#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334814.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_4334814
loop_
_publ_author_name
'Ayuk M. Ako'
'Boris Burger'
'Yanhua Lan'
'Valeriu Mereacre'
'Rodolphe Clérac'
'Gernot Buth'
'Silvia Gómez-Coca'
'Eliseo Ruiz'
'Christopher E. Anson'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 42135'
_publ_section_title
;
 Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M] (M=
 Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5764
_journal_page_last               5774
_journal_paper_doi               10.1021/ic3025588
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'(C120 H138 Cd Cl1.2 Mn18 N26.4 O44), 1.5(Cl), 0.25(Cd Cl4), 14.5(C H4 O)'
_chemical_formula_sum            'C134.5 H196 Cd1.25 Cl3.7 Mn18 N26.4 O58.5'
_chemical_formula_weight         4379.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   20.8765(12)
_cell_length_b                   20.8765(12)
_cell_length_c                   34.568(4)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.32
_cell_volume                     13047.3(18)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       block
_exptl_crystal_F_000             6686
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0822P)²+50.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                3461
_reflns_number_total             5915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025588_si_002_3.cif
_cod_data_source_block           bb207
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4334814
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.6667 0.3333 0.3333 0.0242(3) Uani 1 6 d S . .
Mn2 Mn 0.73677(4) 0.30421(4) 0.41780(2) 0.0201(2) Uani 1 1 d . . .
Mn3 Mn 0.63299(4) 0.23388(4) 0.49516(2) 0.0202(2) Uani 1 1 d . . .
Mn4 Mn 0.80435(4) 0.26831(4) 0.49504(2) 0.0230(2) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.40686(17) 0.0224(14) Uani 1 3 d S . .
O2 O 0.72590(18) 0.30377(18) 0.47290(10) 0.0199(8) Uani 1 1 d . . .
N11 N 0.6667 0.3333 0.5378(2) 0.0224(17) Uani 1 3 d SD . .
N12 N 0.6667 0.3333 0.5722(2) 0.0277(18) Uani 1 3 d SD . .
N13 N 0.6667 0.3333 0.6049(3) 0.054(3) Uani 1 3 d SD . .
Cl2 Cl 0.6165(7) 0.1642(7) 0.4268(4) 0.023(3) Uiso 0.20 1 d P . 1
N21 N 0.6268(4) 0.1918(4) 0.4309(2) 0.0222(18) Uani 0.80 1 d PD . 2
N22 N 0.6059(3) 0.1273(4) 0.42613(17) 0.0263(15) Uani 0.80 1 d PD A 2
N23 N 0.5857(4) 0.0659(4) 0.4228(2) 0.052(2) Uani 0.80 1 d PD A 2
O3 O 0.81572(19) 0.2880(2) 0.43012(10) 0.0244(8) Uani 1 1 d . . .
C1 C 0.8660(3) 0.2929(3) 0.40405(17) 0.0284(13) Uani 1 1 d . . .
C2 C 0.8470(3) 0.2728(3) 0.36575(16) 0.0289(13) Uani 1 1 d . . .
C3 C 0.9001(3) 0.2753(3) 0.34092(18) 0.0362(15) Uani 1 1 d . . .
H3A H 0.8874 0.2615 0.3146 0.043 Uiso 1 1 calc R . .
C4 C 0.9712(4) 0.2972(4) 0.35328(19) 0.0426(16) Uani 1 1 d . . .
C5 C 0.9895(4) 0.3208(4) 0.39098(19) 0.0419(16) Uani 1 1 d . . .
H5A H 1.0387 0.3379 0.3995 0.050 Uiso 1 1 calc R . .
C6 C 0.9390(3) 0.3203(3) 0.41660(16) 0.0300(13) Uani 1 1 d . . .
C7 C 0.7698(3) 0.2484(3) 0.35185(17) 0.0284(13) Uani 1 1 d . . .
H7A H 0.7690 0.2475 0.3232 0.034 Uiso 1 1 calc R . .
H7B H 0.7359 0.1975 0.3611 0.034 Uiso 1 1 calc R . .
