#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214155.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_7214155
loop_
_publ_author_name
'Huang, Chao'
'Ji, Feixiang'
'Liu, Lu'
'Li, Na'
'Li, Haofei'
'Wu, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Seven dicarboxylate-based coordination polymers with structural varieties
 and different solvent resistance properties derived from the introduction
 of small organic linkers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2615
_journal_paper_doi               10.1039/c3ce42366b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C51 H49 Co3 N3 O23 S3'
_chemical_formula_sum            'C51 H49 Co3 N3 O23 S3'
_chemical_formula_weight         1344.93
_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                 128.991(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.654(3)
_cell_length_b                   20.426(4)
_cell_length_c                   21.802(7)
_cell_measurement_reflns_used    11761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      1.5641
_cell_volume                     5764(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2596
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
The unit cell includes a large region of disordered solvent DMF molecules,
which could not be modeled as discrete atomic sites. We employed PLATON/SQUEEZE 
to calculate the diffraction contribution of the solvent DMF molecules and, 
thereby, to produce a set of solvent-free diffraction intensities.Combing  
single-crystal structures, elemental microanalyses, TGA and the electron count 
of the SQUEEZE results, about 2 DMF molecules per asymmetric unit
;
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         10730
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0939
_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)+(0.1167P)²+11.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2602
_reflns_number_gt                7869
_reflns_number_total             10730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42366b.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5764(2)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7214155
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
Co1 Co 0.72097(8) 0.66415(5) 0.25883(5) 0.0468(3) Uani 1 1 d .
Co2 Co 0.80623(9) 0.62366(5) 0.44693(6) 0.0547(3) Uani 1 1 d D
Co3 Co 0.65431(8) 0.64265(5) 0.06501(5) 0.0473(3) Uani 1 1 d .
S1 S 0.78063(14) 0.27742(9) 0.22914(11) 0.0481(4) Uani 1 1 d .
S2 S 0.69970(18) 1.06254(10) 0.14609(17) 0.0741(7) Uani 1 1 d .
S3 S 1.14553(15) 0.98300(9) 0.54079(11) 0.0509(5) Uani 1 1 d .
O1 O 0.8820(5) 0.5442(3) 0.4447(4) 0.085(2) Uani 1 1 d .
O2 O 0.7589(5) 0.5844(3) 0.3304(3) 0.0638(15) Uani 1 1 d .
O3 O 0.8638(4) 0.2357(2) 0.2884(3) 0.0579(13) Uani 1 1 d .
O4 O 0.7570(4) 0.2838(3) 0.1537(3) 0.0645(15) Uani 1 1 d .
O5 O 0.3919(4) 0.1888(2) 0.2308(3) 0.0524(12) Uani 1 1 d .
O6 O 0.3135(4) 0.1845(3) 0.1014(3) 0.0703(16) Uani 1 1 d .
O7 O 0.6735(5) 0.7411(3) 0.1823(3) 0.0668(16) Uani 1 1 d .
O8 O 0.6560(5) 0.7388(2) 0.0730(3) 0.0677(16) Uani 1 1 d .
O9 O 0.6366(8) 0.6310(4) -0.0409(6) 0.137(3) Uani 1 1 d U
O10 O 0.6878(5) 1.0838(3) 0.2038(5) 0.097(2) Uani 1 1 d .
O11 O 0.6358(5) 1.0875(3) 0.0673(5) 0.105(3) Uani 1 1 d .
O12 O 1.2101(4) 1.1034(3) 0.3617(3) 0.0630(15) Uani 1 1 d .
O13 O 1.1611(4) 1.1329(3) 0.2444(3) 0.0626(15) Uani 1 1 d .
O14 O 0.8289(4) 0.7285(3) 0.3455(3) 0.0589(14) Uani 1 1 d .
O15 O 0.9077(4) 0.6940(3) 0.4688(3) 0.0615(14) Uani 1 1 d .
O16 O 0.6886(10) 0.5480(5) 0.4247(6) 0.173(5) Uani 1 1 d D
O17 O 0.8666(5) 0.6247(3) 0.5632(3) 0.0710(16) Uani 1 1 d .
O18 O 1.0916(4) 1.0308(3) 0.4791(3) 0.0638(14) Uani 1 1 d .
O19 O 1.1729(5) 0.9975(3) 0.6165(3) 0.0645(15) Uani 1 1 d .
O20 O 1.5252(5) 0.8986(3) 0.5291(4) 0.0780(18) Uani 1 1 d .
O21 O 1.6106(5) 0.8933(3) 0.6576(4) 0.0757(17) Uani 1 1 d .
