#------------------------------------------------------------------------------
#$Date: 2016-01-09 11:25:38 +0100 (Sat 09 de Jan de 2016) $
#$Revision: 173745 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221985.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_7221985
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, 0.96(O)'
_chemical_formula_sum            'C57 H54 N6 O48.96 S3 Zn9'
_chemical_formula_weight         2290.93
_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                   18.795(18)
_cell_length_b                   18.795
_cell_length_c                   21.47(2)
_cell_measurement_temperature    323
_cell_volume                     6568(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      323
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20037
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.905
_diffrn_reflns_theta_min         1.570
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3443
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 2860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0482
_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)+(0.0803P)²+2.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.902
_reflns_friedel_fraction_full    0.986
_reflns_friedel_fraction_max     0.831
_reflns_number_gt                6921
_reflns_number_total             7879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01297j2.cif
_cod_data_source_block           323k
_cod_depositor_comments
'Adding full bibliography for 7221983--7221988.cif.'
_cod_original_cell_volume        6568(14)
_cod_database_code               7221985
_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: 0.815(3) 0.185(3)
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: O4W(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'
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
Zn01 Zn 0.54339(5) 0.65067(5) 0.51768(4) 0.02233(18) Uani 1 1 d .
Zn02 Zn 0.65347(5) 0.54584(6) 0.52644(5) 0.0290(2) Uani 1 1 d .
Zn03 Zn 0.74069(5) 0.74187(5) 0.54197(5) 0.0291(2) Uani 1 1 d .
S1 S 0.62713(13) 0.63252(13) 0.64332(8) 0.0307(4) Uani 1 1 d .
O9 O 0.6504(3) 0.6485(3) 0.4975(2) 0.0236(10) Uani 1 1 d .
H9 H 0.6608 0.6558 0.4526 0.028 Uiso 1 1 calc R
O3 O 0.1726(3) 0.3903(3) 0.5263(3) 0.0263(11) Uani 1 1 d .
O4S O 0.6171(5) 0.6247(5) 0.7112(3) 0.0517(18) Uani 1 1 d .
O1W O 0.6733(6) 0.4482(6) 0.5592(5) 0.077(3) Uani 1 1 d .
H1WA H 0.7224 0.4523 0.5900 0.116 Uiso 1 1 d GR
H1WB H 0.6365 0.3825 0.5486 0.116 Uiso 1 1 d GR
O2 O 0.4676(4) 0.5279(3) 0.5076(3) 0.0356(13) Uani 1 1 d .
O7 O 0.5218(4) 0.6633(4) 0.4240(2) 0.0329(12) Uani 1 1 d .
O1 O 0.5349(4) 0.4591(4) 0.5141(4) 0.0419(15) Uani 1 1 d .
O8 O 0.6564(4) 1.2078(4) 0.2954(3) 0.0432(14) Uani 1 1 d .
O2W O 0.6847(6) 0.5221(6) 0.4390(3) 0.058(2) Uani 1 1 d .
H2WA H 0.6518 0.4701 0.4269 0.088 Uiso 1 1 d GR
H2WB H 0.7360 0.5307 0.4382 0.088 Uiso 1 1 d GR
O1S O 0.5557(4) 0.6317(4) 0.6145(3) 0.0385(14) Uani 1 1 d .
O4 O 0.0976(4) 0.2520(4) 0.5248(4) 0.0429(15) Uani 1 1 d .
O3S O 0.6382(5) 0.5659(4) 0.6182(3) 0.0435(16) Uani 1 1 d .
O6 O 0.3800(5) 0.1634(4) 0.5405(4) 0.0513(19) Uani 1 1 d .
O2S O 0.7027(4) 0.7109(4) 0.6282(3) 0.0433(15) Uani 1 1 d .
N2 N 0.6386(4) 1.1354(4) 0.3167(3) 0.0304(14) Uani 1 1 d .
N1 N 0.5387(5) 0.7384(4) 0.4043(3) 0.0318(15) Uani 1 1 d .
