#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:56:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179907 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/03/7020397.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_7020397
loop_
_publ_author_name
'Martínez-Lillo, José'
'Tomsa, Adrian-Raul'
'Li, Yanling'
'Chamoreau, Lise-Marie'
'Cremades, Eduard'
'Ruiz, Eliseo'
'Barra, Anne-Laure'
'Proust, Anna'
'Verdaguer, Michel'
'Gouzerh, Pierre'
_publ_section_title
;
 Synthesis, crystal structure and magnetism of new salicylamidoxime-based
 hexanuclear manganese(iii) single-molecule magnets.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13668
_journal_page_last               13681
_journal_paper_doi               10.1039/c2dt31443f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C68 H82 Mn6 N12 O24, C2 H6 O, H2 O'
_chemical_formula_sum            'C70 H90 Mn6 N12 O26'
_chemical_formula_weight         1845.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.19(3)
_cell_angle_beta                 94.24(3)
_cell_angle_gamma                103.155(18)
_cell_formula_units_Z            2
_cell_length_a                   13.2590(16)
_cell_length_b                   13.314(4)
_cell_length_c                   24.578(11)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     4036(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63152
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         18345
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.1326
_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)+(0.0609P)²+135.8948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3580
_reflns_number_gt                10207
_reflns_number_total             18345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31443f.txt
_cod_data_source_block           jose
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7020397
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_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
Mn1 Mn 0.03214(13) 0.62571(14) 0.50571(8) 0.0191(4) Uani 1 1 d . . .
Mn2 Mn 0.25892(13) 0.70184(14) 0.58412(8) 0.0212(4) Uani 1 1 d . . .
Mn3 Mn 0.22238(14) 0.51727(14) 0.46330(8) 0.0211(4) Uani 1 1 d . . .
O1 O 0.1717(6) 0.6176(6) 0.5166(3) 0.0206(17) Uani 1 1 d . . .
O2 O -0.1152(6) 0.6225(6) 0.5039(4) 0.0217(18) Uani 1 1 d . . .
O3 O 0.1466(7) 0.7470(7) 0.6176(4) 0.028(2) Uani 1 1 d . . .
O4 O 0.3492(7) 0.7844(7) 0.6514(4) 0.028(2) Uani 1 1 d . . .
O5 O 0.3438(7) 0.5382(7) 0.5156(4) 0.030(2) Uani 1 1 d . . .
O6 O 0.2623(6) 0.4113(7) 0.4070(3) 0.0243(19) Uani 1 1 d . . .
O7 O 0.0028(6) 0.4982(6) 0.4422(3) 0.0181(16) Uani 1 1 d . . .
O8 O 0.0425(7) 0.7298(8) 0.4521(4) 0.037(2) Uani 1 1 d . . .
O9 O 0.2035(7) 0.8030(8) 0.4384(4) 0.035(2) Uani 1 1 d . . .
O10 O 0.2928(8) 0.8362(7) 0.5445(4) 0.036(2) Uani 1 1 d D B .
H10C H 0.2799 0.8315 0.5096 0.054 Uiso 1 1 d R . .
O11 O 0.3028(7) 0.6475(7) 0.4274(4) 0.036(2) Uani 1 1 d D D .
H11C H 0.2752 0.7000 0.4374 0.054 Uiso 1 1 d R . .
O12 O 0.2184(7) 0.5439(7) 0.6170(4) 0.032(2) Uani 1 1 d . . .
H12C H 0.2037 0.4936 0.5860 0.047 Uiso 1 1 d R . .
N1 N 0.0634(7) 0.7413(7) 0.5775(4) 0.019(2) Uani 1 1 d . . .
N2 N 0.0304(10) 0.8684(11) 0.6502(5) 0.046(3) Uani 1 1 d . . .
H2A H -0.0019 0.9198 0.6590 0.069 Uiso 1 1 d R . .
H2B H 0.0850 0.8725 0.6740 0.069 Uiso 1 1 d R . .
N3 N 0.3739(8) 0.6411(8) 0.5556(4) 0.025(2) Uani 1 1 d . . .
N4 N 0.5321(10) 0.6072(13) 0.5554(6) 0.067(5) Uani 1 1 d . . .
H4A H 0.5900 0.5989 0.5698 0.101 Uiso 1 1 d R . .
H4B H 0.5207 0.5896 0.5170 0.101 Uiso 1 1 d R . .
N5 N 0.0917(8) 0.4905(7) 0.4139(4) 0.020(2) Uani 1 1 d . . .
N6 N -0.0241(8) 0.4354(10) 0.3315(4) 0.032(3) Uani 1 1 d . . .
H6A H -0.0752 0.4593 0.3465 0.048 Uiso 1 1 d R . .
H6B H -0.0410 0.3902 0.2972 0.048 Uiso 1 1 d R . .
C1 C -0.1407(9) 0.7182(9) 0.5169(5) 0.019(2) Uani 1 1 d . . .
C2 C -0.2288(11) 0.7249(11) 0.4863(6) 0.036(3) Uani 1 1 d . . .
H2 H -0.2685 0.6636 0.4588 0.043 Uiso 1 1 calc R . .
C3 C -0.2619(11) 0.8226(11) 0.4951(6) 0.034(3) Uani 1 1 d . . .
H3 H -0.3220 0.8259 0.4744 0.041 Uiso 1 1 calc R . .
C4 C -0.2009(11) 0.9095(10) 0.5353(7) 0.038(3) Uani 1 1 d . . .
H4 H -0.2175 0.9753 0.5406 0.045 Uiso 1 1 calc R . .
C5 C -0.1147(10) 0.9044(10) 0.5688(6) 0.033(3) Uani 1 1 d . . .
H5 H -0.0763 0.9653 0.5972 0.039 Uiso 1 1 calc R . .
C6 C -0.0852(9) 0.8069(10) 0.5599(6) 0.030(3) Uani 1 1 d . . .
C7 C 0.0058(9) 0.8063(10) 0.5984(5) 0.025(3) Uani 1 1 d . . .
C8 C 0.4525(9) 0.8273(9) 0.6540(5) 0.025(3) Uani 1 1 d . . .
C9 C 0.5009(11) 0.9243(11) 0.6948(7) 0.042(4) Uani 1 1 d . . .
H9 H 0.4619 0.9581 0.7202 0.050 Uiso 1 1 calc R . .
C10 C 0.6042(12) 0.9700(12) 0.6979(8) 0.049(4) Uani 1 1 d . . .
H10 H 0.6347 1.0362 0.7246 0.058 Uiso 1 1 calc R . .
C11 C 0.6626(12) 0.9217(15) 0.6635(8) 0.056(5) Uani 1 1 d . . .
H11 H 0.7335 0.9546 0.6668 0.068 Uiso 1 1 calc R . .
C12 C 0.6212(11) 0.8247(12) 0.6234(6) 0.040(3) Uani 1 1 d . . .
H12 H 0.6637 0.7922 0.5999 0.048 Uiso 1 1 calc R . .
C13 C 0.5150(9) 0.7750(11) 0.6178(6) 0.028(3) Uani 1 1 d . . .
C14 C 0.4725(10) 0.6731(11) 0.5758(6) 0.031(3) Uani 1 1 d . . .
