#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009347.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009347
loop_
_publ_author_name
'Lewis, Gareth R.'
'Dance, Ian'
_publ_section_title
;
 Crystal supramolecular motifs for [Ph4P]+ salts of [M(mnt)2]2−,
 [M(mnt)2]−, [{M(mnt)2}2]2−, [M(mnt)3]3− and
 [M(mnt)3]2−
 (mnt2− = maleonitriledithiolate) †
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3176
_journal_paper_doi               10.1039/b000093k
_journal_year                    2000
_chemical_formula_sum            'C86.25 H64.5 Cr N6 O0.75 P3 S6'
_chemical_formula_weight         1534.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.822(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5937(9)
_cell_length_b                   14.7251(6)
_cell_length_c                   25.2038(10)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      1.98
_cell_volume                     8072.3(9)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56320
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.968679
_exptl_absorpt_correction_T_min  0.855886
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         10555
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.565
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5665
_reflns_number_total             10555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000093k.txt
_cod_data_source_block           9
_cod_original_cell_volume        8072.3(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C86.25 H64.50 Cr N6 O0.75 P3 S6'
_cod_database_code               7009347
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.24340(3) 0.42263(4) 0.63907(3) 0.0522(2) Uani 1 1 d . . .
P1 P 0.02896(5) 0.68405(7) 0.73577(5) 0.0556(3) Uani 1 1 d . . .
P2 P 0.49738(6) 0.25706(9) 0.93596(6) 0.0693(4) Uani 1 1 d . . .
P3 P 0.20274(6) 0.85930(8) 0.56058(6) 0.0679(4) Uani 1 1 d . . .
S1 S 0.32702(5) 0.52787(7) 0.68177(5) 0.0616(3) Uani 1 1 d . . .
S2 S 0.21717(5) 0.47076(7) 0.71527(5) 0.0613(3) Uani 1 1 d . . .
S3 S 0.16733(5) 0.52284(7) 0.56854(5) 0.0582(3) Uani 1 1 d . . .
S4 S 0.27153(5) 0.39213(7) 0.56158(5) 0.0604(3) Uani 1 1 d . . .
S5 S 0.31352(5) 0.30862(7) 0.70116(5) 0.0643(3) Uani 1 1 d . . .
S6 S 0.16464(5) 0.31036(7) 0.60965(5) 0.0591(3) Uani 1 1 d . . .
N1 N 0.4156(2) 0.6609(3) 0.8201(2) 0.1036(16) Uani 1 1 d . . .
N2 N 0.2822(2) 0.5942(3) 0.8578(2) 0.1028(15) Uani 1 1 d . . .
N3 N 0.0904(2) 0.5830(3) 0.4079(2) 0.1017(16) Uani 1 1 d . . .
N4 N 0.2206(2) 0.4298(3) 0.4015(2) 0.1041(16) Uani 1 1 d . . .
N5 N 0.3143(2) 0.0812(3) 0.7620(2) 0.1206(19) Uani 1 1 d . . .
N6 N 0.1375(2) 0.0777(3) 0.6432(2) 0.1000(15) Uani 1 1 d . . .
C1 C 0.3264(2) 0.5577(3) 0.74822(18) 0.0552(12) Uani 1 1 d . . .
C2 C 0.2813(2) 0.5344(3) 0.76186(19) 0.0560(12) Uani 1 1 d . . .
C3 C 0.17146(19) 0.5029(3) 0.50321(19) 0.0537(11) Uani 1 1 d . . .
C4 C 0.21502(19) 0.4492(3) 0.50031(18) 0.0528(11) Uani 1 1 d . . .
C5 C 0.2644(2) 0.2191(3) 0.69344(19) 0.0587(12) Uani 1 1 d . . .
C6 C 0.2034(2) 0.2195(3) 0.65537(19) 0.0565(12) Uani 1 1 d . . .
C7 C 0.3761(2) 0.6145(3) 0.7886(2) 0.0717(14) Uani 1 1 d . . .
C8 C 0.2833(2) 0.5668(3) 0.8158(2) 0.0702(14) Uani 1 1 d . . .
