# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 870463'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H68 Mn3 N10 O24'
_chemical_formula_weight         1622.18

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.735(2)
_cell_length_b                   12.852(3)
_cell_length_c                   14.491(3)
_cell_angle_alpha                84.60(3)
_cell_angle_beta                 74.08(3)
_cell_angle_gamma                65.93(3)
_cell_volume                     1755.1(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             837
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15014
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6156
_reflns_number_gt                3926
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       SMART
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.5892P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6156
_refine_ls_number_parameters     493
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O -0.9105(3) -0.6234(3) 0.8776(2) 0.0319(9) Uani 1 1 d . . .
O2 O -0.7607(4) -0.7910(3) 0.8156(3) 0.0466(11) Uani 1 1 d . . .
O3 O 0.8125(3) -0.5232(3) 0.0154(2) 0.0397(10) Uani 1 1 d . . .
O4 O 0.8327(3) -0.7027(3) 0.0081(3) 0.0424(10) Uani 1 1 d . . .
O5 O 0.0431(4) 0.0599(3) 0.8712(3) 0.0396(9) Uani 1 1 d . . .
O6 O -0.0523(4) 0.2083(3) 0.7869(2) 0.0368(9) Uani 1 1 d . . .
O7 O -0.9245(4) -0.6394(3) 1.0974(3) 0.0455(10) Uani 1 1 d . . .
O8 O -0.2319(3) -0.6407(3) 0.5195(3) 0.0408(10) Uani 1 1 d . . .
O9 O 0.1312(3) -0.6022(3) 0.2645(2) 0.0320(9) Uani 1 1 d . . .
O10 O -0.2917(4) -0.1389(3) 0.6026(3) 0.0504(11) Uani 1 1 d . . .
O11 O -0.8562(4) -0.8556(3) 1.0237(3) 0.0423(10) Uani 1 1 d . . .
O12 O -0.5849(5) -0.2470(4) 0.6208(4) 0.0949(18) Uani 1 1 d U . .
N1 N -0.4296(4) -0.4872(3) 0.5869(3) 0.0270(10) Uani 1 1 d . . .
H1A H -0.4664 -0.4139 0.5884 0.032 Uiso 1 1 calc R . .
N2 N 0.1879(4) -0.4476(3) 0.2495(3) 0.0283(10) Uani 1 1 d . . .
H2A H 0.1517 -0.3758 0.2628 0.034 Uiso 1 1 calc R . .
N3 N -0.0538(4) -0.1942(3) 0.5554(3) 0.0323(11) Uani 1 1 d . . .
H3B H 0.0233 -0.2368 0.5161 0.039 Uiso 1 1 calc R . .
N4 N -0.6950(5) -1.0083(4) 1.0785(4) 0.0520(14) Uani 1 1 d . . .
N5 N -0.6285(5) -0.0654(4) 0.6487(4) 0.0520(14) Uani 1 1 d . . .
C1 C -0.7932(5) -0.6859(4) 0.8203(3) 0.0293(12) Uani 1 1 d . . .
C2 C -0.6986(5) -0.6348(4) 0.7583(3) 0.0252(12) Uani 1 1 d . . .
C3 C -0.7371(5) -0.5172(4) 0.7555(3) 0.0270(12) Uani 1 1 d . . .
H3A H -0.8240 -0.4691 0.7932 0.032 Uiso 1 1 calc R . .
C4 C -0.6477(5) -0.4720(4) 0.6976(3) 0.0267(12) Uani 1 1 d . . .
H4A H -0.6755 -0.3933 0.6961 0.032 Uiso 1 1 calc R . .
C5 C -0.5165(5) -0.5416(4) 0.6411(3) 0.0234(11) Uani 1 1 d . . .
C6 C -0.4796(5) -0.6590(4) 0.6420(4) 0.0335(13) Uani 1 1 d . . .
H6A H -0.3938 -0.7072 0.6031 0.040 Uiso 1 1 calc R . .
C7 C -0.5694(5) -0.7039(4) 0.7002(4) 0.0348(13) Uani 1 1 d . . .
H7A H -0.5427 -0.7824 0.7006 0.042 Uiso 1 1 calc R . .
C8 C -0.2956(5) -0.5375(4) 0.5332(3) 0.0265(12) Uani 1 1 d . . .
C9 C -0.2216(5) -0.4596(4) 0.4900(3) 0.0199(11) Uani 1 1 d . . .
C10 C -0.2448(5) -0.3595(4) 0.5339(3) 0.0248(12) Uani 1 1 d . . .
H10A H -0.3195 -0.3306 0.5881 0.030 Uiso 1 1 calc R . .