O22 O 0.331(3) 0.6196(11) 0.6015(17) 0.334(16) Uani 1 1 d .
N1 N 0.9324(6) 0.6692(4) 0.6806(4) 0.071(2) Uani 1 1 d .
N2 N 0.2972(14) 0.7130(10) 0.5348(8) 0.150(5) Uani 1 1 d .
C1 C 0.8234(7) 0.5388(4) 0.3720(6) 0.060(2) Uani 1 1 d .
C2 C 0.8208(6) 0.4778(3) 0.3345(4) 0.0504(18) Uani 1 1 d .
C3 C 0.7505(7) 0.4688(4) 0.2538(5) 0.065(2) Uani 1 1 d .
H3 H 0.7092 0.5037 0.2216 0.078 Uiso 1 1 calc R
C4 C 0.7404(7) 0.4084(4) 0.2200(5) 0.060(2) Uani 1 1 d .
H4 H 0.6940 0.4031 0.1656 0.072 Uiso 1 1 calc R
C5 C 0.8002(6) 0.3565(3) 0.2685(4) 0.0475(17) Uani 1 1 d .
C6 C 0.8745(6) 0.3651(4) 0.3494(5) 0.060(2) Uani 1 1 d .
H6 H 0.9168 0.3304 0.3814 0.072 Uiso 1 1 calc R
C7 C 0.8848(6) 0.4260(4) 0.3822(5) 0.068(2) Uani 1 1 d .
H7 H 0.9347 0.4322 0.4363 0.081 Uiso 1 1 calc R
C8 C 0.6669(6) 0.2508(3) 0.2119(4) 0.0455(16) Uani 1 1 d .
C9 C 0.6712(6) 0.2385(4) 0.2764(4) 0.0551(19) Uani 1 1 d .
H9A H 0.7331 0.2423 0.3275 0.066 Uiso 1 1 calc R
C10 C 0.5811(6) 0.2202(4) 0.2628(4) 0.0524(18) Uani 1 1 d .
H10 H 0.5830 0.2117 0.3056 0.063 Uiso 1 1 calc R
C11 C 0.4889(5) 0.2141(3) 0.1877(4) 0.0424(15) Uani 1 1 d .
C12 C 0.4856(6) 0.2274(3) 0.1237(4) 0.0477(17) Uani 1 1 d .
H12 H 0.4238 0.2233 0.0726 0.057 Uiso 1 1 calc R
C13 C 0.5757(6) 0.2470(4) 0.1367(4) 0.0516(18) Uani 1 1 d .
H13 H 0.5735 0.2574 0.0941 0.062 Uiso 1 1 calc R
C14 C 0.3902(6) 0.1942(3) 0.1729(4) 0.0487(17) Uani 1 1 d .
C15 C 0.6659(5) 0.7677(3) 0.1282(4) 0.0475(17) Uani 1 1 d .
C16 C 0.6710(5) 0.8413(3) 0.1294(4) 0.0464(16) Uani 1 1 d .
C17 C 0.7040(7) 0.8741(4) 0.1967(4) 0.059(2) Uani 1 1 d .
H17 H 0.7217 0.8502 0.2400 0.070 Uiso 1 1 calc R
C18 C 0.7114(8) 0.9402(4) 0.2017(5) 0.075(3) Uani 1 1 d .
H18 H 0.7335 0.9610 0.2479 0.090 Uiso 1 1 calc R
C19 C 0.6863(6) 0.9767(4) 0.1386(5) 0.0570(19) Uani 1 1 d .
C20 C 0.6539(9) 0.9447(4) 0.0717(6) 0.085(3) Uani 1 1 d .
H20 H 0.6349 0.9688 0.0282 0.102 Uiso 1 1 calc R
C21 C 0.6487(9) 0.8770(4) 0.0675(5) 0.088(3) Uani 1 1 d .
H21 H 0.6301 0.8559 0.0224 0.105 Uiso 1 1 calc R
C22 C 0.8281(6) 1.0744(4) 0.1864(5) 0.059(2) Uani 1 1 d .
C23 C 0.9067(7) 1.0702(4) 0.2680(5) 0.061(2) Uani 1 1 d .
H23 H 0.8911 1.0603 0.3011 0.074 Uiso 1 1 calc R
C24 C 1.0077(6) 1.0810(4) 0.2988(5) 0.0560(19) Uani 1 1 d .
H24 H 1.0599 1.0780 0.3531 0.067 Uiso 1 1 calc R
C25 C 1.0329(6) 1.0958(3) 0.2517(4) 0.0491(17) Uani 1 1 d .
