#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110010.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_4110010
loop_
_publ_author_name
'Constantinos J. Milios'
'Ross Inglis'
'Alina Vinslava'
'Rashmi Bagai'
'Wolfgang Wernsdorfer'
'Simon Parsons'
'Spyros P. Perlepes'
'George Christou'
'Euan K. Brechin'
_publ_contact_author_name        'Stephen A. Moggach'
_publ_section_title
;
 Toward a Magnetostructural Correlation for a Family of Mn6SMMs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12505
_journal_page_last               12511
_journal_paper_doi               10.1021/ja0736616
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         '[Mn6 (EtOH)6 (C6H4BrCOO)2 (MeSao)6 O2].EtOH'
_chemical_formula_sum            'C74 H86 Br2 Mn6 N6 O24'
_chemical_formula_weight         1932.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-12-14
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                98.4370(10)
_cell_angle_beta                 90.7260(10)
_cell_angle_gamma                104.6930(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2619(2)
_cell_length_b                   12.4095(3)
_cell_length_c                   14.2027(3)
_cell_measurement_reflns_used    8817
_cell_measurement_temperature    150
_cell_measurement_theta_max      56
_cell_measurement_theta_min      5
_cell_volume                     2065.03(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.727
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24702
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         31.279
_diffrn_reflns_theta_min         1.451
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_platon_squeeze_details
; 
A disordered EtOH solvent molecule was Squeezed.
;
_refine_diff_density_max         2.70
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7855
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001865
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.74 4.02 4.58 1.43 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0646
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7855
_reflns_number_total             17345
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.0337(19)
_oxford_structure_analysis_title 'teb6145 in P-1'
_cod_data_source_file            ja0736616si20070712_055335_06.cif
_cod_data_source_block           eb6145
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4110010
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Mn1 Mn 0.45292(4) 0.74682(4) 0.34051(3) 0.0158 1.0000 Uani . . . .
Mn2 Mn 0.39980(4) 0.48685(4) 0.40922(3) 0.0145 1.0000 Uani . . . .
Mn3 Mn 0.64084(4) 0.60550(4) 0.34219(3) 0.0162 1.0000 Uani . . . .
C10 C 0.4388(2) 0.9533(3) 0.2483(2) 0.0232 1.0000 Uani D . . .
C11 C 0.3729(3) 1.0191(3) 0.2174(2) 0.0291 1.0000 Uani D . . .
C12 C 0.3884(3) 1.0885(3) 0.1475(2) 0.0319 1.0000 Uani D . . .
C13 C 0.4871(3) 1.0942(3) 0.0994(3) 0.0331 1.0000 Uani D . . .
C14 C 0.5535(3) 1.0300(3) 0.1319(2) 0.0308 1.0000 Uani D . . .
C15 C 0.5394(2) 0.9613(3) 0.2025(2) 0.0229 1.0000 Uani D . . .
C16 C 0.6231(3) 0.8970(3) 0.2373(3) 0.0244 1.0000 Uani . . . .
C17 C 0.7399(4) 0.9355(4) 0.2119(4) 0.0483 1.0000 Uani . . . .
C20 C 0.1967(2) 0.3408(2) 0.4507(2) 0.0206 1.0000 Uani D . . .
C21 C 0.1512(2) 0.2284(2) 0.4606(2) 0.0241 1.0000 Uani D . . .
C22 C 0.0393(2) 0.1817(3) 0.4276(2) 0.0275 1.0000 Uani D . . .
C23 C -0.0243(3) 0.2431(2) 0.3871(3) 0.0275 1.0000 Uani D . . .
C24 C 0.0210(2) 0.3564(2) 0.3803(2) 0.0246 1.0000 Uani D . . .
C25 C 0.1328(2) 0.4043(2) 0.4134(2) 0.0204 1.0000 Uani D . . .
C26 C 0.1758(3) 0.5315(3) 0.4055(2) 0.0193 1.0000 Uani . . . .
