#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317609.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_4317609
loop_
_publ_author_name
'Roger G. Harrison'
'O. Danny Fox'
'Mark O. Meng'
'N. Kent Dalley'
'Leonard J. Barbour'
_publ_section_title
;
 Cation Control of Pore and Channel Size in Cage-Based Metal-Organic
 Porous Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              838
_journal_page_last               843
_journal_paper_doi               10.1021/ic011135o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C112 H145.5 Co4 K4 Mg2 N8 O88.5'
_chemical_formula_weight         3460.60
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.683(2)
_cell_length_b                   31.683(2)
_cell_length_c                   105.352(11)
_cell_measurement_temperature    293(2)
_cell_volume                     91585(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1106
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       111
_diffrn_reflns_limit_l_min       -115
_diffrn_reflns_number            135089
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.491
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             32211
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.897
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         14178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.897
_refine_ls_R_factor_all          0.2516
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3465
_refine_ls_wR_factor_ref         0.3901
_reflns_number_gt                4999
_reflns_number_total             14178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011135o_1.cif
_cod_data_source_block           for_Mg2K4Co412
_cod_original_cell_volume        91587(13)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C112 H145.50 Co4 K4 Mg2 N8 O88.50'
_cod_database_code               4317609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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 1.10302(9) 0.76451(9) 0.01399(3) 0.1915(11) Uani 1 1 d D . .
Co2 Co 0.86777(5) 0.53444(5) 0.0833 0.1489(15) Uani 1 2 d S . .
Co3 Co 1.33512(5) 1.00178(5) 0.0833 0.1653(17) Uani 1 2 d S . .
Mg1 Mg 0.8737(8) 0.2927(9) 0.0983(2) 0.338(10) Uiso 0.50 1 d P . .
Mg2 Mg 1.0015(11) 0.5533(11) 0.1454(3) 0.385(15) Uiso 0.50 1 d P . .
O1 O 1.2214(3) 0.7800(3) 0.04688(11) 0.165(4) Uani 1 1 d . . .
C1 C 1.3049(3) 0.7177(3) 0.05944(17) 0.201(8) Uani 1 1 d . . .
H1A H 1.3381 0.7395 0.0618 0.302 Uiso 1 1 calc R . .
H1B H 1.3038 0.7060 0.0510 0.302 Uiso 1 1 calc R . .
H1C H 1.2906 0.6907 0.0652 0.302 Uiso 1 1 calc R . .
O2 O 1.2757(3) 0.8347(3) 0.06208(13) 0.165(5) Uani 1 1 d . . .
C2 C 1.2758(4) 0.7452(4) 0.05991(18) 0.164(8) Uani 1 1 d . . .
H2A H 1.2902 0.7709 0.0535 0.196 Uiso 1 1 calc R . .
C3 C 1.2235(4) 0.7130(4) 0.05627(15) 0.146(5) Uani 1 1 d . . .
C4 C 1.1491(4) 0.6324(4) 0.05596(14) 0.133(5) Uani 1 1 d . . .
C5 C 1.1980(3) 0.6635(3) 0.05937(13) 0.132(5) Uani 1 1 d . . .
H5A H 1.2141 0.6506 0.0639 0.158 Uiso 1 1 calc R . .
C6 C 1.1261(4) 0.6533(5) 0.04899(15) 0.145(5) Uani 1 1 d . . .
C7 C 1.1495(5) 0.7024(4) 0.04591(16) 0.153(6) Uani 1 1 d . . .
C8 C 1.1966(5) 0.7307(4) 0.04987(16) 0.159(6) Uani 1 1 d . . .
C9 C 1.2261(5) 0.8120(5) 0.05666(16) 0.164(6) Uani 1 1 d . . .
H9A H 1.2022 0.7943 0.0632 0.197 Uiso 1 1 calc R . .
H9B H 1.2200 0.8371 0.0534 0.197 Uiso 1 1 calc R . .
C11 C 1.1523(4) 0.5549(4) 0.06112(15) 0.168(6) Uani 1 1 d . . .
H11A H 1.1321 0.5208 0.0630 0.253 Uiso 1 1 calc R . .
H11B H 1.1756 0.5704 0.0678 0.253 Uiso 1 1 calc R . .
H11C H 1.1692 0.5586 0.0533 0.253 Uiso 1 1 calc R . .
O11 O 1.0266(3) 0.5704(3) 0.06098(11) 0.133(3) Uani 1 1 d . . .
O12 O 1.0787(3) 0.6222(3) 0.04468(10) 0.148(3) Uani 1 1 d . . .
C12 C 1.1196(4) 0.5791(3) 0.05994(15) 0.126(5) Uani 1 1 d . . .
H12A H 1.0944 0.5613 0.0536 0.151 Uiso 1 1 calc R . .
C13 C 1.0956(4) 0.5789(3) 0.0722(2) 0.122(6) Uani 1 1 d . . .
C14 C 1.1172(4) 0.5836(3) 0.0836(3) 0.125(7) Uani 1 1 d . . .
