#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110015.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_4110015
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_address
; 
 School of Chemistry, 
 University of Edinburgh, 
     Joseph Black Building, 
 King's Buildings, 
 West Mains Road, 
 Edinburgh, 
 EH9 3JJ , UK. 
;
_publ_contact_author_email       anna.collins@ed.ac.uk
_publ_contact_author_fax         '+44 131 000000'
_publ_contact_author_name        'Anna Collins'
_publ_contact_author_phone       '+44 131 650 4806'
_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         "'C82 H108 Mn6 N6 O26"
_chemical_formula_sum            'C82 H108 Mn6 N6 O26'
_chemical_formula_weight         1923.35
_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             07-01-04
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                105.6790(10)
_cell_angle_beta                 92.6250(10)
_cell_angle_gamma                105.1690(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6159(3)
_cell_length_b                   13.0159(2)
_cell_length_c                   14.5850(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     2207.95(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 0.995
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26717
_diffrn_reflns_theta_full        25.245
_diffrn_reflns_theta_max         29.017
_diffrn_reflns_theta_min         1.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0892
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7652
_reflns_number_total             10575
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.14
_oxford_diffrn_Wilson_scale      6.02
_oxford_refine_ls_scale          0.4171(3)
_oxford_structure_analysis_title 'eb6166 in P-1'
_cod_data_source_file            ja0736616si20070712_055335_11.cif
_cod_data_source_block           eb6166
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4110015
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_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.05036(2) 0.60763(2) 1.09418(2) 0.0138 1.0000 Uani . . .
Mn2 Mn 1.03900(2) 0.37577(3) 1.14599(2) 0.0147 1.0000 Uani . . .
Mn3 Mn 1.27711(2) 0.55321(3) 1.15385(2) 0.0149 1.0000 Uani . . .
O4 O 1.12169(11) 0.51595(11) 1.13672(10) 0.0149 1.0000 Uani . . .
O5 O 0.98839(11) 0.68786(11) 1.02436(10) 0.0158 1.0000 Uani . . .
C6 C 1.01024(17) 0.79950(17) 1.06368(15) 0.0170 1.0000 Uani . . .
C7 C 0.92545(18) 0.84817(18) 1.05602(16) 0.0201 1.0000 Uani . . .
C8 C 0.94293(19) 0.96124(18) 1.09383(17) 0.0233 1.0000 Uani . . .
C9 C 1.04581(19) 1.02864(18) 1.14102(17) 0.0246 1.0000 Uani . . .
C10 C 1.13091(19) 0.98168(18) 1.14720(17) 0.0232 1.0000 Uani . . .
C11 C 1.11681(17) 0.86702(17) 1.10878(15) 0.0175 1.0000 Uani . . .
C12 C 1.21248(17) 0.82260(17) 1.11257(15) 0.0180 1.0000 Uani . . .
N13 N 1.19775(14) 0.71930(14) 1.10840(12) 0.0159 1.0000 Uani . . .
O14 O 1.28875(11) 0.67994(12) 1.10607(11) 0.0181 1.0000 Uani . . .
C15 C 1.32703(19) 0.89751(19) 1.1158(2) 0.0302 1.0000 Uani . . .
C16 C 1.3431(3) 0.9252(3) 1.0221(3) 0.0623 1.0000 Uani . . .
O17 O 0.94518(12) 0.24490(12) 1.16031(11) 0.0190 1.0000 Uani . . .
C18 C 0.86432(17) 0.24773(17) 1.21615(15) 0.0182 1.0000 Uani . . .
C19 C 0.83826(19) 0.16735(19) 1.26529(17) 0.0247 1.0000 Uani . . .
C20 C 0.7568(2) 0.1655(2) 1.32511(19) 0.0323 1.0000 Uani . . .
C21 C 0.6984(2) 0.2436(2) 1.33758(19) 0.0329 1.0000 Uani . . .
C22 C 0.72154(19) 0.3226(2) 1.28951(17) 0.0257 1.0000 Uani . . .
C23 C 0.80400(17) 0.32773(17) 1.22776(15) 0.0185 1.0000 Uani . . .
C24 C 0.81946(17) 0.40962(17) 1.17381(15) 0.0173 1.0000 Uani . . .
N25 N 0.90465(13) 0.42367(14) 1.12749(12) 0.0150 1.0000 Uani . . .
