#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221984.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_7221984
loop_
_publ_author_name
'Tahier, Tayyibah'
'Oliver, Clive L.'
_publ_section_title
;
 In situ variable-temperature single crystal X-ray diffraction studies of
 the single-crystal-to-single-crystal dehydration and rehydration of a
 mixed-ligand 2D zinc metal--organic framework using trimesate and
 4,4′-bipyridine-N,N′-dioxide as ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8946
_journal_paper_doi               10.1039/C5CE01297J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C57 H54 N6 O48 S3 Zn9, 4.21(O)'
_chemical_formula_sum            'C57 H54 N6 O51.2 S3 Zn9'
_chemical_formula_weight         2326.82
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.798(19)
_cell_length_b                   18.798
_cell_length_c                   21.57(2)
_cell_measurement_temperature    298
_cell_volume                     6601(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20095
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.874
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3497
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.057(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0806P)²+6.5153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                6786
_reflns_number_total             7886
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01297j2.cif
_cod_data_source_block           298k
_cod_depositor_comments
'Adding full bibliography for 7221983--7221988.cif.'
_cod_original_cell_volume        6602(15)
_cod_original_formula_sum        'C57 H54 N6 O51.20 S3 Zn9'
_cod_database_code               7221984
#BEGIN Tags that were not found in dictionaries:
_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. Twinned data refinement
 Scales: 0.8142(11) 0.1858(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Uiso: O5W(0.05) O6W(0.05)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
4.b Ternary CH refined with riding coordinates:
 O9(H9)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Zn01 Zn -0.54361(6) -0.65050(6) -0.51798(4) 0.0206(2) Uani 1 1 d . . .
Zn02 Zn -0.65404(6) -0.54517(6) -0.52647(5) 0.0241(2) Uani 1 1 d . . .
Zn03 Zn -0.74114(6) -0.74145(6) -0.54167(5) 0.0273(2) Uani 1 1 d . . .
S1 S -0.62725(14) -0.63248(15) -0.64281(9) 0.0271(4) Uani 1 1 d . . .
O9 O -0.6502(3) -0.6483(3) -0.4982(2) 0.0209(11) Uani 1 1 d . . .
H9 H -0.6603 -0.6555 -0.4535 0.025 Uiso 1 1 calc R . .
O3 O -0.1718(4) -0.3902(4) -0.5265(3) 0.0246(12) Uani 1 1 d . . .
O4S O -0.6168(5) -0.6245(5) -0.7099(3) 0.0424(17) Uani 1 1 d . . .
O1W O -0.6755(6) -0.4513(6) -0.5586(5) 0.053(2) Uani 1 1 d . . .
H1WA H -0.6283 -0.4018 -0.5646 0.079 Uiso 1 1 d GR . .
H1WB H -0.7068 -0.4405 -0.5317 0.079 Uiso 1 1 d GR . .
O2 O -0.4673(4) -0.5280(4) -0.5088(4) 0.0329(15) Uani 1 1 d . . .
O7 O -0.5214(5) -0.6627(5) -0.4246(3) 0.0350(15) Uani 1 1 d . . .
O1 O -0.5342(4) -0.4582(4) -0.5131(4) 0.0348(16) Uani 1 1 d . . .
O8 O -0.6555(5) -1.2069(4) -0.2933(4) 0.0392(16) Uani 1 1 d . . .
O2W O -0.6850(6) -0.5228(6) -0.4387(4) 0.047(2) Uani 1 1 d . . .
H2WA H -0.7386 -0.5294 -0.4358 0.070 Uiso 1 1 d GR . .
H2WB H -0.6502 -0.4686 -0.4226 0.070 Uiso 1 1 d GR . .
O1S O -0.5559(4) -0.6318(5) -0.6144(3) 0.0324(14) Uani 1 1 d . . .
O4 O -0.0985(4) -0.2531(5) -0.5235(5) 0.0427(19) Uani 1 1 d . . .
O3S O -0.6359(5) -0.5643(5) -0.6183(3) 0.0372(16) Uani 1 1 d . . .
O6 O -0.3781(5) -0.1628(5) -0.5427(4) 0.045(2) Uani 1 1 d . . .
O2S O -0.7022(4) -0.7110(5) -0.6276(3) 0.0361(15) Uani 1 1 d . . .