C15 C 0.2472(10) 0.4135(10) 0.3512(6) 0.028(3) Uani 1 1 d . . .
C16 C 0.3222(11) 0.3894(12) 0.3167(6) 0.037(3) Uani 1 1 d . . .
H16 H 0.3800 0.3717 0.3318 0.045 Uiso 1 1 calc R . .
C17 C 0.3128(12) 0.3913(14) 0.2617(6) 0.047(4) Uani 1 1 d . . .
H17 H 0.3662 0.3793 0.2403 0.056 Uiso 1 1 calc R . .
C18 C 0.2262(12) 0.4105(14) 0.2375(7) 0.051(4) Uani 1 1 d . . .
H18 H 0.2197 0.4105 0.1995 0.061 Uiso 1 1 calc R . .
C19 C 0.1492(12) 0.4298(12) 0.2693(6) 0.037(3) Uani 1 1 d . . .
H19 H 0.0895 0.4417 0.2524 0.044 Uiso 1 1 calc R . .
C20 C 0.1575(9) 0.4323(9) 0.3266(5) 0.024(3) Uani 1 1 d . . .
C21 C 0.0716(9) 0.4536(9) 0.3585(5) 0.019(2) Uani 1 1 d . . .
C22 C 0.1057(11) 0.7758(11) 0.4257(6) 0.031(3) Uani 1 1 d . . .
C23 C 0.0596(10) 0.8058(9) 0.3768(5) 0.026(3) Uani 1 1 d . . .
C24 C -0.0456(12) 0.8060(11) 0.3717(6) 0.037(3) Uani 1 1 d . . .
H24 H -0.0876 0.7884 0.3982 0.045 Uiso 1 1 calc R . .
C25 C -0.0859(13) 0.8340(13) 0.3248(7) 0.047(4) Uani 1 1 d . . .
H25 H -0.1561 0.8343 0.3198 0.057 Uiso 1 1 calc R . .
C26 C -0.0230(13) 0.8608(12) 0.2864(7) 0.048(4) Uani 1 1 d . . .
H26 H -0.0517 0.8792 0.2558 0.058 Uiso 1 1 calc R . .
C27 C 0.0803(12) 0.8615(11) 0.2914(6) 0.038(3) Uani 1 1 d . . .
H27 H 0.1222 0.8793 0.2648 0.046 Uiso 1 1 calc R . .
C28 C 0.1205(11) 0.8342(11) 0.3382(6) 0.033(3) Uani 1 1 d . . .
H28 H 0.1911 0.8355 0.3432 0.040 Uiso 1 1 calc R . .
C29 C 0.3165(17) 0.9472(13) 0.5721(9) 0.073(6) Uiso 1 1 d D . .
H29A H 0.3477 0.9829 0.5455 0.110 Uiso 0.50 1 calc PR A 1
H29B H 0.3715 0.9609 0.6035 0.110 Uiso 0.50 1 calc PR A 1
H29C H 0.3201 0.9572 0.6128 0.110 Uiso 0.50 1 d PR A 2
H29D H 0.2591 0.9747 0.5606 0.110 Uiso 0.50 1 d PR A 2
C30A C 0.239(4) 1.007(4) 0.596(2) 0.106(17) Uiso 0.50 1 d PD B 1
H30A H 0.2135 1.0387 0.5688 0.159 Uiso 0.50 1 calc PR B 1
H30B H 0.2718 1.0624 0.6305 0.159 Uiso 0.50 1 calc PR B 1
H30C H 0.1810 0.9577 0.6045 0.159 Uiso 0.50 1 calc PR B 1
C30B C 0.416(3) 1.013(4) 0.560(2) 0.112(19) Uiso 0.50 1 d PD B 2
H30D H 0.4750 1.0034 0.5806 0.169 Uiso 0.50 1 calc PR B 2
H30E H 0.4158 1.0877 0.5705 0.169 Uiso 0.50 1 calc PR B 2
H30F H 0.4198 0.9897 0.5195 0.169 Uiso 0.50 1 calc PR B 2
C31 C 0.4004(17) 0.686(2) 0.4220(15) 0.119(12) Uani 1 1 d D . .
H31A H 0.4089 0.6395 0.3860 0.142 Uiso 0.50 1 calc PR C 3
H31B H 0.4396 0.6667 0.4509 0.142 Uiso 0.50 1 calc PR C 3
H31C H 0.4327 0.7211 0.4612 0.142 Uiso 0.50 1 d PR C 4
H31D H 0.3984 0.7431 0.4046 0.142 Uiso 0.50 1 d PR C 4
C32A C 0.465(4) 0.793(3) 0.423(3) 0.126(15) Uiso 0.50 1 d PD D 3
H32A H 0.4459 0.8083 0.3881 0.190 Uiso 0.50 1 calc PR D 3
H32B H 0.5373 0.7934 0.4270 0.190 Uiso 0.50 1 calc PR D 3
H32C H 0.4524 0.8468 0.4545 0.190 Uiso 0.50 1 calc PR D 3
C32B C 0.484(4) 0.639(5) 0.397(3) 0.126(15) Uiso 0.50 1 d PD D 4
H32D H 0.5076 0.5991 0.4203 0.190 Uiso 0.50 1 calc PR D 4
H32E H 0.5414 0.6956 0.3945 0.190 Uiso 0.50 1 calc PR D 4
H32F H 0.4564 0.5915 0.3593 0.190 Uiso 0.50 1 calc PR D 4
C33 C 0.300(2) 0.5188(19) 0.6478(9) 0.092(8) Uani 1 1 d D . .
H33A H 0.3463 0.5855 0.6720 0.110 Uiso 1 1 calc R . .
H33B H 0.3404 0.4844 0.6209 0.110 Uiso 1 1 calc R . .
C34 C 0.264(4) 0.447(3) 0.6841(17) 0.21(2) Uani 1 1 d D . .
H34A H 0.2260 0.4814 0.7119 0.316 Uiso 1 1 calc R . .
H34B H 0.3237 0.4343 0.7031 0.316 Uiso 1 1 calc R . .
H34C H 0.2195 0.3800 0.6606 0.316 Uiso 1 1 calc R . .
Mn4 Mn 0.02888(13) 0.61997(14) -0.00379(8) 0.0192(4) Uani 1 1 d . . .
Mn5 Mn 0.21648(14) 0.61605(15) -0.08187(8) 0.0214(4) Uani 1 1 d . F .
Mn6 Mn 0.24006(14) 0.55390(15) 0.03681(8) 0.0199(4) Uani 1 1 d . . .
O13 O 0.1623(6) 0.5982(7) -0.0157(3) 0.0211(17) Uani 1 1 d . . .
O14 O -0.1181(6) 0.6185(6) -0.0038(3) 0.0207(17) Uani 1 1 d . . .
O15 O 0.0880(7) 0.6287(7) -0.1136(4) 0.029(2) Uani 1 1 d . . .
O16 O 0.2737(7) 0.6321(7) -0.1480(4) 0.028(2) Uani 1 1 d . . .
O17 O 0.3337(7) 0.5199(7) -0.0158(4) 0.028(2) Uani 1 1 d . . .
