#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:25:38 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173745 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/19/7221983.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_7221983
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, 3(H2 O), 4(O)'
_chemical_formula_sum            'C57 H60 N6 O55 S3 Zn9'
_chemical_formula_weight         2393.62
_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                   18.816(4)
_cell_length_b                   18.816(4)
_cell_length_c                   21.441(5)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    104
_cell_measurement_theta_max      23.957
_cell_measurement_theta_min      2.327
_cell_volume                     6574(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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      104
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19838
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.668
_diffrn_reflns_theta_min         2.165
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 3400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0383
_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)+(0.0546P)²+29.2088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.906
_reflns_friedel_fraction_full    0.990
_reflns_friedel_fraction_max     0.847
_reflns_number_gt                7628
_reflns_number_total             7900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01297j2.cif
_cod_data_source_block           104k
_cod_depositor_comments
'Adding full bibliography for 7221983--7221988.cif.'
_cod_database_code               7221983
_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: 0.820(2) 0.180(2)
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. Restrained distances
 O9-H9
 0.86 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O6WB)=1-FVAR(1)
 Sof(O6WA)=FVAR(1)
7.a Free rotating group:
 O4W(H4WA,H4WB)
7.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
7.c Ternary CH refined with riding coordinates:
 O9(H9)
7.d 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_original_sample_id '104K '
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.54412(4) 0.65014(4) 0.51628(3) 0.00969(13) Uani 1 1 d . . . . .
Zn02 Zn 0.65578(4) 0.54462(4) 0.52862(3) 0.01286(14) Uani 1 1 d . . . . .
Zn03 Zn 0.74177(4) 0.74086(4) 0.54224(4) 0.01785(15) Uani 1 1 d . . . . .
S1 S 0.62409(9) 0.63127(9) 0.64373(6) 0.0148(3) Uani 1 1 d . . . . .
O9 O 0.6504(2) 0.6469(2) 0.49869(19) 0.0117(7) Uani 1 1 d D . . . .
H9 H 0.6614 0.6537 0.4528 0.014 Uiso 1 1 calc DR . . . .
O3 O 0.1724(3) 0.3919(3) 0.52521(19) 0.0125(8) Uani 1 1 d . . . . .
O4S O 0.6129(3) 0.6235(3) 0.7115(2) 0.0210(9) Uani 1 1 d . . . . .
O1W O 0.6802(3) 0.4548(3) 0.5625(2) 0.0227(10) Uani 1 1 d . . . . .
H1WA H 0.7166 0.4716 0.5982 0.034 Uiso 1 1 d GR . . . .
H1WB H 0.7058 0.4357 0.5328 0.034 Uiso 1 1 d GR . . . .
O2 O 0.4680(3) 0.5268(3) 0.5070(2) 0.0161(8) Uani 1 1 d . . . . .
O7 O 0.5228(3) 0.6627(3) 0.42202(19) 0.0149(8) Uani 1 1 d . . . . .
O1 O 0.5355(3) 0.4569(3) 0.5126(2) 0.0170(8) Uani 1 1 d . . . . .
O8 O 0.6558(3) 1.2077(3) 0.2891(2) 0.0176(8) Uani 1 1 d . . . . .
O2W O 0.6884(3) 0.5219(3) 0.4400(2) 0.0207(9) Uani 1 1 d . . . . .
H2WA H 0.7415 0.5197 0.4372 0.031 Uiso 1 1 d GR . . . .
H2WB H 0.6976 0.5632 0.4054 0.031 Uiso 1 1 d GR . . . .
O1S O 0.5524(3) 0.6294(3) 0.6143(2) 0.0162(8) Uani 1 1 d . . . . .
O4 O 0.0976(3) 0.2541(3) 0.5228(3) 0.0213(9) Uani 1 1 d . . . . .
O3S O 0.6333(3) 0.5621(3) 0.6202(2) 0.0189(9) Uani 1 1 d . . . . .
O6 O 0.3726(3) 0.1586(3) 0.5462(2) 0.0233(10) Uani 1 1 d . . . . .
O2S O 0.6993(3) 0.7103(3) 0.6289(2) 0.0194(9) Uani 1 1 d . . . . .
N2 N 0.6381(3) 1.1356(3) 0.3127(2) 0.0138(9) Uani 1 1 d . . . . .
