#------------------------------------------------------------------------------
#$Date: 2017-11-04 02:03:06 +0200 (Sat, 04 Nov 2017) $
#$Revision: 202559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/42/4514271.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_4514271
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            'C66 H48 Co3 N12 O15.25 S2'
_chemical_formula_weight         1494.07
_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                 149.190(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.904(4)
_cell_length_b                   27.653(5)
_cell_length_c                   24.028(4)
_cell_measurement_reflns_used    5758
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.0
_cell_volume                     7795(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49651
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_correction_T_min  0.8645
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.697
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8964
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1518P)²+19.8746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2666
_refine_ls_wR_factor_ref         0.2883
_reflns_number_gt                5479
_reflns_number_total             8964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b12925_si_003.cif
_cod_data_source_block           RAM
_cod_original_cell_volume        7795(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4514271
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19568(9) 0.41809(3) 0.33591(9) 0.0675(3) Uani 1 1 d . . .
Co2 Co 0.5000 0.44949(4) 0.7500 0.0494(3) Uani 1 2 d S . .
C1 C 0.5329(6) -0.0314(2) 0.1153(6) 0.0645(16) Uani 1 1 d . . .
H1 H 0.5315 -0.0583 0.0896 0.077 Uiso 1 1 calc R . .
C2 C 0.4860(5) 0.0119(2) 0.0665(5) 0.0597(15) Uani 1 1 d . . .
H2 H 0.4454 0.0211 0.0008 0.072 Uiso 1 1 calc R . .
C3 C 0.5661(5) 0.01220(17) 0.2145(4) 0.0440(11) Uani 1 1 d . . .
H3 H 0.5908 0.0228 0.2704 0.053 Uiso 1 1 calc R . .
C4 C 0.4807(4) 0.08974(17) 0.1160(4) 0.0412(11) Uani 1 1 d . . .
C5 C 0.5033(7) 0.1224(2) 0.0911(6) 0.0698(18) Uani 1 1 d . . .
H5 H 0.5349 0.1116 0.0828 0.084 Uiso 1 1 calc R . .
C6 C 0.4781(6) 0.1709(2) 0.0790(6) 0.0644(17) Uani 1 1 d . . .
H6 H 0.4927 0.1934 0.0620 0.077 Uiso 1 1 calc R . .
C7 C 0.4322(4) 0.18757(17) 0.0909(4) 0.0391(10) Uani 1 1 d . . .
C8 C 0.4145(4) 0.15497(17) 0.1183(4) 0.0411(11) Uani 1 1 d . . .
H8 H 0.3868 0.1660 0.1305 0.049 Uiso 1 1 calc R . .
C9 C 0.4362(4) 0.10563(18) 0.1287(4) 0.0429(11) Uani 1 1 d . . .
H9 H 0.4200 0.0833 0.1444 0.051 Uiso 1 1 calc R . .
C10 C 0.4047(4) 0.24002(17) 0.0747(4) 0.0383(10) Uani 1 1 d . . .
C11 C 0.3923(4) 0.26944(17) 0.0177(4) 0.0406(10) Uani 1 1 d . . .
H11 H 0.3984 0.2554 -0.0133 0.049 Uiso 1 1 calc R . .
C12 C 0.3714(4) 0.31843(18) 0.0052(4) 0.0404(11) Uani 1 1 d . . .
C13 C 0.3569(4) 0.33881(18) 0.0458(4) 0.0417(11) Uani 1 1 d . . .
H13 H 0.3408 0.3724 0.0358 0.050 Uiso 1 1 calc R . .
C14 C 0.3658(4) 0.31035(17) 0.1012(4) 0.0375(10) Uani 1 1 d . . .
C15 C 0.3896(4) 0.26134(16) 0.1147(3) 0.0336(9) Uani 1 1 d . . .
H15 H 0.3958 0.2418 0.1521 0.040 Uiso 1 1 calc R . .
C16 C 0.3664(4) 0.3489(2) -0.0507(4) 0.0451(12) Uani 1 1 d . . .
