#------------------------------------------------------------------------------
#$Date: 2021-05-08 06:10:13 +0200 (Sat 08 de May de 2021) $
#$Revision: 265054 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/27/7242791.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_7242791
loop_
_publ_author_name
'Iman, Khushboo'
'Ahamad, M. Naqi'
Monika,
'Ansari, Azaj'
'Saleh, Hatem A. M.'
'Khan, M. Shahnawaz'
'Ahmad, Musheer'
'Haque, Rosenani A.'
'Shahid, M.'
_publ_section_title
;
 How to identify a smoker: a salient crystallographic approach to detect
 thiocyanate content
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              16881
_journal_page_last               16891
_journal_paper_doi               10.1039/D1RA01749G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety
'C60 H104 Co14 N24 Na2 O42 S12, 4(H2 O), 2(O)'
_chemical_formula_sum            'C60 H112 Co14 N24 Na2 O48 S12'
_chemical_formula_weight         3193.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2021-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.8730(10)
_cell_angle_beta                 102.5290(10)
_cell_angle_gamma                92.8500(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6166(4)
_cell_length_b                   13.9034(5)
_cell_length_c                   19.5343(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.91
_cell_volume                     2797.67(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_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_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45252
_diffrn_reflns_theta_full        25.0498
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1144 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7152.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.8954
_exptl_crystal_description       block
_exptl_crystal_F_000             1623.1675
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.4115
_refine_diff_density_min         -1.2350
_refine_diff_density_rms         0.1829
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             8.0132
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     731
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0481
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0685
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+19.2376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7748
_reflns_number_total             9901
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra01749g2.cif
_cod_data_source_block           k3_0m_a
_cod_database_code               7242791
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O18(0.5) H18(0.5) O18A(0.5) H18A(0.5) O21(0.5) H21(0.5) O21A(0.5)
 H21A(0.5)
3.a Free rotating group:
 O22(H22a,H22b,O23,O24,H24c,H24d)
3.b Rotating group:
 O4(H4a,H4b), O5(H5a,H5b), O6(H6a,H6b)
3.c Ternary CH refined with riding coordinates:
 C19(H19)
3.d Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N4(H4c,H4d), N5(H5c,H5d), N6(H6c,H6d), C1(H1a,H1b), C3(H3a,H3b),
 C4(H4e,H4f), C5(H5e,H5f), C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C11(H11a,
 H11b), C12(H12a,H12b), C13(H13a,H13b), C15(H15a,H15b), C16(H16a,H16b),
 C17(H17a,H17b), C20(H20a,H20b), C21(H21b,H21c), C24(H24a,H24b)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O14(H14), O18(H18), O18A(H18A), O21(H21), O21A(H21A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
Co1 Co 0.53486(7) 0.91404(5) 0.70251(4) 0.01167(17) Uani 1.000000 .
Co2 Co 0.58880(7) 0.73227(5) 0.61345(4) 0.01070(16) Uani 1.000000 .
Co3 Co 0.64936(7) 0.52935(5) 0.66195(4) 0.01113(17) Uani 1.000000 .
Co4 Co 0.65896(7) 0.52188(5) 0.82210(4) 0.01104(17) Uani 1.000000 .
Co5 Co 0.61111(7) 0.68658(5) 0.92747(4) 0.01275(17) Uani 1.000000 .
Co6 Co 0.54446(7) 0.87666(5) 0.85811(4) 0.01094(17) Uani 1.000000 .
Co7 Co 0.59700(6) 0.70918(5) 0.76379(4) 0.00875(16) Uani 1.000000 .
S1 S 0.75886(16) 1.23097(11) 0.73899(9) 0.0282(4) Uani 1.000000 .
S2 S 0.16277(17) 1.00136(16) 0.53468(10) 0.0427(5) Uani 1.000000 .
S3 S 0.39455(16) 0.22230(12) 0.60301(9) 0.0294(4) Uani 1.000000 .
S4 S 1.06698(16) 0.50460(15) 0.61553(11) 0.0421(5) Uani 1.000000 .
S5 S 0.97991(15) 0.72126(11) 1.11919(8) 0.0244(3) Uani 1.000000 .
S6 S 0.28290(16) 0.72515(12) 1.06435(9) 0.0285(4) Uani 1.000000 .
Na1 Na 0.1501(3) 0.8421(2) 0.39043(17) 0.0511(8) Uani 1.000000 .
O1 O 0.4723(3) 0.7529(3) 0.67405(18) 0.0115(8) Uani 1.000000 .
O2 O 0.5356(3) 0.6007(3) 0.59072(19) 0.0144(8) Uani 1.000000 .
O3 O 0.2242(4) 0.6983(3) 0.4393(2) 0.0303(10) Uani 1.000000 .
O4 O 0.3729(6) 0.9162(4) 0.4345(3) 0.0581(17) Uani 1.000000 .
