# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Ce
_database_code_depnum_ccdc_archive 'CCDC 1526314'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_1Ce                 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.4 Note
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Ce O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Ce N O8 Pt2 S8'
_chemical_formula_weight         1261.42
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ce -0.09320 2.74072 21.16710 19.76950 11.85130 3.33049 2.81219 0.22684 17.60830
127.11300 1.86264002323
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6742(3)
_cell_length_b                   8.6742(3)
_cell_length_c                   25.3428(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1906.84(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    122
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    8.970
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0868 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8429.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1968
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26029
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                837
_reflns_number_total             1050
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9463
_refine_diff_density_min         -0.9514
_refine_diff_density_rms         0.2196
_refine_ls_d_res_high            0.7902
_refine_ls_d_res_low             8.6742
_refine_ls_goodness_of_fit_ref   1.1150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1050
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.1133
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+3.2727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0362
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4a(0.405) H4b(0.455)
 H4c(0.64)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.394506(9) 0.01381(7) Uani 1.000000 4 S T P .
Ce1 Ce 0.5 0.5 0.25 0.01188(10) Uani 1.000000 8 S T P .
S1 S 0.4258(3) 0.2441(4) 0.39944(17) 0.0181(7) Uani 0.500000 1 . . . 1
N1 N 0.0 0.0 0.5 0.0098(13) Uani 1.000000 8 S T P .
C4 C 0.2872(6) -0.0648(8) 0.5 0.0361(15) Uani 1.000000 2 DS T P .
C2 C 0.2984(5) 0.0425(4) 0.32609(15) 0.0298(9) Uani 1.000000 1 . . . .
H2a H 0.1925(10) 0.0565(4) 0.3135(9) 0.0447(14) Uiso 1.000000 1 GR . . .
H2b H 0.3577(16) -0.0154(11) 0.2998(7) 0.0447(14) Uiso 1.000000 1 GR . . .
H2c H 0.297(3) -0.0146(11) 0.3594(3) 0.0447(14) Uiso 1.000000 1 GR . . .
C1 C 0.3722(4) 0.1981(4) 0.33463(15) 0.0287(9) Uani 1.000000 1 . . . .
O1 O 0.3514(5) 0.2956(5) 0.29992(17) 0.0148(10) Uani 0.500000 1 . . . 1
C3 C 0.1378(7) -0.0302(7) 0.4645(2) 0.0127(14) Uani 0.500000 1 . . . .
O1a O 0.4611(5) 0.2536(5) 0.29439(16) 0.0147(10) Uani 0.500000 1 . . . 2
S1a S 0.3744(3) 0.2651(4) 0.39360(17) 0.0157(6) Uani 0.500000 1 . . . 2
H3 H 0.085(4) -0.131(4) 0.4423(13) 0.028(10) Uiso 1.000000 1 . . . .
H4a H 0.334(9) 0.034(5) 0.5 0.06(3) Uiso 0.810000 2 DS T P .
H4b H 0.272(8) -0.173(3) 0.5 0.06(2) Uiso 0.910000 2 DS T P .
H4c H 0.347(7) -0.070(8) 0.4688(17) 0.06(2) Uiso 0.640000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.315(4) 3_565 ?
Pt1 S1 2.315(4) 2_655 ?
Pt1 S1 2.315(4) 6_665 ?
Pt1 S1 2.315(4) . ?
Pt1 S1a 2.311(4) 3_565 ?
Pt1 S1a 2.311(4) 6_665 ?
Pt1 S1a 2.311(4) . ?
Pt1 S1a 2.311(4) 2_655 ?
Ce1 O1 2.531(4) 5_655 ?
Ce1 O1 2.531(4) . ?
Ce1 O1 2.531(4) 7 ?
Ce1 O1 2.531(4) 3_565 ?
Ce1 O1 2.531(4) 6_665 ?
Ce1 O1 2.531(4) 2_655 ?
Ce1 O1 2.531(4) 4_565 ?
Ce1 O1 2.531(4) 8_665 ?
Ce1 O1a 2.439(4) 2_655 ?
Ce1 O1a 2.439(4) 6_665 ?
Ce1 O1a 2.439(4) . ?
Ce1 O1a 2.439(4) 5_655 ?
Ce1 O1a 2.439(4) 7 ?
Ce1 O1a 2.439(4) 4_565 ?
Ce1 O1a 2.439(4) 3_565 ?
Ce1 O1a 2.439(4) 8_665 ?
S1 C1 1.753(6) . ?
N1 C3 1.520(6) 9_556 ?
N1 C3 1.520(6) 11_556 ?
N1 C3 1.520(6) 6 ?
N1 C3 1.520(6) 14_556 ?
N1 C3 1.520(6) 3 ?
N1 C3 1.520(6) 10_556 ?
N1 C3 1.520(6) 2 ?
N1 C3 1.520(6) . ?
C4 C3 1.606(7) 14_556 ?
C4 C3 1.606(7) . ?
C4 H4a 0.946(19) . ?
C4 H4b 0.947(19) . ?
C4 H4c 0.947(19) . ?
C4 H4c 0.947(19) 14_556 ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C2 C1 1.509(5) . ?
C1 O1 1.233(5) . ?
C1 O1a 1.366(5) . ?
C1 S1a 1.604(6) . ?
C3 C3 1.801(11) 14_556 ?
C3 C3 1.731(8) 3 ?
C3 C3 1.731(9) 2 ?
C3 H3 1.15(3) 2 ?
C3 H3 1.14(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
_geom_angle_publ_flag
S1 Pt1 S1 89.8 . 3_565 ?
S1 Pt1 S1 89.8 2_655 . ?
S1 Pt1 S1 173.8(2) 2_655 3_565 ?
S1 Pt1 S1 89.8 6_665 3_565 ?
S1 Pt1 S1 173.8(2) 6_665 . ?
S1 Pt1 S1 89.8 2_655 6_665 ?
S1a Pt1 S1a 90.0 . 3_565 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 178.9(2) 2_655 3_565 ?
S1a Pt1 S1a 90.0 6_665 3_565 ?
S1a Pt1 S1a 178.9(2) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
O1 Ce1 O1 62.37(19) 5_655 2_655 ?
O1 Ce1 O1 164.5(2) 4_565 2_655 ?
O1 Ce1 O1 75.53(9) 8_665 4_565 ?
O1 Ce1 O1 120.02(19) 5_655 4_565 ?
O1 Ce1 O1 75.53(8) 5_655 7 ?
O1 Ce1 O1 120.02(19) 6_665 . ?
O1 Ce1 O1 62.37(19) 8_665 6_665 ?
O1 Ce1 O1 75.53(8) 6_665 3_565 ?
O1 Ce1 O1 62.37(19) 4_565 3_565 ?
O1 Ce1 O1 118.76(19) 6_665 5_655 ?
O1 Ce1 O1 91.1(2) 5_655 . ?
O1 Ce1 O1 91.1(2) 8_665 2_655 ?
O1 Ce1 O1 164.5(2) 5_655 3_565 ?
O1 Ce1 O1 62.37(19) . 7 ?
O1 Ce1 O1 164.5(2) 6_665 7 ?
O1 Ce1 O1 118.76(19) 2_655 7 ?
O1 Ce1 O1 75.53(9) 6_665 2_655 ?
O1 Ce1 O1 75.53(9) 2_655 . ?
O1 Ce1 O1 91.1(2) 6_665 4_565 ?
O1 Ce1 O1 91.1(2) 3_565 7 ?
O1 Ce1 O1 164.5(2) 8_665 . ?
O1 Ce1 O1 75.53(8) 3_565 . ?
O1 Ce1 O1 118.76(19) 8_665 3_565 ?
O1 Ce1 O1 120.02(19) 3_565 2_655 ?
O1 Ce1 O1 75.53(8) 8_665 5_655 ?
O1 Ce1 O1 75.53(9) 4_565 7 ?
O1 Ce1 O1 118.76(19) 4_565 . ?
O1 Ce1 O1 120.02(19) 8_665 7 ?
O1a Ce1 O1a 88.3(2) . 7 ?
O1a Ce1 O1a 125.1(2) 6_665 . ?
O1a Ce1 O1a 164.1(2) 8_665 3_565 ?
O1a Ce1 O1a 164.1(2) 2_655 7 ?
O1a Ce1 O1a 164.1(2) 6_665 5_655 ?
O1a Ce1 O1a 77.71(9) 2_655 . ?
O1a Ce1 O1a 125.1(2) 5_655 4_565 ?
O1a Ce1 O1a 57.6(2) 3_565 7 ?
O1a Ce1 O1a 77.71(8) 6_665 3_565 ?
O1a Ce1 O1a 77.71(8) 3_565 . ?
O1a Ce1 O1a 117.1(2) 8_665 . ?
O1a Ce1 O1a 125.1(2) 3_565 2_655 ?
O1a Ce1 O1a 77.71(8) 8_665 5_655 ?
O1a Ce1 O1a 77.71(9) 4_565 7 ?
O1a Ce1 O1a 117.1(2) 6_665 7 ?
O1a Ce1 O1a 164.1(2) 4_565 . ?
O1a Ce1 O1a 77.71(9) 6_665 2_655 ?
O1a Ce1 O1a 117.1(2) 4_565 2_655 ?
O1a Ce1 O1a 57.6(2) 6_665 4_565 ?
O1a Ce1 O1a 88.3(2) 4_565 3_565 ?
O1a Ce1 O1a 125.1(2) 8_665 7 ?
O1a Ce1 O1a 77.71(8) 5_655 7 ?
O1a Ce1 O1a 57.6(2) 8_665 2_655 ?
O1a Ce1 O1a 57.6(2) 5_655 . ?
O1a Ce1 O1a 77.71(9) 8_665 4_565 ?
O1a Ce1 O1a 88.3(2) 5_655 2_655 ?
O1a Ce1 O1a 117.1(2) 5_655 3_565 ?
O1a Ce1 O1a 88.3(2) 8_665 6_665 ?
C1 S1 Pt1 104.0(2) . 2_655 ?
C3 N1 C3 110.6(2) 11_556 6 ?
C3 N1 C3 180.0 10_556 2 ?
C3 N1 C3 107.3(5) 6 . ?
C3 N1 C3 69.4(2) 11_556 14_556 ?
C3 N1 C3 69.4(2) 3 . ?
C3 N1 C3 110.6(2) 14_556 2 ?
C3 N1 C3 69.4(2) 3 6 ?
C3 N1 C3 72.7(5) 11_556 2 ?
C3 N1 C3 69.4(2) 2 . ?
C3 N1 C3 110.6(2) 10_556 6 ?
C3 N1 C3 69.4(2) 2 6 ?
C3 N1 C3 69.4(2) 10_556 14_556 ?
C3 N1 C3 107.3(5) 2 3 ?
C3 N1 C3 107.3(5) 14_556 9_556 ?
C3 N1 C3 180.0 9_556 . ?
C3 N1 C3 180.0 11_556 3 ?
C3 N1 C3 72.7(5) 9_556 6 ?
C3 N1 C3 69.4(2) 11_556 9_556 ?
C3 N1 C3 110.6(2) 9_556 3 ?
C3 N1 C3 110.6(2) 10_556 . ?
C3 N1 C3 110.6(2) 9_556 2 ?
C3 N1 C3 72.7(5) 10_556 3 ?
C3 N1 C3 72.7(5) 14_556 . ?
C3 N1 C3 69.4(2) 10_556 9_556 ?
C3 N1 C3 180.0 14_556 6 ?
C3 N1 C3 107.3(5) 10_556 11_556 ?
C3 N1 C3 110.6(2) 14_556 3 ?
C3 N1 C3 110.6(2) 11_556 . ?
C3 C4 C3 68.2(5) 14_556 . ?
H4a C4 C3 100(4) . 14_556 ?
H4a C4 C3 100(4) . . ?
H4b C4 C3 94(4) . . ?
H4b C4 C3 94(4) . 14_556 ?
H4b C4 H4a 163(7) . . ?
H4c C4 C3 89(4) 14_556 14_556 ?
H4c C4 C3 157(4) 14_556 . ?
H4c C4 C3 89(4) . . ?
H4c C4 C3 157(4) . 14_556 ?
H4c C4 H4a 79(5) . . ?
H4c C4 H4a 79(5) 14_556 . ?
H4c C4 H4b 92(5) 14_556 . ?
H4c C4 H4b 92(5) . . ?
H4c C4 H4c 113(8) 14_556 . ?
H2b C2 H2a 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 C2 H2a 109.5 . . ?
C1 C2 H2b 109.5 . . ?
C1 C2 H2c 109.5 . . ?
O1 C1 S1 123.4(3) . . ?
S1a C1 O1a 124.1(3) . . ?
C1 O1 Ce1 139.7(3) . 7 ?
C4 C3 N1 109.5(4) . . ?
C3 C3 N1 53.7(2) 14_556 . ?
C3 C3 N1 55.28(12) 2 . ?
C3 C3 N1 55.28(13) 3 . ?
C3 C3 C4 126.3(5) 2 . ?
C3 C3 C4 125.4(5) 3 . ?
C3 C3 C4 55.9(2) 14_556 . ?
H3 C3 N1 96.1(18) . . ?
H3 C3 N1 95.7(18) 2 . ?
H3 C3 C4 117.5(19) . . ?
H3 C3 C4 118.8(19) 2 . ?
H3 C3 C3 115.3(19) . 2 ?
H3 C3 C3 40.4(18) 2 2 ?
C1 O1a Ce1 137.0(3) . 7 ?
C1 S1a Pt1 109.5(2) . 2_655 ?

_olex2_date_sample_data_collection 01.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0145
C4 H4b 1 0.9600 0.0200 0.0129
C4 H4c 1 0.9600 0.0200 0.0133
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Ho
_database_code_depnum_ccdc_archive 'CCDC 1526315'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Ho O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Ho N O8 Pt2 S8'
_chemical_formula_weight         1286.23
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ho -0.01807 5.00960 26.90490 17.29400 14.55830 3.63837 2.07051 0.19794 11.44070
92.65660 4.56795978546
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5991(3)
_cell_length_b                   8.5991(3)
_cell_length_c                   25.4694(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1883.32(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    122
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    9.974
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7880.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2680
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28578
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                961
_reflns_number_total             1164
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9712
_refine_diff_density_min         -1.1316
_refine_diff_density_rms         0.2064
_refine_ls_d_res_high            0.7601
_refine_ls_d_res_low             8.5991
_refine_ls_goodness_of_fit_ref   1.1019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1164
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0170
_refine_ls_restrained_S_all      1.1004
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+3.9762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0306
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4a(0.435) H4b(0.465)
 H4c(0.6)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.604440(7) 0.01296(6) Uani 1.000000 4 S T P .
Ho1 Ho 0.5 0.5 0.75 0.01150(7) Uani 1.000000 8 S T P .
S1 S 0.2424(5) 0.5762(3) 0.60156(19) 0.0177(6) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.0099(11) Uani 1.000000 8 S T P .
C1 C 0.2025(3) 0.6271(3) 0.66697(11) 0.0192(6) Uani 1.000000 1 . . . .
C4 C 0.2892(5) 0.9301(7) 0.5 0.0362(13) Uani 1.000000 2 DS T P .
C2 C 0.0466(3) 0.7019(4) 0.67699(13) 0.0240(7) Uani 1.000000 1 . . . .
H2a H -0.0108(10) 0.710(2) 0.64387(18) 0.0359(10) Uiso 1.000000 1 GR . . .
H2b H -0.0129(10) 0.6381(13) 0.7018(6) 0.0359(10) Uiso 1.000000 1 GR . . .
H2c H 0.0621(3) 0.8059(10) 0.6919(7) 0.0359(10) Uiso 1.000000 1 GR . . .
O1 O 0.2991(5) 0.6311(5) 0.70146(18) 0.0155(9) Uani 0.500000 1 . . . 1
C3 C 0.1391(6) 0.9680(6) 0.5356(2) 0.0112(12) Uani 0.500000 1 . . . .
O1a O 0.2677(5) 0.5522(5) 0.70651(17) 0.0145(9) Uani 0.500000 1 . . . 2
S1a S 0.2620(4) 0.6247(3) 0.60612(18) 0.0158(6) Uani 0.500000 1 . . . 2
H4a H 0.274(7) 0.822(3) 0.5 0.047(18) Uiso 0.870000 2 DS T P .
H3 H 0.087(4) 0.871(4) 0.5568(12) 0.024(8) Uiso 1.000000 1 . . . .
H4b H 0.332(6) 1.031(3) 0.5 0.045(18) Uiso 0.930000 2 DS T P .
H4c H 0.355(6) 0.922(7) 0.5300(15) 0.045(19) Uiso 0.600000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.311(4) 6_665 ?
Pt1 S1 2.311(4) 2_655 ?
Pt1 S1 2.311(4) 3_565 ?
Pt1 S1 2.311(4) . ?
Pt1 S1a 2.311(4) 6_665 ?
Pt1 S1a 2.311(4) 3_565 ?
Pt1 S1a 2.311(4) . ?
Pt1 S1a 2.311(4) 2_655 ?
Ho1 O1 2.405(4) 6_665 ?
Ho1 O1 2.405(4) . ?
Ho1 O1 2.405(4) 5_656 ?
Ho1 O1 2.405(4) 3_565 ?
Ho1 O1 2.405(4) 7_556 ?
Ho1 O1 2.405(4) 2_655 ?
Ho1 O1 2.405(4) 4_566 ?
Ho1 O1 2.405(4) 8_666 ?
Ho1 O1a 2.328(4) 2_655 ?
Ho1 O1a 2.328(4) 7_556 ?
Ho1 O1a 2.328(4) . ?
Ho1 O1a 2.328(4) 6_665 ?
Ho1 O1a 2.328(4) 5_656 ?
Ho1 O1a 2.328(4) 4_566 ?
Ho1 O1a 2.328(4) 3_565 ?
Ho1 O1a 2.328(4) 8_666 ?
S1 C1 1.756(5) . ?
N1 C3 1.527(5) 2_665 ?
N1 C3 1.527(5) 11_666 ?
N1 C3 1.527(5) . ?
N1 C3 1.527(5) 9_576 ?
N1 C3 1.527(5) 6_575 ?
N1 C3 1.527(5) 10_466 ?
N1 C3 1.527(5) 3_465 ?
N1 C3 1.527(5) 14_556 ?
C1 C2 1.509(4) . ?
C1 O1 1.209(5) . ?
C1 O1a 1.320(5) . ?
C1 S1a 1.632(5) . ?
C4 C3 1.611(6) . ?
C4 C3 1.611(6) 14_556 ?
C4 H4a 0.940(19) . ?
C4 H4b 0.939(19) . ?
C4 H4c 0.952(19) . ?
C4 H4c 0.952(19) 14_556 ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.815(10) 14_556 ?
C3 C3 1.736(7) 3_465 ?
C3 C3 1.736(7) 2_665 ?
C3 H3 1.16(3) 2_665 ?
C3 H3 1.09(3) . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 176.4(2) . 6_665 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 176.4(2) 2_655 3_565 ?
S1a Pt1 S1a 177.9(2) . 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.9(2) 2_655 3_565 ?
O1 Ho1 O1 74.68(10) 6_665 2_655 ?
O1 Ho1 O1 65.8(2) 4_566 2_655 ?
O1 Ho1 O1 74.68(10) 8_666 4_566 ?
O1 Ho1 O1 124.1(2) 6_665 4_566 ?
O1 Ho1 O1 88.2(2) 6_665 5_656 ?
O1 Ho1 O1 159.7(2) 7_556 . ?
O1 Ho1 O1 118.1(2) 8_666 7_556 ?
O1 Ho1 O1 124.1(2) 7_556 3_565 ?
O1 Ho1 O1 159.7(2) 4_566 3_565 ?
O1 Ho1 O1 65.8(2) 7_556 6_665 ?
O1 Ho1 O1 118.1(2) 6_665 . ?
O1 Ho1 O1 124.1(2) 8_666 2_655 ?
O1 Ho1 O1 74.68(10) 6_665 3_565 ?
O1 Ho1 O1 124.1(2) . 5_656 ?
O1 Ho1 O1 74.68(10) 7_556 5_656 ?
O1 Ho1 O1 159.7(2) 2_655 5_656 ?
O1 Ho1 O1 88.2(2) 7_556 2_655 ?
O1 Ho1 O1 74.68(10) 2_655 . ?
O1 Ho1 O1 74.68(10) 7_556 4_566 ?
O1 Ho1 O1 65.8(2) 3_565 5_656 ?
O1 Ho1 O1 65.8(2) 8_666 . ?
O1 Ho1 O1 74.68(10) 3_565 . ?
O1 Ho1 O1 88.2(2) 8_666 3_565 ?
O1 Ho1 O1 118.1(2) 3_565 2_655 ?
O1 Ho1 O1 159.7(2) 8_666 6_665 ?
O1 Ho1 O1 118.1(2) 4_566 5_656 ?
O1 Ho1 O1 88.2(2) 4_566 . ?
O1 Ho1 O1 74.68(10) 8_666 5_656 ?
O1a Ho1 O1a 157.8(2) . 5_656 ?
O1a Ho1 O1a 123.9(2) 7_556 . ?
O1a Ho1 O1a 61.8(2) 8_666 3_565 ?
O1a Ho1 O1a 123.9(2) 2_655 5_656 ?
O1a Ho1 O1a 84.0(2) 7_556 6_665 ?
O1a Ho1 O1a 76.91(9) 2_655 . ?
O1a Ho1 O1a 157.8(2) 6_665 4_566 ?
O1a Ho1 O1a 84.0(2) 3_565 5_656 ?
O1a Ho1 O1a 157.8(2) 7_556 3_565 ?
O1a Ho1 O1a 76.91(9) 3_565 . ?
O1a Ho1 O1a 84.0(2) 8_666 . ?
O1a Ho1 O1a 123.2(2) 3_565 2_655 ?
O1a Ho1 O1a 123.9(2) 8_666 6_665 ?
O1a Ho1 O1a 123.2(2) 4_566 5_656 ?
O1a Ho1 O1a 76.91(9) 7_556 5_656 ?
O1a Ho1 O1a 61.8(2) 4_566 . ?
O1a Ho1 O1a 61.8(2) 7_556 2_655 ?
O1a Ho1 O1a 84.0(2) 4_566 2_655 ?
O1a Ho1 O1a 76.91(9) 7_556 4_566 ?
O1a Ho1 O1a 123.9(2) 4_566 3_565 ?
O1a Ho1 O1a 76.91(9) 8_666 5_656 ?
O1a Ho1 O1a 61.8(2) 6_665 5_656 ?
O1a Ho1 O1a 157.8(2) 8_666 2_655 ?
O1a Ho1 O1a 123.2(2) 6_665 . ?
O1a Ho1 O1a 76.91(9) 8_666 4_566 ?
O1a Ho1 O1a 76.91(9) 6_665 2_655 ?
O1a Ho1 O1a 76.91(9) 6_665 3_565 ?
O1a Ho1 O1a 123.2(2) 8_666 7_556 ?
C1 S1 Pt1 103.1(2) . 6_665 ?
C3 N1 C3 110.7(2) 11_666 . ?
C3 N1 C3 72.9(4) 10_466 3_465 ?
C3 N1 C3 72.9(4) . 14_556 ?
C3 N1 C3 69.3(2) 11_666 9_576 ?
C3 N1 C3 180.0 6_575 14_556 ?
C3 N1 C3 110.7(2) 9_576 3_465 ?
C3 N1 C3 107.1(4) 6_575 . ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 110.7(2) 3_465 14_556 ?
C3 N1 C3 110.7(2) 10_466 . ?
C3 N1 C3 69.3(2) 3_465 . ?
C3 N1 C3 69.3(2) 10_466 9_576 ?
C3 N1 C3 69.3(2) 3_465 6_575 ?
C3 N1 C3 110.7(2) 9_576 2_665 ?
C3 N1 C3 110.7(2) 2_665 14_556 ?
C3 N1 C3 110.7(2) 11_666 6_575 ?
C3 N1 C3 69.3(2) 2_665 . ?
C3 N1 C3 72.9(4) 11_666 2_665 ?
C3 N1 C3 69.3(2) 2_665 6_575 ?
C3 N1 C3 69.3(2) 10_466 14_556 ?
C3 N1 C3 107.1(4) 2_665 3_465 ?
C3 N1 C3 110.7(2) 10_466 6_575 ?
C3 N1 C3 107.1(4) 9_576 14_556 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 107.1(4) 10_466 11_666 ?
C3 N1 C3 72.9(4) 9_576 6_575 ?
C3 N1 C3 69.3(2) 11_666 14_556 ?
O1 C1 S1 124.2(3) . . ?
S1a C1 O1a 125.9(3) . . ?
C3 C4 C3 68.5(4) . 14_556 ?
H4a C4 C3 95(3) . 14_556 ?
H4a C4 C3 95(3) . . ?
H4b C4 C3 97(3) . 14_556 ?
H4b C4 C3 97(3) . . ?
H4b C4 H4a 165(5) . . ?
H4c C4 C3 92(4) 14_556 14_556 ?
H4c C4 C3 92(4) . . ?
H4c C4 C3 160(4) 14_556 . ?
H4c C4 C3 160(4) . 14_556 ?
H4c C4 H4a 91(4) 14_556 . ?
H4c C4 H4a 91(4) . . ?
H4c C4 H4b 80(4) . . ?
H4c C4 H4b 80(4) 14_556 . ?
H4c C4 H4c 107(7) . 14_556 ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 O1 Ho1 148.6(3) . 5_656 ?
C4 C3 N1 109.2(3) 14_556 14_556 ?
C3 C3 N1 53.5(2) 14_556 14_556 ?
C3 C3 N1 55.34(9) 3_465 14_556 ?
C3 C3 N1 55.34(9) 2_665 14_556 ?
C3 C3 C4 124.8(4) 3_465 14_556 ?
C3 C3 C4 126.7(4) 2_665 14_556 ?
C3 C3 C4 55.73(19) 14_556 14_556 ?
H3 C3 N1 96.1(16) . 14_556 ?
H3 C3 N1 93.3(16) 2_665 14_556 ?
H3 C3 C4 117.2(17) . 14_556 ?
H3 C3 C4 120.3(16) 2_665 14_556 ?
H3 C3 C3 40.8(16) . 3_465 ?
H3 C3 C3 113.6(16) 2_665 3_465 ?
C1 O1a Ho1 145.2(3) . 5_656 ?
C1 S1a Pt1 107.5(2) . 6_665 ?

_olex2_date_sample_data_collection 06.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0200
C4 H4b 1 0.9600 0.0200 0.0213
C4 H4c 1 0.9600 0.0200 0.0076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1La
_database_code_depnum_ccdc_archive 'CCDC 1526316'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_1La                 
;
PROBLEM: Large Hirshfeld Difference O1A    --  C1      ..       0.16 Ang.
RESPONSE: No comment
;
_vrf_PLAT250_1La                 
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.7 Note
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 La O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 La N O8 Pt2 S8'
_chemical_formula_weight         1260.21
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
La -0.10497 2.62773 20.57800 19.59900 11.37270 3.28719 2.94817 0.24448 18.77260
133.12399 2.14678001404
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6867(4)
_cell_length_b                   8.6867(4)
_cell_length_c                   25.3813(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1915.24(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5604
_cell_measurement_temperature    122
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_exptl_absorpt_coefficient_mu    8.857
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0899 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8410.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.1851
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23389
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                780
_reflns_number_total             1018
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.2656
_refine_diff_density_min         -1.4870
_refine_diff_density_rms         0.3343
_refine_ls_d_res_high            0.8001
_refine_ls_d_res_low             8.6867
_refine_ls_goodness_of_fit_ref   1.1112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1018
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.1094
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+18.2189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0537
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) H4a(0.36) O1a(0.5) S1a(0.5) H4b(0.46)
 H4c(0.68)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.394292(17) 0.01453(12) Uani 1.000000 4 S T P .
La1 La 0.5 0.5 0.25 0.01284(18) Uani 1.000000 8 S T P .
S1 S 0.2446(7) 0.5737(6) 0.3998(3) 0.0180(12) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.010(2) Uani 1.000000 8 S T P .
C2 C 0.0414(6) 0.7019(8) 0.3267(3) 0.0286(16) Uani 1.000000 1 . . . .
H2a H -0.0191(18) 0.640(3) 0.3020(13) 0.043(2) Uiso 1.000000 1 GR . . .
H2b H -0.012(2) 0.708(4) 0.3605(4) 0.043(2) Uiso 1.000000 1 GR . . .
H2c H 0.0547(7) 0.8058(19) 0.3123(15) 0.043(2) Uiso 1.000000 1 GR . . .
C1 C 0.1979(7) 0.6282(8) 0.3347(3) 0.0301(17) Uani 1.000000 1 . . . .
C4 C 0.2862(12) 0.9358(14) 0.5 0.039(3) Uani 1.000000 2 DS T P .
O1 O 0.2938(8) 0.6518(9) 0.3004(3) 0.0119(17) Uani 0.500000 1 . . . 1
C3 C 0.1373(12) 0.9705(12) 0.4644(4) 0.012(3) Uani 0.500000 1 . . . .
H4a H 0.273(18) 0.826(4) 0.5 0.05(5) Uiso 0.720000 2 DS T P .
O1a O 0.2518(9) 0.5379(9) 0.2943(3) 0.0155(18) Uani 0.500000 1 . . . 2
S1a S 0.2654(8) 0.6263(5) 0.3935(3) 0.0165(11) Uani 0.500000 1 . . . 2
H4b H 0.330(13) 1.036(6) 0.5 0.05(4) Uiso 0.920000 2 DS T P .
H3 H 0.133(8) 1.083(7) 0.443(2) 0.029(19) Uiso 1.000000 1 . . . .
H4c H 0.345(11) 0.920(12) 0.469(2) 0.05(4) Uiso 0.680000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.313(7) . ?
Pt1 S1 2.313(7) 3_565 ?
Pt1 S1 2.313(7) 6_665 ?
Pt1 S1 2.313(7) 2_655 ?
Pt1 S1a 2.314(6) . ?
Pt1 S1a 2.314(6) 2_655 ?
Pt1 S1a 2.314(6) 3_565 ?
Pt1 S1a 2.314(6) 6_665 ?
La1 O1 2.565(7) 8_665 ?
La1 O1 2.565(7) 2_655 ?
La1 O1 2.565(7) 5_655 ?
La1 O1 2.565(7) 6_665 ?
La1 O1 2.565(7) 3_565 ?
La1 O1 2.565(7) 4_565 ?
La1 O1 2.565(7) . ?
La1 O1 2.565(7) 7 ?
La1 O1a 2.454(7) 4_565 ?
La1 O1a 2.454(7) 2_655 ?
La1 O1a 2.454(7) . ?
La1 O1a 2.454(7) 5_655 ?
La1 O1a 2.454(7) 6_665 ?
La1 O1a 2.454(7) 7 ?
La1 O1a 2.454(7) 3_565 ?
La1 O1a 2.454(7) 8_665 ?
S1 C1 1.766(10) . ?
N1 C3 1.518(10) 9_576 ?
N1 C3 1.518(10) 11_666 ?
N1 C3 1.518(10) 6_575 ?
N1 C3 1.518(10) 14_556 ?
N1 C3 1.518(10) 3_465 ?
N1 C3 1.518(10) 10_466 ?
N1 C3 1.518(10) 2_665 ?
N1 C3 1.518(10) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C2 C1 1.516(8) . ?
C1 O1 1.222(9) . ?
C1 O1a 1.373(10) . ?
C1 S1a 1.605(10) . ?
C4 C3 1.606(13) . ?
C4 C3 1.606(13) 14_556 ?
C4 H4a 0.96(2) . ?
C4 H4b 0.95(2) . ?
C4 H4c 0.96(2) . ?
C4 H4c 0.96(2) 14_556 ?
C3 C3 1.725(15) 3_465 ?
C3 C3 1.725(15) 2_665 ?
C3 C3 1.81(2) 14_556 ?
C3 H3 1.15(6) 3_465 ?
C3 H3 1.12(6) . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 173.1(4) 6_665 . ?
S1 Pt1 S1 89.8 2_655 6_665 ?
S1 Pt1 S1 89.8 2_655 . ?
S1 Pt1 S1 89.8 3_565 . ?
S1 Pt1 S1 89.8 3_565 6_665 ?
S1 Pt1 S1 173.1(4) 2_655 3_565 ?
S1a Pt1 S1a 179.0(4) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 179.0(4) 2_655 3_565 ?
O1 La1 O1 75.63(15) 6_665 2_655 ?
O1 La1 O1 165.0(3) 5_655 2_655 ?
O1 La1 O1 75.63(14) 8_665 5_655 ?
O1 La1 O1 91.4(3) 6_665 5_655 ?
O1 La1 O1 118.1(3) 6_665 4_565 ?
O1 La1 O1 165.0(3) 7 . ?
O1 La1 O1 120.2(3) 8_665 7 ?
O1 La1 O1 118.1(3) 7 3_565 ?
O1 La1 O1 62.0(3) 5_655 3_565 ?
O1 La1 O1 62.0(3) 7 6_665 ?
O1 La1 O1 120.2(3) 6_665 . ?
O1 La1 O1 118.1(3) 8_665 2_655 ?
O1 La1 O1 75.63(14) 6_665 3_565 ?
O1 La1 O1 91.4(3) . 4_565 ?
O1 La1 O1 75.63(14) 7 4_565 ?
O1 La1 O1 62.0(3) 2_655 4_565 ?
O1 La1 O1 91.4(3) 7 2_655 ?
O1 La1 O1 75.63(15) 2_655 . ?
O1 La1 O1 75.63(15) 7 5_655 ?
O1 La1 O1 165.0(3) 3_565 4_565 ?
O1 La1 O1 62.0(3) 8_665 . ?
O1 La1 O1 75.63(14) 3_565 . ?
O1 La1 O1 91.4(3) 8_665 3_565 ?
O1 La1 O1 120.2(3) 3_565 2_655 ?
O1 La1 O1 165.0(3) 8_665 6_665 ?
O1 La1 O1 120.2(3) 5_655 4_565 ?
O1 La1 O1 118.1(3) 5_655 . ?
O1 La1 O1 75.63(15) 8_665 4_565 ?
O1a La1 O1a 57.0(4) . 4_565 ?
O1a La1 O1a 116.5(4) 7 . ?
O1a La1 O1a 57.0(4) 8_665 3_565 ?
O1a La1 O1a 88.5(3) 2_655 4_565 ?
O1a La1 O1a 88.5(3) 7 6_665 ?
O1a La1 O1a 77.88(15) 2_655 . ?
O1a La1 O1a 57.0(4) 6_665 5_655 ?
O1a La1 O1a 116.5(4) 3_565 4_565 ?
O1a La1 O1a 164.6(3) 7 3_565 ?
O1a La1 O1a 77.88(15) 3_565 . ?
O1a La1 O1a 88.5(3) 8_665 . ?
O1a La1 O1a 125.5(4) 3_565 2_655 ?
O1a La1 O1a 116.5(4) 8_665 6_665 ?
O1a La1 O1a 125.5(4) 5_655 4_565 ?
O1a La1 O1a 77.88(15) 7 4_565 ?
O1a La1 O1a 164.6(3) 5_655 . ?
O1a La1 O1a 57.0(4) 7 2_655 ?
O1a La1 O1a 116.5(4) 5_655 2_655 ?
O1a La1 O1a 77.88(15) 7 5_655 ?
O1a La1 O1a 88.5(3) 5_655 3_565 ?
O1a La1 O1a 77.88(15) 8_665 4_565 ?
O1a La1 O1a 164.6(3) 6_665 4_565 ?
O1a La1 O1a 164.6(3) 8_665 2_655 ?
O1a La1 O1a 125.5(4) 6_665 . ?
O1a La1 O1a 77.88(15) 8_665 5_655 ?
O1a La1 O1a 77.88(15) 6_665 2_655 ?
O1a La1 O1a 77.88(15) 6_665 3_565 ?
O1a La1 O1a 125.5(4) 8_665 7 ?
C1 S1 Pt1 103.8(4) . . ?
C3 N1 C3 110.7(4) 11_666 6_575 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 107.0(8) 6_575 . ?
C3 N1 C3 69.3(4) 11_666 14_556 ?
C3 N1 C3 69.3(4) 3_465 . ?
C3 N1 C3 110.7(4) 14_556 2_665 ?
C3 N1 C3 69.3(4) 3_465 6_575 ?
C3 N1 C3 73.0(8) 11_666 2_665 ?
C3 N1 C3 69.3(4) 2_665 . ?
C3 N1 C3 110.7(4) 10_466 6_575 ?
C3 N1 C3 69.3(4) 2_665 6_575 ?
C3 N1 C3 69.3(4) 10_466 14_556 ?
C3 N1 C3 107.0(8) 2_665 3_465 ?
C3 N1 C3 107.0(8) 14_556 9_576 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 73.0(8) 9_576 6_575 ?
C3 N1 C3 69.3(4) 11_666 9_576 ?
C3 N1 C3 110.7(4) 9_576 3_465 ?
C3 N1 C3 110.7(4) 10_466 . ?
C3 N1 C3 110.7(4) 9_576 2_665 ?
C3 N1 C3 73.0(8) 10_466 3_465 ?
C3 N1 C3 73.0(8) 14_556 . ?
C3 N1 C3 69.3(4) 10_466 9_576 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 107.0(8) 10_466 11_666 ?
C3 N1 C3 110.7(4) 14_556 3_465 ?
C3 N1 C3 110.7(4) 11_666 . ?
H2b C2 H2a 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 C2 H2a 109.5 . . ?
C1 C2 H2b 109.5 . . ?
C1 C2 H2c 109.5 . . ?
O1 C1 S1 123.7(6) . . ?
S1a C1 O1a 124.4(6) . . ?
C3 C4 C3 68.4(8) 14_556 . ?
H4a C4 C3 95(8) . . ?
H4a C4 C3 95(8) . 14_556 ?
H4b C4 C3 99(6) . . ?
H4b C4 C3 99(6) . 14_556 ?
H4b C4 H4a 163(12) . . ?
H4c C4 C3 90(6) 14_556 14_556 ?
H4c C4 C3 158(7) 14_556 . ?
H4c C4 C3 90(6) . . ?
H4c C4 C3 158(7) . 14_556 ?
H4c C4 H4a 85(8) 14_556 . ?
H4c C4 H4a 85(8) . . ?
H4c C4 H4b 85(7) . . ?
H4c C4 H4b 85(7) 14_556 . ?
H4c C4 H4c 112(12) 14_556 . ?
C1 O1 La1 138.1(6) . 4_565 ?
C4 C3 N1 109.3(7) . . ?
C3 C3 N1 53.5(4) 14_556 . ?
C3 C3 N1 55.4(2) 2_665 . ?
C3 C3 N1 55.4(2) 3_465 . ?
C3 C3 C4 126.5(8) 2_665 . ?
C3 C3 C4 125.1(8) 3_465 . ?
C3 C3 C4 55.8(4) 14_556 . ?
H3 C3 N1 95(3) 3_465 . ?
H3 C3 N1 96(3) . . ?
H3 C3 C4 117(3) 3_465 . ?
H3 C3 C4 118(3) . . ?
H3 C3 C3 116(3) 3_465 2_665 ?
H3 C3 C3 41(3) . 2_665 ?
C1 O1a La1 135.9(6) . 4_565 ?
C1 S1a Pt1 109.5(4) . . ?