C17 C 0.4310(5) 0.3355(2) -0.0433(5) 0.0500(13) Uani 1 1 d . . .
H17 H 0.4795 0.3081 -0.0011 0.060 Uiso 1 1 calc R . .
C18 C 0.4260(6) 0.3617(2) -0.0968(5) 0.0596(15) Uani 1 1 d . . .
H18 H 0.4709 0.3521 -0.0911 0.072 Uiso 1 1 calc R . .
C19 C 0.3561(5) 0.4013(2) -0.1578(5) 0.0502(13) Uani 1 1 d . . .
C20 C 0.2952(5) 0.4172(2) -0.1618(5) 0.0610(16) Uani 1 1 d . . .
H20 H 0.2510 0.4459 -0.1999 0.073 Uiso 1 1 calc R . .
C21 C 0.2996(5) 0.3902(2) -0.1090(5) 0.0558(14) Uani 1 1 d . . .
H21 H 0.2564 0.4003 -0.1130 0.067 Uiso 1 1 calc R . .
C22 C 0.4348(5) 0.4293(2) -0.1824(5) 0.0546(14) Uani 1 1 d . . .
H22 H 0.5100 0.4181 -0.1141 0.065 Uiso 1 1 calc R . .
C23 C 0.2904(6) 0.4606(2) -0.3401(5) 0.0605(15) Uani 1 1 d . . .
H23 H 0.2423 0.4754 -0.4063 0.073 Uiso 1 1 calc R . .
C24 C 0.2584(6) 0.4478(2) -0.3136(5) 0.0644(17) Uani 1 1 d . . .
H24 H 0.1856 0.4523 -0.3567 0.077 Uiso 1 1 calc R . .
C25 C 0.3552(4) 0.33326(16) 0.1487(4) 0.0365(10) Uani 1 1 d . . .
C26 C 0.3580(5) 0.38335(19) 0.1568(5) 0.0543(14) Uani 1 1 d . . .
H26 H 0.3629 0.4031 0.1285 0.065 Uiso 1 1 calc R . .
C27 C 0.3538(6) 0.4051(2) 0.2054(5) 0.0572(14) Uani 1 1 d . . .
H27 H 0.3567 0.4393 0.2111 0.069 Uiso 1 1 calc R . .
C28 C 0.3453(4) 0.37598(19) 0.2459(4) 0.0451(11) Uani 1 1 d . . .
C29 C 0.3401(4) 0.32698(19) 0.2368(4) 0.0421(11) Uani 1 1 d . . .
H29 H 0.3331 0.3075 0.2635 0.051 Uiso 1 1 calc R . .
C30 C 0.3449(4) 0.30534(18) 0.1887(4) 0.0388(10) Uani 1 1 d . . .
H30 H 0.3411 0.2711 0.1828 0.047 Uiso 1 1 calc R . .
C31 C 0.4031(5) 0.4390(2) 0.3628(5) 0.0553(14) Uani 1 1 d . A .
H31 H 0.4570 0.4565 0.3854 0.066 Uiso 1 1 calc R . .
C32 C 0.3709(6) 0.4483(2) 0.3893(5) 0.0601(15) Uani 1 1 d . . .
H32 H 0.3991 0.4741 0.4346 0.072 Uiso 1 1 calc R A .
C33 C 0.2768(5) 0.3858(2) 0.2860(5) 0.0526(13) Uani 1 1 d . . .
H33 H 0.2262 0.3590 0.2443 0.063 Uiso 1 1 calc R A .
N1 N 0.2917(4) 0.41514(16) 0.3415(4) 0.0554(12) Uani 1 1 d . A .
N2 N 0.3421(4) 0.39895(16) 0.2965(4) 0.0469(10) Uani 1 1 d . A .
N3 N 0.4019(4) 0.44887(18) -0.2570(4) 0.0543(11) Uani 1 1 d . . .
N4 N 0.3519(4) 0.42714(17) -0.2128(4) 0.0499(11) Uani 1 1 d . . .
N5 N 0.5837(4) -0.03117(16) 0.2093(4) 0.0515(11) Uani 1 1 d . . .