C26 C 0.9560(8) 1.0995(5) 0.1713(5) 0.085(3) Uani 1 1 d .
H26 H 0.9725 1.1091 0.1387 0.102 Uiso 1 1 calc R
C27 C 0.8554(7) 1.0893(5) 0.1395(5) 0.086(3) Uani 1 1 d .
H27 H 0.8039 1.0923 0.0851 0.103 Uiso 1 1 calc R
C28 C 1.1446(6) 1.1121(4) 0.2881(5) 0.0542(18) Uani 1 1 d .
C29 C 0.8873(7) 0.6721(4) 0.6044(6) 0.070(2) Uani 1 1 d .
H29 H 0.8703 0.7133 0.5810 0.084 Uiso 1 1 calc R
C30 C 0.9492(10) 0.7277(6) 0.7252(8) 0.112(4) Uani 1 1 d .
H30A H 0.8990 0.7296 0.7334 0.169 Uiso 1 1 calc R
H30B H 0.9425 0.7657 0.6964 0.169 Uiso 1 1 calc R
H30C H 1.0173 0.7265 0.7753 0.169 Uiso 1 1 calc R
C31 C 0.9627(9) 0.6056(6) 0.7204(6) 0.096(3) Uani 1 1 d .
H31A H 0.9822 0.5769 0.6969 0.144 Uiso 1 1 calc R
H31B H 0.9056 0.5870 0.7150 0.144 Uiso 1 1 calc R
H31C H 1.0202 0.6113 0.7753 0.144 Uiso 1 1 calc R
C32 C 0.8935(6) 0.7344(4) 0.4184(5) 0.0541(19) Uani 1 1 d .
C33 C 0.9592(5) 0.7947(4) 0.4494(4) 0.0483(17) Uani 1 1 d .
C34 C 1.0266(6) 0.8077(3) 0.5306(4) 0.0515(18) Uani 1 1 d .
H34 H 1.0324 0.7782 0.5656 0.062 Uiso 1 1 calc R
C35 C 1.0847(6) 0.8645(4) 0.5585(4) 0.0527(19) Uani 1 1 d .
H35 H 1.1304 0.8729 0.6124 0.063 Uiso 1 1 calc R
C36 C 1.0746(5) 0.9092(3) 0.5059(4) 0.0456(16) Uani 1 1 d .
C37 C 1.0087(6) 0.8965(4) 0.4259(4) 0.061(2) Uani 1 1 d .
H37 H 1.0033 0.9261 0.3911 0.074 Uiso 1 1 calc R
C38 C 0.9516(6) 0.8403(4) 0.3980(4) 0.058(2) Uani 1 1 d .
H38 H 0.9069 0.8322 0.3440 0.070 Uiso 1 1 calc R
C39 C 1.2602(6) 0.9635(3) 0.5561(4) 0.0487(17) Uani 1 1 d .
C40 C 1.3450(7) 0.9407(4) 0.6297(5) 0.063(2) Uani 1 1 d .
H40 H 1.3422 0.9370 0.6708 0.076 Uiso 1 1 calc R
C41 C 1.4346(6) 0.9236(4) 0.6407(5) 0.061(2) Uani 1 1 d .
H41 H 1.4928 0.9093 0.6898 0.074 Uiso 1 1 calc R
C42 C 1.4368(6) 0.9279(3) 0.5786(4) 0.0524(18) Uani 1 1 d .
C43 C 1.3529(6) 0.9525(4) 0.5062(5) 0.061(2) Uani 1 1 d .
H43 H 1.3561 0.9566 0.4653 0.074 Uiso 1 1 calc R
C44 C 1.2644(6) 0.9710(4) 0.4947(5) 0.062(2) Uani 1 1 d .
H44 H 1.2083 0.9883 0.4466 0.074 Uiso 1 1 calc R
C45 C 1.5309(6) 0.9050(4) 0.5892(6) 0.062(2) Uani 1 1 d .
C46 C 0.2225(18) 0.7667(14) 0.4901(12) 0.258(15) Uani 1 1 d .
H46A H 0.1932 0.7639 0.4357 0.387 Uiso 1 1 calc R
H46B H 0.2571 0.8080 0.5113 0.387 Uiso 1 1 calc R
H46C H 0.1685 0.7632 0.4942 0.387 Uiso 1 1 calc R
C47 C 0.3922(16) 0.7224(11) 0.5481(12) 0.194(9) Uani 1 1 d .