N1 N 0.5399(3) 0.7373(3) 0.4033(2) 0.0129(9) Uani 1 1 d . . . . .
C11 C 0.5002(4) 0.8387(4) 0.3948(3) 0.0141(10) Uani 1 1 d . . . . .
H11 H 0.4601 0.8546 0.4009 0.017 Uiso 1 1 calc R . . . .
C1 C 0.3900(3) 0.3841(3) 0.5153(3) 0.0115(10) Uani 1 1 d . . . . .
C16 C 0.5373(4) 1.0010(4) 0.3450(3) 0.0140(10) Uani 1 1 d . . . . .
H16 H 0.4815 0.9621 0.3535 0.017 Uiso 1 1 calc R . . . .
C3 C 0.2423(3) 0.3163(3) 0.5193(3) 0.0122(10) Uani 1 1 d . . . . .
C2 C 0.3179(3) 0.3879(3) 0.5164(3) 0.0110(10) Uani 1 1 d . . . . .
H2 H 0.3204 0.4396 0.5152 0.013 Uiso 1 1 calc R . . . .
C15 C 0.5982(4) 0.9790(3) 0.3518(2) 0.0119(10) Uani 1 1 d . . . . .
C10 C 0.4836(4) 0.7614(4) 0.4128(3) 0.0150(11) Uani 1 1 d . . . . .
H10 H 0.4326 0.7249 0.4320 0.018 Uiso 1 1 calc R . . . .
C6 C 0.3858(4) 0.3085(4) 0.5206(3) 0.0146(11) Uani 1 1 d . . . . .
H6 H 0.4348 0.3057 0.5225 0.018 Uiso 1 1 calc R . . . .
O5 O 0.2410(4) 0.0910(3) 0.5215(5) 0.062(3) Uani 1 1 d . U . . .
C12 C 0.5760(4) 0.8941(4) 0.3675(2) 0.0122(10) Uani 1 1 d . . . . .
C7 C 0.4715(4) 0.4626(3) 0.5113(2) 0.0109(10) Uani 1 1 d . . . . .
C13 C 0.6318(4) 0.8657(4) 0.3577(3) 0.0145(11) Uani 1 1 d . . . . .
H13 H 0.6834 0.9008 0.3388 0.017 Uiso 1 1 calc R . . . .
C4 C 0.2382(4) 0.2405(4) 0.5212(3) 0.0162(11) Uani 1 1 d . . . . .
H4 H 0.1864 0.1914 0.5213 0.019 Uiso 1 1 calc R . . . .
C8 C 0.1651(3) 0.3220(4) 0.5221(3) 0.0124(10) Uani 1 1 d . . . . .
C19 C 0.6792(4) 1.0402(4) 0.3414(3) 0.0159(11) Uani 1 1 d . . . . .
H19 H 0.7222 1.0284 0.3480 0.019 Uiso 1 1 calc R . . . .
C17 C 0.5588(4) 1.0796(4) 0.3258(3) 0.0156(11) Uani 1 1 d . . . . .
H17 H 0.5177 1.0945 0.3218 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3097(4) 0.2366(4) 0.5232(3) 0.0162(12) Uani 1 1 d . . . . .
C14 C 0.6125(4) 0.7877(4) 0.3753(3) 0.0140(10) Uani 1 1 d . . . . .
H14 H 0.6503 0.7691 0.3677 0.017 Uiso 1 1 calc R . . . .
C9 C 0.3093(4) 0.1575(4) 0.5302(3) 0.0181(12) Uani 1 1 d . . . . .
C18 C 0.6982(4) 1.1172(4) 0.3218(3) 0.0167(11) Uani 1 1 d . . . . .
H18 H 0.7538 1.1577 0.3146 0.020 Uiso 1 1 calc R . . . .
O3W O 0.4411(2) 0.6570(3) 0.54401(19) 0.0128(8) Uani 1 1 d . . . . .
H3WA H 0.4110 0.6620 0.5102 0.019 Uiso 1 1 d GR . . . .
H3WB H 0.4534 0.7025 0.5705 0.019 Uiso 1 1 d GR . . . .
O4W O 0.5577(4) 0.3321(4) 0.4576(4) 0.0452(17) Uani 1 1 d . . . . .