N6 N 0.5084(4) 0.04020(15) 0.1307(3) 0.0438(9) Uani 1 1 d . . .
O9 O 0.0869(6) 0.35997(18) 0.2214(7) 0.117(2) Uani 1 1 d . A .
O10 O 0.2881(13) 0.3637(3) 0.4552(12) 0.233(6) Uani 1 1 d . A .
O12 O 0.5000 0.5204(3) 0.7500 0.219(8) Uani 1 2 d S A .
S1 S 0.3074(4) 0.49720(14) 0.5121(3) 0.0727(11) Uani 0.686(8) 1 d PDU A 1
O1 O 0.2991(9) 0.4731(4) 0.4520(9) 0.097(5) Uani 0.686(8) 1 d PDU A 1
O2 O 0.3651(10) 0.4625(5) 0.5962(10) 0.183(7) Uani 0.686(8) 1 d PDU A 1
O3 O 0.3802(9) 0.5378(4) 0.5666(9) 0.172(6) Uani 0.686(8) 1 d PDU A 1
O4 O 0.1991(7) 0.5068(3) 0.4461(6) 0.109(3) Uani 0.686(8) 1 d PDU A 1
O11 O 0.1006(8) 0.4226(2) 0.3368(8) 0.092(3) Uani 0.686(8) 1 d P A 1
S2 S 0.2684(5) 0.4703(3) 0.4835(5) 0.057(2) Uani 0.314(8) 1 d PDU A 2
O5 O 0.3065(15) 0.4655(7) 0.4584(15) 0.061(7) Uani 0.314(8) 1 d PDU A 2
O6 O 0.3424(9) 0.4423(4) 0.5775(8) 0.037(3) Uani 0.314(8) 1 d PDU A 2
O7 O 0.279(2) 0.5197(5) 0.5073(16) 0.127(10) Uani 0.314(8) 1 d PDU A 2
O8 O 0.1573(14) 0.4553(8) 0.3974(13) 0.147(10) Uani 0.314(8) 1 d PDU A 2
O13 O 0.5000 0.3687(4) 0.7500 0.070(4) Uani 0.573(16) 2 d SP A 1
O14 O 0.436(2) 0.3819(8) 0.675(2) 0.070(4) Uani 0.214(8) 1 d P A 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'
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
O5 Co1 O1 5.9(8) . .
O5 Co1 N1 89.7(4) . .
O1 Co1 N1 91.1(3) . .
O5 Co1 N5 97.0(5) . 3_455
O1 Co1 N5 91.2(4) . 3_455
N1 Co1 N5 91.56(18) . 3_455
O5 Co1 O10 86.8(7) . .
O1 Co1 O10 92.3(5) . .
N1 Co1 O10 96.4(3) . .
N5 Co1 O10 171.2(4) 3_455 .
O5 Co1 O9 171.6(5) . .
O1 Co1 O9 175.4(3) . .
N1 Co1 O9 93.0(2) . .
N5 Co1 O9 90.8(2) 3_455 .
O10 Co1 O9 85.0(5) . .
O5 Co1 O11 88.0(5) . .
O1 Co1 O11 86.7(4) . .
N1 Co1 O11 177.6(3) . .
N5 Co1 O11 89.4(2) 3_455 .
O10 Co1 O11 82.9(3) . .
O9 Co1 O11 89.2(3) . .
O5 Co1 S2 31.1(4) . .
O1 Co1 S2 31.0(3) . .
N1 Co1 S2 120.6(2) . .
N5 Co1 S2 98.85(18) 3_455 .
O10 Co1 S2 80.3(3) . .
O9 Co1 S2 144.5(2) . .
O11 Co1 S2 57.1(3) . .
O2 Co2 O2 158.6(8) 2_656 .
O2 Co2 O12 79.3(4) 2_656 .
O2 Co2 O12 79.3(4) . .
O2 Co2 O14 127.1(9) 2_656 .
O2 Co2 O14 74.3(9) . .
O12 Co2 O14 153.6(8) . .
