#------------------------------------------------------------------------------
#$Date: 2017-11-04 02:03:06 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514269.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_4514269
loop_
_publ_author_name
'Chen, Qiang'
'Feng, Rui'
'Xu, Jian'
'Jia, Yan-Yuan'
'Wang, Ting-Ting'
'Chang, Ze'
'Bu, Xian-He'
_publ_section_title
;
 Kinetic and Thermodynamic Control of Structure Transformations in a
 Family of Cobalt(II)-Organic Frameworks.
;
_journal_issue                   40
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              35141
_journal_page_last               35149
_journal_paper_doi               10.1021/acsami.7b12925
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C78 H48 Co3 N12 O12 S2'
_chemical_formula_weight         1586.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.334(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0413(4)
_cell_length_b                   27.5063(4)
_cell_length_c                   14.3847(3)
_cell_measurement_reflns_used    8071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.171
_cell_measurement_theta_min      3.5220
_cell_volume                     8410.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24762
_diffrn_reflns_theta_full        74.59
_diffrn_reflns_theta_max         74.59
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    5.560
_exptl_absorpt_correction_T_max  0.3370
_exptl_absorpt_correction_T_min  0.2692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.170
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2782
_refine_ls_wR_factor_ref         0.3121
_reflns_number_gt                5186
_reflns_number_total             8397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b12925_si_003.cif
_cod_data_source_block           BNA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4514269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.391333(8) 0.177187(6) 0.418151(15) 0.04866(5) Uani 1 1 d .
Co2 Co 0.5000 0.220714(9) 0.7500 0.05127(8) Uani 1 2 d S
S1 S 0.449146(13) 0.261353(10) 0.54124(2) 0.05035(8) Uani 1 1 d .
O1 O 0.39178(4) 0.23103(4) 0.51319(8) 0.0736(3) Uani 1 1 d .
O2 O 0.46416(5) 0.26623(3) 0.64880(7) 0.0685(3) Uani 1 1 d .
O3 O 0.43542(6) 0.30857(4) 0.49832(8) 0.0833(4) Uani 1 1 d .
O4 O 0.49832(5) 0.23743(5) 0.51091(9) 0.0904(4) Uani 1 1 d .
O5 O 0.43853(8) 0.12379(5) 0.49502(14) 0.1456(8) Uani 1 1 d .
O6 O 0.39951(9) 0.09766(6) 0.35705(13) 0.1744(7) Uani 1 1 d .
N1 N 0.29662(4) 0.16858(4) 0.38928(8) 0.0519(3) Uani 1 1 d .
N2 N 0.19864(4) 0.14736(4) 0.32237(8) 0.0520(3) Uani 1 1 d .
N3 N -0.42791(5) 0.17914(4) -0.26530(9) 0.0629(4) Uani 1 1 d .
N4 N -0.34198(5) 0.13559(5) -0.22578(9) 0.0801(5) Uani 1 1 d .
N5 N -0.09621(5) -0.28911(4) 0.29984(8) 0.0588(3) Uani 1 1 d .
N6 N -0.08871(5) -0.22841(4) 0.20322(9) 0.0618(3) Uani 1 1 d .
C1 C 0.25949(5) 0.13563(4) 0.33907(9) 0.0506(3) Uani 1 1 d .
H1 H 0.2737 0.1071 0.3173 0.061 Uiso 1 1 calc R
C2 C 0.25720(7) 0.20408(6) 0.40589(14) 0.0965(5) Uani 1 1 d .
H2 H 0.2702 0.2324 0.4407 0.116 Uiso 1 1 calc R
C3 C 0.19755(7) 0.19211(6) 0.36504(14) 0.0955(6) Uani 1 1 d .
H3 H 0.1621 0.2104 0.3653 0.115 Uiso 1 1 calc R
C4 C 0.14599(5) 0.12086(4) 0.26727(9) 0.0499(3) Uani 1 1 d .
C5 C 0.09082(6) 0.14503(5) 0.22288(12) 0.0638(5) Uani 1 1 d .
H5 H 0.0882 0.1786 0.2291 0.077 Uiso 1 1 calc R
C6 C 0.03995(6) 0.11933(4) 0.16959(10) 0.0560(4) Uani 1 1 d .
H6 H 0.0030 0.1359 0.1407 0.067 Uiso 1 1 calc R
C7 C 0.04195(5) 0.07061(4) 0.15788(8) 0.0460(3) Uani 1 1 d .