C11 C 0.5014(6) 0.8391(6) 0.3945(4) 0.0369(18) Uani 1 1 d .
H11 H 0.4621 0.8548 0.3999 0.044 Uiso 1 1 calc R
C1 C 0.3905(4) 0.3858(4) 0.5159(3) 0.0207(12) Uani 1 1 d .
C16 C 0.5383(6) 1.0008(6) 0.3460(3) 0.0317(16) Uani 1 1 d .
H16 H 0.4837 0.9630 0.3549 0.038 Uiso 1 1 calc R
C3 C 0.2426(4) 0.3152(4) 0.5212(3) 0.0209(13) Uani 1 1 d .
C2 C 0.3176(4) 0.3876(4) 0.5173(3) 0.0188(12) Uani 1 1 d .
H2 H 0.3190 0.4377 0.5157 0.023 Uiso 1 1 calc R
C15 C 0.5974(5) 0.9784(5) 0.3519(3) 0.0274(15) Uani 1 1 d .
C10 C 0.4837(6) 0.7625(6) 0.4130(4) 0.0385(19) Uani 1 1 d .
H10 H 0.4334 0.7272 0.4315 0.046 Uiso 1 1 calc R
C6 C 0.3871(5) 0.3097(4) 0.5207(4) 0.0254(14) Uani 1 1 d .
H6 H 0.4353 0.3071 0.5210 0.030 Uiso 1 1 calc R
O5 O 0.2463(4) 0.0930(4) 0.5296(4) 0.0505(18) Uani 1 1 d .
C12 C 0.5752(5) 0.8932(5) 0.3683(3) 0.0303(16) Uani 1 1 d .
C7 C 0.4716(4) 0.4643(4) 0.5127(3) 0.0237(14) Uani 1 1 d .
C13 C 0.6288(6) 0.8640(6) 0.3594(4) 0.0373(19) Uani 1 1 d .
H13 H 0.6793 0.8983 0.3407 0.045 Uiso 1 1 calc R
C4 C 0.2409(4) 0.2403(4) 0.5249(3) 0.0246(14) Uani 1 1 d .
H4 H 0.1911 0.1913 0.5273 0.029 Uiso 1 1 calc R
C8 C 0.1662(5) 0.3206(5) 0.5239(3) 0.0242(14) Uani 1 1 d .
C19 C 0.6790(6) 1.0391(6) 0.3431(4) 0.0371(18) Uani 1 1 d .
H19 H 0.7210 1.0272 0.3488 0.044 Uiso 1 1 calc R
C17 C 0.5601(6) 1.0787(6) 0.3272(4) 0.0350(18) Uani 1 1 d .
H17 H 0.5194 1.0925 0.3215 0.042 Uiso 1 1 calc R
C5 C 0.3133(4) 0.2400(4) 0.5248(4) 0.0252(15) Uani 1 1 d .
C14 C 0.6108(6) 0.7866(6) 0.3770(4) 0.0364(19) Uani 1 1 d .
H14 H 0.6478 0.7683 0.3701 0.044 Uiso 1 1 calc R
C9 C 0.3140(5) 0.1599(5) 0.5318(4) 0.0294(16) Uani 1 1 d .
C18 C 0.6968(6) 1.1168(6) 0.3258(4) 0.0374(18) Uani 1 1 d .
H18 H 0.7514 1.1573 0.3204 0.045 Uiso 1 1 calc R
O3W O 0.4414(3) 0.6588(4) 0.5472(3) 0.0293(11) Uani 1 1 d .
H3WA H 0.4199 0.6749 0.5163 0.044 Uiso 1 1 d GR
H3WB H 0.4537 0.6952 0.5785 0.044 Uiso 1 1 d GR
O4W O 0.7602(15) 0.4298(15) 0.4409(10) 0.050 Uiso 0.320(19) 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_665
O9 Zn01 O7 92.7(2) . .
O9 Zn01 O1S 90.7(2) . .
O9 Zn01 O3W 173.8(2) . .
O2 Zn01 O9 95.3(2) . .