O2 Co2 O14 74.3(9) 2_656 2_656
O2 Co2 O14 127.1(9) . 2_656
O12 Co2 O14 153.6(8) . 2_656
O14 Co2 O14 52.9(16) . 2_656
O2 Co2 N3 89.9(4) 2_656 1_556
O2 Co2 N3 90.3(4) . 1_556
O12 Co2 N3 90.47(14) . 1_556
O14 Co2 N3 90.9(6) . 1_556
O14 Co2 N3 88.2(6) 2_656 1_556
O2 Co2 N3 90.3(4) 2_656 2_655
O2 Co2 N3 89.9(4) . 2_655
O12 Co2 N3 90.47(14) . 2_655
O14 Co2 N3 88.2(6) . 2_655
O14 Co2 N3 90.9(6) 2_656 2_655
N3 Co2 N3 179.1(3) 1_556 2_655
O2 Co2 O6 16.5(5) 2_656 2_656
O2 Co2 O6 173.4(5) . 2_656
O12 Co2 O6 95.3(3) . 2_656
O14 Co2 O6 110.9(8) . 2_656
O14 Co2 O6 58.4(8) 2_656 2_656
N3 Co2 O6 93.6(3) 1_556 2_656
N3 Co2 O6 86.3(3) 2_655 2_656
O2 Co2 O6 173.4(5) 2_656 .
O2 Co2 O6 16.5(5) . .
O12 Co2 O6 95.3(3) . .
O14 Co2 O6 58.4(8) . .
O14 Co2 O6 110.9(9) 2_656 .
N3 Co2 O6 86.3(3) 1_556 .
N3 Co2 O6 93.6(3) 2_655 .
O6 Co2 O6 169.3(6) 2_656 .
O2 Co2 O13 100.7(4) 2_656 .
O2 Co2 O13 100.7(4) . .
O12 Co2 O13 180.000(3) . .
O14 Co2 O13 26.4(8) . .
O14 Co2 O13 26.4(8) 2_656 .
N3 Co2 O13 89.53(14) 1_556 .
N3 Co2 O13 89.53(14) 2_655 .
O6 Co2 O13 84.7(3) 2_656 .
O6 Co2 O13 84.7(3) . .
C2 C1 N5 109.9(5) . .
C2 C1 H1 125.1 . .
N5 C1 H1 125.1 . .
C1 C2 N6 106.2(5) . .
C1 C2 H2 126.9 . .
N6 C2 H2 126.9 . .
N5 C3 N6 111.7(5) . .
N5 C3 H3 124.1 . .
N6 C3 H3 124.1 . .
C9 C4 C5 120.5(5) . .
C9 C4 N6 121.0(4) . .
C5 C4 N6 118.4(5) . .
C6 C5 C4 118.1(5) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C7 C6 C5 122.1(5) . .
C7 C6 H6 118.9 . .
C5 C6 H6 118.9 . .
C8 C7 C6 118.2(5) . .
C8 C7 C10 122.2(4) . .
C6 C7 C10 119.6(4) . .
C7 C8 C9 121.4(4) . .
C7 C8 H8 119.3 . .
C9 C8 H8 119.3 . .
C4 C9 C8 119.7(4) . .
C4 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C15 117.8(4) . .
C11 C10 C7 120.4(4) . .
C15 C10 C7 121.8(4) . .
C12 C11 C10 121.7(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 119.5(4) . .
C11 C12 C16 119.3(4) . .
C13 C12 C16 121.2(5) . .
C12 C13 C14 120.7(5) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 118.5(4) . .
C15 C14 C25 121.5(4) . .
C13 C14 C25 120.0(4) . .
C14 C15 C10 121.9(4) . .
C14 C15 H15 119.1 . .
C10 C15 H15 119.1 . .
C17 C16 C21 118.7(4) . .
C17 C16 C12 118.9(5) . .
C21 C16 C12 122.4(4) . .
C16 C17 C18 120.9(5) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.8(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 120.5(5) . .
C18 C19 N4 118.5(5) . .
C20 C19 N4 121.0(5) . .
C19 C20 C21 119.0(5) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C16 C21 C20 120.9(5) . .
