#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:25:38 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173745 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221988.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_7221988
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 H42 N6 O48 S3 Zn9, 2.95(O)'
_chemical_formula_sum            'C57 H42 N6 O50.95 S3 Zn9'
_chemical_formula_weight         2310.67
_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             2015-08-13
_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                   18.815(5)
_cell_length_b                   18.815(5)
_cell_length_c                   21.425(6)
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.85
_cell_volume                     6568(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_min         1.570
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3455
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.351
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.337(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0610
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.960
_reflns_friedel_fraction_full    0.992
_reflns_friedel_fraction_max     0.958
_reflns_number_gt                9890
_reflns_number_total             12155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01297j2.cif
_cod_data_source_block           298k1day
_cod_depositor_comments
'Adding full bibliography for 7221983--7221988.cif.'
_cod_original_cell_volume        6568(4)
_cod_database_code               7221988
_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: 0.2623(12) 0.7377(12)
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) O6W(0.05) O5W(0.05)
4.a Rotating group:
 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 1.54335(6) 1.65025(6) 1.51717(5) 0.0222(2) Uani 1 1 d .
Zn02 Zn 1.65371(6) 1.54507(6) 1.52630(5) 0.0268(2) Uani 1 1 d .
Zn03 Zn 1.74029(6) 1.74110(6) 1.54179(5) 0.0280(2) Uani 1 1 d .
S1 S 1.62651(14) 1.63162(15) 1.64381(10) 0.0294(4) Uani 1 1 d .
O9 O 1.6500(3) 1.6479(4) 1.4981(3) 0.0221(11) Uani 1 1 d .
H9 H 1.6604 1.6551 1.4531 0.026 Uiso 1 1 calc R
O3 O 1.1719(4) 1.3898(4) 1.5266(3) 0.0260(13) Uani 1 1 d .
O4S O 1.6153(5) 1.6235(5) 1.7111(3) 0.0438(18) Uani 1 1 d .
O2 O 1.4670(4) 1.5277(4) 1.5074(4) 0.0335(15) Uani 1 1 d .
O7 O 1.5213(5) 1.6629(4) 1.4236(3) 0.0361(15) Uani 1 1 d .
O1 O 1.5340(4) 1.4577(4) 1.5150(4) 0.0398(18) Uani 1 1 d .
O8 O 1.6561(5) 2.2081(4) 1.2948(4) 0.0393(16) Uani 1 1 d .
O1S O 1.5549(4) 1.6302(5) 1.6152(3) 0.0351(15) Uani 1 1 d .
O4 O 1.0980(4) 1.2519(4) 1.5258(4) 0.0396(17) Uani 1 1 d .
O3S O 1.6355(5) 1.5637(5) 1.6197(3) 0.0410(17) Uani 1 1 d .
O6 O 1.3803(5) 1.1640(5) 1.5433(4) 0.046(2) Uani 1 1 d .
O2S O 1.7016(4) 1.7105(5) 1.6290(3) 0.0392(16) Uani 1 1 d .
N2 N 1.6389(5) 2.1353(5) 1.3163(3) 0.0285(15) Uani 1 1 d .
N1 N 1.5395(5) 1.7377(5) 1.4048(4) 0.0314(16) Uani 1 1 d .
C11 C 1.5000(6) 1.8387(6) 1.3952(5) 0.036(2) Uani 1 1 d .
H11 H 1.4606 1.8541 1.4007 0.043 Uiso 1 1 calc R
C1 C 1.3904(5) 1.3852(5) 1.5162(4) 0.0215(14) Uani 1 1 d .
C16 C 1.5373(6) 2.0004(6) 1.3457(4) 0.0321(19) Uani 1 1 d .
H16 H 1.4827 1.9619 1.3533 0.039 Uiso 1 1 calc R
C3 C 1.2419(5) 1.3152(5) 1.5220(4) 0.0210(15) Uani 1 1 d .
