#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334812.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_4334812
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 Cl0.5 Mn18 N28.5 O44 Sr), 2(Cl), 15(C H4 O)'
_chemical_formula_sum            'C135 H198 Cl2.5 Mn18 N28.5 O59 Sr'
_chemical_formula_weight         4329.38
_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                   20.8150(16)
_cell_length_b                   20.8150(16)
_cell_length_c                   35.285(5)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.53
_cell_volume                     13240(2)
_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    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_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 0.996
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             6630
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194
;
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0739
_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)+(0.1367P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                2959
_reflns_number_total             5179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025588_si_002_1.cif
_cod_data_source_block           bb130s
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4334812
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
Sr1 Sr 0.6667 0.3333 0.3333 0.0316(4) Uani 1 6 d S . .
Mn2 Mn 0.76759(5) 0.40387(5) 0.24646(3) 0.0294(3) Uani 1 1 d . . .
Mn3 Mn 0.73333(5) 0.29960(5) 0.17011(3) 0.0299(3) Uani 1 1 d . . .
Mn4 Mn 0.87347(6) 0.47335(6) 0.16968(3) 0.0377(3) Uani 1 1 d . . .
O1 O 0.6667 0.3333 0.25800(19) 0.0310(17) Uani 1 3 d S . .
O2 O 0.7560(2) 0.3931(2) 0.19182(11) 0.0302(10) Uani 1 1 d . . .
O3 O 0.8635(2) 0.4844(2) 0.23398(12) 0.0352(11) Uani 1 1 d . . .
C1 C 0.9108(4) 0.5367(4) 0.25921(19) 0.0419(17) Uani 1 1 d . . .
C2 C 0.9131(4) 0.5151(4) 0.29709(19) 0.0394(16) Uani 1 1 d . . .
C3 C 0.9626(4) 0.5700(4) 0.3217(2) 0.0497(19) Uani 1 1 d . . .
H3A H 0.9637 0.5572 0.3475 0.060 Uiso 1 1 calc R . .
C4 C 1.0114(4) 0.6440(4) 0.3102(2) 0.055(2) Uani 1 1 d . . .
C5 C 1.0040(4) 0.6605(5) 0.2724(2) 0.058(2) Uani 1 1 d . . .
H5A H 1.0353 0.7098 0.2636 0.070 Uiso 1 1 calc R . .
C6 C 0.9544(4) 0.6097(4) 0.24754(19) 0.0403(17) Uani 1 1 d . . .
C7 C 0.8616(4) 0.4377(4) 0.30939(19) 0.0431(17) Uani 1 1 d . . .
H7A H 0.8784 0.4047 0.2986 0.052 Uiso 1 1 calc R . .
H7B H 0.8635 0.4350 0.3374 0.052 Uiso 1 1 calc R . .
O4 O 0.7876(2) 0.4118(2) 0.29818(11) 0.0350(11) Uani 1 1 d . . .
C8 C 0.9451(4) 0.6321(4) 0.20811(19) 0.0462(18) Uani 1 1 d . . .
H8A H 0.8938 0.6225 0.2052 0.055 Uiso 1 1 calc R . .
H8B H 0.9791 0.6861 0.2050 0.055 Uiso 1 1 calc R . .
O5 O 0.9599(3) 0.5931(3) 0.17850(13) 0.0502(13) Uani 1 1 d D . .
H5 H 1.0108(18) 0.606(4) 0.186(2) 0.060 Uiso 1 1 d D . .
C9 C 1.0686(6) 0.6982(6) 0.3361(3) 0.089(3) Uani 1 1 d . . .
H9A H 1.1158 0.6997 0.3315 0.133 Uiso 1 1 calc R . .
H9B H 1.0532 0.6833 0.3624 0.133 Uiso 1 1 calc R . .
H9C H 1.0748 0.7474 0.3317 0.133 Uiso 1 1 calc R . .
O6 O 0.8227(2) 0.3547(2) 0.14182(12) 0.0359(11) Uani 1 1 d . . .
C10 C 0.8254(4) 0.3307(4) 0.10628(18) 0.0387(17) Uani 1 1 d . . .
C11 C 0.8498(4) 0.3806(4) 0.0766(2) 0.0442(18) Uani 1 1 d . . .
C12 C 0.8525(5) 0.3562(5) 0.0410(2) 0.058(2) Uani 1 1 d . . .
H12A H 0.8697 0.3910 0.0208 0.069 Uiso 1 1 calc R . .
