#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:07:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180248 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/34/7113413.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_7113413
loop_
_publ_author_name
'Ayuk M. Ako'
'Yanhua Lan'
'Oliver Hampe'
'Eduard Cremades'
'Eliseo Ruiz'
'Christopher E. Anson'
'Annie K. Powell'
_publ_section_title
;
 All-round robustness of the Mn19 coordination cluster system:
 experimental validation of a theoretical prediction
;
_journal_name_full               Chem.Commun.
_journal_page_first              5847
_journal_paper_doi               10.1039/C4CC01264J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C120 H137.8 Br7.2 Mn19 N6 O44.8, 2(Br), 16(H2O), 11(C H4 O)'
_chemical_formula_sum            'C131 H214.8 Br9.2 Mn19 N6 O71.8'
_chemical_formula_weight         4801.71
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.217(3)
_cell_length_b                   21.217(3)
_cell_length_c                   35.704(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.86
_cell_volume                     13919(3)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27023
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        29.500
_diffrn_reflns_theta_max         30.272
_diffrn_reflns_theta_min         2.895
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.425
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             7243
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1372P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4639
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc01264j2.cif
_cod_data_source_block           1161ds
_cod_original_cell_volume        13919(5)
_cod_database_code               7113413
#BEGIN Tags that were not found in dictionaries:
_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   0.597
_shelx_estimated_absorpt_t_max   0.718
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.6667 0.3333 0.3333 0.0339(4) Uani 1 6 d S T P . .
Mn2 Mn 0.63420(3) 0.23237(3) 0.24968(2) 0.0316(2) Uani 1 1 d . . . . .
Mn3 Mn 0.56536(3) 0.26821(3) 0.17235(2) 0.0313(2) Uani 1 1 d . . . . .
Mn4 Mn 0.59706(4) 0.12733(4) 0.17299(2) 0.0356(2) Uani 1 1 d . . . . .
Br1A Br 0.6667 0.3333 0.11209(6) 0.0393(5) Uani 0.6 3 d S TU P A 1
O9B O 0.6667 0.3333 0.1325(8) 0.054(6) Uani 0.4 3 d S TU P A 2
H9 H 0.6667 0.3333 0.1045 0.065 Uiso 0.4 3 calc R U P A 2
Br2 Br 0.48831(3) 0.20899(3) 0.24064(2) 0.0398(2) Uani 1 1 d . . . . .
O1 O 0.6667 0.3333 0.26035(17) 0.0347(13) Uani 1 3 d S T P . .
O2 O 0.63532(15) 0.24381(16) 0.19501(10) 0.0337(7) Uani 1 1 d . . . . .
O3 O 0.61457(17) 0.13532(16) 0.23764(10) 0.0381(8) Uani 1 1 d . . . . .
C1 C 0.6189(3) 0.0898(2) 0.26396(16) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.6033(3) 0.0928(3) 0.30217(16) 0.0437(12) Uani 1 1 d . . . . .
C3 C 0.6054(3) 0.0423(3) 0.32745(18) 0.0506(14) Uani 1 1 d . . . . .
H3A H 0.5947 0.0438 0.3532 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6234(4) -0.0109(3) 0.3150(2) 0.0640(17) Uani 1 1 d . . . . .
C5 C 0.6423(4) -0.0103(3) 0.27705(19) 0.0588(16) Uani 1 1 d . . . . .
H5A H 0.6543 -0.0454 0.2685 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6439(3) 0.0413(3) 0.25160(17) 0.0478(13) Uani 1 1 d . . . . .
C7 C 0.5798(3) 0.1464(3) 0.31614(16) 0.0392(11) Uani 1 1 d . . . . .
H7A H 0.5294 0.1296 0.3078 0.047 Uiso 1 1 calc R U . . .
H7B H 0.5803 0.1469 0.3439 0.047 Uiso 1 1 calc R U . . .
O4 O 0.62765(17) 0.22062(17) 0.30225(10) 0.0360(8) Uani 1 1 d . . . . .
C8 C 0.6755(4) 0.0485(4) 0.21298(18) 0.0556(15) Uani 1 1 d . . . . .
H8A H 0.7197 0.0971 0.2109 0.067 Uiso 1 1 calc R U . . .
H8B H 0.6907 0.0117 0.2102 0.067 Uiso 1 1 calc R U . . .
O5 O 0.6265(2) 0.0399(2) 0.18200(11) 0.0497(9) Uani 1 1 d D . . . .
