#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:01:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180244 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/30/7113048.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_7113048
loop_
_publ_author_name
'Tomsa, Adrian-Raul'
'Martínez-Lillo, José'
'Li, Yanling'
'Chamoreau, Lise-Marie'
'Boubekeur, Kamal'
'Farias, Fernanda'
'Novak, Miguel A.'
'Cremades, Eduard'
'Ruiz, Eliseo'
'Proust, Anna'
'Verdaguer, Michel'
'Gouzerh, Pierre'
_publ_section_title
;
 A new family of oxime-based hexanuclear manganese(III) single molecule
 magnets with high anisotropy energy barriers.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5106
_journal_page_last               5108
_journal_paper_doi               10.1039/c0cc00485e
_journal_volume                  46
_journal_year                    2010
_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                104.97(2)
_cell_angle_beta                 94.08(3)
_cell_angle_gamma                103.10(2)
_cell_formula_units_Z            2
_cell_length_a                   13.388(3)
_cell_length_b                   13.497(4)
_cell_length_c                   24.781(9)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      4.2
_cell_volume                     4173(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    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.660
_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    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.542
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0110(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1034
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.1522
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+240.1257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3916
_refine_ls_wR_factor_ref         0.4029
_reflns_number_gt                10016
_reflns_number_total             13144
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c0cc00485e.txt
_cod_data_source_block           jml240609
_cod_database_code               7113048
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 0.03191(16) 0.62548(18) 0.50562(10) 0.0212(6) Uani 1 1 d . . .
Mn2 Mn 0.25884(17) 0.70162(18) 0.58408(10) 0.0235(6) Uani 1 1 d . . .
Mn3 Mn 0.22228(17) 0.51677(18) 0.46321(10) 0.0234(6) Uani 1 1 d . . .
O1 O 0.1722(7) 0.6181(8) 0.5165(4) 0.023(2) Uani 1 1 d . . .
O2 O -0.1154(7) 0.6220(8) 0.5038(4) 0.022(2) Uani 1 1 d . . .
O3 O 0.1458(8) 0.7464(9) 0.6172(4) 0.029(3) Uani 1 1 d . . .
O4 O 0.3479(8) 0.7838(9) 0.6515(5) 0.031(3) Uani 1 1 d . . .
O5 O 0.3434(9) 0.5376(9) 0.5154(5) 0.033(3) Uani 1 1 d . . .
O6 O 0.2629(8) 0.4109(10) 0.4063(5) 0.032(3) Uani 1 1 d . . .
O7 O 0.0028(7) 0.4979(8) 0.4421(4) 0.021(2) Uani 1 1 d . . .
O8 O 0.0424(9) 0.7299(10) 0.4515(5) 0.038(3) Uani 1 1 d . . .
O9 O 0.2034(8) 0.8032(10) 0.4382(5) 0.036(3) Uani 1 1 d . . .
O10 O 0.2932(10) 0.8366(9) 0.5445(5) 0.036(3) Uani 1 1 d . B .
H10C H 0.2971 0.8265 0.5091 0.054 Uiso 1 1 d R . .
O11 O 0.3034(9) 0.6487(9) 0.4276(5) 0.035(3) Uani 1 1 d D D .
H11C H 0.2642 0.6555 0.4010 0.052 Uiso 1 1 d R . .
O12 O 0.2182(8) 0.5439(9) 0.6165(5) 0.033(3) Uani 1 1 d . . .
H12C H 0.1839 0.4904 0.5902 0.050 Uiso 1 1 d R . .
N1 N 0.0637(9) 0.7408(10) 0.5778(5) 0.021(3) Uani 1 1 d . . .
N2 N 0.0305(13) 0.8699(14) 0.6508(7) 0.052(5) Uani 1 1 d . . .
H2A H 0.0855 0.8695 0.6724 0.062 Uiso 1 1 calc R . .
H2B H -0.0085 0.9126 0.6639 0.062 Uiso 1 1 calc R . .
N3 N 0.3746(10) 0.6410(10) 0.5554(6) 0.025(3) Uani 1 1 d . . .
N4 N 0.5325(12) 0.6065(18) 0.5540(9) 0.079(8) Uani 1 1 d . . .
H4A H 0.5901 0.5993 0.5696 0.095 Uiso 1 1 d R . .
H4B H 0.5208 0.5900 0.5168 0.095 Uiso 1 1 d R . .
N5 N 0.0919(9) 0.4906(10) 0.4134(5) 0.022(3) Uani 1 1 d . . .
N6 N -0.0242(10) 0.4353(12) 0.3312(6) 0.034(3) Uani 1 1 d . . .
H6A H -0.0751 0.4467 0.3505 0.041 Uiso 1 1 calc R . .
H6B H -0.0361 0.4112 0.2941 0.041 Uiso 1 1 calc R . .
C1 C -0.1405(12) 0.7180(12) 0.5170(7) 0.025(3) Uani 1 1 d . . .
C2 C -0.2299(13) 0.7242(14) 0.4855(8) 0.039(4) Uani 1 1 d . . .
H2 H -0.2696 0.6630 0.4573 0.047 Uiso 1 1 calc R . .
C3 C -0.2629(13) 0.8235(13) 0.4954(8) 0.034(4) Uani 1 1 d . . .
H3 H -0.3235 0.8280 0.4748 0.041 Uiso 1 1 calc R . .
C4 C -0.2020(14) 0.9083(13) 0.5355(8) 0.038(4) Uani 1 1 d . . .
H4 H -0.2197 0.9742 0.5416 0.045 Uiso 1 1 calc R . .
C5 C -0.1130(12) 0.9041(13) 0.5688(8) 0.035(4) Uani 1 1 d . . .
H5 H -0.0737 0.9652 0.5971 0.042 Uiso 1 1 calc R . .
C6 C -0.0844(12) 0.8077(12) 0.5591(8) 0.032(4) Uani 1 1 d . . .
C7 C 0.0061(12) 0.8052(12) 0.5979(7) 0.028(4) Uani 1 1 d . . .
C8 C 0.4528(12) 0.8273(13) 0.6542(7) 0.029(4) Uani 1 1 d . . .
C9 C 0.4993(14) 0.9242(16) 0.6941(9) 0.047(5) Uani 1 1 d . . .
H9 H 0.4585 0.9582 0.7188 0.057 Uiso 1 1 calc R . .
C10 C 0.6043(15) 0.9719(17) 0.6984(10) 0.053(6) Uani 1 1 d . . .