C16 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
N3 C22 N4 113.1(5) . .
N3 C22 H22 123.5 . .
N4 C22 H22 123.5 . .
N3 C23 C24 109.6(5) . .
N3 C23 H23 125.2 . .
C24 C23 H23 125.2 . .
N4 C24 C23 106.4(5) . .
N4 C24 H24 126.8 . .
C23 C24 H24 126.8 . .
C26 C25 C30 117.7(4) . .
C26 C25 C14 120.7(4) . .
C30 C25 C14 121.6(4) . .
C27 C26 C25 121.4(5) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C26 C27 C28 119.2(5) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C29 C28 C27 120.5(5) . .
C29 C28 N2 121.1(4) . .
C27 C28 N2 118.4(5) . .
C28 C29 C30 120.3(4) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 121.0(5) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C32 C31 N2 106.1(5) . .
C32 C31 H31 127.0 . .
N2 C31 H31 127.0 . .
C31 C32 N1 110.0(5) . .
C31 C32 H32 125.0 . .
N1 C32 H32 125.0 . .
N1 C33 N2 111.2(5) . .
N1 C33 H33 124.4 . .
N2 C33 H33 124.4 . .
C33 N1 C32 105.4(5) . .
C33 N1 Co1 127.6(4) . .
C32 N1 Co1 126.3(4) . .
C33 N2 C31 107.3(4) . .
C33 N2 C28 125.9(5) . .
C31 N2 C28 126.8(4) . .
C22 N3 C23 104.6(5) . .
C22 N3 Co2 124.6(4) . 1_554
C23 N3 Co2 130.1(4) . 1_554
C22 N4 C24 106.3(4) . .
C22 N4 C19 125.8(5) . .
C24 N4 C19 127.2(5) . .
C3 N5 C1 105.3(5) . .
C3 N5 Co1 124.7(4) . 3_545
C1 N5 Co1 128.8(4) . 3_545
C3 N6 C2 106.8(4) . .
C3 N6 C4 125.4(4) . .
C2 N6 C4 127.8(5) . .
O4 S1 O3 115.4(5) . .
O4 S1 O1 111.6(5) . .
O3 S1 O1 109.2(5) . .
O4 S1 O2 107.8(5) . .
O3 S1 O2 107.0(5) . .
O1 S1 O2 105.2(5) . .
S1 O1 Co1 134.0(6) . .
S1 O2 Co2 145.5(9) . .
O8 S2 O6 111.6(7) . .
O8 S2 O7 110.6(7) . .
O6 S2 O7 109.1(7) . .
O8 S2 O5 110.5(7) . .
O6 S2 O5 107.1(7) . .
O7 S2 O5 107.8(7) . .
O8 S2 Co1 66.7(8) . .
O6 S2 Co1 110.3(5) . .
O7 S2 Co1 138.1(7) . .
O5 S2 Co1 46.2(8) . .
S2 O5 Co1 102.7(10) . .
S2 O6 Co2 139.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 1.997(19) .
Co1 O1 2.087(10) .
Co1 N1 2.087(5) .
Co1 N5 2.097(5) 3_455
Co1 O10 2.130(8) .
Co1 O9 2.141(6) .
Co1 O11 2.200(6) .
Co1 S2 2.699(7) .
Co2 O2 1.929(11) 2_656
Co2 O2 1.929(11) .
Co2 O12 1.961(9) .
Co2 O14 2.09(2) .
Co2 O14 2.09(2) 2_656
Co2 N3 2.104(4) 1_556
Co2 N3 2.104(4) 2_655
Co2 O6 2.133(10) 2_656
Co2 O6 2.133(10) .
Co2 O13 2.234(11) .
C1 C2 1.341(9) .
C1 N5 1.391(8) .
C1 H1 0.9500 .
C2 N6 1.377(7) .
C2 H2 0.9500 .
C3 N5 1.306(6) .
C3 N6 1.353(6) .
C3 H3 0.9500 .
C4 C9 1.362(7) .
C4 C5 1.406(7) .
C4 N6 1.421(6) .
C5 C6 1.389(8) .