C13 C 0.8316(5) 0.2833(5) 0.0328(2) 0.064(2) Uani 1 1 d . . .
C14 C 0.8065(5) 0.2338(5) 0.0638(2) 0.058(2) Uani 1 1 d . . .
H14A H 0.7914 0.1831 0.0594 0.070 Uiso 1 1 calc R . .
C15 C 0.8031(4) 0.2560(4) 0.10024(19) 0.0395(17) Uani 1 1 d . . .
C16 C 0.7731(4) 0.2021(4) 0.13234(19) 0.0412(17) Uani 1 1 d . . .
H16A H 0.7541 0.1512 0.1225 0.049 Uiso 1 1 calc R . .
H16B H 0.8135 0.2129 0.1506 0.049 Uiso 1 1 calc R . .
O7 O 0.7143(2) 0.2065(2) 0.15141(12) 0.0370(11) Uani 1 1 d . . .
C17 C 0.8682(5) 0.4603(4) 0.0822(2) 0.053(2) Uani 1 1 d . . .
H17A H 0.8883 0.4874 0.0581 0.064 Uiso 1 1 calc R . .
H17B H 0.8216 0.4604 0.0876 0.064 Uiso 1 1 calc R . .
O8 O 0.9203(3) 0.4999(3) 0.11194(15) 0.0558(14) Uani 1 1 d D . .
H8 H 0.966(3) 0.501(4) 0.101(2) 0.067 Uiso 1 1 d D . .
C18 C 0.8375(7) 0.2574(6) -0.0071(3) 0.101(4) Uani 1 1 d . . .
H18A H 0.8476 0.2967 -0.0254 0.152 Uiso 1 1 calc R . .
H18B H 0.7907 0.2127 -0.0136 0.152 Uiso 1 1 calc R . .
H18C H 0.8780 0.2462 -0.0077 0.152 Uiso 1 1 calc R . .
N11 N 0.6667 0.3333 0.1266(3) 0.028(2) Uani 1 3 d SD . .
N12 N 0.6667 0.3333 0.0948(3) 0.040(2) Uani 1 3 d SD . .
N13 N 0.6667 0.3333 0.0617(3) 0.070(4) Uani 1 3 d SD . .
N21 N 0.7701(5) 0.2919(5) 0.2341(3) 0.039(2) Uani 0.92 1 d PDU . 1
N22 N 0.8105(5) 0.2739(4) 0.2410(2) 0.0402(18) Uani 0.92 1 d PDU A 1
N23 N 0.8535(5) 0.2538(5) 0.2489(2) 0.082(3) Uani 0.92 1 d PDU A 1
Cl2 Cl 0.789(2) 0.285(3) 0.2384(14) 0.028(7) Uiso 0.08 1 d PU . 2
N1 N 0.9573(4) 0.4434(4) 0.1894(2) 0.063(2) Uani 1 1 d . . .
C19 C 0.9808(6) 0.4136(6) 0.2081(3) 0.075(3) Uani 1 1 d . . .
C20 C 1.0188(7) 0.3830(7) 0.2311(3) 0.105(4) Uani 1 1 d . . .
H20A H 1.0054 0.3335 0.2218 0.157 Uiso 1 1 calc R . .
H20B H 1.0036 0.3795 0.2577 0.157 Uiso 1 1 calc R . .
H20C H 1.0726 0.4157 0.2292 0.157 Uiso 1 1 calc R . .
O21 O 1.1125(6) 0.6442(6) 0.1823(3) 0.147(3) Uiso 1 1 d D . .
C21 C 1.1192(17) 0.6040(16) 0.2188(7) 0.286(14) Uiso 1 1 d D . .
Cl31 Cl 1.0643(13) 0.5378(12) 0.0753(7) 0.229(8) Uiso 0.33 1 d PD B 1
O31B O 1.0610(6) 0.5203(6) 0.1081(3) 0.087(3) Uiso 0.67 1 d PD C 2
C31B C 1.122(2) 0.548(2) 0.0751(9) 0.233(17) Uiso 0.67 1 d PD C 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'
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'
Sr Sr -1.5307 3.2498 '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 Sr1 O4 180.0 18_545 3_665
O4 Sr1 O4 81.89(12) 18_545 2_655
O4 Sr1 O4 98.11(12) 3_665 2_655
O4 Sr1 O4 98.11(12) 18_545 16_655
O4 Sr1 O4 81.89(12) 3_665 16_655
O4 Sr1 O4 81.89(12) 2_655 16_655
O4 Sr1 O4 98.11(12) 18_545 17
O4 Sr1 O4 81.89(12) 3_665 17
O4 Sr1 O4 179.996(1) 2_655 17
O4 Sr1 O4 98.11(12) 16_655 17
O4 Sr1 O4 81.89(12) 18_545 .
