#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501016.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_4501016
loop_
_publ_author_name
'Kim, Kihwan'
'Park, Sunhong'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Thiacalix[4]arene-Based Three-Dimensional Coordination Polymers
 Incorporating Neutral Bridging Coligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4059
_journal_paper_doi               10.1021/cg2006315
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
;
c132 H136 Co3 N8 Na2 O30 S8, 4(C3 H7 N O), 4(H2 O)
;
_chemical_formula_sum            'C144 H172 Co3 N12 Na2 O38 S8'
_chemical_formula_weight         3158.19
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.1040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7259(2)
_cell_length_b                   36.7932(6)
_cell_length_c                   20.4626(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.22
_cell_volume                     8603.8(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            84184
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.8861
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3310
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.694
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         21444
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1464P)²+6.1834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2547
_reflns_number_gt                13414
_reflns_number_total             21444
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2006315_si_001.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4501016
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
Co1 Co 1.0000 0.0000 0.0000 0.0441(2) Uani 1 2 d S . .
Co2 Co 0.75162(4) -0.210688(14) 0.67109(3) 0.03318(14) Uani 1 1 d . . .
Na1 Na 0.98520(15) 0.15389(4) 0.01926(9) 0.0507(4) Uani 1 1 d . . .
S1 S 0.58509(8) 0.13994(3) -0.10682(5) 0.0404(2) Uani 1 1 d . . .
S2 S 0.80816(9) 0.24292(3) 0.10617(5) 0.0363(2) Uani 1 1 d . . .
S3 S 1.14528(8) 0.25788(3) 0.00509(5) 0.0358(2) Uani 1 1 d . . .
S4 S 0.91092(8) 0.15733(3) -0.21360(5) 0.0385(2) Uani 1 1 d . . .
O1 O 0.8292(2) 0.13544(7) -0.10038(13) 0.0360(6) Uani 1 1 d . . .
O2 O 0.8889(3) 0.04210(8) -0.05975(16) 0.0491(7) Uani 1 1 d . . .
O3 O 0.9750(3) 0.09216(8) 0.00226(16) 0.0502(7) Uani 1 1 d . . .
O4 O 0.6533(2) 0.21723(7) -0.04509(14) 0.0355(6) Uani 1 1 d . . .
O5 O 0.3688(3) 0.25266(9) -0.13747(18) 0.0550(8) Uani 1 1 d . . .
O6 O 0.5378(3) 0.27942(9) -0.1165(2) 0.0616(9) Uani 1 1 d . . .
O7 O 1.0109(2) 0.21607(6) 0.07403(13) 0.0328(5) Uani 1 1 d . . .
O8 O 1.2205(2) 0.18108(8) 0.24405(14) 0.0464(7) Uani 1 1 d . . .
O9 O 1.1288(3) 0.15629(8) 0.13461(16) 0.0579(9) Uani 1 1 d . . .
O10 O 0.9441(2) 0.23082(7) -0.12986(13) 0.0334(5) Uani 1 1 d . . .
O11 O 1.1211(2) 0.25715(8) -0.17839(16) 0.0445(7) Uani 1 1 d . . .
O12 O 1.0135(3) 0.30603(9) -0.19261(18) 0.0577(8) Uani 1 1 d . . .
O1W O 1.1031(3) 0.03618(9) 0.08211(18) 0.0635(9) Uani 1 1 d . . .
H1WA H 1.0744 0.0600 0.0623 0.070(16) Uiso 1 1 d R . .
H1WB H 1.1384 0.0289 0.1316 0.12(2) Uiso 1 1 d R . .
C1 C 0.7488(3) 0.15612(10) -0.15713(18) 0.0314(7) Uani 1 1 d . . .
C2 C 0.7803(3) 0.17062(10) -0.20892(19) 0.0327(8) Uani 1 1 d . . .
C3 C 0.7027(3) 0.19386(11) -0.26228(19) 0.0352(8) Uani 1 1 d . . .
H3B H 0.7241 0.2034 -0.2979 0.042 Uiso 1 1 calc R . .
C4 C 0.5947(3) 0.20352(11) -0.26507(19) 0.0362(8) Uani 1 1 d . . .
C5 C 0.5641(3) 0.18718(11) -0.2146(2) 0.0374(8) Uani 1 1 d . . .
H5A H 0.4898 0.1924 -0.2163 0.045 Uiso 1 1 calc R . .
C6 C 0.6392(3) 0.16349(10) -0.16172(18) 0.0337(8) Uani 1 1 d . . .
C7 C 0.7033(3) 0.18925(10) 0.00414(19) 0.0326(8) Uani 1 1 d . . .
C8 C 0.6811(3) 0.15309(11) -0.01657(19) 0.0350(8) Uani 1 1 d . . .
C9 C 0.7273(4) 0.12577(11) 0.0354(2) 0.0399(9) Uani 1 1 d . . .
H15A H 0.7109 0.1011 0.0205 0.048 Uiso 1 1 calc R . .
C10 C 0.7967(4) 0.13344(11) 0.1083(2) 0.0414(9) Uani 1 1 d . A .
C11 C 0.8239(3) 0.16990(11) 0.1273(2) 0.0374(8) Uani 1 1 d . . .