_olex2_date_sample_data_collection 06.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0015
C4 H4b 1 0.9600 0.0200 0.0065
C4 H4c 1 0.9600 0.0200 0.0010
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Lu
_database_code_depnum_ccdc_archive 'CCDC 1526317'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Lu O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Lu N O8 Pt2 S8'
_chemical_formula_weight         1296.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Lu -0.31141 6.23834 28.94760 15.22080 15.10000 3.71601 1.90182 9.98519 0.26103
84.32980 7.9762802124
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5697(3)
_cell_length_b                   8.5697(3)
_cell_length_c                   25.5067(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1873.21(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.86
_exptl_absorpt_coefficient_mu    10.551
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8320.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2981
_exptl_crystal_description       plate
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34697
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                969
_reflns_number_total             1158
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.3848
_refine_diff_density_min         -0.7257
_refine_diff_density_rms         0.1895
_refine_ls_d_res_high            0.7607
_refine_ls_d_res_low             8.5697
_refine_ls_goodness_of_fit_ref   1.1172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.1157
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+3.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0396
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) C3(0.5) O1(0.5) O1a(0.5) S1a(0.5) H4a(0.41) H4b(0.68)
 H4c(0.41)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.395723(7) 0.01354(7) Uani 1.000000 4 S T P .
Lu1 Lu 0.5 0.5 0.25 0.01259(8) Uani 1.000000 8 S T P .
S1 S 0.2422(6) 0.5774(4) 0.3982(2) 0.0185(7) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.0105(11) Uani 1.000000 8 S T P .
C1 C 0.2046(3) 0.6267(3) 0.33227(11) 0.0182(6) Uani 1.000000 1 . . . .
C2 C 0.0488(4) 0.7024(4) 0.32181(13) 0.0253(7) Uani 1.000000 1 . . . .
H2a H -0.0121(12) 0.6365(14) 0.2980(7) 0.0380(11) Uiso 1.000000 1 GR . . .
H2b H -0.0079(12) 0.715(3) 0.35492(17) 0.0380(11) Uiso 1.000000 1 GR . . .
H2c H 0.0651(4) 0.8050(13) 0.3057(9) 0.0380(11) Uiso 1.000000 1 GR . . .
C4 C 0.2888(5) 0.9308(7) 0.5 0.0361(13) Uani 1.000000 2 DS T P .
C3 C 0.1391(6) 0.9679(6) 0.4644(2) 0.0132(11) Uani 0.500000 1 . . . .
O1 O 0.3009(6) 0.6256(5) 0.2980(2) 0.0166(11) Uani 0.500000 1 . . . 1
O1a O 0.2720(6) 0.5556(6) 0.2929(2) 0.0171(10) Uani 0.500000 1 . . . 2
S1a S 0.2612(6) 0.6236(4) 0.3934(2) 0.0181(7) Uani 0.500000 1 . . . 2
H4a H 0.338(7) 1.030(4) 0.5 0.05(2) Uiso 0.820000 2 DS T P .
H3 H 0.089(4) 0.868(4) 0.4450(15) 0.041(11) Uiso 1.000000 1 . . . .
H4b H 0.355(5) 0.918(7) 0.4705(14) 0.046(17) Uiso 0.680000 1 D . . .
H4c H 0.274(8) 0.821(3) 0.5 0.05(2) Uiso 0.820000 2 DS T P .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.308(5) . ?
Pt1 S1 2.308(5) 2_655 ?
Pt1 S1 2.308(5) 3_565 ?
Pt1 S1 2.308(5) 6_665 ?
Pt1 S1a 2.305(5) . ?
Pt1 S1a 2.305(5) 3_565 ?
Pt1 S1a 2.305(5) 6_665 ?
Pt1 S1a 2.305(5) 2_655 ?
Lu1 O1 2.360(5) 6_665 ?
Lu1 O1 2.360(5) . ?
Lu1 O1 2.360(5) 4_565 ?
Lu1 O1 2.360(5) 3_565 ?
Lu1 O1 2.360(5) 7 ?
Lu1 O1 2.360(5) 2_655 ?
Lu1 O1 2.360(5) 5_655 ?
Lu1 O1 2.360(5) 8_665 ?
Lu1 O1a 2.290(5) 2_655 ?
Lu1 O1a 2.290(5) 7 ?
Lu1 O1a 2.290(5) . ?
Lu1 O1a 2.290(5) 6_665 ?
Lu1 O1a 2.290(5) 4_565 ?
Lu1 O1a 2.290(5) 5_655 ?
Lu1 O1a 2.290(5) 3_565 ?
Lu1 O1a 2.290(5) 8_665 ?
S1 C1 1.763(6) . ?
N1 C3 1.524(5) 9_576 ?
N1 C3 1.524(5) 11_666 ?
N1 C3 1.524(5) 6_575 ?
N1 C3 1.524(5) 14_556 ?
N1 C3 1.524(5) 3_465 ?
N1 C3 1.524(5) 10_466 ?
N1 C3 1.524(5) 2_665 ?
N1 C3 1.524(5) . ?
C1 C2 1.509(4) . ?
C1 O1 1.202(6) . ?
C1 O1a 1.308(6) . ?
C1 S1a 1.632(6) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 C3 1.604(6) . ?
C4 C3 1.604(6) 14_556 ?
C4 H4a 0.947(19) . ?
C4 H4b 0.946(19) 14_556 ?
C4 H4b 0.946(19) . ?
C4 H4c 0.946(19) . ?
C3 C3 1.819(11) 14_556 ?
C3 C3 1.730(7) 3_465 ?
C3 C3 1.730(7) 2_665 ?
C3 H3 1.07(4) . ?
C3 H3 1.15(4) 2_665 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 176.9(3) 6_665 . ?
S1 Pt1 S1 90.0 2_655 6_665 ?
S1 Pt1 S1 90.0 2_655 . ?
S1 Pt1 S1 90.0 3_565 . ?
S1 Pt1 S1 90.0 3_565 6_665 ?
S1 Pt1 S1 176.9(3) 2_655 3_565 ?
S1a Pt1 S1a 177.0(3) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 177.0(3) 2_655 3_565 ?
O1 Lu1 O1 74.39(12) 6_665 2_655 ?
O1 Lu1 O1 158.2(2) 5_655 2_655 ?
O1 Lu1 O1 74.39(12) 8_665 5_655 ?
O1 Lu1 O1 87.4(3) 6_665 5_655 ?
O1 Lu1 O1 125.7(2) 6_665 4_565 ?
O1 Lu1 O1 158.2(2) 7 . ?
O1 Lu1 O1 117.5(3) 8_665 7 ?
O1 Lu1 O1 125.7(2) 7 3_565 ?
O1 Lu1 O1 67.0(3) 5_655 3_565 ?
O1 Lu1 O1 67.0(3) 7 6_665 ?
O1 Lu1 O1 117.5(3) 6_665 . ?
O1 Lu1 O1 125.7(2) 8_665 2_655 ?
O1 Lu1 O1 74.39(12) 6_665 3_565 ?
O1 Lu1 O1 87.4(3) . 4_565 ?
O1 Lu1 O1 74.39(12) 7 4_565 ?
O1 Lu1 O1 67.0(3) 2_655 4_565 ?
O1 Lu1 O1 87.4(3) 7 2_655 ?
O1 Lu1 O1 74.39(12) 2_655 . ?
O1 Lu1 O1 74.39(12) 7 5_655 ?
O1 Lu1 O1 158.2(2) 3_565 4_565 ?
O1 Lu1 O1 67.0(3) 8_665 . ?
O1 Lu1 O1 74.39(12) 3_565 . ?
O1 Lu1 O1 87.4(3) 8_665 3_565 ?
O1 Lu1 O1 117.5(3) 3_565 2_655 ?
O1 Lu1 O1 158.2(2) 8_665 6_665 ?
O1 Lu1 O1 117.5(3) 5_655 4_565 ?
O1 Lu1 O1 125.7(2) 5_655 . ?
O1 Lu1 O1 74.39(12) 8_665 4_565 ?
O1a Lu1 O1a 62.9(3) . 4_565 ?
O1a Lu1 O1a 125.7(2) 7 . ?
O1a Lu1 O1a 62.9(3) 8_665 3_565 ?
O1a Lu1 O1a 82.8(3) 2_655 4_565 ?
O1a Lu1 O1a 82.8(3) 7 6_665 ?
O1a Lu1 O1a 76.78(11) 2_655 . ?
O1a Lu1 O1a 62.9(3) 6_665 5_655 ?
O1a Lu1 O1a 125.7(2) 3_565 4_565 ?
O1a Lu1 O1a 156.0(3) 7 3_565 ?
O1a Lu1 O1a 76.78(11) 3_565 . ?
O1a Lu1 O1a 82.8(3) 8_665 . ?
O1a Lu1 O1a 122.9(3) 3_565 2_655 ?
O1a Lu1 O1a 125.7(2) 8_665 6_665 ?
O1a Lu1 O1a 122.9(3) 5_655 4_565 ?
O1a Lu1 O1a 76.78(11) 7 4_565 ?
O1a Lu1 O1a 156.0(3) 5_655 . ?
O1a Lu1 O1a 62.9(3) 7 2_655 ?
O1a Lu1 O1a 125.7(2) 5_655 2_655 ?
O1a Lu1 O1a 76.78(11) 7 5_655 ?
O1a Lu1 O1a 82.8(3) 5_655 3_565 ?
O1a Lu1 O1a 76.78(11) 8_665 4_565 ?
O1a Lu1 O1a 156.0(3) 6_665 4_565 ?
O1a Lu1 O1a 156.0(3) 8_665 2_655 ?
O1a Lu1 O1a 122.9(3) 6_665 . ?
O1a Lu1 O1a 76.78(11) 8_665 5_655 ?
O1a Lu1 O1a 76.78(11) 6_665 2_655 ?
O1a Lu1 O1a 76.78(11) 6_665 3_565 ?
O1a Lu1 O1a 122.9(3) 8_665 7 ?
C1 S1 Pt1 102.6(2) . . ?
C3 N1 C3 110.8(2) 11_666 6_575 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 106.8(4) 6_575 . ?
C3 N1 C3 69.2(2) 11_666 14_556 ?
C3 N1 C3 69.2(2) 3_465 . ?
C3 N1 C3 110.8(2) 14_556 2_665 ?
C3 N1 C3 69.2(2) 3_465 6_575 ?
C3 N1 C3 73.2(4) 11_666 2_665 ?
C3 N1 C3 69.2(2) 2_665 . ?
C3 N1 C3 110.8(2) 10_466 6_575 ?
C3 N1 C3 69.2(2) 2_665 6_575 ?
C3 N1 C3 69.2(2) 10_466 14_556 ?
C3 N1 C3 106.8(4) 2_665 3_465 ?
C3 N1 C3 106.8(4) 14_556 9_576 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 73.2(4) 9_576 6_575 ?
C3 N1 C3 69.2(2) 11_666 9_576 ?
C3 N1 C3 110.8(2) 9_576 3_465 ?
C3 N1 C3 110.8(2) 10_466 . ?
C3 N1 C3 110.8(2) 9_576 2_665 ?
C3 N1 C3 73.2(4) 10_466 3_465 ?
C3 N1 C3 73.2(4) 14_556 . ?
C3 N1 C3 69.2(2) 10_466 9_576 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 106.8(4) 10_466 11_666 ?
C3 N1 C3 110.8(2) 14_556 3_465 ?
C3 N1 C3 110.8(2) 11_666 . ?
O1 C1 S1 124.5(4) . . ?
S1a C1 O1a 126.4(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 C4 C3 69.0(4) 14_556 . ?
H4a C4 C3 100(4) . . ?
H4a C4 C3 100(4) . 14_556 ?
H4b C4 C3 93(3) . . ?
H4b C4 C3 93(3) 14_556 14_556 ?
H4b C4 C3 162(3) . 14_556 ?
H4b C4 C3 162(3) 14_556 . ?
H4b C4 H4a 81(4) 14_556 . ?
H4b C4 H4a 81(4) . . ?
H4b C4 H4b 105(6) 14_556 . ?
H4c C4 C3 95(4) . . ?
H4c C4 C3 95(4) . 14_556 ?
H4c C4 H4a 161(6) . . ?
H4c C4 H4b 88(4) . 14_556 ?
H4c C4 H4b 88(4) . . ?
C4 C3 N1 108.9(3) . . ?
C3 C3 N1 53.4(2) 14_556 . ?
C3 C3 N1 55.42(9) 3_465 . ?
C3 C3 N1 55.42(9) 2_665 . ?
C3 C3 C4 126.3(4) 2_665 . ?
C3 C3 C4 55.5(2) 14_556 . ?
C3 C3 C4 125.0(4) 3_465 . ?
H3 C3 N1 92.9(19) 2_665 . ?
H3 C3 N1 96(2) . . ?
H3 C3 C4 115(2) . . ?
H3 C3 C4 118(2) 2_665 . ?
H3 C3 C3 118(2) . 2_665 ?
H3 C3 C3 37.5(19) 2_665 2_665 ?
C1 O1 Lu1 151.3(4) . 4_565 ?
C1 O1a Lu1 147.2(4) . 4_565 ?
C1 S1a Pt1 107.2(3) . . ?

_olex2_date_sample_data_collection 06.05.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0132
C4 H4b 1 0.9600 0.0200 0.0137
C4 H4c 1 0.9600 0.0200 0.0142
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Nd
_database_code_depnum_ccdc_archive 'CCDC 1526318'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1Nd                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.05 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Nd O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 N Nd O8 Pt2 S8'
_chemical_formula_weight         1265.54
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Nd -0.03794 3.14107 22.68450 19.68470 12.77400 2.85137 2.66248 0.21063 15.88500
137.90300 1.98485994339
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6502(3)
_cell_length_b                   8.6502(3)
_cell_length_c                   25.3992(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1900.52(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.85
_exptl_absorpt_coefficient_mu    9.168
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.7806.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2113
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31013
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1029
_reflns_number_total             1226
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.0060
_refine_diff_density_min         -0.6586
_refine_diff_density_rms         0.1691
_refine_ls_d_res_high            0.7504
_refine_ls_d_res_low             8.6502
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1226
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0166
_refine_ls_restrained_S_all      1.0311
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²+1.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0671
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4a(0.4675) H4b(0.39)
 H4c(0.6425)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.394816(8) 0.01302(11) Uani 1.000000 4 S T P .
Nd1 Nd 0.5 0.5 0.25 0.01115(13) Uani 1.000000 8 S T P .
S1 S 0.4254(3) 0.7563(4) 0.39883(14) 0.0174(6) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.0113(13) Uani 1.000000 8 S T P .
C1 C 0.3719(4) 0.8006(3) 0.33430(12) 0.0262(6) Uani 1.000000 1 . . . .
C2 C 0.2977(4) 0.9554(4) 0.32542(13) 0.0286(7) Uani 1.000000 1 . . . .
H2a H 0.295(3) 1.0131(13) 0.3586(3) 0.0429(11) Uiso 1.000000 1 GR . . .
H2b H 0.3573(18) 1.0134(13) 0.2992(8) 0.0429(11) Uiso 1.000000 1 GR . . .
H2c H 0.1918(11) 0.9407(4) 0.3126(10) 0.0429(11) Uiso 1.000000 1 GR . . .
C4 C 0.2884(5) 1.0662(6) 0.5 0.0361(12) Uani 1.000000 2 DS T P .
O1 O 0.3558(5) 0.7036(4) 0.29960(14) 0.0163(8) Uani 0.500000 1 . . . 1
C3 C 0.1380(5) 1.0311(6) 0.4646(2) 0.0131(9) Uani 0.500000 1 . . . .
O1a O 0.4575(5) 0.7432(4) 0.29398(14) 0.0153(7) Uani 0.500000 1 . . . 2
S1a S 0.3736(3) 0.7360(4) 0.39386(14) 0.0165(5) Uani 0.500000 1 . . . 2
H3 H 0.137(5) 0.910(5) 0.4432(17) 0.049(12) Uiso 1.000000 1 . . . .
H4a H 0.270(7) 1.175(3) 0.5 0.060(18) Uiso 0.935000 2 DS T P .
H4b H 0.333(9) 0.965(4) 0.5 0.06(3) Uiso 0.780000 2 DS T P .
H4c H 0.351(6) 1.091(7) 0.4701(17) 0.07(2) Uiso 0.642500 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.311(4) . ?
Pt1 S1 2.311(4) 3_565 ?
Pt1 S1 2.311(4) 6_665 ?
Pt1 S1 2.311(4) 2_655 ?
Pt1 S1a 2.316(3) . ?
Pt1 S1a 2.316(3) 2_655 ?
Pt1 S1a 2.316(3) 3_565 ?
Pt1 S1a 2.316(3) 6_665 ?
Nd1 O1 2.499(3) 8_665 ?
Nd1 O1 2.499(3) 2_655 ?
Nd1 O1 2.499(3) 5_655 ?
Nd1 O1 2.499(3) 6_665 ?
Nd1 O1 2.499(3) 3_565 ?
Nd1 O1 2.499(3) 4_565 ?
Nd1 O1 2.499(3) . ?
Nd1 O1 2.499(3) 7 ?
Nd1 O1a 2.410(3) 4_565 ?
Nd1 O1a 2.410(3) 2_655 ?
Nd1 O1a 2.410(3) . ?
Nd1 O1a 2.410(3) 5_655 ?
Nd1 O1a 2.410(3) 6_665 ?
Nd1 O1a 2.410(3) 7 ?
Nd1 O1a 2.410(3) 3_565 ?
Nd1 O1a 2.410(3) 8_665 ?
S1 C1 1.746(5) . ?
N1 C3 1.519(5) 9_576 ?
N1 C3 1.519(5) 11_666 ?
N1 C3 1.519(5) . ?
N1 C3 1.519(5) 14_556 ?
N1 C3 1.519(5) 6_575 ?
N1 C3 1.519(5) 10_466 ?
N1 C3 1.519(5) 2_665 ?
N1 C3 1.519(5) 3_465 ?
C1 C2 1.502(4) . ?
C1 O1 1.225(5) . ?
C1 O1a 1.358(5) . ?
C1 S1a 1.613(5) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 C3 1.611(6) . ?
C4 C3 1.611(6) 14_556 ?
C4 H4a 0.953(19) . ?
C4 H4b 0.956(19) . ?
C4 H4c 0.956(19) . ?
C4 H4c 0.956(19) 14_556 ?
C3 C3 1.799(11) 14_556 ?
C3 C3 1.731(7) 2_665 ?
C3 C3 1.731(6) 3_465 ?
C3 H3 1.15(4) 2_665 ?
C3 H3 1.18(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
_geom_angle_publ_flag
S1 Pt1 S1 174.94(18) 6_665 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1 Pt1 S1 174.94(18) 2_655 3_565 ?
S1a Pt1 S1a 178.80(18) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 178.80(18) 2_655 3_565 ?
O1 Nd1 O1 75.28(7) 6_665 2_655 ?
O1 Nd1 O1 163.27(19) 5_655 2_655 ?
O1 Nd1 O1 75.28(10) 8_665 5_655 ?
O1 Nd1 O1 120.13(19) 6_665 5_655 ?
O1 Nd1 O1 90.37(18) 6_665 4_565 ?
O1 Nd1 O1 163.27(19) 7 . ?
O1 Nd1 O1 119.45(17) 8_665 7 ?
O1 Nd1 O1 90.37(18) 7 3_565 ?
O1 Nd1 O1 63.30(18) 5_655 3_565 ?
O1 Nd1 O1 63.30(18) 7 6_665 ?
O1 Nd1 O1 119.45(17) 6_665 . ?
O1 Nd1 O1 90.37(18) 8_665 2_655 ?
O1 Nd1 O1 75.28(10) 6_665 3_565 ?
O1 Nd1 O1 120.13(19) . 4_565 ?
O1 Nd1 O1 75.28(10) 7 4_565 ?
O1 Nd1 O1 63.30(18) 2_655 4_565 ?
O1 Nd1 O1 120.13(19) 7 2_655 ?
O1 Nd1 O1 75.28(7) 2_655 . ?
O1 Nd1 O1 75.28(7) 7 5_655 ?
O1 Nd1 O1 163.27(19) 3_565 4_565 ?
O1 Nd1 O1 63.30(18) 8_665 . ?
O1 Nd1 O1 75.28(10) 3_565 . ?
O1 Nd1 O1 120.13(19) 8_665 3_565 ?
O1 Nd1 O1 119.45(17) 3_565 2_655 ?
O1 Nd1 O1 163.27(19) 8_665 6_665 ?
O1 Nd1 O1 119.45(17) 5_655 4_565 ?
O1 Nd1 O1 90.37(18) 5_655 . ?
O1 Nd1 O1 75.28(7) 8_665 4_565 ?
O1a Nd1 O1a 162.5(2) . 4_565 ?
O1a Nd1 O1a 118.75(19) 7 . ?
O1a Nd1 O1a 162.5(2) 8_665 3_565 ?
O1a Nd1 O1a 87.07(19) 2_655 4_565 ?
O1a Nd1 O1a 87.07(19) 7 6_665 ?
O1a Nd1 O1a 77.59(7) 2_655 . ?
O1a Nd1 O1a 162.5(2) 6_665 5_655 ?
O1a Nd1 O1a 118.75(19) 3_565 4_565 ?
O1a Nd1 O1a 58.41(17) 7 3_565 ?
O1a Nd1 O1a 77.59(8) 3_565 . ?
O1a Nd1 O1a 87.07(19) 8_665 . ?
O1a Nd1 O1a 124.77(17) 3_565 2_655 ?
O1a Nd1 O1a 118.75(19) 8_665 6_665 ?
O1a Nd1 O1a 124.77(17) 5_655 4_565 ?
O1a Nd1 O1a 77.59(8) 7 4_565 ?
O1a Nd1 O1a 58.41(17) 5_655 . ?
O1a Nd1 O1a 162.5(2) 7 2_655 ?
O1a Nd1 O1a 118.75(19) 5_655 2_655 ?
O1a Nd1 O1a 77.59(7) 7 5_655 ?
O1a Nd1 O1a 87.07(19) 5_655 3_565 ?
O1a Nd1 O1a 77.59(7) 8_665 4_565 ?
O1a Nd1 O1a 58.41(17) 6_665 4_565 ?
O1a Nd1 O1a 58.41(17) 8_665 2_655 ?
O1a Nd1 O1a 124.77(17) 6_665 . ?
O1a Nd1 O1a 77.59(8) 8_665 5_655 ?
O1a Nd1 O1a 77.59(7) 6_665 2_655 ?
O1a Nd1 O1a 77.59(8) 6_665 3_565 ?
O1a Nd1 O1a 124.77(17) 8_665 7 ?
C1 S1 Pt1 104.07(18) . . ?
C3 N1 C3 110.5(2) 11_666 . ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 69.5(2) . 3_465 ?
C3 N1 C3 69.5(2) 11_666 14_556 ?
C3 N1 C3 69.5(2) 6_575 3_465 ?
C3 N1 C3 110.5(2) 14_556 2_665 ?
C3 N1 C3 107.4(4) 6_575 . ?
C3 N1 C3 72.6(4) 11_666 2_665 ?
C3 N1 C3 107.4(4) 2_665 3_465 ?
C3 N1 C3 110.5(2) 10_466 . ?
C3 N1 C3 69.5(2) 2_665 . ?
C3 N1 C3 69.5(2) 10_466 14_556 ?
C3 N1 C3 69.5(2) 2_665 6_575 ?
C3 N1 C3 107.4(4) 14_556 9_576 ?
C3 N1 C3 110.5(2) 9_576 3_465 ?
C3 N1 C3 110.5(2) 11_666 6_575 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 69.5(2) 11_666 9_576 ?
C3 N1 C3 72.6(4) 9_576 6_575 ?
C3 N1 C3 72.6(4) 10_466 3_465 ?
C3 N1 C3 110.5(2) 9_576 2_665 ?
C3 N1 C3 110.5(2) 10_466 6_575 ?
C3 N1 C3 110.5(2) 14_556 3_465 ?
C3 N1 C3 69.5(2) 10_466 9_576 ?
C3 N1 C3 72.6(4) 14_556 . ?
C3 N1 C3 107.4(4) 10_466 11_666 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 180.0 11_666 3_465 ?
O1 C1 S1 123.7(3) . . ?
S1a C1 O1a 125.2(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 C4 C3 67.9(4) 14_556 . ?
H4a C4 C3 93(3) . . ?
H4a C4 C3 93(3) . 14_556 ?
H4b C4 C3 99(4) . . ?
H4b C4 C3 99(4) . 14_556 ?
H4b C4 H4a 166(6) . . ?
H4c C4 C3 93(4) 14_556 14_556 ?
H4c C4 C3 161(4) 14_556 . ?
H4c C4 C3 93(4) . . ?
H4c C4 C3 161(4) . 14_556 ?
H4c C4 H4a 83(4) 14_556 . ?
H4c C4 H4a 83(4) . . ?
H4c C4 H4b 88(5) . . ?
H4c C4 H4b 88(5) 14_556 . ?
H4c C4 H4c 105(8) 14_556 . ?
C1 O1 Nd1 142.1(3) . 4_565 ?
C4 C3 N1 109.7(3) . 2_665 ?
C3 C3 N1 53.7(2) 14_556 2_665 ?
C3 C3 N1 55.27(4) 3_465 2_665 ?
C3 C3 N1 55.3 2_665 2_665 ?
C3 C3 C4 126.2(4) 3_465 . ?
C3 C3 C4 125.6(4) 2_665 . ?
C3 C3 C4 56.0(2) 14_556 . ?
H3 C3 N1 96(2) . 2_665 ?
H3 C3 N1 98(2) 2_665 2_665 ?
H3 C3 C4 115(2) . . ?
H3 C3 C4 114(2) 2_665 . ?
H3 C3 C3 41(2) . 3_465 ?
H3 C3 C3 119(2) 2_665 3_465 ?
C1 O1a Nd1 138.8(3) . 4_565 ?
C1 S1a Pt1 108.6(2) . . ?

_olex2_date_sample_data_collection 04.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0073
C4 H4b 1 0.9600 0.0200 0.0041
C4 H4c 1 0.9600 0.0200 0.0038
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Pr
_database_code_depnum_ccdc_archive 'CCDC 1526319'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1Pr                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.32 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pr Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pr Pt2 S8'
_chemical_formula_weight         1262.21
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Pr -0.09076 2.91177 22.04400 19.66970 12.38560 2.82428 2.77393 0.22209 16.76690
143.64400 2.05830001831
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6615(4)
_cell_length_b                   8.6615(4)
_cell_length_c                   25.4130(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1906.52(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.85
_exptl_absorpt_coefficient_mu    9.055
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0931 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.8572.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.1986
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29993
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1011
_reflns_number_total             1227
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.3840
_refine_diff_density_min         -0.5966
_refine_diff_density_rms         0.1680
_refine_ls_d_res_high            0.7504
_refine_ls_d_res_low             8.6615
_refine_ls_goodness_of_fit_ref   1.0796
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      1.0781
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²+2.0845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0329
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) H4a(0.71) O1a(0.5) S1a(0.5) H4b(0.43)
 H4c(0.36)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.394772(6) 0.01362(6) Uani 1.000000 4 S T P .
Pr1 Pr 0.5 0.5 0.25 0.01145(7) Uani 1.000000 8 S T P .
S1 S 0.7566(3) 0.5745(2) 0.39919(11) 0.0188(4) Uani 0.500000 1 . . . 1
N1 N 1.0 1.0 0.5 0.0104(9) Uani 1.000000 8 S T P .
C1 C 0.8011(3) 0.6281(3) 0.33455(10) 0.0265(6) Uani 1.000000 1 . . . .
C4 C 1.0650(5) 0.7120(4) 0.5 0.0358(10) Uani 1.000000 2 DS T P .
O1 O 0.7035(3) 0.6460(4) 0.29990(12) 0.0157(7) Uani 0.500000 1 . . . 1
C2 C 0.9565(3) 0.7018(3) 0.32563(11) 0.0292(6) Uani 1.000000 1 . . . .
H2a H 1.0147(9) 0.702(2) 0.3587(2) 0.0438(9) Uiso 1.000000 1 GR . . .
H2b H 1.0136(9) 0.6427(13) 0.2991(5) 0.0438(9) Uiso 1.000000 1 GR . . .
H2c H 0.9423(3) 0.8080(8) 0.3133(7) 0.0438(9) Uiso 1.000000 1 GR . . .
C3 C 1.0298(5) 0.8618(5) 0.46435(17) 0.0146(9) Uani 0.500000 1 . . . .
H4a H 1.073(5) 0.649(4) 0.4696(12) 0.051(14) Uiso 0.710000 1 D . . .
O1a O 0.7442(3) 0.5408(4) 0.29445(12) 0.0158(6) Uani 0.500000 1 . . . 2
S1a S 0.7349(3) 0.6260(2) 0.39384(11) 0.0166(4) Uani 0.500000 1 . . . 2
H3 H 0.912(3) 0.867(3) 0.4426(11) 0.035(8) Uiso 1.000000 1 . . . .
H4b H 1.172(2) 0.726(6) 0.5 0.051(16) Uiso 0.860000 2 DS T P .
H4c H 0.964(4) 0.670(7) 0.5 0.05(2) Uiso 0.720000 2 DS T P .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.317(3) 2_655 ?
Pt1 S1 2.317(3) 3_565 ?
Pt1 S1 2.317(3) 6_665 ?
Pt1 S1 2.317(3) . ?
Pt1 S1a 2.308(3) 2_655 ?
Pt1 S1a 2.308(3) 6_665 ?
Pt1 S1a 2.308(3) . ?
Pt1 S1a 2.308(3) 3_565 ?
Pr1 O1 2.513(3) 5_655 ?
Pr1 O1 2.513(3) . ?
Pr1 O1 2.513(3) 8_665 ?
Pr1 O1 2.513(3) 3_565 ?
Pr1 O1 2.513(3) 6_665 ?
Pr1 O1 2.513(3) 2_655 ?
Pr1 O1 2.513(3) 4_565 ?
Pr1 O1 2.513(3) 7 ?
Pr1 O1a 2.424(3) 2_655 ?
Pr1 O1a 2.424(3) 6_665 ?
Pr1 O1a 2.424(3) . ?
Pr1 O1a 2.424(3) 5_655 ?
Pr1 O1a 2.424(3) 8_665 ?
Pr1 O1a 2.424(3) 4_565 ?
Pr1 O1a 2.424(3) 3_565 ?
Pr1 O1a 2.424(3) 7 ?
S1 C1 1.750(4) . ?
N1 C3 1.524(4) 9_776 ?
N1 C3 1.524(4) 11_756 ?
N1 C3 1.524(4) 6_775 ?
N1 C3 1.524(4) 14_556 ?
N1 C3 1.524(4) 3_575 ?
N1 C3 1.524(4) 10_576 ?
N1 C3 1.524(4) 2_755 ?
N1 C3 1.524(4) . ?
C1 O1 1.231(4) . ?
C1 C2 1.507(3) . ?
C1 O1a 1.361(4) . ?
C1 S1a 1.612(4) . ?
C4 C3 1.611(5) 14_556 ?
C4 C3 1.611(5) . ?
C4 H4a 0.949(18) . ?
C4 H4a 0.949(18) 14_556 ?
C4 H4b 0.934(19) . ?
C4 H4c 0.947(19) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.732(6) 3_575 ?
C3 C3 1.732(6) 2_755 ?
C3 C3 1.812(9) 14_556 ?
C3 H3 1.14(3) 2_755 ?
C3 H3 1.16(3) . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 174.45(14) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 174.45(14) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 178.82(14) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 178.82(14) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Pr1 O1 63.16(14) 5_655 2_655 ?
O1 Pr1 O1 163.89(15) 4_565 2_655 ?
O1 Pr1 O1 75.25(7) 7 4_565 ?
O1 Pr1 O1 119.39(14) 5_655 4_565 ?
O1 Pr1 O1 75.25(6) 5_655 8_665 ?
O1 Pr1 O1 119.39(14) 6_665 . ?
O1 Pr1 O1 163.89(15) 7 6_665 ?
O1 Pr1 O1 75.25(7) 6_665 3_565 ?
O1 Pr1 O1 63.16(14) 4_565 3_565 ?
O1 Pr1 O1 90.91(15) 6_665 5_655 ?
O1 Pr1 O1 119.56(14) 5_655 . ?
O1 Pr1 O1 90.91(15) 7 2_655 ?
O1 Pr1 O1 163.89(15) 5_655 3_565 ?
O1 Pr1 O1 163.89(15) . 8_665 ?
O1 Pr1 O1 63.16(14) 6_665 8_665 ?
O1 Pr1 O1 119.56(14) 2_655 8_665 ?
O1 Pr1 O1 75.25(6) 6_665 2_655 ?
O1 Pr1 O1 75.25(6) 2_655 . ?
O1 Pr1 O1 119.56(14) 6_665 4_565 ?
O1 Pr1 O1 90.91(15) 3_565 8_665 ?
O1 Pr1 O1 63.16(14) 7 . ?
O1 Pr1 O1 75.25(7) 3_565 . ?
O1 Pr1 O1 119.56(14) 7 3_565 ?
O1 Pr1 O1 119.39(14) 3_565 2_655 ?
O1 Pr1 O1 75.25(6) 7 5_655 ?
O1 Pr1 O1 75.25(7) 4_565 8_665 ?
O1 Pr1 O1 90.91(15) 4_565 . ?
O1 Pr1 O1 119.39(14) 7 8_665 ?
O1a Pr1 O1a 118.15(15) . 8_665 ?
O1a Pr1 O1a 124.44(14) 6_665 . ?
O1a Pr1 O1a 163.23(15) 7 3_565 ?
O1a Pr1 O1a 163.23(15) 2_655 8_665 ?
O1a Pr1 O1a 58.46(14) 6_665 5_655 ?
O1a Pr1 O1a 77.45(6) 2_655 . ?
O1a Pr1 O1a 124.44(14) 5_655 4_565 ?
O1a Pr1 O1a 58.46(14) 3_565 8_665 ?
O1a Pr1 O1a 77.45(6) 6_665 3_565 ?
O1a Pr1 O1a 77.45(6) 3_565 . ?
O1a Pr1 O1a 87.86(15) 7 . ?
O1a Pr1 O1a 124.44(14) 3_565 2_655 ?
O1a Pr1 O1a 77.45(6) 7 5_655 ?
O1a Pr1 O1a 77.45(6) 4_565 8_665 ?
O1a Pr1 O1a 87.86(15) 6_665 8_665 ?
O1a Pr1 O1a 58.46(14) 4_565 . ?
O1a Pr1 O1a 77.45(6) 6_665 2_655 ?
O1a Pr1 O1a 118.15(15) 4_565 2_655 ?
O1a Pr1 O1a 163.23(15) 6_665 4_565 ?
O1a Pr1 O1a 87.86(15) 4_565 3_565 ?
O1a Pr1 O1a 124.44(14) 7 8_665 ?
O1a Pr1 O1a 77.45(6) 5_655 8_665 ?
O1a Pr1 O1a 58.46(14) 7 2_655 ?
O1a Pr1 O1a 163.23(15) 5_655 . ?
O1a Pr1 O1a 77.45(6) 7 4_565 ?
O1a Pr1 O1a 87.86(15) 5_655 2_655 ?
O1a Pr1 O1a 118.15(15) 5_655 3_565 ?
O1a Pr1 O1a 118.15(15) 7 6_665 ?
C1 S1 Pt1 103.87(14) . 3_565 ?
C3 N1 C3 110.71(17) 11_756 . ?
C3 N1 C3 180.0 10_576 2_755 ?
C3 N1 C3 107.0(3) 6_775 . ?
C3 N1 C3 69.29(17) 11_756 14_556 ?
C3 N1 C3 69.29(17) 3_575 . ?
C3 N1 C3 110.71(17) 14_556 2_755 ?
C3 N1 C3 69.29(17) 3_575 6_775 ?
C3 N1 C3 73.0(3) 11_756 2_755 ?
C3 N1 C3 69.29(17) 2_755 . ?
C3 N1 C3 110.71(17) 10_576 6_775 ?
C3 N1 C3 69.29(17) 2_755 6_775 ?
C3 N1 C3 69.29(17) 10_576 14_556 ?
C3 N1 C3 107.0(3) 2_755 3_575 ?
C3 N1 C3 107.0(3) 14_556 9_776 ?
C3 N1 C3 180.0 9_776 . ?
C3 N1 C3 180.0 11_756 3_575 ?
C3 N1 C3 73.0(3) 9_776 6_775 ?
C3 N1 C3 69.29(17) 11_756 9_776 ?
C3 N1 C3 110.71(17) 9_776 3_575 ?
C3 N1 C3 110.71(17) 10_576 . ?
C3 N1 C3 110.71(17) 9_776 2_755 ?
C3 N1 C3 73.0(3) 10_576 3_575 ?
C3 N1 C3 73.0(3) 14_556 . ?
C3 N1 C3 69.29(17) 10_576 9_776 ?
C3 N1 C3 180.0 14_556 6_775 ?
C3 N1 C3 107.0(3) 10_576 11_756 ?
C3 N1 C3 110.71(17) 14_556 3_575 ?
C3 N1 C3 110.71(17) 11_756 6_775 ?
O1 C1 S1 123.6(2) . . ?
S1a C1 O1a 124.3(2) . . ?
C3 C4 C3 68.4(3) 14_556 . ?
H4a C4 C3 91(3) . . ?
H4a C4 C3 91(3) 14_556 14_556 ?
H4a C4 C3 159(3) 14_556 . ?
H4a C4 C3 159(3) . 14_556 ?
H4a C4 H4a 109(5) 14_556 . ?
H4b C4 C3 95(3) . 14_556 ?
H4b C4 C3 95(3) . . ?
H4b C4 H4a 90(3) . 14_556 ?
H4b C4 H4a 90(3) . . ?
H4c C4 C3 98(3) . . ?
H4c C4 C3 98(3) . 14_556 ?
H4c C4 H4a 81(3) . 14_556 ?
H4c C4 H4a 81(3) . . ?
H4c C4 H4b 165(5) . . ?
C1 O1 Pr1 141.2(2) . 8_665 ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C4 C3 N1 109.3(3) . . ?
C3 C3 N1 53.51(17) 14_556 . ?
C3 C3 N1 55.35(7) 2_755 . ?
C3 C3 N1 55.35(7) 3_575 . ?
C3 C3 C4 125.0(3) 2_755 . ?
C3 C3 C4 126.5(3) 3_575 . ?
C3 C3 C4 55.78(16) 14_556 . ?
H3 C3 N1 96.0(14) . . ?
H3 C3 N1 97.1(15) 2_755 . ?
H3 C3 C4 117.6(15) . . ?
H3 C3 C4 115.5(15) 2_755 . ?
H3 C3 C3 116.4(15) . 2_755 ?
H3 C3 C3 41.7(15) 2_755 2_755 ?
C1 O1a Pr1 138.3(2) . 8_665 ?
C1 S1a Pt1 109.19(15) . 3_565 ?

