#------------------------------------------------------------------------------
#$Date: 2017-09-22 01:48:53 +0300 (Fri, 22 Sep 2017) $
#$Revision: 201124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/64/4126441.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_4126441
loop_
_publ_author_name
'Guo, Ling-Yu'
'Su, Hai-Feng'
'Kurmoo, Mohamedally'
'Tung, Chen-Ho'
'Sun, Di'
'Zheng, Lan-Sun'
_publ_section_title
;
 Core-Shell {Mn7⊆(Mn,Cd)12} Assembled from Core {Mn7} Disc.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b08679
_journal_year                    2017
_chemical_formula_sum            'C132 H210 Cd6 Cl6 Mn13 N66 O54'
_chemical_formula_weight         5186.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   35.846(4)
_cell_length_b                   35.846(4)
_cell_length_c                   13.5509(17)
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      2.27
_cell_volume                     15079(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15235
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.638
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7833
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          -0.100
_exptl_transmission_factor_max   0.8778
_exptl_transmission_factor_min   0.8778
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5906
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             5906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b08679_si_002.cif
_cod_data_source_block           Mn13Cd6
_cod_original_cell_volume        15079(4)
_cod_database_code               4126441
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   1.176
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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+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, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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+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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.21444(2) 0.08122(2) 0.54688(4) 0.0324(2) Uani 0.6 1 d . . P
Cd1A Cd 0.17240(3) 0.14827(3) 0.51900(6) 0.0247(2) Uani 0.4 1 d . . P
Mn1 Mn 0.0000 0.0000 0.5000 0.0176(6) Uani 1 6 d S T P
Mn2 Mn 0.10515(3) 0.04089(3) 0.50482(7) 0.0216(3) Uani 1 1 d . . .
Mn3 Mn 0.17240(3) 0.14827(3) 0.51900(6) 0.0247(2) Uani 0.4 1 d . . P
Mn3A Mn 0.21444(2) 0.08122(2) 0.54688(4) 0.0324(2) Uani 0.6 1 d . . P
O1 O 0.05116(13) 0.04589(14) 0.5761(3) 0.0290(12) Uani 1 1 d . . .
H1 H 0.0496 0.0459 0.6498 0.035 Uiso 1 1 calc R U .
O2 O 0.15424(14) 0.08621(14) 0.6022(3) 0.0309(12) Uani 1 1 d . . .
O3 O 0.22423(16) 0.14149(15) 0.4803(4) 0.0423(14) Uani 1 1 d . . .
O4 O 0.15891(14) 0.03981(14) 0.4322(3) 0.0309(12) Uani 1 1 d . . .
O5 O 0.11512(13) 0.09804(13) 0.4335(3) 0.0280(11) Uani 1 1 d . . .
H5 H 0.1216 0.1003 0.3726 0.042 Uiso 1 1 d R U .
N1 N 0.19051(19) 0.09981(18) 0.7551(4) 0.0321(15) Uani 1 1 d . . .
N2 N 0.22438(19) 0.10018(19) 0.7087(4) 0.0352(15) Uani 1 1 d . . .
N3 N 0.2010(2) 0.0144(2) 0.5857(5) 0.0423(17) Uani 1 1 d . . .
N4 N 0.2275(3) 0.0087(2) 0.6317(5) 0.061(2) Uani 1 1 d . . .
N5 N 0.2528(3) 0.0037(3) 0.6747(7) 0.100(3) Uani 1 1 d . . .
N6 N 0.27275(19) 0.1059(2) 0.4476(4) 0.0413(17) Uani 1 1 d . . .
N7 N 0.2825(2) 0.1430(2) 0.3991(5) 0.0437(17) Uani 1 1 d . . .
N8 N 0.18825(18) -0.00733(19) 0.3421(4) 0.0332(15) Uani 1 1 d . . .
N9 N 0.19160(18) 0.02721(19) 0.2943(4) 0.0324(15) Uani 1 1 d . . .