H10 H 0.6349 1.0384 0.7252 0.064 Uiso 1 1 calc R . .
C11 C 0.6629(16) 0.9210(18) 0.6631(10) 0.058(6) Uani 1 1 d . . .
H11 H 0.7347 0.9533 0.6663 0.070 Uiso 1 1 calc R . .
C12 C 0.6217(13) 0.8247(16) 0.6231(8) 0.041(4) Uani 1 1 d . . .
H12 H 0.6653 0.7914 0.6000 0.049 Uiso 1 1 calc R . .
C13 C 0.5155(12) 0.7759(14) 0.6167(7) 0.031(4) Uani 1 1 d . . .
C14 C 0.4719(12) 0.6727(14) 0.5749(7) 0.031(4) Uani 1 1 d . . .
C15 C 0.2484(12) 0.4135(13) 0.3508(7) 0.029(4) Uani 1 1 d . . .
C16 C 0.3227(13) 0.3907(14) 0.3163(8) 0.038(4) Uani 1 1 d . . .
H16 H 0.3816 0.3735 0.3314 0.046 Uiso 1 1 calc R . .
C17 C 0.3135(15) 0.3922(19) 0.2619(9) 0.055(6) Uani 1 1 d . . .
H17 H 0.3674 0.3793 0.2402 0.066 Uiso 1 1 calc R . .
C18 C 0.2243(15) 0.4128(17) 0.2366(9) 0.049(5) Uani 1 1 d . . .
H18 H 0.2177 0.4140 0.1984 0.059 Uiso 1 1 calc R . .
C19 C 0.1491(14) 0.4305(15) 0.2690(8) 0.039(4) Uani 1 1 d . . .
H19 H 0.0880 0.4414 0.2522 0.046 Uiso 1 1 calc R . .
C20 C 0.1574(12) 0.4333(13) 0.3259(7) 0.030(4) Uani 1 1 d . . .
C21 C 0.0721(11) 0.4547(12) 0.3582(7) 0.023(3) Uani 1 1 d . . .
C22 C 0.1042(13) 0.7747(13) 0.4251(8) 0.034(4) Uani 1 1 d . . .
C23 C 0.0610(13) 0.8059(12) 0.3766(7) 0.029(4) Uani 1 1 d . . .
C24 C -0.0477(15) 0.8046(15) 0.3713(8) 0.042(5) Uani 1 1 d . . .
H24 H -0.0909 0.7850 0.3976 0.051 Uiso 1 1 calc R . .
C25 C -0.0868(16) 0.8346(17) 0.3240(9) 0.053(5) Uani 1 1 d . . .
H25 H -0.1575 0.8359 0.3190 0.063 Uiso 1 1 calc R . .
C26 C -0.0232(16) 0.8615(15) 0.2857(9) 0.045(5) Uani 1 1 d . . .
H26 H -0.0519 0.8798 0.2546 0.055 Uiso 1 1 calc R . .
C27 C 0.0826(16) 0.8629(14) 0.2911(8) 0.043(5) Uani 1 1 d . . .
H27 H 0.1257 0.8817 0.2646 0.051 Uiso 1 1 calc R . .
C28 C 0.1213(15) 0.8348(14) 0.3383(8) 0.036(4) Uani 1 1 d . . .
H28 H 0.1926 0.8362 0.3435 0.043 Uiso 1 1 calc R . .
C29 C 0.319(3) 0.9461(17) 0.5718(13) 0.088(10) Uani 1 1 d DU . .
H29A H 0.3562 0.9822 0.5464 0.105 Uiso 0.50 1 calc PR A 1
H29B H 0.3686 0.9586 0.6057 0.105 Uiso 0.50 1 calc PR A 1
H29C H 0.3094 0.9535 0.6110 0.105 Uiso 0.50 1 d PR A 2
H29D H 0.2664 0.9743 0.5561 0.105 Uiso 0.50 1 d PR A 2
C30A C 0.236(5) 1.003(5) 0.591(3) 0.14(4) Uani 0.50 1 d PD B 1
H30A H 0.2689 1.0772 0.6118 0.213 Uiso 0.50 1 calc PR B 1
H30B H 0.1947 0.9681 0.6147 0.213 Uiso 0.50 1 calc PR B 1
H30C H 0.1904 1.0018 0.5574 0.213 Uiso 0.50 1 calc PR B 1
C30B C 0.423(4) 1.017(4) 0.569(4) 0.12(2) Uani 0.50 1 d PDU B 2
H30D H 0.4783 0.9862 0.5784 0.185 Uiso 0.50 1 calc PR B 2
H30E H 0.4319 1.0876 0.5952 0.185 Uiso 0.50 1 calc PR B 2
H30F H 0.4246 1.0240 0.5302 0.185 Uiso 0.50 1 calc PR B 2
C31 C 0.3985(19) 0.688(2) 0.4239(17) 0.107(13) Uani 1 1 d D . .
H31A H 0.4093 0.6306 0.3926 0.128 Uiso 0.50 1 calc PR C 1
H31B H 0.4319 0.6769 0.4580 0.128 Uiso 0.50 1 calc PR C 1
H31C H 0.4299 0.7274 0.4622 0.128 Uiso 0.50 1 d PR C 2
H31D H 0.3974 0.7396 0.4031 0.128 Uiso 0.50 1 d PR C 2
C32A C 0.479(4) 0.777(4) 0.418(3) 0.11(2) Uiso 0.50 1 d PD D 1
H32A H 0.4494 0.8375 0.4182 0.161 Uiso 0.50 1 calc PR D 1
H32B H 0.5062 0.7558 0.3821 0.161 Uiso 0.50 1 calc PR D 1
H32C H 0.5355 0.7982 0.4492 0.161 Uiso 0.50 1 calc PR D 1
C32B C 0.480(4) 0.635(4) 0.401(2) 0.076(15) Uiso 0.50 1 d PD D 2
H32D H 0.4950 0.5897 0.4236 0.114 Uiso 0.50 1 calc PR D 2
H32E H 0.5432 0.6892 0.4014 0.114 Uiso 0.50 1 calc PR D 2
H32F H 0.4547 0.5918 0.3616 0.114 Uiso 0.50 1 calc PR D 2
C33 C 0.299(3) 0.516(2) 0.6463(12) 0.095(10) Uani 1 1 d DU . .
H33A H 0.3363 0.4771 0.6185 0.114 Uiso 1 1 calc R . .
H33B H 0.3492 0.5817 0.6694 0.114 Uiso 1 1 calc R . .