H17A H 0.8746 0.1760 0.1763 0.045 Uiso 1 1 calc R . .
C12 C 0.7786(3) 0.19739(10) 0.0763(2) 0.0336(8) Uani 1 1 d . . .
C13 C 0.9635(3) 0.24941(9) 0.04446(19) 0.0307(7) Uani 1 1 d . . .
C14 C 0.8654(3) 0.26306(10) 0.04963(19) 0.0329(7) Uani 1 1 d . . .
C15 C 0.8151(3) 0.29586(11) 0.0158(2) 0.0379(8) Uani 1 1 d . . .
H27A H 0.7472 0.3046 0.0190 0.045 Uiso 1 1 calc R . .
C16 C 0.8620(3) 0.31590(11) -0.0223(2) 0.0399(9) Uani 1 1 d . . .
C17 C 0.9595(3) 0.30155(11) -0.0274(2) 0.0401(9) Uani 1 1 d . . .
H29A H 0.9917 0.3144 -0.0546 0.048 Uiso 1 1 calc R . .
C18 C 1.0104(3) 0.26951(10) 0.00566(19) 0.0329(8) Uani 1 1 d . . .
C19 C 1.0319(3) 0.20577(10) -0.10014(19) 0.0303(7) Uani 1 1 d . . .
C20 C 1.1260(3) 0.21420(9) -0.03385(19) 0.0296(7) Uani 1 1 d . . .
C21 C 1.2159(3) 0.18938(10) -0.0002(2) 0.0331(8) Uani 1 1 d . . .
H39A H 1.2794 0.1958 0.0448 0.040 Uiso 1 1 calc R . .
C22 C 1.2163(3) 0.15539(10) -0.0300(2) 0.0344(8) Uani 1 1 d . . .
C23 C 1.1168(3) 0.14654(10) -0.0944(2) 0.0366(8) Uani 1 1 d . . .
H41A H 1.1115 0.1230 -0.1148 0.044 Uiso 1 1 calc R . .
C24 C 1.0258(3) 0.17105(10) -0.12921(19) 0.0325(8) Uani 1 1 d . . .
C25 C 0.8166(4) 0.09703(11) -0.1156(2) 0.0425(9) Uani 1 1 d . . .
H7A H 0.8309 0.0919 -0.1585 0.051 Uiso 1 1 calc R . .
H7B H 0.7357 0.0894 -0.1272 0.051 Uiso 1 1 calc R . .
C26 C 0.9007(3) 0.07595(11) -0.0519(2) 0.0393(9) Uani 1 1 d . . .
C27 C 0.5355(3) 0.22361(13) -0.0571(2) 0.0467(10) Uani 1 1 d . . .
H19A H 0.5343 0.2286 -0.0099 0.056 Uiso 1 1 calc R . .
H19B H 0.4886 0.2014 -0.0779 0.056 Uiso 1 1 calc R . .
C28 C 0.4799(3) 0.25526(12) -0.1082(2) 0.0433(9) Uani 1 1 d . . .
C29 C 1.0951(3) 0.21862(11) 0.14981(19) 0.0367(8) Uani 1 1 d . . .
H31A H 1.0555 0.2270 0.1793 0.044 Uiso 1 1 calc R . .
H31B H 1.1564 0.2365 0.1552 0.044 Uiso 1 1 calc R . .
C30 C 1.1500(3) 0.18208(12) 0.1764(2) 0.0414(9) Uani 1 1 d . . .
C31 C 0.9268(3) 0.24855(12) -0.1965(2) 0.0412(9) Uani 1 1 d . . .
H43A H 0.8543 0.2632 -0.2142 0.049 Uiso 1 1 calc R . .
H43B H 0.9160 0.2298 -0.2336 0.049 Uiso 1 1 calc R . .
C32 C 1.0272(3) 0.27295(11) -0.18834(19) 0.0362(8) Uani 1 1 d . . .
C33 C 0.5184(3) 0.23279(13) -0.3187(2) 0.0458(10) Uani 1 1 d . . .
C34 C 0.4056(4) 0.23930(18) -0.3121(3) 0.0717(16) Uani 1 1 d . . .
H10A H 0.3599 0.2168 -0.3233 0.108 Uiso 1 1 calc R . .
H10B H 0.3601 0.2583 -0.3465 0.108 Uiso 1 1 calc R . .
H10C H 0.4240 0.2470 -0.2624 0.108 Uiso 1 1 calc R . .
C35 C 0.4895(4) 0.22211(18) -0.3962(2) 0.0690(15) Uani 1 1 d . . .
H11A H 0.4460 0.1992 -0.4081 0.103 Uiso 1 1 calc R . .
H11B H 0.5622 0.2191 -0.4012 0.103 Uiso 1 1 calc R . .
H11C H 0.4417 0.2411 -0.4295 0.103 Uiso 1 1 calc R . .
C36 C 0.5883(5) 0.26792(15) -0.3020(3) 0.0775(17) Uani 1 1 d . . .
H12A H 0.5412 0.2870 -0.3357 0.116 Uiso 1 1 calc R . .
H12B H 0.6600 0.2641 -0.3078 0.116 Uiso 1 1 calc R . .