C27 C 0.1014(3) 0.6100(3) 0.4059(3) 0.0291 1.0000 Uani . . . .
C30 C 0.7899(2) 0.5036(2) 0.2715(2) 0.0211 1.0000 Uani D . . .
C31 C 0.8754(3) 0.5303(3) 0.2091(2) 0.0303 1.0000 Uani D . . .
C32 C 0.8849(3) 0.4365(2) 0.1467(3) 0.0341 1.0000 Uani D . . .
C33 C 0.8161(3) 0.3292(3) 0.1486(3) 0.0363 1.0000 Uani D . . .
C34 C 0.7333(3) 0.3022(2) 0.2131(2) 0.0299 1.0000 Uani D . . .
C35 C 0.7228(3) 0.39588(19) 0.2751(2) 0.0212 1.0000 Uani D . . .
C36 C 0.6390(3) 0.3639(3) 0.3379(2) 0.0194 1.0000 Uani . . . .
C37 C 0.5997(4) 0.2450(3) 0.3670(3) 0.0306 1.0000 Uani . . . .
C120 C 0.2763(4) 0.7109(4) 0.1324(4) 0.0422 1.0000 Uani . . . .
C121 C 0.1659(4) 0.6279(5) 0.1267(4) 0.0492 1.0000 Uani . . . .
C210 C 0.3023(3) 0.3910(3) 0.1958(2) 0.0205 1.0000 Uani . . . .
C211 C 0.1965(3) 0.3094(3) 0.1444(2) 0.0193 1.0000 Uani . . . .
C212 C 0.1660(3) 0.3138(3) 0.0463(2) 0.0245 1.0000 Uani . . . .
C213 C 0.0684(3) 0.2409(3) -0.0014(3) 0.0261 1.0000 Uani . . . .
C214 C 0.0008(3) 0.1649(3) 0.0501(3) 0.0235 1.0000 Uani . . . .
C215 C 0.0297(3) 0.1580(3) 0.1482(3) 0.0287 1.0000 Uani . . . .
C216 C 0.1291(3) 0.2307(3) 0.1947(2) 0.0257 1.0000 Uani . . . .
C310 C 0.6284(3) 0.6026(3) 0.1092(2) 0.0251 1.0000 Uani . . . .
C311 C 0.5576(4) 0.6645(4) 0.0461(3) 0.0310 1.0000 Uani . . . .
C1100 C 0.5922(9) 0.9154(6) 0.5338(7) 0.0388(15) 0.477(12) Uiso D U P 1
C1101 C 0.6248(8) 0.9127(6) 0.5329(6) 0.0365(14) 0.523(12) Uiso D U P 2
C1110 C 0.6768(7) 1.0204(7) 0.5421(7) 0.0362(18) 0.477(12) Uiso D U P 1
C1111 C 0.6748(7) 1.0034(7) 0.4789(6) 0.0339(16) 0.523(12) Uiso D U P 2
N16 N 0.5982(2) 0.8103(2) 0.2886(2) 0.0184 1.0000 Uani . . . .
N26 N 0.2821(2) 0.5735(2) 0.39907(19) 0.0170 1.0000 Uani . . . .
N36 N 0.6002(2) 0.4431(2) 0.37026(19) 0.0164 1.0000 Uani . . . .
O1 O 0.4182(2) 0.8856(2) 0.32198(18) 0.0225 1.0000 Uani . . . .
O2 O 0.31217(19) 0.38219(19) 0.48478(16) 0.0182 1.0000 Uani . . . .
O3 O 0.7839(2) 0.5913(2) 0.32499(18) 0.0222 1.0000 Uani . . . .
O11 O 0.5645(2) 0.8099(2) 0.48079(18) 0.0269 1.0000 Uani D U . .
O12 O 0.3651(2) 0.6815(2) 0.19433(18) 0.0247 1.0000 Uani D . . .