_olex2_date_sample_data_collection 04.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0107
C4 H4b 1 0.9600 0.0200 0.0265
C4 H4c 1 0.9600 0.0200 0.0129
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Sm
_database_code_depnum_ccdc_archive 'CCDC 1526320'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1Sm                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.31 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Sm, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pt2 S8 Sm'
_chemical_formula_weight         1271.67
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Sm 0.07511 3.72796 24.00420 19.42580 13.43960 2.89604 2.47274 0.19645 14.39960
128.00700 2.20963001251
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6302(3)
_cell_length_b                   8.6302(3)
_cell_length_c                   25.4187(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1893.19(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    9.383
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0953 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.7956.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2306
_exptl_crystal_description       plate
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28103
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1020
_reflns_number_total             1221
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.3737
_refine_diff_density_min         -0.5943
_refine_diff_density_rms         0.1540
_refine_ls_d_res_high            0.7501
_refine_ls_d_res_low             8.6302
_refine_ls_goodness_of_fit_ref   1.0902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.0888
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²+1.9601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0321
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4a(0.57) H4b(0.49)
 H4c(0.44)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.395111(6) 0.01303(5) Uani 1.000000 4 S T P .
Sm1 Sm 0.5 0.5 0.25 0.01120(7) Uani 1.000000 8 S T P .
S1 S 0.7573(3) 0.5752(2) 0.39893(12) 0.0182(4) Uani 0.500000 1 . . . 1
N1 N 1.0 1.0 0.5 0.0105(9) Uani 1.000000 8 S T P .
C1 C 0.7998(3) 0.6276(3) 0.33385(10) 0.0231(5) Uani 1.000000 1 . . . .
C4 C 1.0672(5) 0.7111(4) 0.5 0.0362(10) Uani 1.000000 2 DS T P .
C2 C 0.9551(3) 0.7022(3) 0.32455(10) 0.0267(6) Uani 1.000000 1 . . . .
H2a H 1.0134(9) 0.7050(19) 0.35761(18) 0.0401(9) Uiso 1.000000 1 GR . . .
H2b H 1.0129(9) 0.6421(12) 0.2984(5) 0.0401(9) Uiso 1.000000 1 GR . . .
H2c H 0.9400(3) 0.8081(8) 0.3116(7) 0.0401(9) Uiso 1.000000 1 GR . . .
O1 O 0.7019(4) 0.6399(4) 0.29927(12) 0.0158(6) Uani 0.500000 1 . . . 1
C3 C 1.0311(5) 0.8610(5) 0.46441(16) 0.0133(9) Uani 0.500000 1 . . . .
O1a O 0.7395(3) 0.5452(4) 0.29391(12) 0.0151(6) Uani 0.500000 1 . . . 2
S1a S 0.7359(3) 0.6254(2) 0.39369(12) 0.0164(4) Uani 0.500000 1 . . . 2
H4a H 1.081(6) 0.649(5) 0.4692(14) 0.055(18) Uiso 0.570000 1 D . . .
H3 H 1.130(3) 0.910(3) 0.4429(11) 0.038(8) Uiso 1.000000 1 . . . .
H4b H 1.175(2) 0.726(5) 0.5 0.055(14) Uiso 0.980000 2 DS T P .
H4c H 0.968(3) 0.666(6) 0.5 0.053(16) Uiso 0.880000 2 DS T P .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.315(3) 2_655 ?
Pt1 S1 2.315(3) 3_565 ?
Pt1 S1 2.315(3) 6_665 ?
Pt1 S1 2.315(3) . ?
Pt1 S1a 2.306(3) 2_655 ?
Pt1 S1a 2.306(3) 6_665 ?
Pt1 S1a 2.306(3) . ?
Pt1 S1a 2.306(3) 3_565 ?
Sm1 O1 2.462(3) 5_655 ?
Sm1 O1 2.462(3) . ?
Sm1 O1 2.462(3) 8_665 ?
Sm1 O1 2.462(3) 3_565 ?
Sm1 O1 2.462(3) 6_665 ?
Sm1 O1 2.462(3) 2_655 ?
Sm1 O1 2.462(3) 4_565 ?
Sm1 O1 2.462(3) 7 ?
Sm1 O1a 2.381(3) 2_655 ?
Sm1 O1a 2.381(3) 6_665 ?
Sm1 O1a 2.381(3) . ?
Sm1 O1a 2.381(3) 5_655 ?
Sm1 O1a 2.381(3) 8_665 ?
Sm1 O1a 2.381(3) 4_565 ?
Sm1 O1a 2.381(3) 3_565 ?
Sm1 O1a 2.381(3) 7 ?
S1 C1 1.754(4) . ?
N1 C3 1.527(4) 9_776 ?
N1 C3 1.527(4) 11_756 ?
N1 C3 1.527(4) 6_775 ?
N1 C3 1.527(4) 14_556 ?
N1 C3 1.527(4) 3_575 ?
N1 C3 1.527(4) 10_576 ?
N1 C3 1.527(4) 2_755 ?
N1 C3 1.527(4) . ?
C1 C2 1.505(3) . ?
C1 O1 1.223(4) . ?
C1 O1a 1.344(4) . ?
C1 S1a 1.618(4) . ?
C4 C3 1.608(5) 14_556 ?
C4 C3 1.608(5) . ?
C4 H4a 0.955(19) . ?
C4 H4a 0.955(19) 14_556 ?
C4 H4b 0.938(18) . ?
C4 H4c 0.940(19) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.739(6) 3_575 ?
C3 C3 1.809(8) 14_556 ?
C3 C3 1.739(6) 2_755 ?
C3 H3 1.10(3) . ?
C3 H3 1.18(3) 3_575 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 175.20(15) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 175.20(15) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 178.21(15) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 178.21(15) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Sm1 O1 64.20(14) 5_655 2_655 ?
O1 Sm1 O1 162.31(15) 4_565 2_655 ?
O1 Sm1 O1 75.01(7) 7 4_565 ?
O1 Sm1 O1 118.85(15) 5_655 4_565 ?
O1 Sm1 O1 75.01(7) 5_655 8_665 ?
O1 Sm1 O1 118.85(15) 6_665 . ?
O1 Sm1 O1 162.31(15) 7 6_665 ?
O1 Sm1 O1 75.01(7) 6_665 3_565 ?
O1 Sm1 O1 64.20(14) 4_565 3_565 ?
O1 Sm1 O1 89.90(15) 6_665 5_655 ?
O1 Sm1 O1 121.28(15) 5_655 . ?
O1 Sm1 O1 89.90(15) 7 2_655 ?
O1 Sm1 O1 162.31(15) 5_655 3_565 ?
O1 Sm1 O1 162.31(15) . 8_665 ?
O1 Sm1 O1 64.20(14) 6_665 8_665 ?
O1 Sm1 O1 121.28(15) 2_655 8_665 ?
O1 Sm1 O1 75.01(7) 6_665 2_655 ?
O1 Sm1 O1 75.01(7) 2_655 . ?
O1 Sm1 O1 121.28(15) 6_665 4_565 ?
O1 Sm1 O1 89.90(15) 3_565 8_665 ?
O1 Sm1 O1 64.20(14) 7 . ?
O1 Sm1 O1 75.01(7) 3_565 . ?
O1 Sm1 O1 121.28(15) 7 3_565 ?
O1 Sm1 O1 118.85(15) 3_565 2_655 ?
O1 Sm1 O1 75.01(7) 7 5_655 ?
O1 Sm1 O1 75.01(7) 4_565 8_665 ?
O1 Sm1 O1 89.90(15) 4_565 . ?
O1 Sm1 O1 118.85(15) 7 8_665 ?
O1a Sm1 O1a 120.27(16) . 8_665 ?
O1a Sm1 O1a 124.10(14) 6_665 . ?
O1a Sm1 O1a 161.14(16) 7 3_565 ?
O1a Sm1 O1a 161.14(16) 2_655 8_665 ?
O1a Sm1 O1a 59.53(15) 6_665 5_655 ?
O1a Sm1 O1a 77.31(6) 2_655 . ?
O1a Sm1 O1a 124.10(14) 5_655 4_565 ?
O1a Sm1 O1a 59.53(15) 3_565 8_665 ?
O1a Sm1 O1a 77.31(6) 6_665 3_565 ?
O1a Sm1 O1a 77.31(6) 3_565 . ?
O1a Sm1 O1a 86.29(16) 7 . ?
O1a Sm1 O1a 124.10(14) 3_565 2_655 ?
O1a Sm1 O1a 77.31(6) 7 5_655 ?
O1a Sm1 O1a 77.31(6) 4_565 8_665 ?
O1a Sm1 O1a 86.29(16) 6_665 8_665 ?
O1a Sm1 O1a 59.53(15) 4_565 . ?
O1a Sm1 O1a 77.31(6) 6_665 2_655 ?
O1a Sm1 O1a 120.27(16) 4_565 2_655 ?
O1a Sm1 O1a 161.14(16) 6_665 4_565 ?
O1a Sm1 O1a 86.29(16) 4_565 3_565 ?
O1a Sm1 O1a 124.10(14) 7 8_665 ?
O1a Sm1 O1a 77.31(6) 5_655 8_665 ?
O1a Sm1 O1a 59.53(15) 7 2_655 ?
O1a Sm1 O1a 161.14(16) 5_655 . ?
O1a Sm1 O1a 77.31(6) 7 4_565 ?
O1a Sm1 O1a 86.29(16) 5_655 2_655 ?
O1a Sm1 O1a 120.27(16) 5_655 3_565 ?
O1a Sm1 O1a 120.27(16) 7 6_665 ?
C1 S1 Pt1 103.50(14) . 3_565 ?
C3 N1 C3 110.56(16) 11_756 . ?
C3 N1 C3 180.0 10_576 2_755 ?
C3 N1 C3 107.3(3) 6_775 . ?
C3 N1 C3 69.44(16) 11_756 14_556 ?
C3 N1 C3 69.44(16) 3_575 . ?
C3 N1 C3 110.56(16) 14_556 2_755 ?
C3 N1 C3 69.44(16) 3_575 6_775 ?
C3 N1 C3 72.7(3) 11_756 2_755 ?
C3 N1 C3 69.44(16) 2_755 . ?
C3 N1 C3 110.56(16) 10_576 6_775 ?
C3 N1 C3 69.44(16) 2_755 6_775 ?
C3 N1 C3 69.44(16) 10_576 14_556 ?
C3 N1 C3 107.3(3) 2_755 3_575 ?
C3 N1 C3 107.3(3) 14_556 9_776 ?
C3 N1 C3 180.0 9_776 . ?
C3 N1 C3 180.0 11_756 3_575 ?
C3 N1 C3 72.7(3) 9_776 6_775 ?
C3 N1 C3 69.44(16) 11_756 9_776 ?
C3 N1 C3 110.56(16) 9_776 3_575 ?
C3 N1 C3 110.56(16) 10_576 . ?
C3 N1 C3 110.56(16) 9_776 2_755 ?
C3 N1 C3 72.7(3) 10_576 3_575 ?
C3 N1 C3 72.7(3) 14_556 . ?
C3 N1 C3 69.44(16) 10_576 9_776 ?
C3 N1 C3 180.0 14_556 6_775 ?
C3 N1 C3 107.3(3) 10_576 11_756 ?
C3 N1 C3 110.56(16) 14_556 3_575 ?
C3 N1 C3 110.56(16) 11_756 6_775 ?
O1 C1 S1 123.7(2) . . ?
S1a C1 O1a 124.9(2) . . ?
C3 C4 C3 68.5(3) 14_556 . ?
H4a C4 C3 91(3) . . ?
H4a C4 C3 91(3) 14_556 14_556 ?
H4a C4 C3 159(3) 14_556 . ?
H4a C4 C3 159(3) . 14_556 ?
H4a C4 H4a 110(6) 14_556 . ?
H4b C4 C3 95(2) . 14_556 ?
H4b C4 C3 95(2) . . ?
H4b C4 H4a 87(4) . 14_556 ?
H4b C4 H4a 87(4) . . ?
H4c C4 C3 99(3) . . ?
H4c C4 C3 99(3) . 14_556 ?
H4c C4 H4a 83(4) . 14_556 ?
H4c C4 H4a 83(4) . . ?
H4c C4 H4b 163(4) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 O1 Sm1 144.2(2) . 8_665 ?
C4 C3 N1 109.4(3) . . ?
C3 C3 N1 53.66(16) 14_556 . ?
C3 C3 N1 55.28(7) 2_755 . ?
C3 C3 N1 55.28(7) 3_575 . ?
C3 C3 C4 125.1(3) 2_755 . ?
C3 C3 C4 126.4(3) 3_575 . ?
C3 C3 C4 55.77(16) 14_556 . ?
H3 C3 N1 93.8(14) 3_575 . ?
H3 C3 N1 97.5(15) . . ?
H3 C3 C4 119.0(15) 3_575 . ?
H3 C3 C4 116.0(15) . . ?
H3 C3 C3 114.7(14) 3_575 2_755 ?
H3 C3 C3 42.3(15) . 2_755 ?
C1 O1a Sm1 140.9(2) . 8_665 ?
C1 S1a Pt1 108.72(16) . 3_565 ?

_olex2_date_sample_data_collection 05.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0049
C4 H4b 1 0.9600 0.0200 0.0217
C4 H4c 1 0.9600 0.0200 0.0198
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Dy
_database_code_depnum_ccdc_archive 'CCDC 1526321'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_1Dy                 
;
PROBLEM: Atom C4      (Anion/Solvent) ADP max/min Ratio          4.2 prolat
RESPONSE: Disorder of counter ion
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C16 H24 Dy O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Dy N O8 Pt2 S8'
_chemical_formula_weight         1283.80
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6098(11)
_cell_length_b                   8.6098(11)
_cell_length_c                   25.515(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1891.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8506
_cell_measurement_temperature    122
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    9.815
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.7502.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.2541
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22513
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                985
_reflns_number_total             1218
_reflns_threshold_expression     I>=2u(I)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.8820
_refine_diff_density_min         -0.9283
_refine_diff_density_rms         0.2105
_refine_ls_d_res_high            0.7504
_refine_ls_d_res_low             8.6098
_refine_ls_goodness_of_fit_ref   1.0728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1218
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0182
_refine_ls_restrained_S_all      1.0714
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0122P)²+3.5072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0409
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4a(0.46625) H4c(0.3925)
 H4b(0.64126)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Dy1 Dy 0.5 0.5 0.25 0.01105(8) Uani 1.000000 8 S T P .
Pt1 Pt 0.5 0.5 0.395347(8) 0.01312(7) Uani 1.000000 4 S T P .
S1 S 0.4235(3) 0.2423(5) 0.39874(17) 0.0174(6) Uani 0.500000 1 . . . 1
N1 N 0.0 0.0 0.5 0.0104(11) Uani 1.000000 8 S T P .
C1 C 0.3728(3) 0.2030(3) 0.33304(12) 0.0194(6) Uani 1.000000 1 . . . .
C2 C 0.2974(4) 0.0473(4) 0.32312(14) 0.0262(8) Uani 1.000000 1 . . . .
H2a H 0.3583(16) -0.0105(12) 0.2972(7) 0.0393(11) Uiso 1.000000 1 GR . . .
H2b H 0.293(2) -0.0117(12) 0.3559(2) 0.0393(11) Uiso 1.000000 1 GR . . .
H2c H 0.1918(11) 0.0632(4) 0.3098(9) 0.0393(11) Uiso 1.000000 1 GR . . .
C4 C 0.2887(5) -0.0685(7) 0.5 0.0366(14) Uani 1.000000 2 DS T P .
O1 O 0.3685(5) 0.2995(5) 0.29858(17) 0.0141(9) Uani 0.500000 1 . . . 1
C3 C 0.1388(6) -0.0312(5) 0.5354(2) 0.0113(11) Uani 0.500000 1 . . . .
O1a O 0.4489(5) 0.2669(5) 0.29353(18) 0.0150(9) Uani 0.500000 1 . . . 2
S1a S 0.3750(3) 0.2629(4) 0.39335(17) 0.0161(6) Uani 0.500000 1 . . . 2
H3 H 0.085(4) -0.128(4) 0.5567(13) 0.022(9) Uiso 1.000000 1 . . . .
H4a H 0.278(8) -0.178(3) 0.5 0.07(2) Uiso 0.932500 2 DS T P .
H4c H 0.342(9) 0.029(5) 0.5 0.07(3) Uiso 0.785000 2 DS T P .
H4b H 0.357(6) -0.088(8) 0.4714(18) 0.06(2) Uiso 0.641260 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.408(4) 7 ?
Dy1 O1 2.408(4) 4_565 ?
Dy1 O1 2.408(4) 6_665 ?
Dy1 O1 2.408(4) . ?
Dy1 O1 2.408(4) 5_655 ?
Dy1 O1 2.408(4) 2_655 ?
Dy1 O1 2.408(4) 3_565 ?
Dy1 O1 2.408(4) 8_665 ?
Dy1 O1a 2.336(4) 7 ?
Dy1 O1a 2.336(4) 4_565 ?
Dy1 O1a 2.336(4) 8_665 ?
Dy1 O1a 2.336(4) . ?
Dy1 O1a 2.336(4) 5_655 ?
Dy1 O1a 2.336(4) 2_655 ?
Dy1 O1a 2.336(4) 3_565 ?
Dy1 O1a 2.336(4) 6_665 ?
Pt1 S1 2.316(4) 2_655 ?
Pt1 S1 2.316(4) . ?
Pt1 S1 2.316(4) 3_565 ?
Pt1 S1 2.316(4) 6_665 ?
Pt1 S1a 2.308(4) . ?
Pt1 S1a 2.308(4) 6_665 ?
Pt1 S1a 2.308(4) 3_565 ?
Pt1 S1a 2.308(4) 2_655 ?
S1 C1 1.765(5) . ?
N1 C3 1.522(5) 2 ?
N1 C3 1.522(5) 11_556 ?
N1 C3 1.522(5) . ?
N1 C3 1.522(5) 9_556 ?
N1 C3 1.522(5) 6 ?
N1 C3 1.522(5) 10_556 ?
N1 C3 1.522(5) 3 ?
N1 C3 1.522(5) 14_556 ?
C1 C2 1.511(4) . ?
C1 O1 1.210(5) . ?
C1 O1a 1.322(5) . ?
C1 S1a 1.623(5) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 C3 1.607(7) 14_556 ?
C4 C3 1.607(7) . ?
C4 H4a 0.948(19) . ?
C4 H4c 0.954(19) . ?
C4 H4b 0.952(19) 14_556 ?
C4 H4b 0.952(19) . ?
C3 C3 1.806(11) 14_556 ?
C3 C3 1.733(7) 3 ?
C3 C3 1.733(7) 2 ?
C3 H3 1.15(3) 2 ?
C3 H3 1.10(3) . ?

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
_geom_angle_publ_flag
O1 Dy1 O1 65.8(2) . 7 ?
O1 Dy1 O1 118.0(2) 6_665 . ?
O1 Dy1 O1 123.9(2) 8_665 3_565 ?
O1 Dy1 O1 123.9(2) 2_655 7 ?
O1 Dy1 O1 123.9(2) 6_665 5_655 ?
O1 Dy1 O1 74.64(10) 2_655 . ?
O1 Dy1 O1 118.0(2) 5_655 4_565 ?
O1 Dy1 O1 88.4(2) 3_565 7 ?
O1 Dy1 O1 74.64(10) 6_665 3_565 ?
O1 Dy1 O1 74.64(10) 3_565 . ?
O1 Dy1 O1 159.9(2) 8_665 . ?
O1 Dy1 O1 118.0(2) 3_565 2_655 ?
O1 Dy1 O1 74.64(10) 8_665 5_655 ?
O1 Dy1 O1 74.64(10) 4_565 7 ?
O1 Dy1 O1 159.9(2) 6_665 7 ?
O1 Dy1 O1 123.9(2) 4_565 . ?
O1 Dy1 O1 74.64(10) 6_665 2_655 ?
O1 Dy1 O1 159.9(2) 4_565 2_655 ?
O1 Dy1 O1 88.4(2) 6_665 4_565 ?
O1 Dy1 O1 65.8(2) 4_565 3_565 ?
O1 Dy1 O1 118.0(2) 8_665 7 ?
O1 Dy1 O1 74.64(10) 5_655 7 ?
O1 Dy1 O1 88.4(2) 8_665 2_655 ?
O1 Dy1 O1 88.4(2) 5_655 . ?
O1 Dy1 O1 74.64(10) 8_665 4_565 ?
O1 Dy1 O1 65.8(2) 5_655 2_655 ?
O1 Dy1 O1 159.9(2) 5_655 3_565 ?
O1 Dy1 O1 65.8(2) 8_665 6_665 ?
O1a Dy1 O1a 84.4(2) . 7 ?
O1a Dy1 O1a 76.93(9) 6_665 2_655 ?
O1a Dy1 O1a 76.93(9) 8_665 4_565 ?
O1a Dy1 O1a 158.3(2) 2_655 7 ?
O1a Dy1 O1a 123.2(2) 8_665 7 ?
O1a Dy1 O1a 76.93(9) 2_655 . ?
O1a Dy1 O1a 123.4(2) 6_665 7 ?
O1a Dy1 O1a 61.5(2) 3_565 7 ?
O1a Dy1 O1a 61.5(2) 6_665 4_565 ?
O1a Dy1 O1a 76.93(10) 3_565 . ?
O1a Dy1 O1a 61.5(2) 8_665 2_655 ?
O1a Dy1 O1a 76.93(9) 4_565 7 ?
O1a Dy1 O1a 84.4(2) 8_665 6_665 ?
O1a Dy1 O1a 158.3(2) 4_565 . ?
O1a Dy1 O1a 123.2(2) 6_665 . ?
O1a Dy1 O1a 123.4(2) 4_565 2_655 ?
O1a Dy1 O1a 76.93(10) 6_665 3_565 ?
O1a Dy1 O1a 84.4(2) 4_565 3_565 ?
O1a Dy1 O1a 158.3(2) 6_665 5_655 ?
O1a Dy1 O1a 76.93(10) 5_655 7 ?
O1a Dy1 O1a 123.4(2) 8_665 . ?
O1a Dy1 O1a 61.5(2) 5_655 . ?
O1a Dy1 O1a 158.3(2) 8_665 3_565 ?
O1a Dy1 O1a 84.4(2) 5_655 2_655 ?
O1a Dy1 O1a 76.93(10) 8_665 5_655 ?
O1a Dy1 O1a 123.4(2) 5_655 3_565 ?
O1a Dy1 O1a 123.2(2) 5_655 4_565 ?
O1a Dy1 O1a 123.2(2) 3_565 2_655 ?
S1 Pt1 S1 89.9 . 3_565 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 175.7(2) 2_655 3_565 ?
S1 Pt1 S1 89.9 6_665 3_565 ?
S1 Pt1 S1 175.7(2) 6_665 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1a Pt1 S1a 90.0 . 3_565 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 177.5(2) 2_655 3_565 ?
S1a Pt1 S1a 90.0 6_665 3_565 ?
S1a Pt1 S1a 177.5(2) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
C1 S1 Pt1 102.6(2) . 2_655 ?
C3 N1 C3 110.6(2) 11_556 . ?
C3 N1 C3 72.8(4) 10_556 3 ?
C3 N1 C3 72.8(4) . 14_556 ?
C3 N1 C3 69.4(2) 11_556 9_556 ?
C3 N1 C3 180.0 6 14_556 ?
C3 N1 C3 110.6(2) 9_556 3 ?
C3 N1 C3 107.2(4) 6 . ?
C3 N1 C3 180.0 11_556 3 ?
C3 N1 C3 110.6(2) 3 14_556 ?
C3 N1 C3 110.6(2) 10_556 . ?
C3 N1 C3 69.4(2) 3 . ?
C3 N1 C3 69.4(2) 10_556 9_556 ?
C3 N1 C3 69.4(2) 3 6 ?
C3 N1 C3 110.6(2) 9_556 2 ?
C3 N1 C3 110.6(2) 2 14_556 ?
C3 N1 C3 110.6(2) 11_556 6 ?
C3 N1 C3 69.4(2) 2 . ?
C3 N1 C3 72.8(4) 11_556 2 ?
C3 N1 C3 69.4(2) 2 6 ?
C3 N1 C3 69.4(2) 10_556 14_556 ?
C3 N1 C3 107.2(4) 2 3 ?
C3 N1 C3 110.6(2) 10_556 6 ?
C3 N1 C3 107.2(4) 9_556 14_556 ?
C3 N1 C3 180.0 10_556 2 ?
C3 N1 C3 180.0 9_556 . ?
C3 N1 C3 107.2(4) 10_556 11_556 ?
C3 N1 C3 72.8(4) 9_556 6 ?
C3 N1 C3 69.4(2) 11_556 14_556 ?
O1 C1 S1 124.4(3) . . ?
S1a C1 O1a 125.8(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 C4 C3 68.4(4) . 14_556 ?
H4a C4 C3 97(4) . 14_556 ?
H4a C4 C3 97(4) . . ?
H4c C4 C3 102(4) . 14_556 ?
H4c C4 C3 102(4) . . ?
H4c C4 H4a 157(7) . . ?
H4b C4 C3 96(4) 14_556 . ?
H4b C4 C3 164(4) 14_556 14_556 ?
H4b C4 C3 96(4) . 14_556 ?
H4b C4 C3 164(4) . . ?
H4b C4 H4a 84(4) 14_556 . ?
H4b C4 H4a 84(4) . . ?
H4b C4 H4c 82(5) . . ?
H4b C4 H4c 82(5) 14_556 . ?
H4b C4 H4b 100(7) 14_556 . ?
C1 O1 Dy1 148.4(3) . 7 ?
C4 C3 N1 109.4(4) 14_556 14_556 ?
C3 C3 N1 53.6(2) 14_556 14_556 ?
C3 C3 N1 55.31(7) 3 14_556 ?
C3 C3 N1 55.31(8) 2 14_556 ?
C3 C3 C4 124.8(4) 3 14_556 ?
C3 C3 C4 126.8(4) 2 14_556 ?
C3 C3 C4 55.8(2) 14_556 14_556 ?
H3 C3 N1 95.7(18) . 14_556 ?
H3 C3 N1 93.6(17) 2 14_556 ?
H3 C3 C4 117.7(18) . 14_556 ?
H3 C3 C4 120.6(17) 2 14_556 ?
H3 C3 C3 40.4(18) . 3 ?
H3 C3 C3 113.5(17) 2 3 ?
C1 O1a Dy1 144.4(3) . 7 ?
C1 S1a Pt1 107.9(2) . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0119
C4 H4c 1 0.9600 0.0200 0.0060
C4 H4b 1 0.9600 0.0200 0.0076
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Tm
_database_code_depnum_ccdc_archive 'CCDC 1526322'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Tm, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pt2 S8 Tm'
_chemical_formula_weight         1290.24
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Tm -0.15783 5.50842 28.18190 15.88510 15.15420 2.98706 2.02859 0.23885 10.99750
102.96100 6.75620985031
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5844(4)
_cell_length_b                   8.5844(4)
_cell_length_c                   25.5043(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1879.46(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.86
_exptl_absorpt_coefficient_mu    10.250
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8524.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2797
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34470
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                939
_reflns_number_total             1213
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.2296
_refine_diff_density_min         -1.2061
_refine_diff_density_rms         0.2721
_refine_ls_d_res_high            0.7501
_refine_ls_d_res_low             8.5844
_refine_ls_goodness_of_fit_ref   1.0957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.0942
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+3.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0374
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) S1a(0.5) O1a(0.5) H4b(0.43) H4a(0.485)
 H4c(0.585)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.395576(8) 0.01216(7) Uani 1.000000 4 S T P .
Tm1 Tm 0.5 0.5 0.25 0.01035(8) Uani 1.000000 8 S T P .
S1 S 0.7576(6) 0.5778(4) 0.3987(2) 0.0166(7) Uani 0.500000 1 . . . 1
N1 N 1.0 1.0 0.5 0.0095(12) Uani 1.000000 8 S T P .
C1 C 0.7965(4) 0.6268(4) 0.33257(13) 0.0179(7) Uani 1.000000 1 . . . .
C2 C 0.9527(4) 0.7027(4) 0.32234(14) 0.0231(8) Uani 1.000000 1 . . . .
H2a H 1.0129(11) 0.706(2) 0.3550(2) 0.0346(12) Uiso 1.000000 1 GR . . .
H2b H 1.0097(12) 0.6424(16) 0.2960(7) 0.0346(12) Uiso 1.000000 1 GR . . .
H2c H 0.9365(4) 0.8091(10) 0.3095(9) 0.0346(12) Uiso 1.000000 1 GR . . .
C4 C 0.7096(6) 0.9309(7) 0.5 0.0352(14) Uani 1.000000 2 DS T P .
O1 O 0.7010(6) 0.6276(6) 0.2978(2) 0.0147(11) Uani 0.500000 1 . . . 1
C3 C 0.8620(7) 0.9682(7) 0.4645(2) 0.0122(13) Uani 0.500000 1 . . . .
S1a S 0.7383(6) 0.6242(4) 0.3932(2) 0.0164(7) Uani 0.500000 1 . . . 2
O1a O 0.7303(6) 0.5537(6) 0.2930(2) 0.0136(10) Uani 0.500000 1 . . . 2
H3 H 0.864(4) 1.088(4) 0.4427(15) 0.034(11) Uiso 1.000000 1 . . . .
H4b H 0.667(8) 1.033(4) 0.5 0.05(2) Uiso 0.860000 2 DS T P .
H4a H 0.729(7) 0.822(3) 0.5 0.05(2) Uiso 0.970000 2 DS T P .
H4c H 0.645(7) 0.914(8) 0.5299(18) 0.05(2) Uiso 0.585000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.312(5) 2_655 ?
Pt1 S1 2.312(5) 3_565 ?
Pt1 S1 2.312(5) 6_665 ?
Pt1 S1 2.312(5) . ?
Pt1 S1a 2.308(5) 2_655 ?
Pt1 S1a 2.308(5) 6_665 ?
Pt1 S1a 2.308(5) . ?
Pt1 S1a 2.308(5) 3_565 ?
Tm1 O1 2.380(5) 5_655 ?
Tm1 O1 2.380(5) . ?
Tm1 O1 2.380(5) 8_665 ?
Tm1 O1 2.380(5) 3_565 ?
Tm1 O1 2.380(5) 6_665 ?
Tm1 O1 2.380(5) 2_655 ?
Tm1 O1 2.380(5) 4_565 ?
Tm1 O1 2.380(5) 7 ?
Tm1 O1a 2.308(5) 2_655 ?
Tm1 O1a 2.308(5) 6_665 ?
Tm1 O1a 2.308(5) . ?
Tm1 O1a 2.308(5) 5_655 ?
Tm1 O1a 2.308(5) 8_665 ?
Tm1 O1a 2.308(5) 4_565 ?
Tm1 O1a 2.308(5) 3_565 ?
Tm1 O1a 2.308(5) 7 ?
S1 C1 1.769(6) . ?
N1 C3 1.517(5) 9_776 ?
N1 C3 1.517(5) 11_756 ?
N1 C3 1.517(5) . ?
N1 C3 1.517(5) 14_556 ?
N1 C3 1.517(5) 6_775 ?
N1 C3 1.517(5) 10_576 ?
N1 C3 1.517(5) 3_575 ?
N1 C3 1.517(5) 2_755 ?
C1 C2 1.513(4) . ?
C1 O1 1.208(6) . ?
C1 S1a 1.626(6) . ?
C1 O1a 1.316(6) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 C3 1.623(7) . ?
C4 C3 1.623(7) 14_556 ?
C4 H4b 0.948(19) . ?
C4 H4a 0.947(19) . ?
C4 H4c 0.957(19) 14_556 ?
C4 H4c 0.957(19) . ?
C3 C3 1.720(8) 3_575 ?
C3 C3 1.720(8) 2_755 ?
C3 C3 1.813(12) 14_556 ?
C3 H3 1.17(4) . ?
C3 H3 1.14(4) 2_755 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 176.1(3) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 176.1(3) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.0(3) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 177.0(3) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Tm1 O1 66.1(3) 5_655 2_655 ?
O1 Tm1 O1 158.4(2) 4_565 2_655 ?
O1 Tm1 O1 74.79(12) 7 4_565 ?
O1 Tm1 O1 118.4(3) 5_655 4_565 ?
O1 Tm1 O1 74.79(12) 5_655 8_665 ?
O1 Tm1 O1 118.4(3) 6_665 . ?
O1 Tm1 O1 158.4(2) 7 6_665 ?
O1 Tm1 O1 74.79(12) 6_665 3_565 ?
O1 Tm1 O1 66.1(3) 4_565 3_565 ?
O1 Tm1 O1 87.1(3) 6_665 5_655 ?
O1 Tm1 O1 125.2(2) 5_655 . ?
O1 Tm1 O1 87.1(3) 7 2_655 ?
O1 Tm1 O1 158.4(2) 5_655 3_565 ?
O1 Tm1 O1 158.4(2) . 8_665 ?
O1 Tm1 O1 66.1(3) 6_665 8_665 ?
O1 Tm1 O1 125.2(2) 2_655 8_665 ?
O1 Tm1 O1 74.79(12) 6_665 2_655 ?
O1 Tm1 O1 74.79(12) 2_655 . ?
O1 Tm1 O1 125.2(2) 6_665 4_565 ?
O1 Tm1 O1 87.1(3) 3_565 8_665 ?
O1 Tm1 O1 66.1(3) 7 . ?
O1 Tm1 O1 74.79(12) 3_565 . ?
O1 Tm1 O1 125.2(2) 7 3_565 ?
O1 Tm1 O1 118.4(3) 3_565 2_655 ?
O1 Tm1 O1 74.79(12) 7 5_655 ?
O1 Tm1 O1 74.79(12) 4_565 8_665 ?
O1 Tm1 O1 87.1(3) 4_565 . ?
O1 Tm1 O1 118.4(3) 7 8_665 ?
O1a Tm1 O1a 124.6(2) . 8_665 ?
O1a Tm1 O1a 123.2(3) 6_665 . ?
O1a Tm1 O1a 157.0(3) 7 3_565 ?
O1a Tm1 O1a 157.0(3) 2_655 8_665 ?
O1a Tm1 O1a 62.1(3) 6_665 5_655 ?
O1a Tm1 O1a 76.92(12) 2_655 . ?
O1a Tm1 O1a 123.2(3) 5_655 4_565 ?
O1a Tm1 O1a 62.1(3) 3_565 8_665 ?
O1a Tm1 O1a 76.92(11) 6_665 3_565 ?
O1a Tm1 O1a 76.92(11) 3_565 . ?
O1a Tm1 O1a 83.4(3) 7 . ?
O1a Tm1 O1a 123.2(3) 3_565 2_655 ?
O1a Tm1 O1a 76.92(12) 7 5_655 ?
O1a Tm1 O1a 76.92(11) 4_565 8_665 ?
O1a Tm1 O1a 83.4(3) 6_665 8_665 ?
O1a Tm1 O1a 62.1(3) 4_565 . ?
O1a Tm1 O1a 76.92(12) 6_665 2_655 ?
O1a Tm1 O1a 124.6(2) 4_565 2_655 ?
O1a Tm1 O1a 157.0(3) 6_665 4_565 ?
O1a Tm1 O1a 83.4(3) 4_565 3_565 ?
O1a Tm1 O1a 123.2(3) 7 8_665 ?
O1a Tm1 O1a 76.92(12) 5_655 8_665 ?
O1a Tm1 O1a 62.1(3) 7 2_655 ?
O1a Tm1 O1a 157.0(3) 5_655 . ?
O1a Tm1 O1a 76.92(11) 7 4_565 ?
O1a Tm1 O1a 83.4(3) 5_655 2_655 ?
O1a Tm1 O1a 124.6(2) 5_655 3_565 ?
O1a Tm1 O1a 124.6(2) 7 6_665 ?
C1 S1 Pt1 102.5(2) . 3_565 ?
C3 N1 C3 110.9(2) 11_756 . ?
C3 N1 C3 73.4(5) 10_576 3_575 ?
C3 N1 C3 69.1(2) . 2_755 ?
C3 N1 C3 69.1(2) 11_756 14_556 ?
C3 N1 C3 69.1(2) 6_775 2_755 ?
C3 N1 C3 110.9(2) 14_556 3_575 ?
C3 N1 C3 106.6(5) 6_775 . ?
C3 N1 C3 180.0 11_756 3_575 ?
C3 N1 C3 106.6(5) 3_575 2_755 ?
C3 N1 C3 110.9(2) 10_576 . ?
C3 N1 C3 69.1(2) 3_575 . ?
C3 N1 C3 69.1(2) 10_576 14_556 ?
C3 N1 C3 69.1(2) 3_575 6_775 ?
C3 N1 C3 106.6(5) 14_556 9_776 ?
C3 N1 C3 110.9(2) 9_776 2_755 ?
C3 N1 C3 110.9(2) 11_756 6_775 ?
C3 N1 C3 180.0 9_776 . ?
C3 N1 C3 69.1(2) 11_756 9_776 ?
C3 N1 C3 73.4(5) 9_776 6_775 ?
C3 N1 C3 180.0 10_576 2_755 ?
C3 N1 C3 110.9(2) 9_776 3_575 ?
C3 N1 C3 110.9(2) 10_576 6_775 ?
C3 N1 C3 110.9(2) 14_556 2_755 ?
C3 N1 C3 69.1(2) 10_576 9_776 ?
C3 N1 C3 73.4(5) 14_556 . ?
C3 N1 C3 106.6(5) 10_576 11_756 ?
C3 N1 C3 180.0 14_556 6_775 ?
C3 N1 C3 73.4(5) 11_756 2_755 ?
O1 C1 S1 124.9(4) . . ?
O1a C1 S1a 126.1(4) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 C4 C3 67.9(4) 14_556 . ?
H4b C4 C3 98(4) . . ?
H4b C4 C3 98(4) . 14_556 ?
H4a C4 C3 93(3) . . ?
H4a C4 C3 93(3) . 14_556 ?
H4a C4 H4b 167(6) . . ?
H4c C4 C3 93(4) . 14_556 ?
H4c C4 C3 161(4) . . ?
H4c C4 C3 93(4) 14_556 . ?
H4c C4 C3 161(4) 14_556 14_556 ?
H4c C4 H4b 85(5) . . ?
H4c C4 H4b 85(5) 14_556 . ?
H4c C4 H4a 87(5) 14_556 . ?
H4c C4 H4a 87(5) . . ?
H4c C4 H4c 106(8) . 14_556 ?
C1 O1 Tm1 150.0(4) . 8_665 ?
C4 C3 N1 109.4(4) . 3_575 ?
C3 C3 N1 53.3(2) 14_556 3_575 ?
C3 C3 N1 55.46(10) 2_755 3_575 ?
C3 C3 N1 55.46(10) 3_575 3_575 ?
C3 C3 C4 125.4(4) 2_755 . ?
C3 C3 C4 126.5(4) 3_575 . ?
C3 C3 C4 56.1(2) 14_556 . ?
H3 C3 N1 96.6(19) . 3_575 ?
H3 C3 N1 97.9(19) 2_755 3_575 ?
H3 C3 C4 117(2) . . ?
H3 C3 C4 115(2) 2_755 . ?
H3 C3 C3 117.0(19) . 2_755 ?
H3 C3 C3 42.4(19) 2_755 2_755 ?
C1 S1a Pt1 107.7(3) . 3_565 ?
C1 O1a Tm1 146.0(4) . 8_665 ?