H4a H 0.3748(17) 0.9753(14) 0.426(4) 0.087(3) Uiso 1.000000 GR
H4b H 0.4225(15) 0.890(4) 0.410(3) 0.087(3) Uiso 1.000000 GR
O5 O -0.0504(7) 0.7455(6) 0.3887(6) 0.122(4) Uani 1.000000 .
H5a H -0.056(6) 0.691(4) 0.362(6) 0.184(5) Uiso 1.000000 GR
H5b H -0.1172(8) 0.775(5) 0.368(6) 0.184(5) Uiso 1.000000 GR
O6 O -0.0084(5) 0.9519(4) 0.3418(3) 0.0480(14) Uani 1.000000 .
H6a H -0.064(4) 0.957(4) 0.367(2) 0.072(2) Uiso 1.000000 GR
H6b H -0.052(5) 0.927(2) 0.3020(16) 0.072(2) Uiso 1.000000 GR
O7 O 0.6424(3) 0.8646(3) 0.63702(19) 0.0142(8) Uani 1.000000 .
O8 O 0.7103(3) 0.6908(3) 0.68976(18) 0.0104(7) Uani 1.000000 .
O9 O 1.0550(4) 0.8424(3) 0.6581(3) 0.0327(11) Uani 1.000000 .
H9 H 1.042(5) 0.9002(9) 0.661(3) 0.0490(16) Uiso 1.000000 GR
O10 O 0.4371(3) 0.9234(3) 0.77992(19) 0.0155(8) Uani 1.000000 .
O11 O 0.4805(3) 0.7455(3) 0.83380(19) 0.0125(8) Uani 1.000000 .
O12 O 0.1233(6) 0.9249(4) 0.8736(3) 0.0527(15) Uani 1.000000 .
H12 H 0.107(9) 0.925(2) 0.913(2) 0.079(2) Uiso 1.000000 GR
O13 O 0.6621(3) 0.8561(2) 0.79835(18) 0.0116(8) Uani 1.000000 .
O14 O 0.8700(4) 1.0948(3) 0.9883(2) 0.0288(10) Uani 1.000000 .
H14 H 0.829(6) 1.142(3) 0.9792(3) 0.0433(15) Uiso 1.000000 GR
O15 O 0.6539(3) 0.8332(3) 0.93794(19) 0.0140(8) Uani 1.000000 .
O16 O 0.5311(3) 0.5613(3) 0.74708(19) 0.0121(8) Uani 1.000000 .
O17 O 0.5629(4) 0.5501(3) 0.8901(2) 0.0165(8) Uani 1.000000 .
O18 O 0.3010(12) 0.3041(9) 0.7301(6) 0.055(3) Uiso 0.500000 .
H18 H 0.348(14) 0.259(7) 0.738(3) 0.083(4) Uiso 0.500000 GR
O18A O 0.2031(8) 0.4087(6) 0.7913(5) 0.034(2) Uani 0.500000 .
H18A H 0.207(7) 0.461(5) 0.775(8) 0.050(3) Uiso 0.500000 GR
O19 O 0.7554(3) 0.4974(3) 0.75340(19) 0.0124(8) Uani 1.000000 .
O20 O 0.7271(3) 0.6531(2) 0.84459(18) 0.0114(8) Uani 1.000000 .
O21 O 1.0613(9) 0.5701(6) 0.9720(4) 0.029(2) Uiso 0.500000 .
H21 H 1.087(13) 0.627(3) 0.9835(13) 0.044(3) Uiso 0.500000 GR
O21A O 1.1345(8) 0.5867(6) 0.8653(4) 0.0239(19) Uiso 0.500000 .
H21A H 1.149(10) 0.545(3) 0.836(5) 0.036(3) Uiso 0.500000 GR
N1 N 0.4431(4) 0.7564(3) 0.5410(2) 0.0155(10) Uani 1.000000 .
N2 N 0.7310(4) 0.7259(3) 0.5670(2) 0.0138(10) Uani 1.000000 .
H2a H 0.7529(4) 0.6649(3) 0.5594(2) 0.0165(12) Uiso 1.000000 R
H2b H 0.7149(4) 0.7533(3) 0.5261(2) 0.0165(12) Uiso 1.000000 R
N3 N 0.3959(4) 0.8875(3) 0.9007(2) 0.0138(10) Uani 1.000000 .
N4 N 0.6438(4) 0.9980(3) 0.8870(2) 0.0140(10) Uani 1.000000 .
H4c H 0.6325(4) 1.0379(3) 0.8526(2) 0.0168(12) Uiso 1.000000 R
H4d H 0.6261(4) 1.0280(3) 0.9262(2) 0.0168(12) Uiso 1.000000 R
N5 N 0.5540(4) 0.4002(3) 0.8019(2) 0.0139(10) Uani 1.000000 .
