#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:13:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179035 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/33/4123348.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_4123348
loop_
_publ_author_name
'Park, Sarah S.'
'Hontz, Eric R.'
'Sun, Lei'
'Hendon, Christopher H.'
'Walsh, Aron'
'Van Voorhis, Troy'
'Dincă, Mircea'
_publ_section_title
;
 Cation-dependent intrinsic electrical conductivity in isostructural
 tetrathiafulvalene-based microporous metal-organic frameworks.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1774
_journal_page_last               1777
_journal_paper_doi               10.1021/ja512437u
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C34 H18 Cd2 O10 S4, 2(C3 H7 N O), C2 H5 O'
_chemical_formula_sum            'C42 H37 Cd2 N2 O13 S4'
_chemical_formula_weight         1130.77
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-09-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.600(3)
_cell_length_b                   19.600(3)
_cell_length_c                   20.760(3)
_cell_measurement_reflns_used    9671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.601
_cell_measurement_theta_min      2.859
_cell_volume                     6906.7(18)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98597
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.663
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       niddle
_exptl_crystal_F_000             3402
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.012
_refine_diff_density_max         1.948
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 5448 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.025(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         12956
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0424P)²+13.7684P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                11889
_reflns_number_total             12956
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja512437u_si_004.cif
_cod_data_source_block           fixedsarah
_cod_depositor_comments
'Adding full bibliography for 4123347--4123349.cif.'
_cod_original_cell_volume        6906(2)
_cod_database_code               4123348
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_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.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{N2S, N2SB}
3. Restrained distances
 O10-H10A = O10-H10B
 0.84 with sigma of 0.02
 N2S-C4S \\sim N2SB-C4SB
 with sigma of 0.02
 N2S-C6S \\sim N2SB-C6SB
 with sigma of 0.02
 N2S-C5S \\sim N2SB-C5SB
 with sigma of 0.02
 N2S-C5S \\sim N2S-C6S
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1SA)
Uanis(C2) = Uanis(C2SA)
Uanis(O1) = Uanis(O1SA)
Uanis(O2S) = Uanis(O2SB)
Uanis(C4S) = Uanis(C4SB)
Uanis(C6S) = Uanis(C6SB) = Uanis(C5S) = Uanis(C5SB)
Uanis(N2S) = Uanis(N2SB)
Uanis(C2S) = Uanis(C3S) = Uanis(C5S) = Uanis(C6S)
5. Same fragment restrains
{C1SA, C2SA, O1SA}
as
{C1, C2, O1}
6. Others
 Sof(O2SB)=Sof(N2SB)=Sof(C4SB)=Sof(H4SB)=Sof(C5SB)=Sof(H5SA)=Sof(H5SB)=
 Sof(H5SC)=Sof(C6SB)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=1-FVAR(1)
 Sof(N2S)=Sof(O2S)=Sof(C4S)=Sof(H4S)=Sof(C5S)=Sof(H5SD)=Sof(H5SE)=Sof(H5SF)=
 Sof(C6S)=Sof(H6SD)=Sof(H6SE)=Sof(H6SF)=FVAR(1)
 Sof(C1SA)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=Sof(C2SA)=Sof(H2SD)=Sof(O1SA)=
 Sof(H1SD)=1-FVAR(2)
 Sof(C1)=Sof(H1C)=Sof(H1D)=Sof(H1E)=Sof(C2)=Sof(H2)=Sof(O1)=Sof(H1)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C1S(H1S), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17), C18(H18),
 C1A(H1A), C1B(H1B), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
  C32(H32), C33(H33), C4S(H4S), C4SB(H4SB), C2(H2), C2SA(H2SD)
7.b Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC), C5S(H5SD,H5SE,H5SF), C6S(H6SD,H6SE,
 H6SF), C5SB(H5SA,H5SB,H5SC), C6SB(H6SA,H6SB,H6SC), C1(H1C,H1D,H1E), C1SA(H1SA,
 H1SB,H1SC)
7.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1SA(H1SD)
;
_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+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.69038(2) 0.25956(2) 0.08877(2) 0.01846(9) Uani 1 1 d . . . .