H12C H 0.6088 0.2754 -0.2519 0.116 Uiso 1 1 calc R . .
C37 C 0.8433(5) 0.10322(12) 0.1654(2) 0.0547(12) Uani 1 1 d . . .
C38 C 0.9139(9) 0.0757(2) 0.1440(4) 0.059(2) Uani 0.663(11) 1 d P A 1
H22A H 0.9853 0.0874 0.1472 0.089 Uiso 0.663(11) 1 calc PR A 1
H22B H 0.8665 0.0674 0.0941 0.089 Uiso 0.663(11) 1 calc PR A 1
H22C H 0.9350 0.0549 0.1772 0.089 Uiso 0.663(11) 1 calc PR A 1
C38' C 0.819(2) 0.0692(4) 0.1381(9) 0.076(7) Uani 0.337(11) 1 d P A 2
H22D H 0.8800 0.0614 0.1239 0.114 Uiso 0.337(11) 1 calc PR A 2
H22E H 0.7430 0.0689 0.0954 0.114 Uiso 0.337(11) 1 calc PR A 2
H22F H 0.8178 0.0527 0.1752 0.114 Uiso 0.337(11) 1 calc PR A 2
C39 C 0.7298(8) 0.0802(2) 0.1599(5) 0.082(3) Uani 0.663(11) 1 d P A 1
H23A H 0.6582 0.0911 0.1226 0.122 Uiso 0.663(11) 1 calc PR A 1
H23B H 0.7271 0.0807 0.2070 0.122 Uiso 0.663(11) 1 calc PR A 1
H23C H 0.7360 0.0550 0.1466 0.122 Uiso 0.663(11) 1 calc PR A 1
C39' C 0.8114(18) 0.1147(5) 0.2243(8) 0.064(5) Uani 0.337(11) 1 d P A 2
H23D H 0.7271 0.1116 0.2078 0.096 Uiso 0.337(11) 1 calc PR A 2
H23E H 0.8322 0.1403 0.2362 0.096 Uiso 0.337(11) 1 calc PR A 2
H23F H 0.8541 0.0997 0.2677 0.096 Uiso 0.337(11) 1 calc PR A 2
C40 C 0.9087(13) 0.1149(2) 0.2402(4) 0.088(4) Uani 0.663(11) 1 d P A 1
H40C H 0.8553 0.1178 0.2627 0.131 Uiso 0.663(11) 1 calc PR A 1
H40D H 0.9468 0.1382 0.2413 0.131 Uiso 0.663(11) 1 calc PR A 1
H40E H 0.9682 0.0967 0.2671 0.131 Uiso 0.663(11) 1 calc PR A 1
C40' C 0.9884(14) 0.1094(5) 0.2025(10) 0.080(6) Uani 0.337(11) 1 d P A 2
H24D H 1.0062 0.1310 0.1810 0.120 Uiso 0.337(11) 1 calc PR A 2
H24E H 1.0256 0.0881 0.1929 0.120 Uiso 0.337(11) 1 calc PR A 2
H24F H 1.0184 0.1129 0.2551 0.120 Uiso 0.337(11) 1 calc PR A 2
C41 C 0.8067(4) 0.35123(12) -0.0629(3) 0.0536(12) Uani 1 1 d . . .
C42 C 0.7192(5) 0.36619(14) -0.0380(4) 0.0721(16) Uani 1 1 d . . .
H34A H 0.7600 0.3728 0.0136 0.108 Uiso 1 1 calc R . .
H34B H 0.6600 0.3477 -0.0448 0.108 Uiso 1 1 calc R . .
H34C H 0.6813 0.3878 -0.0668 0.108 Uiso 1 1 calc R . .
C43 C 0.7426(6) 0.34196(18) -0.1437(3) 0.090(2) Uani 1 1 d . . .
H35A H 0.7984 0.3321 -0.1602 0.135 Uiso 1 1 calc R . .
H35B H 0.7063 0.3640 -0.1714 0.135 Uiso 1 1 calc R . .
H35C H 0.6819 0.3238 -0.1513 0.135 Uiso 1 1 calc R . .
C44 C 0.8991(5) 0.37944(15) -0.0517(4) 0.093(2) Uani 1 1 d . . .
H36A H 0.9415 0.3852 0.0002 0.140 Uiso 1 1 calc R . .
H36B H 0.8618 0.4015 -0.0788 0.140 Uiso 1 1 calc R . .
H36C H 0.9539 0.3700 -0.0693 0.140 Uiso 1 1 calc R . .
C45 C 1.3155(3) 0.12801(11) 0.0087(2) 0.0417(9) Uani 1 1 d . . .
C46 C 1.3577(4) 0.11317(13) -0.0453(3) 0.0576(12) Uani 1 1 d . . .
H46A H 1.3881 0.1332 -0.0637 0.086 Uiso 1 1 calc R . .
H46B H 1.2922 0.1015 -0.0861 0.086 Uiso 1 1 calc R . .
H46C H 1.4199 0.0953 -0.0209 0.086 Uiso 1 1 calc R . .
C47 C 1.4186(4) 0.14473(14) 0.0723(3) 0.0715(16) Uani 1 1 d . . .