H5c H 0.5559(4) 0.3701(3) 0.7595(2) 0.0167(12) Uiso 1.000000 R
H5d H 0.5769(4) 0.3599(3) 0.8355(2) 0.0167(12) Uiso 1.000000 R
N6 N 0.8142(4) 0.4960(3) 0.8883(2) 0.0151(10) Uani 1.000000 .
H6c H 0.8135(4) 0.5189(3) 0.9327(2) 0.0181(12) Uiso 1.000000 R
H6d H 0.8278(4) 0.4326(3) 0.8866(2) 0.0181(12) Uiso 1.000000 R
N7 N 0.6291(5) 1.0497(3) 0.7323(3) 0.0200(11) Uani 1.000000 .
N8 N 0.3834(4) 0.9500(3) 0.6260(2) 0.0161(10) Uani 1.000000 .
N9 N 0.8027(4) 0.5155(3) 0.6113(2) 0.0152(10) Uani 1.000000 .
N10 N 0.5461(4) 0.3978(3) 0.6311(2) 0.0163(10) Uani 1.000000 .
N11 N 0.7661(5) 0.6684(3) 1.0082(3) 0.0200(11) Uani 1.000000 .
N12 N 0.4688(5) 0.6977(3) 0.9832(2) 0.0184(10) Uani 1.000000 .
C1 C 0.4039(5) 0.5882(4) 0.5540(3) 0.0138(11) Uani 1.000000 .
H1a H 0.3979(5) 0.5656(4) 0.5049(3) 0.0166(14) Uiso 1.000000 R
H1b H 0.3574(5) 0.5408(4) 0.5747(3) 0.0166(14) Uiso 1.000000 R
C2 C 0.3458(5) 0.6864(4) 0.5595(3) 0.0144(11) Uani 1.000000 .
C3 C 0.3435(5) 0.7181(4) 0.6363(3) 0.0127(11) Uani 1.000000 .
H3a H 0.3134(5) 0.6639(4) 0.6580(3) 0.0152(13) Uiso 1.000000 R
H3b H 0.2847(5) 0.7690(4) 0.6380(3) 0.0152(13) Uiso 1.000000 R
C4 C 0.2130(5) 0.6910(4) 0.5101(3) 0.0166(12) Uani 1.000000 .
H4e H 0.1714(5) 0.7466(4) 0.5260(3) 0.0199(14) Uiso 1.000000 R
H4f H 0.1590(5) 0.6333(4) 0.5119(3) 0.0199(14) Uiso 1.000000 R
C5 C 0.7721(5) 0.8827(4) 0.6311(3) 0.0171(12) Uani 1.000000 .
H5e H 0.7745(5) 0.9180(4) 0.5907(3) 0.0205(14) Uiso 1.000000 R
H5f H 0.8214(5) 0.9211(4) 0.6730(3) 0.0205(14) Uiso 1.000000 R
C6 C 0.8302(5) 0.7846(4) 0.6226(3) 0.0162(12) Uani 1.000000 .
C7 C 0.8370(5) 0.7334(4) 0.6893(3) 0.0136(11) Uani 1.000000 .
H7a H 0.8670(5) 0.7794(4) 0.7306(3) 0.0163(14) Uiso 1.000000 R
H7b H 0.8978(5) 0.6833(4) 0.6908(3) 0.0163(14) Uiso 1.000000 R
C8 C 0.9611(5) 0.7926(4) 0.6023(3) 0.0202(13) Uani 1.000000 .
H8a H 0.9537(5) 0.8268(4) 0.5606(3) 0.0243(15) Uiso 1.000000 R
H8b H 0.9877(5) 0.7283(4) 0.5915(3) 0.0243(15) Uiso 1.000000 R
C9 C 0.3050(5) 0.8994(4) 0.7786(3) 0.0176(12) Uani 1.000000 .
H9a H 0.2605(5) 0.9580(4) 0.7832(3) 0.0211(15) Uiso 1.000000 R
H9b H 0.2639(5) 0.8631(4) 0.7340(3) 0.0211(15) Uiso 1.000000 R
C10 C 0.2957(5) 0.8392(4) 0.8388(3) 0.0177(12) Uani 1.000000 .
C11 C 0.1595(5) 0.8320(4) 0.8527(3) 0.0217(13) Uani 1.000000 .
H11a H 0.1569(5) 0.7897(4) 0.8894(3) 0.0261(16) Uiso 1.000000 R
H11b H 0.0987(5) 0.8044(4) 0.8102(3) 0.0261(16) Uiso 1.000000 R
C12 C 0.3423(5) 0.7379(4) 0.8245(3) 0.0171(12) Uani 1.000000 .
H12a H 0.3023(5) 0.7111(4) 0.7768(3) 0.0205(14) Uiso 1.000000 R
H12b H 0.3177(5) 0.6950(4) 0.8568(3) 0.0205(14) Uiso 1.000000 R
C13 C 0.7852(5) 0.9055(4) 0.8301(3) 0.0120(11) Uani 1.000000 .