H47A H 0.4491 0.7114 0.6018 0.291 Uiso 1 1 calc R
H47B H 0.3979 0.7674 0.5386 0.291 Uiso 1 1 calc R
H47C H 0.3934 0.6949 0.5130 0.291 Uiso 1 1 calc R
C48 C 0.278(3) 0.6669(15) 0.5615(16) 0.248(18) Uani 1 1 d .
H48 H 0.2138 0.6686 0.5490 0.298 Uiso 1 1 calc R
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'
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
O7 Co1 O2 176.2(3) . .
O7 Co1 O14 85.7(2) . .
O2 Co1 O14 97.7(2) . .
O7 Co1 O5 89.5(2) . 2_655
O2 Co1 O5 88.6(2) . 2_655
O14 Co1 O5 94.1(2) . 2_655
O7 Co1 O13 95.4(2) . 2_745
O2 Co1 O13 86.5(2) . 2_745
O14 Co1 O13 86.0(2) . 2_745
O5 Co1 O13 175.1(2) 2_655 2_745
O7 Co1 O21 86.5(2) . 4_475
O2 Co1 O21 90.2(2) . 4_475
O14 Co1 O21 171.3(2) . 4_475
O5 Co1 O21 89.8(2) 2_655 4_475
O13 Co1 O21 90.8(2) 2_745 4_475
O6 Co2 O15 95.2(3) 2_655 .
O6 Co2 O17 101.2(2) 2_655 .
O15 Co2 O17 90.8(2) . .
O6 Co2 O1 153.5(2) 2_655 .
O15 Co2 O1 97.5(3) . .
O17 Co2 O1 101.8(3) . .
O6 Co2 O2 95.8(2) 2_655 .
O15 Co2 O2 99.4(2) . .
O17 Co2 O2 159.3(2) . .
O1 Co2 O2 59.2(2) . .
O6 Co2 O16 82.6(3) 2_655 .
O15 Co2 O16 176.9(3) . .
O17 Co2 O16 87.6(3) . .
O1 Co2 O16 85.4(3) . .
O2 Co2 O16 82.9(3) . .
O12 Co3 O20 124.6(3) 2_745 4_475
O12 Co3 O8 113.3(3) 2_745 .
O20 Co3 O8 114.6(3) 4_475 .
O12 Co3 O9 98.1(3) 2_745 .
O20 Co3 O9 98.6(4) 4_475 .
O8 Co3 O9 100.9(3) . .
O4 S1 O3 119.9(3) . .
O4 S1 C5 107.9(3) . .
O3 S1 C5 109.1(3) . .
O4 S1 C8 107.4(3) . .
O3 S1 C8 107.9(3) . .
C5 S1 C8 103.4(3) . .
O11 S2 O10 121.8(5) . .
O11 S2 C22 107.8(4) . .
O10 S2 C22 108.3(4) . .
O11 S2 C19 106.8(4) . .
O10 S2 C19 107.4(4) . .
C22 S2 C19 103.2(4) . .
O18 S3 O19 119.7(3) . .
O18 S3 C39 107.2(3) . .
O19 S3 C39 107.8(4) . .
O18 S3 C36 108.9(3) . .
O19 S3 C36 108.2(3) . .
C39 S3 C36 103.8(3) . .
C1 O1 Co2 95.7(5) . .
C1 O2 Co1 146.9(6) . .
C1 O2 Co2 85.3(5) . .
Co1 O2 Co2 107.0(2) . .
C14 O5 Co1 132.9(5) . 2_645
C14 O6 Co2 130.3(5) . 2_645
C15 O7 Co1 150.6(6) . .
C15 O8 Co3 122.7(5) . .
C28 O12 Co3 128.1(5) . 2_755
C28 O13 Co1 143.4(5) . 2_755
C32 O14 Co1 141.9(5) . .
C32 O15 Co2 125.5(5) . .
C29 O17 Co2 127.8(6) . .
C45 O20 Co3 106.5(5) . 4_676
C45 O21 Co1 157.3(6) . 4_676
C29 N1 C30 121.3(10) . .
C29 N1 C31 119.7(8) . .
C30 N1 C31 118.9(9) . .
C48 N2 C47 125(3) . .
C48 N2 C46 121(3) . .
C47 N2 C46 113(2) . .
O1 C1 O2 118.7(7) . .
O1 C1 C2 120.6(7) . .
O2 C1 C2 120.4(8) . .
C3 C2 C7 119.3(7) . .
C3 C2 C1 121.5(7) . .
C7 C2 C1 119.0(7) . .
C2 C3 C4 121.0(7) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.1(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.8(7) . .
C4 C5 S1 120.6(6) . .
C6 C5 S1 118.6(6) . .