H47A H 1.4498 0.1649 0.0550 0.107 Uiso 1 1 calc R . .
H47B H 1.4796 0.1263 0.0950 0.107 Uiso 1 1 calc R . .
H47C H 1.3931 0.1538 0.1080 0.107 Uiso 1 1 calc R . .
C48 C 1.2667(4) 0.09676(13) 0.0368(3) 0.0598(12) Uani 1 1 d . . .
H48A H 1.3285 0.0788 0.0614 0.090 Uiso 1 1 calc R . .
H48B H 1.2015 0.0852 -0.0043 0.090 Uiso 1 1 calc R . .
H48C H 1.2390 0.1063 0.0711 0.090 Uiso 1 1 calc R . .
N1 N 0.8946(3) -0.01067(9) 0.05468(19) 0.0462(8) Uani 1 1 d . . .
N2 N 0.6911(4) -0.03460(10) 0.1635(2) 0.0542(9) Uani 1 1 d . . .
H2A H 0.7267 -0.0487 0.2017 0.065 Uiso 1 1 calc R . .
N3 N 0.5654(4) -0.10379(14) 0.4099(3) 0.0822(16) Uani 1 1 d . . .
H3A H 0.5024 -0.0918 0.4048 0.099 Uiso 1 1 calc R . .
N4 N 0.6999(3) -0.17335(10) 0.58966(19) 0.0464(8) Uani 1 1 d . . .
C49 C 0.7059(4) -0.01089(12) 0.0549(2) 0.0497(10) Uani 1 1 d . . .
H50A H 0.6247 -0.0056 0.0297 0.060 Uiso 1 1 calc R . .
C50 C 0.7797(4) -0.00426(11) 0.0236(2) 0.0477(10) Uani 1 1 d . . .
H51A H 0.7463 0.0057 -0.0241 0.057 Uiso 1 1 calc R . .
C51 C 0.9390(4) -0.02476(12) 0.1224(2) 0.0503(11) Uani 1 1 d . . .
H52A H 1.0208 -0.0294 0.1465 0.060 Uiso 1 1 calc R . .
C52 C 0.8743(4) -0.03271(12) 0.1578(2) 0.0520(11) Uani 1 1 d . . .
H53A H 0.9104 -0.0431 0.2051 0.062 Uiso 1 1 calc R . .
C53 C 0.7537(4) -0.02566(12) 0.1251(2) 0.0502(10) Uani 1 1 d . . .
C54 C 0.5800(5) -0.02391(15) 0.1484(3) 0.0631(13) Uani 1 1 d . . .
C55 C 0.5312(4) -0.03629(13) 0.1992(2) 0.0553(12) Uani 1 1 d . . .
C56 C 0.4254(4) -0.02210(13) 0.1898(2) 0.0551(11) Uani 1 1 d . . .
H56A H 0.3859 -0.0053 0.1514 0.066 Uiso 1 1 calc R . .
C57 C 0.3760(5) -0.03167(15) 0.2348(3) 0.0632(13) Uani 1 1 d . . .
H57A H 0.3039 -0.0211 0.2282 0.076 Uiso 1 1 calc R . .
C58 C 0.4300(5) -0.05641(16) 0.2891(3) 0.0659(14) Uani 1 1 d . . .
H58A H 0.3946 -0.0635 0.3195 0.079 Uiso 1 1 calc R . .
C59 C 0.5385(5) -0.07137(15) 0.3000(3) 0.0672(14) Uani 1 1 d . . .
C60 C 0.5864(5) -0.06133(14) 0.2547(3) 0.0642(14) Uani 1 1 d . . .
H60A H 0.6588 -0.0717 0.2612 0.077 Uiso 1 1 calc R . .
C61 C 0.6035(6) -0.09758(19) 0.3589(4) 0.088(2) Uani 1 1 d . . .
C62 C 0.6141(5) -0.12691(16) 0.4696(3) 0.0714(16) Uani 1 1 d . . .
C63 C 0.7268(5) -0.14010(16) 0.4983(3) 0.0694(16) Uani 1 1 d . . .
H63A H 0.7773 -0.1338 0.4769 0.083 Uiso 1 1 calc R . .
C64 C 0.7653(4) -0.16240(14) 0.5580(3) 0.0577(12) Uani 1 1 d . . .
H64A H 0.8442 -0.1705 0.5780 0.069 Uiso 1 1 calc R . .
C65 C 0.5891(4) -0.16040(15) 0.5608(3) 0.0649(15) Uani 1 1 d . . .
H65A H 0.5394 -0.1679 0.5819 0.078 Uiso 1 1 calc R . .
C66 C 0.5448(5) -0.13704(18) 0.5027(3) 0.0816(19) Uani 1 1 d . . .
H66A H 0.4673 -0.1279 0.4855 0.098 Uiso 1 1 calc R . .
O13 O 0.5252(4) -0.00313(14) 0.0980(2) 0.1038(17) Uani 1 1 d . . .
O14 O 0.6924(5) -0.11265(15) 0.3618(3) 0.1144(15) Uani 1 1 d U . .
N5 N 0.8487(4) 0.84795(11) 0.2761(2) 0.0605(11) Uani 1 1 d . . .