O26 O 0.91192(11) 0.48943(11) 1.06543(10) 0.0157 1.0000 Uani . . .
C27 C 0.73623(17) 0.47390(19) 1.17205(16) 0.0217 1.0000 Uani . . .
C28 C 0.62698(19) 0.4026(2) 1.11058(17) 0.0296 1.0000 Uani . . .
O29 O 1.43251(11) 0.58654(12) 1.17632(11) 0.0191 1.0000 Uani . . .
C30 C 1.48387(17) 0.57760(17) 1.25501(15) 0.0180 1.0000 Uani . . .
C31 C 1.58490(18) 0.65599(18) 1.29672(17) 0.0228 1.0000 Uani . . .
C32 C 1.64517(19) 0.6501(2) 1.37569(17) 0.0272 1.0000 Uani . . .
C33 C 1.60517(19) 0.5641(2) 1.41520(17) 0.0267 1.0000 Uani . . .
C34 C 1.50558(18) 0.4854(2) 1.37524(17) 0.0256 1.0000 Uani . . .
C35 C 1.44209(17) 0.48980(18) 1.29546(16) 0.0200 1.0000 Uani . . .
C36 C 1.33744(18) 0.40227(18) 1.25681(16) 0.0220 1.0000 Uani . . .
N37 N 1.26372(14) 0.41896(14) 1.20235(13) 0.0168 1.0000 Uani . . .
O38 O 1.17022(11) 0.33212(12) 1.16459(11) 0.0192 1.0000 Uani . . .
C39 C 1.3138(2) 0.2944(2) 1.2836(2) 0.0374 1.0000 Uani . 1 1
C40 C 1.3885(2) 0.2266(2) 1.2424(2) 0.0486 1.0000 Uani . 1 1
O41 O 1.00091(12) 0.69368(12) 1.22322(11) 0.0223 1.0000 Uani . . .
C42 C 1.01989(17) 0.71345(17) 1.31289(16) 0.0189 1.0000 Uani . . .
O43 O 1.08462(13) 0.67685(13) 1.35511(11) 0.0250 1.0000 Uani . . .
C44 C 0.95935(17) 0.78620(17) 1.37446(16) 0.0192 1.0000 Uani . . .
C45 C 0.89904(19) 0.84238(19) 1.33529(17) 0.0255 1.0000 Uani . . .
C46 C 0.8438(2) 0.9091(2) 1.39346(19) 0.0310 1.0000 Uani . . .
C47 C 0.8476(2) 0.9209(2) 1.49073(19) 0.0295 1.0000 Uani . . .
C48 C 0.9083(2) 0.8652(2) 1.52921(18) 0.0300 1.0000 Uani . . .
C49 C 0.96477(19) 0.79857(19) 1.47224(16) 0.0258 1.0000 Uani . . .
C50 C 0.7850(2) 0.9919(2) 1.5534(2) 0.0465 1.0000 Uani . . .
O51 O 1.28267(12) 0.66612(12) 1.30194(11) 0.0226 1.0000 Uani . . .
C52 C 1.3541(2) 0.7783(2) 1.33165(18) 0.0303 1.0000 Uani . . .
C53 C 1.4000(3) 0.8128(3) 1.4352(2) 0.0477 1.0000 Uani . . .
O54 O 1.05425(13) 0.45635(12) 1.30348(11) 0.0232 1.0000 Uani . . .
C55 C 1.0640(2) 0.4146(2) 1.38355(17) 0.0294 1.0000 Uani . . .
C56 C 1.1576(2) 0.4905(2) 1.45777(19) 0.0404 1.0000 Uani . . .
O57 O 0.40756(14) 0.32012(14) 0.93100(13) 0.0348 1.0000 Uani . . .
C58 C 0.4062(2) 0.2138(2) 0.9404(2) 0.0366 1.0000 Uani . . .
C59 C 0.3665(2) 0.1224(2) 0.8481(2) 0.0425 1.0000 Uani . . .
O60 O 1.26950(12) 0.43408(13) 1.01280(11) 0.0234 1.0000 Uani . . .
H71 H 0.8596 0.8053 1.0236 0.0236 1.0000 Uiso R . .
H81 H 0.8853 0.9921 1.0871 0.0289 1.0000 Uiso R . .
H91 H 1.0602 1.1067 1.1675 0.0292 1.0000 Uiso R . .