H14A H 1.1463 0.5832 0.0838 0.150 Uiso 1 1 calc R . .
C15 C 1.0980(4) 0.5892(3) 0.0948(2) 0.124(6) Uani 1 1 d . . .
C16 C 1.0534(5) 0.5885(4) 0.0931(2) 0.123(6) Uani 1 1 d . . .
C17 C 1.0288(4) 0.5815(4) 0.0824(2) 0.110(6) Uani 1 1 d . . .
C18 C 1.0510(5) 0.5774(4) 0.0725(2) 0.116(6) Uani 1 1 d . . .
C19 C 1.0408(4) 0.6137(5) 0.05354(15) 0.149(5) Uani 1 1 d . . .
H19A H 1.0127 0.6102 0.0490 0.178 Uiso 1 1 calc R . .
H19B H 1.0521 0.6415 0.0592 0.178 Uiso 1 1 calc R . .
C21 C 1.1479(3) 0.5664(3) 0.10936(13) 0.149(5) Uani 1 1 d . . .
H21A H 1.1262 0.5327 0.1074 0.224 Uiso 1 1 calc R . .
H21B H 1.1599 0.5694 0.1179 0.224 Uiso 1 1 calc R . .
H21C H 1.1748 0.5795 0.1035 0.224 Uiso 1 1 calc R . .
O21 O 1.0854(3) 0.6511(2) 0.12073(9) 0.136(3) Uani 1 1 d . . .
O22 O 1.0328(2) 0.5956(2) 0.10530(11) 0.139(4) Uani 1 1 d . . .
C22 C 1.1209(4) 0.5943(3) 0.10817(17) 0.143(6) Uani 1 1 d . . .
H22A H 1.0944 0.5810 0.1144 0.171 Uiso 1 1 calc R . .
C23 C 1.1555(4) 0.6486(3) 0.11143(13) 0.120(4) Uani 1 1 d . . .
C24 C 1.2038(3) 0.6732(3) 0.10876(14) 0.146(5) Uani 1 1 d . . .
H24A H 1.2173 0.6573 0.1044 0.175 Uiso 1 1 calc R . .
C25 C 1.2342(4) 0.7221(4) 0.11241(16) 0.164(6) Uani 1 1 d . . .
C26 C 1.2129(4) 0.7439(4) 0.11913(14) 0.138(5) Uani 1 1 d . . .
C27 C 1.1653(4) 0.7226(4) 0.12195(14) 0.136(5) Uani 1 1 d . . .
C28 C 1.1356(4) 0.6744(4) 0.11766(14) 0.135(5) Uani 1 1 d . . .
C29 C 1.0531(4) 0.6438(4) 0.11059(14) 0.131(5) Uani 1 1 d . . .
H29A H 1.0705 0.6677 0.1040 0.157 Uiso 1 1 calc R . .
H29B H 1.0269 0.6486 0.1136 0.157 Uiso 1 1 calc R . .
O31 O 1.2963(2) 0.8432(3) 0.10568(14) 0.160(5) Uani 1 1 d . . .
C31 C 1.3136(3) 0.7205(3) 0.10841(14) 0.165(6) Uani 1 1 d . . .
H31A H 1.3474 0.7407 0.1063 0.247 Uiso 1 1 calc R . .
H31B H 1.2984 0.6942 0.1024 0.247 Uiso 1 1 calc R . .
H31C H 1.3109 0.7075 0.1168 0.247 Uiso 1 1 calc R . .
O32 O 1.2425(2) 0.7948(3) 0.12271(10) 0.166(4) Uani 1 1 d . . .
C32 C 1.2877(3) 0.7516(4) 0.10796(18) 0.163(7) Uani 1 1 d . . .
H32A H 1.3048 0.7786 0.1140 0.195 Uiso 1 1 calc R . .
C33 C 1.2873(3) 0.7736(4) 0.0954(3) 0.144(8) Uani 1 1 d . . .
C34 C 1.2841(4) 0.7516(5) 0.0838(3) 0.142(8) Uani 1 1 d . . .
H34A H 1.2842 0.7224 0.0838 0.170 Uiso 1 1 calc R . .
C35 C 1.2807(4) 0.7702(4) 0.0724(2) 0.146(8) Uani 1 1 d . . .
C36 C 1.2806(4) 0.8142(4) 0.0729(2) 0.130(7) Uani 1 1 d . . .
C37 C 1.2872(4) 0.8418(5) 0.0838(2) 0.138(9) Uani 1 1 d . . .
C38 C 1.2893(4) 0.8193(4) 0.0938(3) 0.151(9) Uani 1 1 d . . .
C39 C 1.2530(5) 0.8316(4) 0.11316(16) 0.174(7) Uani 1 1 d . . .
H39A H 1.2577 0.8610 0.1173 0.208 Uiso 1 1 calc R . .
H39B H 1.2253 0.8203 0.1075 0.208 Uiso 1 1 calc R . .
C41 C 1.1269(5) 0.7240(5) 0.0384(2) 0.153(6) Uani 1 1 d . . .