C5 C6 C7 119.3(7) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C2 C7 C6 120.4(7) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C13 C8 C9 121.1(7) . .
C13 C8 S1 120.4(5) . .
C9 C8 S1 118.4(6) . .
C8 C9 C10 118.3(7) . .
C8 C9 H9A 120.8 . .
C10 C9 H9A 120.8 . .
C11 C10 C9 121.7(7) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C11 C12 119.3(7) . .
C10 C11 C14 121.7(6) . .
C12 C11 C14 119.1(6) . .
C11 C12 C13 119.6(7) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C8 C13 C12 120.0(6) . .
C8 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
O5 C14 O6 126.6(7) . .
O5 C14 C11 118.4(6) . .
O6 C14 C11 115.0(6) . .
O7 C15 O8 125.7(7) . .
O7 C15 C16 117.0(7) . .
O8 C15 C16 117.4(7) . .
C21 C16 C17 118.2(7) . .
C21 C16 C15 122.6(7) . .
C17 C16 C15 119.1(7) . .
C18 C17 C16 121.8(8) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C17 C18 C19 120.3(7) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 118.4(7) . .
C20 C19 S2 121.3(7) . .
C18 C19 S2 120.3(6) . .
C19 C20 C21 121.1(8) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C16 C21 C20 120.0(8) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C27 C22 C23 118.2(8) . .
C27 C22 S2 121.7(7) . .
C23 C22 S2 120.1(7) . .
C24 C23 C22 119.2(8) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 121.7(8) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 119.4(8) . .
C24 C25 C28 120.5(7) . .
C26 C25 C28 120.0(7) . .
C27 C26 C25 119.9(9) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C22 121.6(8) . .
C26 C27 H27 119.2 . .
C22 C27 H27 119.2 . .
O13 C28 O12 127.0(7) . .
O13 C28 C25 117.9(7) . .
O12 C28 C25 115.1(7) . .
O17 C29 N1 124.4(8) . .
O17 C29 H29 117.8 . .
N1 C29 H29 117.8 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 H31A 109.5 . .
N1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O14 C32 O15 125.6(7) . .
O14 C32 C33 117.1(7) . .
O15 C32 C33 117.3(7) . .
C38 C33 C34 118.8(7) . .
C38 C33 C32 120.9(7) . .
C34 C33 C32 120.2(7) . .
C35 C34 C33 119.8(7) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 120.0(6) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.4(7) . .
C37 C36 S3 119.3(6) . .
C35 C36 S3 120.3(5) . .
C38 C37 C36 119.9(7) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C33 121.0(7) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C44 C39 C40 121.2(8) . .
C44 C39 S3 119.7(6) . .
C40 C39 S3 119.1(6) . .
C39 C40 C41 118.7(8) . .
C39 C40 H40 120.6 . .
C41 C40 H40 120.6 . .
C42 C41 C40 120.0(7) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C43 120.7(7) . .
C41 C42 C45 119.8(7) . .
C43 C42 C45 119.5(8) . .
C44 C43 C42 120.0(8) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C39 119.2(7) . .
C43 C44 H44 120.4 . .
C39 C44 H44 120.4 . .
O21 C45 O20 123.4(8) . .
O21 C45 C42 117.7(9) . .
O20 C45 C42 118.8(7) . .
N2 C46 H46A 109.5 . .
N2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N2 C47 H47A 109.5 . .
N2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O22 C48 N2 130(4) . .
O22 C48 H48 114.9 . .
N2 C48 H48 114.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.054(5) .
Co1 O2 2.062(5) .
Co1 O14 2.063(5) .
Co1 O5 2.092(5) 2_655
Co1 O13 2.109(6) 2_745
Co1 O21 2.127(6) 4_475
Co2 O6 1.997(5) 2_655
Co2 O15 2.032(6) .
Co2 O17 2.056(6) .
Co2 O1 2.075(6) .
Co2 O2 2.280(5) .
Co2 O16 2.294(12) .
Co3 O12 1.938(5) 2_745
Co3 O20 1.956(6) 4_475
Co3 O8 1.971(5) .
Co3 O9 2.149(11) .
S1 O4 1.436(5) .
S1 O3 1.436(5) .
S1 C5 1.761(7) .
S1 C8 1.768(7) .
S2 O11 1.429(8) .
S2 O10 1.457(8) .
S2 C22 1.744(8) .
S2 C19 1.762(8) .
S3 O18 1.431(5) .
S3 O19 1.440(5) .
S3 C39 1.766(8) .
S3 C36 1.766(7) .
O1 C1 1.237(10) .
O2 C1 1.271(9) .
O5 C14 1.248(8) .
