#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:27:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178871 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/00/4110008.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_4110008
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         'C88 H90 Mn6 N6 O24'
_chemical_formula_sum            'C88 H90 Mn6 N6 O24'
_chemical_formula_weight         1945.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-17
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 106.722(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.074(10)
_cell_length_b                   13.495(6)
_cell_length_c                   32.383(18)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     8820(8)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Unknown
_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  0.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6354
_diffrn_reflns_theta_full        22.898
_diffrn_reflns_theta_max         23.365
_diffrn_reflns_theta_min         1.313
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             4008
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0028
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000907
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0529
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0499
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3803
_reflns_number_total             6354
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3807(7)
_oxford_structure_analysis_title 'teb6165 in Ia'
_cod_data_source_file            ja0736616si20070712_055335_04.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        8820(7)
_cod_original_sg_symbol_H-M      'I 1 2/a 1 '
_cod_database_code               4110008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x+1/2,y,-z
x+1/2,-y,z
-x+1,y+1/2,-z+1/2
x+1,-y+1/2,z+1/2
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_adp
Mn1 Mn 0.69213(5) 0.41751(8) 0.68751(3) 0.0252 1.0000 Uani .
Mn2 Mn 0.71766(5) 0.18283(8) 0.70790(3) 0.0232 1.0000 Uani .
Mn3 Mn 0.77910(5) 0.28889(8) 0.63851(3) 0.0273 1.0000 Uani .
C10 C 0.5846(3) 0.5333(5) 0.6949(2) 0.0279 1.0000 Uani U
C11 C 0.5489(3) 0.6182(6) 0.6762(2) 0.0340 1.0000 Uani U
C12 C 0.4805(4) 0.6199(6) 0.6715(2) 0.0416 1.0000 Uani U
C13 C 0.4495(3) 0.5463(6) 0.6859(2) 0.0403 1.0000 Uani U
C14 C 0.4861(3) 0.4637(6) 0.7067(2) 0.0391 1.0000 Uani U
C15 C 0.5540(3) 0.4529(5) 0.70982(19) 0.0272 1.0000 Uani U
C16 C 0.5892(3) 0.3645(5) 0.7297(2) 0.0298 1.0000 Uani U
C17 C 0.5601(3) 0.2965(6) 0.7556(2) 0.0340 1.0000 Uani U
C18 C 0.5175(3) 0.2166(6) 0.7251(2) 0.0422 1.0000 Uani U
C20 C 0.7114(3) -0.0168(6) 0.7298(2) 0.0344 1.0000 Uani U
C21 C 0.6762(3) -0.0804(6) 0.7497(2) 0.0368 1.0000 Uani U
C22 C 0.6665(4) -0.1782(6) 0.7361(3) 0.0505 1.0000 Uani U
C23 C 0.6849(4) -0.2142(6) 0.7012(3) 0.0462 1.0000 Uani U
C24 C 0.7187(4) -0.1527(6) 0.6813(2) 0.0447 1.0000 Uani U
C25 C 0.7323(3) -0.0542(6) 0.6947(2) 0.0325 1.0000 Uani U
C26 C 0.7697(3) 0.0071(6) 0.6716(2) 0.0292 1.0000 Uani U