N2 N -0.6379(5) -1.1345(5) -0.3153(3) 0.0281(15) Uani 1 1 d . . .
N1 N -0.5389(5) -0.7379(5) -0.4052(3) 0.0289(16) Uani 1 1 d . . .
C11 C -0.5012(6) -0.8393(6) -0.3962(4) 0.0324(18) Uani 1 1 d . . .
H11 H -0.4621 -0.8552 -0.4022 0.039 Uiso 1 1 calc R . .
C1 C -0.3900(5) -0.3852(5) -0.5157(4) 0.0189(13) Uani 1 1 d . . .
C16 C -0.5378(6) -0.9999(6) -0.3456(4) 0.0310(18) Uani 1 1 d . . .
H16 H -0.4831 -0.9618 -0.3538 0.037 Uiso 1 1 calc R . .
C3 C -0.2422(5) -0.3157(5) -0.5205(4) 0.0195(15) Uani 1 1 d . . .
C2 C -0.3171(5) -0.3878(5) -0.5174(4) 0.0188(14) Uani 1 1 d . . .
H2 H -0.3189 -0.4381 -0.5166 0.023 Uiso 1 1 calc R . .
C15 C -0.5977(6) -0.9781(6) -0.3527(4) 0.0261(17) Uani 1 1 d . . .
C10 C -0.4845(6) -0.7633(6) -0.4146(5) 0.035(2) Uani 1 1 d . . .
H10 H -0.4348 -0.7284 -0.4340 0.041 Uiso 1 1 calc R . .
C6 C -0.3868(6) -0.3101(5) -0.5200(4) 0.0236(16) Uani 1 1 d . . .
H6 H -0.4351 -0.3077 -0.5201 0.028 Uiso 1 1 calc R . .
O5 O -0.2443(5) -0.0928(5) -0.5262(5) 0.049(2) Uani 1 1 d . . .
C12 C -0.5751(6) -0.8930(6) -0.3689(4) 0.0267(17) Uani 1 1 d . . .
C7 C -0.4706(5) -0.4636(5) -0.5123(4) 0.0219(15) Uani 1 1 d . . .
C13 C -0.6302(7) -0.8645(7) -0.3590(5) 0.034(2) Uani 1 1 d . . .
H13 H -0.6804 -0.8986 -0.3401 0.040 Uiso 1 1 calc R . .
C4 C -0.2401(5) -0.2405(5) -0.5233(4) 0.0247(15) Uani 1 1 d . . .
H4 H -0.1900 -0.1917 -0.5245 0.030 Uiso 1 1 calc R . .
C8 C -0.1653(5) -0.3209(5) -0.5237(4) 0.0229(16) Uani 1 1 d . . .
C19 C -0.6785(7) -1.0389(6) -0.3426(4) 0.0344(19) Uani 1 1 d . . .
H19 H -0.7206 -1.0272 -0.3484 0.041 Uiso 1 1 calc R . .
C17 C -0.5594(6) -1.0787(6) -0.3263(4) 0.0328(19) Uani 1 1 d . . .
H17 H -0.5188 -1.0927 -0.3209 0.039 Uiso 1 1 calc R . .
C5 C -0.3121(5) -0.2390(5) -0.5242(4) 0.0245(17) Uani 1 1 d . . .
C14 C -0.6109(7) -0.7865(6) -0.3770(4) 0.032(2) Uani 1 1 d . . .
H14 H -0.6474 -0.7677 -0.3695 0.039 Uiso 1 1 calc R . .
C9 C -0.3121(6) -0.1597(6) -0.5311(5) 0.0284(19) Uani 1 1 d . . .
C18 C -0.6966(6) -1.1157(7) -0.3241(5) 0.0343(19) Uani 1 1 d . . .
H18 H -0.7511 -1.1556 -0.3175 0.041 Uiso 1 1 calc R . .
O3W O -0.4418(4) -0.6581(4) -0.5474(3) 0.0286(13) Uani 1 1 d . . .
H3WA H -0.4556 -0.6992 -0.5745 0.043 Uiso 1 1 d GR . .
H3WB H -0.4163 -0.6670 -0.5156 0.043 Uiso 1 1 d GR . .