Cd2 Cd 0.72692(2) 0.34505(2) -0.06851(2) 0.01871(9) Uani 1 1 d . . . .
S1 S 0.99434(8) 1.05688(7) -0.07336(8) 0.0199(3) Uani 1 1 d . . . .
S2 S 1.16712(8) 1.14514(7) -0.07232(8) 0.0219(3) Uani 1 1 d . . . .
S3 S 0.99829(8) 0.89515(8) -0.09969(8) 0.0216(3) Uani 1 1 d . . . .
S4 S 1.17123(8) 0.98412(8) -0.09162(7) 0.0212(3) Uani 1 1 d . . . .
O2 O 0.7722(4) 1.2264(4) 0.0508(3) 0.0409(13) Uani 1 1 d . . . .
N1S N 0.5168(5) 0.4384(5) 0.0765(4) 0.058(2) Uani 1 1 d . . . .
O3 O 0.8145(3) 1.3092(3) -0.0332(2) 0.0311(10) Uani 1 1 d . . . .
O4 O 1.3876(3) 1.5641(3) -0.0670(3) 0.0398(12) Uani 1 1 d . . . .
O5 O 1.3031(3) 1.5764(3) -0.0040(2) 0.0303(10) Uani 1 1 d . . . .
O6 O 0.7670(2) 0.4839(3) -0.1438(2) 0.0255(9) Uani 1 1 d . . . .
C1S C 0.5524(6) 0.4102(7) 0.0417(6) 0.062(3) Uani 1 1 d . . . .
H1S H 0.5734 0.3818 0.0629 0.074 Uiso 1 1 calc R . . .
O7 O 0.8345(2) 0.4634(2) -0.0678(2) 0.0255(9) Uani 1 1 d . . . .
C2S C 0.5094(9) 0.4320(8) 0.1437(7) 0.094(3) Uani 1 1 d . . . .
H2SA H 0.4771 0.3764 0.1557 0.141 Uiso 1 1 calc GR . . .
H2SB H 0.4842 0.4614 0.1591 0.141 Uiso 1 1 calc GR . . .
H2SC H 0.5617 0.4538 0.1632 0.141 Uiso 1 1 calc GR . . .
O8 O 1.3880(2) 0.7777(3) -0.0470(2) 0.0232(8) Uani 1 1 d . . . .
O9 O 1.3277(2) 0.7027(2) -0.1303(2) 0.0214(8) Uani 1 1 d . . . .
O10 O 0.6126(3) 0.3453(4) -0.0899(3) 0.0369(11) Uani 1 1 d D . . .
H10A H 0.611(6) 0.362(5) -0.127(2) 0.044 Uiso 1 1 d DR . . .
H10B H 0.605(5) 0.375(4) -0.067(4) 0.044 Uiso 1 1 d DR . . .
O11 O 0.6398(3) 0.2191(3) -0.0277(3) 0.0407(13) Uani 1 1 d . . . .
C3 C 1.0816(3) 1.0528(3) -0.0785(3) 0.0166(9) Uani 1 1 d . . . .
C3S C 0.4827(9) 0.4799(9) 0.0436(8) 0.094(3) Uani 1 1 d . . . .
H3SA H 0.5250 0.5302 0.0269 0.141 Uiso 1 1 calc GR . . .
H3SB H 0.4503 0.4898 0.0739 0.141 Uiso 1 1 calc GR . . .
H3SC H 0.4499 0.4477 0.0077 0.141 Uiso 1 1 calc GR . . .
C4 C 1.0398(4) 1.1571(3) -0.0541(3) 0.0209(11) Uani 1 1 d . . . .
O2SB O 1.092(2) 1.448(3) 0.1211(18) 0.083(7) Uani 0.489(11) 1 d . P A 2
C5 C 1.1193(4) 1.1986(3) -0.0548(3) 0.0201(11) Uani 1 1 d . . . .
C6 C 1.0830(3) 0.9871(3) -0.0877(3) 0.0177(10) Uani 1 1 d . . . .
C7 C 1.0472(3) 0.8409(3) -0.0993(3) 0.0199(10) Uani 1 1 d . . . .