_olex2_date_sample_data_collection 19.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4b 1 0.9600 0.0200 0.0124
C4 H4a 1 0.9600 0.0200 0.0131
C4 H4c 1 0.9600 0.0200 0.0035
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Y
_database_code_depnum_ccdc_archive 'CCDC 1526323'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1Y                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.47 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Y, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pt2 S8 Y'
_chemical_formula_weight         1210.23
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99864 3.60419 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91212999821
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5854(4)
_cell_length_b                   8.5854(4)
_cell_length_c                   25.5257(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1881.48(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.86
_exptl_absorpt_coefficient_mu    9.448
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8243.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.1361
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29876
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1001
_reflns_number_total             1213
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.5581
_refine_diff_density_min         -0.6296
_refine_diff_density_rms         0.1568
_refine_ls_d_res_high            0.7506
_refine_ls_d_res_low             8.5854
_refine_ls_goodness_of_fit_ref   1.0591
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0143
_refine_ls_restrained_S_all      1.0576
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+2.4801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0327
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: H4a(0.415) H4b(0.415) H4c(0.67) C3(0.5) O1(0.5) O1a(0.5) S1(0.5)
 S1a(0.5)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
H3 H 0.134(3) 1.088(3) 0.4428(10) 0.033(8) Uiso 1.000000 1 . . . .
H4a H 0.278(7) 0.822(2) 0.5 0.052(16) Uiso 0.830000 2 DS T P .
H4b H 0.330(7) 1.033(3) 0.5 0.053(18) Uiso 0.830000 2 DS T P .
H4c H 0.353(5) 0.920(6) 0.4694(12) 0.055(15) Uiso 0.670000 1 D . . .
C1 C 0.7977(3) 0.3732(3) 0.66701(9) 0.0198(5) Uani 1.000000 1 . . . .
C2 C 0.9530(3) 0.2978(3) 0.67691(10) 0.0262(6) Uani 1.000000 1 . . . .
H2a H 1.0115(9) 0.2918(19) 0.64401(17) 0.0393(8) Uiso 1.000000 1 GR . . .
H2b H 1.0117(9) 0.3598(12) 0.7024(5) 0.0393(8) Uiso 1.000000 1 GR . . .
H2c H 0.9370(3) 0.1925(8) 0.6908(7) 0.0393(8) Uiso 1.000000 1 GR . . .
C3 C 0.1390(5) 0.9676(5) 0.46441(16) 0.0140(9) Uani 0.500000 1 . . . .
C4 C 0.2899(4) 0.9300(5) 0.5 0.0363(10) Uani 1.000000 2 DS T P .
N1 N 0.0 1.0 0.5 0.0100(9) Uani 1.000000 8 S T P .
O1 O 0.7010(5) 0.3704(4) 0.70141(14) 0.0175(8) Uani 0.500000 1 . . . 1
O1a O 0.7318(4) 0.4468(5) 0.70646(13) 0.0169(7) Uani 0.500000 1 . . . 2
S1 S 0.7577(4) 0.4229(3) 0.60133(15) 0.0188(5) Uani 0.500000 1 . . . 1
S1a S 0.7384(4) 0.3766(3) 0.60630(14) 0.0180(5) Uani 0.500000 1 . . . 2
Y1 Y 0.5 0.5 0.75 0.01130(11) Uani 1.000000 8 S T P .
Pt1 Pt 0.5 0.5 0.604354(5) 0.01351(5) Uani 1.000000 4 S T P .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
H3 C3 1.12(3) 2_665 ?
H3 C3 1.17(3) . ?
H4a C4 0.934(19) . ?
H4b C4 0.945(19) . ?
H4c C4 0.955(18) . ?
C1 C2 1.504(3) . ?
C1 O1 1.209(4) . ?
C1 O1a 1.317(4) . ?
C1 S1 1.764(4) . ?
C1 S1a 1.631(4) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.732(6) 3_465 ?
C3 C3 1.817(8) 14_556 ?
C3 C3 1.732(6) 2_665 ?
C3 C4 1.615(5) . ?
C3 N1 1.525(4) . ?
O1 Y1 2.399(4) 4_566 ?
O1a Y1 2.325(3) 4_566 ?
S1 Pt1 2.311(4) . ?
S1a Pt1 2.305(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
_geom_angle_publ_flag
S1 C1 O1 124.2(3) . . ?
S1a C1 O1a 125.7(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 C3 H3 115.6(14) 3_465 . ?
C3 C3 H3 119.5(14) 14_556 3_465 ?
C3 C3 H3 118.1(13) 14_556 . ?
C3 C3 H3 41.9(15) 3_465 3_465 ?
C3 C3 H3 39.7(14) 2_665 . ?
C3 C3 H3 116.8(15) 2_665 3_465 ?
C4 C3 H3 118.2(14) . . ?
C4 C3 H3 115.9(15) . 3_465 ?
C4 C3 C3 126.4(3) . 2_665 ?
N1 C3 H3 95.1(14) . . ?
N1 C3 H3 97.3(15) . 3_465 ?
N1 C3 C3 55.39(8) . 2_665 ?
N1 C3 C4 109.2(3) . . ?
H4b C4 H4a 165(5) . . ?
H4c C4 H4a 89(4) 14_556 . ?
H4c C4 H4a 89(4) . . ?
H4c C4 H4b 83(3) . . ?
H4c C4 H4b 83(3) 14_556 . ?
H4c C4 H4c 110(6) 14_556 . ?
C3 C4 H4a 96(3) 14_556 . ?
C3 C4 H4a 96(3) . . ?
C3 C4 H4b 96(3) 14_556 . ?
C3 C4 H4b 96(3) . . ?
C3 C4 H4c 159(3) . 14_556 ?
C3 C4 H4c 91(3) 14_556 14_556 ?
C3 C4 H4c 91(3) . . ?
C3 C4 H4c 159(3) 14_556 . ?
C3 C4 C3 68.5(3) 14_556 . ?
C3 N1 C3 110.78(16) 11_666 6_575 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 106.9(3) 6_575 . ?
C3 N1 C3 69.22(16) 11_666 14_556 ?
C3 N1 C3 69.22(17) 3_465 . ?
C3 N1 C3 110.78(16) 14_556 2_665 ?
C3 N1 C3 69.22(16) 3_465 6_575 ?
C3 N1 C3 73.1(3) 11_666 2_665 ?
C3 N1 C3 69.22(16) 2_665 . ?
C3 N1 C3 110.78(17) 10_466 6_575 ?
C3 N1 C3 69.22(17) 2_665 6_575 ?
C3 N1 C3 69.22(17) 10_466 14_556 ?
C3 N1 C3 106.9(3) 2_665 3_465 ?
C3 N1 C3 110.78(17) 11_666 . ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 73.1(3) 9_576 6_575 ?
C3 N1 C3 69.22(17) 11_666 9_576 ?
C3 N1 C3 110.78(16) 9_576 3_465 ?
C3 N1 C3 110.78(16) 10_466 . ?
C3 N1 C3 110.78(17) 9_576 2_665 ?
C3 N1 C3 73.1(3) 10_466 3_465 ?
C3 N1 C3 73.1(3) 14_556 . ?
C3 N1 C3 69.22(16) 10_466 9_576 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 106.9(3) 10_466 11_666 ?
C3 N1 C3 110.78(17) 14_556 3_465 ?
C3 N1 C3 106.9(3) 14_556 9_576 ?
Y1 O1 C1 149.4(3) 4_566 . ?
Y1 O1a C1 145.9(3) 4_566 . ?
Pt1 S1 C1 102.94(17) . . ?
Pt1 S1a C1 107.81(19) . . ?
O1 Y1 O1 88.01(19) . 4_566 ?
O1 Y1 O1 159.19(18) 7_556 . ?
O1 Y1 O1 88.01(19) 8_666 3_565 ?
O1 Y1 O1 66.42(17) 2_655 4_566 ?
O1 Y1 O1 66.42(17) 7_556 6_665 ?
O1 Y1 O1 74.49(8) 2_655 . ?
O1 Y1 O1 88.01(19) 6_665 5_656 ?
O1 Y1 O1 159.19(18) 3_565 4_566 ?
O1 Y1 O1 124.72(18) 7_556 3_565 ?
O1 Y1 O1 74.49(8) 3_565 . ?
O1 Y1 O1 66.42(17) 8_666 . ?
O1 Y1 O1 117.72(18) 3_565 2_655 ?
O1 Y1 O1 159.19(18) 8_666 6_665 ?
O1 Y1 O1 117.72(18) 5_656 4_566 ?
O1 Y1 O1 74.49(8) 7_556 4_566 ?
O1 Y1 O1 124.72(18) 5_656 . ?
O1 Y1 O1 88.01(19) 7_556 2_655 ?
O1 Y1 O1 159.19(18) 5_656 2_655 ?
O1 Y1 O1 74.49(8) 7_556 5_656 ?
O1 Y1 O1 66.42(17) 5_656 3_565 ?
O1 Y1 O1 74.49(8) 8_666 4_566 ?
O1 Y1 O1 124.72(18) 6_665 4_566 ?
O1 Y1 O1 124.72(18) 8_666 2_655 ?
O1 Y1 O1 117.72(18) 6_665 . ?
O1 Y1 O1 74.49(8) 8_666 5_656 ?
O1 Y1 O1 74.49(8) 6_665 2_655 ?
O1 Y1 O1 74.49(8) 6_665 3_565 ?
O1 Y1 O1 117.72(18) 8_666 7_556 ?
O1a Y1 O1a 62.25(17) . 4_566 ?
O1a Y1 O1a 62.25(17) 7_556 2_655 ?
O1a Y1 O1a 76.79(7) 8_666 5_656 ?
O1a Y1 O1a 83.81(19) 2_655 4_566 ?
O1a Y1 O1a 76.79(7) 8_666 4_566 ?
O1a Y1 O1a 76.79(7) 2_655 . ?
O1a Y1 O1a 76.79(7) 7_556 4_566 ?
O1a Y1 O1a 124.40(19) 3_565 4_566 ?
O1a Y1 O1a 76.79(7) 7_556 5_656 ?
O1a Y1 O1a 76.79(7) 3_565 . ?
O1a Y1 O1a 157.34(19) 8_666 2_655 ?
O1a Y1 O1a 122.87(17) 5_656 4_566 ?
O1a Y1 O1a 122.87(17) 8_666 7_556 ?
O1a Y1 O1a 157.34(19) 5_656 . ?
O1a Y1 O1a 124.40(19) 7_556 . ?
O1a Y1 O1a 124.40(19) 5_656 2_655 ?
O1a Y1 O1a 157.34(19) 7_556 3_565 ?
O1a Y1 O1a 83.81(19) 5_656 3_565 ?
O1a Y1 O1a 83.81(19) 7_556 6_665 ?
O1a Y1 O1a 157.34(19) 6_665 4_566 ?
O1a Y1 O1a 83.81(19) 8_666 . ?
O1a Y1 O1a 122.87(17) 6_665 . ?
O1a Y1 O1a 62.25(17) 8_666 3_565 ?
O1a Y1 O1a 76.79(7) 6_665 2_655 ?
O1a Y1 O1a 124.40(19) 8_666 6_665 ?
O1a Y1 O1a 76.79(7) 6_665 3_565 ?
O1a Y1 O1a 62.25(17) 6_665 5_656 ?
O1a Y1 O1a 122.87(17) 3_565 2_655 ?
S1 Pt1 S1 176.17(19) 6_665 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1 Pt1 S1 176.17(19) 2_655 3_565 ?
S1a Pt1 S1a 177.53(18) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.53(18) 2_655 3_565 ?
S1a Pt1 S1a 90.0 3_565 6_665 ?

_olex2_date_sample_data_collection 29.03.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0261
C4 H4b 1 0.9600 0.0200 0.0151
C4 H4c 1 0.9600 0.0200 0.0053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Yb
_database_code_depnum_ccdc_archive 'CCDC 1526324'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_1Yb                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.04 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Yb, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pt2 S8 Yb'
_chemical_formula_weight         1294.34
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Yb -0.21013 5.79943 28.66410 15.43450 15.30870 2.98963 1.98890 0.25712 10.66470
100.41700 7.56672000885
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5693(4)
_cell_length_b                   8.5693(4)
_cell_length_c                   25.5201(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1874.02(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.38
_exptl_absorpt_coefficient_mu    10.408
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.8245.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2937
_exptl_crystal_description       plate
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.025
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30283
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.38
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                994
_reflns_number_total             1211
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.5121
_refine_diff_density_min         -1.2313
_refine_diff_density_rms         0.1630
_refine_ls_d_res_high            0.7501
_refine_ls_d_res_low             8.5693
_refine_ls_goodness_of_fit_ref   1.0647
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0145
_refine_ls_restrained_S_all      1.0633
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0106P)²+4.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0330
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) C3(0.5) O1(0.5) O1a(0.5) S1a(0.5) H4a(0.425) H4b(0.45)
 H4c(0.625)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Yb1 Yb 0.5 0.5 0.25 0.01049(7) Uani 1.000000 8 S T P .
Pt1 Pt 0.5 0.5 0.395685(7) 0.01257(6) Uani 1.000000 4 S T P .
S1 S 0.7586(5) 0.4212(3) 0.39827(18) 0.0177(6) Uani 0.500000 1 . . . 1
N1 N 1.0 0.0 0.5 0.0093(10) Uani 1.000000 8 S T P .
C1 C 0.7960(3) 0.3733(3) 0.33244(11) 0.0185(5) Uani 1.000000 1 . . . .
C4 C 0.7107(5) 0.0706(6) 0.5 0.0369(12) Uani 1.000000 2 DS T P .
C2 C 0.9520(3) 0.2972(4) 0.32220(12) 0.0245(6) Uani 1.000000 1 . . . .
H2a H 1.0128(10) 0.3623(13) 0.2981(7) 0.0368(9) Uiso 1.000000 1 GR . . .
H2b H 1.0089(11) 0.286(2) 0.35531(17) 0.0368(9) Uiso 1.000000 1 GR . . .
H2c H 0.9357(3) 0.1941(11) 0.3066(8) 0.0368(9) Uiso 1.000000 1 GR . . .
C3 C 0.8617(6) 0.0331(6) 0.46425(19) 0.0151(10) Uani 0.500000 1 . . . .
O1 O 0.7005(5) 0.3749(5) 0.29776(19) 0.0161(9) Uani 0.500000 1 . . . 1
O1a O 0.7293(5) 0.4448(5) 0.29300(19) 0.0169(9) Uani 0.500000 1 . . . 2
S1a S 0.7373(5) 0.3760(3) 0.39345(17) 0.0175(6) Uani 0.500000 1 . . . 2
H4a H 0.670(8) -0.032(4) 0.5 0.06(2) Uiso 0.850000 2 DS T P .
H4b H 0.723(8) 0.180(2) 0.5 0.058(19) Uiso 0.900000 2 DS T P .
H3 H 0.865(4) -0.084(4) 0.4434(13) 0.038(10) Uiso 1.000000 1 . . . .
H4c H 0.643(6) 0.076(7) 0.5298(16) 0.06(2) Uiso 0.625000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.364(5) 5_655 ?
Yb1 O1 2.364(5) 4_565 ?
Yb1 O1 2.364(5) 7 ?
Yb1 O1 2.364(5) . ?
Yb1 O1 2.364(5) 6_665 ?
Yb1 O1 2.364(5) 2_655 ?
Yb1 O1 2.364(5) 3_565 ?
Yb1 O1 2.364(5) 8_665 ?
Yb1 O1a 2.300(4) 5_655 ?
Yb1 O1a 2.300(4) 4_565 ?
Yb1 O1a 2.300(4) 8_665 ?
Yb1 O1a 2.300(4) . ?
Yb1 O1a 2.300(4) 6_665 ?
Yb1 O1a 2.300(4) 2_655 ?
Yb1 O1a 2.300(4) 3_565 ?
Yb1 O1a 2.300(4) 7 ?
Pt1 S1 2.317(4) 2_655 ?
Pt1 S1 2.317(4) . ?
Pt1 S1 2.317(4) 6_665 ?
Pt1 S1 2.317(4) 3_565 ?
Pt1 S1a 2.295(4) . ?
Pt1 S1a 2.295(4) 3_565 ?
Pt1 S1a 2.295(4) 6_665 ?
Pt1 S1a 2.295(4) 2_655 ?
S1 C1 1.759(5) . ?
N1 C3 1.522(5) 9_756 ?
N1 C3 1.522(5) 11_646 ?
N1 C3 1.522(5) . ?
N1 C3 1.522(5) 14_556 ?
N1 C3 1.522(5) 3_665 ?
N1 C3 1.522(5) 10_666 ?
N1 C3 1.522(5) 2_645 ?
N1 C3 1.522(5) 6_755 ?
C1 C2 1.510(4) . ?
C1 O1 1.205(5) . ?
C1 O1a 1.310(5) . ?
C1 S1a 1.636(5) . ?
C4 C3 1.616(6) 14_556 ?
C4 C3 1.616(6) . ?
C4 H4a 0.948(19) . ?
C4 H4b 0.947(19) . ?
C4 H4c 0.958(19) 14_556 ?
C4 H4c 0.958(19) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.723(7) 3_665 ?
C3 C3 1.723(7) 2_645 ?
C3 C3 1.825(10) 14_556 ?
C3 H3 1.12(3) 3_665 ?
C3 H3 1.13(3) . ?

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
_geom_angle_publ_flag
O1 Yb1 O1 126.1(2) . 5_655 ?
O1 Yb1 O1 157.7(2) 7 . ?
O1 Yb1 O1 86.7(2) 8_665 3_565 ?
O1 Yb1 O1 157.7(2) 2_655 5_655 ?
O1 Yb1 O1 66.8(2) 7 6_665 ?
O1 Yb1 O1 74.58(11) 2_655 . ?
O1 Yb1 O1 126.1(2) 6_665 4_565 ?
O1 Yb1 O1 66.8(2) 3_565 5_655 ?
O1 Yb1 O1 126.1(2) 7 3_565 ?
O1 Yb1 O1 74.58(11) 3_565 . ?
O1 Yb1 O1 66.8(2) 8_665 . ?
O1 Yb1 O1 117.9(2) 3_565 2_655 ?
O1 Yb1 O1 157.7(2) 8_665 6_665 ?
O1 Yb1 O1 117.9(2) 4_565 5_655 ?
O1 Yb1 O1 74.58(11) 7 5_655 ?
O1 Yb1 O1 86.7(2) 4_565 . ?
O1 Yb1 O1 86.7(2) 7 2_655 ?
O1 Yb1 O1 66.8(2) 4_565 2_655 ?
O1 Yb1 O1 74.58(11) 7 4_565 ?
O1 Yb1 O1 157.7(2) 4_565 3_565 ?
O1 Yb1 O1 74.58(11) 8_665 5_655 ?
O1 Yb1 O1 86.7(2) 6_665 5_655 ?
O1 Yb1 O1 126.1(2) 8_665 2_655 ?
O1 Yb1 O1 117.9(2) 6_665 . ?
O1 Yb1 O1 74.58(11) 8_665 4_565 ?
O1 Yb1 O1 74.58(11) 6_665 2_655 ?
O1 Yb1 O1 74.58(11) 6_665 3_565 ?
O1 Yb1 O1 117.9(2) 8_665 7 ?
O1a Yb1 O1a 156.3(2) . 5_655 ?
O1a Yb1 O1a 62.6(2) 7 2_655 ?
O1a Yb1 O1a 76.84(10) 8_665 4_565 ?
O1a Yb1 O1a 125.4(2) 2_655 5_655 ?
O1a Yb1 O1a 76.84(10) 8_665 5_655 ?
O1a Yb1 O1a 76.84(10) 2_655 . ?
O1a Yb1 O1a 76.84(10) 7 5_655 ?
O1a Yb1 O1a 82.9(2) 3_565 5_655 ?
O1a Yb1 O1a 76.84(10) 7 4_565 ?
O1a Yb1 O1a 76.84(10) 3_565 . ?
O1a Yb1 O1a 156.3(2) 8_665 2_655 ?
O1a Yb1 O1a 123.0(2) 4_565 5_655 ?
O1a Yb1 O1a 123.0(2) 8_665 7 ?
O1a Yb1 O1a 62.6(2) 4_565 . ?
O1a Yb1 O1a 125.4(2) 7 . ?
O1a Yb1 O1a 82.9(2) 4_565 2_655 ?
O1a Yb1 O1a 156.3(2) 7 3_565 ?
O1a Yb1 O1a 125.4(2) 4_565 3_565 ?
O1a Yb1 O1a 82.9(2) 7 6_665 ?
O1a Yb1 O1a 62.6(2) 6_665 5_655 ?
O1a Yb1 O1a 82.9(2) 8_665 . ?
O1a Yb1 O1a 123.0(2) 6_665 . ?
O1a Yb1 O1a 62.6(2) 8_665 3_565 ?
O1a Yb1 O1a 76.84(10) 6_665 2_655 ?
O1a Yb1 O1a 125.4(2) 8_665 6_665 ?
O1a Yb1 O1a 76.84(10) 6_665 3_565 ?
O1a Yb1 O1a 156.3(2) 6_665 4_565 ?
O1a Yb1 O1a 123.0(2) 3_565 2_655 ?
S1 Pt1 S1 176.7(2) . 6_665 ?
S1 Pt1 S1 90.0 2_655 . ?
S1 Pt1 S1 90.0 2_655 6_665 ?
S1 Pt1 S1 90.0 3_565 6_665 ?
S1 Pt1 S1 90.0 3_565 . ?
S1 Pt1 S1 176.7(2) 2_655 3_565 ?
S1a Pt1 S1a 177.2(2) . 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.2(2) 2_655 3_565 ?
C1 S1 Pt1 102.4(2) . 6_665 ?
C3 N1 C3 111.1(2) 11_646 . ?
C3 N1 C3 180.0 10_666 2_645 ?
C3 N1 C3 106.3(4) . 6_755 ?
C3 N1 C3 68.95(19) 11_646 14_556 ?
C3 N1 C3 68.95(19) 3_665 6_755 ?
C3 N1 C3 111.05(19) 14_556 2_645 ?
C3 N1 C3 68.9(2) 3_665 . ?
C3 N1 C3 73.7(4) 11_646 2_645 ?
C3 N1 C3 68.9(2) 2_645 6_755 ?
C3 N1 C3 111.05(19) 10_666 . ?
C3 N1 C3 68.95(19) 2_645 . ?
C3 N1 C3 68.9(2) 10_666 14_556 ?
C3 N1 C3 106.3(4) 2_645 3_665 ?
C3 N1 C3 106.3(4) 14_556 9_756 ?
C3 N1 C3 73.7(4) 9_756 6_755 ?
C3 N1 C3 180.0 11_646 3_665 ?
C3 N1 C3 180.0 9_756 . ?
C3 N1 C3 68.9(2) 11_646 9_756 ?
C3 N1 C3 111.05(19) 9_756 3_665 ?
C3 N1 C3 111.1(2) 10_666 6_755 ?
C3 N1 C3 111.1(2) 9_756 2_645 ?
C3 N1 C3 73.7(4) 10_666 3_665 ?
C3 N1 C3 180.0 14_556 6_755 ?
C3 N1 C3 68.95(19) 10_666 9_756 ?
C3 N1 C3 73.7(4) 14_556 . ?
C3 N1 C3 106.3(4) 10_666 11_646 ?
C3 N1 C3 111.1(2) 14_556 3_665 ?
C3 N1 C3 111.05(19) 11_646 6_755 ?
O1 C1 S1 125.1(3) . . ?
S1a C1 O1a 126.2(3) . . ?
C3 C4 C3 68.8(4) 14_556 . ?
H4a C4 C3 97(4) . . ?
H4a C4 C3 97(4) . 14_556 ?
H4b C4 C3 96(3) . . ?
H4b C4 C3 96(3) . 14_556 ?
H4b C4 H4a 165(6) . . ?
H4c C4 C3 93(4) 14_556 . ?
H4c C4 C3 93(4) . 14_556 ?
H4c C4 C3 161(4) 14_556 14_556 ?
H4c C4 C3 161(4) . . ?
H4c C4 H4a 80(4) 14_556 . ?
H4c C4 H4a 80(4) . . ?
H4c C4 H4b 91(4) . . ?
H4c C4 H4b 91(4) 14_556 . ?
H4c C4 H4c 105(7) . 14_556 ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C4 C3 N1 108.8(3) . 6_755 ?
C3 C3 N1 55.53(8) 2_645 6_755 ?
C3 C3 N1 53.17(19) 14_556 6_755 ?
C3 C3 N1 55.53(9) 3_665 6_755 ?
C3 C3 C4 125.4(4) 3_665 . ?
C3 C3 C4 55.61(18) 14_556 . ?
C3 C3 C4 126.0(4) 2_645 . ?
H3 C3 N1 96.0(18) 3_665 6_755 ?
H3 C3 N1 95.5(18) . 6_755 ?
H3 C3 C4 117.5(18) . . ?
H3 C3 C4 116.5(18) 3_665 . ?
H3 C3 C3 116.1(18) . 3_665 ?
H3 C3 C3 40.5(18) 3_665 3_665 ?
C1 O1 Yb1 151.3(3) . 5_655 ?
C1 O1a Yb1 146.7(3) . 5_655 ?
C1 S1a Pt1 107.6(2) . 6_665 ?

_olex2_date_sample_data_collection 22.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0124
C4 H4b 1 0.9600 0.0200 0.0129
C4 H4c 1 0.9600 0.0200 0.0018
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Er
_database_code_depnum_ccdc_archive 'CCDC 1526325'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Er O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Er N O8 Pt2 S8'
_chemical_formula_weight         1288.56
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Er -0.12730 5.10226 27.65630 16.42850 14.97790 2.98233 2.07356 0.22354 11.36040
105.70300 5.92046022415
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.5857(3)
_cell_length_b                   8.5857(3)
_cell_length_c                   25.5107(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1880.50(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    10.116
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0483 after correction.
The Ratio of minimum to maximum transmission is 0.7960.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2755
_exptl_crystal_description       plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31009
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                994
_reflns_number_total             1213
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.3087
_refine_diff_density_min         -0.7634
_refine_diff_density_rms         0.1739
_refine_ls_d_res_high            0.7503
_refine_ls_d_res_low             8.5857
_refine_ls_goodness_of_fit_ref   1.0967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1213
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0140
_refine_ls_restrained_S_all      1.0953
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+1.8819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0322
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: O1(0.5) O1a(0.5) S1(0.5) S1a(0.5) C3(0.5) H4c(0.6) H4b(0.47)
 H4a(0.43)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.604415(6) 0.01239(5) Uani 1.000000 4 S T P .
Er1 Er 0.5 0.5 0.75 0.01047(6) Uani 1.000000 8 S T P .
S1 S 0.4226(3) 0.2420(4) 0.60151(15) 0.0173(5) Uani 0.500000 1 . . . 1
C1 C 0.3730(3) 0.2032(3) 0.66732(9) 0.0181(5) Uani 1.000000 1 . . . .
C2 C 0.2978(3) 0.0473(3) 0.67738(10) 0.0245(6) Uani 1.000000 1 . . . .
O1 O 0.3710(4) 0.2996(4) 0.70177(15) 0.0144(7) Uani 0.500000 1 . . . 1
N1 N 1.0 0.0 0.5 0.0094(9) Uani 1.000000 8 S T P .
O1a O 0.4475(4) 0.2690(4) 0.70679(14) 0.0151(7) Uani 0.500000 1 . . . 2
S1a S 0.3759(3) 0.2621(4) 0.60650(15) 0.0169(5) Uani 0.500000 1 . . . 2
C3 C 0.8611(5) 0.0321(5) 0.53548(17) 0.0137(9) Uani 0.500000 1 . . . .
C4 C 0.7105(4) 0.0702(5) 0.5 0.0359(10) Uani 1.000000 2 DS T P .
H2a H 0.290(2) -0.0108(9) 0.64440(16) 0.0368(9) Uiso 1.000000 1 GR . . .
H2b H 0.3609(12) -0.0117(9) 0.7025(6) 0.0368(9) Uiso 1.000000 1 GR . . .
H2c H 0.1932(9) 0.0631(3) 0.6918(7) 0.0368(9) Uiso 1.000000 1 GR . . .
H3 H 0.915(3) 0.131(3) 0.5558(12) 0.036(8) Uiso 1.000000 1 . . . .
H4a H 0.668(6) -0.031(3) 0.5 0.052(17) Uiso 0.860000 2 DS T P .
H4b H 0.719(6) 0.179(2) 0.5 0.051(14) Uiso 0.940000 2 DS T P .
H4c H 0.645(5) 0.073(6) 0.4699(13) 0.051(16) Uiso 0.600000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.314(4) 2_655 ?
Pt1 S1 2.314(4) 6_665 ?
Pt1 S1 2.314(4) . ?
Pt1 S1 2.314(4) 3_565 ?
Pt1 S1a 2.305(4) 2_655 ?
Pt1 S1a 2.305(4) 3_565 ?
Pt1 S1a 2.305(4) . ?
Pt1 S1a 2.305(4) 6_665 ?
Er1 O1 2.387(3) 3_565 ?
Er1 O1 2.387(3) . ?
Er1 O1 2.387(3) 2_655 ?
Er1 O1 2.387(3) 5_656 ?
Er1 O1 2.387(3) 4_566 ?
Er1 O1 2.387(3) 6_665 ?
Er1 O1 2.387(3) 8_666 ?
Er1 O1 2.387(3) 7_556 ?
Er1 O1a 2.314(3) . ?
Er1 O1a 2.314(3) 5_656 ?
Er1 O1a 2.314(3) 7_556 ?
Er1 O1a 2.314(3) 2_655 ?
Er1 O1a 2.314(3) 6_665 ?
Er1 O1a 2.314(3) 8_666 ?
Er1 O1a 2.314(3) 4_566 ?
Er1 O1a 2.314(3) 3_565 ?
S1 C1 1.764(4) . ?
C1 C2 1.508(3) . ?
C1 O1 1.208(4) . ?
C1 O1a 1.320(4) . ?
C1 S1a 1.632(5) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
N1 C3 1.522(4) 2_645 ?
N1 C3 1.522(4) 10_666 ?
N1 C3 1.522(4) 3_665 ?
N1 C3 1.522(4) 9_756 ?
N1 C3 1.522(4) 11_646 ?
N1 C3 1.522(4) . ?
N1 C3 1.522(4) 6_755 ?
N1 C3 1.522(4) 14_556 ?
C3 C3 1.731(6) 3_665 ?
C3 C3 1.810(9) 14_556 ?
C3 C3 1.731(6) 2_645 ?
C3 C4 1.612(5) 14_556 ?
C3 H3 1.10(3) . ?
C3 H3 1.13(3) 2_645 ?
C4 H4a 0.944(19) . ?
C4 H4b 0.935(19) . ?
C4 H4c 0.950(18) . ?
C4 H4c 0.950(18) 14_556 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 176.32(19) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 176.32(19) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.36(19) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 177.36(19) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Er1 O1 66.25(18) 5_656 2_655 ?
O1 Er1 O1 159.08(17) 4_566 2_655 ?
O1 Er1 O1 74.59(8) 7_556 4_566 ?
O1 Er1 O1 117.95(18) 5_656 4_566 ?
O1 Er1 O1 74.59(9) 5_656 8_666 ?
O1 Er1 O1 117.95(18) 6_665 . ?
O1 Er1 O1 159.08(17) 7_556 6_665 ?
O1 Er1 O1 74.59(8) 6_665 3_565 ?
O1 Er1 O1 66.25(18) 4_566 3_565 ?
O1 Er1 O1 124.74(17) 6_665 5_656 ?
O1 Er1 O1 87.80(18) 5_656 . ?
O1 Er1 O1 124.74(17) 7_556 2_655 ?
O1 Er1 O1 159.08(17) 5_656 3_565 ?
O1 Er1 O1 159.08(17) . 8_666 ?
O1 Er1 O1 66.25(18) 6_665 8_666 ?
O1 Er1 O1 87.80(18) 2_655 8_666 ?
O1 Er1 O1 74.59(9) 6_665 2_655 ?
O1 Er1 O1 74.59(9) 2_655 . ?
O1 Er1 O1 87.80(18) 6_665 4_566 ?
O1 Er1 O1 124.74(17) 3_565 8_666 ?
O1 Er1 O1 66.25(18) 7_556 . ?
O1 Er1 O1 74.59(8) 3_565 . ?
O1 Er1 O1 87.80(18) 7_556 3_565 ?
O1 Er1 O1 117.95(18) 3_565 2_655 ?
O1 Er1 O1 74.59(9) 7_556 5_656 ?
O1 Er1 O1 74.59(8) 4_566 8_666 ?
O1 Er1 O1 124.74(17) 4_566 . ?
O1 Er1 O1 117.95(18) 7_556 8_666 ?
O1a Er1 O1a 124.12(18) . 8_666 ?
O1a Er1 O1a 123.09(18) 6_665 . ?
O1a Er1 O1a 61.96(18) 7_556 3_565 ?
O1a Er1 O1a 61.96(18) 2_655 8_666 ?
O1a Er1 O1a 157.54(18) 6_665 5_656 ?
O1a Er1 O1a 76.88(8) 2_655 . ?
O1a Er1 O1a 123.09(18) 5_656 4_566 ?
O1a Er1 O1a 157.54(18) 3_565 8_666 ?
O1a Er1 O1a 76.88(8) 6_665 3_565 ?
O1a Er1 O1a 76.88(8) 3_565 . ?
O1a Er1 O1a 83.86(19) 7_556 . ?
O1a Er1 O1a 123.09(18) 3_565 2_655 ?
O1a Er1 O1a 124.12(18) 7_556 6_665 ?
O1a Er1 O1a 76.88(8) 4_566 8_666 ?
O1a Er1 O1a 83.86(19) 6_665 8_666 ?
O1a Er1 O1a 157.54(18) 4_566 . ?
O1a Er1 O1a 76.88(8) 6_665 2_655 ?
O1a Er1 O1a 124.12(18) 4_566 2_655 ?
O1a Er1 O1a 61.96(18) 6_665 4_566 ?
O1a Er1 O1a 83.86(19) 4_566 3_565 ?
O1a Er1 O1a 123.09(18) 7_556 8_666 ?
O1a Er1 O1a 76.88(8) 5_656 8_666 ?
O1a Er1 O1a 157.54(18) 7_556 2_655 ?
O1a Er1 O1a 61.96(18) 5_656 . ?
O1a Er1 O1a 76.88(8) 7_556 4_566 ?
O1a Er1 O1a 83.86(19) 5_656 2_655 ?
O1a Er1 O1a 124.12(18) 5_656 3_565 ?
O1a Er1 O1a 76.88(8) 7_556 5_656 ?
C1 S1 Pt1 102.69(18) . 3_565 ?
O1 C1 S1 124.5(3) . . ?
S1a C1 O1a 125.9(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 O1 Er1 149.6(3) . 8_666 ?
C3 N1 C3 107.0(3) 14_556 9_756 ?
C3 N1 C3 107.0(3) 10_666 11_646 ?
C3 N1 C3 110.71(17) 10_666 6_755 ?
C3 N1 C3 180.0 14_556 6_755 ?
C3 N1 C3 69.29(17) 11_646 14_556 ?
C3 N1 C3 110.71(17) 14_556 2_645 ?
C3 N1 C3 180.0 10_666 2_645 ?
C3 N1 C3 110.71(17) 11_646 . ?
C3 N1 C3 107.0(3) 2_645 3_665 ?
C3 N1 C3 180.0 11_646 3_665 ?
C3 N1 C3 73.0(3) 14_556 . ?
C3 N1 C3 180.0 . 9_756 ?
C3 N1 C3 110.71(17) 14_556 3_665 ?
C3 N1 C3 73.0(3) 6_755 9_756 ?
C3 N1 C3 69.29(17) 11_646 9_756 ?
C3 N1 C3 107.0(3) 6_755 . ?
C3 N1 C3 110.71(17) 11_646 6_755 ?
C3 N1 C3 110.71(17) 3_665 9_756 ?
C3 N1 C3 73.0(3) 11_646 2_645 ?
C3 N1 C3 69.29(17) 3_665 . ?
C3 N1 C3 69.29(17) 10_666 9_756 ?
C3 N1 C3 69.29(17) 3_665 6_755 ?
C3 N1 C3 73.0(3) 10_666 3_665 ?
C3 N1 C3 110.71(17) 2_645 9_756 ?
C3 N1 C3 69.29(17) 10_666 14_556 ?
C3 N1 C3 69.29(17) 2_645 . ?
C3 N1 C3 69.29(17) 2_645 6_755 ?
C3 N1 C3 110.71(17) 10_666 . ?
C1 O1a Er1 145.6(3) . 8_666 ?
C1 S1a Pt1 107.65(19) . 3_565 ?
C3 C3 N1 55.35(7) 2_645 9_756 ?
C3 C3 N1 53.51(17) 14_556 9_756 ?
C3 C3 N1 55.35(7) 3_665 9_756 ?
C4 C3 N1 109.3(3) 14_556 9_756 ?
C4 C3 C3 126.7(3) 14_556 2_645 ?
H3 C3 N1 95.1(16) . 9_756 ?
H3 C3 N1 93.7(15) 2_645 9_756 ?
H3 C3 C3 115.7(15) . 2_645 ?
H3 C3 C3 38.4(15) 2_645 2_645 ?
H3 C3 C4 119.0(15) 2_645 14_556 ?
H3 C3 C4 116.5(16) . 14_556 ?
C3 C4 C3 68.3(3) . 14_556 ?
H4a C4 C3 97(3) . 14_556 ?
H4a C4 C3 97(3) . . ?
H4b C4 C3 98(2) . 14_556 ?
H4b C4 C3 98(2) . . ?
H4b C4 H4a 162(4) . . ?
H4c C4 C3 159(3) 14_556 14_556 ?
H4c C4 C3 91(3) 14_556 . ?
H4c C4 C3 91(3) . 14_556 ?
H4c C4 C3 159(3) . . ?
H4c C4 H4a 78(3) . . ?
H4c C4 H4a 78(3) 14_556 . ?
H4c C4 H4b 91(3) . . ?
H4c C4 H4b 91(3) 14_556 . ?
H4c C4 H4c 108(6) 14_556 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0158
C4 H4b 1 0.9600 0.0200 0.0248
C4 H4c 1 0.9600 0.0200 0.0095
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Tb
_database_code_depnum_ccdc_archive 'CCDC 1526326'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Tb, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pt2 S8 Tb'
_chemical_formula_weight         1280.23
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Tb -0.07738 4.17970 25.89760 18.21850 14.31670 2.95354 2.24256 0.19614 12.66480
115.36200 3.5832400322
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6049(3)
_cell_length_b                   8.6049(3)
_cell_length_c                   25.4824(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1886.83(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_exptl_absorpt_coefficient_mu    9.733
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8415.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2532
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27238
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.37
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                825
_reflns_number_total             1042
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1325
_refine_diff_density_min         -0.8976
_refine_diff_density_rms         0.2364
_refine_ls_d_res_high            0.7901
_refine_ls_d_res_low             8.6049
_refine_ls_goodness_of_fit_ref   1.0857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1042
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.0840
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+3.6999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0390
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) C3(0.5) O1(0.5) O1a(0.5) S1a(0.5) H4a(0.455) H4b(0.385)
 H4c(0.66)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.604652(9) 0.01344(8) Uani 1.000000 4 S T P .
Tb1 Tb 0.5 0.5 0.75 0.01155(10) Uani 1.000000 8 S T P .
S1 S 0.2426(6) 0.5762(5) 0.6012(2) 0.0188(8) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.0100(14) Uani 1.000000 8 S T P .
C4 C -0.0685(8) 0.7111(7) 0.5 0.0364(16) Uani 1.000000 2 DS T P .
C1 C 0.2021(4) 0.6273(4) 0.66680(15) 0.0210(8) Uani 1.000000 1 . . . .
C2 C 0.0457(4) 0.7022(5) 0.67649(15) 0.0250(9) Uani 1.000000 1 . . . .
H2a H -0.0132(12) 0.705(3) 0.6436(3) 0.0375(13) Uiso 1.000000 1 GR . . .
H2b H -0.0119(12) 0.6414(17) 0.7026(7) 0.0375(13) Uiso 1.000000 1 GR . . .
H2c H 0.0609(4) 0.8082(11) 0.6896(9) 0.0375(13) Uiso 1.000000 1 GR . . .
C3 C -0.0318(7) 0.8616(8) 0.5356(3) 0.0143(16) Uani 0.500000 1 . . . .
O1 O 0.2974(6) 0.6337(6) 0.7011(2) 0.0136(11) Uani 0.500000 1 . . . 1
O1a O 0.2643(6) 0.5487(6) 0.7066(2) 0.0162(11) Uani 0.500000 1 . . . 2
S1a S 0.2625(6) 0.6246(4) 0.6066(2) 0.0176(8) Uani 0.500000 1 . . . 2
H4a H -0.177(3) 0.727(7) 0.5 0.034(18) Uiso 0.910000 2 DS T P .
H4b H 0.033(4) 0.669(8) 0.5 0.03(2) Uiso 0.770000 2 DS T P .
H3 H 0.088(5) 0.868(5) 0.5560(15) 0.031(11) Uiso 1.000000 1 . . . .
H4c H -0.074(7) 0.651(6) 0.5314(14) 0.035(19) Uiso 0.660000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.311(6) 6_665 ?
Pt1 S1 2.311(6) 2_655 ?
Pt1 S1 2.311(6) 3_565 ?
Pt1 S1 2.311(6) . ?
Pt1 S1a 2.308(6) 6_665 ?
Pt1 S1a 2.308(6) 3_565 ?
Pt1 S1a 2.308(6) . ?
Pt1 S1a 2.308(6) 2_655 ?
Tb1 O1 2.433(5) 6_665 ?
Tb1 O1 2.433(5) . ?
Tb1 O1 2.433(5) 5_656 ?
Tb1 O1 2.433(5) 3_565 ?
Tb1 O1 2.433(5) 7_556 ?
Tb1 O1 2.433(5) 2_655 ?
Tb1 O1 2.433(5) 4_566 ?
Tb1 O1 2.433(5) 8_666 ?
Tb1 O1a 2.348(5) 2_655 ?
Tb1 O1a 2.348(5) 7_556 ?
Tb1 O1a 2.348(5) . ?
Tb1 O1a 2.348(5) 6_665 ?
Tb1 O1a 2.348(5) 5_656 ?
Tb1 O1a 2.348(5) 4_566 ?
Tb1 O1a 2.348(5) 3_565 ?
Tb1 O1a 2.348(5) 8_666 ?
S1 C1 1.764(7) . ?
N1 C3 1.521(6) 2_665 ?
N1 C3 1.521(6) 14_556 ?
N1 C3 1.521(6) . ?
N1 C3 1.521(6) 9_576 ?
N1 C3 1.521(6) 6_575 ?
N1 C3 1.521(6) 10_466 ?
N1 C3 1.521(6) 3_465 ?
N1 C3 1.521(6) 11_666 ?
C4 C3 1.612(8) 14_556 ?
C4 C3 1.612(8) . ?
C4 H4a 0.949(19) . ?
C4 H4b 0.947(19) . ?
C4 H4c 0.956(19) . ?
C4 H4c 0.956(19) 14_556 ?
C1 C2 1.512(5) . ?
C1 O1 1.199(6) . ?
C1 O1a 1.331(6) . ?
C1 S1a 1.621(7) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.813(13) 14_556 ?
C3 C3 1.728(9) 2_665 ?
C3 C3 1.728(9) 3_465 ?
C3 H3 1.10(4) 3_465 ?
C3 H3 1.16(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
_geom_angle_publ_flag
S1 Pt1 S1 175.6(3) . 6_665 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 175.6(3) 2_655 3_565 ?
S1a Pt1 S1a 177.6(3) . 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 177.6(3) 2_655 3_565 ?
O1 Tb1 O1 74.76(12) 6_665 2_655 ?
O1 Tb1 O1 65.5(2) 4_566 2_655 ?
O1 Tb1 O1 74.76(12) 8_666 4_566 ?
O1 Tb1 O1 123.6(2) 6_665 4_566 ?
O1 Tb1 O1 88.5(2) 6_665 5_656 ?
O1 Tb1 O1 160.2(2) 7_556 . ?
O1 Tb1 O1 118.3(2) 8_666 7_556 ?
O1 Tb1 O1 123.6(2) 7_556 3_565 ?
O1 Tb1 O1 160.2(2) 4_566 3_565 ?
O1 Tb1 O1 65.5(2) 7_556 6_665 ?
O1 Tb1 O1 118.3(2) 6_665 . ?
O1 Tb1 O1 123.6(2) 8_666 2_655 ?
O1 Tb1 O1 74.76(11) 6_665 3_565 ?
O1 Tb1 O1 123.6(2) . 5_656 ?
O1 Tb1 O1 74.76(12) 7_556 5_656 ?
O1 Tb1 O1 160.2(2) 2_655 5_656 ?
O1 Tb1 O1 88.5(2) 7_556 2_655 ?
O1 Tb1 O1 74.76(12) 2_655 . ?
O1 Tb1 O1 74.76(11) 7_556 4_566 ?
O1 Tb1 O1 65.5(2) 3_565 5_656 ?
O1 Tb1 O1 65.5(2) 8_666 . ?
O1 Tb1 O1 74.76(11) 3_565 . ?
O1 Tb1 O1 88.5(2) 8_666 3_565 ?
O1 Tb1 O1 118.3(2) 3_565 2_655 ?
O1 Tb1 O1 160.2(2) 8_666 6_665 ?
O1 Tb1 O1 118.3(2) 4_566 5_656 ?
O1 Tb1 O1 88.5(2) 4_566 . ?
O1 Tb1 O1 74.76(11) 8_666 5_656 ?
O1a Tb1 O1a 159.4(3) . 5_656 ?
O1a Tb1 O1a 122.0(3) 7_556 . ?
O1a Tb1 O1a 60.5(3) 8_666 3_565 ?
O1a Tb1 O1a 122.0(3) 2_655 5_656 ?
O1a Tb1 O1a 85.0(3) 7_556 6_665 ?
O1a Tb1 O1a 77.19(11) 2_655 . ?
O1a Tb1 O1a 159.4(3) 6_665 4_566 ?
O1a Tb1 O1a 85.0(3) 3_565 5_656 ?
O1a Tb1 O1a 159.4(3) 7_556 3_565 ?
O1a Tb1 O1a 77.19(11) 3_565 . ?
O1a Tb1 O1a 85.0(3) 8_666 . ?
O1a Tb1 O1a 123.8(3) 3_565 2_655 ?
O1a Tb1 O1a 122.0(3) 8_666 6_665 ?
O1a Tb1 O1a 123.8(3) 4_566 5_656 ?
O1a Tb1 O1a 77.19(11) 7_556 5_656 ?
O1a Tb1 O1a 60.5(3) 4_566 . ?
O1a Tb1 O1a 60.5(3) 7_556 2_655 ?
O1a Tb1 O1a 85.0(3) 4_566 2_655 ?
O1a Tb1 O1a 77.19(11) 7_556 4_566 ?
O1a Tb1 O1a 122.0(3) 4_566 3_565 ?
O1a Tb1 O1a 77.19(11) 8_666 5_656 ?
O1a Tb1 O1a 60.5(3) 6_665 5_656 ?
O1a Tb1 O1a 159.4(3) 8_666 2_655 ?
O1a Tb1 O1a 123.8(3) 6_665 . ?
O1a Tb1 O1a 77.19(11) 8_666 4_566 ?
O1a Tb1 O1a 77.19(11) 6_665 2_655 ?
O1a Tb1 O1a 77.19(11) 6_665 3_565 ?
O1a Tb1 O1a 123.8(3) 8_666 7_556 ?
C1 S1 Pt1 102.9(3) . 6_665 ?
C3 N1 C3 73.1(5) 14_556 . ?
C3 N1 C3 73.1(5) 10_466 3_465 ?
C3 N1 C3 110.8(3) . 11_666 ?
C3 N1 C3 106.9(5) 14_556 9_576 ?
C3 N1 C3 110.8(2) 6_575 11_666 ?
C3 N1 C3 110.8(3) 9_576 3_465 ?
C3 N1 C3 106.9(5) 6_575 . ?
C3 N1 C3 110.8(2) 14_556 3_465 ?
C3 N1 C3 180.0 3_465 11_666 ?
C3 N1 C3 110.8(3) 10_466 . ?
C3 N1 C3 69.2(2) 3_465 . ?
C3 N1 C3 69.2(3) 10_466 9_576 ?
C3 N1 C3 69.2(3) 3_465 6_575 ?
C3 N1 C3 110.8(2) 9_576 2_665 ?
C3 N1 C3 73.1(5) 2_665 11_666 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 69.2(3) 2_665 . ?
C3 N1 C3 110.8(3) 14_556 2_665 ?
C3 N1 C3 69.2(2) 2_665 6_575 ?
C3 N1 C3 106.9(5) 10_466 11_666 ?
C3 N1 C3 106.9(5) 2_665 3_465 ?
C3 N1 C3 110.8(2) 10_466 6_575 ?
C3 N1 C3 69.2(3) 9_576 11_666 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 69.2(2) 10_466 14_556 ?
C3 N1 C3 73.1(5) 9_576 6_575 ?
C3 N1 C3 69.2(2) 14_556 11_666 ?
C3 C4 C3 68.4(5) . 14_556 ?
H4a C4 C3 94(3) . . ?
H4a C4 C3 94(3) . 14_556 ?
H4b C4 C3 97(4) . 14_556 ?
H4b C4 C3 97(4) . . ?
H4b C4 H4a 166(6) . . ?
H4c C4 C3 89(4) . . ?
H4c C4 C3 157(4) . 14_556 ?
H4c C4 C3 89(4) 14_556 14_556 ?
H4c C4 C3 157(4) 14_556 . ?
H4c C4 H4a 92(4) 14_556 . ?
H4c C4 H4a 92(4) . . ?
H4c C4 H4b 81(4) . . ?
H4c C4 H4b 81(4) 14_556 . ?
H4c C4 H4c 114(7) . 14_556 ?
O1 C1 S1 124.5(4) . . ?
S1a C1 O1a 125.8(4) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C4 C3 N1 109.2(4) 14_556 10_466 ?
C3 C3 N1 55.40(16) 2_665 10_466 ?
C3 C3 N1 53.4(3) 14_556 10_466 ?
C3 C3 N1 55.40(7) 3_465 10_466 ?
C3 C3 C4 125.3(4) 3_465 14_556 ?
C3 C3 C4 55.8(3) 14_556 14_556 ?
C3 C3 C4 126.3(5) 2_665 14_556 ?
H3 C3 N1 94(2) . 10_466 ?
H3 C3 N1 97(2) 3_465 10_466 ?
H3 C3 C4 115(2) 3_465 14_556 ?
H3 C3 C4 117(2) . 14_556 ?
H3 C3 C3 41(2) 3_465 3_465 ?
H3 C3 C3 116(2) . 3_465 ?
C1 O1 Tb1 147.3(4) . 5_656 ?
C1 O1a Tb1 142.8(4) . 5_656 ?
C1 S1a Pt1 108.1(3) . 6_665 ?