O4W O -0.5610(11) -0.3300(9) -0.4473(10) 0.112(8) Uani 0.93(5) 1 d . . .
O5W O -0.6667 -0.3333 -0.3721(16) 0.050 Uiso 0.40(4) 3 d S T P
O6W O -0.5179(17) -0.3346(18) -0.6377(11) 0.050 Uiso 0.34(2) 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O9 Zn01 O3 91.7(2) . 2_445
O9 Zn01 O7 93.0(3) . .
O9 Zn01 O1S 90.7(2) . .
O9 Zn01 O3W 173.7(3) . .
O3 Zn01 O1S 93.3(3) 2_445 .
O2 Zn01 O9 95.7(3) . .
O2 Zn01 O3 172.2(3) . 2_445
O2 Zn01 O7 87.9(3) . .
O2 Zn01 O1S 89.0(3) . .
O2 Zn01 O3W 87.4(3) . .
O7 Zn01 O3 89.4(3) . 2_445
O7 Zn01 O1S 175.4(3) . .
O3W Zn01 O3 85.4(3) . 2_445
O3W Zn01 O7 92.6(3) . .
O3W Zn01 O1S 83.9(3) . .
O9 Zn02 O1W 171.9(3) . .
O9 Zn02 O2W 93.7(3) . .
O9 Zn02 O3S 91.9(2) . .
O9 Zn02 O6 89.0(3) . 3_445
O1W Zn02 O6 82.9(4) . 3_445
O1 Zn02 O9 99.6(3) . .
O1 Zn02 O1W 88.4(3) . .
O1 Zn02 O2W 91.0(4) . .
O1 Zn02 O3S 93.6(3) . .
O1 Zn02 O6 171.2(3) . 3_445
O2W Zn02 O1W 86.6(4) . .
O2W Zn02 O6 86.8(4) . 3_445
O3S Zn02 O1W 87.0(3) . .
O3S Zn02 O2W 172.1(3) . .
O3S Zn02 O6 87.7(3) . 3_445
O9 Zn03 O2S 99.1(3) . .
O4 Zn03 O9 112.7(3) 2_445 .
O4 Zn03 O2S 107.9(4) 2_445 .
O5 Zn03 O9 115.1(3) 3_445 .
O5 Zn03 O4 107.3(3) 3_445 2_445
O5 Zn03 O2S 114.5(4) 3_445 .
O4S S1 O1S 109.7(4) . .
O4S S1 O3S 109.7(5) . .
O4S S1 O2S 109.5(5) . .
O1S S1 O3S 109.9(4) . .
O1S S1 O2S 109.0(4) . .
O3S S1 O2S 109.0(5) . .
Zn01 O9 Zn02 116.5(2) . .
Zn01 O9 H9 108.9 . .
Zn02 O9 H9 108.9 . .
Zn03 O9 Zn01 107.7(3) . .
Zn03 O9 Zn02 105.8(3) . .
Zn03 O9 H9 108.9 . .
C8 O3 Zn01 144.6(6) . 3_545
Zn02 O1W H1WA 113.6 . .
Zn02 O1W H1WB 112.7 . .
H1WA O1W H1WB 105.4 . .
C7 O2 Zn01 138.4(6) . .
N1 O7 Zn01 117.1(5) . .
C7 O1 Zn02 131.0(6) . .
Zn02 O2W H2WA 114.6 . .
Zn02 O2W H2WB 115.7 . .
H2WA O2W H2WB 103.2 . .
S1 O1S Zn01 125.3(4) . .
C8 O4 Zn03 115.8(6) . 3_545
S1 O3S Zn02 126.6(4) . .
C9 O6 Zn02 146.2(7) . 2_455
S1 O2S Zn03 121.8(4) . .
O8 N2 C17 118.9(8) . .
O8 N2 C18 120.9(8) . .
C18 N2 C17 120.2(8) . .
C10 N1 O7 119.7(8) . .
C10 N1 C14 121.0(8) . .
C14 N1 O7 119.3(8) . .
C10 C11 H11 119.6 . .
C10 C11 C12 120.8(10) . .
C12 C11 H11 119.6 . .
C2 C1 C7 119.8(7) . .
C6 C1 C2 119.4(7) . .
C6 C1 C7 120.8(8) . .
C15 C16 H16 119.9 . .
C15 C16 C17 120.1(9) . .