C27 C 0.8119(4) -0.0386(6) 0.6476(3) 0.0484 1.0000 Uani U
C28 C 0.8754(4) -0.0793(6) 0.6780(2) 0.0522 1.0000 Uani U
C30 C 0.8459(4) 0.3501(7) 0.5786(2) 0.0419 1.0000 Uani U
C31 C 0.8835(4) 0.3164(6) 0.5519(3) 0.0452 1.0000 Uani U
C32 C 0.8897(5) 0.3736(8) 0.5173(3) 0.0661 1.0000 Uani U
C33 C 0.8588(5) 0.4630(8) 0.5085(3) 0.0650 1.0000 Uani U
C34 C 0.8250(4) 0.4972(8) 0.5358(3) 0.0670 1.0000 Uani U
C35 C 0.8180(3) 0.4443(6) 0.5708(2) 0.0389 1.0000 Uani U
C36 C 0.7840(3) 0.4902(6) 0.6005(2) 0.0379 1.0000 Uani U
C37 C 0.7685(4) 0.5968(6) 0.5984(2) 0.0456 1.0000 Uani U
C38 C 0.8283(5) 0.6566(6) 0.6240(3) 0.0633 1.0000 Uani U
C110 C 0.5871(6) 0.4587(8) 0.5958(3) 0.0964 1.0000 Uani U
C111 C 0.5170(7) 0.4546(10) 0.5757(4) 0.1391 1.0000 Uani U
C210 C 0.5847(3) 0.1424(5) 0.6310(2) 0.0298 1.0000 Uani U
C211 C 0.5302(4) 0.0648(6) 0.6226(2) 0.0394 1.0000 Uani U
C212 C 0.5400(4) -0.0212(6) 0.6449(2) 0.0361 1.0000 Uani U
C213 C 0.4901(5) -0.0929(7) 0.6378(3) 0.0555 1.0000 Uani U
C214 C 0.4304(4) -0.0774(7) 0.6072(3) 0.0529 1.0000 Uani U
C215 C 0.4201(4) 0.0128(7) 0.5844(3) 0.0538 1.0000 Uani U
C216 C 0.4685(4) 0.0832(7) 0.5922(2) 0.0449 1.0000 Uani U
C217 C 0.4438(5) 0.1856(8) 0.5293(3) 0.0688 1.0000 Uani U
C218 C 0.4645(6) 0.1207(9) 0.5047(3) 0.0853 1.0000 Uani U
C219 C 0.4562(6) 0.1347(9) 0.4618(4) 0.0922 1.0000 Uani U
C220 C 0.4228(6) 0.2170(11) 0.4409(4) 0.1028 1.0000 Uani U
C221 C 0.4049(6) 0.2870(9) 0.4646(4) 0.0952 1.0000 Uani U
C222 C 0.4126(5) 0.2731(8) 0.5077(3) 0.0804 1.0000 Uani U
C310 C 0.7124(4) 0.1745(8) 0.5510(3) 0.0667 1.0000 Uani U
C311 C 0.6692(8) 0.1071(12) 0.5364(4) 0.1344 1.0000 Uani U
N16 N 0.6439(3) 0.3441(4) 0.72282(16) 0.0246 1.0000 Uani U
N26 N 0.7689(3) 0.1038(5) 0.67570(16) 0.0354 1.0000 Uani U
N36 N 0.7677(2) 0.4353(4) 0.62927(18) 0.0311 1.0000 Uani U
O1 O 0.6504(2) 0.5324(3) 0.69789(14) 0.0317 1.0000 Uani U
O2 O 0.7250(2) 0.0737(4) 0.74485(12) 0.0279 1.0000 Uani U
O3 O 0.8433(2) 0.2917(4) 0.61005(16) 0.0428 1.0000 Uani U
O11 O 0.6083(2) 0.3899(3) 0.62945(13) 0.0343 1.0000 Uani U
O21 O 0.5886(2) 0.2003(4) 0.60191(15) 0.0382 1.0000 Uani U
O22 O 0.6256(2) 0.1353(4) 0.66802(14) 0.0349 1.0000 Uani U
O31 O 0.7011(2) 0.2392(4) 0.58459(14) 0.0338 1.0000 Uani U
O123 O 0.72767(19) 0.2961(3) 0.67618(13) 0.0253 1.0000 Uani .
O162 O 0.6794(2) 0.2667(3) 0.74411(13) 0.0272 1.0000 Uani U
O216 O 0.4523(2) 0.1770(4) 0.57199(16) 0.0483 1.0000 Uani U
O263 O 0.8093(2) 0.1587(4) 0.65735(14) 0.0381 1.0000 Uani U
O361 O 0.7433(2) 0.4873(4) 0.65762(14) 0.0339 1.0000 Uani U
H111 H 0.5700 0.6763 0.6659 0.0500 1.0000 Uiso .
H121 H 0.4535 0.6768 0.6560 0.0500 1.0000 Uiso .
H131 H 0.3996 0.5512 0.6833 0.0500 1.0000 Uiso .
H141 H 0.4639 0.4071 0.7190 0.0500 1.0000 Uiso .
H171 H 0.5645 0.3062 0.7860 0.0500 1.0000 Uiso .
H181 H 0.4984 0.1698 0.7438 0.0500 1.0000 Uiso .
H182 H 0.5479 0.1728 0.7132 0.0500 1.0000 Uiso .
H183 H 0.4820 0.2429 0.7019 0.0500 1.0000 Uiso .
H211 H 0.6582 -0.0568 0.7750 0.0500 1.0000 Uiso .
H221 H 0.6398 -0.2236 0.7495 0.0500 1.0000 Uiso .