H13a H 0.8509(5) 0.8592(4) 0.8385(3) 0.0145(13) Uiso 1.000000 R
H13b H 0.8091(5) 0.9503(4) 0.7990(3) 0.0145(13) Uiso 1.000000 R
C14 C 0.7759(5) 0.9610(4) 0.9007(3) 0.0137(11) Uani 1.000000 .
C15 C 0.7749(5) 0.8897(4) 0.9556(3) 0.0143(11) Uani 1.000000 .
H15a H 0.7861(5) 0.9245(4) 1.0019(3) 0.0171(14) Uiso 1.000000 R
H15b H 0.8455(5) 0.8478(4) 0.9564(3) 0.0171(14) Uiso 1.000000 R
C16 C 0.8826(5) 1.0422(4) 0.9241(3) 0.0185(12) Uani 1.000000 .
H16a H 0.8777(5) 1.0859(4) 0.8876(3) 0.0222(15) Uiso 1.000000 R
H16b H 0.9664(5) 1.0151(4) 0.9311(3) 0.0222(15) Uiso 1.000000 R
C17 C 0.4092(5) 0.5113(4) 0.7457(3) 0.0172(12) Uani 1.000000 .
H17a H 0.3475(5) 0.5576(4) 0.7542(3) 0.0207(14) Uiso 1.000000 R
H17b H 0.3759(5) 0.4762(4) 0.6997(3) 0.0207(14) Uiso 1.000000 R
C18 C 0.4262(5) 0.4399(4) 0.8029(3) 0.0173(12) Uani 1.000000 .
C19 C 0.3146(6) 0.3625(4) 0.7889(4) 0.0267(15) Uani 1.000000 .
H19 H 0.3299(6) 0.3221(4) 0.8282(4) 0.0321(17) Uiso 1.000000 R
C20 C 0.4454(5) 0.4927(4) 0.8758(3) 0.0178(12) Uani 1.000000 .
H20a H 0.4479(5) 0.4465(4) 0.9106(3) 0.0213(15) Uiso 1.000000 R
H20b H 0.3742(5) 0.5331(4) 0.8780(3) 0.0213(15) Uiso 1.000000 R
C21 C 0.8899(5) 0.5065(4) 0.7839(3) 0.0132(11) Uani 1.000000 .
H21b H 0.9246(5) 0.4432(4) 0.7837(3) 0.0158(13) Uiso 1.000000 R
H21c H 0.9346(5) 0.5464(4) 0.7570(3) 0.0158(13) Uiso 1.000000 R
C22 C 0.9097(5) 0.5526(4) 0.8590(3) 0.0118(11) Uani 1.000000 .
C23 C 1.0501(5) 0.5496(4) 0.9006(3) 0.0199(13) Uani 1.000000 .
C24 C 0.8659(5) 0.6568(4) 0.8609(3) 0.0135(11) Uani 1.000000 .
H24a H 0.8990(5) 0.6916(4) 0.8268(3) 0.0162(13) Uiso 1.000000 R
H24b H 0.8996(5) 0.6906(4) 0.9073(3) 0.0162(13) Uiso 1.000000 R
C25 C 0.2929(6) 0.9723(4) 0.5894(3) 0.0242(14) Uani 1.000000 .
C26 C 0.6835(5) 1.1251(4) 0.7350(3) 0.0160(12) Uani 1.000000 .
C27 C 0.9129(6) 0.5108(4) 0.6127(3) 0.0192(13) Uani 1.000000 .
C28 C 0.4833(5) 0.3260(4) 0.6191(3) 0.0141(11) Uani 1.000000 .
C29 C 0.3918(5) 0.7085(4) 1.0168(3) 0.0148(12) Uani 1.000000 .
C30 C 0.8536(6) 0.6907(4) 1.0539(3) 0.0176(12) Uani 1.000000 .
O22 O -0.3972(4) 0.8617(4) 0.19993(19) 0.0650(17) Uani 1.000000 .
H22a H -0.3884(4) 0.9197(4) 0.19010(18) 0.098(3) Uiso 1.000000 G
H22b H -0.3838(4) 0.8661(5) 0.24463(19) 0.098(3) Uiso 1.000000 G
O23 O -0.1249(4) 0.9003(4) 0.19910(17) 0.0664(18) Uani 1.000000 G
O24 O 0.5658(4) 0.9091(3) 1.05632(17) 0.0279(10) Uani 1.000000 G
H24c H 0.6039(4) 0.8758(3) 1.02949(17) 0.0419(15) Uiso 1.000000 G
H24d H 0.5852(4) 0.8852(3) 1.09555(17) 0.0419(15) Uiso 1.000000 G
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'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'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'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'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'
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'
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
O7 Co1 O1 73.80(13) . . ?
O10 Co1 O1 92.07(14) . . ?