C5 H5 0.9500 .
C6 C7 1.384(7) .
C6 H6 0.9500 .
C7 C8 1.367(6) .
C7 C10 1.494(7) .
C8 C9 1.400(7) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.397(6) .
C10 C15 1.401(6) .
C11 C12 1.381(7) .
C11 H11 0.9500 .
C12 C13 1.391(7) .
C12 C16 1.504(6) .
C13 C14 1.403(6) .
C13 H13 0.9500 .
C14 C15 1.391(6) .
C14 C25 1.496(6) .
C15 H15 0.9500 .
C16 C17 1.380(7) .
C16 C21 1.388(8) .
C17 C18 1.392(7) .
C17 H17 0.9500 .
C18 C19 1.373(8) .
C18 H18 0.9500 .
C19 C20 1.386(7) .
C19 N4 1.431(6) .
C20 C21 1.397(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 N3 1.324(6) .
C22 N4 1.325(7) .
C22 H22 0.9500 .
C23 N3 1.362(8) .
C23 C24 1.367(7) .
C23 H23 0.9500 .
C24 N4 1.367(8) .
C24 H24 0.9500 .
C25 C26 1.393(7) .
C25 C30 1.403(6) .
C26 C27 1.389(7) .
C26 H26 0.9500 .
C27 C28 1.398(7) .
C27 H27 0.9500 .
C28 C29 1.361(7) .
C28 N2 1.429(6) .
C29 C30 1.387(6) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.350(8) .
C31 N2 1.375(7) .
C31 H31 0.9500 .
C32 N1 1.368(8) .
C32 H32 0.9500 .
C33 N1 1.330(7) .
C33 N2 1.335(7) .
C33 H33 0.9500 .
N3 Co2 2.104(4) 1_554
N5 Co1 2.097(5) 3_545
S1 O4 1.407(7) .
S1 O3 1.415(8) .
S1 O1 1.448(8) .
S1 O2 1.471(9) .
S2 O8 1.374(19) .
S2 O6 1.414(10) .
S2 O7 1.419(12) .
S2 O5 1.430(12) .
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
N5 C1 C2 N6 0.7(7) . .
C9 C4 C5 C6 -0.5(10) . .
N6 C4 C5 C6 -178.8(6) . .
C4 C5 C6 C7 0.1(11) . .
C5 C6 C7 C8 1.7(10) . .
C5 C6 C7 C10 -178.8(6) . .
C6 C7 C8 C9 -3.3(8) . .
C10 C7 C8 C9 177.2(5) . .
C5 C4 C9 C8 -1.0(8) . .
N6 C4 C9 C8 177.2(5) . .
C7 C8 C9 C4 2.9(8) . .
C8 C7 C10 C11 -161.5(5) . .
C6 C7 C10 C11 19.0(7) . .
C8 C7 C10 C15 18.0(7) . .
C6 C7 C10 C15 -161.5(5) . .
C15 C10 C11 C12 3.1(7) . .
C7 C10 C11 C12 -177.4(4) . .
C10 C11 C12 C13 -3.1(7) . .
C10 C11 C12 C16 176.0(4) . .
C11 C12 C13 C14 1.4(7) . .
C16 C12 C13 C14 -177.7(4) . .
C12 C13 C14 C15 0.1(7) . .
C12 C13 C14 C25 177.3(4) . .
C13 C14 C15 C10 0.0(7) . .
C25 C14 C15 C10 -177.1(4) . .
C11 C10 C15 C14 -1.6(7) . .
C7 C10 C15 C14 178.9(4) . .
C11 C12 C16 C17 -30.0(7) . .
C13 C12 C16 C17 149.1(5) . .
C11 C12 C16 C21 150.4(5) . .
C13 C12 C16 C21 -30.5(8) . .
C21 C16 C17 C18 -2.7(9) . .
C12 C16 C17 C18 177.8(5) . .
C16 C17 C18 C19 0.0(9) . .
C17 C18 C19 C20 3.6(10) . .
C17 C18 C19 N4 -179.3(5) . .
C18 C19 C20 C21 -4.4(10) . .