C1 C 0.1486(2) 0.0825(2) 0.7042(5) 0.0332(18) Uani 1 1 d . . .
H1A H 0.1299 0.0518 0.7220 0.040 Uiso 1 1 calc R U .
H1B H 0.1341 0.0984 0.7260 0.040 Uiso 1 1 calc R U .
C2 C 0.1671(3) 0.1124(3) 0.9171(6) 0.055(2) Uani 1 1 d . . .
H2A H 0.1562 0.1302 0.8886 0.083 Uiso 1 1 calc R U .
H2B H 0.1807 0.1245 0.9809 0.083 Uiso 1 1 calc R U .
H2C H 0.1432 0.0830 0.9266 0.083 Uiso 1 1 calc R U .
C3 C 0.1992(3) 0.1118(2) 0.8498(5) 0.040(2) Uani 1 1 d . . .
C4 C 0.2404(3) 0.1220(3) 0.8668(6) 0.049(2) Uani 1 1 d . . .
H4 H 0.2561 0.1325 0.9265 0.058 Uiso 1 1 calc R U .
C5 C 0.2550(2) 0.1139(2) 0.7784(6) 0.042(2) Uani 1 1 d . . .
C6 C 0.2977(2) 0.1171(3) 0.7534(6) 0.059(3) Uani 1 1 d . . .
H6A H 0.3000 0.0943 0.7879 0.089 Uiso 1 1 calc R U .
H6B H 0.3213 0.1452 0.7741 0.089 Uiso 1 1 calc R U .
H6C H 0.2994 0.1137 0.6820 0.089 Uiso 1 1 calc R U .
C7 C 0.3016(3) 0.0565(3) 0.4526(6) 0.067(3) Uani 1 1 d . . .
H7A H 0.2988 0.0553 0.5246 0.100 Uiso 1 1 calc R U .
H7B H 0.3286 0.0576 0.4343 0.100 Uiso 1 1 calc R U .
H7C H 0.2773 0.0308 0.4237 0.100 Uiso 1 1 calc R U .
C8 C 0.3020(3) 0.0948(3) 0.4158(6) 0.044(2) Uani 1 1 d . . .
C9 C 0.3295(3) 0.1243(3) 0.3488(6) 0.060(3) Uani 1 1 d . . .
H9 H 0.3529 0.1241 0.3165 0.073 Uiso 1 1 calc R U .
C10 C 0.3165(2) 0.1549(3) 0.3373(6) 0.052(3) Uani 1 1 d . . .
C11 C 0.3329(3) 0.1954(3) 0.2781(6) 0.073(3) Uani 1 1 d . . .
H11A H 0.3101 0.1928 0.2337 0.110 Uiso 1 1 calc R U .
H11B H 0.3579 0.2000 0.2391 0.110 Uiso 1 1 calc R U .
H11C H 0.3414 0.2199 0.3226 0.110 Uiso 1 1 calc R U .
C12 C 0.2569(2) 0.1646(3) 0.4132(6) 0.046(2) Uani 1 1 d . . .
H12A H 0.2756 0.1943 0.4379 0.055 Uiso 1 1 calc R U .
H12B H 0.2444 0.1664 0.3494 0.055 Uiso 1 1 calc R U .
C13 C 0.1696(2) 0.0499(2) 0.3327(5) 0.0353(18) Uani 1 1 d . . .
H13A H 0.1887 0.0813 0.3254 0.042 Uiso 1 1 calc R U .
H13B H 0.1431 0.0413 0.2940 0.042 Uiso 1 1 calc R U .
C14 C 0.2197(3) 0.0700(3) 0.1422(6) 0.066(3) Uani 1 1 d . . .
H14A H 0.1916 0.0652 0.1201 0.100 Uiso 1 1 calc R U .
H14B H 0.2368 0.0709 0.0849 0.100 Uiso 1 1 calc R U .
H14C H 0.2349 0.0975 0.1778 0.100 Uiso 1 1 calc R U .