C8 C 0.09825(6) 0.04713(4) 0.20049(10) 0.0607(4) Uani 1 1 d .
H8 H 0.1013 0.0139 0.1909 0.073 Uiso 1 1 calc R
C9 C 0.14933(6) 0.07128(5) 0.25603(10) 0.0578(4) Uani 1 1 d .
H9 H 0.1859 0.0544 0.2858 0.069 Uiso 1 1 calc R
C10 C -0.01529(5) 0.04302(4) 0.10781(8) 0.0467(3) Uani 1 1 d .
C11 C -0.06804(5) 0.06629(5) 0.04767(8) 0.0487(3) Uani 1 1 d .
H11 H -0.0656 0.0992 0.0342 0.058 Uiso 1 1 calc R
C12 C -0.12383(6) 0.04139(5) 0.00786(9) 0.0538(4) Uani 1 1 d .
C13 C -0.12833(6) -0.00738(5) 0.03073(10) 0.0579(4) Uani 1 1 d .
H13 H -0.1662 -0.0238 0.0076 0.069 Uiso 1 1 calc R
C14 C -0.07639(6) -0.03157(4) 0.08806(9) 0.0513(4) Uani 1 1 d .
C15 C -0.02118(5) -0.00643(4) 0.12539(9) 0.0513(4) Uani 1 1 d .
H15 H 0.0133 -0.0230 0.1635 0.062 Uiso 1 1 calc R
C16 C -0.17896(6) 0.06683(5) -0.05621(10) 0.0602(4) Uani 1 1 d .
C17 C -0.18776(8) 0.11419(6) -0.05304(16) 0.0930(7) Uani 1 1 d .
H17 H -0.1575 0.1330 -0.0109 0.112 Uiso 1 1 calc R
C18 C -0.24178(8) 0.13727(6) -0.11166(15) 0.0933(7) Uani 1 1 d .
H18 H -0.2459 0.1708 -0.1078 0.112 Uiso 1 1 calc R
C19 C -0.28533(6) 0.11290(6) -0.17021(11) 0.0698(5) Uani 1 1 d .
C20 C -0.27351(9) 0.06370(7) -0.19046(14) 0.1054(7) Uani 1 1 d .
H20 H -0.3001 0.0474 -0.2421 0.126 Uiso 1 1 calc R
C21 C -0.22153(9) 0.04049(7) -0.13170(16) 0.1062(7) Uani 1 1 d .
H21 H -0.2144 0.0078 -0.1414 0.127 Uiso 1 1 calc R
C22 C -0.37859(6) 0.16576(5) -0.19546(10) 0.0580(4) Uani 1 1 d .
H22 H -0.3708 0.1765 -0.1321 0.070 Uiso 1 1 calc R
C23 C -0.42500(9) 0.15052(8) -0.34480(14) 0.1150(7) Uani 1 1 d .
H23 H -0.4556 0.1499 -0.4034 0.138 Uiso 1 1 calc R
C24 C -0.37166(10) 0.12417(9) -0.32431(15) 0.1316(8) Uani 1 1 d .
H24 H -0.3574 0.1033 -0.3649 0.158 Uiso 1 1 calc R
C25 C -0.08116(6) -0.08332(4) 0.11556(10) 0.0544(4) Uani 1 1 d .
C26 C -0.12688(7) -0.09816(5) 0.16018(12) 0.0651(5) Uani 1 1 d .
H26 H -0.1563 -0.0759 0.1702 0.078 Uiso 1 1 calc R
C27 C -0.12889(6) -0.14694(5) 0.19044(11) 0.0641(4) Uani 1 1 d .
H27 H -0.1581 -0.1567 0.2229 0.077 Uiso 1 1 calc R
C28 C -0.08729(6) -0.17931(4) 0.17113(10) 0.0556(4) Uani 1 1 d .
C29 C -0.04163(6) -0.16603(5) 0.12727(10) 0.0587(4) Uani 1 1 d .
H29 H -0.0128 -0.1887 0.1168 0.070 Uiso 1 1 calc R
C30 C -0.03931(6) -0.11752(5) 0.09856(11) 0.0597(4) Uani 1 1 d .
H30 H -0.0091 -0.1082 0.0676 0.072 Uiso 1 1 calc R
C31 C -0.10053(5) -0.24137(4) 0.28777(10) 0.0537(4) Uani 1 1 d .