O4 Sr1 O4 98.11(12) 3_665 .
O4 Sr1 O4 98.11(12) 2_655 .
O4 Sr1 O4 180.0 16_655 .
O4 Sr1 O4 81.89(12) 17 .
O4 Sr1 O1 60.72(9) 18_545 16_655
O4 Sr1 O1 119.28(9) 3_665 16_655
O4 Sr1 O1 119.29(9) 2_655 16_655
O4 Sr1 O1 60.72(9) 16_655 16_655
O4 Sr1 O1 60.72(9) 17 16_655
O4 Sr1 O1 119.29(9) . 16_655
O4 Sr1 O1 119.28(9) 18_545 .
O4 Sr1 O1 60.71(9) 3_665 .
O4 Sr1 O1 60.71(9) 2_655 .
O4 Sr1 O1 119.28(9) 16_655 .
O4 Sr1 O1 119.28(9) 17 .
O4 Sr1 O1 60.71(9) . .
O1 Sr1 O1 180.0 16_655 .
O4 Mn2 O3 93.40(19) . .
O4 Mn2 O1 88.3(2) . .
O3 Mn2 O1 171.65(15) . .
O4 Mn2 O2 173.34(18) . .
O3 Mn2 O2 83.51(17) . .
O1 Mn2 O2 95.6(2) . .
O4 Mn2 N21 98.7(3) . .
O3 Mn2 N21 106.9(3) . .
O1 Mn2 N21 80.9(2) . .
O2 Mn2 N21 76.6(2) . .
O4 Mn2 N21 106.2(3) . 2_655
O3 Mn2 N21 92.3(3) . 2_655
O1 Mn2 N21 79.3(2) . 2_655
O2 Mn2 N21 79.9(2) . 2_655
N21 Mn2 N21 147.5(4) . 2_655
O4 Mn2 Cl2 93.0(10) . .
O3 Mn2 Cl2 101.5(10) . .
O1 Mn2 Cl2 86.5(10) . .
O2 Mn2 Cl2 81.9(10) . .
N21 Mn2 Cl2 155.6(10) 2_655 .
O4 Mn2 Cl2 100.8(10) . 2_655
O3 Mn2 Cl2 87.0(10) . 2_655
O1 Mn2 Cl2 84.7(9) . 2_655
O2 Mn2 Cl2 85.0(10) . 2_655
N21 Mn2 Cl2 155.3(10) . 2_655
Cl2 Mn2 Cl2 163.4(15) . 2_655
O7 Mn3 O2 84.23(18) . 3_665
O7 Mn3 O6 94.29(19) . .
O2 Mn3 O6 171.88(18) 3_665 .
O7 Mn3 O2 176.20(19) . .
O2 Mn3 O2 96.1(2) 3_665 .
O6 Mn3 O2 85.87(18) . .
O7 Mn3 N11 102.77(18) . .
O2 Mn3 N11 81.31(16) 3_665 .
O6 Mn3 N11 91.27(18) . .
O2 Mn3 N11 81.02(16) . .
O7 Mn3 N21 99.7(3) . .
O2 Mn3 N21 81.7(3) 3_665 .
O6 Mn3 N21 106.4(3) . .
O2 Mn3 N21 76.6(3) . .
N11 Mn3 N21 150.1(3) . .
O7 Mn3 Cl2 94.3(10) . .
O2 Mn3 Cl2 87.3(10) 3_665 .
O6 Mn3 Cl2 100.8(10) . .
O2 Mn3 Cl2 82.0(10) . .
N11 Mn3 Cl2 158.3(9) . .
O8 Mn4 O7 87.66(19) . 2_655
O8 Mn4 N1 92.8(2) . .
O7 Mn4 N1 177.4(2) 2_655 .
O8 Mn4 O5 80.89(19) . .
O7 Mn4 O5 89.74(18) 2_655 .
N1 Mn4 O5 87.8(2) . .
O8 Mn4 O2 132.18(18) . .
O7 Mn4 O2 68.65(15) 2_655 .
N1 Mn4 O2 112.7(2) . .
O5 Mn4 O2 136.73(17) . .