C34 C 0.261(4) 0.449(4) 0.6840(19) 0.163(18) Uani 1 1 d DU . .
H34A H 0.3194 0.4328 0.7030 0.245 Uiso 1 1 calc R . .
H34B H 0.2125 0.3821 0.6614 0.245 Uiso 1 1 calc R . .
H34C H 0.2248 0.4868 0.7123 0.245 Uiso 1 1 calc R . .
Mn4 Mn 0.02884(17) 0.61989(18) -0.00396(10) 0.0218(6) Uani 1 1 d . . .
Mn5 Mn 0.21604(17) 0.61546(19) -0.08223(10) 0.0236(6) Uani 1 1 d . . .
Mn6 Mn 0.23997(17) 0.55343(19) 0.03673(10) 0.0222(6) Uani 1 1 d . . .
O13 O 0.1633(7) 0.5987(8) -0.0153(4) 0.023(2) Uani 1 1 d . . .
O14 O -0.1184(8) 0.6193(8) -0.0035(5) 0.024(2) Uani 1 1 d . . .
O15 O 0.0872(9) 0.6288(9) -0.1142(5) 0.031(3) Uani 1 1 d . . .
O16 O 0.2735(8) 0.6317(10) -0.1486(5) 0.033(3) Uani 1 1 d . . .
O17 O 0.3342(8) 0.5193(9) -0.0164(5) 0.028(3) Uani 1 1 d . . .
O18 O 0.3104(8) 0.5131(9) 0.0949(4) 0.028(3) Uani 1 1 d . . .
O19 O 0.0309(7) 0.5573(8) 0.0591(4) 0.023(2) Uani 1 1 d . . .
O20 O 0.0662(9) 0.7769(10) 0.0550(6) 0.041(3) Uani 1 1 d . . .
O21 O 0.2311(9) 0.8679(10) 0.0653(5) 0.038(3) Uani 1 1 d . . .
O22 O 0.2687(9) 0.7906(9) -0.0408(5) 0.032(3) Uani 1 1 d . . .
H22A H 0.2971 0.8177 -0.0067 0.048 Uiso 1 1 d R . .
O23 O 0.3364(8) 0.7208(9) 0.0730(5) 0.034(3) Uani 1 1 d D F .
H23A H 0.3132 0.7634 0.0974 0.050 Uiso 1 1 d R . .
O24 O 0.1563(8) 0.4201(9) -0.1170(5) 0.033(3) Uani 1 1 d . . .
H24A H 0.1358 0.3979 -0.0895 0.049 Uiso 1 1 d R . .
N7 N 0.0233(9) 0.6628(10) -0.0737(5) 0.022(3) Uani 1 1 d . . .
N8 N -0.0246(14) 0.7458(16) -0.1372(7) 0.057(5) Uani 1 1 d . . .
H8A H 0.0206 0.7239 -0.1583 0.068 Uiso 1 1 calc R . .
H8B H -0.0629 0.7842 -0.1479 0.068 Uiso 1 1 calc R . .
N9 N 0.3429(9) 0.5813(10) -0.0542(5) 0.024(3) Uani 1 1 d . . .
N10 N 0.5026(12) 0.5473(17) -0.0553(7) 0.057(5) Uani 1 1 d . . .
H10A H 0.5593 0.5406 -0.0692 0.069 Uiso 1 1 d R . .
H10B H 0.5111 0.5792 -0.0188 0.069 Uiso 1 1 d R . .
N11 N 0.1346(9) 0.5815(10) 0.0869(5) 0.021(3) Uani 1 1 d . . .
N12 N 0.0619(11) 0.6121(13) 0.1699(6) 0.043(4) Uani 1 1 d . . .
H12A H 0.0007 0.6030 0.1512 0.052 Uiso 1 1 calc R . .
H12B H 0.0697 0.6268 0.2070 0.052 Uiso 1 1 calc R . .
C35 C -0.1487(11) 0.7037(13) -0.0127(6) 0.025(4) Uani 1 1 d . . .
C36 C -0.2248(13) 0.7395(15) 0.0171(8) 0.038(4) Uani 1 1 d . . .
H36 H -0.2534 0.7040 0.0431 0.045 Uiso 1 1 calc R . .
C37 C -0.2628(14) 0.8318(14) 0.0092(7) 0.036(4) Uani 1 1 d . . .
H37 H -0.3174 0.8533 0.0277 0.044 Uiso 1 1 calc R . .
C38 C -0.2145(14) 0.8824(15) -0.0256(8) 0.041(4) Uiso 1 1 d . . .
H38 H -0.2315 0.9455 -0.0287 0.049 Uiso 1 1 calc R . .
C39 C -0.1402(12) 0.8470(15) -0.0577(9) 0.038(4) Uani 1 1 d . . .
H39 H -0.1119 0.8824 -0.0839 0.046 Uiso 1 1 calc R . .
C40 C -0.1084(12) 0.7578(13) -0.0503(7) 0.030(4) Uani 1 1 d . . .
C41 C -0.0349(12) 0.7210(13) -0.0895(8) 0.031(4) Uani 1 1 d . . .
C42 C 0.3772(13) 0.6716(13) -0.1492(7) 0.029(4) Uani 1 1 d . . .
C43 C 0.4063(15) 0.7328(17) -0.1861(8) 0.044(5) Uani 1 1 d . . .
H43 H 0.3539 0.7420 -0.2109 0.052 Uiso 1 1 calc R . .
C44 C 0.5073(16) 0.7798(18) -0.1875(10) 0.052(6) Uani 1 1 d . . .
H44 H 0.5245 0.8229 -0.2120 0.062 Uiso 1 1 calc R . .
C45 C 0.5839(15) 0.7641(17) -0.1533(9) 0.046(5) Uani 1 1 d . . .
H45 H 0.6544 0.7953 -0.1548 0.056 Uiso 1 1 calc R . .
C46 C 0.5591(13) 0.7025(16) -0.1162(8) 0.041(5) Uani 1 1 d . . .
H46 H 0.6129 0.6920 -0.0928 0.049 Uiso 1 1 calc R . .
C47 C 0.4550(12) 0.6560(13) -0.1132(7) 0.028(4) Uani 1 1 d . . .
C48 C 0.4342(12) 0.5939(14) -0.0737(7) 0.028(4) Uani 1 1 d . . .
C49 C 0.3250(12) 0.5756(13) 0.1485(7) 0.030(4) Uani 1 1 d . . .
C50 C 0.4196(14) 0.5913(17) 0.1830(8) 0.044(5) Uani 1 1 d . . .