C8 C 1.1258(3) 0.8808(3) -0.0952(3) 0.0184(10) Uani 1 1 d . . . .
C9 C 0.9837(4) 1.1848(3) -0.0409(3) 0.0211(11) Uani 1 1 d . . . .
C10 C 0.9224(5) 1.1422(5) 0.0031(4) 0.0387(18) Uani 1 1 d . . . .
H10 H 0.9177 1.0966 0.0234 0.046 Uiso 1 1 calc R . . .
C11 C 0.8685(5) 1.1668(5) 0.0170(4) 0.043(2) Uani 1 1 d . . . .
H11 H 0.8278 1.1386 0.0475 0.052 Uiso 1 1 calc R . . .
C12 C 0.8742(4) 1.2321(4) -0.0136(3) 0.0293(14) Uani 1 1 d . . . .
C13 C 0.9339(4) 1.2729(3) -0.0584(3) 0.0227(11) Uani 1 1 d . . . .
H13 H 0.9379 1.3178 -0.0794 0.027 Uiso 1 1 calc R . . .
C14 C 0.9872(3) 1.2490(3) -0.0724(3) 0.0215(10) Uani 1 1 d . . . .
H14 H 1.0268 1.2765 -0.1039 0.026 Uiso 1 1 calc R . . .
C15 C 0.8152(4) 1.2580(4) 0.0025(3) 0.0302(14) Uani 1 1 d . . . .
C16 C 1.1718(4) 1.2838(3) -0.0456(3) 0.0216(11) Uani 1 1 d . . . .
C17 C 1.1526(4) 1.3293(3) -0.0056(3) 0.0236(11) Uani 1 1 d . . . .
H17 H 1.1052 1.3046 0.0186 0.028 Uiso 1 1 calc R . . .
C18 C 1.2023(4) 1.4099(3) -0.0012(3) 0.0260(12) Uani 1 1 d . . . .
H18 H 1.1881 1.4402 0.0255 0.031 Uiso 1 1 calc R . . .
C19 C 1.2727(4) 1.4470(3) -0.0352(3) 0.0285(13) Uani 1 1 d . . . .
C1A C 1.2939(4) 1.4022(3) -0.0728(4) 0.0347(15) Uani 1 1 d . . . .
H1A H 1.3429 1.4267 -0.0950 0.042 Uiso 1 1 calc R . . .
C1B C 1.2434(4) 1.3211(3) -0.0780(4) 0.0309(14) Uani 1 1 d . . . .
H1B H 1.2583 1.2909 -0.1041 0.037 Uiso 1 1 calc R . . .
C20 C 1.3250(4) 1.5349(4) -0.0345(3) 0.0308(14) Uani 1 1 d . . . .
C21 C 0.9931(3) 0.7538(3) -0.1022(3) 0.0193(10) Uani 1 1 d . . . .
C22 C 0.9347(4) 0.7235(4) -0.1489(3) 0.0278(13) Uani 1 1 d . . . .
H22 H 0.9313 0.7576 -0.1795 0.033 Uiso 1 1 calc R . . .
C23 C 0.8810(4) 0.6430(4) -0.1507(3) 0.0258(12) Uani 1 1 d . . . .
H23 H 0.8410 0.6223 -0.1827 0.031 Uiso 1 1 calc R . . .
C24 C 0.8857(3) 0.5930(3) -0.1064(3) 0.0198(10) Uani 1 1 d . . . .
C25 C 0.9452(3) 0.6239(3) -0.0600(3) 0.0201(10) Uani 1 1 d . . . .
H25 H 0.9491 0.5898 -0.0296 0.024 Uiso 1 1 calc R . . .
C26 C 0.9987(3) 0.7040(3) -0.0581(3) 0.0209(11) Uani 1 1 d . . . .
H26 H 1.0393 0.7247 -0.0265 0.025 Uiso 1 1 calc R . . .
C27 C 0.8250(3) 0.5070(3) -0.1071(3) 0.0213(11) Uani 1 1 d . . . .
C28 C 1.1797(3) 0.8483(3) -0.0951(3) 0.0186(10) Uani 1 1 d . . . .