O10 Co1 O7 161.99(15) . . ?
O13 Co1 O1 81.87(12) . . ?
O13 Co1 O7 93.44(14) . . ?
O13 Co1 O10 73.15(14) . . ?
N7 Co1 O1 168.23(16) . . ?
N7 Co1 O7 98.35(17) . . ?
N7 Co1 O10 93.71(18) . . ?
N7 Co1 O13 90.01(16) . . ?
N8 Co1 O1 90.66(15) . . ?
N8 Co1 O7 96.45(17) . . ?
N8 Co1 O10 94.79(17) . . ?
N8 Co1 O13 165.45(16) . . ?
N8 Co1 N7 99.05(18) . . ?
O1 Co2 Co7 45.13(11) . . ?
O2 Co2 Co7 89.53(12) . . ?
O2 Co2 O1 93.79(15) . . ?
O7 Co2 Co7 90.06(11) . . ?
O7 Co2 O1 85.93(15) . . ?
O7 Co2 O2 179.59(16) . . ?
O8 Co2 Co7 44.23(10) . . ?
O8 Co2 O1 89.36(15) . . ?
O8 Co2 O2 85.45(15) . . ?
O8 Co2 O7 94.25(15) . . ?
N1 Co2 Co7 128.40(14) . . ?
N1 Co2 O1 83.84(17) . . ?
N1 Co2 O2 86.40(18) . . ?
N1 Co2 O7 93.87(18) . . ?
N1 Co2 O8 169.01(17) . . ?
N2 Co2 Co7 126.94(13) . . ?
N2 Co2 O1 168.69(17) . . ?
N2 Co2 O2 94.19(18) . . ?
N2 Co2 O7 86.05(17) . . ?
N2 Co2 O8 83.30(17) . . ?
N2 Co2 N1 104.65(19) . . ?
O8 Co3 O2 72.89(13) . . ?
O16 Co3 O2 93.71(14) . . ?
O16 Co3 O8 81.43(12) . . ?
O19 Co3 O2 160.78(15) . . ?
O19 Co3 O8 91.42(13) . . ?
O19 Co3 O16 72.56(13) . . ?
N9 Co3 O2 97.94(16) . . ?
N9 Co3 O8 89.35(15) . . ?
N9 Co3 O16 162.35(15) . . ?
N9 Co3 O19 92.78(16) . . ?
N10 Co3 O2 95.02(16) . . ?
N10 Co3 O8 164.69(15) . . ?
N10 Co3 O16 90.22(15) . . ?
N10 Co3 O19 98.33(16) . . ?
N10 Co3 N9 101.86(18) . . ?
O16 Co4 Co7 44.98(11) . . ?
O17 Co4 Co7 89.92(12) . . ?
O17 Co4 O16 93.83(16) . . ?
O19 Co4 Co7 88.45(11) . . ?
O19 Co4 O16 85.34(15) . . ?
O19 Co4 O17 178.30(16) . . ?
O20 Co4 Co7 44.35(10) . . ?
O20 Co4 O16 89.32(15) . . ?
O20 Co4 O17 85.03(15) . . ?
O20 Co4 O19 93.47(15) . . ?
N5 Co4 Co7 127.81(13) . . ?
N5 Co4 O16 83.53(17) . . ?
N5 Co4 O17 84.94(17) . . ?
N5 Co4 O19 96.43(17) . . ?
N5 Co4 O20 167.26(17) . . ?
N6 Co4 Co7 126.84(13) . . ?
N6 Co4 O16 167.63(17) . . ?
N6 Co4 O17 95.50(18) . . ?
N6 Co4 O19 85.12(17) . . ?
N6 Co4 O20 83.43(17) . . ?
N6 Co4 N5 105.35(19) . . ?
O15 Co5 O11 73.45(14) . . ?
O17 Co5 O11 93.62(14) . . ?
O17 Co5 O15 164.49(15) . . ?
O20 Co5 O11 80.76(12) . . ?
O20 Co5 O15 95.46(14) . . ?
O20 Co5 O17 73.57(14) . . ?
N11 Co5 O11 162.38(17) . . ?
N11 Co5 O15 91.38(17) . . ?
N11 Co5 O17 99.80(18) . . ?
N11 Co5 O20 92.09(16) . . ?
N12 Co5 O11 90.27(16) . . ?
N12 Co5 O15 93.15(17) . . ?
N12 Co5 O17 95.49(17) . . ?
N12 Co5 O20 165.24(16) . . ?
N12 Co5 N11 99.67(19) . . ?
O10 Co6 Co7 89.55(11) . . ?
O11 Co6 Co7 43.55(11) . . ?
O11 Co6 O10 95.11(16) . . ?
O13 Co6 Co7 44.96(11) . . ?
O13 Co6 O10 85.69(15) . . ?
O13 Co6 O11 88.50(15) . . ?