H231 H 0.6788 -0.2879 0.6943 0.0500 1.0000 Uiso .
H241 H 0.7333 -0.1821 0.6574 0.0500 1.0000 Uiso .
H271 H 0.8251 0.0135 0.6281 0.0500 1.0000 Uiso .
H272 H 0.7894 -0.0936 0.6288 0.0500 1.0000 Uiso .
H281 H 0.9056 -0.1073 0.6619 0.0500 1.0000 Uiso .
H282 H 0.9014 -0.0216 0.6966 0.0500 1.0000 Uiso .
H283 H 0.8657 -0.1287 0.6974 0.0500 1.0000 Uiso .
H321 H 0.9172 0.3472 0.4969 0.0500 1.0000 Uiso .
H331 H 0.8632 0.5073 0.4848 0.0500 1.0000 Uiso .
H341 H 0.8036 0.5667 0.5305 0.0500 1.0000 Uiso .
H371 H 0.7316 0.6134 0.6102 0.0500 1.0000 Uiso .
H372 H 0.7573 0.6222 0.5673 0.0500 1.0000 Uiso .
H381 H 0.8167 0.7277 0.6210 0.0500 1.0000 Uiso .
H382 H 0.8395 0.6337 0.6536 0.0500 1.0000 Uiso .
H383 H 0.8651 0.6426 0.6107 0.0500 1.0000 Uiso .
H1101 H 0.5952 0.5292 0.6089 0.0500 1.0000 Uiso .
H1102 H 0.6104 0.4536 0.5735 0.0500 1.0000 Uiso .
H1111 H 0.5006 0.5050 0.5516 0.0500 1.0000 Uiso .
H1112 H 0.4899 0.4614 0.5962 0.0500 1.0000 Uiso .
H1113 H 0.5051 0.3858 0.5608 0.0500 1.0000 Uiso .
H2121 H 0.5839 -0.0298 0.6673 0.0500 1.0000 Uiso .
H2131 H 0.5010 -0.1540 0.6565 0.0500 1.0000 Uiso .
H2141 H 0.3961 -0.1289 0.6028 0.0500 1.0000 Uiso .
H2151 H 0.3765 0.0226 0.5602 0.0500 1.0000 Uiso .
H2181 H 0.4940 0.0609 0.5213 0.0500 1.0000 Uiso .
H2191 H 0.4683 0.0782 0.4431 0.0500 1.0000 Uiso .
H2201 H 0.4170 0.2227 0.4083 0.0500 1.0000 Uiso .
H2211 H 0.3798 0.3383 0.4471 0.0500 1.0000 Uiso .
H2221 H 0.4021 0.3322 0.5245 0.0500 1.0000 Uiso .
H311 H 0.9039 0.2457 0.5570 0.0500 1.0000 Uiso .
H3111 H 0.6775 0.0637 0.5118 0.0500 1.0000 Uiso .
H3112 H 0.6662 0.0577 0.5596 0.0500 1.0000 Uiso .
H3113 H 0.6215 0.1333 0.5234 0.0500 1.0000 Uiso .
H3101 H 0.7591 0.1471 0.5612 0.0500 1.0000 Uiso .
H3102 H 0.7144 0.2227 0.5250 0.0500 1.0000 Uiso .