O4 O 0.74421(19) 0.29600(19) 0.36517(10) 0.0233(8) Uani 1 1 d . . .
C8 C 0.9609(3) 0.3511(3) 0.45625(16) 0.0313(13) Uani 1 1 d . . .
H8A H 1.0145 0.3698 0.4596 0.038 Uiso 1 1 calc R . .
H8B H 0.9526 0.3936 0.4590 0.038 Uiso 1 1 calc R . .
O5 O 0.9211(2) 0.2983(2) 0.48624(11) 0.0307(9) Uani 1 1 d D . .
H5 H 0.934(3) 0.266(3) 0.4848(18) 0.037 Uiso 1 1 d D . .
C9 C 1.0269(4) 0.2947(5) 0.3256(2) 0.063(2) Uani 1 1 d . . .
H9A H 1.0476 0.2664 0.3375 0.095 Uiso 1 1 calc R . .
H9B H 1.0668 0.3452 0.3203 0.095 Uiso 1 1 calc R . .
H9C H 1.0020 0.2710 0.3014 0.095 Uiso 1 1 calc R . .
O6 O 0.68731(19) 0.19959(19) 0.52330(10) 0.0243(8) Uani 1 1 d . . .
C10 C 0.6632(3) 0.1703(3) 0.55893(16) 0.0262(13) Uani 1 1 d . . .
C11 C 0.5892(3) 0.1192(3) 0.56533(17) 0.0289(13) Uani 1 1 d . . .
C12 C 0.5664(3) 0.0918(4) 0.60212(18) 0.0397(16) Uani 1 1 d . . .
H12A H 0.5158 0.0569 0.6066 0.048 Uiso 1 1 calc R . .
C13 C 0.6159(4) 0.1140(4) 0.63285(19) 0.0484(18) Uani 1 1 d . . .
C14 C 0.6883(3) 0.1649(4) 0.62585(19) 0.0438(17) Uani 1 1 d . . .
H14A H 0.7226 0.1801 0.6466 0.053 Uiso 1 1 calc R . .
C15 C 0.7133(3) 0.1951(3) 0.58948(17) 0.0320(14) Uani 1 1 d . . .
C16 C 0.5355(3) 0.0978(3) 0.53247(16) 0.0277(13) Uani 1 1 d . . .
H16A H 0.5454 0.0683 0.5135 0.033 Uiso 1 1 calc R . .
H16B H 0.4846 0.0665 0.5424 0.033 Uiso 1 1 calc R . .
O7 O 0.54122(18) 0.16095(19) 0.51392(11) 0.0240(8) Uani 1 1 d . . .
C17 C 0.7910(3) 0.2564(4) 0.58450(18) 0.0415(16) Uani 1 1 d . . .
H17A H 0.7905 0.3029 0.5797 0.050 Uiso 1 1 calc R . .
H17B H 0.8183 0.2626 0.6089 0.050 Uiso 1 1 calc R . .
O8 O 0.8298(2) 0.2451(2) 0.55358(12) 0.0374(10) Uani 1 1 d D . .
H8 H 0.827(4) 0.203(2) 0.5581(19) 0.045 Uiso 1 1 d D . .
C18 C 0.5886(4) 0.0809(5) 0.6732(2) 0.081(3) Uani 1 1 d . . .
H18A H 0.6229 0.1144 0.6928 0.122 Uiso 1 1 calc R . .
H18B H 0.5860 0.0328 0.6750 0.122 Uiso 1 1 calc R . .
H18C H 0.5393 0.0745 0.6777 0.122 Uiso 1 1 calc R . .
N1 N 0.7722(3) 0.1524(3) 0.47555(15) 0.0385(13) Uani 1 1 d . . .
C19 C 0.7455(4) 0.0991(4) 0.4586(2) 0.0462(17) Uani 1 1 d . . .
C20 C 0.7147(5) 0.0303(5) 0.4364(3) 0.082(3) Uani 1 1 d . . .
H20A H 0.7509 0.0135 0.4354 0.124 Uiso 1 1 calc R . .