O20 O 0.3258(2) 0.3816(2) 0.28437(17) 0.0242 1.0000 Uani . . . .
O21 O 0.3571(2) 0.4627(2) 0.14700(18) 0.0245 1.0000 Uani . . . .
O31 O 0.5775(2) 0.5604(2) 0.19044(17) 0.0237 1.0000 Uani D . . .
O123 O 0.49366(19) 0.60984(19) 0.35902(16) 0.0167 1.0000 Uani . . . .
O163 O 0.6843(2) 0.7620(2) 0.31969(19) 0.0225 1.0000 Uani . . . .
O261 O 0.3170(2) 0.68822(19) 0.39547(17) 0.0206 1.0000 Uani . . . .
O362 O 0.52436(19) 0.41439(19) 0.43508(16) 0.0166 1.0000 Uani . . . .
Br1 Br -0.13558(3) 0.06823(3) -0.01414(3) 0.0315 1.0000 Uani . . . .
H11 H 0.582(5) 0.768(4) 0.514(3) 0.0378 1.0000 Uiso D . . .
H12 H 0.354(5) 0.6144(13) 0.174(4) 0.0373 1.0000 Uiso D . . .
H31 H 0.515(2) 0.519(4) 0.172(4) 0.0350 1.0000 Uiso D . . .
H111 H 0.3053 1.0160 0.2500 0.0342 1.0000 Uiso . . . .
H121 H 0.3354 1.1290 0.1338 0.0385 1.0000 Uiso . . . .
H131 H 0.5073 1.1375 0.0494 0.0405 1.0000 Uiso . . . .
H141 H 0.6215 1.0336 0.0997 0.0370 1.0000 Uiso . . . .
H171 H 0.7851 0.8901 0.2369 0.0629 1.0000 Uiso . . . .
H172 H 0.7700 1.0149 0.2395 0.0629 1.0000 Uiso . . . .
H173 H 0.7430 0.9272 0.1424 0.0629 1.0000 Uiso . . . .
H211 H 0.1940 0.1861 0.4883 0.0287 1.0000 Uiso . . . .
H221 H 0.0051 0.1052 0.4328 0.0299 1.0000 Uiso . . . .
H231 H -0.0997 0.2073 0.3637 0.0309 1.0000 Uiso . . . .
H241 H -0.0225 0.3992 0.3541 0.0297 1.0000 Uiso . . . .
H271 H 0.1474 0.6857 0.4002 0.0346 1.0000 Uiso . . . .
H272 H 0.0626 0.6128 0.4658 0.0346 1.0000 Uiso . . . .
H273 H 0.0455 0.5831 0.3522 0.0346 1.0000 Uiso . . . .
H311 H 0.9219 0.6043 0.2092 0.0391 1.0000 Uiso . . . .
H321 H 0.9408 0.4461 0.1007 0.0429 1.0000 Uiso . . . .
H331 H 0.8265 0.2698 0.1022 0.0434 1.0000 Uiso . . . .
H341 H 0.6887 0.2277 0.2146 0.0357 1.0000 Uiso . . . .
H371 H 0.5397 0.2441 0.4120 0.0360 1.0000 Uiso . . . .
H372 H 0.6636 0.2266 0.3971 0.0360 1.0000 Uiso . . . .
H373 H 0.5709 0.1892 0.3102 0.0360 1.0000 Uiso . . . .
H1201 H 0.2669 0.7858 0.1601 0.0495 1.0000 Uiso . . . .
H1202 H 0.3035 0.7137 0.0673 0.0495 1.0000 Uiso . . . .
H1211 H 0.1124 0.6501 0.0866 0.0594 1.0000 Uiso . . . .
H1212 H 0.1379 0.6248 0.1908 0.0594 1.0000 Uiso . . . .
H1213 H 0.1741 0.5534 0.0988 0.0594 1.0000 Uiso . . . .