C17 C16 H16 119.9 . .
C2 C3 C4 119.6(8) . .
C2 C3 C8 118.7(7) . .
C4 C3 C8 121.6(7) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.2(7) . .
C3 C2 H2 119.9 . .
C16 C15 C12 120.8(9) . .
C19 C15 C16 117.1(9) . .
C19 C15 C12 122.1(9) . .
N1 C10 C11 120.9(10) . .
N1 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C1 C6 H6 120.1 . .
C5 C6 C1 119.8(8) . .
C5 C6 H6 120.1 . .
C9 O5 Zn03 110.9(7) . 2_455
C11 C12 C15 122.2(8) . .
C11 C12 C13 117.0(9) . .
C13 C12 C15 120.8(9) . .
O2 C7 O1 126.5(8) . .
O2 C7 C1 116.1(8) . .
O1 C7 C1 117.3(8) . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.9(10) . .
C14 C13 H13 119.6 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.6(8) . .
C5 C4 H4 120.2 . .
O3 C8 O4 125.6(8) . .
O3 C8 C3 118.4(7) . .
O4 C8 C3 116.0(8) . .
C15 C19 H19 119.8 . .
C18 C19 C15 120.5(9) . .
C18 C19 H19 119.8 . .
N2 C17 C16 120.6(9) . .
N2 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C6 C5 C9 117.7(8) . .
C4 C5 C6 121.3(8) . .
C4 C5 C9 121.0(8) . .
N1 C14 C13 119.4(9) . .
N1 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
O6 C9 O5 123.4(9) . .
O6 C9 C5 118.1(9) . .
O5 C9 C5 118.5(9) . .
N2 C18 C19 121.4(10) . .
N2 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
Zn01 O3W H3WA 112.1 . .
Zn01 O3W H3WB 111.8 . .
H3WA O3W H3WB 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O9 2.069(6) .
Zn01 O3 2.143(6) 2_445
Zn01 O2 2.025(7) .
Zn01 O7 2.093(7) .
Zn01 O1S 2.141(7) .
Zn01 O3W 2.089(7) .
Zn02 O9 2.067(6) .
Zn02 O1W 2.115(8) .
Zn02 O1 2.037(7) .
Zn02 O2W 2.084(8) .
Zn02 O3S 2.072(7) .
Zn02 O6 2.166(8) 3_445
Zn03 O9 1.968(5) .
Zn03 O4 1.942(7) 2_445
Zn03 O2S 1.970(7) .
Zn03 O5 1.928(8) 3_445
S1 O4S 1.457(7) .
S1 O1S 1.469(7) .
S1 O3S 1.468(7) .
S1 O2S 1.481(8) .
O9 H9 0.9800 .
O3 Zn01 2.143(6) 3_545
O3 C8 1.246(11) .
O1W H1WA 0.9182 .
O1W H1WB 0.9190 .
O2 C7 1.246(11) .
O7 N1 1.348(10) .
O1 C7 1.248(11) .
O8 N2 1.316(10) .
O2W H2WA 0.9541 .
O2W H2WB 0.9598 .
O4 Zn03 1.942(7) 3_545
O4 C8 1.265(11) .
O6 Zn02 2.166(7) 2_455
O6 C9 1.238(12) .
N2 C17 1.337(13) .
N2 C18 1.330(13) .
N1 C10 1.342(13) .
N1 C14 1.342(13) .
C11 H11 0.9300 .
C11 C10 1.361(14) .
C11 C12 1.377(14) .
C1 C2 1.395(11) .
C1 C6 1.387(11) .
C1 C7 1.496(11) .
C16 H16 0.9300 .
C16 C15 1.385(13) .
C16 C17 1.390(14) .
C3 C2 1.384(11) .
C3 C4 1.395(11) .
C3 C8 1.499(11) .
C2 H2 0.9300 .
C15 C12 1.478(12) .
C15 C19 1.387(15) .
C10 H10 0.9300 .
C6 H6 0.9300 .
C6 C5 1.375(12) .
O5 Zn03 1.928(7) 2_455
O5 C9 1.271(13) .
C12 C13 1.399(13) .
C13 H13 0.9300 .
C13 C14 1.378(14) .
C4 H4 0.9300 .
C4 C5 1.368(12) .