C29 C 1.1682(3) 0.7878(3) -0.1357(3) 0.0208(11) Uani 1 1 d . . . .
H29 H 1.1250 0.7666 -0.1648 0.025 Uiso 1 1 calc R . . .
C30 C 1.2188(3) 0.7574(3) -0.1347(3) 0.0199(10) Uani 1 1 d . . . .
H30 H 1.2101 0.7158 -0.1631 0.024 Uiso 1 1 calc R . . .
C31 C 1.2821(3) 0.7878(3) -0.0923(3) 0.0212(11) Uani 1 1 d . . . .
C32 C 1.2957(4) 0.8500(4) -0.0522(3) 0.0254(12) Uani 1 1 d . . . .
H32 H 1.3395 0.8718 -0.0238 0.030 Uiso 1 1 calc R . . .
C33 C 1.2453(4) 0.8804(4) -0.0536(3) 0.0253(12) Uani 1 1 d . . . .
H33 H 1.2552 0.9234 -0.0264 0.030 Uiso 1 1 calc R . . .
C34 C 1.3361(3) 0.7547(3) -0.0897(3) 0.0202(11) Uani 1 1 d . . . .
N2S N 0.9859(4) 1.3843(5) 0.1718(4) 0.062(2) Uani 0.511(11) 1 d . P A 1
O2S O 1.098(2) 1.431(3) 0.1062(17) 0.083(7) Uani 0.511(11) 1 d . P A 1
C4S C 1.0346(11) 1.3793(14) 0.1317(14) 0.087(7) Uani 0.511(11) 1 d . P A 1
H4S H 1.0192 1.3268 0.1194 0.105 Uiso 0.511(11) 1 calc R P A 1
C5S C 0.9093(14) 1.3226(15) 0.1909(17) 0.094(3) Uani 0.511(11) 1 d . P A 1
H5SD H 0.8710 1.3145 0.1572 0.141 Uiso 0.511(11) 1 calc GR P A 1
H5SE H 0.8940 1.3374 0.2312 0.141 Uiso 0.511(11) 1 calc GR P A 1
H5SF H 0.9108 1.2738 0.1974 0.141 Uiso 0.511(11) 1 calc GR P A 1
C6S C 1.0016(17) 1.4676(13) 0.1828(15) 0.094(3) Uani 0.511(11) 1 d . P A 1
H6SD H 1.0418 1.4931 0.2163 0.141 Uiso 0.511(11) 1 calc GR P A 1
H6SE H 0.9529 1.4658 0.1965 0.141 Uiso 0.511(11) 1 calc GR P A 1
H6SF H 1.0203 1.4977 0.1427 0.141 Uiso 0.511(11) 1 calc GR P A 1
N2SB N 0.9859(4) 1.3843(5) 0.1718(4) 0.062(2) Uani 0.489(11) 1 d . P A 2
C4SB C 1.0572(11) 1.4366(14) 0.1697(15) 0.087(7) Uani 0.489(11) 1 d . P A 2
H4SB H 1.0827 1.4666 0.2071 0.105 Uiso 0.489(11) 1 calc R P A 2
C5SB C 0.9400(16) 1.3289(16) 0.1206(13) 0.094(3) Uani 0.489(11) 1 d . P A 2
H5SA H 0.9630 1.3519 0.0787 0.141 Uiso 0.489(11) 1 calc GR P A 2
H5SB H 0.8855 1.3180 0.1223 0.141 Uiso 0.489(11) 1 calc GR P A 2
H5SC H 0.9408 1.2797 0.1265 0.141 Uiso 0.489(11) 1 calc GR P A 2
C6SB C 0.9396(18) 1.3508(18) 0.2323(14) 0.094(3) Uani 0.489(11) 1 d . P A 2
H6SA H 0.9277 1.2962 0.2375 0.141 Uiso 0.489(11) 1 calc GR P A 2
H6SB H 0.8903 1.3520 0.2298 0.141 Uiso 0.489(11) 1 calc GR P A 2
H6SC H 0.9705 1.3821 0.2692 0.141 Uiso 0.489(11) 1 calc GR P A 2
O1S O 0.5606(5) 0.4183(5) -0.0186(4) 0.069(2) Uani 1 1 d . . . .