_olex2_date_sample_data_collection 26.03.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0115
C4 H4b 1 0.9600 0.0200 0.0132
C4 H4c 1 0.9600 0.0200 0.0045
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Gd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526327'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Gd N O8 Pt2 S8'
_chemical_formula_weight         1278.56
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6800(4)
_cell_length_b                   8.6800(4)
_cell_length_c                   25.8359(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1946.54(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    9.321
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1141 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.7538.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1813
_exptl_crystal_description       plate
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28211
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                967
_reflns_number_total             1205
_reflns_threshold_expression     I>=2u(I)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.8886
_refine_diff_density_min         -1.2158
_refine_diff_density_rms         0.2850
_refine_ls_d_res_high            0.7608
_refine_ls_d_res_low             8.6800
_refine_ls_goodness_of_fit_ref   1.0425
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0210
_refine_ls_restrained_S_all      1.0411
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0740
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4c
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4c(0.36) H4b(0.64)
4.a Idealised Me refined as rotating group:
 C2(H2c,H2a,H2b)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.606235(8) 0.02646(13) Uani 1.000000 4 S T P .
Gd1 Gd 0.5 0.5 0.75 0.02078(14) Uani 1.000000 8 S T P .
S1 S 0.2461(7) 0.4197(5) 0.6035(3) 0.0364(9) Uani 0.500000 1 . . . 1
N1 N 0.0 0.0 0.5 0.0228(15) Uani 1.000000 8 S T P .
C1 C 0.2042(4) 0.3703(4) 0.66711(12) 0.0307(7) Uani 1.000000 1 . . . .
O1 O 0.2964(7) 0.3714(6) 0.7028(3) 0.0336(13) Uani 0.500000 1 . . . 1
C2 C 0.0502(5) 0.2959(5) 0.67634(15) 0.0446(10) Uani 1.000000 1 . . . .
H2c H -0.0042(14) 0.352(2) 0.7027(8) 0.0669(14) Uiso 1.000000 1 GR . . .
H2a H -0.0087(13) 0.297(3) 0.6449(3) 0.0669(14) Uiso 1.000000 1 GR . . .
H2b H 0.0651(5) 0.1913(11) 0.6873(11) 0.0669(14) Uiso 1.000000 1 GR . . .
C4 C 0.2878(7) 0.0665(9) 0.5 0.0651(18) Uani 1.000000 2 DS T P .
C3 C 0.1367(7) 0.0295(7) 0.5348(3) 0.0315(14) Uani 0.500000 1 . . . .
O1a O 0.2663(7) 0.4441(7) 0.7056(3) 0.0346(13) Uani 0.500000 1 . . . 2
S1a S 0.2687(6) 0.3695(5) 0.6071(2) 0.0384(9) Uani 0.500000 1 . . . 2
H3 H 0.086(5) 0.123(4) 0.5534(17) 0.063(13) Uiso 1.000000 1 . . . .
H4a H 0.335(8) -0.032(4) 0.5 0.09(3) Uiso 1.000000 2 DS T P .
H4c H 0.253(11) 0.171(4) 0.5 0.09(3) Uiso 0.720000 2 DS T P .
H4b H 0.360(6) 0.095(8) 0.4738(19) 0.10(3) Uiso 0.640000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.312(6) 2_655 ?
Pt1 S1 2.312(6) 3_565 ?
Pt1 S1 2.312(6) 6_665 ?
Pt1 S1 2.312(6) . ?
Pt1 S1a 2.305(6) 2_655 ?
Pt1 S1a 2.305(6) 6_665 ?
Pt1 S1a 2.305(6) . ?
Pt1 S1a 2.305(6) 3_565 ?
Gd1 O1 2.420(6) 5_656 ?
Gd1 O1 2.420(6) . ?
Gd1 O1 2.420(6) 8_666 ?
Gd1 O1 2.420(6) 3_565 ?
Gd1 O1 2.420(6) 6_665 ?
Gd1 O1 2.420(6) 2_655 ?
Gd1 O1 2.420(6) 4_566 ?
Gd1 O1 2.420(6) 7_556 ?
Gd1 O1a 2.380(6) 2_655 ?
Gd1 O1a 2.380(6) 6_665 ?
Gd1 O1a 2.380(6) . ?
Gd1 O1a 2.380(6) 5_656 ?
Gd1 O1a 2.380(6) 8_666 ?
Gd1 O1a 2.380(6) 4_566 ?
Gd1 O1a 2.380(6) 3_565 ?
Gd1 O1a 2.380(6) 7_556 ?
S1 C1 1.738(7) . ?
N1 C3 1.511(6) 2 ?
N1 C3 1.511(6) 14_556 ?
N1 C3 1.511(6) . ?
N1 C3 1.511(6) 9_556 ?
N1 C3 1.511(6) 6 ?
N1 C3 1.511(6) 11_556 ?
N1 C3 1.511(6) 3 ?
N1 C3 1.511(6) 10_556 ?
C1 O1 1.221(7) . ?
C1 C2 1.504(5) . ?
C1 O1a 1.301(7) . ?
C1 S1a 1.649(7) . ?
C2 H2c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C4 C3 1.623(8) 14_556 ?
C4 C3 1.623(8) . ?
C4 H4a 0.948(19) . ?
C4 H4c 0.96(2) . ?
C4 H4b 0.953(19) 14_556 ?
C4 H4b 0.953(19) . ?
C3 C3 1.799(14) 14_556 ?
C3 C3 1.716(9) 2 ?
C3 C3 1.716(9) 3 ?
C3 H3 1.11(4) 3 ?
C3 H3 1.04(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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 176.5(3) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 176.5(3) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 178.9(3) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 178.9(3) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Gd1 O1 65.2(3) 5_656 2_655 ?
O1 Gd1 O1 158.0(3) 4_566 2_655 ?
O1 Gd1 O1 75.30(15) 7_556 4_566 ?
O1 Gd1 O1 119.5(3) 5_656 4_566 ?
O1 Gd1 O1 75.30(13) 5_656 8_666 ?
O1 Gd1 O1 119.5(3) 6_665 . ?
O1 Gd1 O1 158.0(3) 7_556 6_665 ?
O1 Gd1 O1 75.30(15) 6_665 3_565 ?
O1 Gd1 O1 65.2(3) 4_566 3_565 ?
O1 Gd1 O1 86.1(3) 6_665 5_656 ?
O1 Gd1 O1 125.1(3) 5_656 . ?
O1 Gd1 O1 86.1(3) 7_556 2_655 ?
O1 Gd1 O1 158.0(3) 5_656 3_565 ?
O1 Gd1 O1 158.0(3) . 8_666 ?
O1 Gd1 O1 65.2(3) 6_665 8_666 ?
O1 Gd1 O1 125.1(3) 2_655 8_666 ?
O1 Gd1 O1 75.30(13) 6_665 2_655 ?
O1 Gd1 O1 75.30(13) 2_655 . ?
O1 Gd1 O1 125.1(3) 6_665 4_566 ?
O1 Gd1 O1 86.1(3) 3_565 8_666 ?
O1 Gd1 O1 65.2(3) 7_556 . ?
O1 Gd1 O1 75.30(15) 3_565 . ?
O1 Gd1 O1 125.1(3) 7_556 3_565 ?
O1 Gd1 O1 119.5(3) 3_565 2_655 ?
O1 Gd1 O1 75.30(13) 7_556 5_656 ?
O1 Gd1 O1 75.30(15) 4_566 8_666 ?
O1 Gd1 O1 86.1(3) 4_566 . ?
O1 Gd1 O1 119.5(3) 7_556 8_666 ?
O1a Gd1 O1a 125.4(3) . 8_666 ?
O1a Gd1 O1a 122.4(3) 6_665 . ?
O1a Gd1 O1a 156.5(3) 7_556 3_565 ?
O1a Gd1 O1a 156.5(3) 2_655 8_666 ?
O1a Gd1 O1a 63.1(3) 6_665 5_656 ?
O1a Gd1 O1a 76.59(12) 2_655 . ?
O1a Gd1 O1a 122.4(3) 5_656 4_566 ?
O1a Gd1 O1a 63.1(3) 3_565 8_666 ?
O1a Gd1 O1a 76.59(14) 6_665 3_565 ?
O1a Gd1 O1a 76.59(14) 3_565 . ?
O1a Gd1 O1a 83.4(3) 7_556 . ?
O1a Gd1 O1a 122.4(3) 3_565 2_655 ?
O1a Gd1 O1a 76.59(12) 7_556 5_656 ?
O1a Gd1 O1a 76.59(14) 4_566 8_666 ?
O1a Gd1 O1a 83.4(3) 6_665 8_666 ?
O1a Gd1 O1a 63.1(3) 4_566 . ?
O1a Gd1 O1a 76.59(12) 6_665 2_655 ?
O1a Gd1 O1a 125.4(3) 4_566 2_655 ?
O1a Gd1 O1a 156.5(3) 6_665 4_566 ?
O1a Gd1 O1a 83.4(3) 4_566 3_565 ?
O1a Gd1 O1a 122.4(3) 7_556 8_666 ?
O1a Gd1 O1a 76.59(12) 5_656 8_666 ?
O1a Gd1 O1a 63.1(3) 7_556 2_655 ?
O1a Gd1 O1a 156.5(3) 5_656 . ?
O1a Gd1 O1a 76.59(14) 7_556 4_566 ?
O1a Gd1 O1a 83.4(3) 5_656 2_655 ?
O1a Gd1 O1a 125.4(3) 5_656 3_565 ?
O1a Gd1 O1a 125.4(3) 7_556 6_665 ?
C1 S1 Pt1 104.2(3) . 3_565 ?
C3 N1 C3 73.1(6) 14_556 . ?
C3 N1 C3 180.0 11_556 3 ?
C3 N1 C3 110.8(3) . 10_556 ?
C3 N1 C3 106.9(6) 14_556 9_556 ?
C3 N1 C3 110.8(3) 6 10_556 ?
C3 N1 C3 110.8(3) 9_556 3 ?
C3 N1 C3 106.9(6) 6 . ?
C3 N1 C3 110.8(3) 14_556 3 ?
C3 N1 C3 73.1(6) 3 10_556 ?
C3 N1 C3 110.8(3) 11_556 . ?
C3 N1 C3 69.2(3) 3 . ?
C3 N1 C3 69.2(3) 11_556 9_556 ?
C3 N1 C3 69.2(3) 3 6 ?
C3 N1 C3 110.8(3) 9_556 2 ?
C3 N1 C3 180.0 2 10_556 ?
C3 N1 C3 180.0 14_556 6 ?
C3 N1 C3 69.2(3) 2 . ?
C3 N1 C3 110.8(3) 14_556 2 ?
C3 N1 C3 69.2(3) 2 6 ?
C3 N1 C3 106.9(6) 11_556 10_556 ?
C3 N1 C3 106.9(6) 2 3 ?
C3 N1 C3 110.8(3) 11_556 6 ?
C3 N1 C3 69.2(3) 9_556 10_556 ?
C3 N1 C3 73.1(6) 11_556 2 ?
C3 N1 C3 180.0 9_556 . ?
C3 N1 C3 69.2(3) 11_556 14_556 ?
C3 N1 C3 73.1(6) 9_556 6 ?
C3 N1 C3 69.2(3) 14_556 10_556 ?
O1 C1 S1 125.2(4) . . ?
S1a C1 O1a 125.5(4) . . ?
C1 O1 Gd1 149.6(4) . 8_666 ?
H2c C2 C1 109.5 . . ?
H2a C2 C1 109.5 . . ?
H2a C2 H2c 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2c 109.5 . . ?
H2b C2 H2a 109.5 . . ?
C3 C4 C3 67.3(5) . 14_556 ?
H4a C4 C3 100(4) . . ?
H4a C4 C3 100(4) . 14_556 ?
H4c C4 C3 86(5) . . ?
H4c C4 C3 86(5) . 14_556 ?
H4c C4 H4a 173(7) . . ?
H4b C4 C3 101(4) 14_556 . ?
H4b C4 C3 167(4) 14_556 14_556 ?
H4b C4 C3 101(4) . 14_556 ?
H4b C4 C3 167(4) . . ?
H4b C4 H4a 87(4) . . ?
H4b C4 H4a 87(4) 14_556 . ?
H4b C4 H4c 88(6) 14_556 . ?
H4b C4 H4c 88(6) . . ?
H4b C4 H4b 90(8) 14_556 . ?
C4 C3 N1 109.8(4) 14_556 11_556 ?
C3 C3 N1 55.39(18) 2 11_556 ?
C3 C3 N1 55.39(17) 3 11_556 ?
C3 C3 N1 53.4(3) 14_556 11_556 ?
C3 C3 C4 124.9(5) 2 14_556 ?
C3 C3 C4 56.3(3) 14_556 14_556 ?
C3 C3 C4 127.2(5) 3 14_556 ?
H3 C3 N1 91(2) 3 11_556 ?
H3 C3 N1 94(2) . 11_556 ?
H3 C3 C4 116(2) . 14_556 ?
H3 C3 C4 120(2) 3 14_556 ?
H3 C3 C3 113(2) 3 2 ?
H3 C3 C3 39(2) . 2 ?
C1 O1a Gd1 145.3(4) . 8_666 ?
C1 S1a Pt1 107.6(3) . 3_565 ?

_olex2_date_sample_data_collection 13.01.15
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0116
C4 H4c 1 0.9600 0.0200 -0.0002
C4 H4b 1 0.9600 0.0200 0.0066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Gd-LT
_database_code_depnum_ccdc_archive 'CCDC 1526328'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Gd N O8 Pt2 S8'
_chemical_formula_weight         1278.56
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6134(3)
_cell_length_b                   8.6134(3)
_cell_length_c                   25.4434(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1887.66(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    122
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.86
_exptl_absorpt_coefficient_mu    9.612
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7731.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2493
_exptl_crystal_description       plate
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31200
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1086
_reflns_number_total             1263
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.4316
_refine_diff_density_min         -0.8957
_refine_diff_density_rms         0.1856
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             8.6134
_refine_ls_goodness_of_fit_ref   1.0895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1263
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0164
_refine_ls_restrained_S_all      1.0882
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0559
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) C3(0.5) S1a(0.5) O1(0.5) H4a(0.425) O1a(0.5) H4b(0.425)
 H4c(0.65)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.395375(7) 0.01240(9) Uani 1.000000 4 S T P .
Gd1 Gd 0.5 0.5 0.25 0.01041(10) Uani 1.000000 8 S T P .
S1 S 0.4247(2) 0.7572(4) 0.39875(13) 0.0170(5) Uani 0.500000 1 . . . 1
C2 C 0.2974(4) 0.9545(3) 0.32400(11) 0.0254(6) Uani 1.000000 1 . . . .
H2a H 0.1921(10) 0.9390(3) 0.3104(8) 0.0381(9) Uiso 1.000000 1 GR . . .
H2b H 0.293(2) 1.0128(11) 0.3570(2) 0.0381(9) Uiso 1.000000 1 GR . . .
H2c H 0.3588(15) 1.0127(11) 0.2982(7) 0.0381(9) Uiso 1.000000 1 GR . . .
C1 C 0.3726(3) 0.7984(3) 0.33369(10) 0.0212(5) Uani 1.000000 1 . . . .
N1 N 0.0 1.0 0.5 0.0106(11) Uani 1.000000 8 S T P .
C4 C 0.2883(5) 1.0686(5) 0.5 0.0363(11) Uani 1.000000 2 DS T P .
C3 C 0.1389(5) 1.0315(5) 0.46463(19) 0.0141(9) Uani 0.500000 1 . . . .
S1a S 0.3747(3) 0.7372(4) 0.39389(13) 0.0157(5) Uani 0.500000 1 . . . 2
O1 O 0.3638(4) 0.7019(4) 0.29923(13) 0.0167(7) Uani 0.500000 1 . . . 1
H4a H 0.343(7) 0.972(4) 0.5 0.05(2) Uiso 0.850000 2 DS T P .
O1a O 0.4520(5) 0.7366(4) 0.29345(13) 0.0149(6) Uani 0.500000 1 . . . 2
H3 H 0.133(4) 0.911(4) 0.4436(15) 0.044(10) Uiso 1.000000 1 . . . .
H4b H 0.277(7) 1.179(2) 0.5 0.046(16) Uiso 0.850000 2 DS T P .
H4c H 0.358(5) 1.084(6) 0.5291(15) 0.053(16) Uiso 0.650000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.310(3) . ?
Pt1 S1 2.310(3) 3_565 ?
Pt1 S1 2.310(3) 6_665 ?
Pt1 S1 2.310(3) 2_655 ?
Pt1 S1a 2.311(3) . ?
Pt1 S1a 2.311(3) 2_655 ?
Pt1 S1a 2.311(3) 3_565 ?
Pt1 S1a 2.311(3) 6_665 ?
Gd1 O1 2.443(3) 8_665 ?
Gd1 O1 2.443(3) 2_655 ?
Gd1 O1 2.443(3) 5_655 ?
Gd1 O1 2.443(3) 6_665 ?
Gd1 O1 2.443(3) 3_565 ?
Gd1 O1 2.443(3) 4_565 ?
Gd1 O1 2.443(3) . ?
Gd1 O1 2.443(3) 7 ?
Gd1 O1a 2.355(3) 4_565 ?
Gd1 O1a 2.355(3) 2_655 ?
Gd1 O1a 2.355(3) . ?
Gd1 O1a 2.355(3) 5_655 ?
Gd1 O1a 2.355(3) 7 ?
Gd1 O1a 2.355(3) 8_665 ?
Gd1 O1a 2.355(3) 3_565 ?
Gd1 O1a 2.355(3) 6_665 ?
S1 C1 1.751(4) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C2 C1 1.512(4) . ?
C1 S1a 1.620(4) . ?
C1 O1 1.211(4) . ?
C1 O1a 1.341(4) . ?
N1 C3 1.521(4) 6_575 ?
N1 C3 1.521(4) 11_666 ?
N1 C3 1.521(4) 2_665 ?
N1 C3 1.521(4) 9_576 ?
N1 C3 1.521(4) 14_556 ?
N1 C3 1.521(4) 3_465 ?
N1 C3 1.521(4) . ?
N1 C3 1.521(4) 10_466 ?
C4 C3 1.603(6) . ?
C4 C3 1.603(6) 14_556 ?
C4 H4a 0.953(19) . ?
C4 H4b 0.954(19) . ?
C4 H4c 0.959(19) 14_556 ?
C4 H4c 0.959(19) . ?
C3 C3 1.735(6) 3_465 ?
C3 C3 1.735(6) 2_665 ?
C3 C3 1.800(10) 14_556 ?
C3 H3 1.17(4) . ?
C3 H3 1.11(4) 2_665 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 175.74(17) 6_665 . ?
S1 Pt1 S1 89.9 2_655 6_665 ?
S1 Pt1 S1 89.9 2_655 . ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1 Pt1 S1 175.74(17) 2_655 3_565 ?
S1a Pt1 S1a 178.13(17) 6_665 . ?
S1a Pt1 S1a 90.0 2_655 6_665 ?
S1a Pt1 S1a 90.0 2_655 . ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
S1a Pt1 S1a 178.13(17) 2_655 3_565 ?
O1 Gd1 O1 74.76(8) 6_665 2_655 ?
O1 Gd1 O1 161.14(19) 5_655 2_655 ?
O1 Gd1 O1 74.76(8) 8_665 5_655 ?
O1 Gd1 O1 122.61(18) 6_665 5_655 ?
O1 Gd1 O1 89.24(18) 6_665 4_565 ?
O1 Gd1 O1 161.14(19) 7 . ?
O1 Gd1 O1 118.31(16) 8_665 7 ?
O1 Gd1 O1 89.24(18) 7 3_565 ?
O1 Gd1 O1 65.13(16) 5_655 3_565 ?
O1 Gd1 O1 65.13(16) 7 6_665 ?
O1 Gd1 O1 118.31(16) 6_665 . ?
O1 Gd1 O1 89.24(18) 8_665 2_655 ?
O1 Gd1 O1 74.76(8) 6_665 3_565 ?
O1 Gd1 O1 122.61(18) . 4_565 ?
O1 Gd1 O1 74.76(8) 7 4_565 ?
O1 Gd1 O1 65.13(16) 2_655 4_565 ?
O1 Gd1 O1 122.61(18) 7 2_655 ?
O1 Gd1 O1 74.76(8) 2_655 . ?
O1 Gd1 O1 74.76(8) 7 5_655 ?
O1 Gd1 O1 161.14(19) 3_565 4_565 ?
O1 Gd1 O1 65.13(16) 8_665 . ?
O1 Gd1 O1 74.76(8) 3_565 . ?
O1 Gd1 O1 122.61(18) 8_665 3_565 ?
O1 Gd1 O1 118.31(16) 3_565 2_655 ?
O1 Gd1 O1 161.14(19) 8_665 6_665 ?
O1 Gd1 O1 118.31(16) 5_655 4_565 ?
O1 Gd1 O1 89.24(18) 5_655 . ?
O1 Gd1 O1 74.76(8) 8_665 4_565 ?
O1a Gd1 O1a 159.78(19) . 4_565 ?
O1a Gd1 O1a 121.61(19) 7 . ?
O1a Gd1 O1a 159.78(19) 8_665 3_565 ?
O1a Gd1 O1a 85.21(18) 2_655 4_565 ?
O1a Gd1 O1a 85.21(18) 7 6_665 ?
O1a Gd1 O1a 77.27(7) 2_655 . ?
O1a Gd1 O1a 159.78(19) 6_665 5_655 ?
O1a Gd1 O1a 121.61(19) 3_565 4_565 ?
O1a Gd1 O1a 60.15(16) 7 3_565 ?
O1a Gd1 O1a 77.27(7) 3_565 . ?
O1a Gd1 O1a 85.21(18) 8_665 . ?
O1a Gd1 O1a 124.02(16) 3_565 2_655 ?
O1a Gd1 O1a 121.61(19) 8_665 6_665 ?
O1a Gd1 O1a 124.02(16) 5_655 4_565 ?
O1a Gd1 O1a 77.27(7) 7 4_565 ?
O1a Gd1 O1a 60.15(16) 5_655 . ?
O1a Gd1 O1a 159.78(19) 7 2_655 ?
O1a Gd1 O1a 121.61(19) 5_655 2_655 ?
O1a Gd1 O1a 77.27(7) 7 5_655 ?
O1a Gd1 O1a 85.21(18) 5_655 3_565 ?
O1a Gd1 O1a 77.27(7) 8_665 4_565 ?
O1a Gd1 O1a 60.15(16) 6_665 4_565 ?
O1a Gd1 O1a 60.15(16) 8_665 2_655 ?
O1a Gd1 O1a 124.02(16) 6_665 . ?
O1a Gd1 O1a 77.27(7) 8_665 5_655 ?
O1a Gd1 O1a 77.27(7) 6_665 2_655 ?
O1a Gd1 O1a 77.27(7) 6_665 3_565 ?
O1a Gd1 O1a 124.02(16) 8_665 7 ?
C1 S1 Pt1 103.37(16) . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 C2 H2a 109.5 . . ?
C1 C2 H2b 109.5 . . ?
C1 C2 H2c 109.5 . . ?
O1 C1 S1 124.1(3) . . ?
O1a C1 S1a 126.0(3) . . ?
C3 N1 C3 110.48(19) 9_576 2_665 ?
C3 N1 C3 69.52(19) 10_466 14_556 ?
C3 N1 C3 72.5(4) 10_466 3_465 ?
C3 N1 C3 72.5(4) 14_556 . ?
C3 N1 C3 69.52(19) 11_666 9_576 ?
C3 N1 C3 110.48(19) 14_556 2_665 ?
C3 N1 C3 110.48(19) 10_466 6_575 ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 110.48(19) 11_666 6_575 ?
C3 N1 C3 110.48(19) 14_556 3_465 ?
C3 N1 C3 69.52(19) . 3_465 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 69.52(19) 6_575 3_465 ?
C3 N1 C3 107.5(4) 14_556 9_576 ?
C3 N1 C3 107.5(4) 6_575 . ?
C3 N1 C3 110.48(19) 11_666 . ?
C3 N1 C3 107.5(4) 2_665 3_465 ?
C3 N1 C3 72.5(4) 11_666 2_665 ?
C3 N1 C3 69.52(19) 2_665 . ?
C3 N1 C3 69.52(19) 11_666 14_556 ?
C3 N1 C3 69.52(19) 2_665 6_575 ?
C3 N1 C3 110.48(19) 10_466 . ?
C3 N1 C3 110.48(19) 9_576 3_465 ?
C3 N1 C3 69.52(19) 10_466 9_576 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 107.5(4) 10_466 11_666 ?
C3 N1 C3 72.5(4) 9_576 6_575 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 C4 C3 68.3(4) 14_556 . ?
H4a C4 C3 103(3) . 14_556 ?
H4a C4 C3 103(3) . . ?
H4b C4 C3 97(3) . . ?
H4b C4 C3 97(3) . 14_556 ?
H4b C4 H4a 156(5) . . ?
H4c C4 C3 164(3) . . ?
H4c C4 C3 95(3) . 14_556 ?
H4c C4 C3 95(3) 14_556 . ?
H4c C4 C3 164(3) 14_556 14_556 ?
H4c C4 H4a 79(4) 14_556 . ?
H4c C4 H4a 79(4) . . ?
H4c C4 H4b 86(4) 14_556 . ?
H4c C4 H4b 86(4) . . ?
H4c C4 H4c 101(6) . 14_556 ?
C4 C3 N1 109.6(3) . 2_665 ?
C3 C3 N1 55.24(10) 2_665 2_665 ?
C3 C3 N1 55.24(10) 3_465 2_665 ?
C3 C3 N1 53.74(18) 14_556 2_665 ?
C3 C3 C4 126.7(3) 3_465 . ?
C3 C3 C4 125.0(3) 2_665 . ?
C3 C3 C4 55.84(18) 14_556 . ?
H3 C3 N1 94.4(18) . 2_665 ?
H3 C3 N1 97(2) 2_665 2_665 ?
H3 C3 C4 115.1(19) 2_665 . ?
H3 C3 C4 118.0(18) . . ?
H3 C3 C3 39.2(18) . 3_465 ?
H3 C3 C3 117.4(18) 2_665 3_465 ?
C1 S1a Pt1 107.95(18) . . ?
C1 O1 Gd1 146.1(3) . 4_565 ?
C1 O1a Gd1 142.3(3) . 4_565 ?

_olex2_date_sample_data_collection 18.03.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0065
C4 H4b 1 0.9600 0.0200 0.0056
C4 H4c 1 0.9600 0.0200 0.0009
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Eu
_database_code_depnum_ccdc_archive 'CCDC 1526329'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Eu O8 Pt2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Eu N O8 Pt2 S8'
_chemical_formula_weight         1273.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Eu -0.00847 3.77655 24.62740 19.08860 13.76030 2.92270 2.38790 0.19420 13.75460
123.17400 2.57450008392
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6247(3)
_cell_length_b                   8.6247(3)
_cell_length_c                   25.4329(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1891.84(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    122
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    9.496
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1053 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.7173.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.2350
_exptl_crystal_description       plate
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28473
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      122
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1037
_reflns_number_total             1219
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7763
_refine_diff_density_min         -0.6969
_refine_diff_density_rms         0.1711
_refine_ls_d_res_high            0.7503
_refine_ls_d_res_low             8.6247
_refine_ls_goodness_of_fit_ref   1.1136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0165
_refine_ls_restrained_S_all      1.1121
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+4.2101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0339
_refine_ls_wR_factor_ref         0.0362
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) O1a(0.5) S1a(0.5) H4b(0.36) H4c(0.5)
 H4a(0.64) H4c(0.615) H4a(0.41) H4b(0.475)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Pt1 Pt 0.5 0.5 0.395234(7) 0.01333(6) Uani 1.000000 4 S T P .
Eu1 Eu 0.5 0.5 0.25 0.01137(8) Uani 1.000000 8 S T P .
S1 S 0.7572(4) 0.5753(3) 0.39894(15) 0.0181(5) Uani 0.500000 1 . . . 1
N1 N 1.0 1.0 0.5 0.0113(11) Uani 1.000000 8 S T P .
C1 C 0.7988(3) 0.6272(3) 0.33376(12) 0.0221(6) Uani 1.000000 1 . . . .
C4 C 0.7115(5) 0.9323(6) 0.5 0.0368(12) Uani 1.000000 2 DS T P .
O1 O 0.7022(4) 0.6380(5) 0.29932(15) 0.0148(8) Uani 0.500000 1 . . . 1
C2 C 0.9549(3) 0.7020(4) 0.32435(12) 0.0263(7) Uani 1.000000 1 . . . .
H2a H 1.0137(10) 0.704(2) 0.3573(2) 0.0395(10) Uiso 1.000000 1 GR . . .
H2b H 1.0123(11) 0.6421(15) 0.2980(6) 0.0395(10) Uiso 1.000000 1 GR . . .
H2c H 0.9399(3) 0.8082(9) 0.3116(8) 0.0395(10) Uiso 1.000000 1 GR . . .
C3 C 0.8613(6) 0.9681(6) 0.46438(19) 0.0128(10) Uani 0.500000 1 . . . .
O1a O 0.7379(4) 0.5462(5) 0.29384(14) 0.0151(7) Uani 0.500000 1 . . . 2
S1a S 0.7367(4) 0.6252(3) 0.39372(14) 0.0165(5) Uani 0.500000 1 . . . 2
H3 H 0.914(4) 0.865(4) 0.4430(13) 0.037(10) Uiso 1.000000 1 . . . .
H4a H 0.720(8) 0.822(2) 0.5 0.06(2) Uiso 0.820000 2 DS T P .
H4b H 0.666(7) 1.031(4) 0.5 0.055(19) Uiso 0.950000 2 DS T P .
H4c H 0.650(6) 0.915(7) 0.4693(16) 0.06(2) Uiso 0.615000 1 D . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.314(3) 2_655 ?
Pt1 S1 2.314(3) 3_565 ?
Pt1 S1 2.314(3) 6_665 ?
Pt1 S1 2.314(3) . ?
Pt1 S1a 2.310(3) 2_655 ?
Pt1 S1a 2.310(3) 6_665 ?
Pt1 S1a 2.310(3) . ?
Pt1 S1a 2.310(3) 3_565 ?
Eu1 O1 2.456(4) 5_655 ?
Eu1 O1 2.456(4) . ?
Eu1 O1 2.456(4) 8_665 ?
Eu1 O1 2.456(4) 3_565 ?
Eu1 O1 2.456(4) 6_665 ?
Eu1 O1 2.456(4) 2_655 ?
Eu1 O1 2.456(4) 4_565 ?
Eu1 O1 2.456(4) 7 ?
Eu1 O1a 2.369(4) 2_655 ?
Eu1 O1a 2.369(4) 6_665 ?
Eu1 O1a 2.369(4) . ?
Eu1 O1a 2.369(4) 5_655 ?
Eu1 O1a 2.369(4) 8_665 ?
Eu1 O1a 2.369(4) 4_565 ?
Eu1 O1a 2.369(4) 3_565 ?
Eu1 O1a 2.369(4) 7 ?
S1 C1 1.754(5) . ?
N1 C3 1.526(5) 9_776 ?
N1 C3 1.526(5) 11_756 ?
N1 C3 1.526(5) . ?
N1 C3 1.526(5) 14_556 ?
N1 C3 1.526(5) 6_775 ?
N1 C3 1.526(5) 10_576 ?
N1 C3 1.526(5) 3_575 ?
N1 C3 1.526(5) 2_755 ?
C1 O1 1.212(4) . ?
C1 C2 1.512(4) . ?
C1 O1a 1.340(5) . ?
C1 S1a 1.616(5) . ?
C4 C3 1.608(6) 14_556 ?
C4 C3 1.608(6) . ?
C4 H4a 0.951(19) . ?
C4 H4b 0.940(19) . ?
C4 H4c 0.956(19) . ?
C4 H4c 0.956(19) 14_556 ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C3 C3 1.736(7) 2_755 ?
C3 C3 1.736(7) 3_575 ?
C3 C3 1.812(10) 14_556 ?
C3 H3 1.14(4) . ?
C3 H3 1.15(4) 3_575 ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.9 . 2_655 ?
S1 Pt1 S1 89.9 3_565 . ?
S1 Pt1 S1 175.33(18) 3_565 2_655 ?
S1 Pt1 S1 89.9 6_665 2_655 ?
S1 Pt1 S1 175.33(18) 6_665 . ?
S1 Pt1 S1 89.9 3_565 6_665 ?
S1a Pt1 S1a 90.0 . 2_655 ?
S1a Pt1 S1a 90.0 3_565 . ?
S1a Pt1 S1a 178.09(18) 3_565 2_655 ?
S1a Pt1 S1a 90.0 6_665 2_655 ?
S1a Pt1 S1a 178.09(18) 6_665 . ?
S1a Pt1 S1a 90.0 3_565 6_665 ?
O1 Eu1 O1 64.69(18) 5_655 2_655 ?
O1 Eu1 O1 161.65(19) 4_565 2_655 ?
O1 Eu1 O1 74.88(8) 7 4_565 ?
O1 Eu1 O1 118.58(18) 5_655 4_565 ?
O1 Eu1 O1 74.88(8) 5_655 8_665 ?
O1 Eu1 O1 118.58(18) 6_665 . ?
O1 Eu1 O1 161.65(19) 7 6_665 ?
O1 Eu1 O1 74.88(8) 6_665 3_565 ?
O1 Eu1 O1 64.69(18) 4_565 3_565 ?
O1 Eu1 O1 89.51(19) 6_665 5_655 ?
O1 Eu1 O1 122.02(19) 5_655 . ?
O1 Eu1 O1 89.51(19) 7 2_655 ?
O1 Eu1 O1 161.65(19) 5_655 3_565 ?
O1 Eu1 O1 161.65(19) . 8_665 ?
O1 Eu1 O1 64.69(18) 6_665 8_665 ?
O1 Eu1 O1 122.02(19) 2_655 8_665 ?
O1 Eu1 O1 74.88(8) 6_665 2_655 ?
O1 Eu1 O1 74.88(8) 2_655 . ?
O1 Eu1 O1 122.02(19) 6_665 4_565 ?
O1 Eu1 O1 89.51(19) 3_565 8_665 ?
O1 Eu1 O1 64.69(18) 7 . ?
O1 Eu1 O1 74.88(8) 3_565 . ?
O1 Eu1 O1 122.02(19) 7 3_565 ?
O1 Eu1 O1 118.58(18) 3_565 2_655 ?
O1 Eu1 O1 74.88(8) 7 5_655 ?
O1 Eu1 O1 74.88(8) 4_565 8_665 ?
O1 Eu1 O1 89.51(19) 4_565 . ?
O1 Eu1 O1 118.58(18) 7 8_665 ?
O1a Eu1 O1a 120.9(2) . 8_665 ?
O1a Eu1 O1a 123.84(18) 6_665 . ?
O1a Eu1 O1a 160.6(2) 7 3_565 ?
O1a Eu1 O1a 160.6(2) 2_655 8_665 ?
O1a Eu1 O1a 59.98(18) 6_665 5_655 ?
O1a Eu1 O1a 77.20(8) 2_655 . ?
O1a Eu1 O1a 123.84(18) 5_655 4_565 ?
O1a Eu1 O1a 59.98(18) 3_565 8_665 ?
O1a Eu1 O1a 77.20(8) 6_665 3_565 ?
O1a Eu1 O1a 77.20(8) 3_565 . ?
O1a Eu1 O1a 86.00(19) 7 . ?
O1a Eu1 O1a 123.84(18) 3_565 2_655 ?
O1a Eu1 O1a 77.20(8) 7 5_655 ?
O1a Eu1 O1a 77.20(8) 4_565 8_665 ?
O1a Eu1 O1a 86.00(19) 6_665 8_665 ?
O1a Eu1 O1a 59.98(18) 4_565 . ?
O1a Eu1 O1a 77.20(8) 6_665 2_655 ?
O1a Eu1 O1a 120.9(2) 4_565 2_655 ?
O1a Eu1 O1a 160.6(2) 6_665 4_565 ?
O1a Eu1 O1a 86.00(19) 4_565 3_565 ?
O1a Eu1 O1a 123.84(18) 7 8_665 ?
O1a Eu1 O1a 77.20(8) 5_655 8_665 ?
O1a Eu1 O1a 59.98(18) 7 2_655 ?
O1a Eu1 O1a 160.6(2) 5_655 . ?
O1a Eu1 O1a 77.20(8) 7 4_565 ?
O1a Eu1 O1a 86.00(19) 5_655 2_655 ?
O1a Eu1 O1a 120.9(2) 5_655 3_565 ?
O1a Eu1 O1a 120.9(2) 7 6_665 ?
C1 S1 Pt1 103.25(17) . 3_565 ?
C3 N1 C3 110.64(19) 11_756 . ?
C3 N1 C3 72.8(4) 10_576 3_575 ?
C3 N1 C3 69.36(19) . 2_755 ?
C3 N1 C3 69.36(19) 11_756 14_556 ?
C3 N1 C3 69.36(19) 6_775 2_755 ?
C3 N1 C3 110.64(19) 14_556 3_575 ?
C3 N1 C3 107.2(4) 6_775 . ?
C3 N1 C3 180.0 11_756 3_575 ?
C3 N1 C3 107.2(4) 3_575 2_755 ?
C3 N1 C3 110.64(19) 10_576 . ?
C3 N1 C3 69.36(19) 3_575 . ?
C3 N1 C3 69.36(19) 10_576 14_556 ?
C3 N1 C3 69.36(19) 3_575 6_775 ?
C3 N1 C3 107.2(4) 14_556 9_776 ?
C3 N1 C3 110.64(19) 9_776 2_755 ?
C3 N1 C3 110.64(19) 11_756 6_775 ?
C3 N1 C3 180.0 9_776 . ?
C3 N1 C3 69.36(19) 11_756 9_776 ?
C3 N1 C3 72.8(4) 9_776 6_775 ?
C3 N1 C3 180.0 10_576 2_755 ?
C3 N1 C3 110.64(19) 9_776 3_575 ?
C3 N1 C3 110.64(19) 10_576 6_775 ?
C3 N1 C3 110.64(19) 14_556 2_755 ?
C3 N1 C3 69.36(19) 10_576 9_776 ?
C3 N1 C3 72.8(4) 14_556 . ?
C3 N1 C3 107.2(4) 10_576 11_756 ?
C3 N1 C3 180.0 14_556 6_775 ?
C3 N1 C3 72.8(4) 11_756 2_755 ?
O1 C1 S1 124.2(3) . . ?
S1a C1 O1a 125.4(3) . . ?
C3 C4 C3 68.6(4) 14_556 . ?
H4a C4 C3 97(4) . . ?
H4a C4 C3 97(4) . 14_556 ?
H4b C4 C3 99(3) . . ?
H4b C4 C3 99(3) . 14_556 ?
H4b C4 H4a 160(6) . . ?
H4c C4 C3 91(4) . . ?
H4c C4 C3 91(4) 14_556 14_556 ?
H4c C4 C3 159(4) . 14_556 ?
H4c C4 C3 159(4) 14_556 . ?
H4c C4 H4a 83(4) . . ?
H4c C4 H4a 83(4) 14_556 . ?
H4c C4 H4b 85(4) 14_556 . ?
H4c C4 H4b 85(4) . . ?
H4c C4 H4c 110(7) 14_556 . ?
C1 O1 Eu1 145.1(3) . 8_665 ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C4 C3 N1 109.3(3) . 3_575 ?
C3 C3 N1 53.58(19) 14_556 3_575 ?
C3 C3 N1 55.32(6) 2_755 3_575 ?
C3 C3 N1 55.32(7) 3_575 3_575 ?
C3 C3 C4 125.4(4) 2_755 . ?
C3 C3 C4 126.1(4) 3_575 . ?
C3 C3 C4 55.70(19) 14_556 . ?
H3 C3 N1 95.8(18) 3_575 3_575 ?
H3 C3 N1 96.4(18) . 3_575 ?
H3 C3 C4 117.1(19) 3_575 . ?
H3 C3 C4 116.0(18) . . ?
H3 C3 C3 116.5(18) 3_575 2_755 ?
H3 C3 C3 41.1(18) . 2_755 ?
C1 O1a Eu1 141.6(3) . 8_665 ?
C1 S1a Pt1 108.27(19) . 3_565 ?