H41A H 1.1398 0.7574 0.0411 0.183 Uiso 1 1 calc R . .
H41B H 1.0922 0.7067 0.0402 0.183 Uiso 1 1 calc R . .
O43 O 1.1706(4) 0.8192(4) 0.01897(14) 0.212(6) Uani 1 1 d . . .
N41 N 1.1336(6) 0.7241(6) 0.0245(2) 0.186(6) Uani 1 1 d . . .
C42 C 1.1100(7) 0.6769(7) 0.0176(2) 0.192(7) Uani 1 1 d D . .
H42A H 1.0797 0.6539 0.0217 0.231 Uiso 1 1 calc R . .
H42B H 1.1313 0.6631 0.0174 0.231 Uiso 1 1 calc R . .
C44 C 1.1857(8) 0.7541(9) 0.02022(18) 0.213(8) Uani 1 1 d . . .
H44A H 1.1893 0.7438 0.0118 0.255 Uiso 1 1 calc R . .
H44B H 1.2068 0.7493 0.0260 0.255 Uiso 1 1 calc R . .
O41 O 1.1093(9) 0.7260(6) 0.00001(13) 0.322(13) Uani 1 1 d D . .
O42 O 1.0937(7) 0.6470(7) -0.00199(18) 0.305(8) Uani 1 1 d . . .
O44 O 1.2477(5) 0.8373(6) 0.02085(14) 0.254(7) Uani 1 1 d . . .
C43 C 1.1007(12) 0.6879(8) 0.0045(3) 0.287(18) Uani 1 1 d D . .
C45 C 1.2002(8) 0.8073(8) 0.0200(2) 0.198(8) Uani 1 1 d . . .
N51 N 0.9356(3) 0.5331(3) 0.08497(14) 0.124(4) Uani 1 1 d . . .
C51 C 0.9791(3) 0.5802(3) 0.08253(13) 0.128(5) Uani 1 1 d . . .
H51A H 0.9808 0.6030 0.0889 0.153 Uiso 1 1 calc R . .
H51B H 0.9750 0.5920 0.0744 0.153 Uiso 1 1 calc R . .
O51 O 0.8848(3) 0.5530(3) 0.10189(11) 0.162(4) Uani 1 1 d . . .
C52 C 0.9331(4) 0.5171(4) 0.0977(2) 0.156(7) Uani 1 1 d . . .
H52A H 0.9653 0.5244 0.1004 0.187 Uiso 1 1 calc R . .
H52B H 0.9119 0.4820 0.0981 0.187 Uiso 1 1 calc R . .
O52 O 0.9232(6) 0.5444(6) 0.11879(17) 0.224(9) Uani 1 1 d . . .
C53 C 0.9148(6) 0.5400(6) 0.1067(3) 0.184(11) Uani 1 1 d . . .
O53 O 0.8455(3) 0.4622(2) 0.07994(12) 0.198(5) Uani 1 1 d . . .
C54 C 0.9306(4) 0.4941(4) 0.07658(17) 0.177(7) Uani 1 1 d . . .
H54A H 0.9504 0.4810 0.0798 0.212 Uiso 1 1 calc R . .
H54B H 0.9426 0.5075 0.0682 0.212 Uiso 1 1 calc R . .
O54 O 0.8690(3) 0.4138(3) 0.07123(14) 0.245(7) Uani 1 1 d . . .
C55 C 0.8775(4) 0.4529(4) 0.07551(19) 0.196(8) Uani 1 1 d . . .
C61 C 1.1404(5) 0.7463(5) 0.1306(2) 0.152(6) Uani 1 1 d . . .
H61A H 1.1576 0.7811 0.1289 0.183 Uiso 1 1 calc R . .
H61B H 1.1073 0.7335 0.1275 0.183 Uiso 1 1 calc R . .
N61 N 1.1380(6) 0.7402(6) 0.14404(19) 0.160(5) Uani 1 1 d . . .
O61 O 1.1422(6) 0.7672(5) 0.16636(15) 0.240(7) Uani 1 1 d . . .
C62 C 1.1863(9) 0.7646(7) 0.1489(2) 0.200(9) Uani 1 1 d . . .
H62A H 1.2060 0.7952 0.1445 0.240 Uiso 1 1 calc R . .
H62B H 1.2013 0.7445 0.1478 0.240 Uiso 1 1 calc R . .
O62 O 1.2185(6) 0.7866(6) 0.16959(15) 0.267(7) Uani 1 1 d . . .
C63 C 1.1828(11) 0.7733(9) 0.1622(4) 0.248(16) Uani 1 1 d . . .
O63 O 1.0430(4) 0.7019(5) 0.14809(14) 0.210(6) Uani 1 1 d . . .
O64 O 1.0273(5) 0.6264(5) 0.14566(11) 0.210(5) Uani 1 1 d . . .
C64 C 1.1124(7) 0.6910(8) 0.14670(18) 0.195(7) Uani 1 1 d . . .
H64A H 1.1219 0.6851 0.1550 0.234 Uiso 1 1 calc R . .