C2 C 1.3176(5) 1.3880(5) 1.5182(4) 0.0197(14) Uani 1 1 d .
H2 H 1.3194 1.4383 1.5169 0.024 Uiso 1 1 calc R
C15 C 1.5980(6) 1.9791(6) 1.3529(4) 0.0286(17) Uani 1 1 d .
C10 C 1.4841(6) 1.7628(6) 1.4127(5) 0.035(2) Uani 1 1 d .
H10 H 1.4336 1.7269 1.4306 0.042 Uiso 1 1 calc R
C6 C 1.3869(5) 1.3096(5) 1.5212(4) 0.0246(16) Uani 1 1 d .
H6 H 1.4352 1.3074 1.5217 0.029 Uiso 1 1 calc R
O5 O 1.2451(5) 1.0926(4) 1.5280(5) 0.048(2) Uani 1 1 d .
C12 C 1.5757(6) 1.8930(6) 1.3691(4) 0.0305(18) Uani 1 1 d .
C7 C 1.4712(5) 1.4641(5) 1.5131(4) 0.0225(15) Uani 1 1 d .
C13 C 1.6304(7) 1.8645(6) 1.3594(5) 0.036(2) Uani 1 1 d .
H13 H 1.6804 1.8984 1.3400 0.043 Uiso 1 1 calc R
C4 C 1.2402(5) 1.2403(5) 1.5250(4) 0.0265(17) Uani 1 1 d .
H4 H 1.1902 1.1914 1.5266 0.032 Uiso 1 1 calc R
C8 C 1.1658(5) 1.3200(5) 1.5250(4) 0.0224(16) Uani 1 1 d .
C19 C 1.6793(6) 2.0397(6) 1.3437(5) 0.035(2) Uani 1 1 d .
H19 H 1.7213 2.0279 1.3498 0.042 Uiso 1 1 calc R
C17 C 1.5585(6) 2.0784(6) 1.3275(5) 0.033(2) Uani 1 1 d .
H17 H 1.5181 2.0927 1.3227 0.040 Uiso 1 1 calc R
C5 C 1.3129(5) 1.2387(5) 1.5254(4) 0.0255(17) Uani 1 1 d .
C14 C 1.6118(7) 1.7871(6) 1.3780(5) 0.035(2) Uani 1 1 d .
H14 H 1.6493 1.7693 1.3719 0.042 Uiso 1 1 calc R
C9 C 1.3137(5) 1.1600(5) 1.5325(5) 0.0290(19) Uani 1 1 d .
C18 C 1.6971(6) 2.1161(6) 1.3256(5) 0.035(2) Uani 1 1 d .
H18 H 1.7517 2.1562 1.3196 0.042 Uiso 1 1 calc R
O3W O 1.4418(4) 1.6588(4) 1.5477(3) 0.0297(13) Uani 1 1 d .
H3WA H 1.4506 1.6996 1.5802 0.045 Uiso 1 1 d GR
H3WB H 1.4129 1.6712 1.5152 0.045 Uiso 1 1 d GR
O1W O 1.6748(6) 1.4490(6) 1.5591(5) 0.058(2) Uani 1 1 d .
O2W O 1.6855(6) 1.5221(6) 1.4393(4) 0.053(2) Uani 1 1 d .
O4W O 1.5635(14) 1.3296(14) 1.4478(10) 0.050 Uiso 0.40(2) 1 d .
O6W O 1.5184(17) 1.3366(19) 1.6355(12) 0.050 Uiso 0.314(19) 1 d .
O5W O 1.6171(19) 1.294(2) 1.3866(14) 0.050 Uiso 0.27(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_875
O9 Zn01 O7 93.6(3) . .
O9 Zn01 O1S 90.3(3) . .
O9 Zn01 O3W 172.7(3) . .
O3 Zn01 O1S 93.3(3) 2_875 .
O2 Zn01 O9 95.6(3) . .