H4WA H 0.5851 0.3517 0.4232 0.068 Uiso 1 1 d G . . . .
H4WB H 0.5301 0.3567 0.4660 0.068 Uiso 1 1 d G . . . .
O5W O 0.6667 0.3333 0.3695(5) 0.056(3) Uani 1 3 d S T P . .
O6WA O 0.7688(8) 0.4957(7) 0.6696(5) 0.046(4) Uani 0.61(2) 1 d . . . A 1
O6WB O 0.8270(13) 0.4918(11) 0.6352(9) 0.058(8) Uani 0.39(2) 1 d . . . 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 0.0033 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 92.98(16) . 2_665
O9 Zn01 O7 94.02(17) . .
O9 Zn01 O1S 90.79(16) . .
O9 Zn01 O3W 173.79(17) . .
O3 Zn01 O1S 94.03(17) 2_665 .
O2 Zn01 O9 95.08(17) . .
O2 Zn01 O3 171.70(17) . 2_665
O2 Zn01 O7 88.26(18) . .
O2 Zn01 O1S 87.83(18) . .
O2 Zn01 O3W 87.28(17) . .
O7 Zn01 O3 89.22(16) . 2_665
O7 Zn01 O1S 174.06(17) . .
O3W Zn01 O3 84.90(16) . 2_665
O3W Zn01 O7 91.80(17) . .
O3W Zn01 O1S 83.55(16) . .
O9 Zn02 O1W 171.04(18) . .
O9 Zn02 O2W 93.62(17) . .
O9 Zn02 O6 87.12(17) . 3_665
O1W Zn02 O2W 86.89(19) . .
O1W Zn02 O6 83.96(19) . 3_665
O1 Zn02 O9 98.51(17) . .
O1 Zn02 O1W 90.43(19) . .
O1 Zn02 O2W 90.09(19) . .
O1 Zn02 O3S 93.17(19) . .
O1 Zn02 O6 174.15(18) . 3_665
O2W Zn02 O6 88.0(2) . 3_665
O3S Zn02 O9 92.13(17) . .
O3S Zn02 O1W 86.77(19) . .
O3S Zn02 O2W 172.90(18) . .
O3S Zn02 O6 88.18(19) . 3_665
O9 Zn03 O2S 97.95(18) . .
O4 Zn03 O9 111.9(2) 2_665 .
O4 Zn03 O2S 107.4(2) 2_665 .
O4 Zn03 O5 105.1(2) 2_665 3_665
O5 Zn03 O9 114.6(3) 3_665 .
O5 Zn03 O2S 120.0(3) 3_665 .
O4S S1 O1S 109.8(3) . .
O4S S1 O3S 108.9(3) . .
O4S S1 O2S 109.3(3) . .
O1S S1 O3S 109.9(3) . .
O1S S1 O2S 109.5(3) . .
O3S S1 O2S 109.5(3) . .
Zn01 O9 Zn02 117.83(19) . .
Zn01 O9 H9 108.6 . .
Zn02 O9 H9 108.6 . .
Zn03 O9 Zn01 108.03(19) . .
Zn03 O9 Zn02 104.98(18) . .
Zn03 O9 H9 108.6 . .
C8 O3 Zn01 143.0(4) . 3_565
Zn02 O1W H1WA 114.6 . .
Zn02 O1W H1WB 114.9 . .
H1WA O1W H1WB 103.8 . .
C7 O2 Zn01 138.5(4) . .
N1 O7 Zn01 116.7(3) . .
C7 O1 Zn02 130.5(4) . .
Zn02 O2W H2WA 116.8 . .
Zn02 O2W H2WB 117.2 . .
H2WA O2W H2WB 100.9 . .
S1 O1S Zn01 124.1(3) . .
C8 O4 Zn03 117.1(4) . 3_565
S1 O3S Zn02 125.8(3) . .
C9 O6 Zn02 146.0(5) . 2_655
S1 O2S Zn03 122.2(3) . .
O8 N2 C17 119.3(5) . .
O8 N2 C18 120.2(5) . .
C18 N2 C17 120.5(5) . .
O7 N1 C10 119.1(5) . .
O7 N1 C14 119.9(5) . .
C14 N1 C10 121.0(5) . .
C10 C11 H11 119.7 . .
C10 C11 C12 120.6(6) . .
C12 C11 H11 119.7 . .