H101 H 1.1975 1.0274 1.1786 0.0258 1.0000 Uiso R . .
H151 H 1.3400 0.9635 1.1700 0.0372 1.0000 Uiso R . .
H152 H 1.3824 0.8615 1.1298 0.0365 1.0000 Uiso R . .
H161 H 1.4171 0.9750 1.0266 0.1039 1.0000 Uiso R . .
H162 H 1.2894 0.9581 1.0061 0.1048 1.0000 Uiso R . .
H163 H 1.3379 0.8579 0.9708 0.1041 1.0000 Uiso R . .
H191 H 0.8766 0.1169 1.2565 0.0312 1.0000 Uiso R . .
H201 H 0.7391 0.1118 1.3580 0.0424 1.0000 Uiso R . .
H211 H 0.6431 0.2428 1.3780 0.0441 1.0000 Uiso R . .
H221 H 0.6810 0.3746 1.2974 0.0325 1.0000 Uiso R . .
H271 H 0.7248 0.5043 1.2381 0.0274 1.0000 Uiso R . .
H272 H 0.7675 0.5360 1.1485 0.0274 1.0000 Uiso R . .
H281 H 0.5793 0.4487 1.1096 0.0468 1.0000 Uiso R . .
H282 H 0.5905 0.3427 1.1364 0.0454 1.0000 Uiso R . .
H283 H 0.6376 0.3694 1.0442 0.0453 1.0000 Uiso R . .
H311 H 1.6106 0.7123 1.2702 0.0271 1.0000 Uiso R . .
H321 H 1.7107 0.7038 1.4018 0.0304 1.0000 Uiso R . .
H331 H 1.6420 0.5603 1.4677 0.0319 1.0000 Uiso R . .
H341 H 1.4774 0.4288 1.4038 0.0319 1.0000 Uiso R . .
H391 H 1.3185 0.3012 1.3537 0.0465 1.0000 Uiso R 1 1
H392 H 1.2384 0.2499 1.2706 0.0439 1.0000 Uiso R 1 1
H401 H 1.3728 0.1589 1.2678 0.0714 1.0000 Uiso R 1 1
H402 H 1.4673 0.2739 1.2636 0.0720 1.0000 Uiso R 1 1
H403 H 1.3687 0.2042 1.1695 0.0717 1.0000 Uiso R 1 1
H451 H 0.8971 0.8346 1.2710 0.0309 1.0000 Uiso R . .
H461 H 0.8017 0.9453 1.3668 0.0383 1.0000 Uiso R . .
H481 H 0.9101 0.8718 1.5931 0.0331 1.0000 Uiso R . .
H491 H 1.0058 0.7607 1.4997 0.0318 1.0000 Uiso R . .
H501 H 0.8091 1.0086 1.6202 0.0672 1.0000 Uiso R . .
H502 H 0.7952 1.0600 1.5394 0.0669 1.0000 Uiso R . .
H503 H 0.7090 0.9534 1.5408 0.0667 1.0000 Uiso R . .
H521 H 1.4157 0.7815 1.2910 0.0340 1.0000 Uiso R . .
H522 H 1.3130 0.8289 1.3199 0.0332 1.0000 Uiso R . .
H531 H 1.4488 0.8886 1.4524 0.0671 1.0000 Uiso R . .
H532 H 1.4413 0.7619 1.4434 0.0658 1.0000 Uiso R . .
H533 H 1.3398 0.8093 1.4745 0.0658 1.0000 Uiso R . .
H551 H 1.0777 0.3419 1.3581 0.0361 1.0000 Uiso R . .
H552 H 0.9957 0.4035 1.4117 0.0370 1.0000 Uiso R . .
H561 H 1.1610 0.4589 1.5109 0.0616 1.0000 Uiso R . .
H562 H 1.2287 0.5005 1.4326 0.0612 1.0000 Uiso R . .
H563 H 1.1432 0.5651 1.4824 0.0601 1.0000 Uiso R . .
H581 H 0.4802 0.2169 0.9653 0.0454 1.0000 Uiso R . .
H582 H 0.3591 0.1991 0.9876 0.0459 1.0000 Uiso R . .
H591 H 0.3578 0.0513 0.8604 0.0628 1.0000 Uiso R . .
H592 H 0.4203 0.1322 0.8010 0.0615 1.0000 Uiso R . .