H64B H 1.1200 0.6734 0.1404 0.234 Uiso 1 1 calc R . .
C65 C 1.0582(10) 0.6727(8) 0.1466(2) 0.209(10) Uani 1 1 d . . .
N71 N 1.3354(4) 0.9325(4) 0.08278(19) 0.178(8) Uani 1 1 d . . .
C71 C 1.2893(3) 0.8897(3) 0.08442(13) 0.149(6) Uani 1 1 d . . .
H71A H 1.2675 0.8897 0.0780 0.179 Uiso 1 1 calc R . .
H71B H 1.2765 0.8919 0.0926 0.179 Uiso 1 1 calc R . .
O71 O 1.3191(3) 0.9839(3) 0.06450(13) 0.167(5) Uani 1 1 d . . .
O72 O 1.3298(5) 0.9436(5) 0.0491(2) 0.228(8) Uani 1 1 d . . .
C72 C 1.3541(5) 0.9351(5) 0.0713(4) 0.26(2) Uani 1 1 d . . .
H72A H 1.3483 0.9031 0.0689 0.306 Uiso 1 1 calc R . .
H72B H 1.3890 0.9570 0.0716 0.306 Uiso 1 1 calc R . .
O73 O 1.4076(2) 1.0237(2) 0.08658(12) 0.204(5) Uani 1 1 d . . .
C73 C 1.3313(11) 0.9534(9) 0.0612(3) 0.242(18) Uani 1 1 d . . .
C74 C 1.3745(3) 0.9398(3) 0.09179(18) 0.184(8) Uani 1 1 d . . .
H74A H 1.3874 0.9188 0.0894 0.221 Uiso 1 1 calc R . .
H74B H 1.3609 0.9305 0.1003 0.221 Uiso 1 1 calc R . .
O74 O 1.4533(3) 1.0018(3) 0.09651(14) 0.240(7) Uani 1 1 d . . .
C75 C 1.4151(4) 0.9920(4) 0.0919(2) 0.206(9) Uani 1 1 d . . .
O88 O 0.7699(3) -0.0482(3) 0.08342(11) 0.196(4) Uani 1 1 d . . .
O89 O 0.6898(3) -0.0369(4) 0.09162(16) 0.225(7) Uani 1 1 d . . .
O90 O 1.0045(4) 0.5477(4) 0.13129(12) 0.188(4) Uani 1 1 d . . .
O91 O 0.6451(4) -0.1392(6) 0.0989(2) 0.141(7) Uani 0.50 1 d P . .
O92 O 0.8174(5) -0.3113(5) 0.0474(2) 0.253(8) Uani 0.75 1 d P . .
O93 O 0.9785(9) 0.5712(5) 0.16710(15) 0.431(15) Uani 1 1 d . . .
O94 O 0.6682(5) -0.2507(6) 0.1334(2) 0.347(10) Uani 1 1 d . . .
O95 O 0.7244(4) -0.4327(4) 0.06285(18) 0.312(9) Uani 1 1 d . . .
O96 O 0.6468(7) 0.0389(5) 0.0296(2) 0.434(16) Uani 1 1 d . . .
O97 O 0.8748(2) 0.3333 0.0833 0.185(6) Uani 1 2 d S . .
O98 O 0.6752(8) -0.0803(7) -0.02234(19) 0.195(8) Uani 0.50 1 d P . .
O99 O 0.729(2) -0.293(2) 0.1560(6) 0.30(3) Uiso 0.25 1 d P . .
O100 O 0.6899(5) -0.0638(5) 0.1003(2) 0.140(7) Uani 0.50 1 d P . .
O101 O 1.0816(11) 0.5611(8) 0.1410(2) 0.260(13) Uani 0.50 1 d P . .
O102 O 0.6083(10) -0.3163(9) 0.1535(2) 0.359(14) Uani 0.75 1 d P . .
O103 O 1.3380(10) 0.8710(10) 0.0355(3) 0.367(13) Uani 0.75 1 d P . .
O104 O 1.3209(13) 0.8140(14) 0.0264(4) 0.170(13) Uiso 0.25 1 d P . .
O105 O 0.8585(11) 0.1856(11) 0.1200(3) 0.140(11) Uiso 0.25 1 d P . .
O106 O 0.7791(13) 0.3604(13) 0.0629(4) 0.165(13) Uiso 0.25 1 d P . .
O108 O 0.9771(8) 0.4907(11) 0.1537(3) 0.310(18) Uani 0.50 1 d P . .
O109 O 0.6462(4) -0.1667(4) 0.0907(2) 0.125(7) Uani 0.50 1 d P . .
O110 O 0.7549(13) 0.2736(13) 0.0602(4) 0.162(13) Uiso 0.25 1 d P . .
O111 O 0.7563(11) 0.4092(11) 0.0967(3) 0.139(11) Uiso 0.25 1 d P . .
O112 O 0.8069(10) -0.1722(10) 0.0080(3) 0.398(15) Uani 0.75 1 d P . .
O113 O 0.6633(16) -0.0436(7) -0.0439(2) 0.53(3) Uani 0.75 1 d P . .