H5 H 0.6076 -0.0014 0.1661 0.060 Uiso 1 1 calc DR U . . .
C9 C 0.6195(5) -0.0698(4) 0.3423(2) 0.083(2) Uani 1 1 d . . . . .
H9A H 0.6680 -0.0538 0.3527 0.125 Uiso 1 1 calc R U . . .
H9B H 0.6024 -0.1157 0.3288 0.125 Uiso 1 1 calc R U . . .
H9C H 0.5857 -0.0770 0.3628 0.125 Uiso 1 1 calc R U . . .
O6 O 0.52974(17) 0.17790(17) 0.14511(10) 0.0363(7) Uani 1 1 d . . . . .
C10 C 0.4985(3) 0.1709(3) 0.11015(15) 0.0382(11) Uani 1 1 d . . . . .
C11 C 0.4469(3) 0.1943(3) 0.10398(17) 0.0436(12) Uani 1 1 d . . . . .
C12 C 0.4166(3) 0.1864(3) 0.06826(19) 0.0586(16) Uani 1 1 d . . . . .
H12A H 0.3828 0.2027 0.0644 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4339(4) 0.1549(4) 0.0374(2) 0.0703(19) Uani 1 1 d D . . . .
C14 C 0.4859(4) 0.1333(4) 0.04397(19) 0.0652(18) Uani 1 1 d . . . . .
H14A H 0.4993 0.1130 0.0239 0.078 Uiso 1 1 calc R U . . .
C15 C 0.5190(3) 0.1410(3) 0.07941(16) 0.0464(13) Uani 1 1 d . . . . .
C16 C 0.4285(3) 0.2297(3) 0.13684(17) 0.0442(12) Uani 1 1 d . . . . .
H16A H 0.3960 0.2475 0.1279 0.053 Uiso 1 1 calc R U . . .
H16B H 0.4025 0.1929 0.1566 0.053 Uiso 1 1 calc R U . . .
O7 O 0.49466(17) 0.29032(16) 0.15247(10) 0.0366(8) Uani 1 1 d . . . . .
C17 C 0.5799(3) 0.1238(3) 0.08406(17) 0.0520(14) Uani 1 1 d . . . . .
H17A H 0.5837 0.1007 0.0607 0.062 Uiso 1 1 calc R U . . .
H17B H 0.6262 0.1702 0.0872 0.062 Uiso 1 1 calc R U . . .
O8 O 0.5713(2) 0.0758(2) 0.11579(12) 0.0523(10) Uani 1 1 d D . . . .
H8 H 0.5556 0.0257 0.1123 0.063 Uiso 1 1 calc DR U . . .
C18A C 0.4055(7) 0.1528(7) -0.0031(3) 0.064(3) Uiso 0.65 1 d D . P B 1
H18A H 0.3698 0.1693 -0.0027 0.095 Uiso 0.65 1 calc R U P B 1
H18B H 0.3824 0.1029 -0.0127 0.095 Uiso 0.65 1 calc R U P B 1
H18C H 0.4463 0.1849 -0.0193 0.095 Uiso 0.65 1 calc R U P B 1
C18B C 0.3750(11) 0.1265(12) 0.0058(6) 0.064(5) Uiso 0.35 1 d D . P B 2
H18D H 0.3462 0.1509 0.0078 0.097 Uiso 0.35 1 calc R U P B 2
H18E H 0.3429 0.0739 0.0086 0.097 Uiso 0.35 1 calc R U P B 2
H18F H 0.3988 0.1370 -0.0187 0.097 Uiso 0.35 1 calc R U P B 2
N1 N 0.4799(3) 0.0402(2) 0.19094(16) 0.0541(12) Uani 1 1 d . . . . .
C19 C 0.4278(3) 0.0219(3) 0.20923(17) 0.0537(14) Uani 1 1 d . . . . .
C20 C 0.3618(4) -0.0009(4) 0.2318(2) 0.0708(19) Uani 1 1 d . . . . .
H20A H 0.3728 0.0335 0.2525 0.106 Uiso 1 1 calc R U . . .
H20B H 0.3449 -0.0497 0.2420 0.106 Uiso 1 1 calc R U . . .
H20C H 0.3236 -0.0016 0.2161 0.106 Uiso 1 1 calc R U . . .