H20B H 0.7033 0.0389 0.4101 0.124 Uiso 1 1 calc R . .
H20C H 0.6694 -0.0075 0.4490 0.124 Uiso 1 1 calc R . .
Cd11 Cd 1.0000 0.0000 0.4890(6) 0.102(7) Uani 0.13 3 d SPU . 1
Cl11 Cl 0.8972(11) 0.0168(14) 0.4651(8) 0.108(7) Uani 0.13 1 d PU . 1
Cl12 Cl 1.0000 0.0000 0.5592(15) 0.116(11) Uani 0.13 3 d SPU . 1
O21 O 0.9670(7) 0.1937(7) 0.4793(4) 0.140(5) Uani 0.90 1 d PD B 1
C21 C 0.9272(11) 0.1407(11) 0.4460(6) 0.189(8) Uiso 0.90 1 d PD B 1
Cl21 Cl 0.986(3) 0.199(3) 0.4973(16) 0.14(2) Uiso 0.10 1 d P . 2
O31A O 0.8456(13) 0.1216(14) 0.5575(6) 0.113(3) Uiso 0.68 1 d PD C 1
C31A C 0.8819(12) 0.1135(13) 0.5934(6) 0.133(7) Uiso 0.68 1 d PD C 1
O31B O 0.846(5) 0.122(5) 0.558(2) 0.113(3) Uiso 0.17 1 d PD . 2
C31B C 0.886(5) 0.098(5) 0.514(2) 0.15(3) Uiso 0.17 1 d PD . 2
Cl31 Cl 0.8737(13) 0.1491(13) 0.5895(7) 0.112(7) Uiso 0.15 1 d P D 3
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'
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O4 179.998(1) 16_655 .
O4 Cd1 O4 100.45(10) 16_655 18_545
O4 Cd1 O4 79.55(10) . 18_545
O4 Cd1 O4 79.56(10) 16_655 3_665
O4 Cd1 O4 100.44(10) . 3_665
O4 Cd1 O4 179.995(1) 18_545 3_665
O4 Cd1 O4 79.56(10) 16_655 2_655
O4 Cd1 O4 100.44(10) . 2_655
O4 Cd1 O4 79.56(10) 18_545 2_655
O4 Cd1 O4 100.45(10) 3_665 2_655
O4 Cd1 O4 100.45(10) 16_655 17
O4 Cd1 O4 79.55(10) . 17
O4 Cd1 O4 100.44(10) 18_545 17
O4 Cd1 O4 79.56(10) 3_665 17
O4 Cd1 O4 180.00(15) 2_655 17
O4 Cd1 O1 117.45(8) 16_655 .
O4 Cd1 O1 62.55(8) . .
O4 Cd1 O1 117.45(8) 18_545 .
O4 Cd1 O1 62.55(8) 3_665 .
O4 Cd1 O1 62.55(8) 2_655 .
O4 Cd1 O1 117.45(8) 17 .
O4 Cd1 O1 62.55(8) 16_655 16_655
O4 Cd1 O1 117.45(8) . 16_655
O4 Cd1 O1 62.55(8) 18_545 16_655
O4 Cd1 O1 117.45(8) 3_665 16_655
O4 Cd1 O1 117.45(8) 2_655 16_655
O4 Cd1 O1 62.55(8) 17 16_655
O1 Cd1 O1 179.997(1) . 16_655
O4 Mn2 O1 87.0(2) . .
O4 Mn2 O3 94.83(15) . .
O1 Mn2 O3 172.61(13) . .
O4 Mn2 O2 175.06(15) . .
O1 Mn2 O2 95.3(2) . .
O3 Mn2 O2 83.51(14) . .
O4 Mn2 N21 100.5(2) . .
O1 Mn2 N21 80.41(18) . .
O3 Mn2 N21 106.2(2) . .
O2 Mn2 N21 75.6(2) . .