H593 H 0.2966 0.1257 0.8232 0.0618 1.0000 Uiso R . .
H9 H 1.0582 0.5217 1.3239 0.0331 1.0000 Uiso R . .
H19 H 0.4601 0.3463 0.9052 0.0538 1.0000 Uiso R . .
H28 H 1.2237 0.6686 1.3139 0.0324 1.0000 Uiso R . .
H40 H 1.3093 0.4000 0.9892 0.0349 1.0000 Uiso R . .
H58 H 1.2054 0.4041 0.9887 0.0348 1.0000 Uiso R . .
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'
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
O26 2_767 Mn1 Mn1 2_767 36.32(3) yes
O26 2_767 Mn1 Mn2 . 85.44(3) yes
Mn1 2_767 Mn1 Mn2 . 69.117(11) yes
O26 2_767 Mn1 Mn3 . 79.94(3) yes
Mn1 2_767 Mn1 Mn3 . 98.842(13) yes
Mn2 . Mn1 Mn3 . 59.699(9) yes
O26 2_767 Mn1 O4 . 84.03(5) yes
Mn1 2_767 Mn1 O4 . 85.40(4) yes
Mn2 . Mn1 O4 . 29.93(4) yes
Mn3 . Mn1 O4 . 29.95(4) yes
O26 2_767 Mn1 O5 . 83.44(5) yes
Mn1 2_767 Mn1 O5 . 85.55(4) yes
Mn2 . Mn1 O5 . 149.66(4) yes
Mn3 . Mn1 O5 . 144.30(4) yes
O4 . Mn1 O5 . 167.36(6) yes
O26 2_767 Mn1 N13 . 87.92(6) yes
Mn1 2_767 Mn1 N13 . 124.24(5) yes
Mn2 . Mn1 N13 . 118.90(5) yes
Mn3 . Mn1 N13 . 59.32(5) yes
O4 . Mn1 N13 . 88.96(6) yes
O26 2_767 Mn1 O26 . 85.03(5) yes
Mn1 2_767 Mn1 O26 . 48.71(4) yes
Mn2 . Mn1 O26 . 60.09(4) yes
Mn3 . Mn1 O26 . 118.70(4) yes
O4 . Mn1 O26 . 89.83(6) yes
O26 2_767 Mn1 O41 . 173.11(5) yes
Mn1 2_767 Mn1 O41 . 139.92(4) yes
Mn2 . Mn1 O41 . 98.09(4) yes
Mn3 . Mn1 O41 . 106.95(4) yes
O4 . Mn1 O41 . 101.98(6) yes
O5 . Mn1 N13 . 88.84(6) yes
O5 . Mn1 O26 . 90.82(6) yes
N13 . Mn1 O26 . 172.94(7) yes
O5 . Mn1 O41 . 90.62(6) yes
N13 . Mn1 O41 . 95.48(6) yes
O26 . Mn1 O41 . 91.58(6) yes
O5 2_767 Mn2 Mn1 . 78.92(3) yes
O5 2_767 Mn2 Mn3 . 93.39(3) yes
Mn1 . Mn2 Mn3 . 59.900(9) yes
O5 2_767 Mn2 O4 . 87.87(5) yes
Mn1 . Mn2 O4 . 29.68(4) yes
Mn3 . Mn2 O4 . 30.41(4) yes
O5 2_767 Mn2 O17 . 94.36(6) yes
Mn1 . Mn2 O17 . 145.15(5) yes
Mn3 . Mn2 O17 . 154.90(5) yes
O4 . Mn2 O17 . 173.59(6) yes
O5 2_767 Mn2 N25 . 82.81(6) yes
Mn1 . Mn2 N25 . 57.93(5) yes
Mn3 . Mn2 N25 . 117.26(5) yes
O4 . Mn2 N25 . 86.90(6) yes
O17 . Mn2 N25 . 87.41(7) yes
O5 2_767 Mn2 O38 . 97.53(6) yes
Mn1 . Mn2 O38 . 121.21(4) yes
Mn3 . Mn2 O38 . 61.83(4) yes
O4 . Mn2 O38 . 92.19(6) yes
O17 . Mn2 O38 . 93.47(6) yes
O5 2_767 Mn2 O54 . 171.24(5) yes
Mn1 . Mn2 O54 . 93.16(4) yes
Mn3 . Mn2 O54 . 85.72(4) yes
O4 . Mn2 O54 . 86.97(6) yes
O17 . Mn2 O54 . 90.04(6) yes
N25 . Mn2 O38 . 179.02(7) yes
N25 . Mn2 O54 . 89.85(6) yes