O5 Co1 2.092(5) 2_645
O6 C14 1.264(9) .
O6 Co2 1.997(5) 2_645
O7 C15 1.232(9) .
O8 C15 1.254(9) .
O12 C28 1.262(9) .
O12 Co3 1.938(5) 2_755
O13 C28 1.221(9) .
O13 Co1 2.109(6) 2_755
O14 C32 1.243(9) .
O15 C32 1.273(9) .
O17 C29 1.215(10) .
O20 C45 1.260(11) .
O20 Co3 1.956(6) 4_676
O21 C45 1.245(9) .
O21 Co1 2.127(6) 4_676
O22 C48 1.23(4) .
N1 C29 1.325(11) .
N1 C30 1.453(12) .
N1 C31 1.463(13) .
N2 C48 1.24(3) .
N2 C47 1.43(2) .
N2 C46 1.48(2) .
C1 C2 1.477(10) .
C2 C3 1.380(10) .
C2 C7 1.393(10) .
C3 C4 1.392(11) .
C3 H3 0.9300 .
C4 C5 1.382(10) .
C4 H4 0.9300 .
C5 C6 1.389(11) .
C6 C7 1.390(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.366(10) .
C8 C9 1.386(10) .
C9 C10 1.386(10) .
C9 H9A 0.9300 .
C10 C11 1.375(10) .
C10 H10 0.9300 .
C11 C12 1.387(9) .
C11 C14 1.518(10) .
C12 C13 1.400(10) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.504(10) .
C16 C21 1.365(11) .
C16 C17 1.374(10) .
C17 C18 1.354(11) .
C17 H17 0.9300 .
C18 C19 1.380(12) .
C18 H18 0.9300 .
C19 C20 1.361(12) .
C20 C21 1.386(12) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C27 1.388(13) .
C22 C23 1.399(12) .
C23 C24 1.380(11) .
C23 H23 0.9300 .
C24 C25 1.365(10) .
C24 H24 0.9300 .
C25 C26 1.377(11) .
C25 C28 1.532(10) .
C26 C27 1.369(13) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.498(10) .
C33 C38 1.399(11) .
C33 C34 1.401(10) .
C34 C35 1.383(10) .
C34 H34 0.9300 .
C35 C36 1.389(10) .
C35 H35 0.9300 .
C36 C37 1.381(10) .
C37 C38 1.365(11) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C44 1.390(11) .
C39 C40 1.391(10) .
C40 C41 1.399(12) .
C40 H40 0.9300 .
C41 C42 1.379(11) .
C41 H41 0.9300 .
C42 C43 1.386(10) .
C42 C45 1.507(11) .
C43 C44 1.384(11) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O6 Co2 O1 C1 15.0(10) 2_655
O15 Co2 O1 C1 -102.9(6) .
O17 Co2 O1 C1 164.7(6) .
O2 Co2 O1 C1 -6.3(5) .
O16 Co2 O1 C1 78.2(6) .
O7 Co1 O2 C1 132(3) .
O14 Co1 O2 C1 -73.0(10) .
O5 Co1 O2 C1 -167.0(10) 2_655
O13 Co1 O2 C1 12.4(10) 2_745
O21 Co1 O2 C1 103.2(10) 4_475
O7 Co1 O2 Co2 -120(3) .
O14 Co1 O2 Co2 35.1(3) .
O5 Co1 O2 Co2 -58.9(3) 2_655
O13 Co1 O2 Co2 120.6(3) 2_745
O21 Co1 O2 Co2 -148.7(3) 4_475
O6 Co2 O2 C1 -164.5(5) 2_655
O15 Co2 O2 C1 99.3(5) .
O17 Co2 O2 C1 -19.3(9) .
O1 Co2 O2 C1 6.1(5) .
O16 Co2 O2 C1 -82.7(5) .
O6 Co2 O2 Co1 47.0(3) 2_655
O15 Co2 O2 Co1 -49.3(3) .
O17 Co2 O2 Co1 -167.9(6) .
O1 Co2 O2 Co1 -142.4(4) .
O16 Co2 O2 Co1 128.7(4) .
O2 Co1 O7 C15 -95(4) .
O14 Co1 O7 C15 109.8(11) .
O5 Co1 O7 C15 -156.0(11) 2_655
O13 Co1 O7 C15 24.3(11) 2_745
O21 Co1 O7 C15 -66.2(11) 4_475
O12 Co3 O8 C15 -75.6(7) 2_745
O20 Co3 O8 C15 75.7(7) 4_475
O9 Co3 O8 C15 -179.5(6) .
O7 Co1 O14 C32 169.4(9) .