O2 Zn01 O3 172.4(3) . 2_875
O2 Zn01 O7 87.8(3) . .
O2 Zn01 O1S 88.7(3) . .
O2 Zn01 O3W 88.0(3) . .
O7 Zn01 O3 89.7(3) . 2_875
O7 Zn01 O1S 175.0(3) . .
O7 Zn01 O3W 92.9(3) . .
O3W Zn01 O3 85.0(3) . 2_875
O3W Zn01 O1S 83.4(3) . .
O9 Zn02 O3S 92.1(3) . .
O9 Zn02 O6 89.9(3) . 3_785
O9 Zn02 O1W 172.2(3) . .
O9 Zn02 O2W 94.7(3) . .
O1 Zn02 O9 100.4(3) . .
O1 Zn02 O3S 92.4(3) . .
O1 Zn02 O6 169.7(3) . 3_785
O1 Zn02 O1W 87.4(4) . .
O1 Zn02 O2W 92.5(4) . .
O3S Zn02 O6 87.5(4) . 3_785
O3S Zn02 O1W 86.7(4) . .
O1W Zn02 O6 82.3(4) . 3_785
O2W Zn02 O3S 170.8(3) . .
O2W Zn02 O6 86.3(4) . 3_785
O2W Zn02 O1W 85.7(4) . .
O9 Zn03 O2S 99.3(3) . .
O4 Zn03 O9 114.6(3) 2_875 .
O4 Zn03 O2S 107.0(4) 2_875 .
O5 Zn03 O9 115.3(3) 3_785 .
O5 Zn03 O4 107.2(3) 3_785 2_875
O5 Zn03 O2S 113.1(4) 3_785 .
O4S S1 O1S 109.2(4) . .
O4S S1 O3S 109.4(5) . .
O4S S1 O2S 109.4(5) . .
O1S S1 O2S 109.6(4) . .
O3S S1 O1S 110.0(5) . .
O3S S1 O2S 109.2(5) . .
Zn01 O9 H9 108.7 . .
Zn02 O9 Zn01 116.8(3) . .
Zn02 O9 H9 108.7 . .
Zn03 O9 Zn01 107.6(3) . .
Zn03 O9 Zn02 106.2(3) . .
Zn03 O9 H9 108.7 . .
C8 O3 Zn01 145.3(6) . 3_685
C7 O2 Zn01 137.3(6) . .
N1 O7 Zn01 116.7(6) . .
C7 O1 Zn02 130.3(6) . .
S1 O1S Zn01 125.0(4) . .
C8 O4 Zn03 115.7(6) . 3_685
S1 O3S Zn02 125.8(4) . .
C9 O6 Zn02 145.3(7) . 2_865
S1 O2S Zn03 121.3(4) . .
O8 N2 C17 118.3(8) . .
O8 N2 C18 121.7(8) . .
C18 N2 C17 120.0(8) . .
O7 N1 C10 119.7(9) . .
C14 N1 O7 119.9(8) . .
C14 N1 C10 120.4(8) . .
C10 C11 H11 120.3 . .
C10 C11 C12 119.4(10) . .
C12 C11 H11 120.3 . .
C2 C1 C7 119.3(7) . .
C6 C1 C2 119.2(7) . .
C6 C1 C7 121.3(7) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C17 C16 C15 119.9(9) . .
C2 C3 C8 119.0(7) . .
C4 C3 C2 119.3(7) . .
C4 C3 C8 121.7(7) . .
C1 C2 C3 120.1(7) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C16 C15 C12 120.7(9) . .
C19 C15 C16 118.1(9) . .
C19 C15 C12 121.2(9) . .
N1 C10 C11 122.0(10) . .
N1 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C1 C6 H6 119.8 . .
C5 C6 C1 120.4(8) . .
C5 C6 H6 119.8 . .
C9 O5 Zn03 111.4(7) . 2_865
C11 C12 C15 121.4(9) . .