C15 C 0.2134(2) 0.0343(3) 0.2091(5) 0.044(2) Uani 1 1 d . . .
C16 C 0.2243(2) 0.0027(3) 0.2026(6) 0.047(2) Uani 1 1 d . . .
H16 H 0.2396 -0.0012 0.1501 0.057 Uiso 1 1 calc R U .
C17 C 0.2090(2) -0.0220(3) 0.2864(6) 0.040(2) Uani 1 1 d . . .
C18 C 0.2136(3) -0.0587(3) 0.3167(6) 0.056(2) Uani 1 1 d . . .
H18A H 0.1909 -0.0763 0.3642 0.085 Uiso 1 1 calc R U .
H18B H 0.2418 -0.0482 0.3476 0.085 Uiso 1 1 calc R U .
H18C H 0.2111 -0.0762 0.2588 0.085 Uiso 1 1 calc R U .
N10 N 0.2416(3) 0.1751(3) 0.1286(6) 0.078(3) Uani 1 1 d . U .
C19 C 0.2123(4) 0.1808(3) 0.1382(9) 0.089(4) Uani 1 1 d . U .
C20 C 0.1801(3) 0.1866(3) 0.1339(8) 0.087(4) Uani 1 1 d . U .
H20A H 0.1889 0.2148 0.1042 0.131 Uiso 1 1 calc R U .
H20B H 0.1691 0.1856 0.2006 0.131 Uiso 1 1 calc R U .
H20C H 0.1574 0.1639 0.0936 0.131 Uiso 1 1 calc R U .
N11 N 0.2610(4) 0.2863(4) 0.0272(8) 0.135(5) Uani 1 1 d . . .
C21 C 0.3199(3) 0.2975(4) 0.1476(8) 0.115(5) Uani 1 1 d . . .
H21A H 0.3141 0.2691 0.1709 0.172 Uiso 1 1 calc R U .
H21B H 0.3211 0.3151 0.2042 0.172 Uiso 1 1 calc R U .
H21C H 0.3476 0.3117 0.1128 0.172 Uiso 1 1 calc R U .
C22 C 0.2864(4) 0.2922(4) 0.0819(8) 0.079(3) Uani 1 1 d . . .
Cl1 Cl 0.08955(16) 0.06238(14) 0.1703(3) 0.1261(13) Uani 1 1 d . . .
O6 O 0.1277(4) 0.0983(3) 0.2267(6) 0.149(4) Uani 1 1 d . . .
O7 O 0.0549(4) 0.0349(5) 0.2344(7) 0.298(10) Uani 1 1 d . . .
O8 O 0.0729(4) 0.0733(5) 0.0879(7) 0.250(7) Uani 1 1 d . . .
O9 O 0.1032(6) 0.0333(5) 0.1307(13) 0.319(11) Uani 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
O3 Cd1 N3 169.1(2) . .
O3 Cd1 N6 73.1(2) . .
N3 Cd1 N6 102.7(2) . .
O3 Cd1 N2 100.25(19) . .
N3 Cd1 N2 90.6(2) . .
N6 Cd1 N2 118.8(2) . .
O3 Cd1 O4 91.01(17) . .
N3 Cd1 O4 79.7(2) . .
N6 Cd1 O4 100.21(18) . .
N2 Cd1 O4 141.00(18) . .
O3 Cd1 O2 76.14(16) . .
N3 Cd1 O2 106.68(19) . .
N6 Cd1 O2 148.8(2) . .
N2 Cd1 O2 71.63(18) . .
O4 Cd1 O2 75.18(15) . .
O3 Cd1 Cd1A 131.15(13) . 11_556
N3 Cd1 Cd1A 39.46(16) . 11_556
N6 Cd1 Cd1A 105.77(16) . 11_556
N2 Cd1 Cd1A 120.02(15) . 11_556
O4 Cd1 Cd1A 40.30(11) . 11_556
O2 Cd1 Cd1A 90.63(11) . 11_556
O3 Cd1 Cd1A 34.83(12) . .