H50 H 0.4705 0.5576 0.1678 0.053 Uiso 1 1 calc R . .
C51 C 0.4393(14) 0.6539(19) 0.2378(8) 0.049(5) Uani 1 1 d . . .
H51 H 0.5034 0.6624 0.2598 0.059 Uiso 1 1 calc R . .
C52 C 0.3650(17) 0.707(2) 0.2625(9) 0.066(7) Uani 1 1 d . . .
H52 H 0.3797 0.7534 0.2996 0.079 Uiso 1 1 calc R . .
C53 C 0.2702(15) 0.6857(18) 0.2293(8) 0.049(5) Uani 1 1 d . . .
H53 H 0.2185 0.7174 0.2451 0.059 Uiso 1 1 calc R . .
C54 C 0.2474(12) 0.6201(13) 0.1736(7) 0.029(4) Uani 1 1 d . . .
C55 C 0.1443(12) 0.6033(13) 0.1418(7) 0.028(4) Uani 1 1 d . . .
C56 C 0.1419(14) 0.8535(13) 0.0791(7) 0.033(4) Uani 1 1 d . . .
C57 C 0.1230(13) 0.9372(12) 0.1290(7) 0.029(4) Uani 1 1 d . . .
C58 C 0.0209(16) 0.9450(16) 0.1359(9) 0.048(5) Uani 1 1 d . . .
H58 H -0.0360 0.8966 0.1102 0.057 Uiso 1 1 calc R . .
C59 C 0.0038(19) 1.0236(18) 0.1803(10) 0.057(6) Uani 1 1 d . . .
H59 H -0.0649 1.0278 0.1853 0.068 Uiso 1 1 calc R . .
C60 C 0.086(2) 1.0958(18) 0.2173(10) 0.063(7) Uani 1 1 d . . .
H60 H 0.0748 1.1497 0.2475 0.075 Uiso 1 1 calc R . .
C61 C 0.1881(17) 1.0883(15) 0.2095(8) 0.045(5) Uani 1 1 d . . .
H61 H 0.2459 1.1372 0.2342 0.054 Uiso 1 1 calc R . .
C62 C 0.2017(14) 1.0100(15) 0.1660(7) 0.038(4) Uani 1 1 d . . .
H62 H 0.2705 1.0059 0.1611 0.045 Uiso 1 1 calc R . .
C63 C 0.279(2) 0.8731(16) -0.0690(10) 0.057(6) Uani 1 1 d . . .
H63A H 0.2261 0.9129 -0.0591 0.068 Uiso 1 1 calc R . .
H63B H 0.2673 0.8406 -0.1103 0.068 Uiso 1 1 calc R . .
C64 C 0.384(3) 0.947(3) -0.0523(18) 0.115(14) Uani 1 1 d . . .
H64A H 0.3894 1.0022 -0.0718 0.173 Uiso 1 1 calc R . .
H64B H 0.4362 0.9078 -0.0625 0.173 Uiso 1 1 calc R . .
H64C H 0.3951 0.9800 -0.0114 0.173 Uiso 1 1 calc R . .
C65 C 0.4462(15) 0.763(2) 0.0761(12) 0.073(8) Uani 1 1 d . . .
H65A H 0.4619 0.7898 0.0434 0.087 Uiso 0.50 1 calc PR E 1
H65B H 0.4831 0.7068 0.0764 0.087 Uiso 0.50 1 calc PR E 1
H65C H 0.4722 0.7280 0.1018 0.087 Uiso 0.50 1 d PR E 2
H65D H 0.4577 0.7236 0.0393 0.087 Uiso 0.50 1 d PR E 2
C66A C 0.480(3) 0.855(3) 0.1327(16) 0.039(9) Uiso 0.50 1 d P F 1
H66A H 0.5546 0.8689 0.1443 0.058 Uiso 0.50 1 calc PR F 1
H66B H 0.4423 0.8346 0.1622 0.058 Uiso 0.50 1 calc PR F 1
H66C H 0.4642 0.9194 0.1270 0.058 Uiso 0.50 1 calc PR F 1
C66B C 0.514(3) 0.849(4) 0.091(2) 0.070(14) Uiso 0.50 1 d PD F 2
H66D H 0.5639 0.8479 0.0633 0.106 Uiso 0.50 1 calc PR F 2
H66E H 0.5503 0.8584 0.1281 0.106 Uiso 0.50 1 calc PR F 2
H66F H 0.4815 0.9071 0.0916 0.106 Uiso 0.50 1 calc PR F 2
C67 C 0.205(3) 0.350(2) -0.1486(12) 0.094(11) Uani 1 1 d . . .
H67A H 0.1564 0.2782 -0.1594 0.113 Uiso 1 1 calc R . .
H67B H 0.2655 0.3472 -0.1241 0.113 Uiso 1 1 calc R . .
C68 C 0.239(3) 0.371(2) -0.1979(14) 0.110(13) Uani 1 1 d . . .
H68A H 0.2717 0.3159 -0.2168 0.165 Uiso 1 1 calc R . .
H68B H 0.2891 0.4403 -0.1880 0.165 Uiso 1 1 calc R . .
H68C H 0.1796 0.3714 -0.2233 0.165 Uiso 1 1 calc R . .
O25 O 0.2223(12) 0.8589(13) 0.7379(6) 0.062(4) Uani 1 1 d . . .
H25A H 0.2556 0.8440 0.7102 0.094 Uiso 1 1 d R . .
C69 C 0.2840(19) 0.9574(19) 0.7799(11) 0.062(6) Uani 1 1 d . . .
H69A H 0.3563 0.9528 0.7869 0.075 Uiso 1 1 calc R . .
H69B H 0.2549 0.9658 0.8159 0.075 Uiso 1 1 calc R . .
C70 C 0.282(2) 1.053(2) 0.7580(13) 0.094(11) Uani 1 1 d . . .
H70A H 0.2808 1.0326 0.7170 0.140 Uiso 1 1 calc R . .
H70B H 0.3447 1.1101 0.7755 0.140 Uiso 1 1 calc R . .
H70C H 0.2208 1.0777 0.7676 0.140 Uiso 1 1 calc R . .
O1W O 0.1228(11) 0.6916(14) 0.7803(6) 0.060(4) Uani 1 1 d . . .
H1WA H 0.1527 0.7473 0.7720 0.090 Uiso 1 1 d R . .
H1WB H 0.1662 0.6785 0.8024 0.090 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 89.5(4) . .
O1 Mn1 O2 170.9(5) . .