H31 H -0.1103 -0.2197 0.3313 0.064 Uiso 1 1 calc R
C32 C -0.07944(7) -0.30739(5) 0.22073(11) 0.0753(4) Uani 1 1 d .
H32 H -0.0730 -0.3400 0.2096 0.090 Uiso 1 1 calc R
C33 C -0.07396(8) -0.27028(5) 0.16226(12) 0.0801(5) Uani 1 1 d .
H33 H -0.0623 -0.2726 0.1048 0.096 Uiso 1 1 calc R
C34 C 0.43215(8) 0.09209(6) 0.44017(17) 0.0915(7) Uani 1 1 d .
C35 C 0.46494(3) 0.04370(3) 0.47053(5) 0.0985(7) Uani 1 1 d D
C36 C 0.47074(7) 0.01206(6) 0.39392(7) 0.0930(12) Uani 0.50 1 d PD
C37 C 0.49164(7) 0.03383(6) 0.57173(7) 0.0983(13) Uani 0.50 1 d PD
C38 C 0.43193(5) -0.00082(6) 0.48663(11) 0.2072(19) Uani 0.50 1 d PD
C39 C 0.53313(5) 0.04294(6) 0.48046(10) 0.158(2) Uani 0.50 1 d PD
C45 C 0.32620(7) -0.03982(7) 0.50309(19) 0.0643(15) Uani 0.25 1 d PD
C47 C 0.63570(6) 0.0789(2) 0.4582(4) 0.2978(17) Uani 0.25 1 d PDU
C42 C 0.4993(4) 0.06790(9) 0.65058(8) 0.1450(17) Uani 0.25 1 d PDU
C43 C 0.5271(3) 0.0598(2) 0.75181(10) 0.1227(16) Uani 0.25 1 d PDU
C40 C 0.4451(2) 0.01741(9) 0.29157(8) 0.095(3) Uani 0.25 1 d PD
C44 C 0.36259(5) -0.00328(8) 0.4660(2) 0.1969(17) Uani 0.25 1 d PDU
C41 C 0.4527(2) -0.01636(9) 0.21834(11) 0.2431(17) Uani 0.25 1 d PDU
C46 C 0.56781(5) 0.08371(8) 0.4518(2) 0.121(3) Uani 0.25 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O5 Co1 O1 105.14(6) . .
O5 Co1 N5 130.41(7) . 3
O1 Co1 N5 104.90(5) . 3
O5 Co1 N1 113.00(6) . .
O1 Co1 N1 92.57(4) . .
N5 Co1 N1 104.03(4) 3 .
O5 Co1 O6 55.96(7) . .
O1 Co1 O6 159.82(5) . .
N5 Co1 O6 94.02(6) 3 .
N1 Co1 O6 89.51(5) . .
O5 Co1 C34 26.86(7) . .
O1 Co1 C34 131.78(6) . .
N5 Co1 C34 114.35(7) 3 .
N1 Co1 C34 103.47(5) . .
O6 Co1 C34 29.11(6) . .
O2 Co2 O2 98.81(5) 2_656 .
O2 Co2 N3 105.90(4) 2_656 1_656
O2 Co2 N3 117.65(5) . 1_656
O2 Co2 N3 117.65(5) 2_656 2
O2 Co2 N3 105.90(4) . 2
N3 Co2 N3 110.90(7) 1_656 2
O4 S1 O3 112.05(8) . .
O4 S1 O1 108.62(7) . .
O3 S1 O1 108.98(6) . .
O4 S1 O2 112.16(7) . .
O3 S1 O2 109.05(6) . .
O1 S1 O2 105.75(6) . .
S1 O1 Co1 116.76(7) . .
S1 O2 Co2 131.03(6) . .
C34 O5 Co1 103.22(15) . .
C34 O6 Co1 80.66(12) . .
C1 N1 C2 104.96(10) . .
C1 N1 Co1 130.89(9) . .
C2 N1 Co1 123.10(9) . .
C1 N2 C3 105.67(10) . .
C1 N2 C4 127.47(11) . .
C3 N2 C4 126.76(11) . .
C22 N3 C23 104.90(12) . .
C22 N3 Co2 126.02(11) . 1_454
C23 N3 Co2 127.89(10) . 1_454
C22 N4 C24 107.97(13) . .