C1 C 0.505(3) 0.144(3) -0.057(2) 0.094(7) Uani 0.282(13) 1 d . P B 1
H1C H 0.5343 0.1598 -0.0976 0.140 Uiso 0.282(13) 1 calc GR P B 1
H1D H 0.4553 0.0948 -0.0631 0.140 Uiso 0.282(13) 1 calc GR P B 1
H1E H 0.5367 0.1366 -0.0241 0.140 Uiso 0.282(13) 1 calc GR P B 1
C2 C 0.4858(17) 0.217(2) -0.032(2) 0.055(3) Uani 0.282(13) 1 d . P B 1
H2 H 0.5214 0.2632 -0.0087 0.067 Uiso 0.282(13) 1 calc R P B 1
O1 O 0.4108(16) 0.199(2) -0.051(2) 0.086(4) Uani 0.282(13) 1 d . P B 1
H1 H 0.3854 0.1510 -0.0620 0.130 Uiso 0.282(13) 1 calc GR P B 1
C1SA C 0.3926(11) 0.2269(14) -0.0377(10) 0.094(7) Uani 0.718(13) 1 d . P B 2
H1SA H 0.3407 0.2171 -0.0517 0.140 Uiso 0.718(13) 1 calc GR P B 2
H1SB H 0.4327 0.2807 -0.0494 0.140 Uiso 0.718(13) 1 calc GR P B 2
H1SC H 0.3924 0.2206 0.0092 0.140 Uiso 0.718(13) 1 calc GR P B 2
C2SA C 0.4138(7) 0.1605(9) -0.0748(8) 0.055(3) Uani 0.718(13) 1 d . P B 2
H2SD H 0.3764 0.1134 -0.0959 0.067 Uiso 0.718(13) 1 calc R P B 2
O1SA O 0.4936(6) 0.1865(8) -0.0693(8) 0.086(4) Uani 0.718(13) 1 d . P B 2
H1SD H 0.5171 0.2118 -0.1025 0.130 Uiso 0.718(13) 1 calc GR P B 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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O4 123.2(2) 1_545 5_455
O2 Cd1 O6 88.73(18) 1_545 3_665
O2 Cd1 O8 100.4(2) 1_545 5_565
O2 Cd1 O9 112.15(17) 1_545 5_565
O2 Cd1 O11 78.1(2) 1_545 .
O2 Cd1 C34 108.9(2) 1_545 5_565
O4 Cd1 O6 92.13(19) 5_455 3_665
O4 Cd1 O8 136.08(18) 5_455 5_565
O4 Cd1 O9 106.87(19) 5_455 5_565
O4 Cd1 O11 75.6(2) 5_455 .
O4 Cd1 C34 124.34(19) 5_455 5_565
O6 Cd1 O8 82.58(15) 3_665 5_565
O6 Cd1 O9 134.55(15) 3_665 5_565
O6 Cd1 O11 152.39(16) 3_665 .
O6 Cd1 C34 108.38(17) 3_665 5_565
O8 Cd1 O9 54.97(15) 5_565 5_565
O8 Cd1 O11 123.40(15) 5_565 .
O8 Cd1 C34 27.24(17) 5_565 5_565
O9 Cd1 O11 73.06(15) 5_565 .
O9 Cd1 C34 27.74(16) 5_565 5_565
O11 Cd1 C34 98.87(17) . 5_565
O3 Cd2 O9 93.22(17) 1_545 5_565
O3 Cd2 O10 162.55(19) 1_545 .
O3 Cd2 O11 79.8(2) 1_545 .
O5 Cd2 O3 93.12(17) 6_644 1_545
O5 Cd2 O9 169.89(15) 6_644 5_565
O5 Cd2 O10 89.70(18) 6_644 .
O5 Cd2 O11 95.00(19) 6_644 .
O7 Cd2 O3 81.44(17) . 1_545
O7 Cd2 O5 102.31(18) . 6_644
O7 Cd2 O9 86.43(16) . 5_565
O7 Cd2 O10 114.76(19) . .