O7 Mn1 O2 91.7(4) . .
O1 Mn1 N1 87.5(5) . .
O7 Mn1 N1 171.1(5) . .
O2 Mn1 N1 90.0(5) . .
O1 Mn1 O8 101.0(5) . .
O7 Mn1 O8 93.2(5) . .
O2 Mn1 O8 87.9(4) . .
N1 Mn1 O8 95.6(5) . .
O1 Mn1 O7 85.8(4) . 2_566
O7 Mn1 O7 82.9(4) . 2_566
O2 Mn1 O7 85.4(4) . 2_566
N1 Mn1 O7 88.5(4) . 2_566
O8 Mn1 O7 172.2(4) . 2_566
O1 Mn1 Mn1 86.6(3) . 2_566
O7 Mn1 Mn1 46.1(3) . 2_566
O2 Mn1 Mn1 87.7(3) . 2_566
N1 Mn1 Mn1 125.3(4) . 2_566
O8 Mn1 Mn1 138.9(4) . 2_566
O7 Mn1 Mn1 36.8(3) 2_566 2_566
O1 Mn2 O4 178.8(5) . .
O1 Mn2 O3 92.2(4) . .
O4 Mn2 O3 88.9(5) . .
O1 Mn2 N3 89.1(5) . .
O4 Mn2 N3 89.7(5) . .
O3 Mn2 N3 172.5(5) . .
O1 Mn2 O10 88.3(5) . .
O4 Mn2 O10 92.0(5) . .
O3 Mn2 O10 92.7(5) . .
N3 Mn2 O10 94.8(5) . .
O1 Mn2 O12 86.2(4) . .
O4 Mn2 O12 93.4(5) . .
O3 Mn2 O12 90.2(4) . .
N3 Mn2 O12 82.5(5) . .
O10 Mn2 O12 173.9(4) . .
O1 Mn3 O5 91.5(4) . .
O1 Mn3 O6 175.8(4) . .
O5 Mn3 O6 92.5(4) . .
O1 Mn3 N5 86.9(4) . .
O5 Mn3 N5 175.8(5) . .
O6 Mn3 N5 89.0(5) . .
O1 Mn3 O11 89.6(4) . .
O5 Mn3 O11 91.7(5) . .
O6 Mn3 O11 91.4(5) . .
N5 Mn3 O11 92.1(5) . .
O1 Mn3 O2 88.0(4) . 2_566
O5 Mn3 O2 95.0(5) . 2_566
O6 Mn3 O2 90.5(5) . 2_566
N5 Mn3 O2 81.1(4) . 2_566
O11 Mn3 O2 172.9(4) . 2_566
Mn2 O1 Mn1 119.7(5) . .
Mn2 O1 Mn3 119.4(5) . .
Mn1 O1 Mn3 120.6(5) . .
C1 O2 Mn1 117.0(9) . .
C1 O2 Mn3 115.9(9) . 2_566
Mn1 O2 Mn3 116.3(5) . 2_566
N1 O3 Mn2 113.6(8) . .
C8 O4 Mn2 124.3(10) . .
N3 O5 Mn3 113.9(8) . .
C15 O6 Mn3 117.9(10) . .
N5 O7 Mn1 111.7(7) . .
N5 O7 Mn1 112.2(7) . 2_566
Mn1 O7 Mn1 97.1(4) . 2_566
C22 O8 Mn1 141.2(12) . .
C29 O10 Mn2 127.8(15) . .
C29 O10 H10C 109.7 . .
Mn2 O10 H10C 122.3 . .
C31 O11 Mn3 133.5(16) . .
C31 O11 H11C 110.2 . .
Mn3 O11 H11C 111.3 . .
C33 O12 Mn2 119.8(14) . .
C33 O12 H12C 110.1 . .
Mn2 O12 H12C 111.1 . .
C7 N1 O3 112.8(12) . .
C7 N1 Mn1 127.3(10) . .
O3 N1 Mn1 118.9(9) . .
C7 N2 H2A 120.0 . .
C7 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C14 N3 O5 114.8(12) . .
C14 N3 Mn2 128.5(11) . .
O5 N3 Mn2 115.4(9) . .
C14 N4 H4A 130.0 . .
C14 N4 H4B 107.6 . .
H4A N4 H4B 118.1 . .
C21 N5 O7 115.3(12) . .
C21 N5 Mn3 129.3(10) . .
O7 N5 Mn3 114.8(8) . .
C21 N6 H6A 120.0 . .
C21 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
O2 C1 C6 124.4(14) . .
O2 C1 C2 116.8(14) . .
C6 C1 C2 118.7(15) . .
C1 C2 C3 121.3(16) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 116.4(16) . .
C4 C3 H3 121.8 . .
C2 C3 H3 121.8 . .
C3 C4 C5 123.6(15) . .
C3 C4 H4 118.2 . .
C5 C4 H4 118.2 . .
C6 C5 C4 118.7(15) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C1 C6 C5 121.1(15) . .
C1 C6 C7 122.1(14) . .
C5 C6 C7 116.8(15) . .
N1 C7 N2 120.7(15) . .
N1 C7 C6 118.0(14) . .
N2 C7 C6 121.2(14) . .
O4 C8 C9 119.0(16) . .
O4 C8 C13 122.0(14) . .
C9 C8 C13 119.0(15) . .
C10 C9 C8 121.4(19) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C11 C10 C9 119(2) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 122.7(19) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 119.9(19) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C8 118.2(16) . .
C12 C13 C14 120.0(15) . .
C8 C13 C14 121.7(14) . .
N3 C14 N4 116.8(16) . .
N3 C14 C13 121.3(14) . .
N4 C14 C13 121.8(15) . .
O6 C15 C16 119.0(15) . .
O6 C15 C20 123.1(14) . .
C16 C15 C20 117.8(16) . .
C17 C16 C15 122.0(18) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 120.9(18) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 117.7(19) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
C18 C19 C20 123.0(19) . .
C18 C19 H19 118.5 . .
C20 C19 H19 118.5 . .
C19 C20 C15 118.4(15) . .
C19 C20 C21 119.3(15) . .
C15 C20 C21 122.4(15) . .
N5 C21 N6 121.1(14) . .
N5 C21 C20 118.7(14) . .
N6 C21 C20 120.1(14) . .
O8 C22 O9 125.4(17) . .
O8 C22 C23 117.9(15) . .
O9 C22 C23 116.6(16) . .
C28 C23 C24 120.6(16) . .
C28 C23 C22 121.6(16) . .