N3 Cd1 Cd1A 146.37(16) . .
N6 Cd1 Cd1A 107.65(17) . .
N2 Cd1 Cd1A 87.42(15) . .
O4 Cd1 Cd1A 80.88(11) . .
O2 Cd1 Cd1A 41.34(11) . .
Cd1A Cd1 Cd1A 116.00(3) 11_556 .
O3 Cd1A N3 95.9(2) . 12_556
O3 Cd1A O4 176.27(19) . 12_556
N3 Cd1A O4 83.93(19) 12_556 12_556
O3 Cd1A N8 102.7(2) . 12_556
N3 Cd1A N8 97.9(2) 12_556 12_556
O4 Cd1A N8 73.65(19) 12_556 12_556
O3 Cd1A O5 106.83(18) . .
N3 Cd1A O5 94.67(19) 12_556 .
O4 Cd1A O5 76.89(16) 12_556 .
N8 Cd1A O5 146.40(19) 12_556 .
O3 Cd1A O2 81.08(17) . .
N3 Cd1A O2 169.7(2) 12_556 .
O4 Cd1A O2 99.75(16) 12_556 .
N8 Cd1A O2 92.39(18) 12_556 .
O5 Cd1A O2 76.93(15) . .
O3 Cd1A Cd1 136.25(13) . 12_556
N3 Cd1A Cd1 40.43(16) 12_556 12_556
O4 Cd1A Cd1 43.52(11) 12_556 12_556
N8 Cd1A Cd1 85.76(15) 12_556 12_556
O5 Cd1A Cd1 83.92(11) . 12_556
O2 Cd1A Cd1 142.09(11) . 12_556
O3 Cd1A Cd1 37.65(13) . .
N3 Cd1A Cd1 132.46(16) 12_556 .
O4 Cd1A Cd1 143.19(12) 12_556 .
N8 Cd1A Cd1 101.61(15) 12_556 .
O5 Cd1A Cd1 92.33(11) . .
O2 Cd1A Cd1 43.47(11) . .
Cd1 Cd1A Cd1 171.16(3) 12_556 .
O1 Mn1 O1 180.0 . 10_556
O1 Mn1 O1 83.56(16) . 12_556
O1 Mn1 O1 96.45(16) 10_556 12_556
O1 Mn1 O1 96.44(16) . 3
O1 Mn1 O1 83.55(16) 10_556 3
O1 Mn1 O1 180.00(14) 12_556 3
O1 Mn1 O1 96.44(16) . 2
O1 Mn1 O1 83.55(16) 10_556 2
O1 Mn1 O1 83.55(16) 12_556 2
O1 Mn1 O1 96.45(16) 3 2
O1 Mn1 O1 83.56(16) . 11_556
O1 Mn1 O1 96.45(16) 10_556 11_556
O1 Mn1 O1 96.45(16) 12_556 11_556
O1 Mn1 O1 83.55(16) 3 11_556
O1 Mn1 O1 180.0(2) 2 11_556
O5 Mn2 O5 175.23(14) . 11_556
O5 Mn2 O2 82.61(16) . .
O5 Mn2 O2 98.60(17) 11_556 .
O5 Mn2 O4 95.03(16) . .
O5 Mn2 O4 80.55(16) 11_556 .
O2 Mn2 O4 83.91(17) . .
O5 Mn2 O1 97.50(16) . 11_556
O5 Mn2 O1 82.18(16) 11_556 11_556
O2 Mn2 O1 169.27(17) . 11_556
O4 Mn2 O1 106.74(16) . 11_556
O5 Mn2 O1 81.68(16) . .
O5 Mn2 O1 102.76(16) 11_556 .
O2 Mn2 O1 95.04(16) . .
O4 Mn2 O1 176.65(16) . .
O1 Mn2 O1 74.4(2) 11_556 .