O2 Zn01 O3 172.5(2) . 2_665
O2 Zn01 O7 87.8(3) . .
O2 Zn01 O1S 89.2(3) . .
O2 Zn01 O3W 88.1(3) . .
O7 Zn01 O3 89.2(2) . 2_665
O7 Zn01 O1S 175.7(3) . .
O7 Zn01 O3W 92.6(2) . .
O1S Zn01 O3 93.4(2) . 2_665
O3W Zn01 O3 85.1(2) . 2_665
O3W Zn01 O1S 84.2(2) . .
O9 Zn02 O1W 172.6(3) . .
O9 Zn02 O2W 94.1(3) . .
O9 Zn02 O6 89.4(3) . 3_665
O1 Zn02 O9 100.4(2) . .
O1 Zn02 O1W 86.9(4) . .
O1 Zn02 O2W 91.4(3) . .
O1 Zn02 O3S 94.3(3) . .
O1 Zn02 O6 169.8(3) . 3_665
O2W Zn02 O1W 85.7(4) . .
O2W Zn02 O6 85.1(4) . 3_665
O3S Zn02 O9 92.6(2) . .
O3S Zn02 O1W 86.7(4) . .
O3S Zn02 O2W 170.2(3) . .
O3S Zn02 O6 87.9(3) . 3_665
O6 Zn02 O1W 83.2(4) 3_665 .
O4 Zn03 O9 113.8(3) 2_665 .
O4 Zn03 O2S 108.2(3) 2_665 .
O2S Zn03 O9 99.7(3) . .
O5 Zn03 O9 114.8(3) 3_665 .
O5 Zn03 O4 108.3(3) 3_665 2_665
O5 Zn03 O2S 111.7(3) 3_665 .
O4S S1 O1S 110.2(4) . .
O4S S1 O3S 110.1(4) . .
O4S S1 O2S 109.1(4) . .
O1S S1 O2S 109.6(4) . .
O3S S1 O1S 110.7(4) . .
O3S S1 O2S 107.0(4) . .
Zn01 O9 H9 109.3 . .
Zn02 O9 Zn01 115.9(2) . .
Zn02 O9 H9 109.3 . .
Zn03 O9 Zn01 107.0(2) . .
Zn03 O9 Zn02 105.9(2) . .
Zn03 O9 H9 109.3 . .
C8 O3 Zn01 144.7(5) . 3_565
Zn02 O1W H1WA 128.8 . .
Zn02 O1W H1WB 127.6 . .
H1WA O1W H1WB 103.6 . .
C7 O2 Zn01 137.9(5) . .
N1 O7 Zn01 117.6(4) . .
C7 O1 Zn02 131.0(5) . .
Zn02 O2W H2WA 112.4 . .
Zn02 O2W H2WB 112.0 . .
H2WA O2W H2WB 106.5 . .
S1 O1S Zn01 125.5(4) . .
C8 O4 Zn03 116.1(5) . 3_565
S1 O3S Zn02 126.9(4) . .
C9 O6 Zn02 147.4(6) . 2_655
S1 O2S Zn03 121.8(4) . .
O8 N2 C17 119.6(7) . .
O8 N2 C18 120.8(7) . .
C18 N2 C17 119.6(8) . .
C10 N1 O7 119.6(7) . .
C14 N1 O7 118.4(7) . .
C14 N1 C10 122.0(8) . .
C10 C11 H11 119.1 . .
C10 C11 C12 121.8(9) . .
C12 C11 H11 119.1 . .
C2 C1 C6 118.8(6) . .
C2 C1 C7 120.4(6) . .
C6 C1 C7 120.7(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C17 C16 C15 119.9(8) . .
C2 C3 C4 119.5(6) . .
C2 C3 C8 118.4(6) . .
C4 C3 C8 122.0(6) . .
C1 C2 C3 120.5(6) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C16 C15 C12 121.2(8) . .
C16 C15 C19 117.7(8) . .
C19 C15 C12 121.1(7) . .
N1 C10 C11 119.8(9) . .
N1 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C1 C6 H6 120.3 . .