O21A O 0.5231(7) -0.1140(7) 0.1893(4) 0.126(4) Uiso 0.7 1 d . . P C 1
O21B O 0.5255(19) -0.110(2) 0.1696(11) 0.154(13) Uiso 0.3 1 d . . P D 2
O31A O 0.4444(10) -0.0684(10) 0.1148(6) 0.101(6) Uiso 0.4 1 d . . P E 1
Br31 Br 0.4585(3) -0.0968(3) 0.0928(2) 0.0800(16) Uiso 0.1667 1 d . . P F 2
Br32 Br 0.4648(3) -0.0863(3) 0.07653(17) 0.0668(13) Uiso 0.1667 1 d . . P G 3
O31D O 0.4566(11) -0.0567(12) 0.0991(7) 0.069(6) Uiso 0.2667 1 d . . P H 4
O41A O 0.4837(5) -0.2026(5) 0.1158(3) 0.058(3) Uiso 0.5 1 d . . P I 1
O41B O 0.4803(5) -0.2034(5) 0.1015(3) 0.044(2) Uiso 0.5 1 d . . P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3566 0.9084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9345 2.9323 '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 Mn1 O4 99.99(11) 16_655 17
O4 Mn1 O4 80.01(11) 16_655 2_655
O4 Mn1 O4 180.0 17 2_655
O4 Mn1 O4 80.01(11) 16_655 3_665
O4 Mn1 O4 80.01(11) 17 3_665
O4 Mn1 O4 99.99(11) 2_655 3_665
O4 Mn1 O4 180.0 16_655 .
O4 Mn1 O4 80.01(11) 17 .
O4 Mn1 O4 99.99(11) 2_655 .
O4 Mn1 O4 99.99(11) 3_665 .
O4 Mn1 O4 99.99(11) 16_655 18_545
O4 Mn1 O4 99.99(11) 17 18_545
O4 Mn1 O4 80.01(11) 2_655 18_545
O4 Mn1 O4 180.0 3_665 18_545
O4 Mn1 O4 80.01(11) . 18_545
O4 Mn2 O1 85.0(2) . .
O4 Mn2 O3 96.76(14) . .
O1 Mn2 O3 172.68(11) . .
O4 Mn2 O2 176.69(13) . .
O1 Mn2 O2 94.8(2) . .
O3 Mn2 O2 83.90(14) . .
O4 Mn2 Br2 94.94(10) . .
O1 Mn2 Br2 88.28(3) . .
O3 Mn2 Br2 98.63(10) . .
O2 Mn2 Br2 81.75(8) . .
O4 Mn2 Br2 98.51(10) . 2_655
O1 Mn2 Br2 86.05(3) . 2_655
O3 Mn2 Br2 86.66(10) . 2_655
O2 Mn2 Br2 84.76(9) . 2_655
Br2 Mn2 Br2 164.87(4) . 2_655
O7 Mn3 O6 95.18(14) . .
O7 Mn3 O2 84.88(13) . 3_665
O6 Mn3 O2 173.54(14) . 3_665
O7 Mn3 O2 177.26(15) . .
O6 Mn3 O2 85.35(14) . .
O2 Mn3 O2 94.90(18) 3_665 .
O7 Mn3 O9B 103.2(4) . .
O6 Mn3 O9B 93.8(4) . .
O2 Mn3 O9B 79.9(4) 3_665 .
O2 Mn3 O9B 79.5(4) . .
O7 Mn3 Br2 94.47(11) . .
O6 Mn3 Br2 98.01(10) . .
O2 Mn3 Br2 88.42(10) 3_665 .
O2 Mn3 Br2 82.79(10) . .
O9B Mn3 Br2 157.7(5) . .
O7 Mn3 Br1A 95.40(11) . .
O6 Mn3 Br1A 85.84(11) . .
O2 Mn3 Br1A 87.72(10) 3_665 .
O2 Mn3 Br1A 87.31(10) . .
Br2 Mn3 Br1A 169.03(4) . .
O7 Mn4 O8 88.23(14) 2_655 .
O7 Mn4 O5 90.77(14) 2_655 .
O8 Mn4 O5 80.22(14) . .
O7 Mn4 O2 69.88(11) 2_655 .
O8 Mn4 O2 134.07(13) . .
O5 Mn4 O2 137.25(13) . .
O7 Mn4 N1 175.25(16) 2_655 .
O8 Mn4 N1 87.71(17) . .
O5 Mn4 N1 86.11(16) . .
O2 Mn4 N1 114.80(15) . .
O7 Mn4 O3 101.42(12) 2_655 .
O8 Mn4 O3 157.69(12) . .