C9 C 0.1269(2) 0.5471(3) 0.4494(2) 0.0635(13) Uani 1 1 d . . .
C10 C 0.2177(2) 0.4383(3) 0.4449(2) 0.0677(14) Uani 1 1 d . . .
C11 C 0.2920(2) 0.1416(3) 0.7313(2) 0.0753(15) Uani 1 1 d . . .
C12 C 0.1674(2) 0.1401(3) 0.6498(2) 0.0723(14) Uani 1 1 d . . .
C13 C 0.08141(19) 0.7759(3) 0.7509(2) 0.0561(12) Uani 1 1 d . . .
C14 C 0.0785(2) 0.8277(3) 0.7038(2) 0.0713(13) Uani 1 1 d . . .
H14A H 0.0526 0.8105 0.6645 0.086 Uiso 1 1 calc R . .
C15 C 0.1140(3) 0.9049(3) 0.7153(3) 0.0877(16) Uani 1 1 d . . .
H15A H 0.1119 0.9398 0.6836 0.105 Uiso 1 1 calc R . .
C16 C 0.1522(3) 0.9300(3) 0.7729(3) 0.0862(16) Uani 1 1 d . . .
H16A H 0.1758 0.9824 0.7804 0.103 Uiso 1 1 calc R . .
C17 C 0.1562(2) 0.8786(4) 0.8201(3) 0.0867(16) Uani 1 1 d . . .
H17A H 0.1829 0.8955 0.8594 0.104 Uiso 1 1 calc R . .
C18 C 0.1203(2) 0.8016(3) 0.8088(2) 0.0724(14) Uani 1 1 d . . .
H18A H 0.1224 0.7670 0.8406 0.087 Uiso 1 1 calc R . .
C19 C 0.0065(2) 0.6460(3) 0.66137(19) 0.0554(11) Uani 1 1 d . . .
C20 C -0.0449(2) 0.6825(3) 0.6128(2) 0.0682(13) Uani 1 1 d . . .
H20A H -0.0710 0.7210 0.6194 0.082 Uiso 1 1 calc R . .
C21 C -0.0572(2) 0.6619(4) 0.5553(2) 0.0849(16) Uani 1 1 d . . .
H21A H -0.0918 0.6864 0.5232 0.102 Uiso 1 1 calc R . .
C22 C -0.0191(3) 0.6058(4) 0.5448(3) 0.0985(19) Uani 1 1 d . . .
H22A H -0.0273 0.5933 0.5056 0.118 Uiso 1 1 calc R . .
C23 C 0.0312(3) 0.5679(4) 0.5918(3) 0.0961(18) Uani 1 1 d . . .
H23A H 0.0567 0.5288 0.5846 0.115 Uiso 1 1 calc R . .
C24 C 0.0440(2) 0.5881(3) 0.6501(2) 0.0726(14) Uani 1 1 d . . .
H24A H 0.0781 0.5624 0.6820 0.087 Uiso 1 1 calc R . .
C25 C 0.0656(2) 0.5957(3) 0.78968(19) 0.0582(12) Uani 1 1 d . . .
C26 C 0.1250(2) 0.5692(3) 0.8060(2) 0.0753(14) Uani 1 1 d . . .
H26A H 0.1471 0.5998 0.7899 0.090 Uiso 1 1 calc R . .
C27 C 0.1525(3) 0.4991(4) 0.8450(3) 0.0936(17) Uani 1 1 d . . .
H27A H 0.1926 0.4822 0.8550 0.112 Uiso 1 1 calc R . .
C28 C 0.1207(3) 0.4540(4) 0.8692(2) 0.1005(19) Uani 1 1 d . . .
H28A H 0.1391 0.4062 0.8958 0.121 Uiso 1 1 calc R . .
C29 C 0.0622(3) 0.4789(4) 0.8546(3) 0.109(2) Uani 1 1 d . . .
H29A H 0.0408 0.4480 0.8712 0.131 Uiso 1 1 calc R . .
C30 C 0.0340(2) 0.5503(3) 0.8149(2) 0.0845(15) Uani 1 1 d . . .
H30A H -0.0060 0.5674 0.8054 0.101 Uiso 1 1 calc R . .