O38 . Mn2 O54 . 89.74(6) yes
Mn2 . Mn3 Mn1 . 60.401(9) yes
Mn2 . Mn3 O4 . 30.65(4) yes
Mn1 . Mn3 O4 . 29.93(4) yes
Mn2 . Mn3 O14 . 121.32(4) yes
Mn1 . Mn3 O14 . 61.54(4) yes
O4 . Mn3 O14 . 91.41(6) yes
Mn2 . Mn3 O29 . 146.78(5) yes
Mn1 . Mn3 O29 . 152.80(5) yes
O4 . Mn3 O29 . 176.84(6) yes
O14 . Mn3 O29 . 91.44(6) yes
Mn2 . Mn3 N37 . 58.21(5) yes
Mn1 . Mn3 N37 . 118.09(5) yes
O4 . Mn3 N37 . 88.20(6) yes
O14 . Mn3 N37 . 179.26(7) yes
O29 . Mn3 N37 . 88.96(6) yes
Mn2 . Mn3 O51 . 97.59(4) yes
Mn1 . Mn3 O51 . 87.92(4) yes
O4 . Mn3 O51 . 90.68(6) yes
O14 . Mn3 O51 . 88.09(6) yes
O29 . Mn3 O51 . 88.07(6) yes
Mn2 . Mn3 O60 . 80.22(4) yes
Mn1 . Mn3 O60 . 93.37(4) yes
O4 . Mn3 O60 . 88.80(6) yes
O14 . Mn3 O60 . 95.42(6) yes
O29 . Mn3 O60 . 92.27(6) yes
N37 . Mn3 O51 . 92.54(6) yes
N37 . Mn3 O60 . 83.94(6) yes
O51 . Mn3 O60 . 176.46(6) yes
Mn2 . O4 Mn3 . 118.94(7) yes
Mn2 . O4 Mn1 . 120.39(7) yes
Mn3 . O4 Mn1 . 120.12(7) yes
Mn2 2_767 O5 Mn1 . 119.34(6) yes
Mn2 2_767 O5 C6 . 115.51(12) yes
Mn1 . O5 C6 . 117.78(12) yes
O5 . C6 C7 . 118.36(19) yes
O5 . C6 C11 . 121.82(18) yes
C7 . C6 C11 . 119.79(19) yes
C6 . C7 C8 . 121.0(2) yes
C6 . C7 H71 . 119.0 no
C8 . C7 H71 . 119.9 no
C7 . C8 C9 . 120.2(2) yes
C7 . C8 H81 . 119.5 no
C9 . C8 H81 . 120.3 no
C8 . C9 C10 . 119.2(2) yes
C8 . C9 H91 . 122.0 no
C10 . C9 H91 . 118.8 no
C9 . C10 C11 . 122.3(2) yes
C9 . C10 H101 . 117.7 no
C11 . C10 H101 . 120.0 no
C6 . C11 C10 . 117.43(19) yes
C6 . C11 C12 . 122.73(18) yes
C10 . C11 C12 . 119.78(19) yes
C11 . C12 N13 . 120.30(19) yes
C11 . C12 C15 . 119.11(18) yes
N13 . C12 C15 . 120.50(19) yes
Mn1 . N13 C12 . 124.96(14) yes
Mn1 . N13 O14 . 116.61(12) yes
C12 . N13 O14 . 118.22(17) yes
N13 . O14 Mn3 . 116.26(11) yes
C12 . C15 C16 . 111.5(2) yes
C12 . C15 H151 . 108.9 no
C16 . C15 H151 . 112.3 no
C12 . C15 H152 . 109.7 no
C16 . C15 H152 . 109.6 no
H151 . C15 H152 . 104.5 no
C15 . C16 H161 . 109.9 no
C15 . C16 H162 . 111.2 no
H161 . C16 H162 . 109.9 no
C15 . C16 H163 . 109.8 no
H161 . C16 H163 . 106.9 no
H162 . C16 H163 . 108.9 no
Mn2 . O17 C18 . 121.26(13) yes
O17 . C18 C19 . 117.80(19) yes
O17 . C18 C23 . 123.30(19) yes
C19 . C18 C23 . 118.9(2) yes
C18 . C19 C20 . 121.3(2) yes
C18 . C19 H191 . 117.6 no
C20 . C19 H191 . 121.1 no
C19 . C20 C21 . 120.2(2) yes
C19 . C20 H201 . 121.5 no
C21 . C20 H201 . 118.3 no