C22 N4 C19 127.72(13) . .
C24 N4 C19 123.99(15) . .
C31 N5 C32 106.17(12) . .
C31 N5 Co1 122.98(10) . 3_445
C32 N5 Co1 130.77(9) . 3_445
C31 N6 C33 106.73(11) . .
C31 N6 C28 124.28(12) . .
C33 N6 C28 128.78(14) . .
N1 C1 N2 112.60(11) . .
N1 C1 H1 123.7 . .
N2 C1 H1 123.7 . .
C3 C2 N1 110.15(14) . .
C3 C2 H2 124.9 . .
N1 C2 H2 124.9 . .
C2 C3 N2 106.61(14) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
C9 C4 C5 119.26(11) . .
C9 C4 N2 120.80(10) . .
C5 C4 N2 119.93(11) . .
C6 C5 C4 119.84(12) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C7 C6 C5 122.02(11) . .
C7 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C6 C7 C8 117.40(10) . .
C6 C7 C10 121.00(10) . .
C8 C7 C10 121.44(10) . .
C9 C8 C7 122.21(11) . .
C9 C8 H8 118.9 . .
C7 C8 H8 118.9 . .
C8 C9 C4 119.20(11) . .
C8 C9 H9 120.4 . .
C4 C9 H9 120.4 . .
C15 C10 C11 116.97(10) . .
C15 C10 C7 121.19(9) . .
C11 C10 C7 121.59(10) . .
C12 C11 C10 121.73(11) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C13 C12 C11 119.21(11) . .
C13 C12 C16 120.09(11) . .
C11 C12 C16 120.67(11) . .
C12 C13 C14 120.18(11) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.61(11) . .
C15 C14 C25 119.54(10) . .
C13 C14 C25 120.69(11) . .
C14 C15 C10 122.20(10) . .
C14 C15 H15 118.9 . .
C10 C15 H15 118.9 . .
C17 C16 C21 116.97(14) . .
C17 C16 C12 123.04(12) . .
C21 C16 C12 119.68(13) . .
C16 C17 C18 122.05(15) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C19 C18 C17 121.44(16) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 118.99(14) . .
C18 C19 N4 121.81(15) . .
C20 C19 N4 118.63(13) . .
C21 C20 C19 118.67(16) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C16 119.99(17) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
N4 C22 N3 112.23(13) . .
N4 C22 H22 123.9 . .
N3 C22 H22 123.9 . .
C24 C23 N3 110.44(16) . .
C24 C23 H23 124.8 . .
N3 C23 H23 124.8 . .
C23 C24 N4 104.06(18) . .
C23 C24 H24 128.0 . .
N4 C24 H24 128.0 . .
C30 C25 C26 118.69(12) . .
C30 C25 C14 120.39(13) . .
C26 C25 C14 120.91(12) . .
C25 C26 C27 120.36(13) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 118.75(15) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C27 C28 C29 122.46(12) . .
C27 C28 N6 118.64(14) . .
C29 C28 N6 118.78(12) . .
C28 C29 C30 118.52(13) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C25 C30 C29 121.14(14) . .
C25 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
N5 C31 N6 110.71(12) . .
N5 C31 H31 124.6 . .
N6 C31 H31 124.6 . .
C33 C32 N5 109.03(13) . .
C33 C32 H32 125.5 . .
N5 C32 H32 125.5 . .
C32 C33 N6 107.30(15) . .
C32 C33 H33 126.4 . .
N6 C33 H33 126.4 . .
O5 C34 O6 120.12(19) . .
O5 C34 C35 119.97(17) . .
O6 C34 C35 119.90(17) . .
O5 C34 Co1 49.92(10) . .
O6 C34 Co1 70.23(11) . .
C35 C34 Co1 169.58(12) . .
C36 C35 C37 124.37(11) . .
C36 C35 C39 76.72(9) . .
C37 C35 C39 76.48(9) . .
C36 C35 C38 76.41(10) . .
C37 C35 C38 76.82(9) . .
C39 C35 C38 120.47(10) . .
C36 C35 C34 116.20(11) . .
C37 C35 C34 119.29(12) . .
C39 C35 C34 115.80(11) . .
C38 C35 C34 123.70(10) . .
C35 C36 C40 129.29(17) . .
C35 C36 C37 113.92(8) . 5_656
C40 C36 C37 116.78(16) . 5_656
C35 C37 C42 126.93(16) . .