N4 C19 C20 C21 178.5(6) . .
C17 C16 C21 C20 1.8(9) . .
C12 C16 C21 C20 -178.7(6) . .
C19 C20 C21 C16 1.8(10) . .
N3 C23 C24 N4 -0.9(8) . .
C15 C14 C25 C26 165.0(5) . .
C13 C14 C25 C26 -12.2(7) . .
C15 C14 C25 C30 -13.5(7) . .
C13 C14 C25 C30 169.3(4) . .
C30 C25 C26 C27 1.7(8) . .
C14 C25 C26 C27 -176.8(5) . .
C25 C26 C27 C28 -0.7(9) . .
C26 C27 C28 C29 -0.7(9) . .
C26 C27 C28 N2 179.5(5) . .
C27 C28 C29 C30 1.0(8) . .
N2 C28 C29 C30 -179.1(4) . .
C28 C29 C30 C25 0.0(7) . .
C26 C25 C30 C29 -1.3(7) . .
C14 C25 C30 C29 177.2(4) . .
N2 C31 C32 N1 0.1(7) . .
N2 C33 N1 C32 -0.1(7) . .
N2 C33 N1 Co1 170.1(4) . .
C31 C32 N1 C33 0.0(7) . .
C31 C32 N1 Co1 -170.4(4) . .
O5 Co1 N1 C33 173.3(7) . .
O1 Co1 N1 C33 179.0(6) . .
N5 Co1 N1 C33 -89.7(5) 3_455 .
O10 Co1 N1 C33 86.6(6) . .
O9 Co1 N1 C33 1.2(5) . .
O11 Co1 N1 C33 157(5) . .
S2 Co1 N1 C33 169.1(5) . .
O5 Co1 N1 C32 -18.4(7) . .
O1 Co1 N1 C32 -12.7(6) . .
N5 Co1 N1 C32 78.6(5) 3_455 .
O10 Co1 N1 C32 -105.1(6) . .
O9 Co1 N1 C32 169.5(5) . .
O11 Co1 N1 C32 -34(6) . .
S2 Co1 N1 C32 -22.6(6) . .
N1 C33 N2 C31 0.2(6) . .
N1 C33 N2 C28 -178.6(5) . .
C32 C31 N2 C33 -0.2(7) . .
C32 C31 N2 C28 178.6(5) . .
C29 C28 N2 C33 -39.5(8) . .
C27 C28 N2 C33 140.3(6) . .
C29 C28 N2 C31 141.8(6) . .
C27 C28 N2 C31 -38.3(8) . .
N4 C22 N3 C23 1.0(7) . .
N4 C22 N3 Co2 -170.5(4) . 1_554
C24 C23 N3 C22 0.0(7) . .
C24 C23 N3 Co2 170.8(4) . 1_554
N3 C22 N4 C24 -1.5(7) . .
N3 C22 N4 C19 169.5(5) . .
C23 C24 N4 C22 1.4(7) . .
C23 C24 N4 C19 -169.5(6) . .
C18 C19 N4 C22 -27.0(9) . .
C20 C19 N4 C22 150.1(6) . .
C18 C19 N4 C24 142.2(7) . .
C20 C19 N4 C24 -40.7(9) . .
N6 C3 N5 C1 -0.8(6) . .
N6 C3 N5 Co1 167.5(3) . 3_545
C2 C1 N5 C3 0.1(7) . .
C2 C1 N5 Co1 -167.6(4) . 3_545
N5 C3 N6 C2 1.3(6) . .
N5 C3 N6 C4 -176.9(4) . .
C1 C2 N6 C3 -1.2(6) . .
C1 C2 N6 C4 177.0(5) . .
C9 C4 N6 C3 -46.2(7) . .
C5 C4 N6 C3 132.0(6) . .
C9 C4 N6 C2 136.0(6) . .
C5 C4 N6 C2 -45.8(8) . .
O4 S1 O1 Co1 -41.1(12) . .
O3 S1 O1 Co1 -169.9(10) . .
O2 S1 O1 Co1 75.6(11) . .
O5 Co1 O1 S1 -96(6) . .