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
O2 4_656 Mn1 Mn3 . 96.23(11) yes
O2 4_656 Mn1 N16 . 81.80(18) yes
Mn3 . Mn1 N16 . 117.79(17) yes
O2 4_656 Mn1 O1 . 92.98(18) yes
Mn3 . Mn1 O1 . 153.60(14) yes
N16 . Mn1 O1 . 88.0(2) yes
O2 4_656 Mn1 O11 . 170.76(16) yes
Mn3 . Mn1 O11 . 85.40(12) yes
N16 . Mn1 O11 . 89.38(18) yes
O1 . Mn1 O11 . 89.45(18) yes
O2 4_656 Mn1 O123 . 89.72(17) yes
Mn3 . Mn1 O123 . 29.24(12) yes
N16 . Mn1 O123 . 88.7(2) yes
O1 . Mn1 O123 . 175.35(18) yes
O11 . Mn1 O123 . 87.30(18) yes
O2 4_656 Mn1 O361 . 94.07(17) yes
Mn3 . Mn1 O361 . 62.10(15) yes
N16 . Mn1 O361 . 175.9(2) yes
O1 . Mn1 O361 . 92.6(2) yes
O11 . Mn1 O361 . 94.72(18) yes
O123 . Mn1 O361 . 90.93(19) yes
O162 4_656 Mn2 Mn2 4_656 37.16(10) yes
O162 4_656 Mn2 Mn3 . 81.65(10) yes
Mn2 4_656 Mn2 Mn3 . 100.49(6) yes
O162 4_656 Mn2 N26 . 88.05(19) yes
Mn2 4_656 Mn2 N26 . 125.21(17) yes
Mn3 . Mn2 N26 . 59.46(19) yes
O162 4_656 Mn2 O2 . 85.16(17) yes
Mn2 4_656 Mn2 O2 . 87.99(14) yes
Mn3 . Mn2 O2 . 144.59(14) yes
N26 . Mn2 O2 . 87.5(2) yes
O162 4_656 Mn2 O22 . 177.28(16) yes
Mn2 4_656 Mn2 O22 . 141.41(14) yes
Mn3 . Mn2 O22 . 101.07(13) yes
N26 . Mn2 O22 . 93.3(2) yes
O2 . Mn2 O22 . 92.57(18) yes
O162 4_656 Mn2 O123 . 84.25(17) yes
Mn2 4_656 Mn2 O123 . 85.34(14) yes
Mn3 . Mn2 O123 . 29.90(12) yes
N26 . Mn2 O123 . 89.2(2) yes
O2 . Mn2 O123 . 169.01(18) yes
O162 4_656 Mn2 O162 . 84.16(18) yes
Mn2 4_656 Mn2 O162 . 47.01(13) yes
Mn3 . Mn2 O162 . 118.41(13) yes
N26 . Mn2 O162 . 172.2(2) yes
O2 . Mn2 O162 . 92.54(18) yes
O22 . Mn2 O123 . 98.10(18) yes
O22 . Mn2 O162 . 94.46(18) yes
O123 . Mn2 O162 . 89.29(18) yes
Mn2 . Mn3 Mn1 . 60.14(4) yes
Mn2 . Mn3 N36 . 119.05(17) yes
Mn1 . Mn3 N36 . 59.03(17) yes
Mn2 . Mn3 O3 . 148.76(18) yes
Mn1 . Mn3 O3 . 146.21(18) yes
N36 . Mn3 O3 . 88.8(2) yes
Mn2 . Mn3 O31 . 93.54(12) yes
Mn1 . Mn3 O31 . 99.08(13) yes
N36 . Mn3 O31 . 99.0(2) yes
O3 . Mn3 O31 . 95.76(19) yes
Mn2 . Mn3 O123 . 30.51(13) yes
Mn1 . Mn3 O123 . 29.73(13) yes
N36 . Mn3 O123 . 88.8(2) yes
O3 . Mn3 O123 . 168.7(2) yes
O31 . Mn3 O123 . 95.56(18) yes
Mn2 . Mn3 O263 . 62.18(15) yes
Mn1 . Mn3 O263 . 121.24(15) yes
N36 . Mn3 O263 . 166.2(2) yes
O3 . Mn3 O263 . 87.4(2) yes
O31 . Mn3 O263 . 94.59(19) yes
O123 . Mn3 O263 . 92.42(19) yes
C11 . C10 C15 . 122.1(6) yes
C11 . C10 O1 . 116.3(6) yes
C15 . C10 O1 . 121.6(6) yes
C10 . C11 C12 . 117.6(6) yes
C10 . C11 H111 . 123.1 no
C12 . C11 H111 . 119.3 no
C11 . C12 C13 . 122.4(7) yes
C11 . C12 H121 . 118.9 no
C13 . C12 H121 . 118.6 no
C12 . C13 C14 . 119.8(6) yes
C12 . C13 H131 . 120.7 no
C14 . C13 H131 . 119.4 no
C13 . C14 C15 . 121.2(6) yes