C31 C -0.0367(2) 0.7232(3) 0.74170(18) 0.0551(12) Uani 1 1 d . . .
C32 C -0.0335(2) 0.8006(3) 0.77423(19) 0.0683(13) Uani 1 1 d . . .
H32A H 0.0026 0.8345 0.7919 0.082 Uiso 1 1 calc R . .
C33 C -0.0842(3) 0.8273(3) 0.7803(2) 0.0777(15) Uani 1 1 d . . .
H33A H -0.0817 0.8786 0.8028 0.093 Uiso 1 1 calc R . .
C34 C -0.1375(2) 0.7796(4) 0.7540(2) 0.0768(15) Uani 1 1 d . . .
H34A H -0.1714 0.7991 0.7579 0.092 Uiso 1 1 calc R . .
C35 C -0.1413(2) 0.7025(3) 0.7216(2) 0.0775(14) Uani 1 1 d . . .
H35A H -0.1778 0.6696 0.7039 0.093 Uiso 1 1 calc R . .
C36 C -0.0912(2) 0.6739(3) 0.7152(2) 0.0676(13) Uani 1 1 d . . .
H36A H -0.0939 0.6218 0.6933 0.081 Uiso 1 1 calc R . .
C37 C 0.5013(3) 0.2198(3) 0.8707(2) 0.0770(15) Uani 1 1 d . . .
C38 C 0.5513(3) 0.2428(4) 0.8632(3) 0.1049(19) Uani 1 1 d . . .
H38A H 0.5813 0.2812 0.8905 0.126 Uiso 1 1 calc R . .
C39 C 0.5569(3) 0.2092(6) 0.8151(4) 0.140(3) Uani 1 1 d . . .
H39A H 0.5911 0.2242 0.8103 0.168 Uiso 1 1 calc R . .
C40 C 0.5123(4) 0.1538(6) 0.7742(4) 0.153(3) Uani 1 1 d . . .
H40A H 0.5160 0.1321 0.7413 0.183 Uiso 1 1 calc R . .
C41 C 0.4625(4) 0.1305(5) 0.7815(3) 0.147(3) Uani 1 1 d . . .
H41A H 0.4324 0.0927 0.7537 0.177 Uiso 1 1 calc R . .
C42 C 0.4568(3) 0.1627(4) 0.8301(3) 0.1061(19) Uani 1 1 d . . .
H42A H 0.4232 0.1461 0.8354 0.127 Uiso 1 1 calc R . .
C43 C 0.5400(2) 0.1801(3) 0.9964(2) 0.0700(13) Uani 1 1 d . . .
C44 C 0.5548(2) 0.0945(4) 0.9842(3) 0.0868(16) Uani 1 1 d . . .
H44A H 0.5438 0.0775 0.9450 0.104 Uiso 1 1 calc R . .
C45 C 0.5860(3) 0.0348(4) 1.0308(4) 0.106(2) Uani 1 1 d . . .
H45A H 0.5960 -0.0228 1.0230 0.128 Uiso 1 1 calc R . .
C46 C 0.6021(3) 0.0595(5) 1.0878(3) 0.114(2) Uani 1 1 d . . .
H46A H 0.6234 0.0186 1.1188 0.137 Uiso 1 1 calc R . .
C47 C 0.5878(3) 0.1428(5) 1.1008(3) 0.110(2) Uani 1 1 d . . .
H47A H 0.5987 0.1583 1.1403 0.132 Uiso 1 1 calc R . .
C48 C 0.5571(2) 0.2040(4) 1.0552(3) 0.0925(17) Uani 1 1 d . . .
H48A H 0.5478 0.2615 1.0640 0.111 Uiso 1 1 calc R . .
C49 C 0.5302(2) 0.3676(3) 0.9545(2) 0.0710(14) Uani 1 1 d . . .
C50 C 0.4956(2) 0.4431(4) 0.9254(2) 0.0983(18) Uani 1 1 d . . .
H50A H 0.4543 0.4367 0.8980 0.118 Uiso 1 1 calc R . .
C51 C 0.5229(3) 0.5291(4) 0.9371(3) 0.112(2) Uani 1 1 d . . .