O5 Mn4 O3 79.58(13) . .
O2 Mn4 O3 68.20(11) . .
N1 Mn4 O3 81.56(16) . .
O7 Mn4 O6 101.26(12) 2_655 .
O8 Mn4 O6 77.60(12) . .
O5 Mn4 O6 154.33(13) . .
O2 Mn4 O6 68.42(11) . .
N1 Mn4 O6 80.27(14) . .
O3 Mn4 O6 119.28(12) . .
Mn3 Br1A Mn3 69.64(5) 2_655 3_665
Mn3 Br1A Mn3 69.64(5) 2_655 .
Mn3 Br1A Mn3 69.64(5) 3_665 .
Mn3 O9B Mn3 87.5(8) 2_655 .
Mn3 O9B Mn3 87.5(8) 2_655 3_665
Mn3 O9B Mn3 87.5(8) . 3_665
Mn3 O9B H9 127.0 2_655 .
Mn3 O9B H9 127.0 . .
Mn3 O9B H9 127.0 3_665 .
Mn3 Br2 Mn2 72.05(2) . .
Mn3 Br2 Mn2 69.15(2) . 3_665
Mn2 Br2 Mn2 67.90(3) . 3_665
Mn2 O1 Mn2 116.20(12) 2_655 3_665
Mn2 O1 Mn2 116.20(12) 2_655 .
Mn2 O1 Mn2 116.20(12) 3_665 .
Mn3 O2 Mn2 115.33(15) 2_655 .
Mn3 O2 Mn3 112.71(17) 2_655 .
Mn2 O2 Mn3 118.38(16) . .
Mn3 O2 Mn4 100.62(13) 2_655 .
Mn2 O2 Mn4 103.23(13) . .
Mn3 O2 Mn4 103.42(13) . .
C1 O3 Mn2 122.6(3) . .
C1 O3 Mn4 133.3(3) . .
Mn2 O3 Mn4 103.83(14) . .
O3 C1 C2 121.8(4) . .
O3 C1 C6 117.8(5) . .
C2 C1 C6 120.3(5) . .
C1 C2 C3 119.0(5) . .
C1 C2 C7 121.1(4) . .
C3 C2 C7 119.8(5) . .
C2 C3 C4 121.2(6) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 118.7(5) . .
C5 C4 C9 120.6(6) . .
C3 C4 C9 120.7(6) . .
C6 C5 C4 121.4(5) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C1 118.8(6) . .
C5 C6 C8 120.4(5) . .
C1 C6 C8 120.7(5) . .
O4 C7 C2 112.3(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 116.3(3) . .
C7 O4 Mn1 128.8(3) . .
Mn2 O4 Mn1 111.42(14) . .
O5 C8 C6 115.3(5) . .
O5 C8 H8A 108.5 . .
C6 C8 H8A 108.5 . .
O5 C8 H8B 108.5 . .
C6 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 O5 Mn4 118.4(3) . .
C8 O5 H5 120.8 . .
Mn4 O5 H5 120.8 . .
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 119.2(3) . .
C10 O6 Mn4 133.5(3) . .
Mn3 O6 Mn4 102.12(14) . .
O6 C10 C11 120.7(4) . .
O6 C10 C15 120.0(4) . .
C11 C10 C15 119.3(5) . .
C12 C11 C10 119.0(5) . .
C12 C11 C16 122.6(5) . .
C10 C11 C16 118.4(5) . .
C11 C12 C13 123.4(5) . .
C11 C12 H12A 118.3 . .
C13 C12 H12A 118.3 . .
C14 C13 C12 116.6(6) . .
C14 C13 C18A 120.0(7) . .
C12 C13 C18A 122.9(6) . .
C14 C13 C18B 126.9(9) . .
C12 C13 C18B 113.2(9) . .
C13 C14 C15 122.4(6) . .
C13 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C14 C15 C10 119.3(5) . .
C14 C15 C17 120.2(5) . .
C10 C15 C17 120.2(5) . .
O7 C16 C11 110.7(4) . .
O7 C16 H16A 109.5 . .
C11 C16 H16A 109.5 . .
O7 C16 H16B 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 108.1 . .
C16 O7 Mn3 116.8(3) . .
C16 O7 Mn4 136.7(3) . 3_665
Mn3 O7 Mn4 104.60(14) . 3_665
O8 C17 C15 115.1(5) . .
O8 C17 H17A 108.5 . .
C15 C17 H17A 108.5 . .