C20 . C21 C22 . 119.7(2) yes
C20 . C21 H211 . 120.7 no
C22 . C21 H211 . 119.7 no
C21 . C22 C23 . 122.1(2) yes
C21 . C22 H221 . 119.4 no
C23 . C22 H221 . 118.5 no
C18 . C23 C22 . 117.8(2) yes
C18 . C23 C24 . 122.82(19) yes
C22 . C23 C24 . 119.24(19) yes
C23 . C24 N25 . 118.48(18) yes
C23 . C24 C27 . 119.98(18) yes
N25 . C24 C27 . 121.53(19) yes
Mn2 . N25 C24 . 126.61(14) yes
Mn2 . N25 O26 . 114.17(11) yes
C24 . N25 O26 . 118.80(16) yes
N25 . O26 Mn1 2_767 111.37(10) yes
N25 . O26 Mn1 . 112.11(10) yes
Mn1 2_767 O26 Mn1 . 94.97(5) yes
C24 . C27 C28 . 112.78(19) yes
C24 . C27 H271 . 107.0 no
C28 . C27 H271 . 111.0 no
C24 . C27 H272 . 109.1 no
C28 . C27 H272 . 109.7 no
H271 . C27 H272 . 107.0 no
C27 . C28 H281 . 108.8 no
C27 . C28 H282 . 111.2 no
H281 . C28 H282 . 108.9 no
C27 . C28 H283 . 111.9 no
H281 . C28 H283 . 107.7 no
H282 . C28 H283 . 108.2 no
Mn3 . O29 C30 . 122.16(13) yes
O29 . C30 C31 . 118.38(19) yes
O29 . C30 C35 . 122.83(19) yes
C31 . C30 C35 . 118.74(19) yes
C30 . C31 C32 . 122.0(2) yes
C30 . C31 H311 . 117.8 no
C32 . C31 H311 . 120.2 no
C31 . C32 C33 . 119.6(2) yes
C31 . C32 H321 . 119.6 no
C33 . C32 H321 . 120.8 no
C32 . C33 C34 . 119.6(2) yes
C32 . C33 H331 . 120.8 no
C34 . C33 H331 . 119.6 no
C33 . C34 C35 . 122.1(2) yes
C33 . C34 H341 . 119.2 no
C35 . C34 H341 . 118.6 no
C30 . C35 C34 . 118.0(2) yes
C30 . C35 C36 . 123.30(19) yes
C34 . C35 C36 . 118.7(2) yes
C35 . C36 N37 . 119.74(19) yes
C35 . C36 C39 . 120.24(19) yes
N37 . C36 C39 . 120.0(2) yes
Mn3 . N37 C36 . 127.40(15) yes
Mn3 . N37 O38 . 115.26(12) yes
C36 . N37 O38 . 116.97(17) yes
N37 . O38 Mn2 . 114.55(11) yes
C36 . C39 C40 . 111.8(2) yes
C36 . C39 H391 . 116.5 no
C40 . C39 H391 . 106.7 no
C36 . C39 H392 . 115.9 no
C40 . C39 H392 . 110.8 no
H391 . C39 H392 . 93.6 no
C39 . C40 H401 . 107.7 no
C39 . C40 H402 . 108.4 no
H401 . C40 H402 . 110.8 no
C39 . C40 H403 . 105.7 no
H401 . C40 H403 . 111.9 no
H402 . C40 H403 . 112.1 no
Mn1 . O41 C42 . 140.26(14) yes
O41 . C42 O43 . 125.5(2) yes
O41 . C42 C44 . 117.13(19) yes
O43 . C42 C44 . 117.4(2) yes
C42 . C44 C45 . 121.0(2) yes
C42 . C44 C49 . 119.8(2) yes
C45 . C44 C49 . 119.1(2) yes
C44 . C45 C46 . 120.1(2) yes
C44 . C45 H451 . 118.3 no
C46 . C45 H451 . 121.6 no
C45 . C46 C47 . 121.2(2) yes
C45 . C46 H461 . 120.1 no
C47 . C46 H461 . 118.7 no
C46 . C47 C48 . 118.3(2) yes