H51A H 0.4995 0.5796 0.9172 0.134 Uiso 1 1 calc R . .
C52 C 0.5823(3) 0.5394(4) 0.9767(3) 0.108(2) Uani 1 1 d . . .
H52A H 0.6003 0.5966 0.9831 0.129 Uiso 1 1 calc R . .
C53 C 0.6162(3) 0.4673(5) 1.0074(3) 0.109(2) Uani 1 1 d . . .
H53A H 0.6568 0.4758 1.0363 0.131 Uiso 1 1 calc R . .
C54 C 0.5911(3) 0.3802(4) 0.9962(2) 0.0946(17) Uani 1 1 d . . .
H54A H 0.6152 0.3307 1.0167 0.114 Uiso 1 1 calc R . .
C55 C 0.4190(2) 0.2599(3) 0.9210(2) 0.0652(13) Uani 1 1 d . . .
C56 C 0.4022(2) 0.2254(3) 0.9621(2) 0.0734(14) Uani 1 1 d . . .
H56A H 0.4316 0.1984 0.9972 0.088 Uiso 1 1 calc R . .
C57 C 0.3416(3) 0.2308(3) 0.9513(3) 0.0843(16) Uani 1 1 d . . .
H57A H 0.3303 0.2064 0.9787 0.101 Uiso 1 1 calc R . .
C58 C 0.2983(3) 0.2721(4) 0.9001(3) 0.0946(18) Uani 1 1 d . . .
H58A H 0.2578 0.2769 0.8934 0.113 Uiso 1 1 calc R . .
C59 C 0.3148(3) 0.3061(4) 0.8591(3) 0.0913(17) Uani 1 1 d . . .
H59A H 0.2854 0.3339 0.8244 0.110 Uiso 1 1 calc R . .
C60 C 0.3741(2) 0.2996(3) 0.8688(2) 0.0755(14) Uani 1 1 d . . .
H60A H 0.3846 0.3220 0.8403 0.091 Uiso 1 1 calc R . .
C61 C 0.2266(3) 0.9719(3) 0.5561(2) 0.0832(16) Uani 1 1 d . . .
C62 C 0.1889(3) 1.0441(4) 0.5341(3) 0.116(2) Uani 1 1 d . . .
H62A H 0.1467 1.0353 0.5178 0.139 Uiso 1 1 calc R . .
C63 C 0.2114(5) 1.1323(6) 0.5350(4) 0.146(4) Uani 1 1 d . . .
H63A H 0.1849 1.1814 0.5191 0.176 Uiso 1 1 calc R . .
C64 C 0.2722(6) 1.1422(6) 0.5595(5) 0.165(5) Uani 1 1 d . . .
H64A H 0.2874 1.2003 0.5603 0.198 Uiso 1 1 calc R . .
C65 C 0.3141(4) 1.0727(5) 0.5839(4) 0.157(3) Uani 1 1 d . . .
H65A H 0.3562 1.0830 0.6014 0.188 Uiso 1 1 calc R . .
C66 C 0.2898(4) 0.9859(4) 0.5810(3) 0.120(2) Uani 1 1 d . . .
H66A H 0.3163 0.9366 0.5959 0.144 Uiso 1 1 calc R . .
C67 C 0.1218(2) 0.8486(3) 0.5198(2) 0.0762(14) Uani 1 1 d . . .
C68 C 0.0851(3) 0.8924(4) 0.5398(3) 0.1049(19) Uani 1 1 d . . .
H68A H 0.1027 0.9320 0.5722 0.126 Uiso 1 1 calc R . .
C69 C 0.0224(4) 0.8777(5) 0.5120(4) 0.132(3) Uani 1 1 d . . .
H69A H -0.0020 0.9066 0.5261 0.159 Uiso 1 1 calc R . .
C70 C -0.0042(3) 0.8199(6) 0.4631(4) 0.140(3) Uani 1 1 d . . .
H70A H -0.0466 0.8111 0.4436 0.169 Uiso 1 1 calc R . .
C71 C 0.0320(4) 0.7759(5) 0.4439(3) 0.131(3) Uani 1 1 d . . .
H71A H 0.0141 0.7363 0.4115 0.157 Uiso 1 1 calc R . .
