -53.4(5) . .
C13 C8 C9 N1 176.1(4) . .
C13 C8 C9 C10 -2.3(5) . .
C14 C11 C12 C13 -179.8(4) . .
C14 C15 C16 C17 2.0(6) . .
C15 C14 C19 C18 -1.0(5) . .
C15 C16 C17 C18 -3.0(6) . .
C16 C17 C18 C19 2.0(6) . .
C16 C17 C18 C20 178.9(4) . .
C17 C18 C19 C14 0.0(5) . .
C17 C18 C20 O3 177.2(4) . .
C17 C18 C20 O4 -0.6(6) . .
C19 C14 C15 C16 0.0(6) . .
C19 C18 C20 O3 -5.9(5) . .
C19 C18 C20 O4 176.4(4) . .
C20 C18 C19 C14 -176.9(3) . .
C21 N1 C9 C8 -179.2(4) . .
C21 N1 C9 C10 -0.6(4) . .
C21 N2 C10 C9 -1.9(4) . .
C21 N2 C10 C11 177.8(4) . .
C21 C22 C23 C24 -175.3(3) . 3_578
C21 C22 C24 C23 175.2(3) . 3_578
C23 C22 C24 C23 -0.3(6) . 3_578
C24 C22 C23 C24 0.3(6) . 3_578
C25 O8 C36 C35 157.0(4) . 3_378
C25 C26 C27 C28 0.2(6) . .
C25 C26 C27 C37 -177.1(4) . .
C26 C25 C30 C29 -3.0(6) . .
C26 C27 C28 C29 -0.3(6) . .
C26 C27 C37 C38 22.8(6) . .
C26 C27 C37 C41 -159.6(4) . .
C27 C28 C29 O5 178.2(4) . .
C27 C28 C29 C30 -1.2(6) . .
C27 C37 C38 C39 174.6(4) . .
C27 C37 C41 C40 -174.6(4) . .
C28 C27 C37 C38 -154.5(4) . .
C28 C27 C37 C41 23.1(6) . .
C28 C29 C30 C25 2.9(6) . .
C29 O5 C31 C32 167.5(4) . .
C30 C25 C26 C27 1.5(6) . .
C31 O5 C29 C28 -175.3(3) . .
C31 O5 C29 C30 4.2(6) . .
C32 O6 C33 C34 168.2(4) . .
C33 O6 C32 C31 -174.5(4) . .
C34 O7 C35 C36 178.5(4) . 3_378
C35 O7 C34 C33 -163.5(4) . .
C36 O8 C25 C26 4.9(6) . .
C36 O8 C25 C30 -173.5(4) . .
C37 C27 C28 C29 177.0(4) . .
C37 C38 C39 N3 1.5(7) . .
C38 C37 C41 C40 3.1(6) . .
C39 N3 C40 C41 -0.3(6) . .
C3SAa N1S C0AA O1S -159.3(11) . .
C3SBb N1S C0AA O1S 147.5(12) . .
C3SBb N1S C1S C2S 123.7(14) . .
C3SAa N1S C1S C2S 72.7(14) . .
C40 N3 C39 C38 0.3(6) . .
C41 C37 C38 C39 -3.2(6) . .
C0AA N1S C3SBb C4SBb 82(3) . .
C0AA N1S C3SAa C4SAa 100(3) . .
C0AA N1S C1S C2S -92.9(14) . .
C1S N1S C3SAa C4SAa -66(3) . .
C1S N1S C3SBb C4SBb -133(2) . .
C1S N1S C0AA O1S 5.2(15) . .
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 -0.009 0.098 0.185 200.5 49.3 C5H11NO
2 0.009 -0.098 0.815 200.5 49.5 C5H11NO
3 -0.009 0.402 0.685 200.5 49.3 C5H11NO
4 0.009 0.598 0.315 200.5 49.4 C5H11NO