H2121 H 0.2135 0.3676 0.0136 0.0292 1.0000 Uiso . . . .
H2131 H 0.0493 0.2433 -0.0660 0.0305 1.0000 Uiso . . . .
H2151 H -0.0182 0.1044 0.1809 0.0325 1.0000 Uiso . . . .
H2161 H 0.1497 0.2266 0.2584 0.0293 1.0000 Uiso . . . .
H3101 H 0.7007 0.6580 0.1317 0.0308 1.0000 Uiso . . . .
H3102 H 0.6435 0.5382 0.0663 0.0308 1.0000 Uiso . . . .
H3111 H 0.6018 0.6895 -0.0073 0.0398 1.0000 Uiso . . . .
H3112 H 0.5426 0.7299 0.0863 0.0398 1.0000 Uiso . . . .
H3113 H 0.4859 0.6114 0.0216 0.0398 1.0000 Uiso . . . .
H1102 H 0.6869 0.8979 0.5701 0.0436 0.523(12) Uiso . . P 2
H1101 H 0.5725 0.9403 0.5771 0.0436 0.523(12) Uiso . . P 2
H1115 H 0.7154 1.0720 0.5240 0.0406 0.523(12) Uiso . . P 2
H1116 H 0.7294 0.9786 0.4344 0.0406 0.523(12) Uiso . . P 2
H1114 H 0.6138 1.0213 0.4415 0.0406 0.523(12) Uiso . . P 2
H1103 H 0.5962 0.8971 0.5991 0.0466 0.477(12) Uiso . . P 1
H1104 H 0.5227 0.9399 0.5241 0.0466 0.477(12) Uiso . . P 1
H1111 H 0.6593 1.0741 0.5937 0.0435 0.477(12) Uiso . . P 1
H1112 H 0.7508 1.0082 0.5562 0.0435 0.477(12) Uiso . . P 1
H1113 H 0.6780 1.0506 0.4820 0.0435 0.477(12) Uiso . . P 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N16 . Mn1 O1 . 85.14(11) yes
N16 . Mn1 O11 . 80.12(11) yes
O1 . Mn1 O11 . 99.38(10) yes
N16 . Mn1 O12 . 93.29(11) yes
O1 . Mn1 O12 . 83.81(10) yes
O11 . Mn1 O12 . 172.35(10) yes
N16 . Mn1 O123 . 92.89(11) yes
O1 . Mn1 O123 . 177.90(10) yes
O11 . Mn1 O123 . 79.55(10) yes
O12 . Mn1 O123 . 97.03(10) yes
N16 . Mn1 O261 . 177.52(11) yes
O1 . Mn1 O261 . 95.20(11) yes
O11 . Mn1 O261 . 97.41(10) yes
O12 . Mn1 O261 . 89.19(10) yes
O123 . Mn1 O261 . 86.74(10) yes
O362 2_666 Mn2 Mn2 2_666 34.63(5) yes
O362 2_666 Mn2 N26 . 95.03(9) yes
Mn2 2_666 Mn2 N26 . 129.66(8) yes
O362 2_666 Mn2 O2 . 81.75(9) yes
Mn2 2_666 Mn2 O2 . 81.02(7) yes
N26 . Mn2 O2 . 95.33(11) yes
O362 2_666 Mn2 O20 . 171.83(9) yes
Mn2 2_666 Mn2 O20 . 141.79(8) yes
N26 . Mn2 O20 . 88.02(11) yes
O2 . Mn2 O20 . 90.43(10) yes
O362 2_666 Mn2 O123 . 86.80(9) yes
Mn2 2_666 Mn2 O123 . 91.02(7) yes
N26 . Mn2 O123 . 83.09(10) yes
O2 . Mn2 O123 . 168.28(10) yes
O20 . Mn2 O123 . 101.10(10) yes
O362 2_666 Mn2 O362 . 77.58(9) yes
Mn2 2_666 Mn2 O362 . 42.95(6) yes
N26 . Mn2 O362 . 172.57(10) yes