O15 O 0.8415(4) 0.90995(11) 0.2653(3) 0.0867(13) Uani 1 1 d . . .
C67A C 0.8006(10) 0.8791(3) 0.2445(6) 0.068(3) Uani 0.571(12) 1 d P B 1
H40A H 0.7281 0.8777 0.2021 0.082 Uiso 0.571(12) 1 calc PR B 1
C68A C 0.7957(14) 0.8129(3) 0.2355(9) 0.100(5) Uani 0.571(12) 1 d P B 1
H41B H 0.7262 0.8185 0.1904 0.149 Uiso 0.571(12) 1 calc PR B 1
H41C H 0.7735 0.7972 0.2662 0.149 Uiso 0.571(12) 1 calc PR B 1
H41D H 0.8533 0.8003 0.2240 0.149 Uiso 0.571(12) 1 calc PR B 1
C69A C 0.9396(15) 0.8434(6) 0.3446(9) 0.146(8) Uani 0.571(12) 1 d P B 1
H42A H 0.9687 0.8673 0.3664 0.219 Uiso 0.571(12) 1 calc PR B 1
H42B H 1.0030 0.8298 0.3409 0.219 Uiso 0.571(12) 1 calc PR B 1
H42C H 0.9118 0.8299 0.3752 0.219 Uiso 0.571(12) 1 calc PR B 1
C67B C 0.8997(11) 0.8826(4) 0.2926(7) 0.061(4) Uani 0.429(12) 1 d P B 2
H40B H 0.9802 0.8850 0.3253 0.073 Uiso 0.429(12) 1 calc PR B 2
C68B C 0.7321(16) 0.8436(7) 0.2257(11) 0.133(11) Uani 0.429(12) 1 d P B 2
H41E H 0.6894 0.8663 0.2222 0.200 Uiso 0.429(12) 1 calc PR B 2
H41F H 0.6968 0.8239 0.2415 0.200 Uiso 0.429(12) 1 calc PR B 2
H41G H 0.7282 0.8377 0.1780 0.200 Uiso 0.429(12) 1 calc PR B 2
C69B C 0.9157(19) 0.8169(4) 0.3156(11) 0.094(6) Uani 0.429(12) 1 d P B 2
H42D H 0.9822 0.8251 0.3602 0.141 Uiso 0.429(12) 1 calc PR B 2
H42E H 0.9445 0.8036 0.2852 0.141 Uiso 0.429(12) 1 calc PR B 2
H42F H 0.8659 0.8008 0.3283 0.141 Uiso 0.429(12) 1 calc PR B 2
N6 N 0.1901(14) 0.9415(4) 0.3895(9) 0.126(5) Uani 0.50 1 d P . .
O16 O 0.3794(6) 0.9326(2) 0.4311(4) 0.069(2) Uani 0.50 1 d P . .
C70 C 0.3109(17) 0.9417(5) 0.4339(10) 0.115(5) Uani 0.50 1 d PU . .
H70A H 0.3300 0.9540 0.4785 0.138 Uiso 0.50 1 calc PR . .
C71 C 0.092(2) 0.9581(7) 0.3899(14) 0.177(9) Uani 0.50 1 d PU . .
H71A H 0.0220 0.9497 0.3478 0.265 Uiso 0.50 1 calc PR . .
H71B H 0.0995 0.9845 0.3874 0.265 Uiso 0.50 1 calc PR . .
H71C H 0.0869 0.9516 0.4348 0.265 Uiso 0.50 1 calc PR . .
C72 C 0.148(2) 0.9268(7) 0.3187(15) 0.186(10) Uani 0.50 1 d PU . .
H72A H 0.0627 0.9281 0.2943 0.279 Uiso 0.50 1 calc PR . .
H72B H 0.1729 0.9013 0.3218 0.279 Uiso 0.50 1 calc PR . .
H72C H 0.1805 0.9406 0.2907 0.279 Uiso 0.50 1 calc PR . .
O2W O 0.1843(10) 0.0308(3) 0.2280(6) 0.124(4) Uani 0.50 1 d PU C 1
N7 N 0.4179(10) 0.0944(3) 0.2529(8) 0.142(7) Uani 0.50 1 d P D 2
O17 O 0.2920(12) 0.0515(4) 0.1945(8) 0.145(4) Uani 0.50 1 d PU D 2
C73 C 0.3014(13) 0.0828(4) 0.2217(8) 0.097(4) Uani 0.50 1 d PU D 2
H73A H 0.2379 0.0967 0.2210 0.117 Uiso 0.50 1 calc PR D 2
C74 C 0.4461(10) 0.1311(4) 0.2615(6) 0.082(4) Uani 0.50 1 d P D 2
H74A H 0.3772 0.1452 0.2556 0.123 Uiso 0.50 1 calc PR D 2
H74B H 0.4714 0.1387 0.2247 0.123 Uiso 0.50 1 calc PR D 2
H74C H 0.5096 0.1353 0.3101 0.123 Uiso 0.50 1 calc PR D 2
C75 C 0.5243(13) 0.0707(4) 0.2607(9) 0.108(5) Uani 0.50 1 d PU D 2
H75A H 0.5965 0.0848 0.2848 0.162 Uiso 0.50 1 calc PR D 2
H75B H 0.5144 0.0632 0.2123 0.162 Uiso 0.50 1 calc PR D 2
H75C H 0.5288 0.0490 0.2898 0.162 Uiso 0.50 1 calc PR D 2
O3W O 0.204(3) 0.0707(10) 0.3247(19) 0.364(16) Uani 0.50 1 d PU E 2
O4W O 0.784(3) 0.9984(10) 0.3945(19) 0.333(16) Uani 0.50 1 d PU F 1
O5W O 0.875(3) 0.9695(11) 0.423(2) 0.375(18) Uani 0.50 1 d PU G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O2 180.00(10) . 3_755
O2 Co1 O1W 88.74(12) . 3_755
O2 Co1 O1W 91.26(12) 3_755 3_755
O2 Co1 O1W 91.26(12) . .