C13 . C14 H141 . 121.6 no
C15 . C14 H141 . 117.2 no
C10 . C15 C14 . 116.6(6) yes
C10 . C15 C16 . 123.8(6) yes
C14 . C15 C16 . 119.6(6) yes
C15 . C16 C17 . 121.0(6) yes
C15 . C16 N16 . 118.3(6) yes
C17 . C16 N16 . 120.6(6) yes
C16 . C17 C18 . 108.8(5) yes
C16 . C17 H171 . 123.6 no
C18 . C17 H171 . 127.3 no
C17 . C18 H181 . 107.3 no
C17 . C18 H182 . 109.3 no
H181 . C18 H182 . 105.0 no
C17 . C18 H183 . 114.5 no
H181 . C18 H183 . 109.6 no
H182 . C18 H183 . 110.6 no
C21 . C20 C25 . 118.3(7) yes
C21 . C20 O2 . 119.0(7) yes
C25 . C20 O2 . 122.6(6) yes
C20 . C21 C22 . 118.9(7) yes
C20 . C21 H211 . 122.1 no
C22 . C21 H211 . 119.0 no
C21 . C22 C23 . 122.9(7) yes
C21 . C22 H221 . 119.4 no
C23 . C22 H221 . 117.2 no
C22 . C23 C24 . 118.6(7) yes
C22 . C23 H231 . 118.3 no
C24 . C23 H231 . 122.5 no
C23 . C24 C25 . 120.9(7) yes
C23 . C24 H241 . 116.5 no
C25 . C24 H241 . 122.6 no
C20 . C25 C24 . 120.1(7) yes
C20 . C25 C26 . 122.4(7) yes
C24 . C25 C26 . 117.5(7) yes
C25 . C26 C27 . 121.3(7) yes
C25 . C26 N26 . 118.7(6) yes
C27 . C26 N26 . 119.7(7) yes
C26 . C27 C28 . 111.3(6) yes
C26 . C27 H271 . 110.3 no
C28 . C27 H271 . 107.5 no
C26 . C27 H272 . 112.6 no
C28 . C27 H272 . 107.7 no
H271 . C27 H272 . 107.4 no
C27 . C28 H281 . 111.9 no
C27 . C28 H282 . 108.9 no
H281 . C28 H282 . 106.0 no
C27 . C28 H283 . 110.8 no
H281 . C28 H283 . 110.9 no
H282 . C28 H283 . 108.2 no
C31 . C30 C35 . 117.8(7) yes
C31 . C30 O3 . 116.4(8) yes
C35 . C30 O3 . 125.7(7) yes
C30 . C31 C32 . 120.9(8) yes
C30 . C31 H311 . 118.6 no
C32 . C31 H311 . 120.3 no
C31 . C32 C33 . 120.5(8) yes
C31 . C32 H321 . 120.6 no
C33 . C32 H321 . 118.8 no
C32 . C33 C34 . 118.2(8) yes
C32 . C33 H331 . 123.1 no
C34 . C33 H331 . 118.4 no
C33 . C34 C35 . 123.7(9) yes
C33 . C34 H341 . 119.1 no
C35 . C34 H341 . 117.3 no
C30 . C35 C34 . 118.7(7) yes
C30 . C35 C36 . 121.3(7) yes
C34 . C35 C36 . 120.0(8) yes
C35 . C36 C37 . 121.1(7) yes
C35 . C36 N36 . 119.8(7) yes
C37 . C36 N36 . 119.1(7) yes
C36 . C37 C38 . 110.7(6) yes
C36 . C37 H371 . 113.0 no
C38 . C37 H371 . 106.8 no
C36 . C37 H372 . 111.1 no
C38 . C37 H372 . 106.2 no
H371 . C37 H372 . 108.7 no
C37 . C38 H381 . 108.5 no
C37 . C38 H382 . 107.3 no
H381 . C38 H382 . 113.0 no
C37 . C38 H383 . 106.6 no
H381 . C38 H383 . 109.8 no
H382 . C38 H383 . 111.4 no
C111 . C110 O11 . 112.5(11) yes
C111 . C110 H1101 . 104.3 no
O11 . C110 H1101 . 108.3 no
C111 . C110 H1102 . 109.2 no
O11 . C110 H1102 . 114.2 no
H1101 . C110 H1102 . 107.8 no
C110 . C111 H1111 . 113.7 no
C110 . C111 H1112 . 114.0 no
H1111 . C111 H1112 . 108.3 no
C110 . C111 H1113 . 109.0 no
H1111 . C111 H1113 . 104.8 no