O2 . Mn2 O362 . 84.47(10) yes
O20 . Mn2 O362 . 99.41(10) yes
O123 . Mn2 O362 . 95.59(9) yes
O2 2_666 Mn3 N36 . 73.74(9) yes
O2 2_666 Mn3 O3 . 85.49(10) yes
N36 . Mn3 O3 . 87.13(11) yes
O2 2_666 Mn3 O31 . 168.51(9) yes
N36 . Mn3 O31 . 95.37(10) yes
O3 . Mn3 O31 . 97.84(11) yes
O2 2_666 Mn3 O123 . 94.42(9) yes
N36 . Mn3 O123 . 89.27(10) yes
O3 . Mn3 O123 . 176.28(11) yes
O31 . Mn3 O123 . 81.55(10) yes
O2 2_666 Mn3 O163 . 104.19(10) yes
N36 . Mn3 O163 . 177.65(11) yes
O3 . Mn3 O163 . 91.61(11) yes
O31 . Mn3 O163 . 86.77(11) yes
O123 . Mn3 O163 . 92.02(10) yes
C11 . C10 C15 . 113.8(3) yes
C11 . C10 O1 . 128.4(2) yes
C15 . C10 O1 . 117.7(2) yes
C10 . C11 C12 . 131.6(3) yes
C10 . C11 H111 . 114.2 no
C12 . C11 H111 . 114.2 no
C11 . C12 C13 . 114.9(3) yes
C11 . C12 H121 . 122.5 no
C13 . C12 H121 . 122.6 no
C12 . C13 C14 . 113.1(3) yes
C12 . C13 H131 . 123.4 no
C14 . C13 H131 . 123.5 no
C13 . C14 C15 . 132.4(3) yes
C13 . C14 H141 . 113.8 no
C15 . C14 H141 . 113.8 no
C14 . C15 C10 . 114.1(3) yes
C14 . C15 C16 . 128.3(3) yes
C10 . C15 C16 . 117.5(2) yes
C15 . C16 C17 . 115.8(3) yes
C15 . C16 N16 . 126.9(3) yes
C17 . C16 N16 . 117.3(4) yes
C16 . C17 H171 . 109.5 no
C16 . C17 H172 . 109.5 no
H171 . C17 H172 . 109.5 no
C16 . C17 H173 . 109.5 no
H171 . C17 H173 . 109.5 no
H172 . C17 H173 . 109.5 no
C21 . C20 C25 . 122.0(3) yes
C21 . C20 O2 . 113.0(2) yes
C25 . C20 O2 . 125.0(2) yes
C20 . C21 C22 . 116.2(3) yes
C20 . C21 H211 . 121.9 no
C22 . C21 H211 . 121.9 no
C21 . C22 C23 . 122.3(3) yes
C21 . C22 H221 . 118.8 no
C23 . C22 H221 . 118.8 no
C22 . C23 C24 . 120.9(3) yes
C22 . C23 H231 . 119.6 no
C24 . C23 H231 . 119.6 no
C23 . C24 C25 . 117.4(3) yes
C23 . C24 H241 . 121.3 no
C25 . C24 H241 . 121.3 no
C20 . C25 C24 . 121.1(3) yes
C20 . C25 C26 . 124.8(2) yes
C24 . C25 C26 . 114.1(2) yes
C25 . C26 C27 . 124.2(3) yes
C25 . C26 N26 . 118.8(3) yes
C27 . C26 N26 . 117.0(3) yes
C26 . C27 H271 . 109.5 no
C26 . C27 H272 . 109.5 no
H271 . C27 H272 . 109.5 no
C26 . C27 H273 . 109.5 no
H271 . C27 H273 . 109.5 no
H272 . C27 H273 . 109.5 no
C31 . C30 C35 . 125.2(3) yes
C31 . C30 O3 . 109.5(2) yes
C35 . C30 O3 . 125.2(2) yes
C30 . C31 C32 . 112.2(3) yes