O18 O 0.3094(6) 0.5107(7) 0.0944(3) 0.0225(18) Uani 1 1 d . . .
O19 O 0.0312(6) 0.5574(6) 0.0588(3) 0.0181(16) Uani 1 1 d . . .
O20 O 0.0652(8) 0.7771(8) 0.0552(4) 0.040(2) Uani 1 1 d . . .
O21 O 0.2313(7) 0.8675(8) 0.0658(4) 0.037(2) Uani 1 1 d . . .
O22 O 0.2697(7) 0.7916(7) -0.0400(4) 0.032(2) Uani 1 1 d . F .
H22C H 0.2797 0.8280 -0.0046 0.048 Uiso 1 1 d R . .
O23 O 0.3352(7) 0.7206(7) 0.0735(4) 0.033(2) Uani 1 1 d . H .
H23C H 0.3106 0.7713 0.0687 0.049 Uiso 1 1 d R . .
N7 N 0.0257(7) 0.6634(8) -0.0730(4) 0.022(2) Uani 1 1 d . . .
N8 N -0.0231(10) 0.7473(11) -0.1355(5) 0.046(3) Uani 1 1 d . . .
H8A H 0.0275 0.7344 -0.1551 0.069 Uiso 1 1 d R . .
H8B H -0.0725 0.7685 -0.1515 0.069 Uiso 1 1 d R . .
N9 N 0.3438(8) 0.5823(8) -0.0531(4) 0.023(2) Uani 1 1 d . . .
N10 N 0.5017(9) 0.5446(12) -0.0559(5) 0.045(3) Uani 1 1 d . . .
H10A H 0.5105 0.5780 -0.0191 0.068 Uiso 1 1 d R . .
H10B H 0.5587 0.5394 -0.0695 0.068 Uiso 1 1 d R . .
N11 N 0.1341(7) 0.5808(8) 0.0865(4) 0.022(2) Uani 1 1 d . . .
N12 N 0.0617(9) 0.6118(10) 0.1694(5) 0.040(3) Uani 1 1 d . . .
H12A H -0.0055 0.5918 0.1569 0.059 Uiso 1 1 d R . .
H12B H 0.0808 0.6124 0.2045 0.059 Uiso 1 1 d R . .
C35 C -0.1471(9) 0.7042(10) -0.0127(6) 0.027(3) Uani 1 1 d . . .
C36 C -0.2259(10) 0.7390(11) 0.0174(6) 0.034(3) Uani 1 1 d . . .
H36 H -0.2552 0.7022 0.0421 0.041 Uiso 1 1 calc R . .
C37 C -0.2607(12) 0.8276(10) 0.0107(6) 0.035(3) Uani 1 1 d . . .
H37 H -0.3135 0.8489 0.0300 0.042 Uiso 1 1 calc R . .
C38 C -0.2144(11) 0.8817(11) -0.0250(6) 0.034(3) Uiso 1 1 d . . .
H38 H -0.2327 0.9437 -0.0279 0.041 Uiso 1 1 calc R . .
C39 C -0.1407(10) 0.8461(11) -0.0570(7) 0.035(3) Uani 1 1 d . . .
H39 H -0.1138 0.8809 -0.0830 0.042 Uiso 1 1 calc R . .
C40 C -0.1076(9) 0.7581(9) -0.0499(6) 0.025(3) Uani 1 1 d . . .
C41 C -0.0339(10) 0.7212(11) -0.0886(6) 0.029(3) Uani 1 1 d . . .
C42 C 0.3769(10) 0.6740(10) -0.1483(5) 0.026(3) Uani 1 1 d . . .
C43 C 0.4058(12) 0.7332(14) -0.1857(7) 0.045(4) Uani 1 1 d . . .
H43 H 0.3543 0.7418 -0.2107 0.054 Uiso 1 1 calc R . .
C44 C 0.5077(14) 0.7789(14) -0.1869(8) 0.052(5) Uani 1 1 d . . .
H44 H 0.5248 0.8207 -0.2115 0.062 Uiso 1 1 calc R . .
C45 C 0.5844(11) 0.7646(13) -0.1529(7) 0.043(4) Uani 1 1 d . . .
H45 H 0.6540 0.7960 -0.1544 0.052 Uiso 1 1 calc R . .
C46 C 0.5601(11) 0.7035(12) -0.1159(6) 0.036(3) Uani 1 1 d . . .
H46 H 0.6132 0.6942 -0.0923 0.043 Uiso 1 1 calc R . .
C47 C 0.4551(9) 0.6553(10) -0.1139(5) 0.025(3) Uani 1 1 d . . .
C48 C 0.4325(9) 0.5930(10) -0.0739(5) 0.025(3) Uani 1 1 d . . .
C49 C 0.3254(10) 0.5766(11) 0.1488(6) 0.029(3) Uani 1 1 d . . .
C50 C 0.4205(11) 0.5933(13) 0.1828(6) 0.042(4) Uani 1 1 d . . .
H50 H 0.4708 0.5598 0.1677 0.050 Uiso 1 1 calc R . .
C51 C 0.4408(13) 0.6575(15) 0.2373(7) 0.053(5) Uani 1 1 d . . .
H51 H 0.5050 0.6684 0.2590 0.064 Uiso 1 1 calc R . .
C52 C 0.3661(14) 0.7072(16) 0.2611(7) 0.061(5) Uani 1 1 d . . .
H52 H 0.3802 0.7529 0.2981 0.073 Uiso 1 1 calc R . .
C53 C 0.2704(12) 0.6866(13) 0.2282(6) 0.044(4) Uani 1 1 d . . .
H53 H 0.2198 0.7185 0.2441 0.053 Uiso 1 1 calc R . .
C54 C 0.2470(10) 0.6212(11) 0.1730(6) 0.030(3) Uani 1 1 d . . .
C55 C 0.1444(10) 0.6038(10) 0.1422(5) 0.025(3) Uani 1 1 d . . .
C56 C 0.1405(11) 0.8536(10) 0.0794(6) 0.030(3) Uani 1 1 d . . .
C57 C 0.1217(11) 0.9376(9) 0.1293(6) 0.029(3) Uani 1 1 d . . .
C58 C 0.0173(14) 0.9435(13) 0.1348(7) 0.049(4) Uani 1 1 d . . .
H58 H -0.0389 0.8957 0.1090 0.059 Uiso 1 1 calc R . .
C59 C 0.0024(16) 1.0237(15) 0.1802(8) 0.059(5) Uani 1 1 d . . .
H59 H -0.0653 1.0277 0.1857 0.071 Uiso 1 1 calc R . .
C60 C 0.0847(19) 1.0969(14) 0.2171(8) 0.064(6) Uani 1 1 d . . .
H60 H 0.0728 1.1513 0.2464 0.077 Uiso 1 1 calc R . .
C61 C 0.1872(16) 1.0894(12) 0.2103(7) 0.054(5) Uani 1 1 d . . .
H61 H 0.2441 1.1370 0.2357 0.064 Uiso 1 1 calc R . .
C62 C 0.2013(12) 1.0095(11) 0.1651(6) 0.038(3) Uani 1 1 d . . .
H62 H 0.2691 1.0059 0.1594 0.045 Uiso 1 1 calc R . .