C35 C37 C36 121.71(11) . 5_656
C42 C37 C36 110.03(18) . 5_656
C39 C38 C35 119.32(10) 5_656 .
C39 C38 C44 118.41(14) 5_656 .
C35 C38 C44 122.23(13) . .
C38 C39 C35 119.98(13) 5_656 .
C38 C39 C46 116.32(11) 5_656 .
C35 C39 C46 123.59(12) . .
C47 C45 C44 110.2(2) 5_656 .
C45 C47 C46 126.1(4) 5_656 .
C43 C42 C37 128.5(4) . .
C43 C42 C43 43.9(5) . 2_656
C37 C42 C43 125.3(4) . 2_656
C43 C43 C41 105.5(4) 2_656 5_656
C43 C43 C42 78.5(4) 2_656 .
C41 C43 C42 119.4(4) 5_656 .
C43 C43 C42 57.6(3) 2_656 2_656
C41 C43 C42 90.6(3) 5_656 2_656
C42 C43 C42 132.7(5) . 2_656
C43 C43 C41 39.4(2) 2_656 6_556
C41 C43 C41 73.6(4) 5_656 6_556
C42 C43 C41 75.2(3) . 6_556
C42 C43 C41 80.5(3) 2_656 6_556
C36 C40 C41 126.2(2) . .
C45 C44 C38 126.30(18) . .
C43 C41 C40 116.25(19) 5_656 .
C43 C41 C43 35.1(4) 5_656 6
C40 C41 C43 117.2(2) . 6
C43 C41 C41 68.6(3) 5_656 2_655
C40 C41 C41 88.6(2) . 2_655
C43 C41 C41 37.8(2) 6 2_655
C39 C46 C47 120.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.9631(15) .
Co1 O1 2.0138(11) .
Co1 N5 2.0194(12) 3
Co1 N1 2.0318(10) .
Co1 O6 2.3820(18) .
Co1 C34 2.4977(18) .
Co2 O2 1.9242(9) 2_656
Co2 O2 1.9242(9) .
Co2 N3 2.0163(12) 1_656
Co2 N3 2.0163(12) 2
S1 O4 1.4312(13) .
S1 O3 1.4356(10) .
S1 O1 1.4789(10) .
S1 O2 1.5003(11) .
O5 C34 1.159(3) .
O6 C34 1.231(3) .
N1 C1 1.3038(15) .
N1 C2 1.369(2) .
N2 C1 1.3381(15) .
N2 C3 1.378(2) .
N2 C4 1.4211(14) .
N3 C22 1.3224(16) .
N3 C23 1.404(3) .
N3 Co2 2.0163(12) 1_454
N4 C22 1.310(2) .
N4 C24 1.430(2) .
N4 C19 1.4352(18) .
N5 C31 1.3248(16) .
N5 C32 1.381(2) .
N5 Co1 2.0194(12) 3_445
N6 C31 1.357(2) .
N6 C33 1.3714(19) .
N6 C28 1.4303(16) .
C1 H1 0.9300 .
C2 C3 1.332(2) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.3778(18) .
C4 C5 1.3848(17) .
C5 C6 1.3747(17) .
C5 H5 0.9300 .
C6 C7 1.3530(17) .
C6 H6 0.9300 .
C7 C8 1.3894(16) .
C7 C10 1.4851(15) .
C8 C9 1.3680(17) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C15 1.3959(17) .
C10 C11 1.4065(15) .
C11 C12 1.3916(16) .
C11 H11 0.9300 .
C12 C13 1.3908(18) .
C12 C16 1.4912(17) .
C13 C14 1.3908(16) .
C13 H13 0.9300 .
C14 C15 1.3791(16) .
C14 C25 1.4884(17) .
C15 H15 0.9300 .
C16 C17 1.320(2) .
C16 C21 1.430(2) .
C17 C18 1.415(2) .
C17 H17 0.9300 .
C18 C19 1.286(2) .
C18 H18 0.9300 .
C19 C20 1.423(3) .
C20 C21 1.386(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.346(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.3838(19) .
C25 C26 1.392(2) .
C26 C27 1.4148(19) .
C26 H26 0.9300 .
C27 C28 1.359(2) .
C27 H27 0.9300 .
C28 C29 1.371(2) .
C29 C30 1.4018(18) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.348(2) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.522(2) .
C35 C36 1.4361(16) .