C11 C -0.1571(5) -0.3022(4) 0.4975(3) 0.0245(12) Uani 1 1 d . . .
C12 C -0.0481(5) -0.3431(4) 0.4153(3) 0.0267(12) Uani 1 1 d . . .
H12A H 0.0089 -0.3034 0.3902 0.032 Uiso 1 1 calc R . .
C13 C -0.1092(5) -0.5010(4) 0.4089(3) 0.0233(11) Uani 1 1 d . . .
H13A H -0.0916 -0.5692 0.3804 0.028 Uiso 1 1 calc R . .
C14 C -0.0228(5) -0.4439(4) 0.3694(3) 0.0228(11) Uani 1 1 d . . .
C15 C 0.1037(5) -0.5045(4) 0.2886(3) 0.0230(11) Uani 1 1 d . . .
C16 C 0.3278(5) -0.4916(4) 0.1898(3) 0.0223(11) Uani 1 1 d . . .
C17 C 0.3849(5) -0.4116(4) 0.1543(3) 0.0289(12) Uani 1 1 d . . .
H17A H 0.3292 -0.3343 0.1656 0.035 Uiso 1 1 calc R . .
C18 C 0.5250(5) -0.4476(4) 0.1021(3) 0.0287(12) Uani 1 1 d . . .
H18A H 0.5627 -0.3938 0.0787 0.034 Uiso 1 1 calc R . .
C19 C 0.6087(5) -0.5611(4) 0.0844(3) 0.0265(12) Uani 1 1 d . . .
C20 C 0.5497(5) -0.6399(4) 0.1186(4) 0.0334(13) Uani 1 1 d . . .
H20A H 0.6051 -0.7171 0.1059 0.040 Uiso 1 1 calc R . .
C21 C 0.4100(5) -0.6060(4) 0.1710(4) 0.0343(13) Uani 1 1 d . . .
H21A H 0.3722 -0.6599 0.1934 0.041 Uiso 1 1 calc R . .
C22 C 0.7624(5) -0.5986(5) 0.0317(3) 0.0294(12) Uani 1 1 d . . .
C23 C -0.1763(5) -0.2037(4) 0.5553(4) 0.0304(13) Uani 1 1 d . . .
C24 C -0.0469(5) -0.1182(4) 0.6165(4) 0.0286(12) Uani 1 1 d . . .
C25 C -0.1177(6) -0.0014(5) 0.6119(4) 0.0400(14) Uani 1 1 d . . .
H25A H -0.1737 0.0288 0.5691 0.048 Uiso 1 1 calc R . .
C26 C -0.1053(6) 0.0709(5) 0.6712(4) 0.0390(14) Uani 1 1 d . . .
H26A H -0.1518 0.1494 0.6671 0.047 Uiso 1 1 calc R . .
C27 C -0.0239(5) 0.0268(4) 0.7362(4) 0.0301(12) Uani 1 1 d . . .
C28 C 0.0433(6) -0.0911(4) 0.7424(4) 0.0408(14) Uani 1 1 d . . .
H28A H 0.0950 -0.1217 0.7876 0.049 Uiso 1 1 calc R . .
C29 C 0.0337(6) -0.1628(5) 0.6816(4) 0.0415(15) Uani 1 1 d . . .
H29A H 0.0817 -0.2413 0.6846 0.050 Uiso 1 1 calc R . .
C30 C -0.0107(5) 0.1033(5) 0.8021(4) 0.0325(13) Uani 1 1 d . . .
C31 C -0.7909(7) -0.9587(6) 1.0292(4) 0.0485(16) Uani 1 1 d . . .
H31A H -0.8104 -1.0062 0.9959 0.058 Uiso 1 1 calc R . .
C32 C -0.6283(8) -1.1313(6) 1.0846(5) 0.083(2) Uani 1 1 d U . .
H32A H -0.6600 -1.1662 1.0452 0.124 Uiso 1 1 calc R . .
H32B H -0.6531 -1.1533 1.1500 0.124 Uiso 1 1 calc R . .
H32C H -0.5276 -1.1559 1.0625 0.124 Uiso 1 1 calc R . .
C33 C -0.6619(7) -0.9391(6) 1.1334(5) 0.077(2) Uani 1 1 d U . .
H33A H -0.7131 -0.8600 1.1228 0.116 Uiso 1 1 calc R . .
H33B H -0.5623 -0.9570 1.1134 0.116 Uiso 1 1 calc R . .
H33C H -0.6883 -0.9546 1.2004 0.116 Uiso 1 1 calc R . .
C34 C -0.6132(7) -0.1495(6) 0.5949(6) 0.070(2) Uani 1 1 d . . .