C63 C 0.2765(14) 0.8713(12) -0.0689(8) 0.057(5) Uani 1 1 d D . .
H63A H 0.2211 0.9076 -0.0621 0.069 Uiso 0.50 1 calc PR E 1
H63B H 0.2734 0.8405 -0.1096 0.069 Uiso 0.50 1 calc PR E 1
H63C H 0.2287 0.9147 -0.0556 0.069 Uiso 0.50 1 d PR E 2
H63D H 0.2543 0.8360 -0.1093 0.069 Uiso 0.50 1 d PR E 2
C64A C 0.384(2) 0.948(3) -0.0425(19) 0.072(9) Uiso 0.50 1 d PD F 1
H64A H 0.3969 0.9516 -0.0030 0.109 Uiso 0.50 1 calc PR F 1
H64B H 0.3853 1.0184 -0.0459 0.109 Uiso 0.50 1 calc PR F 1
H64C H 0.4371 0.9218 -0.0620 0.109 Uiso 0.50 1 calc PR F 1
C64B C 0.383(2) 0.943(4) -0.067(2) 0.072(9) Uiso 0.50 1 d PD F 2
H64D H 0.4212 0.9622 -0.0289 0.109 Uiso 0.50 1 calc PR F 2
H64E H 0.3759 1.0075 -0.0755 0.109 Uiso 0.50 1 calc PR F 2
H64F H 0.4206 0.9063 -0.0936 0.109 Uiso 0.50 1 calc PR F 2
C65 C 0.4449(13) 0.7634(16) 0.0764(9) 0.071(6) Uani 1 1 d D . .
H65A H 0.4610 0.7843 0.0424 0.086 Uiso 0.60 1 calc PR G 3
H65B H 0.4833 0.7116 0.0811 0.086 Uiso 0.60 1 calc PR G 3
H65C H 0.4550 0.8024 0.0481 0.086 Uiso 0.40 1 d PR G 4
H65D H 0.4752 0.7027 0.0647 0.086 Uiso 0.40 1 d PR G 4
C66A C 0.471(3) 0.862(3) 0.1292(13) 0.077(11) Uiso 0.60 1 d PD H 3
H66A H 0.4209 0.9038 0.1274 0.115 Uiso 0.60 1 calc PR H 3
H66B H 0.5398 0.9053 0.1302 0.115 Uiso 0.60 1 calc PR H 3
H66C H 0.4673 0.8385 0.1629 0.115 Uiso 0.60 1 calc PR H 3
C66B C 0.510(5) 0.839(5) 0.1314(19) 0.10(2) Uiso 0.40 1 d PD H 4
H66D H 0.4924 0.9072 0.1390 0.148 Uiso 0.40 1 calc PR H 4
H66E H 0.5826 0.8492 0.1280 0.148 Uiso 0.40 1 calc PR H 4
H66F H 0.4946 0.8085 0.1622 0.148 Uiso 0.40 1 calc PR H 4
O24 O 0.1551(7) 0.4204(7) -0.1175(4) 0.031(2) Uani 1 1 d . . .
H24C H 0.1486 0.3998 -0.0877 0.046 Uiso 0.70 1 d PR I 1
H24D H 0.1571 0.3986 -0.0879 0.046 Uiso 0.30 1 d PR I 2
C67A C 0.216(2) 0.3500(19) -0.1448(10) 0.044(5) Uiso 0.70 1 d P J 1
H67A H 0.2808 0.3628 -0.1201 0.053 Uiso 0.70 1 calc PR J 1
H67B H 0.1774 0.2757 -0.1511 0.053 Uiso 0.70 1 calc PR J 1
C67B C 0.161(4) 0.333(4) -0.163(2) 0.041(12) Uiso 0.30 1 d P J 2
H67C H 0.0931 0.3025 -0.1863 0.049 Uiso 0.30 1 calc PR J 2
H67D H 0.1795 0.2783 -0.1481 0.049 Uiso 0.30 1 calc PR J 2
C68 C 0.239(2) 0.367(2) -0.1983(11) 0.103(8) Uiso 1 1 d . . .
H68A H 0.2793 0.3194 -0.2156 0.154 Uiso 0.70 1 calc PR J 1
H68B H 0.2780 0.4404 -0.1921 0.154 Uiso 0.70 1 calc PR J 1
H68C H 0.1747 0.3535 -0.2231 0.154 Uiso 0.70 1 calc PR J 1
H68D H 0.2722 0.3105 -0.2123 0.154 Uiso 0.30 1 d PR J 2
H68E H 0.2905 0.4307 -0.1759 0.154 Uiso 0.30 1 d PR J 2
H68F H 0.2050 0.3827 -0.2299 0.154 Uiso 0.30 1 d PR J 2
O25 O 0.2228(9) 0.8592(10) 0.7380(5) 0.055(3) Uani 1 1 d . . .
H25C H 0.2678 0.8409 0.7173 0.083 Uiso 1 1 d R . .
C69 C 0.2848(16) 0.9581(15) 0.7789(8) 0.062(5) Uani 1 1 d . . .
H69A H 0.3562 0.9534 0.7861 0.075 Uiso 1 1 calc R . .
H69B H 0.2564 0.9682 0.8147 0.075 Uiso 1 1 calc R . .
C70 C 0.2835(17) 1.051(2) 0.7565(11) 0.093(8) Uani 1 1 d . . .
H70A H 0.2849 1.0303 0.7161 0.140 Uiso 1 1 calc R . .
H70B H 0.3438 1.1094 0.7747 0.140 Uiso 1 1 calc R . .
H70C H 0.2211 1.0743 0.7641 0.140 Uiso 1 1 calc R . .
O100 O 0.1229(8) 0.6919(10) 0.7805(4) 0.050(3) Uani 1 1 d . . .
H1WA H 0.1553 0.7434 0.7689 0.074 Uiso 1 1 d R . .
H1WB H 0.1669 0.6778 0.8025 0.074 Uiso 1 1 d R . .
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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O7 89.3(3) . .
O1 Mn1 O2 170.8(4) . .
O7 Mn1 O2 91.9(3) . .
O1 Mn1 N1 88.0(4) . .
O7 Mn1 N1 171.4(4) . .
O2 Mn1 N1 89.6(4) . .
O1 Mn1 O8 101.3(4) . .
O7 Mn1 O8 93.0(4) . .
O2 Mn1 O8 87.8(4) . .
N1 Mn1 O8 95.5(4) . .
O1 Mn1 O7 85.6(3) . 2_566
O7 Mn1 O7 83.1(3) . 2_566
O2 Mn1 O7 85.5(3) . 2_566
N1 Mn1 O7 88.6(3) . 2_566
O8 Mn1 O7 172.1(3) . 2_566
O1 Mn1 Mn1 86.4(3) . 2_566
O7 Mn1 Mn1 46.4(2) . 2_566
O2 Mn1 Mn1 87.8(2) . 2_566
N1 Mn1 Mn1 125.2(3) . 2_566
O8 Mn1 Mn1 139.0(3) . 2_566
O7 Mn1 Mn1 36.70(19) 2_566 2_566
O1 Mn2 O4 178.5(4) . .
O1 Mn2 O3 92.4(4) . .
O4 Mn2 O3 89.1(4) . .