C72 C 0.0949(3) 0.7893(4) 0.4715(3) 0.0977(18) Uani 1 1 d . . .
H72A H 0.1191 0.7587 0.4579 0.117 Uiso 1 1 calc R . .
C73 C 0.2227(2) 0.8304(3) 0.63572(19) 0.0589(12) Uani 1 1 d . . .
C74 C 0.1978(2) 0.7530(3) 0.6467(2) 0.0697(13) Uani 1 1 d . . .
H74A H 0.1713 0.7168 0.6148 0.084 Uiso 1 1 calc R . .
C75 C 0.2121(2) 0.7291(3) 0.7046(3) 0.0788(15) Uani 1 1 d . . .
H75A H 0.1957 0.6766 0.7119 0.095 Uiso 1 1 calc R . .
C76 C 0.2509(3) 0.7834(4) 0.7515(3) 0.0937(17) Uani 1 1 d . . .
H76A H 0.2612 0.7668 0.7907 0.112 Uiso 1 1 calc R . .
C77 C 0.2744(2) 0.8610(4) 0.7412(3) 0.0953(18) Uani 1 1 d . . .
H77A H 0.2997 0.8980 0.7731 0.114 Uiso 1 1 calc R . .
C78 C 0.2609(2) 0.8848(3) 0.6840(3) 0.0810(15) Uani 1 1 d . . .
H78A H 0.2774 0.9377 0.6772 0.097 Uiso 1 1 calc R . .
C79 C 0.2391(2) 0.7857(3) 0.5310(2) 0.0611(12) Uani 1 1 d . . .
C80 C 0.2382(2) 0.8084(3) 0.4769(2) 0.0800(15) Uani 1 1 d . . .
H80A H 0.2204 0.8628 0.4580 0.096 Uiso 1 1 calc R . .
C81 C 0.2635(2) 0.7512(4) 0.4509(2) 0.0846(16) Uani 1 1 d . . .
H81A H 0.2620 0.7664 0.4144 0.102 Uiso 1 1 calc R . .
C82 C 0.2910(2) 0.6715(3) 0.4792(2) 0.0761(14) Uani 1 1 d . . .
H82A H 0.3080 0.6327 0.4618 0.091 Uiso 1 1 calc R . .
C83 C 0.29330(19) 0.6493(3) 0.5327(2) 0.0693(13) Uani 1 1 d . . .
H83A H 0.3123 0.5956 0.5518 0.083 Uiso 1 1 calc R . .
C84 C 0.2676(2) 0.7059(3) 0.5588(2) 0.0620(12) Uani 1 1 d . . .
H84A H 0.2696 0.6901 0.5954 0.074 Uiso 1 1 calc R . .
O1 O 0.4376(8) 1.4106(8) 0.5985(6) 0.333(7) Uani 0.75 1 d PDU . .
C85 C 0.4365(6) 1.2738(10) 0.6268(5) 0.251(7) Uani 0.75 1 d PDU . .
H85A H 0.4153 1.2738 0.5837 0.377 Uiso 0.75 1 calc PR . .
H85B H 0.4103 1.2486 0.6417 0.377 Uiso 0.75 1 calc PR . .
H85C H 0.4732 1.2379 0.6406 0.377 Uiso 0.75 1 calc PR . .
C86 C 0.4542(16) 1.3745(12) 0.6503(7) 0.54(2) Uani 0.75 1 d PDU . .
C87 C 0.4944(12) 1.4001(9) 0.7182(7) 0.500(19) Uani 0.75 1 d PDU . .
H87A H 0.5021 1.4643 0.7217 0.750 Uiso 0.75 1 calc PR . .
H87B H 0.5328 1.3681 0.7341 0.750 Uiso 0.75 1 calc PR . .
H87C H 0.4730 1.3836 0.7403 0.750 Uiso 0.75 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S6 Cr1 S5 87.13(4) . . ?
S6 Cr1 S1 172.42(5) . . ?
S5 Cr1 S1 87.39(4) . . ?
S6 Cr1 S3 87.51(4) . . ?
S5 Cr1 S3 173.27(5) . . ?