Mn1 O1 Mn2 101.38(17) . 12_556
Mn1 O1 Mn2 100.48(18) . .
Mn2 O1 Mn2 94.88(16) 12_556 .
Mn1 O1 H1 118.6 . .
Mn2 O1 H1 118.6 12_556 .
Mn2 O1 H1 118.6 . .
C1 O2 Mn2 120.7(4) . .
C1 O2 Cd1A 122.8(4) . .
Mn2 O2 Cd1A 99.21(17) . .
C1 O2 Cd1 113.6(4) . .
Mn2 O2 Cd1 100.40(17) . .
Cd1A O2 Cd1 95.18(16) . .
C12 O3 Cd1A 129.7(5) . .
C12 O3 Cd1 122.0(5) . .
Cd1A O3 Cd1 107.5(2) . .
C13 O4 Mn2 124.1(4) . .
C13 O4 Mn3 115.8(4) . 11_556
Mn2 O4 Mn3 100.71(18) . 11_556
C13 O4 Cd1A 115.8(4) . 11_556
Mn2 O4 Cd1A 100.71(18) . 11_556
Mn3 O4 Cd1A 0.0 11_556 11_556
C13 O4 Cd1 115.8(4) . .
Mn2 O4 Cd1 99.53(17) . .
Mn3 O4 Cd1 96.18(16) 11_556 .
Cd1A O4 Cd1 96.18(16) 11_556 .
Mn2 O5 Mn2 101.24(17) . 12_556
Mn2 O5 Cd1A 100.52(17) . .
Mn2 O5 Cd1A 101.21(17) 12_556 .
Mn2 O5 H5 116.1 . .
Mn2 O5 H5 125.2 12_556 .
Cd1A O5 H5 109.0 . .
C3 N1 N2 112.1(6) . .
C3 N1 C1 127.3(6) . .
N2 N1 C1 120.2(5) . .
C5 N2 N1 104.0(6) . .
C5 N2 Cd1 140.1(5) . .
N1 N2 Cd1 115.9(4) . .
N4 N3 Mn3 135.1(6) . 11_556
N4 N3 Cd1A 135.1(6) . 11_556
Mn3 N3 Cd1A 0.0 11_556 11_556
N4 N3 Cd1 121.4(6) . .
Mn3 N3 Cd1 100.1(3) 11_556 .
Cd1A N3 Cd1 100.1(3) 11_556 .
N5 N4 N3 179.3(11) . .
C8 N6 N7 105.8(6) . .
C8 N6 Cd1 140.2(6) . .
N7 N6 Cd1 113.9(5) . .
C10 N7 N6 110.8(7) . .
C10 N7 C12 127.6(8) . .
N6 N7 C12 121.6(6) . .
C17 N8 N9 106.2(6) . .
C17 N8 Mn3 140.2(5) . 11_556
N9 N8 Mn3 113.5(4) . 11_556
C17 N8 Cd1A 140.2(5) . 11_556
N9 N8 Cd1A 113.5(4) . 11_556
Mn3 N8 Cd1A 0.0 11_556 11_556
C15 N9 N8 111.2(6) . .
C15 N9 C13 128.1(7) . .
N8 N9 C13 120.5(5) . .
O2 C1 N1 110.7(5) . .
O2 C1 H1A 109.5 . .
N1 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 C4 107.3(7) . .
N1 C3 C2 122.6(7) . .
C4 C3 C2 130.1(7) . .
C3 C4 C5 105.8(7) . .
C3 C4 H4 127.1 . .
C5 C4 H4 127.1 . .
N2 C5 C4 110.8(7) . .
N2 C5 C6 118.8(7) . .
C4 C5 C6 130.4(7) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N6 C8 C9 110.3(9) . .
N6 C8 C7 121.5(8) . .
C9 C8 C7 128.2(9) . .
C8 C9 C10 106.6(8) . .
C8 C9 H9 126.7 . .
C10 C9 H9 126.7 . .