O1 Mn2 N3 89.2(4) . .
O4 Mn2 N3 89.3(4) . .
O3 Mn2 N3 172.2(4) . .
O1 Mn2 O10 88.1(4) . .
O4 Mn2 O10 92.3(4) . .
O3 Mn2 O10 92.9(4) . .
N3 Mn2 O10 94.7(4) . .
O1 Mn2 O12 86.5(3) . .
O4 Mn2 O12 93.1(4) . .
O3 Mn2 O12 89.9(4) . .
N3 Mn2 O12 82.6(4) . .
O10 Mn2 O12 174.0(3) . .
O1 Mn3 O6 175.5(3) . .
O1 Mn3 O5 91.7(4) . .
O6 Mn3 O5 92.3(3) . .
O1 Mn3 N5 86.5(4) . .
O6 Mn3 N5 89.3(4) . .
O5 Mn3 N5 175.4(4) . .
O1 Mn3 O11 90.7(4) . .
O6 Mn3 O11 91.1(4) . .
O5 Mn3 O11 92.1(4) . .
N5 Mn3 O11 92.2(4) . .
O1 Mn3 O2 87.4(3) . 2_566
O6 Mn3 O2 90.4(3) . 2_566
O5 Mn3 O2 94.9(4) . 2_566
N5 Mn3 O2 80.8(3) . 2_566
O11 Mn3 O2 172.9(3) . 2_566
Mn2 O1 Mn1 119.6(4) . .
Mn2 O1 Mn3 119.1(4) . .
Mn1 O1 Mn3 121.1(4) . .
C1 O2 Mn1 117.6(7) . .
C1 O2 Mn3 115.6(7) . 2_566
Mn1 O2 Mn3 116.2(4) . 2_566
N1 O3 Mn2 113.3(6) . .
C8 O4 Mn2 124.5(8) . .
N3 O5 Mn3 113.5(6) . .
C15 O6 Mn3 117.7(7) . .
N5 O7 Mn1 111.7(6) . .
N5 O7 Mn1 112.0(5) . 2_566
Mn1 O7 Mn1 96.9(3) . 2_566
C22 O8 Mn1 141.0(9) . .
C29 O10 Mn2 127.4(11) . .
C29 O10 H10C 104.4 . .
Mn2 O10 H10C 126.7 . .
C31 O11 Mn3 133.6(13) . .
C31 O11 H11C 108.2 . .
Mn3 O11 H11C 107.9 . .
C33 O12 Mn2 119.1(12) . .
C33 O12 H12C 103.1 . .
Mn2 O12 H12C 102.2 . .
C7 N1 O3 112.4(9) . .
C7 N1 Mn1 128.0(8) . .
O3 N1 Mn1 118.6(6) . .
C7 N2 H2A 115.8 . .
C7 N2 H2B 125.4 . .
H2A N2 H2B 117.4 . .
C14 N3 O5 114.2(10) . .
C14 N3 Mn2 128.4(9) . .
O5 N3 Mn2 116.1(7) . .
C14 N4 H4A 132.1 . .
C14 N4 H4B 108.0 . .
H4A N4 H4B 115.5 . .
C21 N5 O7 115.1(9) . .
C21 N5 Mn3 128.9(8) . .
O7 N5 Mn3 115.4(7) . .
C21 N6 H6A 125.1 . .
C21 N6 H6B 118.6 . .
H6A N6 H6B 115.9 . .
O2 C1 C6 123.6(10) . .
O2 C1 C2 117.7(11) . .
C6 C1 C2 118.7(11) . .
C1 C2 C3 122.8(12) . .
C1 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 116.2(13) . .
C4 C3 H3 121.9 . .
C2 C3 H3 121.9 . .
C3 C4 C5 122.5(12) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C4 C5 C6 119.8(12) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C1 C6 C5 119.7(12) . .
C1 C6 C7 123.3(10) . .
C5 C6 C7 117.0(12) . .
N2 C7 N1 120.4(12) . .
N2 C7 C6 122.4(11) . .
N1 C7 C6 117.3(11) . .
O4 C8 C9 119.3(12) . .
O4 C8 C13 122.3(11) . .
C9 C8 C13 118.4(12) . .
C10 C9 C8 120.6(14) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C11 C10 C9 121.0(15) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 121.8(15) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C11 C12 C13 119.6(15) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C8 118.6(12) . .
C12 C13 C14 119.2(12) . .
C8 C13 C14 122.2(11) . .
N3 C14 N4 116.9(13) . .
N3 C14 C13 121.1(12) . .
N4 C14 C13 122.0(12) . .
O6 C15 C16 118.3(12) . .
O6 C15 C20 123.3(11) . .
C16 C15 C20 118.3(13) . .
C17 C16 C15 121.4(13) . .
C17 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C16 C17 C18 120.7(13) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.4(15) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 121.7(14) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C19 C20 C15 118.5(12) . .
C19 C20 C21 118.9(12) . .
C15 C20 C21 122.6(11) . .
N5 C21 N6 121.1(10) . .
N5 C21 C20 118.4(10) . .
N6 C21 C20 120.5(11) . .
O8 C22 O9 125.5(13) . .
O8 C22 C23 116.4(12) . .
O9 C22 C23 118.0(12) . .
C28 C23 C24 120.5(13) . .
C28 C23 C22 120.2(12) . .
C24 C23 C22 119.3(12) . .
C23 C24 C25 117.3(14) . .
C23 C24 H24 121.3 . .
C25 C24 H24 121.3 . .
C26 C25 C24 120.7(15) . .
C26 C25 H25 119.6 . .
C24 C25 H25 119.6 . .
C27 C26 C25 122.2(15) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C28 117.0(14) . .
C26 C27 H27 121.5 . .
C28 C27 H27 121.5 . .
C23 C28 C27 122.1(14) . .
C23 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
O10 C29 C30A 125(3) . .
O10 C29 C30B 115(3) . .
C30A C29 C30B 117(3) . .
O10 C29 H29A 106.1 . .
C30A C29 H29A 106.1 . .
O10 C29 H29B 106.1 . .
C30A C29 H29B 106.1 . .
C30B C29 H29B 71.6 . .
H29A C29 H29B 106.3 . .
O10 C29 H29C 108.3 . .
C30A C29 H29C 69.4 . .
C30B C29 H29C 109.7 . .
H29A C29 H29C 139.9 . .
O10 C29 H29D 108.3 . .
C30B C29 H29D 107.8 . .
H29A C29 H29D 80.0 . .
H29B C29 H29D 141.6 . .
H29C C29 H29D 107.5 . .
H29C C30A H29D 76.8 . .
C29 C30A H30A 109.5 . .
H29C C30A H30A 145.6 . .
H29D C30A H30A 72.9 . .
C29 C30A H30B 109.5 . .
H29C C30A H30B 81.8 . .
H29D C30A H30B 136.2 . .
C29 C30A H30C 109.5 . .
H29C C30A H30C 96.1 . .
H29D C30A H30C 110.4 . .
C29 C30B H30D 109.5 . .
C29 C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C29 C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
O11 C31 C32A 135(3) . .
O11 C31 C32B 135(3) . .
C32A C31 C32B 88(3) . .
O11 C31 H31A 103.5 . .