H34A H -0.6248 -0.1328 0.5332 0.084 Uiso 1 1 calc R . .
C35 C -0.6024(8) -0.0852(6) 0.7437(5) 0.080(2) Uani 1 1 d U . .
H35A H -0.6095 -0.1553 0.7678 0.120 Uiso 1 1 calc R . .
H35B H -0.6710 -0.0234 0.7863 0.120 Uiso 1 1 calc R . .
H35C H -0.5093 -0.0900 0.7395 0.120 Uiso 1 1 calc R . .
C36 C -0.6556(10) 0.0480(6) 0.6154(6) 0.105(3) Uani 1 1 d U . .
H36A H -0.6700 0.0536 0.5522 0.158 Uiso 1 1 calc R . .
H36B H -0.5764 0.0660 0.6132 0.158 Uiso 1 1 calc R . .
H36C H -0.7387 0.1006 0.6582 0.158 Uiso 1 1 calc R . .
Mn1 Mn -1.0000 -0.5000 1.0000 0.0251(3) Uani 1 2 d S . .
Mn2 Mn -0.97028(8) -0.77580(6) 0.91411(5) 0.0275(2) Uani 1 1 d . . .
H7WB H -0.8886 -0.6418 1.1430 0.041 Uiso 1 1 d R . .
H7WA H -0.9047 -0.7103 1.0924 0.041 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.029(2) 0.034(2) 0.031(2) -0.0120(17) 0.0095(17) -0.0198(18)
O2 0.043(2) 0.035(2) 0.055(3) -0.0108(19) 0.0149(19) -0.023(2)
O3 0.026(2) 0.055(3) 0.040(2) -0.0047(19) 0.0020(17) -0.024(2)
O4 0.027(2) 0.041(2) 0.047(2) -0.0111(19) 0.0086(18) -0.0108(19)
O5 0.052(2) 0.031(2) 0.045(2) -0.0018(18) -0.022(2) -0.0193(19)
O6 0.048(2) 0.022(2) 0.044(2) -0.0019(17) -0.0153(18) -0.0147(19)
O7 0.067(3) 0.029(2) 0.046(2) -0.0028(18) -0.032(2) -0.013(2)
O8 0.027(2) 0.026(2) 0.059(3) -0.0084(18) 0.0119(18) -0.0131(18)
O9 0.036(2) 0.026(2) 0.030(2) -0.0104(16) 0.0041(16) -0.0149(17)
O10 0.026(2) 0.049(3) 0.067(3) -0.034(2) 0.008(2) -0.012(2)
O11 0.049(2) 0.030(2) 0.048(3) -0.0029(19) -0.019(2) -0.011(2)
O12 0.065(3) 0.039(3) 0.157(5) -0.009(3) 0.014(3) -0.022(3)
N1 0.021(2) 0.026(2) 0.031(2) -0.0038(19) 0.0061(19) -0.013(2)
N2 0.022(2) 0.028(2) 0.030(3) -0.0037(19) 0.0065(19) -0.013(2)
N3 0.027(2) 0.034(3) 0.035(3) -0.018(2) 0.004(2) -0.015(2)
N4 0.051(3) 0.042(3) 0.051(3) 0.009(3) -0.010(3) -0.011(3)
N5 0.050(3) 0.044(3) 0.059(4) 0.007(3) -0.015(3) -0.016(3)
C1 0.034(3) 0.037(3) 0.022(3) -0.001(2) -0.001(2) -0.022(3)
C2 0.024(3) 0.038(3) 0.020(3) 0.001(2) 0.000(2) -0.022(3)
C3 0.021(3) 0.038(3) 0.022(3) -0.004(2) 0.001(2) -0.014(3)
C4 0.029(3) 0.026(3) 0.027(3) -0.002(2) -0.007(2) -0.012(3)
C5 0.021(3) 0.031(3) 0.021(3) 0.000(2) -0.001(2) -0.015(2)
C6 0.027(3) 0.026(3) 0.040(3) -0.008(2) 0.011(2) -0.013(3)
C7 0.037(3) 0.029(3) 0.039(3) -0.005(3) 0.000(3) -0.018(3)
C8 0.028(3) 0.037(3) 0.021(3) -0.001(2) -0.002(2) -0.021(3)
C9 0.017(2) 0.024(3) 0.021(3) 0.000(2) -0.003(2) -0.012(2)
C10 0.017(3) 0.030(3) 0.024(3) -0.005(2) -0.002(2) -0.006(2)
C11 0.026(3) 0.031(3) 0.019(3) -0.006(2) -0.004(2) -0.013(2)