S1 Cr1 S3 98.31(4) . . ?
S6 Cr1 S4 96.78(4) . . ?
S5 Cr1 S4 90.42(4) . . ?
S1 Cr1 S4 88.49(4) . . ?
S3 Cr1 S4 86.18(4) . . ?
S6 Cr1 S2 88.32(4) . . ?
S5 Cr1 S2 93.71(5) . . ?
S1 Cr1 S2 86.81(4) . . ?
S3 Cr1 S2 90.19(4) . . ?
S4 Cr1 S2 173.59(5) . . ?
C19 P1 C13 107.5(2) . . ?
C19 P1 C31 110.0(2) . . ?
C13 P1 C31 109.3(2) . . ?
C19 P1 C25 111.7(2) . . ?
C13 P1 C25 109.4(2) . . ?
C31 P1 C25 109.0(2) . . ?
C49 P2 C37 108.2(3) . . ?
C49 P2 C55 110.3(2) . . ?
C37 P2 C55 109.4(3) . . ?
C49 P2 C43 110.0(2) . . ?
C37 P2 C43 109.2(2) . . ?
C55 P2 C43 109.9(2) . . ?
C67 P3 C73 105.9(2) . . ?
C67 P3 C61 111.2(3) . . ?
C73 P3 C61 110.9(2) . . ?
C67 P3 C79 110.6(2) . . ?
C73 P3 C79 111.1(2) . . ?
C61 P3 C79 107.2(2) . . ?
C1 S1 Cr1 101.86(16) . . ?
C2 S2 Cr1 101.65(16) . . ?
C3 S3 Cr1 103.32(15) . . ?
C4 S4 Cr1 102.61(16) . . ?
C5 S5 Cr1 102.00(16) . . ?
C6 S6 Cr1 102.30(16) . . ?
C2 C1 C7 119.7(4) . . ?
C2 C1 S1 123.9(3) . . ?
C7 C1 S1 116.3(3) . . ?
C1 C2 C8 119.6(4) . . ?
C1 C2 S2 124.1(4) . . ?
C8 C2 S2 116.3(4) . . ?
C4 C3 C9 119.0(4) . . ?
C4 C3 S3 123.4(3) . . ?
C9 C3 S3 117.7(3) . . ?
C3 C4 C10 120.7(4) . . ?
C3 C4 S4 123.8(3) . . ?
C10 C4 S4 115.5(3) . . ?
C6 C5 C11 120.0(4) . . ?
C6 C5 S5 124.0(3) . . ?
C11 C5 S5 116.0(3) . . ?
C5 C6 C12 119.7(4) . . ?
C5 C6 S6 124.1(3) . . ?
C12 C6 S6 116.2(3) . . ?
N1 C7 C1 178.9(6) . . ?
N2 C8 C2 176.9(5) . . ?
N3 C9 C3 177.5(5) . . ?
N4 C10 C4 179.1(6) . . ?
N5 C11 C5 179.0(6) . . ?
N6 C12 C6 177.5(5) . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 P1 120.7(4) . . ?
C14 C13 P1 119.5(4) . . ?
C15 C14 C13 120.0(5) . . ?
C16 C15 C14 120.1(5) . . ?
C15 C16 C17 120.5(5) . . ?
C16 C17 C18 119.5(5) . . ?
C13 C18 C17 120.3(5) . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 P1 120.2(4) . . ?
C20 C19 P1 120.9(4) . . ?
C21 C20 C19 120.5(5) . . ?
C20 C21 C22 120.4(5) . . ?
C23 C22 C21 120.2(5) . . ?
C22 C23 C24 119.8(5) . . ?
C19 C24 C23 120.6(5) . . ?
C26 C25 C30 118.1(4) . . ?
C26 C25 P1 121.3(4) . . ?
C30 C25 P1 120.6(4) . . ?
C27 C26 C25 121.9(5) . . ?
C26 C27 C28 119.5(5) . . ?
C29 C28 C27 120.1(5) . . ?
C28 C29 C30 120.5(6) . . ?
C25 C30 C29 119.8(5) . . ?
C32 C31 C36 119.4(4) . . ?
C32 C31 P1 120.7(4) . . ?