C30 . C31 H311 . 123.9 no
C32 . C31 H311 . 123.9 no
C31 . C32 C33 . 122.7(3) yes
C31 . C32 H321 . 118.7 no
C33 . C32 H321 . 118.7 no
C32 . C33 C34 . 125.0(3) yes
C32 . C33 H331 . 117.5 no
C34 . C33 H331 . 117.5 no
C33 . C34 C35 . 112.5(3) yes
C33 . C34 H341 . 123.8 no
C35 . C34 H341 . 123.8 no
C30 . C35 C34 . 122.3(3) yes
C30 . C35 C36 . 127.7(2) yes
C34 . C35 C36 . 110.0(2) yes
C35 . C36 C37 . 125.3(3) yes
C35 . C36 N36 . 111.5(3) yes
C37 . C36 N36 . 123.2(3) yes
C36 . C37 H371 . 109.5 no
C36 . C37 H372 . 109.5 no
H371 . C37 H372 . 109.5 no
C36 . C37 H373 . 109.5 no
H371 . C37 H373 . 109.5 no
H372 . C37 H373 . 109.5 no
C121 . C120 O12 . 112.5(4) yes
C121 . C120 H1201 . 108.7 no
O12 . C120 H1201 . 108.7 no
C121 . C120 H1202 . 108.7 no
O12 . C120 H1202 . 108.7 no
H1201 . C120 H1202 . 109.5 no
C120 . C121 H1211 . 109.5 no
C120 . C121 H1212 . 109.5 no
H1211 . C121 H1212 . 109.5 no
C120 . C121 H1213 . 109.5 no
H1211 . C121 H1213 . 109.5 no
H1212 . C121 H1213 . 109.5 no
C211 . C210 O20 . 117.9(3) yes
C211 . C210 O21 . 114.8(3) yes
O20 . C210 O21 . 127.3(3) yes
C210 . C211 C212 . 121.0(3) yes
C210 . C211 C216 . 118.3(3) yes
C212 . C211 C216 . 120.7(3) yes
C211 . C212 C213 . 121.8(3) yes
C211 . C212 H2121 . 119.1 no
C213 . C212 H2121 . 119.1 no
C212 . C213 C214 . 116.9(3) yes
C212 . C213 H2131 . 121.6 no
C214 . C213 H2131 . 121.6 no
C213 . C214 C215 . 122.5(3) yes
C213 . C214 Br1 . 116.9(3) yes
C215 . C214 Br1 . 120.6(3) yes
C214 . C215 C216 . 119.9(3) yes
C214 . C215 H2151 . 120.1 no
C216 . C215 H2151 . 120.1 no
C215 . C216 C211 . 118.3(3) yes
C215 . C216 H2161 . 120.9 no
C211 . C216 H2161 . 120.9 no
C311 . C310 O31 . 117.8(3) yes
C311 . C310 H3101 . 107.4 no
O31 . C310 H3101 . 107.4 no
C311 . C310 H3102 . 107.4 no
O31 . C310 H3102 . 107.4 no
H3101 . C310 H3102 . 109.5 no
C310 . C311 H3111 . 109.5 no
C310 . C311 H3112 . 109.5 no
H3111 . C311 H3112 . 109.5 no
C310 . C311 H3113 . 109.5 no
H3111 . C311 H3113 . 109.5 no
H3112 . C311 H3113 . 109.5 no
C1110 . C1100 O11 . 140.4(9) yes
C1110 . C1100 H1103 . 101.3 no
O11 . C1100 H1103 . 101.3 no
C1110 . C1100 H1104 . 101.3 no
O11 . C1100 H1104 . 101.2 no
H1103 . C1100 H1104 . 109.5 no
C1111 . C1101 O11 . 117.1(7) yes