C2 C1 C7 119.4(5) . .
C6 C1 C2 119.5(5) . .
C6 C1 C7 121.0(5) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C17 C16 C15 119.9(5) . .
C2 C3 C4 120.1(5) . .
C2 C3 C8 119.2(5) . .
C4 C3 C8 120.7(5) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C16 C15 C12 120.8(5) . .
C19 C15 C16 117.0(5) . .
C19 C15 C12 122.2(5) . .
N1 C10 C11 120.3(5) . .
N1 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C1 C6 H6 120.0 . .
C1 C6 C5 120.1(5) . .
C5 C6 H6 120.0 . .
C9 O5 Zn03 107.0(5) . 2_655
C11 C12 C15 122.1(5) . .
C11 C12 C13 116.9(5) . .
C13 C12 C15 121.0(5) . .
O2 C7 O1 126.9(5) . .
O2 C7 C1 115.6(5) . .
O1 C7 C1 117.6(5) . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.9(5) . .
C14 C13 H13 119.6 . .
C3 C4 H4 120.0 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.0 . .
O3 C8 O4 125.6(5) . .
O3 C8 C3 118.2(5) . .
O4 C8 C3 116.2(5) . .
C15 C19 H19 119.3 . .
C18 C19 C15 121.5(6) . .
C18 C19 H19 119.3 . .
N2 C17 C16 120.7(6) . .
N2 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C6 C5 C9 117.5(5) . .
C4 C5 C6 120.1(5) . .
C4 C5 C9 122.4(6) . .
N1 C14 C13 120.3(5) . .
N1 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O6 C9 O5 123.1(6) . .
O6 C9 C5 119.3(6) . .
O5 C9 C5 117.5(6) . .
N2 C18 C19 120.3(6) . .
N2 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
Zn01 O3W H3WA 113.8 . .
Zn01 O3W H3WB 114.1 . .
H3WA O3W H3WB 104.7 . .
H4WA O4W H4WB 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O9 2.065(4) .
Zn01 O3 2.134(4) 2_665
Zn01 O2 2.037(4) .
Zn01 O7 2.097(4) .
Zn01 O1S 2.158(4) .
Zn01 O3W 2.093(4) .
Zn02 O9 2.079(4) .
Zn02 O1W 2.091(5) .
Zn02 O1 2.056(5) .
Zn02 O2W 2.104(5) .
Zn02 O3S 2.069(4) .
Zn02 O6 2.179(5) 3_665
Zn03 O9 1.978(4) .
Zn03 O4 1.939(5) 2_665
Zn03 O2S 1.990(5) .
Zn03 O5 1.940(6) 3_665
S1 O4S 1.465(4) .
S1 O1S 1.473(4) .
S1 O3S 1.484(5) .
S1 O2S 1.487(5) .
O9 H9 1.0000 .
O3 Zn01 2.134(4) 3_565
O3 C8 1.253(7) .
O1W H1WA 0.9690 .
O1W H1WB 0.9689 .
O2 C7 1.246(7) .
O7 N1 1.335(6) .
O1 C7 1.261(7) .
O8 N2 1.325(6) .
O2W H2WA 1.0237 .
O2W H2WB 1.0234 .
O4 Zn03 1.939(5) 3_565
O4 C8 1.275(7) .
O6 Zn02 2.179(5) 2_655
O6 C9 1.231(8) .
N2 C17 1.357(8) .
N2 C18 1.352(8) .
N1 C10 1.360(8) .
N1 C14 1.352(8) .
C11 H11 0.9500 .
C11 C10 1.381(8) .
C11 C12 1.406(8) .
C1 C2 1.394(8) .
C1 C6 1.391(8) .
C1 C7 1.509(7) .
C16 H16 0.9500 .
C16 C15 1.409(8) .
C16 C17 1.386(8) .
C3 C2 1.387(8) .
C3 C4 1.390(8) .
C3 C8 1.510(8) .
C2 H2 0.9500 .
C15 C12 1.474(8) .
C15 C19 1.394(8) .
C10 H10 0.9500 .
C6 H6 0.9500 .
C6 C5 1.395(9) .
O5 Zn03 1.940(6) 2_655
O5 C9 1.282(8) .
C12 C13 1.411(8) .
C13 H13 0.9500 .