C46 . C47 C50 . 120.9(2) yes
C48 . C47 C50 . 120.7(2) yes
C47 . C48 C49 . 121.3(2) yes
C47 . C48 H481 . 118.6 no
C49 . C48 H481 . 120.0 no
C48 . C49 C44 . 119.9(2) yes
C48 . C49 H491 . 120.2 no
C44 . C49 H491 . 119.8 no
C47 . C50 H501 . 112.3 no
C47 . C50 H502 . 110.6 no
H501 . C50 H502 . 107.4 no
C47 . C50 H503 . 108.7 no
H501 . C50 H503 . 109.2 no
H502 . C50 H503 . 108.6 no
Mn3 . O51 C52 . 120.87(13) yes
Mn3 . O51 H28 . 111.6 no
C52 . O51 H28 . 107.5 no
O51 . C52 C53 . 111.4(2) yes
O51 . C52 H521 . 107.7 no
C53 . C52 H521 . 109.9 no
O51 . C52 H522 . 109.5 no
C53 . C52 H522 . 110.3 no
H521 . C52 H522 . 108.1 no
C52 . C53 H531 . 109.0 no
C52 . C53 H532 . 107.7 no
H531 . C53 H532 . 110.2 no
C52 . C53 H533 . 109.7 no
H531 . C53 H533 . 109.9 no
H532 . C53 H533 . 110.3 no
Mn2 . O54 C55 . 131.62(14) yes
Mn2 . O54 H9 . 120.3 no
C55 . O54 H9 . 108.0 no
O54 . C55 C56 . 111.6(2) yes
O54 . C55 H551 . 106.3 no
C56 . C55 H551 . 109.8 no
O54 . C55 H552 . 110.6 no
C56 . C55 H552 . 110.0 no
H551 . C55 H552 . 108.4 no
C55 . C56 H561 . 108.8 no
C55 . C56 H562 . 112.3 no
H561 . C56 H562 . 108.5 no
C55 . C56 H563 . 109.0 no
H561 . C56 H563 . 108.9 no
H562 . C56 H563 . 109.3 no
C58 . O57 H19 . 112.7 no
O57 . C58 C59 . 112.9(2) yes
O57 . C58 H581 . 108.8 no
C59 . C58 H581 . 110.6 no
O57 . C58 H582 . 108.0 no
C59 . C58 H582 . 109.7 no
H581 . C58 H582 . 106.7 no
C58 . C59 H591 . 109.3 no
C58 . C59 H592 . 110.1 no
H591 . C59 H592 . 110.3 no
C58 . C59 H593 . 108.2 no
H591 . C59 H593 . 109.5 no
H592 . C59 H593 . 109.4 no
Mn3 . O60 H40 . 133.8 no
Mn3 . O60 H58 . 110.4 no
H40 . O60 H58 . 111.8 no
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 O26 2_767 2.4634(14) yes
Mn1 Mn1 2_767 3.2663(6) yes
Mn1 Mn2 . 3.2735(4) yes
Mn1 Mn3 . 3.2571(4) yes
Mn1 O4 . 1.8788(13) yes
Mn1 O5 . 1.9150(14) yes
Mn1 N13 . 2.0002(17) yes
Mn1 O26 . 1.9420(14) yes
Mn1 O41 . 2.1259(15) yes
Mn2 O5 2_767 2.3744(14) yes
Mn2 Mn3 . 3.2504(4) yes
Mn2 O4 . 1.8936(14) yes
Mn2 O17 . 1.8724(14) yes
Mn2 N25 . 1.9840(16) yes
Mn2 O38 . 1.9160(14) yes
Mn2 O54 . 2.2283(15) yes
Mn3 O4 . 1.8799(13) yes
Mn3 O14 . 1.9318(14) yes
Mn3 O29 . 1.8864(14) yes
Mn3 N37 . 2.0265(17) yes
Mn3 O51 . 2.2464(15) yes
Mn3 O60 . 2.1967(15) yes
O5 C6 . 1.357(2) yes
C6 C7 . 1.393(3) yes
C6 C11 . 1.414(3) yes
C7 C8 . 1.378(3) yes
C7 H71 . 0.897 no
C8 C9 . 1.387(3) yes
C8 H81 . 0.931 no