C24 C23 C22 117.9(15) . .
C25 C24 C23 116.4(18) . .
C25 C24 H24 121.8 . .
C23 C24 H24 121.8 . .
C26 C25 C24 121.0(19) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C27 122.5(18) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C28 116.4(19) . .
C26 C27 H27 121.8 . .
C28 C27 H27 121.8 . .
C23 C28 C27 123.2(18) . .
C23 C28 H28 118.4 . .
C27 C28 H28 118.4 . .
O10 C29 C30B 121(4) . .
O10 C29 C30A 122(4) . .
C30B C29 C30A 115(4) . .
O10 C29 H29A 106.9 . .
C30A C29 H29A 106.9 . .
O10 C29 H29B 106.9 . .
C30B C29 H29B 68.8 . .
C30A C29 H29B 106.9 . .
H29A C29 H29B 106.7 . .
O10 C29 H29C 106.7 . .
C30B C29 H29C 109.4 . .
C30A C29 H29C 66.6 . .
H29A C29 H29C 143.1 . .
H29B C29 H29C 48.3 . .
O10 C29 H29D 106.7 . .
C30B C29 H29D 106.0 . .
H29A C29 H29D 77.7 . .
H29B C29 H29D 142.9 . .
H29C C29 H29D 106.5 . .
H29C C30A H29D 76.5 . .
C29 C30A H30A 109.5 . .
H29C C30A H30A 98.7 . .
H29D C30A H30A 115.8 . .
C29 C30A H30B 109.5 . .
H29D C30A H30B 131.3 . .
H30A C30A H30B 109.5 . .
C29 C30A H30C 109.5 . .
H29C C30A H30C 144.3 . .
H29D C30A H30C 71.7 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
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 149(4) . .
O11 C31 C32B 131(3) . .
C32A C31 C32B 77(4) . .
O11 C31 H31A 99.5 . .
C32A C31 H31A 99.5 . .
O11 C31 H31B 99.5 . .
C32A C31 H31B 99.5 . .
C32B C31 H31B 78.3 . .
H31A C31 H31B 104.0 . .
O11 C31 H31C 105.2 . .
C32A C31 H31C 75.2 . .
C32B C31 H31C 103.3 . .
H31A C31 H31C 138.7 . .
O11 C31 H31D 105.4 . .
C32A C31 H31D 47.7 . .
C32B C31 H31D 103.6 . .
H31A C31 H31D 97.5 . .
H31B C31 H31D 143.7 . .
H31C C31 H31D 107.0 . .
H31C C32A H31D 70.2 . .
C31 C32A H32A 109.5 . .
H31C C32A H32A 105.8 . .
H31D C32A H32A 76.8 . .
C31 C32A H32B 109.5 . .
H31C C32A H32B 139.2 . .
H31D C32A H32B 98.5 . .
C31 C32A H32C 109.5 . .
H31C C32A H32C 76.4 . .
H31D C32A H32C 146.4 . .
C31 C32B H32D 109.5 . .
C31 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C31 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C34 C33 O12 114(3) . .
C34 C33 H33A 108.8 . .
O12 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
O12 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
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 89.2(4) . .
O13 Mn4 N7 88.8(5) . .
O19 Mn4 N7 172.2(5) . .
O13 Mn4 O14 170.0(5) . .
O19 Mn4 O14 92.7(4) . .
N7 Mn4 O14 88.1(5) . .
O13 Mn4 O20 102.0(5) . .
O19 Mn4 O20 90.1(5) . .
N7 Mn4 O20 97.6(5) . .
O14 Mn4 O20 87.8(5) . .
O13 Mn4 O19 84.4(4) . 2_565
O19 Mn4 O19 84.0(4) . 2_565
N7 Mn4 O19 88.4(5) . 2_565
O14 Mn4 O19 86.0(4) . 2_565
O20 Mn4 O19 171.2(5) . 2_565
O13 Mn4 Mn4 85.4(3) . 2_565
O19 Mn4 Mn4 46.6(3) . 2_565
N7 Mn4 Mn4 125.7(4) . 2_565
O14 Mn4 Mn4 88.7(3) . 2_565
O20 Mn4 Mn4 136.3(4) . 2_565
O19 Mn4 Mn4 37.4(3) 2_565 2_565
O13 Mn5 O16 178.1(5) . .
O13 Mn5 O15 92.5(4) . .
O16 Mn5 O15 89.5(5) . .
O13 Mn5 N9 87.8(5) . .
O16 Mn5 N9 90.3(5) . .
O15 Mn5 N9 172.4(5) . .
O13 Mn5 O22 88.6(4) . .
O16 Mn5 O22 91.4(5) . .
O15 Mn5 O22 91.4(5) . .
N9 Mn5 O22 96.1(5) . .
O13 Mn5 O24 85.1(4) . .
O16 Mn5 O24 94.8(5) . .
O15 Mn5 O24 90.7(4) . .
N9 Mn5 O24 81.7(5) . .
O22 Mn5 O24 173.4(4) . .
O13 Mn6 O18 174.6(5) . .
O13 Mn6 O17 91.4(4) . .
O18 Mn6 O17 94.0(4) . .
O13 Mn6 N11 86.2(5) . .
O18 Mn6 N11 88.5(5) . .
O17 Mn6 N11 175.7(5) . .
O13 Mn6 O23 89.5(4) . .
O18 Mn6 O23 89.3(5) . .
O17 Mn6 O23 92.5(5) . .
N11 Mn6 O23 91.0(5) . .
O13 Mn6 O14 88.3(4) . 2_565
O18 Mn6 O14 92.2(4) . 2_565
O17 Mn6 O14 94.5(4) . 2_565
N11 Mn6 O14 81.9(4) . 2_565
O23 Mn6 O14 172.7(4) . 2_565
Mn5 O13 Mn6 119.8(5) . .
Mn5 O13 Mn4 118.8(5) . .
Mn6 O13 Mn4 121.2(5) . .
C35 O14 Mn4 118.1(9) . .
C35 O14 Mn6 118.1(8) . 2_565
Mn4 O14 Mn6 115.6(5) . 2_565
N7 O15 Mn5 113.8(8) . .
C42 O16 Mn5 123.4(10) . .
N9 O17 Mn6 112.5(8) . .
C49 O18 Mn6 118.7(10) . .
N11 O19 Mn4 110.2(8) . .
N11 O19 Mn4 112.9(7) . 2_565
Mn4 O19 Mn4 96.0(4) . 2_565
C56 O20 Mn4 141.4(12) . .