H1112 . C111 H1113 . 106.4 no
C211 . C210 O21 . 120.6(6) yes
C211 . C210 O22 . 113.1(6) yes
O21 . C210 O22 . 126.1(7) yes
C210 . C211 C212 . 120.3(7) yes
C210 . C211 C216 . 120.1(7) yes
C212 . C211 C216 . 119.6(7) yes
C211 . C212 C213 . 121.0(7) yes
C211 . C212 H2121 . 116.9 no
C213 . C212 H2121 . 122.1 no
C212 . C213 C214 . 120.1(8) yes
C212 . C213 H2131 . 115.9 no
C214 . C213 H2131 . 124.0 no
C213 . C214 C215 . 118.7(7) yes
C213 . C214 H2141 . 118.6 no
C215 . C214 H2141 . 122.7 no
C214 . C215 C216 . 120.8(8) yes
C214 . C215 H2151 . 118.6 no
C216 . C215 H2151 . 120.5 no
C211 . C216 C215 . 119.8(8) yes
C211 . C216 O216 . 122.1(7) yes
C215 . C216 O216 . 117.9(7) yes
C218 . C217 C222 . 115.5(9) yes
C218 . C217 O216 . 125.8(9) yes
C222 . C217 O216 . 118.6(9) yes
C217 . C218 C219 . 123.3(10) yes
C217 . C218 H2181 . 115.9 no
C219 . C218 H2181 . 120.3 no
C218 . C219 C220 . 120.6(10) yes
C218 . C219 H2191 . 120.5 no
C220 . C219 H2191 . 118.2 no
C219 . C220 C221 . 118.2(11) yes
C219 . C220 H2201 . 117.3 no
C221 . C220 H2201 . 124.3 no
C220 . C221 C222 . 121.1(11) yes
C220 . C221 H2211 . 111.9 no
C222 . C221 H2211 . 126.0 no
C217 . C222 C221 . 120.9(9) yes
C217 . C222 H2221 . 121.5 no
C221 . C222 H2221 . 116.9 no
C311 . C310 O31 . 116.7(8) yes
C311 . C310 H3101 . 112.5 no
O31 . C310 H3101 . 109.0 no
C311 . C310 H3102 . 108.9 no
O31 . C310 H3102 . 105.8 no
H3101 . C310 H3102 . 102.8 no
C310 . C311 H3111 . 115.1 no
C310 . C311 H3112 . 112.4 no
H3111 . C311 H3112 . 104.8 no
C310 . C311 H3113 . 114.4 no
H3111 . C311 H3113 . 103.7 no
H3112 . C311 H3113 . 105.4 no
Mn1 . N16 C16 . 129.3(5) yes
Mn1 . N16 O162 . 112.1(4) yes
C16 . N16 O162 . 118.4(5) yes
Mn2 . N26 C26 . 127.2(5) yes
Mn2 . N26 O263 . 115.3(4) yes
C26 . N26 O263 . 117.5(6) yes
Mn3 . N36 C36 . 128.2(5) yes
Mn3 . N36 O361 . 117.2(4) yes
C36 . N36 O361 . 114.4(6) yes
C10 . O1 Mn1 . 121.3(4) yes
Mn1 4_656 O2 C20 . 114.3(4) yes
Mn1 4_656 O2 Mn2 . 116.9(2) yes
C20 . O2 Mn2 . 121.6(4) yes
C30 . O3 Mn3 . 127.3(5) yes
Mn1 . O11 C110 . 123.1(6) yes
Mn2 . O22 C210 . 145.0(5) yes
C310 . O31 Mn3 . 122.9(4) yes
Mn2 . O123 Mn1 . 119.1(2) yes
Mn2 . O123 Mn3 . 119.6(2) yes
Mn1 . O123 Mn3 . 121.0(2) yes
Mn2 4_656 O162 N16 . 112.3(3) yes
Mn2 4_656 O162 Mn2 . 95.84(18) yes
N16 . O162 Mn2 . 113.8(3) yes
C216 . O216 C217 . 119.5(7) yes
N26 . O263 Mn3 . 116.1(4) yes
N36 . O361 Mn1 . 117.9(4) 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 O2 4_656 2.379(4) yes
Mn1 Mn3 . 3.2501(17) yes
Mn1 N16 . 1.998(5) yes
Mn1 O1 . 1.861(5) yes
Mn1 O11 . 2.210(4) yes
Mn1 O123 . 1.881(4) yes
Mn1 O361 . 1.893(4) yes
Mn2 O162 4_656 2.376(4) yes