C11 C12 C13 117.3(9) . .
C13 C12 C15 121.3(9) . .
O2 C7 O1 127.9(8) . .
O2 C7 C1 115.8(8) . .
O1 C7 C1 116.3(8) . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.2(10) . .
C14 C13 H13 119.4 . .
C3 C4 H4 120.1 . .
C5 C4 C3 119.9(7) . .
C5 C4 H4 120.1 . .
O3 C8 O4 124.6(8) . .
O3 C8 C3 118.6(7) . .
O4 C8 C3 116.8(7) . .
C15 C19 H19 120.1 . .
C18 C19 C15 119.7(9) . .
C18 C19 H19 120.1 . .
N2 C17 C16 120.2(9) . .
N2 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C6 C5 C4 121.0(8) . .
C6 C5 C9 117.7(8) . .
C4 C5 C9 121.4(8) . .
N1 C14 C13 119.5(10) . .
N1 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
O6 C9 O5 124.0(9) . .
O6 C9 C5 117.9(8) . .
O5 C9 C5 118.0(8) . .
N2 C18 C19 122.0(10) . .
N2 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
Zn01 O3W H3WA 118.3 . .
Zn01 O3W H3WB 115.6 . .
H3WA O3W H3WB 102.2 . .
O5W O5W O5W 60.00(4) 2_865 3_785
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(5) .
Zn01 O3 2.159(6) 2_875
Zn01 O2 2.028(6) .
Zn01 O7 2.085(7) .
Zn01 O1S 2.164(7) .
Zn01 O3W 2.100(6) .
Zn02 O9 2.061(6) .
Zn02 O1 2.032(7) .
Zn02 O3S 2.089(7) .
Zn02 O6 2.158(8) 3_785
Zn02 O1W 2.154(8) .
Zn02 O2W 2.069(8) .
Zn03 O9 1.964(6) .
Zn03 O4 1.937(7) 2_875
Zn03 O2S 1.983(7) .
Zn03 O5 1.922(7) 3_785
S1 O4S 1.454(8) .
S1 O1S 1.468(7) .
S1 O3S 1.464(7) .
S1 O2S 1.484(8) .
O9 H9 0.9800 .
O3 Zn01 2.159(6) 3_685
O3 C8 1.260(10) .
O2 C7 1.244(11) .
O7 N1 1.334(10) .
O1 C7 1.246(11) .
O8 N2 1.322(10) .
O4 Zn03 1.937(7) 3_685
O4 C8 1.279(10) .
O6 Zn02 2.158(7) 2_865
O6 C9 1.239(12) .
N2 C17 1.368(13) .
N2 C18 1.329(13) .
N1 C10 1.351(13) .
N1 C14 1.334(14) .
C11 H11 0.9300 .
C11 C10 1.356(14) .
C11 C12 1.389(14) .
C1 C2 1.398(11) .
C1 C6 1.394(11) .
C1 C7 1.504(11) .
C16 H16 0.9300 .
C16 C15 1.394(13) .
C16 C17 1.372(14) .
C3 C2 1.400(11) .
C3 C4 1.395(11) .
C3 C8 1.479(11) .
C2 H2 0.9300 .
C15 C12 1.496(13) .
C15 C19 1.391(14) .
C10 H10 0.9300 .
C6 H6 0.9300 .
C6 C5 1.366(12) .
O5 Zn03 1.922(7) 2_865
O5 C9 1.283(12) .
C12 C13 1.395(14) .
C13 H13 0.9300 .
C13 C14 1.376(14) .
C4 H4 0.9300 .
C4 C5 1.383(12) .
C19 H19 0.9300 .
C19 C18 1.360(14) .
C17 H17 0.9300 .
C5 C9 1.496(12) .
C14 H14 0.9300 .
C18 H18 0.9300 .
O3W H3WA 0.9874 .
O3W H3WB 0.9804 .