C32A C31 H31A 103.5 . .
O11 C31 H31B 103.5 . .
C32A C31 H31B 103.5 . .
C32B C31 H31B 70.7 . .
H31A C31 H31B 105.3 . .
O11 C31 H31C 102.7 . .
C32A C31 H31C 73.8 . .
C32B C31 H31C 101.9 . .
H31A C31 H31C 144.1 . .
O11 C31 H31D 104.3 . .
C32B C31 H31D 104.0 . .
H31A C31 H31D 90.5 . .
H31B C31 H31D 143.6 . .
H31C C31 H31D 106.3 . .
H31C C32A H31D 73.3 . .
C31 C32A H32A 109.5 . .
C31 C32A H32B 109.5 . .
C31 C32A H32C 109.5 . .
C31 C32B H32D 109.5 . .
C31 C32B H32E 109.5 . .
C31 C32B H32F 109.5 . .
O12 C33 C34 115(3) . .
O12 C33 H33A 108.5 . .
C34 C33 H33A 108.5 . .
O12 C33 H33B 108.5 . .
C34 C33 H33B 108.5 . .
H33A C33 H33B 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O13 Mn4 O19 89.4(3) . .
O13 Mn4 N7 87.6(4) . .
O19 Mn4 N7 172.2(4) . .
O13 Mn4 O14 169.2(4) . .
O19 Mn4 O14 92.8(3) . .
N7 Mn4 O14 88.9(4) . .
O13 Mn4 O20 102.9(4) . .
O19 Mn4 O20 90.1(4) . .
N7 Mn4 O20 97.5(4) . .
O14 Mn4 O20 87.7(4) . .
O13 Mn4 O19 84.1(3) . 2_565
O19 Mn4 O19 83.8(3) . 2_565
N7 Mn4 O19 88.7(4) . 2_565
O14 Mn4 O19 85.6(3) . 2_565
O20 Mn4 O19 170.7(3) . 2_565
O13 Mn4 Mn4 85.4(2) . 2_565
O19 Mn4 Mn4 46.5(2) . 2_565
N7 Mn4 Mn4 126.0(3) . 2_565
O14 Mn4 Mn4 88.5(2) . 2_565
O20 Mn4 Mn4 136.2(3) . 2_565
O19 Mn4 Mn4 37.33(19) 2_565 2_565
O13 Mn5 O15 91.7(4) . .
O13 Mn5 O16 178.4(4) . .
O15 Mn5 O16 89.7(4) . .
O13 Mn5 N9 87.9(4) . .
O15 Mn5 N9 172.5(4) . .
O16 Mn5 N9 90.5(4) . .
O13 Mn5 O22 89.0(3) . .
O15 Mn5 O22 91.8(4) . .
O16 Mn5 O22 91.6(4) . .
N9 Mn5 O22 95.7(4) . .
O13 Mn5 O24 84.7(3) . .
O15 Mn5 O24 90.0(4) . .
O16 Mn5 O24 94.6(4) . .
N9 Mn5 O24 82.5(4) . .
O22 Mn5 O24 173.6(3) . .
O13 Mn6 O17 91.4(3) . .
O13 Mn6 O18 174.8(3) . .
O17 Mn6 O18 93.8(3) . .
O13 Mn6 N11 86.1(4) . .
O17 Mn6 N11 175.4(4) . .
O18 Mn6 N11 88.7(4) . .
O13 Mn6 O23 90.0(4) . .
O17 Mn6 O23 92.8(4) . .
O18 Mn6 O23 90.3(4) . .
N11 Mn6 O23 91.1(4) . .
O13 Mn6 O14 87.8(3) . 2_565
O17 Mn6 O14 94.9(3) . 2_565
O18 Mn6 O14 91.2(3) . 2_565
N11 Mn6 O14 81.0(4) . 2_565
O23 Mn6 O14 172.0(3) . 2_565
Mn5 O13 Mn6 119.4(4) . .
Mn5 O13 Mn4 119.6(4) . .
Mn6 O13 Mn4 121.0(4) . .
C35 O14 Mn4 117.2(7) . .
C35 O14 Mn6 118.6(7) . 2_565
Mn4 O14 Mn6 116.2(3) . 2_565
N7 O15 Mn5 113.5(7) . .
C42 O16 Mn5 123.4(8) . .
N9 O17 Mn6 113.0(6) . .
C49 O18 Mn6 117.2(7) . .
N11 O19 Mn4 110.5(6) . .
N11 O19 Mn4 112.5(6) . 2_565
Mn4 O19 Mn4 96.2(3) . 2_565
C56 O20 Mn4 141.0(9) . .
C63 O22 Mn5 124.4(9) . .
C63 O22 H22C 103.5 . .
Mn5 O22 H22C 131.2 . .
C65 O23 Mn6 129.3(10) . .
C65 O23 H23C 102.5 . .
Mn6 O23 H23C 118.7 . .
C41 N7 O15 113.5(10) . .
C41 N7 Mn4 127.0(9) . .
O15 N7 Mn4 119.5(7) . .
C41 N8 H8A 121.9 . .
C41 N8 H8B 120.1 . .
H8A N8 H8B 117.3 . .
C48 N9 O17 114.4(10) . .
C48 N9 Mn5 126.7(9) . .
O17 N9 Mn5 117.4(7) . .
C48 N10 H10A 98.8 . .
C48 N10 H10B 125.1 . .
H10A N10 H10B 114.3 . .
C55 N11 O19 115.7(9) . .
C55 N11 Mn6 127.9(8) . .
O19 N11 Mn6 115.8(7) . .
C55 N12 H12A 131.3 . .
C55 N12 H12B 106.3 . .
H12A N12 H12B 117.2 . .
O14 C35 C40 124.5(11) . .
O14 C35 C36 117.7(12) . .
C40 C35 C36 117.8(12) . .
C37 C36 C35 121.6(13) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C38 C37 C36 117.9(13) . .
C38 C37 H37 121.0 . .
C36 C37 H37 121.0 . .
C37 C38 C39 121.5(13) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C38 C39 C40 119.5(13) . .
C38 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C35 C40 C39 121.6(12) . .
C35 C40 C41 122.4(11) . .
C39 C40 C41 115.8(12) . .
N8 C41 N7 119.2(12) . .
N8 C41 C40 122.5(11) . .
N7 C41 C40 118.3(11) . .
O16 C42 C43 118.9(12) . .
O16 C42 C47 122.3(11) . .
C43 C42 C47 118.8(12) . .
C44 C43 C42 121.3(14) . .
C44 C43 H43 119.3 . .
C42 C43 H43 119.3 . .
C45 C44 C43 120.9(14) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
C44 C45 C46 120.2(13) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C47 120.0(13) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C42 C47 C46 118.7(12) . .
C42 C47 C48 122.8(11) . .
C46 C47 C48 118.4(11) . .
N9 C48 N10 116.9(12) . .
N9 C48 C47 121.3(11) . .
N10 C48 C47 121.8(11) . .
O18 C49 C50 118.5(11) . .
O18 C49 C54 122.2(11) . .
C50 C49 C54 119.1(13) . .
C51 C50 C49 121.2(14) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 120.5(14) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
C53 C52 C51 118.1(14) . .