C63 O22 Mn5 126.2(12) . .
C63 O22 H22A 109.1 . .
Mn5 O22 H22A 123.6 . .
C65 O23 Mn6 129.3(13) . .
C65 O23 H23A 109.1 . .
Mn6 O23 H23A 118.5 . .
C67 O24 Mn5 128.6(15) . .
C67 O24 H24A 108.9 . .
Mn5 O24 H24A 107.3 . .
C41 N7 O15 113.1(13) . .
C41 N7 Mn4 128.3(11) . .
O15 N7 Mn4 118.6(9) . .
C41 N8 H8A 120.0 . .
C41 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C48 N9 O17 113.0(12) . .
C48 N9 Mn5 128.0(11) . .
O17 N9 Mn5 117.9(9) . .
C48 N10 H10A 125.5 . .
C48 N10 H10B 100.1 . .
H10A N10 H10B 114.9 . .
C55 N11 O19 115.5(12) . .
C55 N11 Mn6 128.2(10) . .
O19 N11 Mn6 115.4(9) . .
C55 N12 H12A 120.0 . .
C55 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
O14 C35 C40 123.8(13) . .
O14 C35 C36 118.9(15) . .
C40 C35 C36 117.3(15) . .
C35 C36 C37 122.3(16) . .
C35 C36 H36 118.9 . .
C37 C36 H36 118.9 . .
C38 C37 C36 115.7(17) . .
C38 C37 H37 122.2 . .
C36 C37 H37 122.2 . .
C37 C38 C39 123.7(19) . .
C37 C38 H38 118.1 . .
C39 C38 H38 118.1 . .
C38 C39 C40 118.7(17) . .
C38 C39 H39 120.7 . .
C40 C39 H39 120.7 . .
C35 C40 C39 122.2(15) . .
C35 C40 C41 122.9(14) . .
C39 C40 C41 114.8(16) . .
N8 C41 N7 119.5(15) . .
N8 C41 C40 123.1(15) . .
N7 C41 C40 117.3(15) . .
O16 C42 C43 118.3(15) . .
O16 C42 C47 122.8(14) . .
C43 C42 C47 118.9(16) . .
C44 C43 C42 122.2(19) . .
C44 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
C43 C44 C45 119.4(18) . .
C43 C44 H44 120.3 . .
C45 C44 H44 120.3 . .
C44 C45 C46 120.6(17) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C45 C46 C47 120.4(18) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C42 118.4(16) . .
C46 C47 C48 117.9(15) . .
C42 C47 C48 123.7(14) . .
N9 C48 N10 117.4(15) . .
N9 C48 C47 119.6(14) . .
N10 C48 C47 122.9(15) . .
O18 C49 C50 118.7(15) . .
O18 C49 C54 123.3(14) . .
C50 C49 C54 117.9(16) . .
C51 C50 C49 121.6(18) . .
C51 C50 H50 119.2 . .
C49 C50 H50 119.2 . .
C50 C51 C52 121.2(17) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C53 C52 C51 116.7(18) . .
C53 C52 H52 121.7 . .
C51 C52 H52 121.7 . .
C52 C53 C54 123.1(19) . .
C52 C53 H53 118.5 . .
C54 C53 H53 118.5 . .
C53 C54 C49 119.3(16) . .
C53 C54 C55 118.9(15) . .
C49 C54 C55 121.8(15) . .
N11 C55 N12 121.1(15) . .
N11 C55 C54 119.1(14) . .
N12 C55 C54 119.8(15) . .
O20 C56 O21 125.7(17) . .
O20 C56 C57 117.0(16) . .
O21 C56 C57 117.3(15) . .
C62 C57 C58 117.7(17) . .
C62 C57 C56 122.3(16) . .
C58 C57 C56 119.9(16) . .
C59 C58 C57 120(2) . .
C59 C58 H58 120.0 . .
C57 C58 H58 120.0 . .
C60 C59 C58 120(2) . .
C60 C59 H59 119.8 . .
C58 C59 H59 119.8 . .
C59 C60 C61 119(2) . .
C59 C60 H60 120.4 . .
C61 C60 H60 120.4 . .
C62 C61 C60 119(2) . .
C62 C61 H61 120.6 . .
C60 C61 H61 120.6 . .
C61 C62 C57 124.0(19) . .
C61 C62 H62 118.0 . .
C57 C62 H62 118.0 . .
O22 C63 C64 111(2) . .
O22 C63 H63A 109.5 . .
C64 C63 H63A 109.5 . .
O22 C63 H63B 109.5 . .
C64 C63 H63B 109.5 . .
H63A C63 H63B 108.1 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66B C65 O23 141(3) . .
C66B C65 C66A 47(3) . .
O23 C65 C66A 106(2) . .
C66B C65 H65A 68.5 . .
O23 C65 H65A 110.5 . .
C66A C65 H65A 110.5 . .
C66B C65 H65B 106.0 . .
O23 C65 H65B 110.5 . .
C66A C65 H65B 110.5 . .
H65A C65 H65B 108.7 . .
C66B C65 H65C 99.0 . .
O23 C65 H65C 100.5 . .
C66A C65 H65C 77.6 . .
H65A C65 H65C 143.3 . .
C66B C65 H65D 106.9 . .
O23 C65 H65D 100.5 . .
C66A C65 H65D 152.7 . .
H65A C65 H65D 52.1 . .
H65B C65 H65D 65.0 . .
H65C C65 H65D 104.3 . .
C65 C66A H66A 109.5 . .
C65 C66A H66B 109.5 . .
C65 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 . .
O24 C67 C68 117(3) . .
O24 C67 H67A 108.1 . .
C68 C67 H67A 108.1 . .
O24 C67 H67B 108.1 . .
C68 C67 H67B 108.1 . .
H67A C67 H67B 107.3 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C69 O25 H25A 109.1 . .
O25 C69 C70 110(2) . .
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 O1W 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 1.907(10) .
Mn1 O7 1.950(10) .
Mn1 O2 1.959(10) .
Mn1 N1 1.988(12) .
Mn1 O8 2.172(12) .
Mn1 O7 2.348(10) 2_566
Mn1 Mn1 3.232(5) 2_566
Mn2 O1 1.891(10) .
Mn2 O4 1.898(11) .
Mn2 O3 1.914(11) .
Mn2 N3 2.003(13) .
Mn2 O10 2.259(12) .
Mn2 O12 2.428(12) .
Mn3 O1 1.917(10) .
Mn3 O5 1.921(10) .