O7 Cd2 O11 155.09(19) . .
O10 Cd2 O9 81.93(17) . 5_565
O10 Cd2 O11 82.8(2) . .
O11 Cd2 O9 78.38(17) . 5_565
C4 S1 C3 95.9(3) . .
C3 S2 C5 96.4(3) . .
C7 S3 C6 95.6(3) . .
C8 S4 C6 95.7(3) . .
C15 O2 Cd1 123.9(4) . 1_565
C1S N1S C2S 124.6(11) . .
C1S N1S C3S 117.9(10) . .
C2S N1S C3S 117.5(11) . .
C15 O3 Cd2 138.5(5) . 1_565
C20 O4 Cd1 107.8(4) . 6_664
C20 O5 Cd2 121.4(4) . 5_675
C27 O6 Cd1 133.2(4) . 2_654
O1S C1S N1S 123.9(10) . .
C27 O7 Cd2 108.6(4) . .
C34 O8 Cd1 93.9(4) . 6_654
Cd2 O9 Cd1 96.91(15) 6_654 6_654
C34 O9 Cd1 90.1(3) . 6_654
C34 O9 Cd2 125.9(4) . 6_654
Cd2 O11 Cd1 92.84(17) . .
S2 C3 S1 113.5(3) . .
C6 C3 S1 123.5(4) . .
C6 C3 S2 123.0(4) . .
C5 C4 S1 117.5(4) . .
C5 C4 C9 128.9(5) . .
C9 C4 S1 113.6(4) . .
C4 C5 S2 116.2(4) . .
C4 C5 C16 128.7(5) . .
C16 C5 S2 115.1(4) . .
S3 C6 S4 113.7(3) . .
C3 C6 S3 123.6(4) . .
C3 C6 S4 122.7(4) . .
C8 C7 S3 117.7(4) . .
C8 C7 C21 128.6(5) . .
C21 C7 S3 113.7(4) . .
C7 C8 S4 116.7(4) . .
C7 C8 C28 127.4(5) . .
C28 C8 S4 115.8(4) . .
C10 C9 C4 118.4(5) . .
C14 C9 C4 122.5(5) . .
C14 C9 C10 119.1(5) . .
C11 C10 C9 120.0(6) . .
C12 C11 C10 120.1(6) . .
C11 C12 C13 119.5(6) . .
C11 C12 C15 119.2(6) . .
C13 C12 C15 121.3(6) . .
C14 C13 C12 120.7(5) . .
C13 C14 C9 120.5(6) . .
O2 C15 C12 116.5(6) . .
O3 C15 O2 126.6(6) . .
O3 C15 C12 116.9(6) . .
C17 C16 C5 122.7(6) . .
C1B C16 C5 119.0(5) . .
C1B C16 C17 118.3(5) . .
C18 C17 C16 120.4(6) . .
C17 C18 C19 120.8(6) . .
C18 C19 C20 121.7(6) . .
C1A C19 C18 119.3(6) . .
C1A C19 C20 119.0(6) . .
C19 C1A C1B 120.0(6) . .
C16 C1B C1A 121.2(6) . .
O4 C20 O5 123.0(6) . .
O4 C20 C19 117.8(6) . .
O5 C20 C19 119.1(7) . .
C22 C21 C7 118.7(5) . .
C26 C21 C7 121.2(5) . .
C26 C21 C22 120.0(5) . .
C21 C22 C23 120.0(6) . .
C24 C23 C22 120.3(5) . .
C23 C24 C25 119.4(5) . .
C23 C24 C27 119.6(5) . .
C25 C24 C27 121.0(5) . .
C26 C25 C24 120.4(5) . .
C21 C26 C25 119.9(5) . .
O6 C27 O7 124.3(6) . .
O6 C27 C24 118.7(5) . .
O7 C27 C24 116.9(5) . .
C29 C28 C8 121.6(5) . .
C29 C28 C33 118.6(5) . .
C33 C28 C8 119.8(5) . .
C28 C29 C30 121.0(5) . .
C29 C30 C31 120.1(5) . .