O4 Mn2 N21 104.9(2) . 2_655
O1 Mn2 N21 79.20(18) . 2_655
O3 Mn2 N21 93.4(2) . 2_655
O2 Mn2 N21 79.8(2) . 2_655
N21 Mn2 N21 146.3(3) . 2_655
O4 Mn2 Cl2 99.6(3) . 2_655
O1 Mn2 Cl2 85.9(3) . 2_655
O3 Mn2 Cl2 86.7(3) . 2_655
O2 Mn2 Cl2 85.0(3) . 2_655
N21 Mn2 Cl2 155.0(4) . 2_655
O4 Mn2 Cl2 95.0(3) . .
O1 Mn2 Cl2 85.5(3) . .
O3 Mn2 Cl2 101.4(3) . .
O2 Mn2 Cl2 80.8(3) . .
N21 Mn2 Cl2 154.0(3) 2_655 .
Cl2 Mn2 Cl2 162.6(4) 2_655 .
O7 Mn3 O6 94.46(15) . .
O7 Mn3 O2 84.23(15) . 3_665
O6 Mn3 O2 172.62(15) . 3_665
O7 Mn3 O2 175.84(16) . .
O6 Mn3 O2 85.65(15) . .
O2 Mn3 O2 96.2(2) 3_665 .
O7 Mn3 N11 103.54(15) . .
O6 Mn3 N11 92.33(15) . .
O2 Mn3 N11 80.95(14) 3_665 .
O2 Mn3 N11 80.61(14) . .
O7 Mn3 N21 100.3(2) . .
O6 Mn3 N21 105.9(2) . .
O2 Mn3 N21 81.4(2) 3_665 .
O2 Mn3 N21 75.7(2) . .
N11 Mn3 N21 148.6(2) . .
O7 Mn3 Cl2 93.6(3) . .
O6 Mn3 Cl2 100.7(3) . .
O2 Mn3 Cl2 86.6(3) 3_665 .
O2 Mn3 Cl2 82.3(3) . .
N11 Mn3 Cl2 157.6(3) . .
O7 Mn4 O8 88.49(16) 2_655 .
O7 Mn4 O5 90.53(14) 2_655 .
O8 Mn4 O5 80.59(15) . .
O7 Mn4 O2 69.70(13) 2_655 .
O8 Mn4 O2 132.92(15) . .
O5 Mn4 O2 137.94(14) . .
O7 Mn4 N1 178.04(17) 2_655 .
O8 Mn4 N1 90.76(18) . .
O5 Mn4 N1 87.57(17) . .
O2 Mn4 N1 112.07(17) . .
O7 Mn4 O3 98.85(14) 2_655 .
O8 Mn4 O3 158.52(14) . .
O5 Mn4 O3 79.19(14) . .
O2 Mn4 O3 68.34(12) . .
N1 Mn4 O3 81.24(16) . .
O7 Mn4 O6 102.61(13) 2_655 .
O8 Mn4 O6 76.96(14) . .
O5 Mn4 O6 153.53(14) . .
O2 Mn4 O6 68.52(12) . .
N1 Mn4 O6 78.97(15) . .
O3 Mn4 O6 120.39(13) . .
Mn2 O1 Mn2 116.07(12) . 3_665
Mn2 O1 Mn2 116.07(12) . 2_655
Mn2 O1 Mn2 116.07(12) 3_665 2_655
Mn2 O1 Cd1 101.59(18) . .
Mn2 O1 Cd1 101.59(18) 3_665 .
Mn2 O1 Cd1 101.59(18) 2_655 .
Mn3 O2 Mn3 112.72(17) 2_655 .
Mn3 O2 Mn2 114.15(17) 2_655 .
Mn3 O2 Mn2 118.42(17) . .
Mn3 O2 Mn4 101.25(15) 2_655 .
Mn3 O2 Mn4 103.92(15) . .
Mn2 O2 Mn4 103.67(15) . .
N12 N11 Mn3 128.87(15) . 3_665
N12 N11 Mn3 128.87(15) . 2_655
Mn3 N11 Mn3 84.8(2) 3_665 2_655
N12 N11 Mn3 128.87(15) . .
Mn3 N11 Mn3 84.8(2) 3_665 .
Mn3 N11 Mn3 84.8(2) 2_655 .
N13 N12 N11 180.000(4) . .