C53 C52 H52 120.9 . .
C51 C52 H52 120.9 . .
C54 C53 C52 122.9(14) . .
C54 C53 H53 118.6 . .
C52 C53 H53 118.6 . .
C53 C54 C49 118.0(13) . .
C53 C54 C55 118.8(12) . .
C49 C54 C55 123.1(12) . .
N11 C55 N12 120.3(11) . .
N11 C55 C54 118.5(11) . .
N12 C55 C54 121.2(12) . .
O20 C56 O21 125.6(13) . .
O20 C56 C57 116.9(12) . .
O21 C56 C57 117.4(12) . .
C62 C57 C58 120.5(14) . .
C62 C57 C56 120.9(13) . .
C58 C57 C56 118.5(13) . .
C59 C58 C57 117.3(17) . .
C59 C58 H58 121.4 . .
C57 C58 H58 121.4 . .
C60 C59 C58 121.8(17) . .
C60 C59 H59 119.1 . .
C58 C59 H59 119.1 . .
C59 C60 C61 119.6(16) . .
C59 C60 H60 120.2 . .
C61 C60 H60 120.2 . .
C62 C61 C60 118.2(17) . .
C62 C61 H61 120.9 . .
C60 C61 H61 120.9 . .
C57 C62 C61 122.6(16) . .
C57 C62 H62 118.7 . .
C61 C62 H62 118.7 . .
O22 C63 C64B 117(2) . .
O22 C63 C64A 102(2) . .
O22 C63 H63A 111.3 . .
C64B C63 H63A 115.3 . .
C64A C63 H63A 111.3 . .
O22 C63 H63B 111.3 . .
C64B C63 H63B 90.3 . .
C64A C63 H63B 111.3 . .
H63A C63 H63B 109.2 . .
O22 C63 H63C 109.0 . .
C64B C63 H63C 109.7 . .
C64A C63 H63C 102.8 . .
H63B C63 H63C 118.6 . .
O22 C63 H63D 108.8 . .
C64B C63 H63D 103.9 . .
C64A C63 H63D 125.4 . .
H63A C63 H63D 97.8 . .
H63C C63 H63D 107.7 . .
C63 C64A H64A 109.5 . .
C63 C64A H64B 109.5 . .
H64A C64A H64B 109.5 . .
C63 C64A H64C 109.5 . .
H64A C64A H64C 109.5 . .
H64B C64A H64C 109.5 . .
C63 C64B H64D 109.5 . .
C63 C64B H64E 109.5 . .
H64D C64B H64E 109.5 . .
C63 C64B H64F 109.5 . .
H64D C64B H64F 109.5 . .
H64E C64B H64F 109.5 . .
O23 C65 C66B 121(3) . .
O23 C65 C66A 103(2) . .
O23 C65 H65A 111.1 . .
C66B C65 H65A 114.8 . .
C66A C65 H65A 111.1 . .
O23 C65 H65B 111.1 . .
C66B C65 H65B 87.2 . .
C66A C65 H65B 111.1 . .
H65A C65 H65B 109.1 . .
O23 C65 H65C 107.7 . .
C66B C65 H65C 106.0 . .
C66A C65 H65C 97.2 . .
H65B C65 H65C 123.9 . .
O23 C65 H65D 107.1 . .
C66B C65 H65D 107.9 . .
C66A C65 H65D 132.7 . .
H65A C65 H65D 90.7 . .
H65C C65 H65D 106.9 . .
C65 C66A H66A 109.5 . .
C65 C66A H66B 109.5 . .
H66A C66A H66B 109.5 . .
C65 C66A H66C 109.5 . .
H66A C66A H66C 109.5 . .
H66B C66A H66C 109.5 . .
C65 C66B H66D 109.5 . .
C65 C66B H66E 109.5 . .
H66D C66B H66E 109.5 . .
C65 C66B H66F 109.5 . .
H66D C66B H66F 109.5 . .
H66E C66B H66F 109.5 . .
C67B O24 Mn5 141(2) . .
C67A O24 Mn5 125.0(11) . .
C67B O24 H24C 109.4 . .
C67A O24 H24C 98.9 . .
Mn5 O24 H24C 104.5 . .
C67B O24 H24D 106.0 . .
C67A O24 H24D 92.4 . .
Mn5 O24 H24D 104.9 . .
C68 C67A O24 111(2) . .
C68 C67A H67A 109.4 . .
O24 C67A H67A 109.4 . .
C68 C67A H67B 109.4 . .
O24 C67A H67B 109.4 . .
H67A C67A H67B 108.0 . .
O24 C67B C68 112(4) . .
O24 C67B H67C 109.3 . .
C68 C67B H67C 109.3 . .
O24 C67B H67D 109.3 . .
C68 C67B H67D 109.3 . .
H67C C67B H67D 108.0 . .
C67A C68 H68A 109.5 . .
C67B C68 H68A 119.9 . .
C67A C68 H68B 109.5 . .
C67B C68 H68B 123.9 . .
H68A C68 H68B 109.5 . .
C67A C68 H68C 109.5 . .
C67B C68 H68C 78.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67A C68 H68D 100.6 . .
C67B C68 H68D 109.5 . .
H68B C68 H68D 118.7 . .
H68C C68 H68D 108.7 . .
C67A C68 H68E 85.7 . .
C67B C68 H68E 109.5 . .
H68A C68 H68E 104.0 . .
H68C C68 H68E 135.1 . .
H68D C68 H68E 109.5 . .
C67A C68 H68F 138.5 . .
C67B C68 H68F 109.5 . .
H68A C68 H68F 104.0 . .
H68B C68 H68F 80.7 . .
H68D C68 H68F 109.5 . .
H68E C68 H68F 109.5 . .
C69 O25 H25C 101.6 . .
O25 C69 C70 109.9(16) . .
O25 C69 H69A 109.7 . .
C70 C69 H69A 109.7 . .
O25 C69 H69B 109.7 . .
C70 C69 H69B 109.7 . .
H69A C69 H69B 108.2 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
H1WA O100 H1WB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.882(8) .
Mn1 O7 1.921(8) .
Mn1 O2 1.941(8) .
Mn1 N1 1.958(10) .
Mn1 O8 2.137(9) .
Mn1 O7 2.328(8) 2_566
Mn1 Mn1 3.191(4) 2_566
Mn2 O1 1.870(8) .
Mn2 O4 1.879(8) .
Mn2 O3 1.893(9) .
Mn2 N3 1.972(10) .
Mn2 O10 2.227(9) .
Mn2 O12 2.408(9) .
Mn3 O1 1.891(8) .
Mn3 O6 1.900(8) .
Mn3 O5 1.903(8) .
Mn3 N5 1.945(10) .
Mn3 O11 2.241(10) .
Mn3 O2 2.426(8) 2_566
O2 C1 1.355(13) .
O2 Mn3 2.426(8) 2_566
O3 N1 1.398(12) .
O4 C8 1.348(15) .
O5 N3 1.411(13) .
O6 C15 1.381(16) .
O7 N5 1.423(12) .
O7 Mn1 2.328(8) 2_566
O8 C22 1.247(16) .
O9 C22 1.256(16) .
O10 C29 1.406(15) .