O2 Co1 O14 C32 -9.0(9) .
O5 Co1 O14 C32 80.2(9) 2_655
O13 Co1 O14 C32 -94.8(9) 2_745
O21 Co1 O14 C32 -163.3(13) 4_475
O6 Co2 O15 C32 -52.6(6) 2_655
O17 Co2 O15 C32 -154.0(6) .
O1 Co2 O15 C32 104.0(6) .
O2 Co2 O15 C32 44.2(6) .
O16 Co2 O15 C32 -96(6) .
O6 Co2 O17 C29 -49.8(8) 2_655
O15 Co2 O17 C29 45.7(8) .
O1 Co2 O17 C29 143.5(8) .
O2 Co2 O17 C29 165.6(7) .
O16 Co2 O17 C29 -131.7(8) .
Co2 O1 C1 O2 11.1(9) .
Co2 O1 C1 C2 -162.5(7) .
Co1 O2 C1 O1 104.1(11) .
Co2 O2 C1 O1 -10.1(8) .
Co1 O2 C1 C2 -82.2(12) .
Co2 O2 C1 C2 163.6(7) .
O1 C1 C2 C3 174.9(9) .
O2 C1 C2 C3 1.3(12) .
O1 C1 C2 C7 0.6(13) .
O2 C1 C2 C7 -173.0(8) .
C7 C2 C3 C4 2.1(13) .
C1 C2 C3 C4 -172.2(8) .
C2 C3 C4 C5 1.5(13) .
C3 C4 C5 C6 -4.2(12) .
C3 C4 C5 S1 173.5(7) .
O4 S1 C5 C4 37.8(7) .
O3 S1 C5 C4 169.6(6) .
C8 S1 C5 C4 -75.8(7) .
O4 S1 C5 C6 -144.5(6) .
O3 S1 C5 C6 -12.7(7) .
C8 S1 C5 C6 101.9(6) .
C4 C5 C6 C7 3.2(12) .
S1 C5 C6 C7 -174.5(7) .
C3 C2 C7 C6 -3.1(13) .
C1 C2 C7 C6 171.3(8) .
C5 C6 C7 C2 0.5(13) .
O4 S1 C8 C13 -6.9(7) .
O3 S1 C8 C13 -137.5(6) .
C5 S1 C8 C13 107.0(6) .
O4 S1 C8 C9 177.4(6) .
O3 S1 C8 C9 46.9(7) .
C5 S1 C8 C9 -68.6(7) .
C13 C8 C9 C10 1.9(11) .
S1 C8 C9 C10 177.4(6) .
C8 C9 C10 C11 0.0(12) .
C9 C10 C11 C12 -0.7(11) .
C9 C10 C11 C14 -179.9(7) .
C10 C11 C12 C13 -0.4(10) .
C14 C11 C12 C13 178.8(6) .
C9 C8 C13 C12 -3.0(11) .
S1 C8 C13 C12 -178.5(5) .
C11 C12 C13 C8 2.2(11) .
Co1 O5 C14 O6 -0.9(12) 2_645
Co1 O5 C14 C11 179.3(4) 2_645
Co2 O6 C14 O5 -30.5(12) 2_645
Co2 O6 C14 C11 149.3(5) 2_645
C10 C11 C14 O5 6.3(10) .
C12 C11 C14 O5 -172.9(6) .
C10 C11 C14 O6 -173.6(7) .
C12 C11 C14 O6 7.2(10) .
Co1 O7 C15 O8 32.1(16) .
Co1 O7 C15 C16 -146.8(8) .
Co3 O8 C15 O7 -1.6(11) .
Co3 O8 C15 C16 177.2(5) .
O7 C15 C16 C21 -170.2(9) .
O8 C15 C16 C21 10.8(12) .
O7 C15 C16 C17 13.0(10) .
O8 C15 C16 C17 -165.9(7) .
C21 C16 C17 C18 2.2(14) .
C15 C16 C17 C18 179.1(8) .
C16 C17 C18 C19 -0.5(15) .
C17 C18 C19 C20 0.2(15) .
C17 C18 C19 S2 -178.1(7) .
O11 S2 C19 C20 22.0(9) .
O10 S2 C19 C20 154.2(8) .
C22 S2 C19 C20 -91.5(9) .
O11 S2 C19 C18 -159.8(8) .
O10 S2 C19 C18 -27.5(9) .
C22 S2 C19 C18 86.7(8) .
C18 C19 C20 C21 -1.8(16) .
S2 C19 C20 C21 176.5(9) .
C17 C16 C21 C20 -3.7(16) .