O2 Co1 O1W 88.74(12) 3_755 .
O1W Co1 O1W 179.998(1) 3_755 .
O2 Co1 N1 88.66(13) . 3_755
O2 Co1 N1 91.34(13) 3_755 3_755
O1W Co1 N1 90.72(14) 3_755 3_755
O1W Co1 N1 89.28(14) . 3_755
O2 Co1 N1 91.34(13) . .
O2 Co1 N1 88.66(13) 3_755 .
O1W Co1 N1 89.28(14) 3_755 .
O1W Co1 N1 90.72(14) . .
N1 Co1 N1 180.00(11) 3_755 .
O5 Co2 O8 120.96(14) 2_645 3_756
O5 Co2 O11 96.04(13) 2_645 2_745
O8 Co2 O11 116.78(12) 3_756 2_745
O5 Co2 N4 105.10(15) 2_645 .
O8 Co2 N4 102.67(14) 3_756 .
O11 Co2 N4 115.46(13) 2_745 .
O9 Na1 O3 99.36(12) . .
O9 Na1 O1 166.15(13) . .
O3 Na1 O1 67.09(10) . .
O9 Na1 O7 67.12(10) . .
O3 Na1 O7 163.78(12) . .
O1 Na1 O7 125.69(10) . .
C8 S1 C6 104.11(17) . .
C12 S2 C14 104.82(17) . .
C20 S3 C18 106.29(16) . .
C2 S4 C24 105.03(16) . .
C1 O1 C25 112.7(3) . .
C1 O1 Na1 130.7(2) . .
C25 O1 Na1 116.6(2) . .
C26 O2 Co1 130.3(3) . .
C26 O3 Na1 125.4(3) . .
C7 O4 C27 111.0(3) . .
C28 O5 Co2 131.2(3) . 2_655
C13 O7 C29 112.7(3) . .
C13 O7 Na1 131.9(2) . .
C29 O7 Na1 115.3(2) . .
C30 O8 Co2 135.8(3) . 3_756
C30 O9 Na1 125.9(3) . .
C19 O10 C31 118.8(3) . .
C32 O11 Co2 115.2(3) . 2_755
C6 C1 O1 120.9(3) . .
C6 C1 C2 119.5(3) . .
O1 C1 C2 119.6(3) . .
C1 C2 C3 119.2(3) . .
C1 C2 S4 121.7(3) . .
C3 C2 S4 118.9(3) . .
C2 C3 C4 122.2(3) . .
C5 C4 C3 116.8(3) . .
C5 C4 C33 122.5(3) . .
C3 C4 C33 120.5(3) . .
C4 C5 C6 121.9(3) . .
C1 C6 C5 120.2(3) . .
C1 C6 S1 121.4(3) . .
C5 C6 S1 118.2(3) . .
O4 C7 C8 121.6(3) . .
O4 C7 C12 119.5(3) . .
C8 C7 C12 118.8(3) . .
C7 C8 C9 119.9(3) . .
C7 C8 S1 122.3(3) . .
C9 C8 S1 117.7(3) . .
C10 C9 C8 122.0(4) . .
C9 C10 C11 117.2(4) . .
C9 C10 C37 121.5(4) . .
C11 C10 C37 121.4(4) . .
C12 C11 C10 121.5(4) . .
C11 C12 C7 120.4(4) . .
C11 C12 S2 118.5(3) . .
C7 C12 S2 120.9(3) . .
O7 C13 C14 121.3(3) . .
O7 C13 C18 120.3(3) . .
C14 C13 C18 118.3(3) . .
C13 C14 C15 120.3(3) . .
C13 C14 S2 122.5(3) . .
C15 C14 S2 116.9(3) . .
C16 C15 C14 121.4(3) . .
C15 C16 C17 117.3(3) . .
C15 C16 C41 123.1(3) . .
C17 C16 C41 119.5(3) . .
C18 C17 C16 122.2(3) . .
C17 C18 C13 120.5(3) . .
C17 C18 S3 116.9(3) . .
C13 C18 S3 122.2(3) . .
O10 C19 C20 117.9(3) . .
O10 C19 C24 123.1(3) . .
C20 C19 C24 118.7(3) . .
C21 C20 C19 120.3(3) . .
C21 C20 S3 117.1(3) . .
C19 C20 S3 122.1(3) . .
C20 C21 C22 122.4(3) . .
C21 C22 C23 116.3(3) . .