C36 C31 P1 119.9(3) . . ?
C33 C32 C31 119.6(4) . . ?
C34 C33 C32 121.0(5) . . ?
C33 C34 C35 120.0(5) . . ?
C34 C35 C36 120.2(5) . . ?
C35 C36 C31 119.8(4) . . ?
C38 C37 C42 119.9(5) . . ?
C38 C37 P2 119.4(5) . . ?
C42 C37 P2 120.6(5) . . ?
C39 C38 C37 120.0(6) . . ?
C38 C39 C40 120.2(7) . . ?
C41 C40 C39 120.1(8) . . ?
C40 C41 C42 120.2(7) . . ?
C37 C42 C41 119.7(6) . . ?
C44 C43 C48 119.3(5) . . ?
C44 C43 P2 119.7(4) . . ?
C48 C43 P2 121.0(4) . . ?
C45 C44 C43 119.3(5) . . ?
C46 C45 C44 120.4(6) . . ?
C45 C46 C47 121.3(6) . . ?
C46 C47 C48 119.6(6) . . ?
C47 C48 C43 120.1(5) . . ?
C50 C49 C54 118.3(5) . . ?
C50 C49 P2 120.3(4) . . ?
C54 C49 P2 121.3(4) . . ?
C49 C50 C51 120.0(5) . . ?
C52 C51 C50 120.6(6) . . ?
C51 C52 C53 120.4(6) . . ?
C52 C53 C54 120.8(6) . . ?
C49 C54 C53 119.8(5) . . ?
C56 C55 C60 118.9(5) . . ?
C56 C55 P2 120.4(4) . . ?
C60 C55 P2 120.8(4) . . ?
C55 C56 C57 120.1(5) . . ?
C58 C57 C56 120.1(5) . . ?
C59 C58 C57 119.8(5) . . ?
C60 C59 C58 120.5(5) . . ?
C59 C60 C55 120.5(5) . . ?
C62 C61 C66 118.5(6) . . ?
C62 C61 P3 125.2(5) . . ?
C66 C61 P3 116.1(4) . . ?
C61 C62 C63 122.1(7) . . ?
C64 C63 C62 117.1(10) . . ?
C63 C64 C65 124.7(11) . . ?
C64 C65 C66 116.4(9) . . ?
C65 C66 C61 121.1(7) . . ?
C68 C67 C72 119.3(5) . . ?
C68 C67 P3 119.7(5) . . ?
C72 C67 P3 120.7(5) . . ?
C69 C68 C67 120.4(6) . . ?
C68 C69 C70 120.0(7) . . ?
C71 C70 C69 119.6(7) . . ?
C70 C71 C72 121.2(7) . . ?
C67 C72 C71 119.6(6) . . ?
C74 C73 C78 118.8(4) . . ?
C74 C73 P3 119.0(4) . . ?
C78 C73 P3 122.2(4) . . ?
C75 C74 C73 120.3(5) . . ?
C74 C75 C76 119.6(5) . . ?
C77 C76 C75 120.6(5) . . ?
C76 C77 C78 120.2(5) . . ?
C77 C78 C73 120.5(5) . . ?
C84 C79 C80 118.3(4) . . ?
C84 C79 P3 122.8(4) . . ?
C80 C79 P3 118.9(4) . . ?
C81 C80 C79 120.8(5) . . ?
C82 C81 C80 119.7(5) . . ?
C83 C82 C81 120.1(5) . . ?
C82 C83 C84 120.5(5) . . ?
C83 C84 C79 120.5(4) . . ?
O1 C86 C87 138(2) . . ?
O1 C86 C85 96.0(12) . . ?
C87 C86 C85 123.8(14) . . ?
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
Cr1 S6 2.3863(12) . ?
Cr1 S5 2.3921(12) . ?
Cr1 S1 2.3923(13) . ?
Cr1 S3 2.3944(13) . ?
Cr1 S4 2.3989(13) . ?
Cr1 S2 2.4009(13) . ?
P1 C19 1.780(4) . ?
P1 C13 1.784(4) . ?
P1 C31 1.786(4) . ?
P1 C25 1.791(4) . ?
P2 C49 1.779(5) . ?