O8 C17 H17B 108.5 . .
C15 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 O8 Mn4 116.5(3) . .
C17 O8 H8 121.8 . .
Mn4 O8 H8 121.8 . .
C13 C18A H18A 109.5 . .
C13 C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C13 C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C13 C18B H18D 109.5 . .
C13 C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C13 C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C19 N1 Mn4 150.9(5) . .
N1 C19 C20 179.1(7) . .
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
Mn1 O4 2.378(3) 16_655
Mn1 O4 2.378(3) 17
Mn1 O4 2.378(3) 2_655
Mn1 O4 2.378(3) 3_665
Mn1 O4 2.378(3) .
Mn1 O4 2.378(3) 18_545
Mn2 O4 1.890(4) .
Mn2 O1 1.9321(14) .
Mn2 O3 1.934(3) .
Mn2 O2 1.965(4) .
Mn2 Br2 2.8976(9) .
Mn2 Br2 2.9753(9) 2_655
Mn3 O7 1.918(3) .
Mn3 O6 1.934(3) .
Mn3 O2 1.952(3) 3_665
Mn3 O2 1.973(3) .
Mn3 O9B 2.364(17) .
Mn3 Br2 2.8537(10) .
Mn3 Br1A 2.8614(18) .
Mn4 O7 2.239(3) 2_655
Mn4 O8 2.251(4) .
Mn4 O5 2.256(3) .
Mn4 O2 2.319(3) .
Mn4 N1 2.326(5) .
Mn4 O3 2.331(4) .
Mn4 O6 2.391(3) .
Br1A Mn3 2.8614(18) 2_655
Br1A Mn3 2.8614(18) 3_665
O9B Mn3 2.364(17) 2_655
O9B Mn3 2.364(17) 3_665
O9B H9 1.0000 .
Br2 Mn2 2.9752(9) 3_665
O1 Mn2 1.9320(14) 2_655
O1 Mn2 1.9320(14) 3_665
O2 Mn3 1.952(3) 2_655
O3 C1 1.382(6) .
C1 C2 1.412(8) .
C1 C6 1.445(7) .
C2 C3 1.418(8) .
C2 C7 1.536(7) .
C3 C4 1.431(8) .
C3 H3A 0.9500 .
C4 C5 1.410(9) .
C4 C9 1.557(8) .
C5 C6 1.410(8) .
C5 H5A 0.9500 .
C6 C8 1.507(9) .
C7 O4 1.468(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O5 1.466(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O5 H5 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O6 C10 1.386(6) .
C10 C11 1.428(7) .
C10 C15 1.440(7) .
C11 C12 1.400(8) .
C11 C16 1.545(8) .
C12 C13 1.429(10) .
C12 H12A 0.9500 .
C13 C14 1.411(9) .
C13 C18A 1.557(11) .
C13 C18B 1.561(15) .
C14 C15 1.416(8) .
C14 H14A 0.9500 .
C15 C17 1.516(7) .
C16 O7 1.460(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
O7 Mn4 2.239(3) 3_665
C17 O8 1.472(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
O8 H8 0.9500 .
C18A H18A 0.9800 .
C18A H18B 0.9800 .
C18A H18C 0.9800 .
C18B H18D 0.9800 .
C18B H18E 0.9800 .
C18B H18F 0.9800 .
N1 C19 1.170(8) .
C19 C20 1.474(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
_geom_hbond_site_symmetry_A
C7 H7B Br2 0.99 3.00 3.973(6) 168.4 18_545
O5 H5 O21A 0.95 2.31 2.895(14) 119.5 .
O5 H5 O21B 0.95 2.09 2.85(4) 136.0 .
O8 H8 O31A 0.95 2.20 2.893(19) 128.7 .
O8 H8 Br31 0.95 2.48 3.324(7) 148.5 .
O8 H8 Br32 0.95 2.53 3.335(6) 142.4 .
O8 H8 O31D 0.95 2.01 2.71(2) 129.3 .
C20 H20B Br31 0.98 3.06 3.898(9) 144.7 15_445
C20 H20B Br32 0.98 3.05 3.910(9) 147.8 15_445
C20 H20C O5 0.98 2.65 3.513(9) 147.1 15_445
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 0.500 539 193 '11 MeOH (= 198 e)'
2 0.333 0.667 0.167 540 193 '11 MeOH (= 198 e)'
3 0.667 0.333 0.833 540 193 '11 MeOH (= 198 e)'