Mn3 O6 1.937(11) .
Mn3 N5 1.971(13) .
Mn3 O11 2.282(12) .
Mn3 O2 2.442(11) 2_566
O2 C1 1.376(18) .
O2 Mn3 2.442(10) 2_566
O3 N1 1.393(16) .
O4 C8 1.382(19) .
O5 N3 1.437(16) .
O6 C15 1.39(2) .
O7 N5 1.442(15) .
O7 Mn1 2.348(10) 2_566
O8 C22 1.24(2) .
O9 C22 1.29(2) .
O10 C29 1.41(2) .
O10 H10C 0.8584 .
O11 C31 1.28(2) .
O11 H11C 0.8498 .
O12 C33 1.44(3) .
O12 H12C 0.8495 .
N1 C7 1.32(2) .
N2 C7 1.34(2) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 C14 1.29(2) .
N4 C14 1.37(2) .
N4 H4A 0.8746 .
N4 H4B 0.8843 .
N5 C21 1.31(2) .
N6 C21 1.35(2) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
C1 C6 1.39(2) .
C1 C2 1.41(2) .
C2 C3 1.47(2) .
C2 H2 0.9500 .
C3 C4 1.35(2) .
C3 H3 0.9500 .
C4 C5 1.42(2) .
C4 H4 0.9500 .
C5 C6 1.40(2) .
C5 H5 0.9500 .
C6 C7 1.51(2) .
C8 C9 1.40(2) .
C8 C13 1.45(2) .
C9 C10 1.39(3) .
C9 H9 0.9500 .
C10 C11 1.37(3) .
C10 H10 0.9500 .
C11 C12 1.38(3) .
C11 H11 0.9500 .
C12 C13 1.40(2) .
C12 H12 0.9500 .
C13 C14 1.47(2) .
C15 C16 1.39(2) .
C15 C20 1.44(2) .
C16 C17 1.35(3) .
C16 H16 0.9500 .
C17 C18 1.42(3) .
C17 H17 0.9500 .
C18 C19 1.36(3) .
C18 H18 0.9500 .
C19 C20 1.40(3) .
C19 H19 0.9500 .
C20 C21 1.48(2) .
C22 C23 1.49(2) .
C23 C28 1.37(2) .
C23 C24 1.45(3) .
C24 C25 1.44(3) .
C24 H24 0.9500 .
C25 C26 1.38(3) .
C25 H25 0.9500 .
C26 C27 1.41(3) .
C26 H26 0.9500 .
C27 C28 1.42(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30B 1.52(2) .
C29 C30A 1.52(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 H29C 0.9700 .
C29 H29D 0.9700 .
C30A H29D 1.0004 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31 C32A 1.472(19) .
C31 C32B 1.50(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 H31C 0.9700 .
C31 H31D 0.9700 .
C32A H31D 1.0895 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C33 C34 1.503(19) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
Mn4 O13 1.914(10) .
Mn4 O19 1.960(11) .
Mn4 N7 1.961(13) .
Mn4 O14 1.970(10) .
Mn4 O20 2.166(12) .
Mn4 O19 2.349(10) 2_565
Mn4 Mn4 3.213(5) 2_565
Mn5 O13 1.894(10) .
Mn5 O16 1.906(11) .
Mn5 O15 1.912(11) .
Mn5 N9 1.984(13) .
Mn5 O22 2.242(11) .
Mn5 O24 2.471(12) .
Mn6 O13 1.896(10) .
Mn6 O18 1.926(11) .
Mn6 O17 1.929(10) .
Mn6 N11 1.983(12) .
Mn6 O23 2.245(12) .
Mn6 O14 2.421(11) 2_565
O14 C35 1.358(19) .
O14 Mn6 2.421(11) 2_565
O15 N7 1.420(16) .
O16 C42 1.37(2) .
O17 N9 1.402(17) .
O18 C49 1.35(2) .
O19 N11 1.432(15) .
O19 Mn4 2.349(10) 2_565
O20 C56 1.25(2) .
O21 C56 1.25(2) .
O22 C63 1.45(2) .
O22 H22A 0.8500 .
O23 C65 1.44(2) .
O23 H23A 0.8500 .
O24 C67 1.38(3) .
O24 H24A 0.8502 .
N7 C41 1.33(2) .
N8 C41 1.32(2) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 C48 1.34(2) .
N10 C48 1.34(2) .
N10 H10A 0.8692 .
N10 H10B 0.8826 .
N11 C55 1.31(2) .
N12 C55 1.36(2) .
N12 H12A 0.8800 .
N12 H12B 0.8800 .
C35 C40 1.39(2) .
C35 C36 1.40(2) .
C36 C37 1.50(3) .
C36 H36 0.9500 .
C37 C38 1.35(3) .
C37 H37 0.9500 .
C38 C39 1.41(3) .
C38 H38 0.9500 .
C39 C40 1.42(2) .
C39 H39 0.9500 .
C40 C41 1.50(2) .
C42 C43 1.40(3) .
C42 C47 1.41(2) .
C43 C44 1.37(3) .
C43 H43 0.9500 .
C44 C45 1.37(3) .
C44 H44 0.9500 .
C45 C46 1.40(3) .
C45 H45 0.9500 .
C46 C47 1.41(2) .
C46 H46 0.9500 .
C47 C48 1.45(2) .
C49 C50 1.42(2) .
C49 C54 1.42(2) .
C50 C51 1.37(3) .
C50 H50 0.9500 .
C51 C52 1.43(3) .
C51 H51 0.9500 .
C52 C53 1.39(3) .
C52 H52 0.9500 .
C53 C54 1.40(3) .
C53 H53 0.9500 .
C54 C55 1.48(2) .
C56 C57 1.52(2) .
C57 C62 1.36(2) .
C57 C58 1.41(3) .
C58 C59 1.39(3) .
C58 H58 0.9500 .
C59 C60 1.39(3) .
C59 H59 0.9500 .
C60 C61 1.41(3) .
C60 H60 0.9500 .
C61 C62 1.35(3) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.48(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 C66B 1.25(4) .
C65 C66A 1.58(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 H65C 0.9700 .
C65 H65D 0.9700 .
C66A H66A 0.9800 .
C66A H66B 0.9800 .
C66A H66C 0.9800 .
C66B H66D 0.9800 .
C66B H66E 0.9800 .
C66B H66F 0.9800 .
C67 C68 1.41(4) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O25 C69 1.48(3) .
O25 H25A 0.8500 .
C69 C70 1.53(4) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