O114 O 0.6268(16) -0.0281(16) -0.0267(5) 0.189(17) Uiso 0.25 1 d P . .
O115 O 0.6039(13) -0.1325(13) -0.0298(3) 0.158(12) Uiso 0.25 1 d P . .
O116 O 0.9186(17) 0.0413(19) 0.1435(5) 0.23(2) Uiso 0.25 1 d P . .
O117 O 0.5424(17) -0.0888(16) -0.0247(5) 0.220(18) Uiso 0.25 1 d P . .
O118 O 1.3889(15) 0.9142(15) 0.0351(4) 0.166(13) Uiso 0.25 1 d P . .
O119 O 0.6182(17) -0.3402(18) 0.1409(5) 0.206(19) Uiso 0.25 1 d P . .
O121 O 0.7788(19) 0.2345(19) 0.0178(5) 0.25(2) Uiso 0.25 1 d P . .
O123 O 0.922(3) 0.039(3) 0.0239(8) 0.31(4) Uiso 0.25 1 d P . .
O124 O 0.6163(13) 0.1298(13) 0.0440(3) 0.164(13) Uiso 0.25 1 d P . .
O125 O 0.896(2) 0.027(2) 0.0215(5) 0.20(2) Uiso 0.25 1 d P . .
O126 O 0.8188(14) -0.1849(14) 0.0298(4) 0.177(14) Uiso 0.25 1 d P . .
O128 O 0.8758(14) 0.2705(14) 0.1125(4) 0.173(14) Uiso 0.25 1 d P . .
O129 O 0.923(3) 0.005(3) 0.1449(6) 0.31(3) Uiso 0.25 1 d P . .
O130 O 0.5759(18) -0.0946(19) -0.0407(5) 0.229(19) Uiso 0.25 1 d P . .
O131 O 0.7602(13) 0.2592(13) 0.0495(4) 0.163(13) Uiso 0.25 1 d P . .
O132 O 0.646(2) -0.013(2) -0.0176(6) 0.23(2) Uiso 0.25 1 d P . .
O133 O 0.7757(12) 0.3352(12) 0.0763(3) 0.153(13) Uiso 0.25 1 d P . .
O134 O 0.7426(14) 0.4093(14) 0.0833 0.290(19) Uiso 0.50 2 d SP . .
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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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
_geom_angle_publ_flag
O41 Co1 O63 92.3(8) . 18_544 ?
O41 Co1 O43 109.1(8) . . ?
O63 Co1 O43 151.4(6) 18_544 . ?
O41 Co1 O61 87.1(7) . 18_544 ?
O63 Co1 O61 111.6(6) 18_544 18_544 ?
O43 Co1 O61 89.0(6) . 18_544 ?
O41 Co1 N61 153.6(8) . 18_544 ?
O63 Co1 N61 79.4(6) 18_544 18_544 ?
O43 Co1 N61 88.3(6) . 18_544 ?
O61 Co1 N61 73.2(7) 18_544 18_544 ?
O41 Co1 N41 79.1(8) . . ?
O63 Co1 N41 88.2(6) 18_544 . ?
O43 Co1 N41 77.7(5) . . ?
O61 Co1 N41 156.4(7) 18_544 . ?
N61 Co1 N41 125.1(8) 18_544 . ?
O51 Co2 O51 147.8(4) . 18_544 ?
O51 Co2 O53 91.2(4) . 18_544 ?
O51 Co2 O53 112.5(4) 18_544 18_544 ?
O51 Co2 O53 112.5(4) . . ?
O51 Co2 O53 91.2(4) 18_544 . ?
O53 Co2 O53 86.8(5) 18_544 . ?
O51 Co2 N51 85.6(4) . 18_544 ?
O51 Co2 N51 78.9(5) 18_544 18_544 ?
O53 Co2 N51 77.6(3) 18_544 18_544 ?
O53 Co2 N51 156.5(4) . 18_544 ?
O51 Co2 N51 78.9(5) . . ?
O51 Co2 N51 85.6(5) 18_544 . ?
O53 Co2 N51 156.5(4) 18_544 . ?
O53 Co2 N51 77.6(3) . . ?
N51 Co2 N51 122.2(4) 18_544 . ?
O71 Co3 O71 149.7(5) 18_544 . ?
O71 Co3 O73 109.4(4) 18_544 18_544 ?
O71 Co3 O73 92.6(4) . 18_544 ?
O71 Co3 O73 92.6(4) 18_544 . ?
O71 Co3 O73 109.4(4) . . ?
O73 Co3 O73 87.5(4) 18_544 . ?
O71 Co3 N71 79.8(6) 18_544 18_544 ?
O71 Co3 N71 85.3(6) . 18_544 ?
O73 Co3 N71 77.3(3) 18_544 18_544 ?
O73 Co3 N71 159.5(4) . 18_544 ?
O71 Co3 N71 85.3(5) 18_544 . ?
O71 Co3 N71 79.8(6) . . ?