_olex2_date_sample_data_collection 14.04.14
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0089
C4 H4b 1 0.9600 0.0200 0.0196
C4 H4c 1 0.9600 0.0200 0.0043
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Gd-Pd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526330'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pd2 S8, C8 H20 N'
_chemical_formula_sum            'C24 H44 Gd N O8 Pd2 S8'
_chemical_formula_weight         1101.23
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6832(2)
_cell_length_b                   8.6832(2)
_cell_length_c                   25.8856(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1951.72(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7198
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    3.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0679 before and 0.0573 after correction.
The Ratio of minimum to maximum transmission is 0.8778.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8737
_exptl_crystal_description       plate
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32169
_diffrn_reflns_theta_full        27.4685
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                863
_reflns_number_total             1160
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.7560
_refine_diff_density_min         -0.9857
_refine_diff_density_rms         0.2183
_refine_ls_d_res_high            0.7704
_refine_ls_d_res_low             8.6832
_refine_ls_goodness_of_fit_ref   1.1018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1160
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.1003
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+2.5418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0533
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4b
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4c
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) S1a(0.5) O1a(0.5) H4a(0.37) H4b(0.475)
 H4c(0.655)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Gd1 Gd 0.5 0.5 0.25 0.02169(12) Uani 1.000000 8 S T P .
Pd1 Pd 0.5 0.5 0.394034(16) 0.02657(13) Uani 1.000000 4 S T P .
S1 S 0.2446(6) 0.5788(4) 0.3971(2) 0.0365(9) Uani 0.500000 1 . . . 1
C2 C 0.0525(4) 0.7034(5) 0.32329(16) 0.0486(10) Uani 1.000000 1 . . . .
H2a H -0.0045(13) 0.6413(17) 0.2993(8) 0.0729(15) Uiso 1.000000 1 GR . . .
H2b H -0.0038(13) 0.712(3) 0.3551(2) 0.0729(15) Uiso 1.000000 1 GR . . .
H2c H 0.0677(4) 0.8042(13) 0.3090(10) 0.0729(15) Uiso 1.000000 1 GR . . .
C1 C 0.2066(4) 0.6297(4) 0.33352(13) 0.0316(8) Uani 1.000000 1 . . . .
O1 O 0.3019(8) 0.6292(7) 0.2986(3) 0.0350(15) Uani 0.500000 1 . . . 1
N1 N 0.0 1.0 0.5 0.0212(13) Uani 1.000000 8 S T P .
C4 C -0.0643(10) 0.7130(7) 0.5 0.0617(18) Uani 1.000000 2 DS T P .
C3 C -0.0303(7) 0.8618(7) 0.4649(2) 0.0297(16) Uani 0.500000 1 . . . .
S1a S 0.2684(6) 0.6318(4) 0.3932(2) 0.0379(9) Uani 0.500000 1 . . . 2
O1a O 0.2683(8) 0.5548(7) 0.2958(3) 0.0341(15) Uani 0.500000 1 . . . 2
H4a H 0.036(5) 0.668(11) 0.5 0.10(4) Uiso 0.740000 2 DS T P .
H4b H -0.173(3) 0.716(8) 0.5 0.09(3) Uiso 0.950000 2 DS T P .
H4c H -0.062(9) 0.653(8) 0.5309(18) 0.10(3) Uiso 0.655000 1 D . . .
H3 H 0.082(4) 0.871(4) 0.4431(13) 0.047(11) Uiso 1.000000 1 . . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.408(7) 4_565 ?
Gd1 O1 2.408(7) 6_665 ?
Gd1 O1 2.408(7) 8_665 ?
Gd1 O1 2.408(7) . ?
Gd1 O1 2.408(7) 7 ?
Gd1 O1 2.408(7) 2_655 ?
Gd1 O1 2.408(7) 3_565 ?
Gd1 O1 2.408(7) 5_655 ?
Gd1 O1a 2.383(7) 4_565 ?
Gd1 O1a 2.383(7) 5_655 ?
Gd1 O1a 2.383(7) 7 ?
Gd1 O1a 2.383(7) . ?
Gd1 O1a 2.383(7) 6_665 ?
Gd1 O1a 2.383(7) 2_655 ?
Gd1 O1a 2.383(7) 3_565 ?
Gd1 O1a 2.383(7) 8_665 ?
Pd1 S1 2.322(6) 2_655 ?
Pd1 S1 2.322(6) 3_565 ?
Pd1 S1 2.322(6) 6_665 ?
Pd1 S1 2.322(6) . ?
Pd1 S1a 2.313(5) 3_565 ?
Pd1 S1a 2.313(5) 6_665 ?
Pd1 S1a 2.313(5) 2_655 ?
Pd1 S1a 2.313(5) . ?
S1 C1 1.735(6) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C2 C1 1.506(5) . ?
C1 O1 1.226(7) . ?
C1 S1a 1.635(7) . ?
C1 O1a 1.291(7) . ?
N1 C3 1.529(6) 9_576 ?
N1 C3 1.529(6) 6_575 ?
N1 C3 1.529(6) 3_465 ?
N1 C3 1.529(6) 14_556 ?
N1 C3 1.529(6) . ?
N1 C3 1.529(6) 10_466 ?
N1 C3 1.529(6) 2_665 ?
N1 C3 1.529(6) 11_666 ?
C4 C3 1.608(8) . ?
C4 C3 1.608(8) 14_556 ?
C4 H4a 0.95(2) . ?
C4 H4b 0.946(19) . ?
C4 H4c 0.952(19) 14_556 ?
C4 H4c 0.952(19) . ?
C3 C3 1.737(9) 3_465 ?
C3 C3 1.820(12) 14_556 ?
C3 C3 1.737(9) 2_665 ?
C3 H3 1.13(4) 3_465 ?
C3 H3 1.13(3) . ?

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
_geom_angle_publ_flag
O1 Gd1 O1 88.8(3) . 4_565 ?
O1 Gd1 O1 159.8(3) 7 . ?
O1 Gd1 O1 88.8(3) 8_665 3_565 ?
O1 Gd1 O1 66.9(3) 2_655 4_565 ?
O1 Gd1 O1 66.9(3) 7 6_665 ?
O1 Gd1 O1 74.16(15) 2_655 . ?
O1 Gd1 O1 88.8(3) 6_665 5_655 ?
O1 Gd1 O1 159.8(3) 3_565 4_565 ?
O1 Gd1 O1 124.5(3) 7 3_565 ?
O1 Gd1 O1 74.16(13) 3_565 . ?
O1 Gd1 O1 66.9(3) 8_665 . ?
O1 Gd1 O1 117.0(3) 3_565 2_655 ?
O1 Gd1 O1 159.8(3) 8_665 6_665 ?
O1 Gd1 O1 117.0(3) 5_655 4_565 ?
O1 Gd1 O1 74.16(13) 7 4_565 ?
O1 Gd1 O1 124.5(3) 5_655 . ?
O1 Gd1 O1 88.8(3) 7 2_655 ?
O1 Gd1 O1 159.8(3) 5_655 2_655 ?
O1 Gd1 O1 74.16(15) 7 5_655 ?
O1 Gd1 O1 66.9(3) 5_655 3_565 ?
O1 Gd1 O1 74.16(15) 8_665 4_565 ?
O1 Gd1 O1 124.5(3) 6_665 4_565 ?
O1 Gd1 O1 124.5(3) 8_665 2_655 ?
O1 Gd1 O1 117.0(3) 6_665 . ?
O1 Gd1 O1 74.16(13) 8_665 5_655 ?
O1 Gd1 O1 74.16(15) 6_665 2_655 ?
O1 Gd1 O1 74.16(13) 6_665 3_565 ?
O1 Gd1 O1 117.0(3) 8_665 7 ?
O1a Gd1 O1a 64.8(3) . 4_565 ?
O1a Gd1 O1a 64.8(3) 7 2_655 ?
O1a Gd1 O1a 75.68(13) 8_665 5_655 ?
O1a Gd1 O1a 84.8(3) 2_655 4_565 ?
O1a Gd1 O1a 75.68(14) 8_665 4_565 ?
O1a Gd1 O1a 75.68(14) 2_655 . ?
O1a Gd1 O1a 75.68(13) 7 4_565 ?
O1a Gd1 O1a 125.8(3) 3_565 4_565 ?
O1a Gd1 O1a 75.68(14) 7 5_655 ?
O1a Gd1 O1a 75.68(13) 3_565 . ?
O1a Gd1 O1a 157.0(3) 8_665 2_655 ?
O1a Gd1 O1a 120.4(3) 5_655 4_565 ?
O1a Gd1 O1a 120.4(3) 8_665 7 ?
O1a Gd1 O1a 157.0(3) 5_655 . ?
O1a Gd1 O1a 125.8(3) 7 . ?
O1a Gd1 O1a 125.8(3) 5_655 2_655 ?
O1a Gd1 O1a 157.0(3) 7 3_565 ?
O1a Gd1 O1a 84.8(3) 5_655 3_565 ?
O1a Gd1 O1a 84.8(3) 7 6_665 ?
O1a Gd1 O1a 157.0(3) 6_665 4_565 ?
O1a Gd1 O1a 84.8(3) 8_665 . ?
O1a Gd1 O1a 120.4(3) 6_665 . ?
O1a Gd1 O1a 64.8(3) 8_665 3_565 ?
O1a Gd1 O1a 75.68(14) 6_665 2_655 ?
O1a Gd1 O1a 125.8(3) 8_665 6_665 ?
O1a Gd1 O1a 75.68(13) 6_665 3_565 ?
O1a Gd1 O1a 64.8(3) 6_665 5_655 ?
O1a Gd1 O1a 120.4(3) 3_565 2_655 ?
S1 Pd1 S1 176.1(3) 6_665 . ?
S1 Pd1 S1 89.9 2_655 6_665 ?
S1 Pd1 S1 89.9 2_655 . ?
S1 Pd1 S1 89.9 3_565 . ?
S1 Pd1 S1 89.9 3_565 6_665 ?
S1 Pd1 S1 176.1(3) 2_655 3_565 ?
S1a Pd1 S1a 178.9(3) 6_665 . ?
S1a Pd1 S1a 90.0 2_655 6_665 ?
S1a Pd1 S1a 90.0 2_655 . ?
S1a Pd1 S1a 90.0 3_565 . ?
S1a Pd1 S1a 90.0 3_565 6_665 ?
S1a Pd1 S1a 178.9(3) 2_655 3_565 ?
C1 S1 Pd1 103.0(3) . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C1 C2 H2a 109.5 . . ?
C1 C2 H2b 109.5 . . ?
C1 C2 H2c 109.5 . . ?
O1 C1 S1 124.7(4) . . ?
O1a C1 S1a 125.7(4) . . ?
C1 O1 Gd1 150.4(5) . 4_565 ?
C3 N1 C3 110.7(3) 14_556 2_665 ?
C3 N1 C3 106.9(5) 10_466 11_666 ?
C3 N1 C3 110.7(3) 10_466 . ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 69.3(3) 11_666 14_556 ?
C3 N1 C3 106.9(5) 14_556 9_576 ?
C3 N1 C3 69.3(3) 10_466 9_576 ?
C3 N1 C3 110.7(2) 11_666 . ?
C3 N1 C3 110.7(3) 9_576 3_465 ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 73.1(5) 14_556 . ?
C3 N1 C3 69.3(2) . 2_665 ?
C3 N1 C3 110.7(2) 14_556 3_465 ?
C3 N1 C3 69.3(3) 6_575 2_665 ?
C3 N1 C3 73.1(5) 11_666 2_665 ?
C3 N1 C3 106.9(5) 6_575 . ?
C3 N1 C3 110.7(3) 11_666 6_575 ?
C3 N1 C3 106.9(5) 3_465 2_665 ?
C3 N1 C3 69.3(2) 11_666 9_576 ?
C3 N1 C3 69.3(2) 3_465 . ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 69.3(3) 3_465 6_575 ?
C3 N1 C3 73.1(5) 10_466 3_465 ?
C3 N1 C3 110.7(2) 9_576 2_665 ?
C3 N1 C3 69.3(2) 10_466 14_556 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 73.1(5) 9_576 6_575 ?
C3 N1 C3 110.7(2) 10_466 6_575 ?
C3 C4 C3 68.9(5) 14_556 . ?
H4a C4 C3 99(5) . 14_556 ?
H4a C4 C3 99(5) . . ?
H4b C4 C3 99(4) . . ?
H4b C4 C3 99(4) . 14_556 ?
H4b C4 H4a 158(8) . . ?
H4c C4 C3 155(5) . . ?
H4c C4 C3 88(5) . 14_556 ?
H4c C4 C3 155(5) 14_556 14_556 ?
H4c C4 C3 88(5) 14_556 . ?
H4c C4 H4a 76(5) . . ?
H4c C4 H4a 76(5) 14_556 . ?
H4c C4 H4b 92(5) . . ?
H4c C4 H4b 92(5) 14_556 . ?
H4c C4 H4c 114(9) . 14_556 ?
C4 C3 N1 109.0(4) . 3_465 ?
C3 C3 N1 53.5(3) 14_556 3_465 ?
C3 C3 N1 55.4 3_465 3_465 ?
C3 C3 N1 55.4(2) 2_665 3_465 ?
C3 C3 C4 126.0(6) 2_665 . ?
C3 C3 C4 55.5(2) 14_556 . ?
C3 C3 C4 125.3(4) 3_465 . ?
H3 C3 N1 95.3(19) . 3_465 ?
H3 C3 N1 95.1(18) 3_465 3_465 ?
H3 C3 C4 119.2(19) 3_465 . ?
H3 C3 C4 119.8(19) . . ?
H3 C3 C3 113.9(18) 3_465 2_665 ?
H3 C3 C3 40.0(19) . 2_665 ?
C1 S1a Pd1 106.8(3) . . ?
C1 O1a Gd1 145.9(4) . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4a 1 0.9600 0.0200 0.0086
C4 H4b 1 0.9600 0.0200 0.0140
C4 H4c 1 0.9600 0.0200 0.0077
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Y-Pd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526331'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C16 H24 O8 Pd2 S8 Y, C8 H20 N'
_chemical_formula_sum            'C24 H44 N O8 Pd2 S8 Y'
_chemical_formula_weight         1032.79
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99864 3.60419 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91212999821
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           124
_space_group_name_H-M_alt        'P 4/m c c'
_space_group_name_Hall           '-P 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x,-y,-z+1/2
5 -x,y,-z+1/2
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x,y,z-1/2
13 x,-y,z-1/2
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      124
_cell_length_a                   8.6638(3)
_cell_length_b                   8.6638(3)
_cell_length_c                   25.8747(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1942.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    2.886
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0647 before and 0.0482 after correction.
The Ratio of minimum to maximum transmission is 0.8482.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7661
_exptl_crystal_description       plate
_exptl_crystal_F_000             1036
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16013
_diffrn_reflns_theta_full        28.6926
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.35
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1050
_reflns_number_total             1296
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.4869
_refine_diff_density_min         -0.5876
_refine_diff_density_rms         0.1239
_refine_ls_d_res_high            0.7402
_refine_ls_d_res_low             8.6638
_refine_ls_goodness_of_fit_ref   1.0878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.0864
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0171P)²+1.8521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0514
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-H4c
 0.96 with sigma of 0.02
 C4-H4a
 0.96 with sigma of 0.02
 C4-H4b
 0.96 with sigma of 0.02
3. Others
 Fixed Sof: S1(0.5) O1(0.5) C3(0.5) S1a(0.5) O1a(0.5) H4c(0.59) H4a(0.48)
 H4b(0.43)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Y1 Y 0.5 0.5 0.25 0.01936(12) Uani 1.000000 8 S T P .
Pd1 Pd 0.5 0.5 0.394494(11) 0.02502(9) Uani 1.000000 4 S T P .
S1 S 0.2671(4) 0.6310(3) 0.39367(17) 0.0383(6) Uani 0.500000 1 . . . 1
C1 C 0.2080(2) 0.6284(2) 0.33298(8) 0.0282(5) Uani 1.000000 1 . . . .
C2 C 0.0545(3) 0.7038(3) 0.32212(11) 0.0459(6) Uani 1.000000 1 . . . .
H2a H -0.0041(9) 0.710(2) 0.35354(18) 0.0689(10) Uiso 1.000000 1 GR . . .
H2b H 0.0711(3) 0.8057(9) 0.3087(7) 0.0689(10) Uiso 1.000000 1 GR . . .
H2c H -0.0013(10) 0.6434(12) 0.2972(6) 0.0689(10) Uiso 1.000000 1 GR . . .
N1 N 0.0 1.0 0.5 0.0229(9) Uani 1.000000 8 S T P .
O1 O 0.2735(6) 0.5559(5) 0.2952(2) 0.0334(10) Uani 0.500000 1 . . . 1
C4 C -0.0640(7) 0.7125(5) 0.5 0.0646(13) Uani 1.000000 2 DS T P .
C3 C -0.0311(5) 0.8619(5) 0.46492(15) 0.0287(10) Uani 0.500000 1 . . . .
S1a S 0.2448(4) 0.5808(3) 0.39672(17) 0.0356(6) Uani 0.500000 1 . . . 2
O1a O 0.3011(6) 0.6221(5) 0.2980(2) 0.0325(10) Uani 0.500000 1 . . . 2
H4c H -0.081(7) 0.652(6) 0.5305(14) 0.09(2) Uiso 0.590000 1 D . . .
H4a H -0.172(2) 0.719(7) 0.5 0.090(18) Uiso 0.960000 2 DS T P .
H3 H 0.085(4) 0.867(3) 0.4425(11) 0.061(9) Uiso 1.000000 1 . . . .
H4b H 0.035(4) 0.665(6) 0.5 0.09(2) Uiso 0.860000 2 DS T P .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.335(5) 4_565 ?
Y1 O1 2.335(5) 5_655 ?
Y1 O1 2.335(5) 7 ?
Y1 O1 2.335(5) . ?
Y1 O1 2.335(5) 6_665 ?
Y1 O1 2.335(5) 2_655 ?
Y1 O1 2.335(5) 3_565 ?
Y1 O1 2.335(5) 8_665 ?
Y1 O1a 2.374(5) 4_565 ?
Y1 O1a 2.374(5) 5_655 ?
Y1 O1a 2.374(5) 8_665 ?
Y1 O1a 2.374(5) . ?
Y1 O1a 2.374(5) 7 ?
Y1 O1a 2.374(5) 2_655 ?
Y1 O1a 2.374(5) 3_565 ?
Y1 O1a 2.374(5) 6_665 ?
Pd1 S1 2.315(4) . ?
Pd1 S1 2.315(4) 3_565 ?
Pd1 S1 2.315(4) 6_665 ?
Pd1 S1 2.315(4) 2_655 ?
Pd1 S1a 2.320(4) . ?
Pd1 S1a 2.320(4) 2_655 ?
Pd1 S1a 2.320(4) 3_565 ?
Pd1 S1a 2.320(4) 6_665 ?
S1 C1 1.652(5) . ?
C1 C2 1.508(3) . ?
C1 O1 1.293(5) . ?
C1 S1a 1.730(5) . ?
C1 O1a 1.213(5) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
N1 C3 1.526(4) 14_556 ?
N1 C3 1.526(4) 6_575 ?
N1 C3 1.526(4) 3_465 ?
N1 C3 1.526(4) 9_576 ?
N1 C3 1.526(4) 2_665 ?
N1 C3 1.526(4) 11_666 ?
N1 C3 1.526(4) . ?
N1 C3 1.526(4) 10_466 ?
C4 C3 1.606(5) . ?
C4 C3 1.606(5) 14_556 ?
C4 H4c 0.960(19) 14_556 ?
C4 H4c 0.960(19) . ?
C4 H4a 0.935(19) . ?
C4 H4b 0.951(19) . ?
C3 C3 1.734(6) 3_465 ?
C3 C3 1.815(8) 14_556 ?
C3 C3 1.734(6) 2_665 ?
C3 H3 1.16(3) . ?
C3 H3 1.15(3) 3_465 ?

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
_geom_angle_publ_flag
O1 Y1 O1 65.6(2) . 4_565 ?
O1 Y1 O1 126.8(2) 7 . ?
O1 Y1 O1 65.6(2) 8_665 3_565 ?
O1 Y1 O1 84.4(2) 2_655 4_565 ?
O1 Y1 O1 84.4(2) 7 6_665 ?
O1 Y1 O1 75.48(12) 2_655 . ?
O1 Y1 O1 65.6(2) 6_665 5_655 ?
O1 Y1 O1 126.8(2) 3_565 4_565 ?
O1 Y1 O1 156.0(2) 7 3_565 ?
O1 Y1 O1 75.48(12) 3_565 . ?
O1 Y1 O1 84.4(2) 8_665 . ?
O1 Y1 O1 119.9(3) 3_565 2_655 ?
O1 Y1 O1 126.8(2) 8_665 6_665 ?
O1 Y1 O1 119.9(3) 5_655 4_565 ?
O1 Y1 O1 75.48(12) 7 4_565 ?
O1 Y1 O1 156.0(2) 5_655 . ?
O1 Y1 O1 65.6(2) 7 2_655 ?
O1 Y1 O1 126.8(2) 5_655 2_655 ?
O1 Y1 O1 75.48(12) 7 5_655 ?
O1 Y1 O1 84.4(2) 5_655 3_565 ?
O1 Y1 O1 75.48(12) 8_665 4_565 ?
O1 Y1 O1 156.0(2) 6_665 4_565 ?
O1 Y1 O1 156.0(2) 8_665 2_655 ?
O1 Y1 O1 119.9(3) 6_665 . ?
O1 Y1 O1 75.48(12) 8_665 5_655 ?
O1 Y1 O1 75.48(12) 6_665 2_655 ?
O1 Y1 O1 75.48(12) 6_665 3_565 ?
O1 Y1 O1 119.9(3) 8_665 7 ?
O1a Y1 O1a 86.9(2) . 4_565 ?
O1a Y1 O1a 86.9(2) 7 2_655 ?
O1a Y1 O1a 74.10(11) 8_665 5_655 ?
O1a Y1 O1a 68.1(2) 2_655 4_565 ?
O1a Y1 O1a 74.10(12) 8_665 4_565 ?
O1a Y1 O1a 74.10(12) 2_655 . ?
O1a Y1 O1a 74.10(11) 7 4_565 ?
O1a Y1 O1a 157.1(2) 3_565 4_565 ?
O1a Y1 O1a 74.10(12) 7 5_655 ?
O1a Y1 O1a 74.10(11) 3_565 . ?
O1a Y1 O1a 127.0(2) 8_665 2_655 ?
O1a Y1 O1a 116.9(3) 5_655 4_565 ?
O1a Y1 O1a 116.9(3) 8_665 7 ?
O1a Y1 O1a 127.0(2) 5_655 . ?
O1a Y1 O1a 157.1(2) 7 . ?
O1a Y1 O1a 157.1(2) 5_655 2_655 ?
O1a Y1 O1a 127.0(2) 7 3_565 ?
O1a Y1 O1a 68.1(2) 5_655 3_565 ?
O1a Y1 O1a 68.1(2) 7 6_665 ?
O1a Y1 O1a 127.0(2) 6_665 4_565 ?
O1a Y1 O1a 68.1(2) 8_665 . ?
O1a Y1 O1a 116.9(3) 6_665 . ?
O1a Y1 O1a 86.9(2) 8_665 3_565 ?
O1a Y1 O1a 74.10(12) 6_665 2_655 ?
O1a Y1 O1a 157.1(2) 8_665 6_665 ?
O1a Y1 O1a 74.10(11) 6_665 3_565 ?
O1a Y1 O1a 86.9(2) 6_665 5_655 ?
O1a Y1 O1a 116.9(3) 3_565 2_655 ?
S1 Pd1 S1 178.9(2) 6_665 . ?
S1 Pd1 S1 90.0 2_655 6_665 ?
S1 Pd1 S1 90.0 2_655 . ?
S1 Pd1 S1 90.0 3_565 . ?
S1 Pd1 S1 90.0 3_565 6_665 ?
S1 Pd1 S1 178.9(2) 2_655 3_565 ?
S1a Pd1 S1a 177.1(2) 6_665 . ?
S1a Pd1 S1a 90.0 2_655 6_665 ?
S1a Pd1 S1a 90.0 2_655 . ?
S1a Pd1 S1a 90.0 3_565 . ?
S1a Pd1 S1a 90.0 3_565 6_665 ?
S1a Pd1 S1a 177.1(2) 2_655 3_565 ?
C1 S1 Pd1 105.8(2) . . ?
O1 C1 S1 126.1(3) . . ?
O1a C1 S1a 125.3(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 N1 C3 110.73(17) 9_576 3_465 ?
C3 N1 C3 69.27(16) 10_466 14_556 ?
C3 N1 C3 180.0 10_466 2_665 ?
C3 N1 C3 73.0(3) 14_556 . ?
C3 N1 C3 69.27(16) 11_666 9_576 ?
C3 N1 C3 110.73(16) 14_556 3_465 ?
C3 N1 C3 110.73(16) 10_466 6_575 ?
C3 N1 C3 73.0(3) 11_666 2_665 ?
C3 N1 C3 110.73(17) 11_666 6_575 ?
C3 N1 C3 110.73(17) 14_556 2_665 ?
C3 N1 C3 69.27(16) . 2_665 ?
C3 N1 C3 180.0 14_556 6_575 ?
C3 N1 C3 69.27(17) 6_575 2_665 ?
C3 N1 C3 107.0(3) 14_556 9_576 ?
C3 N1 C3 107.0(3) 6_575 . ?
C3 N1 C3 110.73(16) 11_666 . ?
C3 N1 C3 107.0(3) 3_465 2_665 ?
C3 N1 C3 180.0 11_666 3_465 ?
C3 N1 C3 69.27(16) 3_465 . ?
C3 N1 C3 69.27(17) 11_666 14_556 ?
C3 N1 C3 69.27(17) 3_465 6_575 ?
C3 N1 C3 110.73(17) 10_466 . ?
C3 N1 C3 110.73(16) 9_576 2_665 ?
C3 N1 C3 69.27(17) 10_466 9_576 ?
C3 N1 C3 180.0 9_576 . ?
C3 N1 C3 107.0(3) 10_466 11_666 ?
C3 N1 C3 73.0(3) 9_576 6_575 ?
C3 N1 C3 73.0(3) 10_466 3_465 ?
C1 O1 Y1 148.0(3) . 4_565 ?
C3 C4 C3 68.8(3) 14_556 . ?
H4c C4 C3 90(4) . 14_556 ?
H4c C4 C3 159(4) . . ?
H4c C4 C3 90(4) 14_556 . ?
H4c C4 C3 159(4) 14_556 14_556 ?
H4c C4 H4c 111(7) . 14_556 ?
H4a C4 C3 98(3) . 14_556 ?
H4a C4 C3 98(3) . . ?
H4a C4 H4c 83(4) . 14_556 ?
H4a C4 H4c 83(4) . . ?
H4b C4 C3 101(3) . 14_556 ?
H4b C4 C3 101(3) . . ?
H4b C4 H4c 84(4) . 14_556 ?
H4b C4 H4c 84(4) . . ?
H4b C4 H4a 158(5) . . ?
C4 C3 N1 109.1(3) . 3_465 ?
C3 C3 N1 53.49(16) 14_556 3_465 ?
C3 C3 N1 55.36(6) 3_465 3_465 ?
C3 C3 N1 55.36(7) 2_665 3_465 ?
C3 C3 C4 125.5(3) 2_665 . ?
C3 C3 C4 55.60(16) 14_556 . ?
C3 C3 C4 125.9(3) 3_465 . ?
H3 C3 N1 96.6(15) . 3_465 ?
H3 C3 N1 97.0(15) 3_465 3_465 ?
H3 C3 C4 118.0(15) 3_465 . ?
H3 C3 C4 117.8(15) . . ?
H3 C3 C3 115.8(15) 3_465 2_665 ?
H3 C3 C3 41.3(15) . 2_665 ?
C1 S1a Pd1 102.93(19) . . ?
C1 O1a Y1 153.3(3) . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C4 H4c 1 0.9600 0.0200 -0.0001
C4 H4a 1 0.9600 0.0200 0.0250
C4 H4b 1 0.9600 0.0200 0.0090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Dy
_database_code_depnum_ccdc_archive 'CCDC 1526332'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Dy O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Dy O8 P Pt2 S8'
_chemical_formula_weight         1492.95
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6485(7)
_cell_length_b                   12.6485(7)
_cell_length_c                   15.1509(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2423.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5838
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    7.706
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8333.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0454
_exptl_crystal_description       plate
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28695
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1964
_reflns_number_total             2584
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.3755
_refine_diff_density_min         -1.5206
_refine_diff_density_rms         0.3230
_refine_ls_d_res_high            0.7901
_refine_ls_d_res_low             8.9438
_refine_ls_goodness_of_fit_ref   1.0070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.0070
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0052P)²+5.7591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0405
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.25 0.25 0.37628(2) 0.01313(9) Uani 1.000000 4 S T P
Dy1 Dy 0.25 0.25 0.13496(3) 0.01105(9) Uani 1.000000 4 S T P
Pt2 Pt 0.25 0.25 -0.10398(2) 0.01368(9) Uani 1.000000 4 S T P
S1 S 0.40111(8) 0.14567(8) 0.37395(7) 0.0171(2) Uani 1.000000 1 . . .
S2 S 0.28526(9) 0.07014(8) -0.10308(7) 0.0188(2) Uani 1.000000 1 . . .
P1 P 0.75 0.25 0.5 0.0164(5) Uani 1.000000 4 S T P
O2 O 0.3437(2) 0.1162(2) 0.05911(18) 0.0168(6) Uani 1.000000 1 . . .
O1 O 0.4086(2) 0.2234(2) 0.21303(18) 0.0146(6) Uani 1.000000 1 . . .
C3 C 0.3340(3) 0.0482(3) 0.0013(3) 0.0156(10) Uani 1.000000 1 . . .
C1 C 0.4500(3) 0.1654(3) 0.2692(3) 0.0147(9) Uani 1.000000 1 . . .
C2 C 0.5499(3) 0.1072(3) 0.2453(3) 0.0219(10) Uani 1.000000 1 . . .
H2a H 0.5761(12) 0.0689(17) 0.2971(6) 0.0328(15) Uiso 1.000000 1 GR . .
H2b H 0.5351(6) 0.0569(15) 0.1977(12) 0.0328(15) Uiso 1.000000 1 GR . .
H2c H 0.6035(8) 0.1579(4) 0.2256(17) 0.0328(15) Uiso 1.000000 1 GR . .
C4 C 0.3656(4) -0.0649(3) 0.0214(3) 0.0275(11) Uani 1.000000 1 . . .
H4a H 0.354(2) -0.1088(6) -0.0311(7) 0.0412(17) Uiso 1.000000 1 GR . .
H4b H 0.4404(7) -0.0672(5) 0.0380(18) 0.0412(17) Uiso 1.000000 1 GR . .
H4c H 0.3225(15) -0.0919(8) 0.0701(13) 0.0412(17) Uiso 1.000000 1 GR . .
C6 C 0.6675(3) 0.3510(4) 0.3552(3) 0.0239(10) Uani 1.000000 1 . . .
H6 H 0.6364(3) 0.2845(4) 0.3417(3) 0.0287(12) Uiso 1.000000 1 R . .
C5 C 0.7297(3) 0.3624(3) 0.4302(3) 0.0175(10) Uani 1.000000 1 . . .
C9 C 0.7551(4) 0.5450(4) 0.3961(3) 0.0278(11) Uani 1.000000 1 . . .
H9 H 0.7839(4) 0.6122(4) 0.4104(3) 0.0334(14) Uiso 1.000000 1 R . .
C10 C 0.7737(3) 0.4600(3) 0.4510(3) 0.0206(10) Uani 1.000000 1 . . .
H10 H 0.8160(3) 0.4680(3) 0.5024(3) 0.0247(12) Uiso 1.000000 1 R . .
C8 C 0.6949(4) 0.5336(4) 0.3206(3) 0.0328(13) Uani 1.000000 1 . . .
H8 H 0.6837(4) 0.5924(4) 0.2827(3) 0.0394(15) Uiso 1.000000 1 R . .
C7 C 0.6510(4) 0.4369(4) 0.3001(3) 0.0305(12) Uani 1.000000 1 . . .
H7 H 0.6095(4) 0.4291(4) 0.2482(3) 0.0366(14) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3229(10) 3 ?
Pt1 S1 2.3229(10) 2 ?
Pt1 S1 2.3229(10) . ?
Pt1 S1 2.3229(10) 4 ?
Dy1 O2 2.364(3) 3 ?
Dy1 O2 2.364(3) 4 ?
Dy1 O2 2.364(3) . ?
Dy1 O2 2.364(3) 2 ?
Dy1 O1 2.353(3) 3 ?
Dy1 O1 2.353(3) 4 ?
Dy1 O1 2.353(3) . ?
Dy1 O1 2.353(3) 2 ?
Pt2 S2 2.3183(11) . ?
Pt2 S2 2.3183(11) 4 ?
Pt2 S2 2.3183(11) 3 ?
Pt2 S2 2.3183(11) 2 ?
S1 C1 1.722(4) . ?
S2 C3 1.720(4) . ?
P1 C5 1.790(4) 6_666 ?
P1 C5 1.790(4) . ?
P1 C5 1.790(4) 4_655 ?
P1 C5 1.790(4) 7_656 ?
O2 C3 1.234(5) . ?
O1 C1 1.239(5) . ?
C3 C4 1.516(6) . ?
C1 C2 1.507(5) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.389(6) . ?
C6 C7 1.386(6) . ?
C5 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C9 C8 1.382(7) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.379(7) . ?
C7 H7 0.9500 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.987(5) . 3 ?
S1 Pt1 S1 178.27(5) 4 . ?
S1 Pt1 S1 89.987(5) 4 3 ?
S1 Pt1 S1 178.27(5) 2 3 ?
S1 Pt1 S1 89.987(5) 2 . ?
S1 Pt1 S1 89.987(5) 4 2 ?
O2 Dy1 O2 76.33(6) . 3 ?
O2 Dy1 O2 121.83(13) 4 . ?
O2 Dy1 O2 76.33(6) 4 3 ?
O2 Dy1 O2 121.83(13) 2 3 ?
O2 Dy1 O2 76.33(6) 2 . ?
O2 Dy1 O2 76.33(6) 4 2 ?
O1 Dy1 O2 140.72(10) 4 . ?
O1 Dy1 O2 140.72(10) 2 3 ?
O1 Dy1 O2 72.89(9) . 2 ?
O1 Dy1 O2 73.42(9) 4 4 ?
O1 Dy1 O2 72.89(9) 2 4 ?
O1 Dy1 O2 140.72(10) 3 2 ?
O1 Dy1 O2 140.72(10) . 4 ?
O1 Dy1 O2 141.53(10) 3 4 ?
O1 Dy1 O2 141.53(10) 2 . ?
O1 Dy1 O2 141.53(10) . 3 ?
O1 Dy1 O2 72.89(9) 4 3 ?
O1 Dy1 O2 73.42(9) . . ?
O1 Dy1 O2 141.53(10) 4 2 ?
O1 Dy1 O2 73.42(9) 3 3 ?
O1 Dy1 O2 72.89(9) 3 . ?
O1 Dy1 O2 73.42(9) 2 2 ?
O1 Dy1 O1 75.36(6) . 3 ?
O1 Dy1 O1 119.65(13) 4 . ?
O1 Dy1 O1 75.36(6) 4 3 ?
O1 Dy1 O1 119.65(13) 2 3 ?
O1 Dy1 O1 75.36(6) 2 . ?
O1 Dy1 O1 75.36(6) 4 2 ?
S2 Pt2 S2 89.9980(19) . 3 ?
S2 Pt2 S2 89.9980(19) 4 2 ?
S2 Pt2 S2 179.33(6) 4 . ?
S2 Pt2 S2 179.33(6) 2 3 ?
S2 Pt2 S2 89.9980(19) 2 . ?
S2 Pt2 S2 89.9980(18) 4 3 ?
C1 S1 Pt1 103.12(14) . 2 ?
C3 S2 Pt2 103.46(15) . 2 ?
C5 P1 C5 110.44(13) 7_656 4_655 ?
C5 P1 C5 107.6(3) 7_656 6_666 ?
C5 P1 C5 110.44(14) 7_656 . ?
C5 P1 C5 110.44(14) 6_666 4_655 ?
C5 P1 C5 110.44(13) 6_666 . ?
C5 P1 C5 107.6(3) . 4_655 ?
C3 O2 Dy1 142.6(3) . 2 ?
C1 O1 Dy1 142.2(3) . 2 ?
O2 C3 S2 125.1(3) . . ?
C4 C3 S2 115.5(3) . . ?
C4 C3 O2 119.3(4) . . ?
O1 C1 S1 124.6(3) . . ?
C2 C1 S1 116.8(3) . . ?
C2 C1 O1 118.6(4) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 C6 H6 120.1(3) . . ?
C7 C6 H6 120.1(3) . . ?
C7 C6 C5 119.8(4) . . ?
C6 C5 P1 118.8(3) . 4_655 ?
C10 C5 P1 120.9(3) . 4_655 ?
C10 C5 C6 120.3(4) . . ?
C10 C9 H9 119.6(3) . . ?
C8 C9 H9 119.6(3) . . ?
C8 C9 C10 120.8(5) . . ?
C9 C10 C5 119.1(4) . . ?
H10 C10 C5 120.4(3) . . ?
H10 C10 C9 120.4(3) . . ?
H8 C8 C9 120.0(3) . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8 120.0(3) . . ?
C8 C7 C6 120.0(5) . . ?
H7 C7 C6 120.0(3) . . ?
H7 C7 C8 120.0(3) . . ?