O15 Co6 Co7 91.78(11) . . ?
O15 Co6 O10 178.43(16) . . ?
O15 Co6 O11 86.42(15) . . ?
O15 Co6 O13 94.66(15) . . ?
N3 Co6 Co7 126.90(13) . . ?
N3 Co6 O10 84.63(17) . . ?
N3 Co6 O11 84.43(17) . . ?
N3 Co6 O13 167.44(17) . . ?
N3 Co6 O15 95.23(17) . . ?
N4 Co6 Co7 128.49(14) . . ?
N4 Co6 O10 93.66(18) . . ?
N4 Co6 O11 167.99(17) . . ?
N4 Co6 O13 84.00(17) . . ?
N4 Co6 O15 84.86(17) . . ?
N4 Co6 N3 104.57(19) . . ?
Co4 Co7 Co2 120.66(3) . . ?
Co6 Co7 Co2 119.60(3) . . ?
Co6 Co7 Co4 119.74(3) . . ?
O1 Co7 Co2 39.77(9) . . ?
O1 Co7 Co4 135.93(10) . . ?
O1 Co7 Co6 93.06(10) . . ?
O8 Co7 Co2 39.54(10) . . ?
O8 Co7 Co4 93.82(10) . . ?
O8 Co7 Co6 135.01(10) . . ?
O8 Co7 O1 79.32(13) . . ?
O11 Co7 Co2 135.44(10) . . ?
O11 Co7 Co4 93.56(10) . . ?
O11 Co7 Co6 38.90(10) . . ?
O11 Co7 O1 95.95(14) . . ?
O11 Co7 O8 172.57(14) . . ?
O13 Co7 Co2 94.04(10) . . ?
O13 Co7 Co4 133.85(10) . . ?
O13 Co7 Co6 39.15(9) . . ?
O13 Co7 O1 90.21(14) . . ?
O13 Co7 O8 96.15(14) . . ?
O13 Co7 O11 78.04(13) . . ?
O16 Co7 Co2 95.44(10) . . ?
O16 Co7 Co4 39.64(10) . . ?
O16 Co7 Co6 133.38(10) . . ?
O16 Co7 O1 96.63(14) . . ?
O16 Co7 O8 91.61(14) . . ?
O16 Co7 O11 94.64(14) . . ?
O16 Co7 O13 170.49(14) . . ?
O20 Co7 Co2 134.65(10) . . ?
O20 Co7 Co4 39.58(10) . . ?
O20 Co7 Co6 93.77(10) . . ?
O20 Co7 O1 173.12(14) . . ?
O20 Co7 O8 95.24(14) . . ?
O20 Co7 O11 89.88(14) . . ?
O20 Co7 O13 94.58(14) . . ?
O20 Co7 O16 79.21(13) . . ?
C26 S1 Na1 87.6(2) . 2_676 ?
O3 Na1 S1 86.85(14) . 2_676 ?
O4 Na1 S1 85.79(15) . 2_676 ?
O4 Na1 O3 87.65(19) . . ?
O5 Na1 S1 106.5(3) . 2_676 ?
O5 Na1 O3 76.5(2) . . ?
O5 Na1 O4 159.0(3) . . ?
O6 Na1 S1 101.16(17) . 2_676 ?
O6 Na1 O3 156.2(2) . . ?
O6 Na1 O4 115.1(2) . . ?
O6 Na1 O5 79.7(2) . . ?
Co2 O1 Co1 94.58(14) . . ?
Co7 O1 Co1 94.19(13) . . ?
Co7 O1 Co2 95.09(14) . . ?
C3 O1 Co1 123.0(3) . . ?
C3 O1 Co2 108.8(3) . . ?
C3 O1 Co7 132.4(3) . . ?
Co3 O2 Co2 106.45(17) . . ?
C1 O2 Co2 110.9(3) . . ?
C1 O2 Co3 134.8(3) . . ?
C4 O3 Na1 115.3(3) . . ?
Co2 O7 Co1 105.69(17) . . ?
C5 O7 Co1 135.3(3) . . ?
C5 O7 Co2 110.7(3) . . ?
Co3 O8 Co2 95.20(14) . . ?
Co7 O8 Co2 96.23(15) . . ?
Co7 O8 Co3 94.31(13) . . ?
C7 O8 Co2 108.6(3) . . ?
C7 O8 Co3 123.8(3) . . ?
C7 O8 Co7 130.6(3) . . ?
Co6 O10 Co1 105.91(17) . . ?
C9 O10 Co1 130.8(3) . . ?
C9 O10 Co6 110.5(3) . . ?
Co6 O11 Co5 95.88(14) . . ?
Co7 O11 Co5 94.62(13) . . ?
Co7 O11 Co6 97.54(15) . . ?
C12 O11 Co5 121.1(3) . . ?
C12 O11 Co6 110.0(3) . . ?
C12 O11 Co7 130.7(3) . . ?