O73 Co3 N71 159.5(4) 18_544 . ?
O73 Co3 N71 77.3(3) . . ?
N71 Co3 N71 120.5(5) 18_544 . ?
O128 Mg1 O97 167(2) . . ?
O128 Mg1 O54 99.5(17) . 16_554 ?
O97 Mg1 O54 83.8(9) . 16_554 ?
O128 Mg1 O73 116.1(18) . 17_754 ?
O97 Mg1 O73 72.5(8) . 17_754 ?
O54 Mg1 O73 117.3(10) 16_554 17_754 ?
O90 Mg2 O108 110(2) . . ?
O90 Mg2 O64 97.8(19) . . ?
O108 Mg2 O64 152(2) . . ?
O90 Mg2 O101 72.9(14) . . ?
O108 Mg2 O101 93.0(15) . . ?
O64 Mg2 O101 94.7(13) . . ?
O90 Mg2 O93 163(2) . . ?
O108 Mg2 O93 79.0(17) . . ?
O64 Mg2 O93 74.4(11) . . ?
O101 Mg2 O93 122.6(15) . . ?
C8 O1 C9 116.3(11) . . ?
C36 O2 C9 116.1(9) . . ?
C35 C2 C3 111.8(11) . . ?
C35 C2 C1 113.0(13) . . ?
C3 C2 C1 112.0(10) . . ?
C5 C3 C8 115.7(10) . . ?
C5 C3 C2 121.8(11) . . ?
C8 C3 C2 122.4(10) . . ?
C5 C4 C6 116.7(10) . . ?
C5 C4 C12 124.0(10) . . ?
C6 C4 C12 119.3(10) . . ?
C3 C5 C4 123.1(10) . . ?
C7 C6 O12 119.9(12) . . ?
C7 C6 C4 122.5(11) . . ?
O12 C6 C4 117.6(10) . . ?
C8 C7 C6 117.4(12) . . ?
C8 C7 C41 119.6(11) . . ?
C6 C7 C41 123.0(13) . . ?
C7 C8 O1 119.0(12) . . ?
C7 C8 C3 124.6(11) . . ?
O1 C8 C3 116.3(12) . . ?
O1 C9 O2 109.7(10) . . ?
C18 O11 C19 116.0(10) . . ?
C6 O12 C19 115.1(11) . . ?
C13 C12 C4 105.7(9) . . ?
C13 C12 C11 112.8(11) . . ?
C4 C12 C11 112.0(9) . . ?
C14 C13 C18 115.8(17) . . ?
C14 C13 C12 122.3(14) . . ?
C18 C13 C12 121.8(18) . . ?
C13 C14 C15 122.8(14) . . ?
C14 C15 C16 112.9(17) . . ?
C14 C15 C22 125.3(13) . . ?
C16 C15 C22 121.8(18) . . ?
C17 C16 C15 127.6(17) . . ?
C17 C16 O22 119.2(14) . . ?
C15 C16 O22 113.2(17) . . ?
C18 C17 C16 113.4(14) . . ?
C18 C17 C51 126.6(16) . . ?
C16 C17 C51 120.0(17) . . ?
C17 C18 C13 127.3(18) . . ?
C17 C18 O11 115.4(13) . . ?
C13 C18 O11 117.2(18) . . ?
O12 C19 O11 111.5(9) . . ?
C29 O21 C28 116.4(10) . . ?
C29 O22 C16 119.4(9) . . ?
C21 C22 C23 109.8(9) . . ?
C21 C22 C15 112.6(11) . . ?
C23 C22 C15 110.6(10) . . ?
C24 C23 C28 117.6(9) . . ?
C24 C23 C22 124.2(10) . . ?
C28 C23 C22 118.2(9) . . ?
C23 C24 C25 122.2(11) . . ?
C26 C25 C24 116.9(10) . . ?
C26 C25 C32 121.1(9) . . ?
C24 C25 C32 121.7(12) . . ?
C27 C26 C25 124.9(10) . . ?
C27 C26 O32 116.0(11) . . ?
C25 C26 O32 118.9(10) . . ?
C26 C27 C28 116.4(11) . . ?
C26 C27 C61 125.4(11) . . ?
C28 C27 C61 118.0(11) . . ?
C27 C28 O21 117.3(12) . . ?
C27 C28 C23 121.7(10) . . ?
O21 C28 C23 120.7(10) . . ?
O21 C29 O22 111.6(8) . . ?
C38 O31 C39 117.6(10) . . ?
C39 O32 C26 118.4(10) . . ?
C33 C32 C25 106.7(10) . . ?
C33 C32 C31 116.7(13) . . ?
C25 C32 C31 111.8(9) . . ?
C34 C33 C38 111(2) . . ?
C34 C33 C32 124.0(14) . . ?
C38 C33 C32 125(2) . . ?
C35 C34 C33 124.2(16) . . ?
C34 C35 C36 116(2) . . ?
C34 C35 C2 123.6(14) . . ?
C36 C35 C2 121(2) . . ?
O2 C36 C35 120(2) . . ?