C5 C6 C1 119.5(7) . .
C5 C6 H6 120.3 . .
C9 O5 Zn03 113.0(6) . 2_655
C11 C12 C15 122.3(8) . .
C11 C12 C13 115.6(8) . .
C13 C12 C15 122.0(8) . .
O2 C7 O1 126.8(7) . .
O2 C7 C1 115.5(7) . .
O1 C7 C1 117.7(7) . .
C12 C13 H13 118.6 . .
C14 C13 C12 122.8(9) . .
C14 C13 H13 118.6 . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.1(7) . .
C5 C4 H4 120.5 . .
O3 C8 O4 124.7(7) . .
O3 C8 C3 118.7(7) . .
O4 C8 C3 116.6(7) . .
C15 C19 H19 120.3 . .
C18 C19 C15 119.3(8) . .
C18 C19 H19 120.3 . .
N2 C17 C16 121.5(8) . .
N2 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C6 C5 C4 122.6(7) . .
C6 C5 C9 116.8(7) . .
C4 C5 C9 120.5(7) . .
N1 C14 C13 118.0(9) . .
N1 C14 H14 121.0 . .
C13 C14 H14 121.0 . .
O6 C9 O5 123.1(8) . .
O6 C9 C5 118.3(7) . .
O5 C9 C5 118.5(7) . .
N2 C18 C19 121.8(9) . .
N2 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
Zn01 O3W H3WA 112.3 . .
Zn01 O3W H3WB 112.5 . .
H3WA O3W H3WB 106.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O9 2.077(5) .
Zn01 O3 2.152(5) 2_665
Zn01 O2 2.027(6) .
Zn01 O7 2.089(5) .
Zn01 O1S 2.142(6) .
Zn01 O3W 2.097(6) .
Zn02 O9 2.056(5) .
Zn02 O1W 2.164(8) .
Zn02 O1 2.015(6) .
Zn02 O2W 2.079(7) .
Zn02 O3S 2.053(7) .
Zn02 O6 2.142(7) 3_665
Zn03 O9 1.972(5) .
Zn03 O4 1.920(6) 2_665
Zn03 O2S 1.965(7) .
Zn03 O5 1.909(7) 3_665
S1 O4S 1.466(7) .
S1 O1S 1.471(7) .
S1 O3S 1.471(7) .
S1 O2S 1.483(7) .
O9 H9 0.9800 .
O3 Zn01 2.152(5) 3_565
O3 C8 1.254(9) .
O1W H1WA 1.1055 .
O1W H1WB 1.0967 .
O2 C7 1.240(10) .
O7 N1 1.350(9) .
O1 C7 1.243(10) .
O8 N2 1.311(10) .
O2W H2WA 0.8955 .
O2W H2WB 0.8950 .
O4 Zn03 1.920(6) 3_565
O4 C8 1.290(10) .
O6 Zn02 2.142(7) 2_655
O6 C9 1.224(11) .
N2 C17 1.338(12) .
N2 C18 1.319(12) .
N1 C10 1.332(12) .
N1 C14 1.331(12) .
C11 H11 0.9300 .
C11 C10 1.364(13) .
C11 C12 1.366(12) .
C1 C2 1.388(10) .
C1 C6 1.404(10) .
C1 C7 1.501(9) .
C16 H16 0.9300 .
C16 C15 1.376(11) .
C16 C17 1.370(12) .
C3 C2 1.389(9) .
C3 C4 1.393(10) .
C3 C8 1.491(10) .
C2 H2 0.9300 .
C15 C12 1.481(11) .
C15 C19 1.392(13) .
C10 H10 0.9300 .
C6 H6 0.9300 .
C6 C5 1.354(10) .
O5 Zn03 1.909(6) 2_655
O5 C9 1.267(11) .
C12 C13 1.379(12) .
C13 H13 0.9300 .
C13 C14 1.373(13) .
C4 H4 0.9300 .
C4 C5 1.363(10) .
C19 H19 0.9300 .
C19 C18 1.376(12) .
C17 H17 0.9300 .