O5W O5W 1.48(5) 2_865
O5W O5W 1.48(5) 3_785
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 -13.7(17) 3_685
Zn01 O3 C8 C3 166.2(7) 3_685
Zn01 O2 C7 O1 -17.0(16) .
Zn01 O2 C7 C1 164.8(7) .
Zn01 O7 N1 C10 -84.8(10) .
Zn01 O7 N1 C14 95.7(9) .
Zn02 O1 C7 O2 13.0(16) .
Zn02 O1 C7 C1 -168.9(6) .
Zn02 O6 C9 O5 37(2) 2_865
Zn02 O6 C9 C5 -143.9(10) 2_865
Zn03 O4 C8 O3 -8.6(13) 3_685
Zn03 O4 C8 C3 171.5(6) 3_685
Zn03 O5 C9 O6 1.1(14) 2_865
Zn03 O5 C9 C5 -177.7(7) 2_865
O4S S1 O1S Zn01 174.5(5) .
O4S S1 O3S Zn02 -179.7(5) .
O4S S1 O2S Zn03 177.1(5) .
O7 N1 C10 C11 179.0(9) .
O7 N1 C14 C13 -179.3(9) .
O8 N2 C17 C16 175.6(9) .
O8 N2 C18 C19 -175.5(9) .
O1S S1 O3S Zn02 60.4(7) .
O1S S1 O2S Zn03 -63.3(6) .
O3S S1 O1S Zn01 -65.4(6) .
O3S S1 O2S Zn03 57.3(6) .
O2S S1 O1S Zn01 54.7(6) .
O2S S1 O3S Zn02 -60.0(7) .
C11 C12 C13 C14 -3.4(15) .
C1 C6 C5 C4 -0.1(15) .
C1 C6 C5 C9 -178.3(8) .
C16 C15 C12 C11 -19.3(13) .
C16 C15 C12 C13 161.6(9) .
C16 C15 C19 C18 -2.7(14) .
C3 C4 C5 C6 -1.9(15) .
C3 C4 C5 C9 176.2(9) .
C2 C1 C6 C5 2.6(14) .
C2 C1 C7 O2 -5.6(12) .
C2 C1 C7 O1 176.1(8) .
C2 C3 C4 C5 1.4(13) .
C2 C3 C8 O3 -2.9(12) .
C2 C3 C8 O4 177.1(9) .
C15 C16 C17 N2 0.0(15) .
C15 C12 C13 C14 175.8(9) .
C15 C19 C18 N2 -0.1(16) .
C10 N1 C14 C13 1.2(15) .
C10 C11 C12 C15 -176.1(9) .
C10 C11 C12 C13 3.1(14) .
C6 C1 C2 C3 -3.2(12) .
C6 C1 C7 O2 178.6(8) .
C6 C1 C7 O1 0.3(13) .
C6 C5 C9 O6 10.4(15) .
C6 C5 C9 O5 -170.7(10) .
C12 C11 C10 N1 -0.7(16) .
C12 C15 C19 C18 176.4(9) .
C12 C13 C14 N1 1.2(16) .
C7 C1 C2 C3 -179.1(8) .
C7 C1 C6 C5 178.5(8) .
C4 C3 C2 C1 1.2(12) .
C4 C3 C8 O3 175.0(8) .
C4 C3 C8 O4 -5.1(13) .
C4 C5 C9 O6 -167.8(9) .
C4 C5 C9 O5 11.1(15) .
C8 C3 C2 C1 179.0(7) .
C8 C3 C4 C5 -176.4(8) .
C19 C15 C12 C11 161.7(9) .
C19 C15 C12 C13 -17.5(13) .
C17 N2 C18 C19 2.9(15) .
C17 C16 C15 C12 -176.4(9) .
C17 C16 C15 C19 2.7(14) .
C14 N1 C10 C11 -1.5(16) .
C18 N2 C17 C16 -2.8(14) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2623(12)
2 0.7377(12)