C19 H19 0.9300 .
C19 C18 1.367(14) .
C17 H17 0.9300 .
C5 C9 1.498(12) .
C14 H14 0.9300 .
C18 H18 0.9300 .
O3W H3WA 0.8962 .
O3W H3WB 0.8985 .
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
Zn01 O3 C8 O4 14.2(17) 3_545
Zn01 O3 C8 C3 -166.0(7) 3_545
Zn01 O2 C7 O1 14.2(16) .
Zn01 O2 C7 C1 -166.0(7) .
Zn01 O7 N1 C10 82.3(10) .
Zn01 O7 N1 C14 -97.5(9) .
Zn02 O1 C7 O2 -14.0(14) .
Zn02 O1 C7 C1 166.3(6) .
Zn02 O6 C9 O5 -39(2) 2_455
Zn02 O6 C9 C5 142.5(11) 2_455
Zn03 O4 C8 O3 9.7(14) 3_545
Zn03 O4 C8 C3 -170.0(6) 3_545
Zn03 O5 C9 O6 -1.8(14) 2_455
Zn03 O5 C9 C5 176.5(7) 2_455
O4S S1 O1S Zn01 -175.3(5) .
O4S S1 O3S Zn02 179.1(5) .
O4S S1 O2S Zn03 -176.4(5) .
O7 N1 C10 C11 -179.2(9) .
O7 N1 C14 C13 177.8(9) .
O8 N2 C17 C16 -175.8(9) .
O8 N2 C18 C19 175.2(9) .
O1S S1 O3S Zn02 -60.2(7) .
O1S S1 O2S Zn03 63.6(6) .
O3S S1 O1S Zn01 64.1(6) .
O3S S1 O2S Zn03 -56.4(6) .
O2S S1 O1S Zn01 -55.3(6) .
O2S S1 O3S Zn02 59.2(7) .
C11 C12 C13 C14 1.0(14) .
C1 C6 C5 C4 -1.0(14) .
C1 C6 C5 C9 177.8(8) .
C16 C15 C12 C11 20.9(12) .
C16 C15 C12 C13 -161.5(9) .
C16 C15 C19 C18 2.4(13) .
C3 C4 C5 C6 2.5(14) .
C3 C4 C5 C9 -176.2(8) .
C2 C1 C6 C5 -1.8(13) .
C2 C1 C7 O2 2.7(12) .
C2 C1 C7 O1 -177.5(8) .
C2 C3 C4 C5 -1.3(13) .
C2 C3 C8 O3 3.3(12) .
C2 C3 C8 O4 -176.9(9) .
C15 C16 C17 N2 1.0(14) .
C15 C12 C13 C14 -176.7(9) .
C15 C19 C18 N2 0.1(15) .
C10 N1 C14 C13 -2.0(15) .
C10 C11 C12 C15 175.3(9) .
C10 C11 C12 C13 -2.4(14) .
C6 C1 C2 C3 3.0(12) .
C6 C1 C7 O2 179.8(8) .
C6 C1 C7 O1 -0.4(12) .
C6 C5 C9 O6 -11.4(14) .
C6 C5 C9 O5 170.1(10) .
C12 C11 C10 N1 1.7(15) .
C12 C15 C19 C18 -176.1(8) .
C12 C13 C14 N1 1.2(15) .
C7 C1 C2 C3 -179.8(7) .
C7 C1 C6 C5 -178.9(8) .
C4 C3 C2 C1 -1.5(12) .
C4 C3 C8 O3 -173.8(8) .
C4 C3 C8 O4 6.0(13) .
C4 C5 C9 O6 167.3(9) .
C4 C5 C9 O5 -11.1(15) .
C8 C3 C2 C1 -178.6(7) .
C8 C3 C4 C5 175.8(8) .
C19 C15 C12 C11 -160.7(9) .
C19 C15 C12 C13 16.9(12) .
C17 N2 C18 C19 -2.1(15) .
C17 C16 C15 C12 175.6(8) .
C17 C16 C15 C19 -2.9(13) .
C14 N1 C10 C11 0.6(15) .
C18 N2 C17 C16 1.5(14) .
#BEGIN Loops that were not found in dictionaries:
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8142(11)
2 0.1858(11)
#END Loops that were not found in dictionaries