_olex2_date_sample_data_collection 31.08.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Y
_database_code_depnum_ccdc_archive 'CCDC 1526333'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Y, C24 H20 P'
_chemical_formula_sum            'C40 H44 O8 P Pt2 S8 Y'
_chemical_formula_weight         1419.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99864 3.60419 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91212999821
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6436(5)
_cell_length_b                   12.6436(5)
_cell_length_c                   15.1616(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2423.74(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    7.382
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0821 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.8160.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44184
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2684
_reflns_number_total             3020
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.1135
_refine_diff_density_min         -0.6664
_refine_diff_density_rms         0.1571
_refine_ls_d_res_high            0.7501
_refine_ls_d_res_low             8.9404
_refine_ls_goodness_of_fit_ref   1.0376
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.0376
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+1.0230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0363
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C9(H9), C8(H8), C7(H7)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.25 0.25 0.623000(10) 0.01206(5) Uani 1.000000 4 S T P
Pt2 Pt 0.25 0.25 1.104285(10) 0.01303(5) Uani 1.000000 4 S T P
Y1 Y 0.25 0.25 0.86441(2) 0.00962(8) Uani 1.000000 4 S T P
S1 S 0.40139(4) 0.14592(4) 0.62563(3) 0.01570(11) Uani 1.000000 1 . . .
S2 S 0.42982(4) 0.28608(4) 1.10304(4) 0.01813(11) Uani 1.000000 1 . . .
P1 P 0.25 0.75 0.5 0.0149(2) Uani 1.000000 4 S T P
C3 C 0.45171(16) 0.33365(16) 0.99860(14) 0.0149(4) Uani 1.000000 1 . . .
C1 C 0.44917(16) 0.16532(16) 0.73053(13) 0.0140(4) Uani 1.000000 1 . . .
C4 C 0.56375(18) 0.3655(2) 0.97716(16) 0.0273(5) Uani 1.000000 1 . . .
H4a H 0.6083(3) 0.3563(12) 1.0295(3) 0.0409(8) Uiso 1.000000 1 GR . .
H4b H 0.5907(5) 0.3211(9) 0.9292(8) 0.0409(8) Uiso 1.000000 1 GR . .
H4c H 0.5651(3) 0.4398(4) 0.9589(11) 0.0409(8) Uiso 1.000000 1 GR . .
C2 C 0.54900(17) 0.10706(18) 0.75468(15) 0.0217(5) Uani 1.000000 1 . . .
H2a H 0.5335(3) 0.0552(9) 0.8010(7) 0.0326(7) Uiso 1.000000 1 GR . .
H2b H 0.5766(7) 0.0705(10) 0.7026(3) 0.0326(7) Uiso 1.000000 1 GR . .
H2c H 0.6018(5) 0.1576(2) 0.7762(10) 0.0326(7) Uiso 1.000000 1 GR . .
O2 O 0.38329(11) 0.34229(11) 0.94077(9) 0.0156(3) Uani 1.000000 1 . . .
O1 O 0.40742(11) 0.22249(11) 0.78670(9) 0.0153(3) Uani 1.000000 1 . . .
C5 C 0.26950(16) 0.63754(16) 0.43016(14) 0.0172(4) Uani 1.000000 1 . . .
C6 C 0.33255(18) 0.64888(19) 0.35477(15) 0.0237(5) Uani 1.000000 1 . . .
H6 H 0.36396(18) 0.71520(19) 0.34131(15) 0.0284(6) Uiso 1.000000 1 R . .
C10 C 0.22537(17) 0.54006(17) 0.45105(15) 0.0205(5) Uani 1.000000 1 . . .
H10 H 0.18274(17) 0.53208(17) 0.50222(15) 0.0246(6) Uiso 1.000000 1 R . .
C9 C 0.2446(2) 0.45462(19) 0.39601(17) 0.0280(6) Uani 1.000000 1 . . .
H9 H 0.2163(2) 0.38721(19) 0.41044(17) 0.0336(7) Uiso 1.000000 1 R . .
C8 C 0.3044(2) 0.46642(19) 0.32043(16) 0.0292(6) Uani 1.000000 1 . . .
H8 H 0.3149(2) 0.40769(19) 0.28236(16) 0.0350(7) Uiso 1.000000 1 R . .
C7 C 0.3488(2) 0.5626(2) 0.29993(16) 0.0294(6) Uani 1.000000 1 . . .
H7 H 0.3906(2) 0.5700(2) 0.24821(16) 0.0353(7) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3232(5) 3 ?
Pt1 S1 2.3232(5) 2 ?
Pt1 S1 2.3232(5) . ?
Pt1 S1 2.3232(5) 4 ?
Pt2 S2 2.3190(6) 4 ?
Pt2 S2 2.3190(6) 2 ?
Pt2 S2 2.3190(6) . ?
Pt2 S2 2.3190(6) 3 ?
Y1 O2 2.3542(14) 3 ?
Y1 O2 2.3542(14) 2 ?
Y1 O2 2.3542(14) . ?
Y1 O2 2.3542(14) 4 ?
Y1 O1 2.3389(14) . ?
Y1 O1 2.3389(14) 3 ?
Y1 O1 2.3389(14) 4 ?
Y1 O1 2.3389(14) 2 ?
S1 C1 1.719(2) . ?
S2 C3 1.716(2) . ?
P1 C5 1.790(2) 6_566 ?
P1 C5 1.790(2) . ?
P1 C5 1.790(2) 4_565 ?
P1 C5 1.790(2) 7_666 ?
C3 C4 1.508(3) . ?
C3 O2 1.236(2) . ?
C1 C2 1.507(3) . ?
C1 O1 1.235(2) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C5 C6 1.401(3) . ?
C5 C10 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.375(4) . ?
C7 H7 0.9500 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.983(2) . 3 ?
S1 Pt1 S1 178.03(3) 4 . ?
S1 Pt1 S1 89.983(2) 4 3 ?
S1 Pt1 S1 178.03(3) 2 3 ?
S1 Pt1 S1 89.983(2) 2 . ?
S1 Pt1 S1 89.983(2) 4 2 ?
S2 Pt2 S2 179.07(3) . 4 ?
S2 Pt2 S2 179.07(3) 3 2 ?
S2 Pt2 S2 90.0 3 . ?
S2 Pt2 S2 90.0 2 4 ?
S2 Pt2 S2 89.9962(3) 3 4 ?
S2 Pt2 S2 89.9962(3) 2 . ?
O2 Y1 O2 121.08(7) . 4 ?
O2 Y1 O2 121.08(7) 3 2 ?
O2 Y1 O2 76.00(3) 3 4 ?
O2 Y1 O2 76.00(3) 2 4 ?
O2 Y1 O2 76.00(3) 2 . ?
O2 Y1 O2 76.00(3) 3 . ?
O1 Y1 O2 73.71(5) 3 4 ?
O1 Y1 O2 73.71(5) 2 . ?
O1 Y1 O2 141.55(5) 4 . ?
O1 Y1 O2 140.89(5) 3 . ?
O1 Y1 O2 141.55(5) 2 3 ?
O1 Y1 O2 141.55(5) 3 2 ?
O1 Y1 O2 140.89(5) 4 3 ?
O1 Y1 O2 73.28(5) 3 3 ?
O1 Y1 O2 73.28(5) 2 2 ?
O1 Y1 O2 141.55(5) . 4 ?
O1 Y1 O2 73.28(5) 4 4 ?
O1 Y1 O2 140.89(5) . 2 ?
O1 Y1 O2 73.71(5) 4 2 ?
O1 Y1 O2 73.71(5) . 3 ?
O1 Y1 O2 140.89(5) 2 4 ?
O1 Y1 O2 73.28(5) . . ?
O1 Y1 O1 75.30(3) . 3 ?
O1 Y1 O1 119.51(7) 4 . ?
O1 Y1 O1 75.30(3) 4 3 ?
O1 Y1 O1 119.51(7) 2 3 ?
O1 Y1 O1 75.30(3) 4 2 ?
O1 Y1 O1 75.30(3) 2 . ?
C1 S1 Pt1 102.98(7) . 2 ?
C3 S2 Pt2 103.56(7) . 4 ?
C5 P1 C5 110.48(7) 7_666 . ?
C5 P1 C5 110.48(7) 7_666 4_565 ?
C5 P1 C5 110.48(7) 6_566 4_565 ?
C5 P1 C5 107.47(14) 7_666 6_566 ?
C5 P1 C5 110.48(7) 6_566 . ?
C5 P1 C5 107.47(14) . 4_565 ?
C4 C3 S2 116.35(16) . . ?
O2 C3 S2 124.92(16) . . ?
O2 C3 C4 118.73(19) . . ?
C2 C1 S1 116.71(15) . . ?
O1 C1 S1 124.83(16) . . ?
O1 C1 C2 118.46(19) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C3 O2 Y1 143.68(13) . 4 ?
C1 O1 Y1 142.92(13) . 2 ?
C6 C5 P1 118.67(16) . 4_565 ?
C10 C5 P1 120.96(17) . 4_565 ?
C10 C5 C6 120.4(2) . . ?
H6 C6 C5 120.23(13) . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 H6 120.23(15) . . ?
H10 C10 C5 120.54(13) . . ?
C9 C10 C5 118.9(2) . . ?
C9 C10 H10 120.54(15) . . ?
H9 C9 C10 119.63(15) . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.63(14) . . ?
H8 C8 C9 119.78(14) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.78(15) . . ?
C8 C7 C6 120.0(2) . . ?
H7 C7 C6 120.01(15) . . ?
H7 C7 C8 120.01(15) . . ?

_olex2_date_sample_data_collection 26.08.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Gd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526334'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_2Gd-RT              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.10 Report
RESPONSE: No comment
;
_vrf_PLAT241_2Gd-RT              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Gd-RT_2            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Gd-RT              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Gd1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Gd-RT_2            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT342_2Gd-RT              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00825 Ang.
RESPONSE: Slight unmodellable disorder
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Gd O8 P Pt2 S8'
_chemical_formula_weight         1487.70
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.800(2)
_cell_length_b                   12.800(2)
_cell_length_c                   15.345(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2514.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    7.262
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0706 after correction.
The Ratio of minimum to maximum transmission is 0.7371.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.9650
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37300
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.61
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                2169
_reflns_number_total             2678
_reflns_threshold_expression     I>=2u(I)
_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  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.6646
_refine_diff_density_min         -0.7938
_refine_diff_density_rms         0.1507
_refine_ls_d_res_high            0.7901
_refine_ls_d_res_low             7.7960
_refine_ls_goodness_of_fit_ref   1.0510
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.0510
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+5.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt2 Pt 0.25 0.25 0.37383(2) 0.03689(10) Uani 1.000000 4 S T P
Gd1 Gd 0.25 0.25 0.13389(2) 0.02795(10) Uani 1.000000 4 S T P
Pt1 Pt 0.25 0.25 -0.10200(2) 0.04002(11) Uani 1.000000 4 S T P
S2 S 0.40030(10) 0.14873(11) 0.37256(8) 0.0508(3) Uani 1.000000 1 . . .
S1 S 0.21381(13) 0.42702(11) -0.10216(9) 0.0611(4) Uani 1.000000 1 . . .
P1 P 0.75 0.25 0.5 0.0413(5) Uani 1.000000 4 S T P
C3 C 0.4469(3) 0.1626(4) 0.2696(3) 0.0413(10) Uani 1.000000 1 . . .
C1 C 0.1693(4) 0.4526(4) -0.0003(3) 0.0425(10) Uani 1.000000 1 . . .
C2 C 0.1383(5) 0.5632(4) 0.0192(4) 0.0693(16) Uani 1.000000 1 . . .
H2a H 0.155(3) 0.6068(7) -0.0297(12) 0.104(2) Uiso 1.000000 1 GR . .
H2b H 0.0645(7) 0.5663(7) 0.030(3) 0.104(2) Uiso 1.000000 1 GR . .
H2c H 0.175(2) 0.5873(12) 0.0697(17) 0.104(2) Uiso 1.000000 1 GR . .
C4 C 0.5456(4) 0.1061(5) 0.2459(3) 0.0620(15) Uani 1.000000 1 . . .
H4a H 0.5734(17) 0.072(3) 0.2967(7) 0.093(2) Uiso 1.000000 1 GR . .
H4b H 0.5307(7) 0.055(2) 0.2020(19) 0.093(2) Uiso 1.000000 1 GR . .
H4c H 0.5958(12) 0.1551(7) 0.224(2) 0.093(2) Uiso 1.000000 1 GR . .
O1 O 0.1588(3) 0.3866(3) 0.0586(2) 0.0509(8) Uani 1.000000 1 . . .
O2 O 0.4074(2) 0.2195(3) 0.2126(2) 0.0486(8) Uani 1.000000 1 . . .
C5 C 0.7358(4) 0.3618(4) 0.4311(3) 0.0451(11) Uani 1.000000 1 . . .
C6 C 0.6749(5) 0.3555(5) 0.3566(3) 0.0641(15) Uani 1.000000 1 . . .
H6 H 0.6412(5) 0.2934(5) 0.3426(3) 0.0770(18) Uiso 1.000000 1 R . .
C9 C 0.7687(6) 0.5408(4) 0.3999(5) 0.0770(19) Uani 1.000000 1 . . .
H9 H 0.7987(6) 0.6046(4) 0.4146(5) 0.092(2) Uiso 1.000000 1 R . .
C10 C 0.7832(4) 0.4557(4) 0.4532(4) 0.0572(13) Uani 1.000000 1 . . .
H10 H 0.8241(4) 0.4610(4) 0.5031(4) 0.0687(16) Uiso 1.000000 1 R . .
C7 C 0.6644(5) 0.4420(6) 0.3028(4) 0.0773(19) Uani 1.000000 1 . . .
H7 H 0.6258(5) 0.4374(6) 0.2516(4) 0.093(2) Uiso 1.000000 1 R . .
C8 C 0.7104(6) 0.5329(5) 0.3252(5) 0.083(2) Uani 1.000000 1 . . .
H8 H 0.7026(6) 0.5910(5) 0.2895(5) 0.100(3) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt2 S2 2.3198(13) 3 ?
Pt2 S2 2.3198(13) 2 ?
Pt2 S2 2.3198(13) . ?
Pt2 S2 2.3198(13) 4 ?
Gd1 O1 2.399(3) 2 ?
Gd1 O1 2.399(3) 4 ?
Gd1 O1 2.399(3) . ?
Gd1 O1 2.399(3) 3 ?
Gd1 O2 2.382(3) 3 ?
Gd1 O2 2.382(3) 4 ?
Gd1 O2 2.382(3) . ?
Gd1 O2 2.382(3) 2 ?
Pt1 S1 2.3128(14) . ?
Pt1 S1 2.3128(14) 4 ?
Pt1 S1 2.3128(14) 2 ?
Pt1 S1 2.3128(14) 3 ?
S2 C3 1.699(5) . ?
S1 C1 1.696(5) . ?
P1 C5 1.789(5) 6_666 ?
P1 C5 1.789(5) . ?
P1 C5 1.789(5) 4_655 ?
P1 C5 1.789(5) 7_656 ?
C3 C4 1.500(7) . ?
C3 O2 1.245(5) . ?
C1 C2 1.501(7) . ?
C1 O1 1.245(5) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C5 C6 1.387(7) . ?
C5 C10 1.388(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(8) . ?
C9 C8 1.370(10) . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.348(10) . ?
C8 H8 0.9300 . ?

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
_geom_angle_publ_flag
S2 Pt2 S2 89.996(11) . 3 ?
S2 Pt2 S2 179.03(6) 4 . ?
S2 Pt2 S2 89.996(11) 4 3 ?
S2 Pt2 S2 179.03(6) 2 3 ?
S2 Pt2 S2 89.996(11) 2 . ?
S2 Pt2 S2 89.996(11) 4 2 ?
O1 Gd1 O1 76.60(7) . 2 ?
O1 Gd1 O1 122.45(16) 4 . ?
O1 Gd1 O1 76.60(7) 4 2 ?
O1 Gd1 O1 122.45(16) 3 2 ?
O1 Gd1 O1 76.60(7) 3 . ?
O1 Gd1 O1 76.60(7) 4 3 ?
O2 Gd1 O1 73.32(11) 4 . ?
O2 Gd1 O1 140.84(12) 2 2 ?
O2 Gd1 O1 72.97(12) . 3 ?
O2 Gd1 O1 140.84(12) 4 4 ?
O2 Gd1 O1 141.38(12) 2 4 ?
O2 Gd1 O1 140.84(12) 3 3 ?
O2 Gd1 O1 73.32(11) . 4 ?
O2 Gd1 O1 72.97(12) 3 4 ?
O2 Gd1 O1 72.97(12) 2 . ?
O2 Gd1 O1 141.38(12) . 2 ?
O2 Gd1 O1 72.97(12) 4 2 ?
O2 Gd1 O1 140.84(12) . . ?
O2 Gd1 O1 141.38(12) 4 3 ?
O2 Gd1 O1 73.32(11) 3 2 ?
O2 Gd1 O1 141.38(12) 3 . ?
O2 Gd1 O1 73.32(11) 2 3 ?
O2 Gd1 O2 75.09(7) . 3 ?
O2 Gd1 O2 119.04(15) 4 . ?
O2 Gd1 O2 75.09(7) 4 3 ?
O2 Gd1 O2 119.04(15) 2 3 ?
O2 Gd1 O2 75.09(7) 2 . ?
O2 Gd1 O2 75.09(7) 4 2 ?
S1 Pt1 S1 90.000(7) . 2 ?
S1 Pt1 S1 90.000(7) 4 3 ?
S1 Pt1 S1 179.87(7) 4 . ?
S1 Pt1 S1 179.87(7) 3 2 ?
S1 Pt1 S1 90.000(7) 3 . ?
S1 Pt1 S1 90.000(7) 4 2 ?
C3 S2 Pt2 103.93(16) . 2 ?
C1 S1 Pt1 104.80(16) . 3 ?
C5 P1 C5 110.43(15) 7_656 4_655 ?
C5 P1 C5 107.6(3) 7_656 6_666 ?
C5 P1 C5 110.43(16) 7_656 . ?
C5 P1 C5 110.43(16) 6_666 4_655 ?
C5 P1 C5 110.43(15) 6_666 . ?
C5 P1 C5 107.6(3) . 4_655 ?
C4 C3 S2 118.1(3) . . ?
O2 C3 S2 124.9(4) . . ?
O2 C3 C4 117.0(4) . . ?
C2 C1 S1 117.0(4) . . ?
O1 C1 S1 125.1(4) . . ?
O1 C1 C2 117.9(5) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C1 O1 Gd1 142.3(3) . 3 ?
C3 O2 Gd1 142.7(3) . 2 ?
C6 C5 P1 119.9(4) . 4_655 ?
C10 C5 P1 120.3(4) . 4_655 ?
C10 C5 C6 119.8(5) . . ?
H6 C6 C5 120.1(3) . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1(4) . . ?
C10 C9 H9 119.6(4) . . ?
C8 C9 H9 119.6(4) . . ?
C8 C9 C10 120.8(6) . . ?
C9 C10 C5 118.8(6) . . ?
H10 C10 C5 120.6(3) . . ?
H10 C10 C9 120.6(4) . . ?
H7 C7 C6 120.2(4) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2(4) . . ?
C7 C8 C9 121.0(6) . . ?
H8 C8 C9 119.5(4) . . ?
H8 C8 C7 119.5(4) . . ?

_olex2_date_sample_data_collection 2015-01-22
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Ho
_database_code_depnum_ccdc_archive 'CCDC 1526335'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_2Ho                 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.17 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Ho O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Ho O8 P Pt2 S8'
_chemical_formula_weight         1495.38
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ho -0.01807 5.00960 26.90490 17.29400 14.55830 3.63837 2.07051 0.19794 11.44070
92.65660 4.56795978546
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6459(4)
_cell_length_b                   12.6459(4)
_cell_length_c                   15.1400(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2421.17(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9257
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.65
_exptl_absorpt_coefficient_mu    7.806
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0601 after correction.
The Ratio of minimum to maximum transmission is 0.8075.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0510
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46482
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2618
_reflns_number_total             3145
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.1257
_refine_diff_density_min         -0.9805
_refine_diff_density_rms         0.2272
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             8.9420
_refine_ls_goodness_of_fit_ref   1.0340
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0201
_refine_ls_restrained_S_all      1.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+2.0863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0403
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C7(H7), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.25 0.25 0.623423(13) 0.01233(5) Uani 1.000000 4 S T P
Pt2 Pt 0.25 0.25 1.103906(13) 0.01315(5) Uani 1.000000 4 S T P
Ho1 Ho 0.25 0.25 0.864550(15) 0.01035(6) Uani 1.000000 4 S T P
S1 S 0.40128(5) 0.35401(5) 0.62588(4) 0.01592(14) Uani 1.000000 1 . . .
S2 S 0.42986(5) 0.21414(6) 1.10283(4) 0.01831(14) Uani 1.000000 1 . . .
P1 P 0.75 0.25 0.5 0.0153(3) Uani 1.000000 4 S T P
C3 C 0.4516(2) 0.1663(2) 0.99849(18) 0.0160(6) Uani 1.000000 1 . . .
C5 C 0.6376(2) 0.2702(2) 0.43008(17) 0.0174(6) Uani 1.000000 1 . . .
C1 C 0.4495(2) 0.3343(2) 0.73055(17) 0.0147(5) Uani 1.000000 1 . . .
C2 C 0.5493(2) 0.3927(2) 0.75486(18) 0.0218(6) Uani 1.000000 1 . . .
H2a H 0.5766(8) 0.4299(12) 0.7028(4) 0.0327(9) Uiso 1.000000 1 GR . .
H2b H 0.5338(4) 0.4440(11) 0.8016(9) 0.0327(9) Uiso 1.000000 1 GR . .
H2c H 0.6024(6) 0.3422(3) 0.7759(12) 0.0327(9) Uiso 1.000000 1 GR . .
C6 C 0.6487(2) 0.3327(2) 0.35499(18) 0.0241(6) Uani 1.000000 1 . . .
H6 H 0.7151(2) 0.3640(2) 0.34166(18) 0.0289(8) Uiso 1.000000 1 R . .
C10 C 0.5401(2) 0.2259(2) 0.45100(19) 0.0206(6) Uani 1.000000 1 . . .
H10 H 0.5321(2) 0.1833(2) 0.50224(19) 0.0247(7) Uiso 1.000000 1 R . .
C7 C 0.5631(2) 0.3491(2) 0.2998(2) 0.0286(7) Uani 1.000000 1 . . .
H7 H 0.5707(2) 0.3906(2) 0.2479(2) 0.0343(8) Uiso 1.000000 1 R . .
C9 C 0.4547(2) 0.2451(3) 0.3957(2) 0.0272(7) Uani 1.000000 1 . . .
H9 H 0.3874(2) 0.2166(3) 0.4100(2) 0.0326(8) Uiso 1.000000 1 R . .
C8 C 0.4665(2) 0.3049(3) 0.3205(2) 0.0296(7) Uani 1.000000 1 . . .
H8 H 0.4078(2) 0.3158(3) 0.2825(2) 0.0355(9) Uiso 1.000000 1 R . .
C4 C 0.5641(2) 0.1348(3) 0.9775(2) 0.0280(7) Uani 1.000000 1 . . .
H4a H 0.5921(6) 0.1810(11) 0.9311(10) 0.0420(10) Uiso 1.000000 1 GR . .
H4b H 0.6077(4) 0.1416(16) 1.0307(4) 0.0420(10) Uiso 1.000000 1 GR . .
H4c H 0.5655(3) 0.0612(6) 0.9571(13) 0.0420(10) Uiso 1.000000 1 GR . .
O2 O 0.38350(14) 0.15684(14) 0.94064(12) 0.0159(4) Uani 1.000000 1 . . .
O1 O 0.40786(13) 0.27699(14) 0.78699(12) 0.0153(4) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3219(7) 4 ?
Pt1 S1 2.3219(7) 2 ?
Pt1 S1 2.3219(7) . ?
Pt1 S1 2.3219(7) 3 ?
Pt2 S2 2.3193(7) 3 ?
Pt2 S2 2.3193(7) 2 ?
Pt2 S2 2.3193(7) . ?
Pt2 S2 2.3193(7) 4 ?
Ho1 O2 2.3590(17) 4 ?
Ho1 O2 2.3590(17) 2 ?
Ho1 O2 2.3590(17) . ?
Ho1 O2 2.3590(17) 3 ?
Ho1 O1 2.3411(17) . ?
Ho1 O1 2.3411(17) 4 ?
Ho1 O1 2.3411(17) 3 ?
Ho1 O1 2.3411(17) 2 ?
S1 C1 1.716(3) . ?
S2 C3 1.714(3) . ?
P1 C5 1.791(3) 6_666 ?
P1 C5 1.791(3) . ?
P1 C5 1.791(3) 4_655 ?
P1 C5 1.791(3) 7_656 ?
C3 C4 1.511(4) . ?
C3 O2 1.234(3) . ?
C5 C6 1.392(4) . ?
C5 C10 1.390(4) . ?
C1 C2 1.508(4) . ?
C1 O1 1.238(3) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(5) . ?
C8 H8 0.9500 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 178.17(3) . 4 ?
S1 Pt1 S1 89.985(3) 3 . ?
S1 Pt1 S1 89.985(3) 3 4 ?
S1 Pt1 S1 89.985(3) 2 4 ?
S1 Pt1 S1 89.985(3) 2 . ?
S1 Pt1 S1 178.17(3) 3 2 ?
S2 Pt2 S2 89.9972(3) . 3 ?
S2 Pt2 S2 89.9972(3) 4 2 ?
S2 Pt2 S2 179.20(3) 4 . ?
S2 Pt2 S2 179.20(3) 2 3 ?
S2 Pt2 S2 89.9972(4) 4 3 ?
S2 Pt2 S2 89.9972(3) 2 . ?
O2 Ho1 O2 76.20(4) . 3 ?
O2 Ho1 O2 76.20(4) 4 2 ?
O2 Ho1 O2 76.20(4) 4 3 ?
O2 Ho1 O2 121.54(9) 2 3 ?
O2 Ho1 O2 76.20(4) 2 . ?
O2 Ho1 O2 121.54(9) 4 . ?
O1 Ho1 O2 73.43(6) 4 3 ?
O1 Ho1 O2 140.82(6) 2 . ?
O1 Ho1 O2 73.43(6) 3 . ?
O1 Ho1 O2 141.48(6) 4 . ?
O1 Ho1 O2 73.43(6) 2 4 ?
O1 Ho1 O2 140.82(6) 4 2 ?
O1 Ho1 O2 140.82(6) 3 4 ?
O1 Ho1 O2 72.99(6) 4 4 ?
O1 Ho1 O2 72.99(6) 2 2 ?
O1 Ho1 O2 140.82(6) . 3 ?
O1 Ho1 O2 72.99(6) 3 3 ?
O1 Ho1 O2 73.43(6) . 2 ?
O1 Ho1 O2 141.48(6) 3 2 ?
O1 Ho1 O2 141.48(6) . 4 ?
O1 Ho1 O2 141.48(6) 2 3 ?
O1 Ho1 O2 72.99(6) . . ?
O1 Ho1 O1 119.79(9) . 4 ?
O1 Ho1 O1 75.43(4) 3 . ?
O1 Ho1 O1 75.43(4) 3 4 ?
O1 Ho1 O1 75.43(4) 2 4 ?
O1 Ho1 O1 119.79(9) 3 2 ?
O1 Ho1 O1 75.43(4) 2 . ?
C1 S1 Pt1 103.02(9) . 4 ?
C3 S2 Pt2 103.47(10) . 2 ?
C5 P1 C5 110.45(9) 7_656 . ?
C5 P1 C5 110.45(9) 7_656 4_655 ?
C5 P1 C5 110.45(9) 6_666 4_655 ?
C5 P1 C5 107.53(17) 7_656 6_666 ?
C5 P1 C5 110.45(9) 6_666 . ?
C5 P1 C5 107.53(17) . 4_655 ?
C4 C3 S2 116.0(2) . . ?
O2 C3 S2 125.2(2) . . ?
O2 C3 C4 118.8(2) . . ?
C6 C5 P1 118.9(2) . 4_655 ?
C10 C5 P1 120.8(2) . 4_655 ?
C10 C5 C6 120.3(3) . . ?
C2 C1 S1 116.85(19) . . ?
O1 C1 S1 124.8(2) . . ?
O1 C1 C2 118.3(2) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H6 C6 C5 120.03(17) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.03(18) . . ?
H10 C10 C5 120.59(16) . . ?
C9 C10 C5 118.8(3) . . ?
C9 C10 H10 120.59(18) . . ?
H7 C7 C6 120.18(18) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.18(18) . . ?
H9 C9 C10 119.62(18) . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.62(18) . . ?
C9 C8 C7 120.5(3) . . ?
H8 C8 C7 119.75(18) . . ?
H8 C8 C9 119.75(18) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C3 O2 Ho1 142.90(17) . 2 ?
C1 O1 Ho1 142.57(17) . 4 ?

_olex2_date_sample_data_collection 09.09.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Tb
_database_code_depnum_ccdc_archive 'CCDC 1526336'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 O8 Pt2 S8 Tb, C24 H20 P'
_chemical_formula_sum            'C40 H44 O8 P Pt2 S8 Tb'
_chemical_formula_weight         1489.37
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Tb -0.07738 4.17970 25.89760 18.21850 14.31670 2.95354 2.24256 0.19614 12.66480
115.36200 3.5832400322
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6486(6)
_cell_length_b                   12.6486(6)
_cell_length_c                   15.1552(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2424.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    7.622
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8576.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0399
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52845
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.64
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2527
_reflns_number_total             3146
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.9852
_refine_diff_density_min         -1.2709
_refine_diff_density_rms         0.2712
_refine_ls_d_res_high            0.7402
_refine_ls_d_res_low             7.7026
_refine_ls_goodness_of_fit_ref   1.0491
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.0491
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+2.1566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0388
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.75 0.75 0.375657(14) 0.01248(6) Uani 1.000000 4 S T P
Pt2 Pt 0.75 0.75 -0.103848(15) 0.01317(6) Uani 1.000000 4 S T P
Tb1 Tb 0.75 0.75 0.134602(18) 0.01031(6) Uani 1.000000 4 S T P
S1 S 0.64562(5) 0.59899(6) 0.37354(5) 0.01636(15) Uani 1.000000 1 . . .
S2 S 0.78467(6) 0.57003(6) -0.10329(5) 0.01838(15) Uani 1.000000 1 . . .
C3 C 0.8341(2) 0.5472(2) 0.00049(19) 0.0158(6) Uani 1.000000 1 . . .
C1 C 0.6650(2) 0.5494(2) 0.26936(19) 0.0151(6) Uani 1.000000 1 . . .
C2 C 0.6064(2) 0.4506(2) 0.2455(2) 0.0228(7) Uani 1.000000 1 . . .
H2a H 0.5693(13) 0.4236(9) 0.2976(4) 0.0342(10) Uiso 1.000000 1 GR . .
H2b H 0.5550(11) 0.4663(4) 0.1989(9) 0.0342(10) Uiso 1.000000 1 GR . .
H2c H 0.6565(3) 0.3972(6) 0.2243(12) 0.0342(10) Uiso 1.000000 1 GR . .
C4 C 0.8651(3) 0.4344(2) 0.0206(2) 0.0275(7) Uani 1.000000 1 . . .
H4a H 0.8503(15) 0.3898(4) -0.0309(5) 0.0413(11) Uiso 1.000000 1 GR . .
H4b H 0.9407(4) 0.4314(3) 0.0343(13) 0.0413(11) Uiso 1.000000 1 GR . .
H4c H 0.8244(12) 0.4088(6) 0.0713(9) 0.0413(11) Uiso 1.000000 1 GR . .
P1 P 0.75 0.25 0.5 0.0160(3) Uani 1.000000 4 S T P
C5 C 0.8623(2) 0.2705(2) 0.43002(19) 0.0181(6) Uani 1.000000 1 . . .
C6 C 0.8508(2) 0.3328(2) 0.3546(2) 0.0234(7) Uani 1.000000 1 . . .
H6 H 0.7842(2) 0.3634(2) 0.3409(2) 0.0280(8) Uiso 1.000000 1 R . .
C7 C 0.9366(3) 0.3499(3) 0.2999(2) 0.0287(7) Uani 1.000000 1 . . .
H7 H 0.9289(3) 0.3915(3) 0.2481(2) 0.0344(9) Uiso 1.000000 1 R . .
C10 C 0.9599(2) 0.2267(2) 0.4512(2) 0.0202(6) Uani 1.000000 1 . . .
H10 H 0.9678(2) 0.1840(2) 0.5024(2) 0.0243(8) Uiso 1.000000 1 R . .
C9 C 1.0455(2) 0.2462(3) 0.3963(2) 0.0269(7) Uani 1.000000 1 . . .
H9 H 1.1130(2) 0.2181(3) 0.4107(2) 0.0322(9) Uiso 1.000000 1 R . .
C8 C 1.0332(3) 0.3064(3) 0.3209(2) 0.0307(8) Uani 1.000000 1 . . .
H8 H 1.0920(3) 0.3180(3) 0.2832(2) 0.0368(9) Uiso 1.000000 1 R . .
O2 O 0.84456(14) 0.61488(14) 0.05867(13) 0.0162(4) Uani 1.000000 1 . . .
O1 O 0.72302(14) 0.59037(14) 0.21277(13) 0.0157(4) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3222(7) 4_665 ?
Pt1 S1 2.3222(7) 2_655 ?
Pt1 S1 2.3222(7) . ?
Pt1 S1 2.3222(7) 3_565 ?
Pt2 S2 2.3183(7) 2_655 ?
Pt2 S2 2.3183(7) 3_565 ?
Pt2 S2 2.3183(7) . ?
Pt2 S2 2.3183(7) 4_665 ?
Tb1 O2 2.3824(18) 4_665 ?
Tb1 O2 2.3824(18) 3_565 ?
Tb1 O2 2.3824(18) . ?
Tb1 O2 2.3824(18) 2_655 ?
Tb1 O1 2.3656(18) 2_655 ?
Tb1 O1 2.3656(18) 4_665 ?
Tb1 O1 2.3656(18) 3_565 ?
Tb1 O1 2.3656(18) . ?
S1 C1 1.717(3) . ?
S2 C3 1.717(3) . ?
C3 C4 1.510(4) . ?
C3 O2 1.236(3) . ?
C1 C2 1.498(4) . ?
C1 O1 1.242(3) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
P1 C5 1.791(3) 6_666 ?
P1 C5 1.791(3) . ?
P1 C5 1.791(3) 4_655 ?
P1 C5 1.791(3) 7_656 ?
C5 C6 1.396(4) . ?
C5 C10 1.391(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.382(5) . ?
C8 H8 0.9500 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 178.42(4) . 4_665 ?
S1 Pt1 S1 89.989(3) 3_565 . ?
S1 Pt1 S1 89.989(3) 3_565 4_665 ?
S1 Pt1 S1 89.989(3) 2_655 4_665 ?
S1 Pt1 S1 89.989(3) 2_655 . ?
S1 Pt1 S1 178.42(4) 3_565 2_655 ?
S2 Pt2 S2 90.0 . 2_655 ?
S2 Pt2 S2 90.0 4_665 3_565 ?
S2 Pt2 S2 179.58(4) 4_665 . ?
S2 Pt2 S2 179.58(4) 3_565 2_655 ?
S2 Pt2 S2 90.0 4_665 2_655 ?
S2 Pt2 S2 90.0 3_565 . ?
O2 Tb1 O2 76.51(4) . 2_655 ?
O2 Tb1 O2 76.51(4) 4_665 3_565 ?
O2 Tb1 O2 76.51(4) 4_665 2_655 ?
O2 Tb1 O2 122.23(9) 3_565 2_655 ?
O2 Tb1 O2 76.51(4) 3_565 . ?
O2 Tb1 O2 122.23(9) 4_665 . ?
O1 Tb1 O2 73.14(6) 4_665 2_655 ?
O1 Tb1 O2 73.14(6) 2_655 . ?
O1 Tb1 O2 140.70(6) 3_565 . ?
O1 Tb1 O2 141.42(6) 4_665 . ?
O1 Tb1 O2 140.70(6) 2_655 4_665 ?
O1 Tb1 O2 72.66(6) 4_665 4_665 ?
O1 Tb1 O2 73.14(6) 3_565 4_665 ?
O1 Tb1 O2 140.70(6) . 2_655 ?
O1 Tb1 O2 141.42(6) 2_655 3_565 ?
O1 Tb1 O2 72.66(6) . . ?
O1 Tb1 O2 141.42(6) 3_565 2_655 ?
O1 Tb1 O2 73.14(6) . 3_565 ?
O1 Tb1 O2 72.66(6) 3_565 3_565 ?
O1 Tb1 O2 141.42(6) . 4_665 ?
O1 Tb1 O2 72.66(6) 2_655 2_655 ?
O1 Tb1 O2 140.70(6) 4_665 3_565 ?
O1 Tb1 O1 119.90(9) . 4_665 ?
O1 Tb1 O1 119.90(9) 3_565 2_655 ?
O1 Tb1 O1 75.48(4) 3_565 . ?
O1 Tb1 O1 75.48(4) 2_655 4_665 ?
O1 Tb1 O1 75.48(4) 2_655 . ?
O1 Tb1 O1 75.48(4) 3_565 4_665 ?
C1 S1 Pt1 103.41(10) . 4_665 ?
C3 S2 Pt2 103.75(10) . 3_565 ?
C4 C3 S2 116.0(2) . . ?
O2 C3 S2 125.1(2) . . ?
O2 C3 C4 118.9(3) . . ?
C2 C1 S1 117.2(2) . . ?
O1 C1 S1 124.6(2) . . ?
O1 C1 C2 118.3(3) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 P1 C5 107.40(18) 4_655 . ?
C5 P1 C5 107.40(18) 7_656 6_666 ?
C5 P1 C5 110.52(10) 7_656 . ?
C5 P1 C5 110.52(9) 6_666 . ?
C5 P1 C5 110.52(10) 6_666 4_655 ?
C5 P1 C5 110.52(9) 7_656 4_655 ?
C6 C5 P1 118.9(2) . . ?
C10 C5 P1 120.6(2) . . ?
C10 C5 C6 120.4(3) . . ?
H6 C6 C5 120.08(17) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6 120.1(2) . . ?
H7 C7 C6 120.2(2) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2(2) . . ?
H10 C10 C5 120.54(18) . . ?
C9 C10 C5 118.9(3) . . ?
C9 C10 H10 120.54(19) . . ?
H9 C9 C10 119.82(19) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.82(18) . . ?
C9 C8 C7 120.8(3) . . ?
H8 C8 C7 119.6(2) . . ?
H8 C8 C9 119.62(18) . . ?
C3 O2 Tb1 141.96(18) . 3_565 ?
C1 O1 Tb1 141.93(17) . 4_665 ?