O8 Mn4 O3 159.47(18) . .
O7 Mn4 O3 97.74(17) 2_655 .
N1 Mn4 O3 81.0(2) . .
O5 Mn4 O3 79.35(16) . .
O2 Mn4 O3 67.73(14) . .
O8 Mn4 O6 77.78(17) . .
O7 Mn4 O6 101.70(16) 2_655 .
N1 Mn4 O6 80.9(2) . .
O5 Mn4 O6 155.26(17) . .
O2 Mn4 O6 67.97(15) . .
O3 Mn4 O6 119.97(15) . .
Mn2 O1 Mn2 115.59(14) 3_665 .
Mn2 O1 Mn2 115.59(14) 3_665 2_655
Mn2 O1 Mn2 115.59(14) . 2_655
Mn2 O1 Sr1 102.3(2) 3_665 .
Mn2 O1 Sr1 102.3(2) . .
Mn2 O1 Sr1 102.3(2) 2_655 .
Mn3 O2 Mn3 113.2(2) 2_655 .
Mn3 O2 Mn2 114.6(2) 2_655 .
Mn3 O2 Mn2 117.8(2) . .
Mn3 O2 Mn4 101.68(17) 2_655 .
Mn3 O2 Mn4 103.55(17) . .
Mn2 O2 Mn4 103.19(18) . .
C1 O3 Mn2 124.7(4) . .
C1 O3 Mn4 130.9(4) . .
Mn2 O3 Mn4 104.30(19) . .
O3 C1 C6 119.6(6) . .
O3 C1 C2 119.0(6) . .
C6 C1 C2 121.4(6) . .
C3 C2 C1 117.1(7) . .
C3 C2 C7 122.9(6) . .
C1 C2 C7 119.9(6) . .
C2 C3 C4 123.1(7) . .
C2 C3 H3A 118.4 . .
C4 C3 H3A 118.4 . .
C5 C4 C3 115.6(7) . .
C5 C4 C9 123.1(8) . .
C3 C4 C9 121.2(7) . .
C6 C5 C4 123.6(8) . .
C6 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C5 C6 C1 119.1(6) . .
C5 C6 C8 121.1(7) . .
C1 C6 C8 119.8(6) . .
O4 C7 C2 113.1(6) . .
O4 C7 H7A 109.0 . .
C2 C7 H7A 109.0 . .
O4 C7 H7B 109.0 . .
C2 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 O4 Mn2 117.5(4) . .
C7 O4 Sr1 130.7(4) . .
Mn2 O4 Sr1 108.47(19) . .
O5 C8 C6 113.3(6) . .
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 116.4(4) . .
C8 O5 H5 99(4) . .
Mn4 O5 H5 119(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 117.9(4) . .
C10 O6 Mn4 133.4(4) . .
Mn3 O6 Mn4 101.67(18) . .
O6 C10 C11 119.4(6) . .
O6 C10 C15 119.7(6) . .
C11 C10 C15 120.9(6) . .
C12 C11 C10 119.0(7) . .
C12 C11 C17 119.5(6) . .
C10 C11 C17 121.4(6) . .
C11 C12 C13 123.4(7) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C12 C13 C14 116.0(7) . .
C12 C13 C18 122.7(7) . .
C14 C13 C18 121.3(8) . .
C15 C14 C13 122.6(8) . .
C15 C14 H14A 118.7 . .
C13 C14 H14A 118.7 . .
C14 C15 C10 118.1(6) . .
C14 C15 C16 121.7(6) . .
C10 C15 C16 120.1(6) . .
O7 C16 C15 110.8(5) . .
O7 C16 H16A 109.5 . .
C15 C16 H16A 109.5 . .
O7 C16 H16B 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C16 O7 Mn3 118.6(4) . .
C16 O7 Mn4 136.0(4) . 3_665
Mn3 O7 Mn4 105.32(19) . 3_665
O8 C17 C11 115.4(6) . .
O8 C17 H17A 108.4 . .
C11 C17 H17A 108.4 . .
O8 C17 H17B 108.4 . .
C11 C17 H17B 108.4 . .
H17A C17 H17B 107.5 . .
C17 O8 Mn4 114.7(4) . .
C17 O8 H8 99(5) . .
Mn4 O8 H8 131(5) . .
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 . .
N12 N11 Mn3 129.83(17) . 3_665
N12 N11 Mn3 129.83(17) . 2_655
Mn3 N11 Mn3 83.4(3) 3_665 2_655
N12 N11 Mn3 129.84(17) . .