N7 C10 C9 106.5(8) . .
N7 C10 C11 119.3(9) . .
C9 C10 C11 134.2(8) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 N7 109.4(6) . .
O3 C12 H12A 109.8 . .
N7 C12 H12A 109.8 . .
O3 C12 H12B 109.8 . .
N7 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
O4 C13 N9 110.5(5) . .
O4 C13 H13A 109.6 . .
N9 C13 H13A 109.6 . .
O4 C13 H13B 109.6 . .
N9 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C15 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N9 C15 C16 106.2(7) . .
N9 C15 C14 120.5(8) . .
C16 C15 C14 133.2(7) . .
C15 C16 C17 107.0(7) . .
C15 C16 H16 126.5 . .
C17 C16 H16 126.5 . .
N8 C17 C16 109.4(7) . .
N8 C17 C18 121.9(7) . .
C16 C17 C18 128.7(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N10 C19 C20 171.0(14) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N11 C22 C21 175.0(16) . .
O8 Cl1 O7 109.3(9) . .
O8 Cl1 O9 104.3(9) . .
O7 Cl1 O9 102.6(11) . .
O8 Cl1 O6 119.1(8) . .
O7 Cl1 O6 112.2(7) . .
O9 Cl1 O6 107.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.201(5) .
Cd1 N3 2.256(6) .
Cd1 N6 2.261(6) .
Cd1 N2 2.271(6) .
Cd1 O4 2.372(4) .
Cd1 O2 2.374(4) .
Cd1 Cd1A 3.4247(11) 11_556
Cd1 Cd1A 3.4368(11) .
Cd1A O3 2.058(5) .
Cd1A N3 2.211(6) 12_556
Cd1A O4 2.228(4) 12_556
Cd1A N8 2.258(6) 12_556
Cd1A O5 2.259(4) .
Cd1A O2 2.280(4) .
Cd1A Cd1 3.4247(11) 12_556
Mn1 O1 2.029(4) .
Mn1 O1 2.029(4) 10_556
Mn1 O1 2.029(4) 12_556
Mn1 O1 2.029(4) 3
Mn1 O1 2.029(4) 2
Mn1 O1 2.029(4) 11_556
Mn2 O5 2.128(4) .
Mn2 O5 2.133(4) 11_556
Mn2 O2 2.149(5) .
Mn2 O4 2.181(4) .
Mn2 O1 2.222(4) 11_556
Mn2 O1 2.249(4) .
O1 Mn2 2.222(4) 12_556
O1 H1 1.0000 .
O2 C1 1.393(7) .
O3 C12 1.383(8) .
O4 C13 1.398(7) .
O4 Mn3 2.228(4) 11_556
O4 Cd1A 2.228(4) 11_556
O5 Mn2 2.134(4) 12_556
O5 H5 0.8499 .
N1 C3 1.340(8) .
N1 N2 1.361(7) .
N1 C1 1.479(8) .
N2 C5 1.341(8) .
N3 N4 1.235(9) .
N3 Mn3 2.211(6) 11_556
N3 Cd1A 2.211(6) 11_556
N4 N5 1.164(9) .
N6 C8 1.363(9) .
N6 N7 1.362(8) .
N7 C10 1.360(9) .
N7 C12 1.481(10) .
N8 C17 1.339(8) .
N8 N9 1.348(7) .
N8 Mn3 2.258(6) 11_556
N8 Cd1A 2.258(6) 11_556
N9 C15 1.345(8) .
N9 C13 1.481(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.476(10) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.351(10) .
C4 C5 1.396(10) .
C4 H4 0.9500 .
C5 C6 1.515(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.456(11) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.368(11) .
C9 C10 1.396(12) .
C9 H9 0.9500 .
C10 C11 1.498(11) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.492(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.371(10) .
C16 C17 1.376(10) .
C16 H16 0.9500 .
C17 C18 1.463(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N10 C19 1.171(12) .