Co6 O13 Co1 95.25(14) . . ?
Co7 O13 Co1 93.70(13) . . ?
Co7 O13 Co6 95.88(15) . . ?
C13 O13 Co1 119.2(3) . . ?
C13 O13 Co6 110.0(3) . . ?
C13 O13 Co7 134.5(3) . . ?
Co6 O15 Co5 104.23(16) . . ?
C15 O15 Co5 131.5(3) . . ?
C15 O15 Co6 110.2(3) . . ?
Co4 O16 Co3 94.63(14) . . ?
Co7 O16 Co3 92.64(13) . . ?
Co7 O16 Co4 95.38(15) . . ?
C17 O16 Co3 123.2(3) . . ?
C17 O16 Co4 109.2(3) . . ?
C17 O16 Co7 133.1(3) . . ?
Co5 O17 Co4 106.62(17) . . ?
C20 O17 Co4 111.6(3) . . ?
C20 O17 Co5 132.9(3) . . ?
Co4 O19 Co3 107.46(16) . . ?
C21 O19 Co3 133.5(3) . . ?
C21 O19 Co4 111.0(3) . . ?
Co5 O20 Co4 94.77(14) . . ?
Co7 O20 Co4 96.07(15) . . ?
Co7 O20 Co5 94.73(13) . . ?
C24 O20 Co4 109.7(3) . . ?
C24 O20 Co5 122.7(3) . . ?
C24 O20 Co7 130.9(3) . . ?
C2 N1 Co2 97.5(3) . . ?
C6 N2 Co2 98.0(3) . . ?
C10 N3 Co6 97.2(3) . . ?
C14 N4 Co6 98.5(3) . . ?
C18 N5 Co4 97.8(3) . . ?
C22 N6 Co4 98.3(3) . . ?
C26 N7 Co1 166.3(5) . . ?
C25 N8 Co1 172.6(5) . . ?
C27 N9 Co3 151.3(4) . . ?
C28 N10 Co3 173.6(5) . . ?
C30 N11 Co5 157.5(5) . . ?
C29 N12 Co5 176.3(4) . . ?
C2 C1 O2 107.7(4) . . ?
C1 C2 N1 104.4(4) . . ?
C3 C2 N1 105.3(4) . . ?
C3 C2 C1 110.5(4) . . ?
C4 C2 N1 110.0(4) . . ?
C4 C2 C1 114.3(5) . . ?
C4 C2 C3 111.8(4) . . ?
C2 C3 O1 109.2(4) . . ?
C2 C4 O3 111.4(4) . . ?
C6 C5 O7 107.8(4) . . ?
C5 C6 N2 104.4(4) . . ?
C7 C6 N2 105.4(4) . . ?
C7 C6 C5 109.7(4) . . ?
C8 C6 N2 111.8(4) . . ?
C8 C6 C5 113.2(5) . . ?
C8 C6 C7 111.8(4) . . ?
C6 C7 O8 109.5(4) . . ?
C6 C8 O9 110.4(5) . . ?
C10 C9 O10 109.4(4) . . ?
C9 C10 N3 104.5(4) . . ?
C11 C10 N3 113.3(4) . . ?
C11 C10 C9 112.5(5) . . ?
C12 C10 N3 105.1(4) . . ?
C12 C10 C9 110.2(5) . . ?
C12 C10 C11 110.8(5) . . ?
C10 C11 O12 110.3(5) . . ?
C10 C12 O11 109.0(4) . . ?
C14 C13 O13 108.8(4) . . ?
C13 C14 N4 104.9(4) . . ?
C15 C14 N4 105.1(4) . . ?
C15 C14 C13 109.4(4) . . ?
C16 C14 N4 112.4(4) . . ?
C16 C14 C13 111.5(4) . . ?
C16 C14 C15 113.1(4) . . ?
C14 C15 O15 108.8(4) . . ?
C14 C16 O14 110.7(5) . . ?
C18 C17 O16 109.8(4) . . ?
C17 C18 N5 104.2(4) . . ?
C19 C18 N5 113.5(5) . . ?
C19 C18 C17 111.9(5) . . ?
C20 C18 N5 104.1(4) . . ?
C20 C18 C17 111.3(5) . . ?
C20 C18 C19 111.4(5) . . ?
O18A C19 O18 111.6(8) . . ?
C18 C19 O18 115.7(7) . . ?
C18 C19 O18A 107.6(6) . . ?
C18 C20 O17 108.3(4) . . ?
C22 C21 O19 108.4(4) . . ?
C21 C22 N6 103.5(4) . . ?
C23 C22 N6 113.2(4) . . ?
C23 C22 C21 112.2(4) . . ?
C24 C22 N6 104.9(4) . . ?
C24 C22 C21 111.3(4) . . ?
C24 C22 C23 111.2(4) . . ?
O21A C23 O21 123.3(7) . . ?