C9 C10 . 1.378(3) yes
C9 H91 . 0.948 no
C10 C11 . 1.405(3) yes
C10 H101 . 0.908 no
C11 C12 . 1.473(3) yes
C12 N13 . 1.292(3) yes
C12 C15 . 1.508(3) yes
N13 O14 . 1.372(2) yes
C15 C16 . 1.513(4) yes
C15 H151 . 0.968 no
C15 H152 . 0.979 no
C16 H161 . 0.975 no
C16 H162 . 0.944 no
C16 H163 . 0.971 no
O17 C18 . 1.336(2) yes
C18 C19 . 1.401(3) yes
C18 C23 . 1.422(3) yes
C19 C20 . 1.378(3) yes
C19 H191 . 0.899 no
C20 C21 . 1.383(3) yes
C20 H201 . 0.936 no
C21 C22 . 1.374(3) yes
C21 H211 . 0.934 no
C22 C23 . 1.407(3) yes
C22 H221 . 0.937 no
C23 C24 . 1.467(3) yes
C24 N25 . 1.294(3) yes
C24 C27 . 1.507(3) yes
N25 O26 . 1.395(2) yes
C27 C28 . 1.527(3) yes
C27 H271 . 0.970 no
C27 H272 . 0.961 no
C28 H281 . 0.957 no
C28 H282 . 0.973 no
C28 H283 . 0.979 no
O29 C30 . 1.339(2) yes
C30 C31 . 1.396(3) yes
C30 C35 . 1.418(3) yes
C31 C32 . 1.381(3) yes
C31 H311 . 0.912 no
C32 C33 . 1.386(3) yes
C32 H321 . 0.917 no
C33 C34 . 1.380(3) yes
C33 H331 . 0.897 no
C34 C35 . 1.405(3) yes
C34 H341 . 0.941 no
C35 C36 . 1.468(3) yes
C36 N37 . 1.294(3) yes
C36 C39 . 1.516(3) yes
N37 O38 . 1.371(2) yes
C39 C40 . 1.493(4) yes
C39 H391 . 1.000 no
C39 H392 . 0.956 no
C40 H401 . 1.023 no
C40 H402 . 1.006 no
C40 H403 . 1.022 no
O41 C42 . 1.261(3) yes
C42 O43 . 1.261(3) yes
C42 C44 . 1.506(3) yes
C44 C45 . 1.385(3) yes
C44 C49 . 1.388(3) yes
C45 C46 . 1.390(3) yes
C45 H451 . 0.914 no
C46 C47 . 1.382(4) yes
C46 H461 . 0.930 no
C47 C48 . 1.378(4) yes
C47 C50 . 1.518(3) yes
C48 C49 . 1.392(3) yes
C48 H481 . 0.911 no
C49 H491 . 0.945 no
C50 H501 . 0.955 no
C50 H502 . 0.940 no
C50 H503 . 0.942 no
O51 C52 . 1.437(3) yes
O51 H28 . 0.778 no
C52 C53 . 1.494(4) yes
C52 H521 . 0.997 no
C52 H522 . 0.981 no
C53 H531 . 0.975 no
C53 H532 . 0.972 no
C53 H533 . 0.972 no
O54 C55 . 1.428(3) yes
O54 H9 . 0.809 no
C55 C56 . 1.496(3) yes
C55 H551 . 0.983 no
C55 H552 . 0.965 no
C56 H561 . 0.975 no
C56 H562 . 0.976 no
C56 H563 . 1.007 no
O57 C58 . 1.423(3) yes
O57 H19 . 0.818 no
C58 C59 . 1.496(4) yes
C58 H581 . 0.974 no
C58 H582 . 0.955 no
C59 H591 . 0.969 no
C59 H592 . 0.997 no
C59 H593 . 0.956 no
O60 H40 . 0.785 no
O60 H58 . 0.815 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O54 H9 O43 . 170 0.81 1.88 2.680(2) yes
O57 H19 O29 2_767 169 0.82 2.03 2.834(2) yes
O51 H28 O43 . 175 0.78 1.90 2.677(2) yes
O60 H40 O57 1_655 179 0.78 1.91 2.691(2) yes