_olex2_date_sample_data_collection 05.09.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Gd-LT
_database_code_depnum_ccdc_archive 'CCDC 1526337'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_2Gd-LT              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.02 Report
RESPONSE: No comment
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Gd O8 P Pt2 S8'
_chemical_formula_weight         1487.70
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6662(5)
_cell_length_b                   12.6662(5)
_cell_length_c                   15.1584(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2431.90(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    7.508
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8848.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0315
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48108
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2776
_reflns_number_total             3157
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.4634
_refine_diff_density_min         -0.8148
_refine_diff_density_rms         0.1694
_refine_ls_d_res_high            0.7402
_refine_ls_d_res_low             8.9564
_refine_ls_goodness_of_fit_ref   1.0535
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.0535
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+1.9032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0375
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C7(H7), C9(H9), C8(H8)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.75 0.75 0.375278(10) 0.01291(5) Uani 1.000000 4 S T P
Pt2 Pt 0.75 0.75 -0.103894(11) 0.01374(5) Uani 1.000000 4 S T P
S1 S 0.59941(5) 0.85451(5) 0.37348(3) 0.01672(11) Uani 1.000000 1 . . .
S2 S 0.57019(5) 0.71592(5) -0.10373(4) 0.01912(12) Uani 1.000000 1 . . .
P1 P 0.75 0.25 0.5 0.0165(2) Uani 1.000000 4 S T P
Gd1 Gd 0.75 0.75 0.134097(13) 0.01106(5) Uani 1.000000 4 S T P
C3 C 0.54639(18) 0.66608(18) -0.00051(15) 0.0167(5) Uani 1.000000 1 . . .
C5 C 0.72948(18) 0.36184(18) 0.56986(15) 0.0185(5) Uani 1.000000 1 . . .
C1 C 0.54912(18) 0.83475(17) 0.26942(14) 0.0153(4) Uani 1.000000 1 . . .
C6 C 0.6668(2) 0.3506(2) 0.64527(15) 0.0242(5) Uani 1.000000 1 . . .
H6 H 0.6357(2) 0.2843(2) 0.65892(15) 0.0290(6) Uiso 1.000000 1 R . .
C2 C 0.4500(2) 0.8942(2) 0.24622(15) 0.0233(5) Uani 1.000000 1 . . .
H2a H 0.4233(8) 0.9306(11) 0.2987(3) 0.0349(8) Uiso 1.000000 1 GR . .
H2b H 0.4656(3) 0.9460(9) 0.2001(8) 0.0349(8) Uiso 1.000000 1 GR . .
H2c H 0.3965(5) 0.8445(3) 0.2248(10) 0.0349(8) Uiso 1.000000 1 GR . .
C10 C 0.77302(19) 0.45946(19) 0.54872(16) 0.0219(5) Uani 1.000000 1 . . .
H10 H 0.81557(19) 0.46742(19) 0.49754(16) 0.0263(6) Uiso 1.000000 1 R . .
C7 C 0.6503(2) 0.4365(2) 0.69977(17) 0.0308(6) Uani 1.000000 1 . . .
H7 H 0.6092(2) 0.4288(2) 0.75180(17) 0.0370(7) Uiso 1.000000 1 R . .
C4 C 0.4340(2) 0.6350(2) 0.01952(18) 0.0291(6) Uani 1.000000 1 . . .
H4a H 0.4072(5) 0.6782(10) 0.0683(8) 0.0437(9) Uiso 1.000000 1 GR . .
H4b H 0.3902(3) 0.6464(14) -0.0329(4) 0.0437(9) Uiso 1.000000 1 GR . .
H4c H 0.4316(3) 0.5603(4) 0.0362(12) 0.0437(9) Uiso 1.000000 1 GR . .
C9 C 0.7534(2) 0.5451(2) 0.60351(18) 0.0281(6) Uani 1.000000 1 . . .
H9 H 0.7815(2) 0.6124(2) 0.58908(18) 0.0337(7) Uiso 1.000000 1 R . .
C8 C 0.6931(2) 0.5331(2) 0.67891(17) 0.0301(6) Uani 1.000000 1 . . .
H8 H 0.6813(2) 0.5919(2) 0.71651(17) 0.0361(7) Uiso 1.000000 1 R . .
O2 O 0.61393(12) 0.65463(12) 0.05787(10) 0.0166(3) Uani 1.000000 1 . . .
O1 O 0.58924(12) 0.77694(12) 0.21264(10) 0.0161(3) Uani 1.000000 1 . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3219(6) 3_565 ?
Pt1 S1 2.3219(6) 2_655 ?
Pt1 S1 2.3219(6) . ?
Pt1 S1 2.3219(6) 4_665 ?
Pt2 S2 2.3180(6) 4_665 ?
Pt2 S2 2.3180(6) 2_655 ?
Pt2 S2 2.3180(6) 3_565 ?
Pt2 S2 2.3180(6) . ?
S1 C1 1.719(2) . ?
S2 C3 1.714(2) . ?
P1 C5 1.788(2) 4_655 ?
P1 C5 1.788(2) 7_656 ?
P1 C5 1.788(2) . ?
P1 C5 1.788(2) 6_666 ?
Gd1 O2 2.4010(15) 4_665 ?
Gd1 O2 2.4010(15) 2_655 ?
Gd1 O2 2.4010(15) . ?
Gd1 O2 2.4010(15) 3_565 ?
Gd1 O1 2.3833(15) 3_565 ?
Gd1 O1 2.3833(15) 4_665 ?
Gd1 O1 2.3833(15) . ?
Gd1 O1 2.3833(15) 2_655 ?
C3 C4 1.508(3) . ?
C3 O2 1.239(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.391(3) . ?
C1 C2 1.506(3) . ?
C1 O1 1.239(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(4) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.383(4) . ?
C8 H8 0.9500 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 89.992(2) . 3_565 ?
S1 Pt1 S1 178.65(3) 4_665 . ?
S1 Pt1 S1 89.992(2) 4_665 3_565 ?
S1 Pt1 S1 178.65(3) 2_655 3_565 ?
S1 Pt1 S1 89.992(2) 2_655 . ?
S1 Pt1 S1 89.992(2) 4_665 2_655 ?
S2 Pt2 S2 179.88(3) . 4_665 ?
S2 Pt2 S2 89.9999(7) 3_565 . ?
S2 Pt2 S2 89.9999(7) 3_565 4_665 ?
S2 Pt2 S2 89.9999(7) 2_655 4_665 ?
S2 Pt2 S2 179.88(3) 3_565 2_655 ?
S2 Pt2 S2 89.9999(7) 2_655 . ?
C1 S1 Pt1 103.42(8) . 2_655 ?
C3 S2 Pt2 104.02(8) . 4_665 ?
C5 P1 C5 110.54(8) 7_656 . ?
C5 P1 C5 110.54(8) 6_666 4_655 ?
C5 P1 C5 107.35(14) 4_655 . ?
C5 P1 C5 107.35(14) 7_656 6_666 ?
C5 P1 C5 110.54(7) 6_666 . ?
C5 P1 C5 110.54(7) 7_656 4_655 ?
O2 Gd1 O2 76.61(3) 2_655 4_665 ?
O2 Gd1 O2 122.47(7) 3_565 2_655 ?
O2 Gd1 O2 76.61(3) 3_565 . ?
O2 Gd1 O2 76.61(3) 2_655 . ?
O2 Gd1 O2 76.61(3) 3_565 4_665 ?
O2 Gd1 O2 122.47(7) . 4_665 ?
O1 Gd1 O2 73.01(5) 3_565 4_665 ?
O1 Gd1 O2 140.63(5) 2_655 4_665 ?
O1 Gd1 O2 72.49(5) 4_665 4_665 ?
O1 Gd1 O2 140.63(5) 3_565 . ?
O1 Gd1 O2 72.49(5) 2_655 2_655 ?
O1 Gd1 O2 141.41(5) 3_565 2_655 ?
O1 Gd1 O2 140.63(5) 4_665 3_565 ?
O1 Gd1 O2 72.49(5) 3_565 3_565 ?
O1 Gd1 O2 73.01(5) 2_655 . ?
O1 Gd1 O2 141.41(5) . 4_665 ?
O1 Gd1 O2 141.41(5) 2_655 3_565 ?
O1 Gd1 O2 72.49(5) . . ?
O1 Gd1 O2 73.01(5) 4_665 2_655 ?
O1 Gd1 O2 140.63(5) . 2_655 ?
O1 Gd1 O2 73.01(5) . 3_565 ?
O1 Gd1 O2 141.41(5) 4_665 . ?
O1 Gd1 O1 120.06(7) 2_655 3_565 ?
O1 Gd1 O1 75.55(3) 4_665 2_655 ?
O1 Gd1 O1 120.06(7) 4_665 . ?
O1 Gd1 O1 75.55(3) 2_655 . ?
O1 Gd1 O1 75.55(3) . 3_565 ?
O1 Gd1 O1 75.55(3) 4_665 3_565 ?
C4 C3 S2 116.48(17) . . ?
O2 C3 S2 125.00(18) . . ?
O2 C3 C4 118.5(2) . . ?
C6 C5 P1 119.07(18) . 7_656 ?
C10 C5 P1 120.68(18) . 7_656 ?
C10 C5 C6 120.2(2) . . ?
C2 C1 S1 116.78(16) . . ?
O1 C1 S1 124.84(17) . . ?
O1 C1 C2 118.4(2) . . ?
H6 C6 C5 120.19(14) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.19(16) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H10 C10 C5 120.48(14) . . ?
C9 C10 C5 119.0(2) . . ?
C9 C10 H10 120.48(16) . . ?
H7 C7 C6 119.90(16) . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.90(15) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H9 C9 C10 119.75(16) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.75(15) . . ?
C9 C8 C7 120.4(2) . . ?
H8 C8 C7 119.82(15) . . ?
H8 C8 C9 119.82(15) . . ?
C3 O2 Gd1 141.28(15) . 4_665 ?
C1 O1 Gd1 141.45(14) . 2_655 ?

_olex2_date_sample_data_collection 01.09.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Er
_database_code_depnum_ccdc_archive 'CCDC 1526338'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2015-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C16 H24 Er O8 Pt2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Er O8 P Pt2 S8'
_chemical_formula_weight         1497.70
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Er -0.12730 5.10226 27.65630 16.42850 14.97790 2.98233 2.07356 0.22354 11.36040
105.70300 5.92046022415
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.6367(4)
_cell_length_b                   12.6367(4)
_cell_length_c                   15.1479(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2418.91(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.65
_exptl_absorpt_coefficient_mu    7.912
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0928 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.7813.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0562
_exptl_crystal_description       plate
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45171
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2618
_reflns_number_total             3142
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.9027
_refine_diff_density_min         -1.7738
_refine_diff_density_rms         0.2432
_refine_ls_d_res_high            0.7403
_refine_ls_d_res_low             8.9355
_refine_ls_goodness_of_fit_ref   1.0381
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0207
_refine_ls_restrained_S_all      1.0381
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0147P)²+3.0412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0407
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C8(H8), C9(H9), C7(H7)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.25 0.25 0.377004(13) 0.01227(5) Uani 1.000000 4 S T P
Er1 Er 0.25 0.25 0.135801(15) 0.01013(6) Uani 1.000000 4 S T P
Pt2 Pt 0.25 0.25 -0.103924(14) 0.01309(6) Uani 1.000000 4 S T P
S1 S 0.40141(5) 0.35399(5) 0.37422(4) 0.01595(14) Uani 1.000000 1 . . .
S2 S 0.42984(6) 0.21383(6) -0.10256(5) 0.01814(15) Uani 1.000000 1 . . .
P1 P 0.25 0.75 0.5 0.0156(3) Uani 1.000000 4 S T P
O2 O 0.38277(14) 0.15725(14) 0.05996(12) 0.0155(4) Uani 1.000000 1 . . .
O1 O 0.40716(14) 0.27675(14) 0.21303(12) 0.0153(4) Uani 1.000000 1 . . .
C5 C 0.2300(2) 0.6376(2) 0.57000(18) 0.0170(6) Uani 1.000000 1 . . .
C3 C 0.4516(2) 0.1664(2) 0.00208(18) 0.0162(6) Uani 1.000000 1 . . .
C1 C 0.4490(2) 0.3344(2) 0.26913(18) 0.0147(6) Uani 1.000000 1 . . .
C10 C 0.1674(2) 0.6485(2) 0.64513(19) 0.0236(6) Uani 1.000000 1 . . .
H10 H 0.1361(2) 0.7149(2) 0.65851(19) 0.0283(8) Uiso 1.000000 1 R . .
C6 C 0.2744(2) 0.5402(2) 0.5493(2) 0.0192(6) Uani 1.000000 1 . . .
H6 H 0.3172(2) 0.5323(2) 0.4982(2) 0.0231(7) Uiso 1.000000 1 R . .
C2 C 0.5492(2) 0.3922(2) 0.24488(19) 0.0225(7) Uani 1.000000 1 . . .
H2a H 0.5339(4) 0.4443(11) 0.1987(10) 0.0338(10) Uiso 1.000000 1 GR . .
H2b H 0.5772(9) 0.4285(13) 0.2971(4) 0.0338(10) Uiso 1.000000 1 GR . .
H2c H 0.6017(6) 0.3415(3) 0.2231(13) 0.0338(10) Uiso 1.000000 1 GR . .
C4 C 0.5635(2) 0.1344(3) 0.0238(2) 0.0272(7) Uani 1.000000 1 . . .
H4a H 0.6081(4) 0.1428(16) -0.0287(4) 0.0408(11) Uiso 1.000000 1 GR . .
H4b H 0.5907(6) 0.1793(11) 0.0714(10) 0.0408(11) Uiso 1.000000 1 GR . .
H4c H 0.5646(3) 0.0603(6) 0.0427(14) 0.0408(11) Uiso 1.000000 1 GR . .
C8 C 0.1956(3) 0.4665(3) 0.6796(2) 0.0289(7) Uani 1.000000 1 . . .
H8 H 0.1851(3) 0.4078(3) 0.7177(2) 0.0347(9) Uiso 1.000000 1 R . .
C9 C 0.1508(3) 0.5631(3) 0.7003(2) 0.0287(7) Uani 1.000000 1 . . .
H9 H 0.1089(3) 0.5707(3) 0.7520(2) 0.0345(9) Uiso 1.000000 1 R . .
C7 C 0.2554(3) 0.4545(2) 0.6044(2) 0.0262(7) Uani 1.000000 1 . . .
H7 H 0.2838(3) 0.3870(2) 0.5900(2) 0.0314(8) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3215(7) 4 ?
Pt1 S1 2.3215(7) 2 ?
Pt1 S1 2.3215(7) . ?
Pt1 S1 2.3215(7) 3 ?
Er1 O2 2.3470(18) 3 ?
Er1 O2 2.3470(18) 4 ?
Er1 O2 2.3470(18) . ?
Er1 O2 2.3470(18) 2 ?
Er1 O1 2.3296(18) 4 ?
Er1 O1 2.3296(18) 3 ?
Er1 O1 2.3296(18) . ?
Er1 O1 2.3296(18) 2 ?
Pt2 S2 2.3182(7) . ?
Pt2 S2 2.3182(7) 4 ?
Pt2 S2 2.3182(7) 3 ?
Pt2 S2 2.3182(7) 2 ?
S1 C1 1.720(3) . ?
S2 C3 1.717(3) . ?
P1 C5 1.790(3) 4_565 ?
P1 C5 1.790(3) . ?
P1 C5 1.790(3) 6_566 ?
P1 C5 1.790(3) 7_666 ?
O2 C3 1.240(3) . ?
O1 C1 1.238(3) . ?
C5 C10 1.392(4) . ?
C5 C6 1.389(4) . ?
C3 C4 1.508(4) . ?
C1 C2 1.507(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.382(5) . ?
C8 C7 1.375(5) . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?

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
_geom_angle_publ_flag
S1 Pt1 S1 177.92(3) . 4 ?
S1 Pt1 S1 89.981(3) 3 . ?
S1 Pt1 S1 89.981(3) 3 4 ?
S1 Pt1 S1 89.981(3) 2 4 ?
S1 Pt1 S1 89.981(3) 2 . ?
S1 Pt1 S1 177.92(3) 3 2 ?
O2 Er1 O2 76.14(4) . 3 ?
O2 Er1 O2 121.38(9) 4 . ?
O2 Er1 O2 76.14(4) 4 3 ?
O2 Er1 O2 121.38(9) 2 3 ?
O2 Er1 O2 76.14(4) 2 . ?
O2 Er1 O2 76.14(4) 4 2 ?
O1 Er1 O2 73.52(6) 3 . ?
O1 Er1 O2 141.51(6) 2 3 ?
O1 Er1 O2 73.52(6) . 2 ?
O1 Er1 O2 140.83(6) 3 4 ?
O1 Er1 O2 73.52(6) 2 4 ?
O1 Er1 O2 140.83(6) 4 2 ?
O1 Er1 O2 141.51(6) . 4 ?
O1 Er1 O2 73.07(6) 4 4 ?
O1 Er1 O2 140.83(6) 2 . ?
O1 Er1 O2 140.83(6) . 3 ?
O1 Er1 O2 73.07(6) 3 3 ?
O1 Er1 O2 73.07(6) . . ?
O1 Er1 O2 141.51(6) 3 2 ?
O1 Er1 O2 73.52(6) 4 3 ?
O1 Er1 O2 141.51(6) 4 . ?
O1 Er1 O2 73.07(6) 2 2 ?
O1 Er1 O1 119.71(9) . 4 ?
O1 Er1 O1 75.39(4) 3 . ?
O1 Er1 O1 75.39(4) 3 4 ?
O1 Er1 O1 75.39(4) 2 4 ?
O1 Er1 O1 75.39(4) 2 . ?
O1 Er1 O1 119.71(9) 3 2 ?
S2 Pt2 S2 89.9955(8) . 3 ?
S2 Pt2 S2 89.9955(8) 4 2 ?
S2 Pt2 S2 178.98(4) 4 . ?
S2 Pt2 S2 178.98(4) 2 3 ?
S2 Pt2 S2 89.9955(8) 2 . ?
S2 Pt2 S2 89.9955(7) 4 3 ?
C1 S1 Pt1 102.93(9) . 4 ?
C3 S2 Pt2 103.53(10) . 2 ?
C5 P1 C5 107.35(18) 7_666 6_566 ?
C5 P1 C5 110.54(9) 7_666 4_565 ?
C5 P1 C5 110.54(9) 7_666 . ?
C5 P1 C5 110.54(9) 4_565 6_566 ?
C5 P1 C5 107.35(18) 4_565 . ?
C5 P1 C5 110.54(9) . 6_566 ?
C3 O2 Er1 143.21(18) . 2 ?
C1 O1 Er1 142.60(18) . 4 ?
C10 C5 P1 119.1(2) . 7_666 ?
C6 C5 P1 120.8(2) . 7_666 ?
C6 C5 C10 120.1(3) . . ?
O2 C3 S2 125.0(2) . . ?
C4 C3 S2 116.4(2) . . ?
C4 C3 O2 118.6(3) . . ?
O1 C1 S1 124.8(2) . . ?
C2 C1 S1 116.7(2) . . ?
C2 C1 O1 118.5(3) . . ?
H10 C10 C5 119.85(17) . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.85(19) . . ?
H6 C6 C5 120.47(17) . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.47(19) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C9 C8 H8 119.62(19) . . ?
C7 C8 H8 119.62(18) . . ?
C7 C8 C9 120.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
H9 C9 C10 120.33(19) . . ?
H9 C9 C8 120.33(19) . . ?
C8 C7 C6 120.4(3) . . ?
H7 C7 C6 119.79(19) . . ?
H7 C7 C8 119.79(18) . . ?

_olex2_date_sample_data_collection 01.09.14
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Gd-Pd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526339'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_2Gd-Pd-RT           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Gd-Pd-RT_2         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S2 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Gd-Pd-RT_3         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Gd-Pd-RT_4         
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Gd-Pd-RT           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Gd1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Gd-Pd-RT_2         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Gd-Pd-RT_3         
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT342_2Gd-Pd-RT           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00962 Ang.
RESPONSE: Slight unmodellable disorder
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C16 H24 Gd O8 Pd2 S8, C24 H20 P'
_chemical_formula_sum            'C40 H44 Gd O8 P Pd2 S8'
_chemical_formula_weight         1310.38
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.8122(7)
_cell_length_b                   12.8122(7)
_cell_length_c                   15.3823(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2525.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7295
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.25
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0592 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8930.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7234
_exptl_crystal_description       plate
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22499
_diffrn_reflns_theta_full        27.8722
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2356
_reflns_number_total             3023
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.8706
_refine_diff_density_min         -1.1886
_refine_diff_density_rms         0.1631
_refine_ls_d_res_high            0.7601
_refine_ls_d_res_low             9.0596
_refine_ls_goodness_of_fit_ref   1.0199
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.0199
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+10.4827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1008
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C8(H8), C7(H7), C9(H9)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C4(H4a,H4b,H4c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Gd1 Gd 0.25 0.25 0.13434(2) 0.02763(12) Uani 1.000000 4 S T P .
Pd2 Pd 0.25 0.25 0.37468(4) 0.03829(19) Uani 1.000000 4 S T P .
Pd1 Pd 0.25 0.25 -0.10208(5) 0.0421(2) Uani 1.000000 4 S T P .
S2 S 0.40270(13) 0.34890(14) 0.37386(9) 0.0582(4) Uani 1.000000 1 . . . 1
S1 S 0.28925(18) 0.42686(14) -0.10228(10) 0.0742(5) Uani 1.000000 1 . . . 1
O1 O 0.3391(3) 0.3843(3) 0.0570(2) 0.0605(11) Uani 1.000000 1 . . . 1
O2 O 0.4051(3) 0.2791(3) 0.2152(2) 0.0562(10) Uani 1.000000 1 . . . 1
C1 C 0.3287(4) 0.4516(4) -0.0005(4) 0.0451(12) Uani 1.000000 1 . . . .
C3 C 0.4454(4) 0.3377(4) 0.2704(3) 0.0431(12) Uani 1.000000 1 . . . .
C2 C 0.3620(6) 0.5619(5) 0.0207(5) 0.0712(19) Uani 1.000000 1 . . . .
H2a H 0.4362(8) 0.5638(8) 0.029(3) 0.107(3) Uiso 1.000000 1 GR . . .
H2b H 0.344(3) 0.6073(8) -0.0265(15) 0.107(3) Uiso 1.000000 1 GR . . .
H2c H 0.327(3) 0.5847(14) 0.0727(18) 0.107(3) Uiso 1.000000 1 GR . . .
C4 C 0.5443(5) 0.3921(6) 0.2460(4) 0.0648(18) Uani 1.000000 1 . . . .
H4a H 0.5292(7) 0.446(3) 0.205(2) 0.097(3) Uiso 1.000000 1 GR . . .
H4b H 0.576(2) 0.422(3) 0.2969(6) 0.097(3) Uiso 1.000000 1 GR . . .
H4c H 0.5917(15) 0.3429(10) 0.220(3) 0.097(3) Uiso 1.000000 1 GR . . .
P1 P 0.25 0.75 0.5 0.0422(6) Uani 1.000000 4 S T P .
C5 C 0.3621(4) 0.7384(4) 0.4320(3) 0.0468(12) Uani 1.000000 1 . . . .
C6 C 0.4545(5) 0.7885(5) 0.4526(4) 0.0603(16) Uani 1.000000 1 . . . .
H6 H 0.4585(5) 0.8301(5) 0.5020(4) 0.0724(19) Uiso 1.000000 1 R . . .
C10 C 0.3568(6) 0.6767(6) 0.3580(4) 0.0661(17) Uani 1.000000 1 . . . .
H10 H 0.2955(6) 0.6414(6) 0.3443(4) 0.079(2) Uiso 1.000000 1 R . . .
C8 C 0.5329(7) 0.7174(8) 0.3261(5) 0.092(3) Uani 1.000000 1 . . . .
H8 H 0.5907(7) 0.7109(8) 0.2900(5) 0.110(3) Uiso 1.000000 1 R . . .
C7 C 0.5405(5) 0.7769(7) 0.3998(5) 0.082(2) Uani 1.000000 1 . . . .
H7 H 0.6032(5) 0.8091(7) 0.4141(5) 0.098(3) Uiso 1.000000 1 R . . .
C9 C 0.4435(7) 0.6679(7) 0.3045(5) 0.084(2) Uani 1.000000 1 . . . .
H9 H 0.4401(7) 0.6280(7) 0.2541(5) 0.101(3) Uiso 1.000000 1 R . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.383(4) 4 ?
Gd1 O1 2.383(4) 3 ?
Gd1 O1 2.383(4) 2 ?
Gd1 O1 2.383(4) . ?
Gd1 O2 2.374(4) 4 ?
Gd1 O2 2.374(4) 3 ?
Gd1 O2 2.374(4) . ?
Gd1 O2 2.374(4) 2 ?
Pd2 S2 2.3310(16) 4 ?
Pd2 S2 2.3310(16) 3 ?
Pd2 S2 2.3310(16) . ?
Pd2 S2 2.3310(16) 2 ?
Pd1 S1 2.3210(17) 4 ?
Pd1 S1 2.3210(17) 2 ?
Pd1 S1 2.3210(17) 3 ?
Pd1 S1 2.3210(17) . ?
S2 C3 1.689(5) . ?
S1 C1 1.675(6) . ?
O1 C1 1.242(6) . ?
O2 C3 1.245(6) . ?
C1 C2 1.513(8) . ?
C3 C4 1.494(8) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
P1 C5 1.783(5) 4_565 ?
P1 C5 1.783(5) 6_566 ?
P1 C5 1.783(5) 7_666 ?
P1 C5 1.783(5) . ?
C5 C6 1.384(8) . ?
C5 C10 1.387(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(12) . ?
C8 C9 1.351(12) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?

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
_geom_angle_publ_flag
O1 Gd1 O1 120.07(19) . 4 ?
O1 Gd1 O1 75.55(9) 3 . ?
O1 Gd1 O1 75.55(9) 3 4 ?
O1 Gd1 O1 75.55(9) 2 4 ?
O1 Gd1 O1 75.55(9) 2 . ?
O1 Gd1 O1 120.07(19) 3 2 ?
O2 Gd1 O1 142.26(16) . 2 ?
O2 Gd1 O1 75.38(14) 3 3 ?
O2 Gd1 O1 142.26(16) 3 . ?
O2 Gd1 O1 74.51(14) 2 . ?
O2 Gd1 O1 75.38(14) . . ?
O2 Gd1 O1 140.91(16) 2 3 ?
O2 Gd1 O1 142.26(16) 2 4 ?
O2 Gd1 O1 75.38(14) 4 4 ?
O2 Gd1 O1 75.38(14) 2 2 ?
O2 Gd1 O1 140.91(16) 4 . ?
O2 Gd1 O1 74.51(14) 3 4 ?
O2 Gd1 O1 74.51(14) 4 2 ?
O2 Gd1 O1 140.91(16) 3 2 ?
O2 Gd1 O1 142.26(16) 4 3 ?
O2 Gd1 O1 140.91(16) . 4 ?
O2 Gd1 O1 74.51(14) . 3 ?
O2 Gd1 O2 74.05(9) 2 . ?
O2 Gd1 O2 116.76(19) . 4 ?
O2 Gd1 O2 74.05(9) 3 . ?
O2 Gd1 O2 116.76(19) 3 2 ?
O2 Gd1 O2 74.05(9) 3 4 ?
O2 Gd1 O2 74.05(9) 2 4 ?
S2 Pd2 S2 179.38(8) . 4 ?
S2 Pd2 S2 89.998(17) 3 . ?
S2 Pd2 S2 89.998(17) 3 4 ?
S2 Pd2 S2 89.998(17) 2 4 ?
S2 Pd2 S2 89.998(17) 2 . ?
S2 Pd2 S2 179.38(8) 3 2 ?
S1 Pd1 S1 179.84(9) . 4 ?
S1 Pd1 S1 90.000(13) 3 . ?
S1 Pd1 S1 90.000(13) 3 4 ?
S1 Pd1 S1 90.000(13) 2 4 ?
S1 Pd1 S1 179.84(9) 3 2 ?
S1 Pd1 S1 90.000(13) 2 . ?
C3 S2 Pd2 103.35(18) . 4 ?
C1 S1 Pd1 104.40(19) . 4 ?
C1 O1 Gd1 143.6(4) . 4 ?
C3 O2 Gd1 143.1(4) . 4 ?
O1 C1 S1 124.5(4) . . ?
O2 C3 S2 124.0(4) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C5 P1 C5 108.1(3) . 4_565 ?
C5 P1 C5 108.1(3) 7_666 6_566 ?
C5 P1 C5 110.15(17) 7_666 . ?
C5 P1 C5 110.15(17) 6_566 4_565 ?
C5 P1 C5 110.15(17) 6_566 . ?
C5 P1 C5 110.15(17) 7_666 4_565 ?
C6 C5 P1 121.0(5) . 4_565 ?
C10 C5 P1 119.3(5) . 4_565 ?
C10 C5 C6 119.6(6) . . ?
H6 C6 C5 120.0(4) . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 H6 120.0(5) . . ?
H10 C10 C5 120.2(4) . . ?
C9 C10 C5 119.6(7) . . ?
C9 C10 H10 120.2(5) . . ?
C7 C8 H8 119.1(5) . . ?
C9 C8 H8 119.1(5) . . ?
C9 C8 C7 121.7(7) . . ?
C8 C7 C6 119.4(7) . . ?
H7 C7 C6 120.3(5) . . ?
H7 C7 C8 120.3(5) . . ?
C8 C9 C10 119.7(8) . . ?
H9 C9 C10 120.2(5) . . ?
H9 C9 C8 120.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2Y-Pd-RT
_database_code_depnum_ccdc_archive 'CCDC 1526340'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_2Y-Pd-RT            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Y-Pd-RT_2          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         S2 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Y-Pd-RT_3          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT241_2Y-Pd-RT_4          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Y-Pd-RT            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         Y1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Y-Pd-RT_2          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT242_2Y-Pd-RT_3          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C3 Check
RESPONSE: Slight unmodellable disorder
;
_vrf_PLAT250_2Y-Pd-RT            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
RESPONSE: No comment
;
_vrf_PLAT342_2Y-Pd-RT            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00938 Ang.
RESPONSE: Slight unmodellable disorder
;
# Added during the CSD deposition process: Monday 09 January 2017 03:14 PM
# end Validation Reply Form

_audit_creation_date             2017-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         'C16 H24 O8 Pd2 S8 Y, C24 H20 P'
_chemical_formula_sum            'C40 H44 O8 P Pd2 S8 Y'
_chemical_formula_weight         1241.91
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Y -2.99864 3.60419 17.77600 10.29460 5.72629 3.26588 1.40290 12.80060 0.12560
104.35400 1.91212999821
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/2,x,z
3 y,-x+1/2,z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 y-1/2,-x,-z
7 -y,x-1/2,-z
8 x-1/2,y-1/2,-z

_symmetry_Int_Tables_number      85
_cell_length_a                   12.8004(5)
_cell_length_b                   12.8004(5)
_cell_length_c                   15.3730(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2518.87(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    295
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.9104.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6375
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30667
_diffrn_reflns_theta_full        28.2824
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.25
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2427
_reflns_number_total             3142
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.2051
_refine_diff_density_min         -1.2487
_refine_diff_density_rms         0.1401
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.0512
_refine_ls_goodness_of_fit_ref   1.0281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.0281
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²+9.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1424
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd2 Pd 0.25 0.25 0.37559(4) 0.0386(2) Uani 1.000000 4 S T P
Y1 Y 0.25 0.25 0.13527(5) 0.02689(19) Uani 1.000000 4 S T P
Pd1 Pd 0.25 0.25 -0.10221(4) 0.0428(2) Uani 1.000000 4 S T P
S2 S 0.40371(13) 0.34786(14) 0.37411(9) 0.0596(4) Uani 1.000000 1 . . .
S1 S 0.29085(18) 0.42679(14) -0.10160(10) 0.0764(6) Uani 1.000000 1 . . .
O1 O 0.3359(4) 0.3821(3) 0.0588(3) 0.0620(11) Uani 1.000000 1 . . .
O2 O 0.4022(3) 0.2801(3) 0.2147(3) 0.0582(10) Uani 1.000000 1 . . .
C1 C 0.3275(4) 0.4503(4) 0.0008(3) 0.0461(11) Uani 1.000000 1 . . .
P1 P 0.25 0.75 0.5 0.0413(5) Uani 1.000000 4 S T P
C3 C 0.4441(4) 0.3372(4) 0.2702(3) 0.0442(11) Uani 1.000000 1 . . .
C4 C 0.5430(5) 0.3914(6) 0.2445(4) 0.0676(18) Uani 1.000000 1 . . .
H4a H 0.5281(8) 0.443(3) 0.200(2) 0.101(3) Uiso 1.000000 1 GR . .
H4b H 0.573(2) 0.425(3) 0.2944(9) 0.101(3) Uiso 1.000000 1 GR . .
H4c H 0.5918(16) 0.3412(8) 0.222(3) 0.101(3) Uiso 1.000000 1 GR . .
C2 C 0.3612(6) 0.5599(5) 0.0233(5) 0.0713(19) Uani 1.000000 1 . . .
H2a H 0.350(4) 0.6048(10) -0.0258(13) 0.107(3) Uiso 1.000000 1 GR . .
H2b H 0.321(3) 0.5848(16) 0.072(2) 0.107(3) Uiso 1.000000 1 GR . .
H2c H 0.4340(12) 0.5599(8) 0.038(3) 0.107(3) Uiso 1.000000 1 GR . .
C5 C 0.3624(4) 0.7398(4) 0.4316(3) 0.0483(12) Uani 1.000000 1 . . .
C10 C 0.3584(6) 0.6777(6) 0.3572(4) 0.0662(17) Uani 1.000000 1 . . .
H10 H 0.2978(6) 0.6413(6) 0.3434(4) 0.079(2) Uiso 1.000000 1 R . .
C6 C 0.4542(4) 0.7908(5) 0.4529(4) 0.0588(15) Uani 1.000000 1 . . .
H6 H 0.4577(4) 0.8316(5) 0.5029(4) 0.0706(18) Uiso 1.000000 1 R . .
C7 C 0.5398(6) 0.7811(7) 0.4000(5) 0.082(2) Uani 1.000000 1 . . .
H7 H 0.6016(6) 0.8151(7) 0.4144(5) 0.098(3) Uiso 1.000000 1 R . .
C8 C 0.5347(6) 0.7219(8) 0.3264(5) 0.090(3) Uani 1.000000 1 . . .
H8 H 0.5932(6) 0.7164(8) 0.2909(5) 0.108(3) Uiso 1.000000 1 R . .
C9 C 0.4454(7) 0.6706(7) 0.3042(5) 0.088(3) Uani 1.000000 1 . . .
H9 H 0.4429(7) 0.6309(7) 0.2535(5) 0.105(3) Uiso 1.000000 1 R . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd2 S2 2.3326(16) 4 ?
Pd2 S2 2.3326(16) 2 ?
Pd2 S2 2.3326(16) . ?
Pd2 S2 2.3326(16) 3 ?
Y1 O1 2.334(4) 4 ?
Y1 O1 2.334(4) 2 ?
Y1 O1 2.334(4) . ?
Y1 O1 2.334(4) 3 ?
Y1 O2 2.331(4) 4 ?
Y1 O2 2.331(4) 3 ?
Y1 O2 2.331(4) . ?
Y1 O2 2.331(4) 2 ?
Pd1 S1 2.3226(18) . ?
Pd1 S1 2.3226(18) 2 ?
Pd1 S1 2.3226(18) 4 ?
Pd1 S1 2.3226(18) 3 ?
S2 C3 1.685(5) . ?
S1 C1 1.669(6) . ?
O1 C1 1.252(6) . ?
O2 C3 1.244(6) . ?
C1 C2 1.509(8) . ?
P1 C5 1.787(5) 6_566 ?
P1 C5 1.787(5) 7_666 ?
P1 C5 1.787(5) . ?
P1 C5 1.787(5) 4_565 ?
C3 C4 1.498(7) . ?
C4 H4a 0.9600 . ?
C4 H4b 0.9600 . ?
C4 H4c 0.9600 . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
C5 C10 1.393(8) . ?
C5 C6 1.383(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.384(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.364(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.362(13) . ?
C9 H9 0.9300 . ?

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
_geom_angle_publ_flag
S2 Pd2 S2 178.88(7) . 4 ?
S2 Pd2 S2 89.995(18) 3 . ?
S2 Pd2 S2 89.995(18) 3 4 ?
S2 Pd2 S2 89.995(18) 2 4 ?
S2 Pd2 S2 89.995(18) 2 . ?
S2 Pd2 S2 178.88(7) 3 2 ?
O1 Y1 O1 119.5(2) . 4 ?
O1 Y1 O1 75.32(9) 3 . ?
O1 Y1 O1 75.32(10) 3 4 ?
O1 Y1 O1 75.32(9) 2 4 ?
O1 Y1 O1 75.32(10) 2 . ?
O1 Y1 O1 119.5(2) 3 2 ?
O2 Y1 O1 142.30(16) 3 . ?
O2 Y1 O1 74.70(15) 2 . ?
O2 Y1 O1 74.70(15) . 3 ?
O2 Y1 O1 75.55(15) 3 3 ?
O2 Y1 O1 140.98(16) 2 3 ?
O2 Y1 O1 74.70(15) 4 2 ?
O2 Y1 O1 142.30(16) 2 4 ?
O2 Y1 O1 142.30(16) 4 3 ?
O2 Y1 O1 75.55(15) 2 2 ?
O2 Y1 O1 75.55(15) . . ?
O2 Y1 O1 74.70(15) 3 4 ?
O2 Y1 O1 142.30(16) . 2 ?
O2 Y1 O1 140.98(16) 3 2 ?
O2 Y1 O1 75.55(15) 4 4 ?
O2 Y1 O1 140.98(16) 4 . ?
O2 Y1 O1 140.98(16) . 4 ?
O2 Y1 O2 74.07(10) 2 . ?
O2 Y1 O2 74.07(9) 2 4 ?
O2 Y1 O2 74.07(9) 3 . ?
O2 Y1 O2 116.8(2) 3 2 ?
O2 Y1 O2 74.07(10) 3 4 ?
O2 Y1 O2 116.8(2) . 4 ?
S1 Pd1 S1 179.54(8) . 4 ?
S1 Pd1 S1 179.54(8) 3 2 ?
S1 Pd1 S1 89.999(15) 3 . ?
S1 Pd1 S1 89.999(15) 2 4 ?
S1 Pd1 S1 89.999(15) 2 . ?
S1 Pd1 S1 89.999(15) 3 4 ?
C3 S2 Pd2 102.96(17) . 4 ?
C1 S1 Pd1 104.03(19) . 4 ?
C1 O1 Y1 145.4(4) . 4 ?
C3 O2 Y1 144.7(4) . 4 ?
O1 C1 S1 124.8(4) . . ?
C2 C1 S1 117.7(4) . . ?
C2 C1 O1 117.4(5) . . ?
C5 P1 C5 110.28(18) 7_666 . ?
C5 P1 C5 110.28(18) 6_566 . ?
C5 P1 C5 110.28(18) 7_666 4_565 ?
C5 P1 C5 110.28(18) 6_566 4_565 ?
C5 P1 C5 107.9(3) 7_666 6_566 ?
C5 P1 C5 107.9(3) . 4_565 ?
O2 C3 S2 124.4(4) . . ?
C4 C3 S2 118.2(4) . . ?
C4 C3 O2 117.1(5) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
C10 C5 P1 119.6(5) . 4_565 ?
C6 C5 P1 120.7(4) . 4_565 ?
C6 C5 C10 119.7(6) . . ?
H10 C10 C5 120.3(4) . . ?
C9 C10 C5 119.5(7) . . ?
C9 C10 H10 120.3(5) . . ?
H6 C6 C5 120.1(3) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.1(5) . . ?
H7 C7 C6 119.8(5) . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8(5) . . ?
H8 C8 C7 119.4(5) . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4(5) . . ?
C8 C9 C10 119.7(8) . . ?
H9 C9 C10 120.2(5) . . ?
H9 C9 C8 120.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