C35 C37 1.4444(12) .
C35 C39 1.4718(13) .
C35 C38 1.4736(17) .
C36 C40 1.4380(15) .
C36 C37 1.519(2) 5_656
C37 C42 1.446(2) .
C37 C36 1.519(2) 5_656
C38 C39 1.402(2) 5_656
C38 C44 1.4796(16) .
C39 C38 1.402(2) 5_656
C39 C46 1.476(2) .
C45 C47 1.387(6) 5_656
C45 C44 1.471(3) .
C47 C45 1.387(6) 5_656
C47 C46 1.481(2) .
C42 C43 1.440(3) .
C42 C43 1.672(6) 2_656
C43 C43 1.183(14) 2_656
C43 C41 1.307(7) 5_656
C43 C42 1.672(6) 2_656
C43 C41 1.983(8) 6_556
C40 C41 1.447(3) .
C41 C43 1.307(7) 5_656
C41 C43 1.983(8) 6
C41 C41 2.043(9) 2_655
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
_geom_torsion_site_symmetry_4
O4 S1 O1 Co1 -14.07(9) . .
O3 S1 O1 Co1 108.25(8) . .
O2 S1 O1 Co1 -134.64(6) . .
O5 Co1 O1 S1 80.86(9) . .
N5 Co1 O1 S1 -59.21(7) 3 .
N1 Co1 O1 S1 -164.47(7) . .
O6 Co1 O1 S1 99.94(17) . .
C34 Co1 O1 S1 84.88(10) . .
O4 S1 O2 Co2 -43.27(11) . .
O3 S1 O2 Co2 -167.99(9) . .
O1 S1 O2 Co2 74.96(10) . .
O2 Co2 O2 S1 154.42(12) 2_656 .
N3 Co2 O2 S1 41.21(10) 1_656 .
N3 Co2 O2 S1 -83.41(10) 2 .
O1 Co1 O5 C34 173.37(15) . .
N5 Co1 O5 C34 -61.17(17) 3 .
N1 Co1 O5 C34 73.85(17) . .
O6 Co1 O5 C34 1.19(14) . .
O5 Co1 O6 C34 -1.10(13) . .
O1 Co1 O6 C34 -23.5(3) . .
N5 Co1 O6 C34 136.35(14) 3 .
N1 Co1 O6 C34 -119.61(14) . .
O5 Co1 N1 C1 -64.25(14) . .
O1 Co1 N1 C1 -171.89(12) . .
N5 Co1 N1 C1 82.06(12) 3 .
O6 Co1 N1 C1 -11.96(12) . .
C34 Co1 N1 C1 -37.74(13) . .
O5 Co1 N1 C2 129.26(13) . .
O1 Co1 N1 C2 21.62(13) . .
N5 Co1 N1 C2 -84.44(13) 3 .
O6 Co1 N1 C2 -178.46(13) . .
C34 Co1 N1 C2 155.77(13) . .
C2 N1 C1 N2 -0.23(16) . .
Co1 N1 C1 N2 -168.55(9) . .
C3 N2 C1 N1 0.82(16) . .
C4 N2 C1 N1 177.36(12) . .
C1 N1 C2 C3 -0.5(2) . .
Co1 N1 C2 C3 168.99(12) . .
N1 C2 C3 N2 1.0(2) . .
C1 N2 C3 C2 -1.06(19) . .
C4 N2 C3 C2 -177.64(14) . .
C1 N2 C4 C9 26.3(2) . .
C3 N2 C4 C9 -157.90(16) . .
C1 N2 C4 C5 -152.72(14) . .
C3 N2 C4 C5 23.1(2) . .
C9 C4 C5 C6 1.0(2) . .
N2 C4 C5 C6 179.98(14) . .
C4 C5 C6 C7 -0.7(2) . .
C5 C6 C7 C8 -1.2(2) . .
C5 C6 C7 C10 174.19(14) . .
C6 C7 C8 C9 2.9(2) . .
C10 C7 C8 C9 -172.49(14) . .
C7 C8 C9 C4 -2.6(2) . .
C5 C4 C9 C8 0.6(2) . .
N2 C4 C9 C8 -178.36(14) . .
C6 C7 C10 C15 -155.72(14) . .
C8 C7 C10 C15 19.5(2) . .
C6 C7 C10 C11 18.4(2) . .
C8 C7 C10 C11 -166.39(13) . .