C13 C14 1.376(8) .
C4 H4 0.9500 .
C4 C5 1.384(8) .
C19 H19 0.9500 .
C19 C18 1.373(8) .
C17 H17 0.9500 .
C5 C9 1.492(8) .
C14 H14 0.9500 .
C18 H18 0.9500 .
O3W H3WA 0.9532 .
O3W H3WB 0.9545 .
O4W H4WA 0.8696 .
O4W H4WB 0.8702 .
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 -15.9(11) 3_565
Zn01 O3 C8 C3 166.3(4) 3_565
Zn01 O2 C7 O1 -15.0(10) .
Zn01 O2 C7 C1 165.1(4) .
Zn01 O7 N1 C10 -82.5(6) .
Zn01 O7 N1 C14 97.4(5) .
Zn02 O1 C7 O2 16.0(9) .
Zn02 O1 C7 C1 -164.1(4) .
Zn02 O6 C9 O5 49.4(13) 2_655
Zn02 O6 C9 C5 -133.5(7) 2_655
Zn03 O4 C8 O3 -9.3(8) 3_565
Zn03 O4 C8 C3 168.6(4) 3_565
Zn03 O5 C9 O6 2.7(11) 2_655
Zn03 O5 C9 C5 -174.4(5) 2_655
O4S S1 O1S Zn01 174.0(3) .
O4S S1 O3S Zn02 -177.2(3) .
O4S S1 O2S Zn03 175.0(3) .
O7 N1 C10 C11 178.9(5) .
O7 N1 C14 C13 -177.8(5) .
O8 N2 C17 C16 173.9(5) .
O8 N2 C18 C19 -174.6(5) .
O1S S1 O3S Zn02 62.6(4) .
O1S S1 O2S Zn03 -64.8(4) .
O3S S1 O1S Zn01 -66.3(4) .
O3S S1 O2S Zn03 55.8(4) .
O2S S1 O1S Zn01 54.0(4) .
O2S S1 O3S Zn02 -57.7(4) .
C11 C12 C13 C14 -1.1(8) .
C1 C6 C5 C4 -0.9(10) .
C1 C6 C5 C9 -178.8(6) .
C16 C15 C12 C11 -20.1(8) .
C16 C15 C12 C13 162.2(5) .
C16 C15 C19 C18 -3.7(8) .
C3 C4 C5 C6 -2.6(10) .
C3 C4 C5 C9 175.3(6) .
C2 C1 C6 C5 3.9(9) .
C2 C1 C7 O2 -2.5(8) .
C2 C1 C7 O1 177.6(5) .
C2 C3 C4 C5 2.9(9) .
C2 C3 C8 O3 -3.9(8) .
C2 C3 C8 O4 178.1(6) .
C15 C16 C17 N2 0.8(9) .
C15 C12 C13 C14 176.8(5) .
C15 C19 C18 N2 0.6(9) .
C10 N1 C14 C13 2.2(9) .
C10 C11 C12 C15 -175.6(5) .
C10 C11 C12 C13 2.2(8) .
C6 C1 C2 C3 -3.6(8) .
C6 C1 C7 O2 -179.6(6) .
C6 C1 C7 O1 0.5(8) .
C6 C5 C9 O6 14.9(10) .
C6 C5 C9 O5 -167.9(8) .
C12 C11 C10 N1 -1.3(9) .
C12 C15 C19 C18 174.5(5) .
C12 C13 C14 N1 -1.1(9) .
C7 C1 C2 C3 179.2(5) .
C7 C1 C6 C5 -179.0(5) .
C4 C3 C2 C1 0.2(9) .
C4 C3 C8 O3 174.3(6) .
C4 C3 C8 O4 -3.7(8) .
C4 C5 C9 O6 -163.0(6) .
C4 C5 C9 O5 14.2(11) .
C8 C3 C2 C1 178.5(5) .
C8 C3 C4 C5 -175.3(6) .
C19 C15 C12 C11 161.8(6) .
C19 C15 C12 C13 -15.9(8) .
C17 N2 C18 C19 3.3(9) .
C17 C16 C15 C12 -175.3(5) .
C17 C16 C15 C19 2.9(8) .
C14 N1 C10 C11 -1.0(9) .
C18 N2 C17 C16 -4.0(8) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.820(2)
2 0.180(2)