C5 C9 1.519(11) .
C14 H14 0.9300 .
C18 H18 0.9300 .
O3W H3WA 0.9019 .
O3W H3WB 0.9033 .
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 -14.7(14) 3_565
Zn01 O3 C8 C3 166.7(6) 3_565
Zn01 O2 C7 O1 -16.9(14) .
Zn01 O2 C7 C1 164.6(6) .
Zn01 O7 N1 C10 -82.9(8) .
Zn01 O7 N1 C14 96.7(7) .
Zn02 O1 C7 O2 14.1(13) .
Zn02 O1 C7 C1 -167.5(6) .
Zn02 O6 C9 O5 33.5(19) 2_655
Zn02 O6 C9 C5 -147.8(10) 2_655
Zn03 O4 C8 O3 -8.4(11) 3_565
Zn03 O4 C8 C3 170.2(5) 3_565
Zn03 O5 C9 O6 0.7(12) 2_655
Zn03 O5 C9 C5 -178.0(6) 2_655
O4S S1 O1S Zn01 174.9(5) .
O4S S1 O3S Zn02 179.2(5) .
O4S S1 O2S Zn03 177.1(5) .
O7 N1 C10 C11 178.4(7) .
O7 N1 C14 C13 -177.5(7) .
O8 N2 C17 C16 176.3(8) .
O8 N2 C18 C19 -174.5(8) .
O1S S1 O3S Zn02 57.0(6) .
O1S S1 O2S Zn03 -62.1(6) .
O3S S1 O1S Zn01 -63.0(6) .
O3S S1 O2S Zn03 58.0(6) .
O2S S1 O1S Zn01 54.8(6) .
O2S S1 O3S Zn02 -62.4(6) .
C11 C12 C13 C14 -1.7(13) .
C1 C6 C5 C4 -0.4(12) .
C1 C6 C5 C9 -178.2(7) .
C16 C15 C12 C11 -18.1(11) .
C16 C15 C12 C13 163.5(8) .
C16 C15 C19 C18 -3.5(12) .
C3 C4 C5 C6 -0.7(12) .
C3 C4 C5 C9 177.1(7) .
C2 C1 C6 C5 1.8(11) .
C2 C1 C7 O2 -4.3(10) .
C2 C1 C7 O1 177.2(7) .
C2 C3 C4 C5 0.3(11) .
C2 C3 C8 O3 -4.2(10) .
C2 C3 C8 O4 177.1(7) .
C15 C16 C17 N2 -2.9(12) .
C15 C12 C13 C14 176.8(8) .
C15 C19 C18 N2 -0.7(13) .
C10 N1 C14 C13 2.1(13) .
C10 C11 C12 C15 -175.8(8) .
C10 C11 C12 C13 2.7(12) .
C6 C1 C2 C3 -2.3(10) .
C6 C1 C7 O2 179.0(7) .
C6 C1 C7 O1 0.4(11) .
C6 C5 C9 O6 8.2(12) .
C6 C5 C9 O5 -173.0(8) .
C12 C11 C10 N1 -1.4(14) .
C12 C15 C19 C18 177.8(7) .
C12 C13 C14 N1 -0.7(14) .
C7 C1 C2 C3 -179.1(6) .
C7 C1 C6 C5 178.6(7) .
C4 C3 C2 C1 1.2(10) .
C4 C3 C8 O3 173.3(7) .
C4 C3 C8 O4 -5.4(11) .
C4 C5 C9 O6 -169.7(8) .
C4 C5 C9 O5 9.1(12) .
C8 C3 C2 C1 178.7(6) .
C8 C3 C4 C5 -177.1(7) .
C19 C15 C12 C11 160.6(8) .
C19 C15 C12 C13 -17.8(11) .
C17 N2 C18 C19 3.2(12) .
C17 C16 C15 C12 -176.1(7) .
C17 C16 C15 C19 5.2(11) .
C14 N1 C10 C11 -1.1(13) .
C18 N2 C17 C16 -1.4(12) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.815(3)
2 0.185(3)