Mn3 Cl2 Mn2 71.9(3) . 3_665
Mn3 Cl2 Mn2 74.1(3) . .
Mn2 Cl2 Mn2 71.0(3) 3_665 .
N22 N21 Mn2 135.6(5) . .
N22 N21 Mn3 117.8(5) . .
Mn2 N21 Mn3 88.0(3) . .
N22 N21 Mn2 131.1(5) . 3_665
Mn2 N21 Mn2 83.9(2) . 3_665
Mn3 N21 Mn2 84.0(2) . 3_665
N23 N22 N21 177.8(7) . .
C1 O3 Mn2 123.5(3) . .
C1 O3 Mn4 132.9(3) . .
Mn2 O3 Mn4 103.49(15) . .
O3 C1 C2 121.4(5) . .
O3 C1 C6 118.1(5) . .
C2 C1 C6 120.5(5) . .
C3 C2 C1 118.6(5) . .
C3 C2 C7 121.2(5) . .
C1 C2 C7 120.2(5) . .
C2 C3 C4 121.8(6) . .
C2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
C5 C4 C3 118.1(6) . .
C5 C4 C9 121.6(6) . .
C3 C4 C9 120.3(6) . .
C6 C5 C4 122.1(6) . .
C6 C5 H5A 118.9 . .
C4 C5 H5A 118.9 . .
C5 C6 C1 118.5(5) . .
C5 C6 C8 121.5(5) . .
C1 C6 C8 119.9(5) . .
O4 C7 C2 111.9(4) . .
O4 C7 H7A 109.2 . .
C2 C7 H7A 109.2 . .
O4 C7 H7B 109.2 . .
C2 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C7 O4 Mn2 117.7(3) . .
C7 O4 Cd1 129.2(3) . .
Mn2 O4 Cd1 108.82(15) . .
O5 C8 C6 113.5(5) . .
O5 C8 H8A 108.9 . .
C6 C8 H8A 108.9 . .
O5 C8 H8B 108.9 . .
C6 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C8 O5 Mn4 116.7(3) . .
C8 O5 H5 106(4) . .
Mn4 O5 H5 122(4) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 O6 Mn3 118.8(3) . .
C10 O6 Mn4 134.0(3) . .
Mn3 O6 Mn4 101.16(15) . .
O6 C10 C11 120.8(5) . .
O6 C10 C15 118.8(5) . .
C11 C10 C15 120.4(5) . .
C12 C11 C10 119.1(5) . .
C12 C11 C16 121.6(5) . .
C10 C11 C16 119.2(5) . .
C11 C12 C13 121.5(6) . .
C11 C12 H12A 119.3 . .
C13 C12 H12A 119.3 . .
C14 C13 C12 118.2(6) . .
C14 C13 C18 122.0(6) . .
C12 C13 C18 119.8(6) . .
C13 C14 C15 122.3(6) . .
C13 C14 H14A 118.9 . .
C15 C14 H14A 118.9 . .
C14 C15 C10 118.4(5) . .
C14 C15 C17 119.8(5) . .
C10 C15 C17 121.6(5) . .
O7 C16 C11 111.2(4) . .
O7 C16 H16A 109.4 . .
C11 C16 H16A 109.4 . .
O7 C16 H16B 109.4 . .
C11 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16 O7 Mn3 119.4(3) . .
C16 O7 Mn4 135.7(3) . 3_665
Mn3 O7 Mn4 104.70(16) . 3_665
O8 C17 C15 114.0(5) . .
O8 C17 H17A 108.8 . .
C15 C17 H17A 108.8 . .
O8 C17 H17B 108.8 . .
C15 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C17 O8 Mn4 115.5(4) . .
C17 O8 H8 106(4) . .
Mn4 O8 H8 119(4) . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 N1 Mn4 160.7(6) . .
N1 C19 C20 176.9(8) . .
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 . .
Cl12 Cd11 Cl11 109.5(7) . 2_645
Cl12 Cd11 Cl11 109.5(7) . 3_765
Cl11 Cd11 Cl11 109.5(7) 2_645 3_765
Cl12 Cd11 Cl11 109.5(7) . .