O10 H10C 0.8460 .
O11 C31 1.31(2) .
O11 H11C 0.8497 .
O12 C33 1.43(2) .
O12 H12C 0.8472 .
N1 C7 1.311(14) .
N2 C7 1.294(16) .
N2 H2A 0.8765 .
N2 H2B 0.8790 .
N3 C14 1.295(16) .
N4 C14 1.338(18) .
N4 H4A 0.8632 .
N4 H4B 0.9033 .
N5 C21 1.304(15) .
N6 C21 1.328(15) .
N6 H6A 0.8778 .
N6 H6B 0.8753 .
C1 C6 1.375(17) .
C1 C2 1.375(17) .
C2 C3 1.435(18) .
C2 H2 0.9300 .
C3 C4 1.351(19) .
C3 H3 0.9300 .
C4 C5 1.385(19) .
C4 H4 0.9300 .
C5 C6 1.407(16) .
C5 H5 0.9300 .
C6 C7 1.479(18) .
C8 C9 1.391(18) .
C8 C13 1.419(18) .
C9 C10 1.35(2) .
C9 H9 0.9300 .
C10 C11 1.33(2) .
C10 H10 0.9300 .
C11 C12 1.37(2) .
C11 H11 0.9300 .
C12 C13 1.392(18) .
C12 H12 0.9300 .
C13 C14 1.433(19) .
C15 C16 1.391(18) .
C15 C20 1.396(18) .
C16 C17 1.36(2) .
C16 H16 0.9300 .
C17 C18 1.36(2) .
C17 H17 0.9300 .
C18 C19 1.36(2) .
C18 H18 0.9300 .
C19 C20 1.396(18) .
C19 H19 0.9300 .
C20 C21 1.469(16) .
C22 C23 1.494(18) .
C23 C28 1.363(18) .
C23 C24 1.393(19) .
C24 C25 1.41(2) .
C24 H24 0.9300 .
C25 C26 1.37(2) .
C25 H25 0.9300 .
C26 C27 1.36(2) .
C26 H26 0.9300 .
C27 C28 1.400(19) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30A 1.504(19) .
C29 C30B 1.51(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C30A H29D 0.9556 .
C30A H30A 0.9600 .
C30A H30B 0.9600 .
C30A H30C 0.9600 .
C30B H30D 0.9600 .
C30B H30E 0.9600 .
C30B H30F 0.9600 .
C31 C32A 1.477(19) .
C31 C32B 1.49(2) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C32A H31D 0.9669 .
C32A H32A 0.9600 .
C32A H32B 0.9600 .
C32A H32C 0.9600 .
C32B H32D 0.9600 .
C32B H32E 0.9600 .
C32B H32F 0.9600 .
C33 C34 1.492(19) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
Mn4 O13 1.888(8) .
Mn4 O19 1.933(8) .
Mn4 N7 1.936(10) .
Mn4 O14 1.944(8) .
Mn4 O20 2.135(10) .
Mn4 O19 2.313(8) 2_565
Mn4 Mn4 3.170(4) 2_565
Mn5 O13 1.876(8) .
Mn5 O15 1.882(9) .
Mn5 O16 1.885(8) .
Mn5 N9 1.972(10) .
Mn5 O22 2.214(9) .
Mn5 O24 2.439(9) .
Mn6 O13 1.885(8) .
Mn6 O17 1.898(8) .
Mn6 O18 1.913(8) .
Mn6 N11 1.962(10) .
Mn6 O23 2.200(9) .
Mn6 O14 2.384(8) 2_565
O14 C35 1.347(14) .
O14 Mn6 2.384(8) 2_565
O15 N7 1.394(12) .
O16 C42 1.356(15) .
O17 N9 1.384(12) .
O18 C49 1.364(16) .
O19 N11 1.407(12) .
O19 Mn4 2.313(8) 2_565
O20 C56 1.233(16) .
O21 C56 1.258(16) .
O22 C63 1.415(17) .
O22 H22C 0.8606 .
O23 C65 1.425(19) .
O23 H23C 0.8440 .
N7 C41 1.323(15) .
N8 C41 1.297(17) .
N8 H8A 0.8771 .
N8 H8B 0.8761 .
N9 C48 1.310(15) .
N10 C48 1.345(16) .
N10 H10A 0.8821 .
N10 H10B 0.8590 .
N11 C55 1.310(15) .
N12 C55 1.337(16) .
N12 H12A 0.8766 .
N12 H12B 0.8780 .
C35 C40 1.367(18) .
C35 C36 1.417(17) .
C36 C37 1.403(19) .
C36 H36 0.9300 .
C37 C38 1.371(19) .
C37 H37 0.9300 .
C38 C39 1.388(19) .
C38 H38 0.9300 .
C39 C40 1.388(17) .
C39 H39 0.9300 .
C40 C41 1.487(18) .
C42 C43 1.382(18) .
C42 C47 1.397(17) .
C43 C44 1.36(2) .
C43 H43 0.9300 .
C44 C45 1.35(2) .
C44 H44 0.9300 .
C45 C46 1.381(19) .
C45 H45 0.9300 .
C46 C47 1.404(17) .
C46 H46 0.9300 .
C47 C48 1.450(17) .
C49 C50 1.398(18) .
C49 C54 1.406(17) .
C50 C51 1.36(2) .
C50 H50 0.9300 .
C51 C52 1.39(2) .
C51 H51 0.9300 .
C52 C53 1.38(2) .
C52 H52 0.9300 .
C53 C54 1.37(2) .
C53 H53 0.9300 .
C54 C55 1.446(18) .
C56 C57 1.507(17) .
C57 C62 1.328(19) .
C57 C58 1.42(2) .
C58 C59 1.39(2) .
C58 H58 0.9300 .
C59 C60 1.37(3) .
C59 H59 0.9300 .
C60 C61 1.40(3) .
C60 H60 0.9300 .
C61 C62 1.38(2) .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 C64B 1.505(19) .
C63 C64A 1.532(19) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 H63C 0.9700 .
C63 H63D 0.9700 .
C64A H64A 0.9600 .
C64A H64B 0.9600 .
C64A H64C 0.9600 .
C64B H64D 0.9600 .
C64B H64E 0.9600 .
C64B H64F 0.9600 .
C65 C66B 1.52(2) .
C65 C66A 1.537(19) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C65 H65C 0.9700 .
C65 H65D 0.9700 .
C66A H66A 0.9600 .
C66A H66B 0.9600 .
C66A H66C 0.9600 .
C66B H66D 0.9600 .
C66B H66E 0.9600 .
C66B H66F 0.9600 .
O24 C67B 1.41(5) .
O24 C67A 1.44(2) .
O24 H24C 0.8496 .
O24 H24D 0.8504 .
C67A C68 1.44(3) .
C67A H67A 0.9700 .
C67A H67B 0.9700 .
C67B C68 1.47(6) .
C67B H67C 0.9700 .
C67B H67D 0.9700 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C68 H68D 0.9600 .
C68 H68E 0.9600 .
C68 H68F 0.9600 .
O25 C69 1.45(2) .
O25 H25C 0.8496 .
C69 C70 1.49(3) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
O100 H1WA 0.8501 .
O100 H1WB 0.8499 .