C15 C10 C11 C12 0.4(2) . .
C7 C10 C11 C12 -173.90(13) . .
C10 C11 C12 C13 2.3(2) . .
C10 C11 C12 C16 -179.60(13) . .
C11 C12 C13 C14 -3.8(2) . .
C16 C12 C13 C14 178.03(14) . .
C12 C13 C14 C15 2.7(2) . .
C12 C13 C14 C25 178.08(13) . .
C13 C14 C15 C10 0.1(2) . .
C25 C14 C15 C10 -175.35(13) . .
C11 C10 C15 C14 -1.6(2) . .
C7 C10 C15 C14 172.73(13) . .
C13 C12 C16 C17 153.69(18) . .
C11 C12 C16 C17 -24.4(2) . .
C13 C12 C16 C21 -32.9(2) . .
C11 C12 C16 C21 148.93(16) . .
C21 C16 C17 C18 9.2(3) . .
C12 C16 C17 C18 -177.24(18) . .
C16 C17 C18 C19 0.8(3) . .
C17 C18 C19 C20 -12.6(3) . .
C17 C18 C19 N4 176.28(18) . .
C22 N4 C19 C18 -47.8(3) . .
C24 N4 C19 C18 139.5(2) . .
C22 N4 C19 C20 141.04(18) . .
C24 N4 C19 C20 -31.7(3) . .
C18 C19 C20 C21 13.8(3) . .
N4 C19 C20 C21 -174.71(18) . .
C19 C20 C21 C16 -3.8(3) . .
C17 C16 C21 C20 -7.4(3) . .
C12 C16 C21 C20 178.86(18) . .
C24 N4 C22 N3 -4.99(19) . .
C19 N4 C22 N3 -178.66(14) . .
C23 N3 C22 N4 6.52(18) . .
Co2 N3 C22 N4 174.85(10) 1_454 .
C22 N3 C23 C24 -5.7(2) . .
Co2 N3 C23 C24 -173.71(14) 1_454 .
N3 C23 C24 N4 2.8(2) . .
C22 N4 C24 C23 1.2(2) . .
C19 N4 C24 C23 175.13(17) . .
C15 C14 C25 C30 -57.73(18) . .
C13 C14 C25 C30 126.86(14) . .
C15 C14 C25 C26 121.17(15) . .
C13 C14 C25 C26 -54.24(19) . .
C30 C25 C26 C27 2.2(2) . .
C14 C25 C26 C27 -176.74(12) . .
C25 C26 C27 C28 -3.0(2) . .
C26 C27 C28 C29 3.0(2) . .
C26 C27 C28 N6 178.96(12) . .
C31 N6 C28 C27 -36.78(18) . .
C33 N6 C28 C27 149.19(14) . .
C31 N6 C28 C29 139.34(13) . .
C33 N6 C28 C29 -34.69(19) . .
C27 C28 C29 C30 -2.2(2) . .
N6 C28 C29 C30 -178.12(11) . .
C26 C25 C30 C29 -1.36(19) . .
C14 C25 C30 C29 177.57(11) . .
C28 C29 C30 C25 1.30(19) . .
C32 N5 C31 N6 1.46(14) . .
Co1 N5 C31 N6 178.65(8) 3_445 .
C33 N6 C31 N5 -2.30(14) . .
C28 N6 C31 N5 -177.44(11) . .
C31 N5 C32 C33 -0.03(15) . .
Co1 N5 C32 C33 -176.92(10) 3_445 .
N5 C32 C33 N6 -1.37(17) . .
C31 N6 C33 C32 2.20(16) . .
C28 N6 C33 C32 177.05(12) . .
Co1 O5 C34 O6 -2.2(3) . .
Co1 O5 C34 C35 176.92(13) . .
Co1 O6 C34 O5 1.8(2) . .
Co1 O6 C34 C35 -177.34(17) . .
O1 Co1 C34 O5 -8.60(19) . .
N5 Co1 C34 O5 132.93(16) 3 .
N1 Co1 C34 O5 -114.60(16) . .
O6 Co1 C34 O5 -178.0(2) . .
O5 Co1 C34 O6 178.0(2) . .
O1 Co1 C34 O6 169.38(12) . .
N5 Co1 C34 O6 -49.09(14) 3 .
N1 Co1 C34 O6 63.37(15) . .
O5 Co1 C34 C35 -14.9(7) . .