Mn2 Mn2 4_656 3.231(2) yes
Mn2 Mn3 . 3.2324(18) yes
Mn2 N26 . 2.009(6) yes
Mn2 O2 . 1.876(5) yes
Mn2 O22 . 2.098(5) yes
Mn2 O123 . 1.887(4) yes
Mn2 O162 . 1.962(4) yes
Mn3 N36 . 2.003(6) yes
Mn3 O3 . 1.843(5) yes
Mn3 O31 . 2.132(4) yes
Mn3 O123 . 1.853(4) yes
Mn3 O263 . 1.908(5) yes
C10 C11 . 1.408(9) yes
C10 C15 . 1.415(9) yes
C10 O1 . 1.362(7) yes
C11 C12 . 1.407(9) yes
C11 H111 . 1.004 no
C12 C13 . 1.342(10) yes
C12 H121 . 1.001 no
C13 C14 . 1.411(10) yes
C13 H131 . 1.033 no
C14 C15 . 1.413(9) yes
C14 H141 . 1.032 no
C15 C16 . 1.454(9) yes
C16 C17 . 1.489(9) yes
C16 N16 . 1.266(8) yes
C17 C18 . 1.561(10) yes
C17 H171 . 0.969 no
C18 H181 . 1.036 no
C18 H182 . 1.023 no
C18 H183 . 0.962 no
C20 C21 . 1.406(9) yes
C20 C25 . 1.424(9) yes
C20 O2 . 1.315(8) yes
C21 C22 . 1.387(11) yes
C21 H211 . 1.044 no
C22 C23 . 1.384(10) yes
C22 H221 . 1.010 no
C23 C24 . 1.371(11) yes
C23 H231 . 1.020 no
C24 C25 . 1.403(10) yes
C24 H241 . 0.994 no
C25 C26 . 1.484(10) yes
C26 C27 . 1.475(9) yes
C26 N26 . 1.312(9) yes
C27 C28 . 1.518(10) yes
C27 H271 . 1.036 no
C27 H272 . 0.990 no
C28 H281 . 1.006 no
C28 H282 . 1.039 no
C28 H283 . 0.977 no
C30 C31 . 1.407(10) yes
C30 C35 . 1.394(10) yes
C30 O3 . 1.301(9) yes
C31 C32 . 1.396(11) yes
C31 H311 . 1.040 no
C32 C33 . 1.362(12) yes
C32 H321 . 1.057 no
C33 C34 . 1.365(12) yes
C33 H331 . 0.999 no
C34 C35 . 1.384(10) yes
C34 H341 . 1.033 no
C35 C36 . 1.489(10) yes
C36 C37 . 1.473(10) yes
C36 N36 . 1.311(8) yes
C37 C38 . 1.525(12) yes
C37 H371 . 0.987 no
C37 H372 . 1.023 no
C38 H381 . 0.989 no
C38 H382 . 0.969 no
C38 H383 . 1.008 no
C110 C111 . 1.434(16) yes
C110 O11 . 1.403(10) yes
C110 H1101 . 1.035 no
C110 H1102 . 0.986 no
C111 H1111 . 1.018 no
C111 H1112 . 0.997 no
C111 H1113 . 1.042 no
C210 C211 . 1.520(10) yes
C210 O21 . 1.245(8) yes
C210 O22 . 1.262(7) yes
C211 C212 . 1.351(10) yes
C211 C216 . 1.409(10) yes
C212 C213 . 1.398(10) yes
C212 H2121 . 1.006 no
C213 C214 . 1.376(11) yes
C213 H2131 . 1.010 no
C214 C215 . 1.408(12) yes
C214 H2141 . 0.983 no
C215 C216 . 1.364(11) yes
C215 H2151 . 1.031 no
C216 O216 . 1.421(9) yes
C217 C218 . 1.339(12) yes
C217 C222 . 1.432(13) yes
C217 O216 . 1.346(10) yes
C218 C219 . 1.362(12) yes
C218 H2181 . 1.065 no
C219 C220 . 1.384(15) yes
C219 H2191 . 1.051 no
C220 C221 . 1.339(14) yes
C220 H2201 . 1.027 no
C221 C222 . 1.374(13) yes
C221 H2211 . 0.952 no
C222 H2221 . 1.024 no
C310 C311 . 1.277(14) yes
C310 O31 . 1.467(10) yes
C310 H3101 . 1.013 no
C310 H3102 . 1.075 no
C311 H3111 . 1.043 no
C311 H3112 . 1.019 no
C311 H3113 . 1.034 no
N16 O162 . 1.354(6) yes
N26 O263 . 1.385(7) yes
N36 O361 . 1.368(7) yes