C22 C23 O21 112.0(6) . . ?
C22 C23 O21A 110.9(5) . . ?
C22 C24 O20 109.0(4) . . ?
N8 C25 S2 178.0(6) . . ?
N7 C26 S1 179.6(5) . . ?
N9 C27 S4 179.4(5) . . ?
N10 C28 S3 179.2(5) . . ?
N12 C29 S6 179.3(5) . . ?
N11 C30 S5 179.2(5) . . ?
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
Co1 O1 2.291(4) . ?
Co1 O7 1.994(4) . ?
Co1 O10 2.011(4) . ?
Co1 O13 2.290(4) . ?
Co1 N7 2.067(5) . ?
Co1 N8 2.057(5) . ?
Co2 Co7 2.9643(10) . ?
Co2 O1 1.904(3) . ?
Co2 O2 1.875(4) . ?
Co2 O7 1.887(4) . ?
Co2 O8 1.898(3) . ?
Co2 N1 1.921(4) . ?
Co2 N2 1.925(4) . ?
Co3 O2 2.001(4) . ?
Co3 O8 2.291(4) . ?
Co3 O16 2.318(4) . ?
Co3 O19 1.992(4) . ?
Co3 N9 2.090(5) . ?
Co3 N10 2.058(5) . ?
Co4 Co7 2.9766(10) . ?
Co4 O16 1.907(4) . ?
Co4 O17 1.870(4) . ?
Co4 O19 1.875(4) . ?
Co4 O20 1.907(4) . ?
Co4 N5 1.942(4) . ?
Co4 N6 1.932(4) . ?
Co5 O11 2.283(4) . ?
Co5 O15 2.049(4) . ?
Co5 O17 1.975(4) . ?
Co5 O20 2.269(4) . ?
Co5 N11 2.059(5) . ?
Co5 N12 2.049(5) . ?
Co6 Co7 2.9957(10) . ?
Co6 O10 1.882(4) . ?
Co6 O11 1.898(4) . ?
Co6 O13 1.902(4) . ?
Co6 O15 1.895(4) . ?
Co6 N3 1.943(4) . ?
Co6 N4 1.919(4) . ?
Co7 O1 2.109(4) . ?
Co7 O8 2.080(3) . ?
Co7 O11 2.082(4) . ?
Co7 O13 2.128(4) . ?
Co7 O16 2.113(4) . ?
Co7 O20 2.093(3) . ?
S1 Na1 3.013(4) 2_676 ?
S1 C26 1.628(6) . ?
S2 C25 1.644(6) . ?
S3 C28 1.651(5) . ?
S4 C27 1.632(6) . ?
S5 C30 1.648(6) . ?
S6 C29 1.646(6) . ?
Na1 O3 2.384(5) . ?
Na1 O4 2.474(7) . ?
Na1 O5 2.453(8) . ?
Na1 O6 2.424(6) . ?
O1 C3 1.444(6) . ?
O2 C1 1.421(6) . ?
O3 C4 1.425(7) . ?
O7 C5 1.418(6) . ?
O8 C7 1.444(6) . ?
O9 C8 1.411(7) . ?
O10 C9 1.419(6) . ?
O11 C12 1.436(6) . ?
O12 C11 1.419(8) . ?
O13 C13 1.432(6) . ?
O14 C16 1.433(7) . ?
O15 C15 1.431(6) . ?
O16 C17 1.432(6) . ?
O17 C20 1.409(6) . ?
O18 C19 1.325(12) . ?
O18A C19 1.382(10) . ?
O19 C21 1.418(6) . ?
O20 C24 1.435(6) . ?
O21 C23 1.377(10) . ?
O21A C23 1.353(10) . ?
N1 C2 1.507(7) . ?
N2 C6 1.490(7) . ?
N3 C10 1.510(7) . ?
N4 C14 1.496(7) . ?
N5 C18 1.494(7) . ?
N6 C22 1.492(7) . ?
N7 C26 1.162(7) . ?
N8 C25 1.140(7) . ?
N9 C27 1.169(7) . ?
N10 C28 1.150(7) . ?
N11 C30 1.149(7) . ?
N12 C29 1.162(7) . ?
C1 C2 1.530(7) . ?
C2 C3 1.532(7) . ?
C2 C4 1.534(7) . ?
C5 C6 1.536(8) . ?
C6 C7 1.529(8) . ?
C6 C8 1.526(7) . ?
C9 C10 1.517(8) . ?
C10 C11 1.527(7) . ?
C10 C12 1.539(8) . ?
C13 C14 1.545(7) . ?
C14 C15 1.522(7) . ?
C14 C16 1.526(7) . ?
C17 C18 1.544(8) . ?
C18 C19 1.523(8) . ?
C18 C20 1.513(8) . ?
C21 C22 1.516(7) . ?
C22 C23 1.540(7) . ?
C22 C24 1.544(7) . ?