Mn3 N11 Mn3 83.4(3) 3_665 .
Mn3 N11 Mn3 83.4(3) 2_655 .
N11 N12 N13 180.000(2) . .
N22 N21 Mn2 132.8(6) . .
N22 N21 Mn3 123.3(6) . .
Mn2 N21 Mn3 86.8(3) . .
N22 N21 Mn2 130.8(6) . 3_665
Mn2 N21 Mn2 83.5(3) . 3_665
Mn3 N21 Mn2 83.2(3) . 3_665
N21 N22 N23 179.1(9) . .
Mn2 Cl2 Mn3 73.9(9) . .
Mn2 Cl2 Mn2 71.2(8) . 3_665
Mn3 Cl2 Mn2 71.1(9) . 3_665
C19 N1 Mn4 156.3(8) . .
N1 C19 C20 173.6(12) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O4 2.535(4) 18_545
Sr1 O4 2.535(4) 3_665
Sr1 O4 2.535(4) 2_655
Sr1 O4 2.535(4) 16_655
Sr1 O4 2.535(4) 17
Sr1 O4 2.535(4) .
Sr1 O1 2.658(7) 16_655
Sr1 O1 2.658(7) .
Mn2 O4 1.861(4) .
Mn2 O3 1.908(4) .
Mn2 O1 1.9105(17) .
Mn2 O2 1.942(4) .
Mn2 N21 2.397(10) .
Mn2 N21 2.456(9) 2_655
Mn2 Cl2 2.74(4) .
Mn2 Cl2 2.81(4) 2_655
Mn3 O7 1.893(4) .
Mn3 O2 1.903(4) 3_665
Mn3 O6 1.908(4) .
Mn3 O2 1.918(4) .
Mn3 N11 2.399(6) .
Mn3 N21 2.415(9) .
Mn3 Cl2 2.75(4) .
Mn4 O8 2.206(5) .
Mn4 O7 2.212(4) 2_655
Mn4 N1 2.238(7) .
Mn4 O5 2.251(5) .
Mn4 O2 2.300(4) .
Mn4 O3 2.301(4) .
Mn4 O6 2.361(5) .
O1 Mn2 1.9105(17) 3_665
O1 Mn2 1.9105(17) 2_655
O2 Mn3 1.903(4) 2_655
O3 C1 1.370(8) .
C1 C6 1.387(10) .
C1 C2 1.419(9) .
C2 C3 1.396(10) .
C2 C7 1.485(10) .
C3 C4 1.415(11) .
C3 H3A 0.9500 .
C4 C5 1.407(11) .
C4 C9 1.477(10) .
C5 C6 1.364(10) .
C5 H5A 0.9500 .
C6 C8 1.510(9) .
C7 O4 1.410(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O5 1.448(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O5 H5 0.99(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O6 C10 1.360(8) .
C10 C11 1.380(9) .
C10 C15 1.399(9) .
C11 C12 1.369(10) .
C11 C17 1.516(10) .
C12 C13 1.383(11) .
C12 H12A 0.9500 .
C13 C14 1.411(11) .
C13 C18 1.535(12) .
C14 C15 1.381(10) .
C14 H14A 0.9500 .
C15 C16 1.494(9) .
C16 O7 1.439(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O7 Mn4 2.212(4) 3_665
C17 O8 1.436(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O8 H8 1.02(3) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
N11 N12 1.120(11) .
N11 Mn3 2.399(6) 3_665
N11 Mn3 2.399(6) 2_655
N12 N13 1.170(13) .
N21 N22 1.106(10) .
N21 Mn2 2.456(9) 3_665
N22 N23 1.195(10) .
Cl2 Mn2 2.81(4) 3_665
N1 C19 1.167(11) .
C19 C20 1.482(15) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O21 C21 1.577(17) .
O31B C31B 1.597(19) .
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 0.99(3) 1.86(3) 2.804(12) 159(6)
O8 H8 Cl31 1.02(3) 2.01(3) 2.99(2) 160(6)
O8 H8 O31B 1.02(3) 1.83(5) 2.745(12) 147(7)
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 0.000 0.000 0.500 383.4 98.4 '5 MeOH (= 90 e)'
2 0.333 0.667 0.167 385.1 99.5 '5 MeOH (= 90 e)'
3 0.667 0.333 -0.167 385.0 99.5 '5 MeOH (= 90 e)'