Cl11 Cd11 Cl11 109.5(7) 2_645 .
Cl11 Cd11 Cl11 109.5(7) 3_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.388(3) 16_655
Cd1 O4 2.388(3) .
Cd1 O4 2.388(3) 18_545
Cd1 O4 2.388(3) 3_665
Cd1 O4 2.388(3) 2_655
Cd1 O4 2.388(3) 17
Cd1 O1 2.542(6) .
Cd1 O1 2.542(6) 16_655
Mn2 O4 1.841(4) .
Mn2 O1 1.8827(14) .
Mn2 O3 1.890(3) .
Mn2 O2 1.918(4) .
Mn2 N21 2.366(7) .
Mn2 N21 2.411(7) 2_655
Mn2 Cl2 2.745(13) 2_655
Mn2 Cl2 2.758(13) .
Mn2 Mn2 3.1944(13) 3_665
Mn2 Mn2 3.1944(13) 2_655
Mn2 Mn3 3.1996(11) 2_655
Mn3 O7 1.869(3) .
Mn3 O6 1.886(4) .
Mn3 O2 1.894(3) 3_665
Mn3 O2 1.911(3) .
Mn3 N11 2.349(5) .
Mn3 N21 2.368(7) .
Mn3 Cl2 2.704(12) .
Mn3 Mn3 3.1681(13) 3_665
Mn3 Mn3 3.1681(13) 2_655
Mn3 Mn2 3.1996(11) 3_665
Mn3 Mn4 3.2052(11) 3_665
Mn4 O7 2.173(3) 2_655
Mn4 O8 2.207(4) .
Mn4 O5 2.214(4) .
Mn4 O2 2.242(3) .
Mn4 N1 2.266(5) .
Mn4 O3 2.272(4) .
Mn4 O6 2.340(4) .
Mn4 Mn3 3.2052(11) 2_655
O1 Mn2 1.8827(14) 3_665
O1 Mn2 1.8827(14) 2_655
O2 Mn3 1.894(3) 2_655
N11 N12 1.190(10) .
N11 Mn3 2.349(5) 3_665
N11 Mn3 2.349(5) 2_655
N12 N13 1.128(10) .
Cl2 Mn2 2.744(13) 3_665
N21 N22 1.201(9) .
N21 Mn2 2.411(7) 3_665
N22 N23 1.137(9) .
O3 C1 1.348(6) .
C1 C2 1.386(8) .
C1 C6 1.402(8) .
C2 C3 1.383(8) .
C2 C7 1.506(8) .
C3 C4 1.383(8) .
C3 H3A 0.9500 .
C4 C5 1.378(9) .
C4 C9 1.527(8) .
C5 C6 1.374(8) .
C5 H5A 0.9500 .
C6 C8 1.486(8) .
C7 O4 1.420(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O5 1.437(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O5 H5 0.84(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O6 C10 1.355(6) .
C10 C11 1.387(8) .
C10 C15 1.392(8) .
C11 C12 1.378(8) .
C11 C16 1.498(8) .
C12 C13 1.390(9) .
C12 H12A 0.9500 .
C13 C14 1.365(9) .
C13 C18 1.535(9) .
C14 C15 1.387(8) .
C14 H14A 0.9500 .
C15 C17 1.491(8) .
C16 O7 1.417(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O7 Mn4 2.173(3) 3_665
C17 O8 1.430(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O8 H8 0.86(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N1 C19 1.130(8) .
C19 C20 1.461(10) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Cd11 Cl12 2.43(6) .
Cd11 Cl11 2.48(2) 2_645
Cd11 Cl11 2.48(2) 3_765
Cd11 Cl11 2.48(2) .
O21 C21 1.523(16) .
O31A C31A 1.508(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5 O21 0.84(4) 1.96(4) 2.798(11) 177(6)
O5 H5 Cl21 0.84(4) 2.19(7) 3.01(6) 163(6)
O8 H8 Cl31 0.86(4) 2.12(5) 2.87(3) 144(6)