O2 C36 C37 114.2(13) . . ?
C35 C36 C37 126(2) . . ?
C38 C37 C36 111.1(16) . . ?
C38 C37 C71 123(2) . . ?
C36 C37 C71 126.1(18) . . ?
C37 C38 O31 117.3(15) . . ?
C37 C38 C33 132(2) . . ?
O31 C38 C33 111(2) . . ?
O32 C39 O31 112.7(9) . . ?
C7 C41 N41 116.1(14) . . ?
C45 O43 Co1 114.7(15) . . ?
C41 N41 C42 119.0(17) . . ?
C41 N41 C44 114.1(17) . . ?
C42 N41 C44 109.2(18) . . ?
C41 N41 Co1 112.8(11) . . ?
C42 N41 Co1 100.9(12) . . ?
C44 N41 Co1 98.1(11) . . ?
N41 C42 C43 106.2(19) . . ?
N41 C44 C45 109.6(15) . . ?
C43 O41 Co1 106.6(19) . . ?
O41 C43 O42 127(2) . . ?
O41 C43 C42 129(2) . . ?
O42 C43 C42 101.4(18) . . ?
O43 C45 O44 125(2) . . ?
O43 C45 C44 121(2) . . ?
O44 C45 C44 114(2) . . ?
C52 N51 C54 108.0(11) . . ?
C52 N51 C51 112.7(11) . . ?
C54 N51 C51 113.9(11) . . ?
C52 N51 Co2 101.5(8) . . ?
C54 N51 Co2 106.1(7) . . ?
C51 N51 Co2 113.6(6) . . ?
N51 C51 C17 116.9(7) . . ?
C53 O51 Co2 114.0(15) . . ?
N51 C52 C53 113.3(16) . . ?
O52 C53 O51 119(2) . . ?
O52 C53 C52 125(2) . . ?
O51 C53 C52 116(2) . . ?
C55 O53 Co2 116.7(6) . . ?
N51 C54 C55 112.0(11) . . ?
C55 O54 Mg1 135.1(10) . 16_554 ?
O54 C55 O53 125.0(11) . . ?
O54 C55 C54 119.1(13) . . ?
O53 C55 C54 115.8(11) . . ?
N61 C61 C27 120.1(13) . . ?
C64 N61 C62 113.9(15) . . ?
C64 N61 C61 108.4(16) . . ?
C62 N61 C61 108.3(19) . . ?
C64 N61 Co1 105.5(12) . 18_544 ?
C62 N61 Co1 109.1(12) . 18_544 ?
C61 N61 Co1 111.7(10) . 18_544 ?
C63 O61 Co1 114(2) . 18_544 ?
N61 C62 C63 107(2) . . ?
O62 C63 O61 121(4) . . ?
O62 C63 C62 121(3) . . ?
O61 C63 C62 118(2) . . ?
C65 O63 Co1 111.8(15) . 18_544 ?
C65 O64 Mg2 159.1(18) . . ?
N61 C64 C65 110.2(15) . . ?
O63 C65 O64 120(3) . . ?
O63 C65 C64 120.0(19) . . ?
O64 C65 C64 120(2) . . ?
C72 N71 C71 112.4(17) . . ?
C72 N71 C74 105.2(14) . . ?
C71 N71 C74 116.6(13) . . ?
C72 N71 Co3 100.8(12) . . ?
C71 N71 Co3 115.8(7) . . ?
C74 N71 Co3 104.4(8) . . ?
N71 C71 C37 118.0(8) . . ?
C73 O71 Co3 111(2) . . ?
N71 C72 C73 111.8(18) . . ?
C75 O73 Co3 115.1(6) . . ?
C75 O73 Mg1 127.6(9) . 17_764 ?
Co3 O73 Mg1 107.7(6) . 17_764 ?
O71 C73 O72 118(4) . . ?
O71 C73 C72 118(3) . . ?
O72 C73 C72 123(3) . . ?
N71 C74 C75 111.3(11) . . ?
O74 C75 O73 122.7(10) . . ?
O74 C75 C74 119.2(12) . . ?
O73 C75 C74 118.0(10) . . ?
Mg1 O97 Mg1 144.9(14) . 16_554 ?
O133 O133 O106 156(4) 16_554 . ?
O111 O134 O111 163(4) . 18_544 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O41 1.985(10) . ?
Co1 O63 2.034(13) 18_544 ?
Co1 O43 2.038(12) . ?
Co1 O61 2.042(14) 18_544 ?
Co1 N61 2.122(15) 18_544 ?
Co1 N41 2.246(15) . ?
Co2 O51 2.035(12) . ?
Co2 O51 2.036(12) 18_544 ?
Co2 O53 2.060(7) 18_544 ?
Co2 O53 2.060(7) . ?
Co2 N51 2.179(8) 18_544 ?
Co2 N51 2.179(8) . ?
Co3 O71 2.056(14) 18_544 ?
Co3 O71 2.056(14) . ?
Co3 O73 2.068(6) 18_544 ?
Co3 O73 2.068(6) . ?