C21 C22 C45 121.6(3) . .
C23 C22 C45 121.9(3) . .
C24 C23 C22 122.2(3) . .
C23 C24 C19 119.8(3) . .
C23 C24 S4 117.2(3) . .
C19 C24 S4 122.8(3) . .
O1 C25 C26 110.7(3) . .
O3 C26 O2 126.1(4) . .
O3 C26 C25 120.0(4) . .
O2 C26 C25 113.9(4) . .
O4 C27 C28 112.4(3) . .
O6 C28 O5 127.3(4) . .
O6 C28 C27 122.1(4) . .
O5 C28 C27 110.5(4) . .
O7 C29 C30 109.7(3) . .
O9 C30 O8 124.6(4) . .
O9 C30 C29 121.1(4) . .
O8 C30 C29 114.3(3) . .
O10 C31 C32 113.4(3) . .
O12 C32 O11 124.3(4) . .
O12 C32 C31 119.7(4) . .
O11 C32 C31 116.0(4) . .
C35 C33 C34 109.3(4) . .
C35 C33 C36 107.7(4) . .
C34 C33 C36 109.2(5) . .
C35 C33 C4 110.6(4) . .
C34 C33 C4 111.8(3) . .
C36 C33 C4 108.2(3) . .
C38' C37 C40 129.3(8) . .
C38' C37 C39' 120.4(12) . .
C40 C37 C39' 45.3(7) . .
C38' C37 C10 114.6(8) . .
C40 C37 C10 116.1(5) . .
C39' C37 C10 105.0(7) . .
C38' C37 C38 47.6(10) . .
C40 C37 C38 111.1(7) . .
C39' C37 C38 144.7(7) . .
C10 C37 C38 109.8(4) . .
C38' C37 C39 57.3(11) . .
C40 C37 C39 107.9(7) . .
C39' C37 C39 69.9(9) . .
C10 C37 C39 106.8(4) . .
C38 C37 C39 104.4(6) . .
C38' C37 C40' 108.5(13) . .
C40 C37 C40' 58.3(9) . .
C39' C37 C40' 103.5(11) . .
C10 C37 C40' 103.0(6) . .
C38 C37 C40' 63.4(8) . .
C39 C37 C40' 150.1(7) . .
C44 C41 C42 109.7(5) . .
C44 C41 C43 109.1(5) . .
C42 C41 C43 108.9(5) . .
C44 C41 C16 111.0(4) . .
C42 C41 C16 110.8(4) . .
C43 C41 C16 107.2(4) . .
C47 C45 C46 108.7(4) . .
C47 C45 C48 108.8(4) . .
C46 C45 C48 109.4(4) . .
C47 C45 C22 112.4(3) . .
C46 C45 C22 109.5(4) . .
C48 C45 C22 107.9(3) . .
C50 N1 C51 115.7(4) . .
C50 N1 Co1 121.9(3) . .
C51 N1 Co1 122.3(3) . .
C54 N2 C53 127.0(4) . .
C61 N3 C62 127.6(4) . .
C64 N4 C65 116.0(4) . .
C64 N4 Co2 124.1(3) . .
C65 N4 Co2 119.7(3) . .
C50 C49 C53 118.1(4) . .
N1 C50 C49 125.3(4) . .
C52 C51 N1 123.9(4) . .
C51 C52 C53 120.2(4) . .
N2 C53 C49 125.2(4) . .
N2 C53 C52 117.9(4) . .
C49 C53 C52 116.9(4) . .
O13 C54 N2 121.2(5) . .
O13 C54 C55 121.2(5) . .
N2 C54 C55 117.4(4) . .
C56 C55 C60 118.6(4) . .
C56 C55 C54 117.8(4) . .
C60 C55 C54 123.6(5) . .
C57 C56 C55 121.3(4) . .
C58 C57 C56 120.2(5) . .
C57 C58 C59 119.7(5) . .
C60 C59 C58 119.1(5) . .
C60 C59 C61 118.2(5) . .
C58 C59 C61 122.7(5) . .
C59 C60 C55 121.2(5) . .
O14 C61 N3 121.2(5) . .
O14 C61 C59 120.2(5) . .
N3 C61 C59 118.6(5) . .
C63 C62 C66 117.8(5) . .
C63 C62 N3 124.6(4) . .
C66 C62 N3 117.6(4) . .
C64 C63 C62 119.2(4) . .
N4 C64 C63 124.3(4) . .
N4 C65 C66 123.5(4) . .
C65 C66 C62 119.2(5) . .
C67A N5 C69A 126.9(12) . .
C67A N5 C68B 68.0(11) . .
C69A N5 C68B 151.8(12) . .
C67A N5 C67B 52.9(7) . .
C69A N5 C67B 76.9(11) . .
C68B N5 C67B 120.7(11) . .
C67A N5 C69B 172.1(11) . .
C69A N5 C69B 46.4(10) . .
C68B N5 C69B 119.9(12) . .
C67B N5 C69B 119.3(11) . .
C67A N5 C68A 118.0(9) . .
C69A N5 C68A 115.0(11) . .
C68B N5 C68A 55.2(11) . .
C67B N5 C68A 161.7(8) . .
C69B N5 C68A 69.1(10) . .