C19 C20 1.273(12) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
N11 C22 1.108(12) .
C21 C22 1.431(14) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Cl1 O8 1.409(8) .
Cl1 O7 1.430(9) .
Cl1 O9 1.457(11) .
Cl1 O6 1.533(10) .
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
C3 N1 N2 C5 -1.3(8) .
C1 N1 N2 C5 -174.4(6) .
C3 N1 N2 Cd1 -179.4(5) .
C1 N1 N2 Cd1 7.6(7) .
C8 N6 N7 C10 0.8(8) .
Cd1 N6 N7 C10 -177.1(4) .
C8 N6 N7 C12 178.7(6) .
Cd1 N6 N7 C12 0.8(8) .
C17 N8 N9 C15 0.9(8) .
Mn3 N8 N9 C15 -176.2(5) 11_556
Cd1A N8 N9 C15 -176.2(5) 11_556
C17 N8 N9 C13 176.0(6) .
Mn3 N8 N9 C13 -1.1(7) 11_556
Cd1A N8 N9 C13 -1.1(7) 11_556
Mn2 O2 C1 N1 150.5(4) .
Cd1A O2 C1 N1 -82.3(6) .
Cd1 O2 C1 N1 31.2(7) .
C3 N1 C1 O2 161.5(6) .
N2 N1 C1 O2 -26.6(9) .
N2 N1 C3 C4 2.3(9) .
C1 N1 C3 C4 174.7(7) .
N2 N1 C3 C2 -177.6(7) .
C1 N1 C3 C2 -5.1(11) .
N1 C3 C4 C5 -2.2(9) .
C2 C3 C4 C5 177.6(8) .
N1 N2 C5 C4 -0.1(8) .
Cd1 N2 C5 C4 177.1(6) .
N1 N2 C5 C6 178.2(6) .
Cd1 N2 C5 C6 -4.6(12) .
C3 C4 C5 N2 1.4(9) .
C3 C4 C5 C6 -176.6(8) .
N7 N6 C8 C9 0.1(8) .
Cd1 N6 C8 C9 177.0(6) .
N7 N6 C8 C7 179.6(7) .
Cd1 N6 C8 C7 -3.4(12) .
N6 C8 C9 C10 -0.9(9) .
C7 C8 C9 C10 179.6(8) .
N6 N7 C10 C9 -1.3(8) .
C12 N7 C10 C9 -179.0(7) .
N6 N7 C10 C11 -179.0(7) .
C12 N7 C10 C11 3.2(11) .
C8 C9 C10 N7 1.3(9) .
C8 C9 C10 C11 178.5(8) .
Cd1A O3 C12 N7 -170.6(4) .
Cd1 O3 C12 N7 -1.7(8) .
C10 N7 C12 O3 178.0(6) .
N6 N7 C12 O3 0.5(9) .
Mn2 O4 C13 N9 -152.8(4) .
Mn3 O4 C13 N9 -27.6(7) 11_556
Cd1A O4 C13 N9 -27.6(7) 11_556
Cd1 O4 C13 N9 83.9(6) .
C15 N9 C13 O4 -167.0(6) .
N8 N9 C13 O4 18.8(9) .
N8 N9 C15 C16 0.1(8) .
C13 N9 C15 C16 -174.6(6) .
N8 N9 C15 C14 177.9(7) .
C13 N9 C15 C14 3.3(11) .
N9 C15 C16 C17 -1.0(9) .
C14 C15 C16 C17 -178.5(8) .
N9 N8 C17 C16 -1.6(8) .
Mn3 N8 C17 C16 174.3(6) 11_556
Cd1A N8 C17 C16 174.3(6) 11_556
N9 N8 C17 C18 177.7(6) .
Mn3 N8 C17 C18 -6.4(12) 11_556
Cd1A N8 C17 C18 -6.4(12) 11_556
C15 C16 C17 N8 1.6(9) .
C15 C16 C17 C18 -177.6(8) .