N1 Co1 O1 S1 -172.6(10) . .
N5 Co1 O1 S1 95.8(10) 3_455 .
O10 Co1 O1 S1 -76.2(10) . .
O9 Co1 O1 S1 -21(5) . .
O11 Co1 O1 S1 6.5(10) . .
S2 Co1 O1 S1 -9.4(5) . .
O4 S1 O2 Co2 -125.8(13) . .
O3 S1 O2 Co2 -1.1(15) . .
O1 S1 O2 Co2 115.0(14) . .
O2 Co2 O2 S1 26.1(13) 2_656 .
O12 Co2 O2 S1 26.1(13) . .
O14 Co2 O2 S1 -152.5(16) . .
O14 Co2 O2 S1 -155.5(14) 2_656 .
N3 Co2 O2 S1 116.6(14) 1_556 .
N3 Co2 O2 S1 -64.4(14) 2_655 .
O6 Co2 O2 S1 -10(6) 2_656 .
O6 Co2 O2 S1 -168(3) . .
O13 Co2 O2 S1 -153.9(13) . .
O5 Co1 S2 O8 159.8(11) . .
O1 Co1 S2 O8 148.4(11) . .
N1 Co1 S2 O8 168.1(8) . .
N5 Co1 S2 O8 70.9(8) 3_455 .
O10 Co1 S2 O8 -100.2(8) . .
O9 Co1 S2 O8 -33.2(8) . .
O11 Co1 S2 O8 -12.5(8) . .
O5 Co1 S2 O6 -94.6(10) . .
O1 Co1 S2 O6 -106.0(10) . .
N1 Co1 S2 O6 -86.4(6) . .
N5 Co1 S2 O6 176.5(6) 3_455 .
O10 Co1 S2 O6 5.3(7) . .
O9 Co1 S2 O6 72.4(7) . .
O11 Co1 S2 O6 93.1(7) . .
O5 Co1 S2 O7 64.4(14) . .
O1 Co1 S2 O7 53.0(17) . .
N1 Co1 S2 O7 72.7(15) . .
N5 Co1 S2 O7 -24.5(15) 3_455 .
O10 Co1 S2 O7 164.4(16) . .
O9 Co1 S2 O7 -128.6(15) . .
O11 Co1 S2 O7 -107.9(15) . .
O1 Co1 S2 O5 -11.4(14) . .
N1 Co1 S2 O5 8.2(10) . .
N5 Co1 S2 O5 -88.9(10) 3_455 .
O10 Co1 S2 O5 100.0(10) . .
O9 Co1 S2 O5 167.0(10) . .
O11 Co1 S2 O5 -172.3(10) . .
O8 S2 O5 Co1 -19.8(11) . .
O6 S2 O5 Co1 102.0(10) . .
O7 S2 O5 Co1 -140.7(9) . .
O1 Co1 O5 S2 84(5) . .
N1 Co1 O5 S2 -172.9(8) . .
N5 Co1 O5 S2 95.5(8) 3_455 .
O10 Co1 O5 S2 -76.5(8) . .
O9 Co1 O5 S2 -64(4) . .
O11 Co1 O5 S2 6.4(8) . .
O8 S2 O6 Co2 -151.1(12) . .
O7 S2 O6 Co2 -28.6(14) . .
O5 S2 O6 Co2 87.9(12) . .
Co1 S2 O6 Co2 136.7(8) . .
O2 Co2 O6 S2 52(6) 2_656 .
O2 Co2 O6 S2 3.7(13) . .
O12 Co2 O6 S2 17.3(10) . .
O14 Co2 O6 S2 -159.2(13) . .
O14 Co2 O6 S2 -165.9(11) 2_656 .
N3 Co2 O6 S2 107.4(10) 1_556 .
N3 Co2 O6 S2 -73.5(10) 2_655 .
O6 Co2 O6 S2 -162.7(10) 2_656 .
O13 Co2 O6 S2 -162.7(10) . .
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 -0.062 0.250 0.188 931 120 ' '
2 -0.189 0.750 0.561 931 120 ' '