C30 C31 C34 120.8(5) . .
C32 C31 C30 119.6(5) . .
C32 C31 C34 119.6(5) . .
C33 C32 C31 120.0(6) . .
C32 C33 C28 120.5(5) . .
O8 C34 Cd1 58.9(3) . 6_654
O8 C34 O9 121.0(5) . .
O8 C34 C31 119.7(5) . .
O9 C34 Cd1 62.2(3) . 6_654
O9 C34 C31 119.2(5) . .
C31 C34 Cd1 176.5(4) . 6_654
C4S N2S C5S 127.4(17) . .
C4S N2S C6S 114.4(16) . .
C5S N2S C6S 115.5(17) . .
O2S C4S N2S 132(3) . .
O1 C2 C1 110(3) . .
O1SA C2SA C1SA 109.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.159(5) 1_545
Cd1 O4 2.191(4) 5_455
Cd1 O6 2.278(4) 3_665
Cd1 O8 2.341(4) 5_565
Cd1 O9 2.413(4) 5_565
Cd1 O11 2.583(5) .
Cd1 C34 2.728(6) 5_565
Cd2 O3 2.277(4) 1_545
Cd2 O5 2.274(5) 6_644
Cd2 O7 2.222(4) .
Cd2 O9 2.364(4) 5_565
Cd2 O10 2.286(5) .
Cd2 O11 2.347(5) .
S1 C3 1.755(5) .
S1 C4 1.750(6) .
S2 C3 1.751(5) .
S2 C5 1.758(6) .
S3 C6 1.753(5) .
S3 C7 1.753(5) .
S4 C6 1.760(5) .
S4 C8 1.759(6) .
O2 Cd1 2.159(5) 1_565
O2 C15 1.256(9) .
N1S C1S 1.305(12) .
N1S C2S 1.401(17) .
N1S C3S 1.456(18) .
O3 Cd2 2.277(4) 1_565
O3 C15 1.252(8) .
O4 Cd1 2.191(4) 6_664
O4 C20 1.260(9) .
O5 Cd2 2.274(5) 5_675
O5 C20 1.263(9) .
O6 Cd1 2.278(4) 2_654
O6 C27 1.250(7) .
C1S O1S 1.262(14) .
O7 C27 1.261(8) .
O8 Cd1 2.341(4) 6_654
O8 C34 1.252(7) .
O9 Cd1 2.413(4) 6_654
O9 Cd2 2.364(4) 6_654
O9 C34 1.270(7) .
C3 C6 1.317(7) .
C4 C5 1.350(8) .
C4 C9 1.477(8) .
O2SB C4SB 1.18(4) .
C5 C16 1.471(8) .
C7 C8 1.336(8) .
C7 C21 1.493(8) .
C8 C28 1.482(7) .
C9 C10 1.403(9) .
C9 C14 1.387(8) .
C10 C11 1.392(9) .
C11 C12 1.384(9) .
C12 C13 1.392(9) .
C12 C15 1.515(8) .
C13 C14 1.373(8) .
C16 C17 1.400(8) .
C16 C1B 1.389(9) .
C17 C18 1.385(8) .
C18 C19 1.388(10) .
C19 C1A 1.385(9) .
C19 C20 1.501(8) .
C1A C1B 1.394(8) .
C21 C22 1.387(8) .
C21 C26 1.383(8) .
C22 C23 1.392(8) .
C23 C24 1.381(8) .
C24 C25 1.396(8) .
C24 C27 1.500(8) .
C25 C26 1.386(7) .
C28 C29 1.378(8) .
C28 C33 1.407(8) .
C29 C30 1.389(8) .
C30 C31 1.390(8) .
C31 C32 1.387(8) .
C31 C34 1.493(8) .
C32 C33 1.386(8) .
C34 Cd1 2.728(6) 6_654
N2S C4S 1.309(19) .
N2S C5S 1.434(19) .
N2S C6S 1.52(2) .
O2S C4S 1.26(4) .
C1 C2 1.73(4) .
C2 O1 1.38(3) .
C1SA C2SA 1.73(3) .
C2SA O1SA 1.388(15) .