C1111 . C1101 H1102 . 107.6 no
O11 . C1101 H1102 . 107.5 no
C1111 . C1101 H1101 . 107.5 no
O11 . C1101 H1101 . 107.5 no
H1102 . C1101 H1101 . 109.5 no
C1100 . C1110 H1111 . 109.4 no
C1100 . C1110 H1112 . 109.5 no
H1111 . C1110 H1112 . 109.5 no
C1100 . C1110 H1113 . 109.5 no
H1111 . C1110 H1113 . 109.5 no
H1112 . C1110 H1113 . 109.5 no
C1101 . C1111 H1115 . 109.4 no
C1101 . C1111 H1116 . 109.4 no
H1115 . C1111 H1116 . 109.4 no
C1101 . C1111 H1114 . 109.5 no
H1115 . C1111 H1114 . 109.5 no
H1116 . C1111 H1114 . 109.5 no
C16 . N16 Mn1 . 127.0(2) yes
C16 . N16 O163 . 121.2(3) yes
Mn1 . N16 O163 . 111.44(19) yes
Mn2 . N26 C26 . 123.8(2) yes
Mn2 . N26 O261 . 119.0(2) yes
C26 . N26 O261 . 116.8(3) yes
Mn3 . N36 C36 . 129.3(2) yes
Mn3 . N36 O362 . 119.08(19) yes
C36 . N36 O362 . 111.6(3) yes
C10 . O1 Mn1 . 133.54(18) yes
C20 . O2 Mn2 . 112.69(18) yes
C20 . O2 Mn3 2_666 118.71(17) yes
Mn2 . O2 Mn3 2_666 121.64(10) yes
C30 . O3 Mn3 . 114.7(2) yes
Mn1 . O11 C1100 . 128.5(5) yes
Mn1 . O11 H11 . 123(4) no
C1100 . O11 H11 . 107(4) no
C120 . O12 Mn1 . 137.0(2) yes
C120 . O12 H12 . 100(4) no
Mn1 . O12 H12 . 118(4) no
Mn2 . O20 C210 . 138.0(2) yes
Mn3 . O31 C310 . 128.7(2) yes
Mn3 . O31 H31 . 124(4) no
C310 . O31 H31 . 107(4) no
Mn1 . O123 Mn2 . 125.47(12) yes
Mn1 . O123 Mn3 . 117.63(12) yes
Mn2 . O123 Mn3 . 116.36(12) yes
N16 . O163 Mn3 . 118.43(18) yes
N26 . O261 Mn1 . 119.61(18) yes
Mn2 . O362 N36 . 105.25(18) yes
Mn2 . O362 Mn2 2_666 102.42(9) yes
N36 . O362 Mn2 2_666 109.38(17) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N16 . 1.957(3) yes
Mn1 O1 . 1.928(2) yes
Mn1 O11 . 2.321(3) yes
Mn1 O12 . 2.266(3) yes
Mn1 O123 . 1.941(2) yes
Mn1 O261 . 1.871(2) yes
Mn2 O362 2_666 2.415(2) yes
Mn2 Mn2 2_666 3.4612(10) yes
Mn2 N26 . 2.022(3) yes
Mn2 O2 . 1.930(2) yes
Mn2 O20 . 2.086(2) yes
Mn2 O123 . 1.900(2) yes
Mn2 O362 . 2.014(2) yes
Mn3 O2 2_666 2.491(2) yes
Mn3 N36 . 2.049(3) yes
Mn3 O3 . 1.823(2) yes
Mn3 O31 . 2.224(3) yes
Mn3 O123 . 1.837(2) yes
Mn3 O163 . 1.954(2) yes
C10 C11 . 1.3929(10) yes
C10 C15 . 1.3898(10) yes
C10 O1 . 1.422(4) yes
C11 C12 . 1.3920(10) yes
C11 H111 . 0.950 no
C12 C13 . 1.3895(10) yes
C12 H121 . 0.950 no
C13 C14 . 1.3920(10) yes
C13 H131 . 0.950 no