C12 0.028(3) 0.030(3) 0.026(3) 0.000(2) -0.005(2) -0.017(2)
C13 0.022(3) 0.031(3) 0.022(3) -0.004(2) -0.005(2) -0.014(2)
C14 0.020(3) 0.026(3) 0.024(3) -0.003(2) -0.002(2) -0.012(2)
C15 0.022(3) 0.031(3) 0.019(3) -0.001(2) -0.004(2) -0.013(2)
C16 0.022(3) 0.029(3) 0.017(3) -0.003(2) -0.003(2) -0.013(2)
C17 0.027(3) 0.030(3) 0.030(3) -0.005(2) 0.000(2) -0.014(3)
C18 0.030(3) 0.037(3) 0.025(3) 0.006(2) -0.004(2) -0.023(3)
C19 0.020(3) 0.036(3) 0.023(3) -0.006(2) 0.000(2) -0.013(3)
C20 0.022(3) 0.029(3) 0.038(3) -0.013(3) 0.002(2) -0.003(3)
C21 0.030(3) 0.029(3) 0.040(3) -0.002(3) 0.003(3) -0.015(3)
C22 0.022(3) 0.047(4) 0.017(3) -0.005(3) -0.001(2) -0.013(3)
C23 0.029(3) 0.034(3) 0.027(3) -0.004(2) 0.001(2) -0.016(3)
C24 0.029(3) 0.025(3) 0.034(3) -0.009(2) 0.001(2) -0.017(3)
C25 0.048(4) 0.039(4) 0.037(4) -0.002(3) -0.019(3) -0.016(3)
C26 0.048(4) 0.031(3) 0.044(4) -0.008(3) -0.019(3) -0.016(3)
C27 0.029(3) 0.028(3) 0.031(3) -0.009(2) 0.003(2) -0.015(3)
C28 0.040(3) 0.032(3) 0.054(4) -0.002(3) -0.017(3) -0.014(3)
C29 0.039(3) 0.027(3) 0.060(4) -0.010(3) -0.020(3) -0.007(3)
C30 0.027(3) 0.039(4) 0.036(4) -0.010(3) 0.001(3) -0.021(3)
C31 0.055(4) 0.050(4) 0.038(4) -0.007(3) -0.003(3) -0.023(4)
C32 0.082(5) 0.055(4) 0.082(5) 0.012(4) -0.013(4) -0.005(4)
C33 0.077(5) 0.087(5) 0.084(5) 0.014(4) -0.044(4) -0.037(4)
C34 0.046(4) 0.056(5) 0.100(6) -0.017(5) -0.004(4) -0.017(4)
C35 0.080(2) 0.081(2) 0.079(2) 0.0020(10) -0.0211(11) -0.0309(13)
C36 0.152(7) 0.056(5) 0.088(5) 0.010(4) -0.014(5) -0.035(5)
Mn1 0.0219(6) 0.0272(6) 0.0270(6) -0.0055(5) -0.0003(5) -0.0133(5)
Mn2 0.0262(4) 0.0282(5) 0.0290(5) -0.0068(3) 0.0016(3) -0.0159(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.283(6) . ?
O1 Mn1 2.222(3) . ?
O1 Mn2 2.274(3) . ?
O2 C1 1.253(6) . ?
O2 Mn2 2.252(3) . ?
O3 C22 1.264(6) . ?
O3 Mn1 2.102(3) 1_754 ?
O4 C22 1.264(6) . ?
O4 Mn2 2.061(3) 1_754 ?
O5 C30 1.264(6) . ?
O5 Mn2 2.195(3) 1_665 ?
O6 C30 1.256(6) . ?
O6 Mn2 2.308(3) 1_665 ?
O7 Mn1 2.197(4) . ?
O8 C8 1.225(5) . ?
O9 C15 1.230(5) . ?
O10 C23 1.225(5) . ?
O11 C31 1.227(6) . ?
O11 Mn2 2.193(4) . ?
O12 C34 1.211(8) . ?
N1 C8 1.347(6) . ?
N1 C5 1.415(5) . ?
N2 C15 1.361(6) . ?
N2 C16 1.418(5) . ?
N3 C23 1.370(6) . ?
N3 C24 1.414(6) . ?
N4 C31 1.327(7) . ?
N4 C33 1.448(8) . ?
N4 C32 1.451(7) . ?
N5 C34 1.322(8) . ?
N5 C36 1.428(8) . ?
N5 C35 1.458(8) . ?
C1 C2 1.484(6) . ?
C1 Mn2 2.622(5) . ?
C2 C7 1.384(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.395(6) . ?
C6 C7 1.374(6) . ?