C15 C16 C21 C20 179.5(9) .
C19 C20 C21 C16 3.6(18) .
O11 S2 C22 C27 -15.2(9) .
O10 S2 C22 C27 -148.8(8) .
C19 S2 C22 C27 97.6(8) .
O11 S2 C22 C23 163.8(7) .
O10 S2 C22 C23 30.2(8) .
C19 S2 C22 C23 -83.5(7) .
C27 C22 C23 C24 0.1(12) .
S2 C22 C23 C24 -178.9(6) .
C22 C23 C24 C25 0.2(12) .
C23 C24 C25 C26 -0.7(13) .
C23 C24 C25 C28 175.7(7) .
C24 C25 C26 C27 0.8(15) .
C28 C25 C26 C27 -175.6(9) .
C25 C26 C27 C22 -0.5(17) .
C23 C22 C27 C26 0.0(15) .
S2 C22 C27 C26 179.0(9) .
Co1 O13 C28 O12 2.7(16) 2_755
Co1 O13 C28 C25 -178.6(6) 2_755
Co3 O12 C28 O13 20.7(13) 2_755
Co3 O12 C28 C25 -158.0(5) 2_755
C24 C25 C28 O13 -171.1(7) .
C26 C25 C28 O13 5.3(12) .
C24 C25 C28 O12 7.8(11) .
C26 C25 C28 O12 -175.9(8) .
Co2 O17 C29 N1 -175.4(6) .
C30 N1 C29 O17 -176.3(9) .
C31 N1 C29 O17 1.4(14) .
Co1 O14 C32 O15 -5.4(14) .
Co1 O14 C32 C33 175.5(6) .
Co2 O15 C32 O14 -17.8(11) .
Co2 O15 C32 C33 161.2(5) .
O14 C32 C33 C38 -3.5(11) .
O15 C32 C33 C38 177.3(7) .
O14 C32 C33 C34 173.9(7) .
O15 C32 C33 C34 -5.2(11) .
C38 C33 C34 C35 -0.5(11) .
C32 C33 C34 C35 -178.0(7) .
C33 C34 C35 C36 1.2(12) .
C34 C35 C36 C37 -1.5(12) .
C34 C35 C36 S3 178.1(6) .
O18 S3 C36 C37 25.1(7) .
O19 S3 C36 C37 156.7(6) .
C39 S3 C36 C37 -88.9(7) .
O18 S3 C36 C35 -154.6(6) .
O19 S3 C36 C35 -22.9(7) .
C39 S3 C36 C35 91.4(6) .
C35 C36 C37 C38 1.2(12) .
S3 C36 C37 C38 -178.4(7) .
C36 C37 C38 C33 -0.6(13) .
C34 C33 C38 C37 0.2(12) .
C32 C33 C38 C37 177.7(8) .
O18 S3 C39 C44 -26.1(7) .
O19 S3 C39 C44 -156.2(6) .
C36 S3 C39 C44 89.1(7) .
O18 S3 C39 C40 153.9(6) .
O19 S3 C39 C40 23.7(7) .
C36 S3 C39 C40 -90.9(6) .
C44 C39 C40 C41 -1.8(12) .
S3 C39 C40 C41 178.2(6) .
C39 C40 C41 C42 -1.6(12) .
C40 C41 C42 C43 3.6(12) .
C40 C41 C42 C45 -175.8(7) .
C41 C42 C43 C44 -2.2(13) .
C45 C42 C43 C44 177.2(8) .
C42 C43 C44 C39 -1.2(13) .
C40 C39 C44 C43 3.2(12) .
S3 C39 C44 C43 -176.9(7) .
Co1 O21 C45 O20 -83.6(19) 4_676
Co1 O21 C45 C42 96.3(18) 4_676
Co3 O20 C45 O21 7.4(10) 4_676
Co3 O20 C45 C42 -172.5(5) 4_676
C41 C42 C45 O21 -12.1(11) .
C43 C42 C45 O21 168.5(7) .
C41 C42 C45 O20 167.9(7) .
C43 C42 C45 O20 -11.5(11) .
C47 N2 C48 O22 -2(4) .
C46 N2 C48 O22 -178(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.083 0.875 0.036 8 1 ' '
2 0.204 0.397 0.805 143 48 ' '
3 0.295 0.897 0.694 143 46 ' '
4 0.416 0.375 0.464 8 1 ' '
5 0.583 0.625 0.536 8 1 ' '
6 0.704 0.103 0.305 143 46 ' '
7 0.795 0.603 0.194 143 45 ' '
8 0.916 0.125 0.964 8 1 ' '