Co3 N71 2.199(10) 18_544 ?
Co3 N71 2.199(10) . ?
Mg1 O128 1.67(4) . ?
Mg1 O97 2.02(3) . ?
Mg1 O54 2.36(2) 16_554 ?
Mg1 O73 2.65(2) 17_754 ?
Mg2 O90 1.50(3) . ?
Mg2 O108 1.94(4) . ?
Mg2 O64 2.04(3) . ?
Mg2 O101 2.47(4) . ?
Mg2 O93 2.55(4) . ?
O1 C8 1.390(12) . ?
O1 C9 1.400(15) . ?
C1 C2 1.552(13) . ?
O2 C36 1.357(18) . ?
O2 C9 1.477(14) . ?
C2 C35 1.50(2) . ?
C2 C3 1.499(15) . ?
C3 C5 1.396(13) . ?
C3 C8 1.404(16) . ?
C4 C5 1.404(13) . ?
C4 C6 1.414(15) . ?
C4 C12 1.523(13) . ?
C6 C7 1.386(14) . ?
C6 O12 1.397(13) . ?
C7 C8 1.368(16) . ?
C7 C41 1.447(17) . ?
C11 C12 1.573(12) . ?
O11 C18 1.397(15) . ?
O11 C19 1.441(13) . ?
O12 C19 1.436(14) . ?
C12 C13 1.499(18) . ?
C13 C14 1.349(18) . ?
C13 C18 1.389(17) . ?
C14 C15 1.381(18) . ?
C15 C16 1.414(17) . ?
C15 C22 1.557(19) . ?
C16 C17 1.325(17) . ?
C16 O22 1.511(15) . ?
C17 C18 1.297(18) . ?
C17 C51 1.555(14) . ?
C21 C22 1.511(12) . ?
O21 C29 1.416(12) . ?
O21 C28 1.416(12) . ?
O22 C29 1.441(12) . ?
C22 C23 1.547(13) . ?
C23 C24 1.354(12) . ?
C23 C28 1.418(15) . ?
C24 C25 1.407(13) . ?
C25 C26 1.378(16) . ?
C25 C32 1.543(15) . ?
C26 C27 1.344(14) . ?
C26 O32 1.452(12) . ?
C27 C28 1.409(14) . ?
C27 C61 1.612(18) . ?
O31 C38 1.42(2) . ?
O31 C39 1.461(15) . ?
C31 C32 1.566(13) . ?
O32 C39 1.449(15) . ?
C32 C33 1.50(2) . ?
C33 C34 1.39(2) . ?
C33 C38 1.425(17) . ?
C34 C35 1.37(2) . ?
C35 C36 1.396(16) . ?
C36 C37 1.40(2) . ?
C37 C38 1.29(2) . ?
C37 C71 1.485(15) . ?
C41 N41 1.476(18) . ?
O43 C45 1.17(2) . ?
N41 C42 1.49(2) . ?
N41 C44 1.50(2) . ?
C42 C43 1.487(10) . ?
C44 C45 1.51(2) . ?
O41 C43 1.195(10) . ?
O42 C43 1.38(3) . ?
O44 C45 1.32(2) . ?
N51 C52 1.425(17) . ?
N51 C54 1.461(16) . ?
N51 C51 1.462(11) . ?
O51 C53 1.31(2) . ?
C52 C53 1.47(2) . ?
O52 C53 1.30(3) . ?
O53 C55 1.280(15) . ?
C54 C55 1.534(14) . ?
O54 C55 1.213(13) . ?
O54 Mg1 2.36(2) 16_554 ?
C61 N61 1.430(16) . ?
N61 C64 1.380(18) . ?
N61 C62 1.42(2) . ?
N61 Co1 2.122(15) 18_544 ?
O61 C63 1.28(3) . ?
O61 Co1 2.042(14) 18_544 ?
C62 C63 1.45(3) . ?
O62 C63 1.26(2) . ?
O63 C65 1.25(2) . ?
O63 Co1 2.034(13) 18_544 ?
O64 C65 1.298(19) . ?
C64 C65 1.51(2) . ?
N71 C72 1.33(4) . ?
N71 C71 1.423(12) . ?
N71 C74 1.48(2) . ?
O71 C73 1.25(3) . ?
O72 C73 1.30(3) . ?
C72 C73 1.56(4) . ?
O73 C75 1.272(14) . ?
O73 Mg1 2.65(2) 17_764 ?
C74 C75 1.505(13) . ?
O74 C75 1.191(13) . ?
O89 O100 1.247(18) . ?
O91 O109 1.24(2) . ?
O97 Mg1 2.02(3) 16_554 ?
O102 O119 1.63(5) . ?
O103 O118 1.51(4) . ?
O106 O133 1.60(4) . ?
O110 O131 1.27(4) . ?
O111 O134 1.47(3) . ?
O114 O132 1.12(6) . ?
O116 O129 1.24(7) . ?
O123 O125 0.76(10) . ?
O133 O133 1.48(6) 16_554 ?
O134 O111 1.47(3) 18_544 ?