C14 C15 . 1.3935(10) yes
C14 H141 . 0.950 no
C15 C16 . 1.567(5) yes
C16 C17 . 1.457(6) yes
C16 N16 . 1.360(5) yes
C17 H171 . 0.980 no
C17 H172 . 0.980 no
C17 H173 . 0.980 no
C20 C21 . 1.3930(10) yes
C20 C25 . 1.3946(10) yes
C20 O2 . 1.429(4) yes
C21 C22 . 1.3924(10) yes
C21 H211 . 0.950 no
C22 C23 . 1.3928(10) yes
C22 H221 . 0.950 no
C23 C24 . 1.3921(10) yes
C23 H231 . 0.950 no
C24 C25 . 1.3930(10) yes
C24 H241 . 0.950 no
C25 C26 . 1.553(4) yes
C26 C27 . 1.494(5) yes
C26 N26 . 1.285(4) yes
C27 H271 . 0.980 no
C27 H272 . 0.980 no
C27 H273 . 0.980 no
C30 C31 . 1.3875(10) yes
C30 C35 . 1.3897(10) yes
C30 O3 . 1.251(4) yes
C31 C32 . 1.3870(10) yes
C31 H311 . 0.950 no
C32 C33 . 1.3883(10) yes
C32 H321 . 0.950 no
C33 C34 . 1.3873(10) yes
C33 H331 . 0.950 no
C34 C35 . 1.3869(10) yes
C34 H341 . 0.950 no
C35 C36 . 1.388(4) yes
C36 C37 . 1.549(5) yes
C36 N36 . 1.231(4) yes
C37 H371 . 0.980 no
C37 H372 . 0.980 no
C37 H373 . 0.980 no
C120 C121 . 1.472(7) yes
C120 O12 . 1.536(5) yes
C120 H1201 . 0.990 no
C120 H1202 . 0.990 no
C121 H1211 . 0.980 no
C121 H1212 . 0.980 no
C121 H1213 . 0.980 no
C210 C211 . 1.528(5) yes
C210 O20 . 1.315(5) yes
C210 O21 . 1.271(4) yes
C211 C212 . 1.451(5) yes
C211 C216 . 1.398(5) yes
C212 C213 . 1.400(5) yes
C212 H2121 . 0.950 no
C213 C214 . 1.391(5) yes
C213 H2131 . 0.950 no
C214 C215 . 1.454(6) yes
C214 Br1 . 1.921(3) yes
C215 C216 . 1.407(5) yes
C215 H2151 . 0.950 no
C216 H2161 . 0.950 no
C310 C311 . 1.633(6) yes
C310 O31 . 1.423(4) yes
C310 H3101 . 0.990 no
C310 H3102 . 0.990 no
C311 H3111 . 0.980 no
C311 H3112 . 0.980 no
C311 H3113 . 0.980 no
C1100 C1110 . 1.433(8) yes
C1100 O11 . 1.369(7) yes
C1100 H1103 . 0.989 no
C1100 H1104 . 0.990 no
C1101 C1111 . 1.465(8) yes
C1101 O11 . 1.397(7) yes
C1101 H1102 . 0.990 no
C1101 H1101 . 0.990 no
C1110 H1111 . 0.980 no
C1110 H1112 . 0.980 no
C1110 H1113 . 0.980 no
C1111 H1115 . 1.000 no
C1111 H1116 . 1.000 no
C1111 H1114 . 0.999 no
N16 O163 . 1.435(4) yes
N26 O261 . 1.387(4) yes
N36 O362 . 1.338(3) yes
O11 H11 . 0.819(10) no
O12 H12 . 0.816(10) no
O31 H31 . 0.821(10) no
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
1 -0.032 0.125 0.703 68.4 17.9
2 0.032 0.875 0.297 68.3 16.9