C67B O15 C67A 59.1(7) . .
O15 C67A N5 126.1(10) . .
O15 C67B N5 120.8(10) . .
C71 N6 C70 136.5(17) . .
C71 N6 C72 103.9(18) . .
C70 N6 C72 118.4(18) . .
O16 C70 N6 137(2) . .
C74 N7 C73 121.2(11) . .
C74 N7 C75 111.6(12) . .
C73 N7 C75 125.0(11) . .
O17 C73 N7 110.9(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.091(3) .
Co1 O2 2.091(3) 3_755
Co1 O1W 2.092(3) 3_755
Co1 O1W 2.092(3) .
Co1 N1 2.127(4) 3_755
Co1 N1 2.127(4) .
Co2 O5 1.926(3) 2_645
Co2 O8 1.946(3) 3_756
Co2 O11 1.958(3) 2_745
Co2 N4 2.033(3) .
Na1 O9 2.263(3) .
Na1 O3 2.293(3) .
Na1 O1 2.474(3) .
Na1 O7 2.505(3) .
S1 C8 1.775(4) .
S1 C6 1.780(3) .
S2 C12 1.766(4) .
S2 C14 1.778(4) .
S3 C20 1.762(4) .
S3 C18 1.774(3) .
S4 C2 1.775(4) .
S4 C24 1.776(4) .
O1 C1 1.389(4) .
O1 C25 1.441(5) .
O2 C26 1.256(5) .
O3 C26 1.247(5) .
O4 C7 1.384(4) .
O4 C27 1.428(4) .
O5 C28 1.274(5) .
O5 Co2 1.927(3) 2_655
O6 C28 1.213(5) .
O7 C13 1.383(4) .
O7 C29 1.449(4) .
O8 C30 1.277(5) .
O8 Co2 1.946(3) 3_756
O9 C30 1.225(5) .
O10 C19 1.367(4) .
O10 C31 1.438(4) .
O11 C32 1.262(5) .
O11 Co2 1.958(3) 2_755
O12 C32 1.227(5) .
C1 C6 1.383(5) .
C1 C2 1.394(5) .
C2 C3 1.396(5) .
C3 C4 1.397(5) .
C4 C5 1.390(5) .
C4 C33 1.539(6) .
C5 C6 1.391(5) .
C7 C8 1.387(5) .
C7 C12 1.394(5) .
C8 C9 1.392(5) .
C9 C10 1.387(6) .
C10 C11 1.397(6) .
C10 C37 1.531(6) .
C11 C12 1.384(5) .
C13 C14 1.392(5) .
C13 C18 1.396(5) .
C14 C15 1.399(5) .
C15 C16 1.385(5) .
C16 C17 1.393(5) .
C16 C41 1.536(6) .
C17 C18 1.372(5) .
C19 C20 1.394(5) .
C19 C24 1.397(5) .
C20 C21 1.387(5) .
C21 C22 1.393(5) .
C22 C23 1.406(5) .
C22 C45 1.535(5) .
C23 C24 1.391(5) .
C25 C26 1.489(5) .
C27 C28 1.516(6) .
C29 C30 1.502(5) .
C31 C32 1.509(5) .
C33 C35 1.515(6) .
C33 C34 1.518(6) .
C33 C36 1.520(7) .
C37 C38' 1.349(15) .
C37 C40 1.449(10) .
C37 C39' 1.492(16) .
C37 C38 1.539(9) .
C37 C39 1.634(10) .
C37 C40' 1.675(17) .
C41 C44 1.508(7) .
C41 C42 1.516(7) .
C41 C43 1.526(8) .
C45 C47 1.514(6) .
C45 C46 1.526(6) .
C45 C48 1.534(6) .
N1 C50 1.334(6) .
N1 C51 1.348(5) .
N2 C54 1.366(6) .
N2 C53 1.382(6) .
N3 C61 1.350(7) .
N3 C62 1.390(6) .
N4 C64 1.323(5) .
N4 C65 1.353(6) .
C49 C50 1.372(6) .
C49 C53 1.400(6) .
C51 C52 1.348(6) .
C52 C53 1.402(6) .
C54 O13 1.226(6) .
C54 C55 1.497(7) .
C55 C56 1.376(7) .
C55 C60 1.389(6) .
C56 C57 1.371(7) .
C57 C58 1.365(7) .
C58 C59 1.411(7) .
C59 C60 1.366(7) .
C59 C61 1.480(7) .
C61 O14 1.238(7) .
C62 C63 1.377(7) .
C62 C66 1.380(7) .
C63 C64 1.372(6) .
C65 C66 1.370(7) .
N5 C67A 1.326(10) .
N5 C69A 1.381(14) .
N5 C68B 1.393(16) .
N5 C67B 1.404(14) .
N5 C69B 1.443(15) .
N5 C68A 1.522(13) .
O15 C67B 1.228(13) .
O15 C67A 1.243(12) .
N6 C71 1.39(2) .
N6 C70 1.40(2) .
N6 C72 1.42(3) .
O16 C70 0.957(19) .
N7 C74 1.388(18) .
N7 C73 1.398(19) .
N7 C75 1.559(18) .
O17 C73 1.263(17) .