P2 C37 1.778(5) . ?
P2 C55 1.784(5) . ?
P2 C43 1.793(5) . ?
P3 C67 1.771(5) . ?
P3 C73 1.772(4) . ?
P3 C61 1.781(5) . ?
P3 C79 1.777(5) . ?
S1 C1 1.738(4) . ?
S2 C2 1.736(4) . ?
S3 C3 1.722(4) . ?
S4 C4 1.737(4) . ?
S5 C5 1.737(4) . ?
S6 C6 1.732(4) . ?
N1 C7 1.150(5) . ?
N2 C8 1.145(5) . ?
N3 C9 1.143(5) . ?
N4 C10 1.136(5) . ?
N5 C11 1.137(5) . ?
N6 C12 1.138(5) . ?
C1 C2 1.351(5) . ?
C1 C7 1.437(6) . ?
C2 C8 1.420(6) . ?
C3 C4 1.361(5) . ?
C3 C9 1.441(6) . ?
C4 C10 1.437(6) . ?
C5 C6 1.351(5) . ?
C5 C11 1.438(6) . ?
C6 C12 1.435(6) . ?
C13 C18 1.373(5) . ?
C13 C14 1.383(5) . ?
C14 C15 1.379(6) . ?
C15 C16 1.362(7) . ?
C16 C17 1.374(6) . ?
C17 C18 1.384(6) . ?
C19 C24 1.379(5) . ?
C19 C20 1.393(5) . ?
C20 C21 1.368(6) . ?
C21 C22 1.366(7) . ?
C22 C23 1.370(7) . ?
C23 C24 1.385(6) . ?
C25 C26 1.378(6) . ?
C25 C30 1.385(6) . ?
C26 C27 1.366(6) . ?
C27 C28 1.370(7) . ?
C28 C29 1.358(7) . ?
C29 C30 1.393(6) . ?
C31 C32 1.385(5) . ?
C31 C36 1.390(5) . ?
C32 C33 1.383(6) . ?
C33 C34 1.355(6) . ?
C34 C35 1.376(6) . ?
C35 C36 1.381(6) . ?
C37 C38 1.372(7) . ?
C37 C42 1.380(6) . ?
C38 C39 1.375(8) . ?
C39 C40 1.370(9) . ?
C40 C41 1.365(9) . ?
C41 C42 1.380(8) . ?
C43 C44 1.386(6) . ?
C43 C48 1.384(6) . ?
C44 C45 1.378(7) . ?
C45 C46 1.348(8) . ?
C46 C47 1.358(7) . ?
C47 C48 1.376(6) . ?
C49 C50 1.384(6) . ?
C49 C54 1.383(6) . ?
C50 C51 1.398(7) . ?
C51 C52 1.340(7) . ?
C52 C53 1.347(7) . ?
C53 C54 1.394(7) . ?
C55 C56 1.378(6) . ?
C55 C60 1.391(6) . ?
C56 C57 1.387(6) . ?
C57 C58 1.373(6) . ?
C58 C59 1.370(7) . ?
C59 C60 1.365(6) . ?
C61 C62 1.347(7) . ?
C61 C66 1.393(7) . ?
C62 C63 1.407(9) . ?
C63 C64 1.334(11) . ?
C64 C65 1.376(11) . ?
C65 C66 1.398(7) . ?
C67 C68 1.382(7) . ?
C67 C72 1.389(6) . ?
C68 C69 1.381(8) . ?
C69 C70 1.385(8) . ?
C70 C71 1.361(9) . ?
C71 C72 1.383(7) . ?
C73 C74 1.382(5) . ?
C73 C78 1.392(6) . ?
C74 C75 1.378(6) . ?
C75 C76 1.377(6) . ?
C76 C77 1.359(7) . ?
C77 C78 1.365(6) . ?
C79 C84 1.380(5) . ?
C79 C80 1.394(6) . ?
C80 C81 1.381(6) . ?
C81 C82 1.376(6) . ?
C82 C83 1.363(6) . ?
C83 C84 1.384(5) . ?
O1 C86 1.288(12) . ?
C85 C86 1.581(11) . ?
C86 C87 1.571(11) . ?