O1 Co1 C34 C35 -23.5(8) . .
N5 Co1 C34 C35 118.0(8) 3 .
N1 Co1 C34 C35 -129.5(8) . .
O6 Co1 C34 C35 167.1(9) . .
O5 C34 C35 C36 -161.72(19) . .
O6 C34 C35 C36 17.4(2) . .
Co1 C34 C35 C36 -148.6(7) . .
O5 C34 C35 C37 14.1(3) . .
O6 C34 C35 C37 -166.79(18) . .
Co1 C34 C35 C37 27.2(8) . .
O5 C34 C35 C39 -74.4(2) . .
O6 C34 C35 C39 104.73(19) . .
Co1 C34 C35 C39 -61.3(8) . .
O5 C34 C35 C38 107.5(2) . .
O6 C34 C35 C38 -73.4(2) . .
Co1 C34 C35 C38 120.6(7) . .
C37 C35 C36 C40 178.3(2) . .
C39 C35 C36 C40 -118.6(3) . .
C38 C35 C36 C40 115.0(3) . .
C34 C35 C36 C40 -6.1(3) . .
C37 C35 C36 C37 -0.2(2) . 5_656
C39 C35 C36 C37 62.88(13) . 5_656
C38 C35 C36 C37 -63.50(13) . 5_656
C34 C35 C36 C37 175.35(13) . 5_656
C36 C35 C37 C42 165.7(4) . .
C39 C35 C37 C42 102.5(4) . .
C38 C35 C37 C42 -131.2(4) . .
C34 C35 C37 C42 -9.7(4) . .
C36 C35 C37 C36 0.2(2) . 5_656
C39 C35 C37 C36 -62.97(15) . 5_656
C38 C35 C37 C36 63.32(15) . 5_656
C34 C35 C37 C36 -175.21(14) . 5_656
C36 C35 C38 C39 70.79(14) . 5_656
C37 C35 C38 C39 -59.98(14) . 5_656
C39 C35 C38 C39 5.4(2) . 5_656
C34 C35 C38 C39 -176.58(15) . 5_656
C36 C35 C38 C44 -107.0(2) . .
C37 C35 C38 C44 122.2(2) . .
C39 C35 C38 C44 -172.41(18) . .
C34 C35 C38 C44 5.6(2) . .
C36 C35 C39 C38 -70.67(14) . 5_656
C37 C35 C39 C38 60.12(14) . 5_656
C38 C35 C39 C38 -5.4(2) . 5_656
C34 C35 C39 C38 176.39(14) . 5_656
C36 C35 C39 C46 105.43(18) . .
C37 C35 C39 C46 -123.78(19) . .
C38 C35 C39 C46 170.65(17) . .
C34 C35 C39 C46 -7.5(2) . .
C35 C37 C42 C43 -178.2(5) . .
C36 C37 C42 C43 -11.3(8) 5_656 .
C35 C37 C42 C43 126.2(4) . 2_656
C36 C37 C42 C43 -67.0(6) 5_656 2_656
C37 C42 C43 C43 -103.7(7) . 2_656
C37 C42 C43 C41 -2.3(11) . 5_656
C43 C42 C43 C41 101.4(6) 2_656 5_656
C37 C42 C43 C42 -124.8(8) . 2_656
C43 C42 C43 C42 -21.1(7) 2_656 2_656
C37 C42 C43 C41 -63.3(7) . 6_556
C43 C42 C43 C41 40.4(2) 2_656 6_556
C35 C36 C40 C41 -179.6(3) . .
C37 C36 C40 C41 -1.1(5) 5_656 .
C47 C45 C44 C38 -14.3(4) 5_656 .
C39 C38 C44 C45 20.2(4) 5_656 .
C35 C38 C44 C45 -161.9(2) . .
C36 C40 C41 C43 15.3(7) . 5_656
C36 C40 C41 C43 -24.1(6) . 6
C36 C40 C41 C41 -49.9(4) . 2_655
C38 C39 C46 C47 0.2(4) 5_656 .
C35 C39 C46 C47 -176.0(3) . .
C45 C47 C46 C39 -5.6(6) 5_656 .
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 0.250 0.250 0.000 317 84 ' '
2 0.750 0.750 0.000 317 84 ' '
3 0.750 0.250 0.500 317 84 ' '
4 0.250 0.750 0.500 317 84 ' '