C8 C9 1.511(6) . ?
C9 C10 1.389(6) . ?
C9 C13 1.392(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.384(6) . ?
C11 C23 1.497(6) . ?
C12 C14 1.404(6) . ?
C13 C14 1.383(6) . ?
C14 C15 1.503(6) . ?
C16 C21 1.378(6) . ?
C16 C17 1.392(6) . ?
C17 C18 1.387(6) . ?
C18 C19 1.370(6) . ?
C19 C20 1.389(7) . ?
C19 C22 1.506(6) . ?
C20 C21 1.385(6) . ?
C24 C29 1.382(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.390(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.393(7) . ?
C27 C30 1.504(7) . ?
C28 C29 1.384(7) . ?
C30 Mn2 2.578(5) 1_665 ?
Mn1 O3 2.102(3) 1_356 ?
Mn1 O3 2.102(3) 2_546 ?
Mn1 O7 2.197(4) 2_347 ?
Mn1 O1 2.222(3) 2_347 ?
Mn2 O4 2.061(3) 1_356 ?
Mn2 O5 2.195(3) 1_445 ?
Mn2 O6 2.308(3) 1_445 ?
Mn2 C30 2.578(5) 1_445 ?

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
_geom_angle_publ_flag
C1 O1 Mn1 142.2(3) . . ?
C1 O1 Mn2 90.5(3) . . ?
Mn1 O1 Mn2 112.06(13) . . ?
C1 O2 Mn2 92.4(3) . . ?
C22 O3 Mn1 142.0(3) . 1_754 ?
C22 O4 Mn2 127.8(3) . 1_754 ?
C30 O5 Mn2 92.4(3) . 1_665 ?
C30 O6 Mn2 87.5(3) . 1_665 ?
C31 O11 Mn2 124.3(4) . . ?
C8 N1 C5 127.2(4) . . ?
C15 N2 C16 128.3(4) . . ?
C23 N3 C24 123.7(4) . . ?
C31 N4 C33 119.9(5) . . ?
C31 N4 C32 121.7(6) . . ?
C33 N4 C32 118.3(6) . . ?
C34 N5 C36 123.3(6) . . ?
C34 N5 C35 121.6(6) . . ?
C36 N5 C35 114.7(6) . . ?
O2 C1 O1 119.1(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 120.9(4) . . ?
O2 C1 Mn2 59.1(2) . . ?
O1 C1 Mn2 60.1(2) . . ?
C2 C1 Mn2 174.0(3) . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 121.6(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 121.2(4) . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 N1 116.9(4) . . ?
C6 C5 N1 124.8(4) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C2 121.5(5) . . ?
O8 C8 N1 124.0(4) . . ?
O8 C8 C9 119.5(4) . . ?
N1 C8 C9 116.5(4) . . ?
C10 C9 C13 118.7(4) . . ?
C10 C9 C8 124.0(4) . . ?
C13 C9 C8 116.5(4) . . ?
C11 C10 C9 120.4(4) . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 C23 122.2(4) . . ?
C10 C11 C23 117.6(4) . . ?
C11 C12 C14 120.6(4) . . ?
C14 C13 C9 122.0(4) . . ?
C13 C14 C12 118.1(4) . . ?
C13 C14 C15 116.3(4) . . ?
C12 C14 C15 124.9(4) . . ?
O9 C15 N2 123.3(4) . . ?
O9 C15 C14 120.5(4) . . ?
N2 C15 C14 116.1(4) . . ?
C21 C16 C17 119.8(4) . . ?
C21 C16 N2 124.3(4) . . ?
C17 C16 N2 115.8(4) . . ?
C18 C17 C16 119.9(5) . . ?
C19 C18 C17 121.0(5) . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C22 120.1(5) . . ?
C20 C19 C22 121.3(5) . . ?
C21 C20 C19 121.5(5) . . ?
C16 C21 C20 119.3(5) . . ?
O3 C22 O4 124.5(4) . . ?
O3 C22 C19 117.2(5) . . ?
O4 C22 C19 118.3(5) . . ?
O10 C23 N3 121.9(5) . . ?
O10 C23 C11 123.0(4) . . ?
N3 C23 C11 115.0(4) . . ?
C29 C24 C25 119.8(5) . . ?
C29 C24 N3 118.6(5) . . ?
C25 C24 N3 121.6(5) . . ?
C24 C25 C26 120.1(5) . . ?
C27 C26 C25 120.5(5) . . ?
C26 C27 C28 119.0(5) . . ?
C26 C27 C30 121.4(5) . . ?
C28 C27 C30 119.6(5) . . ?
C29 C28 C27 120.4(5) . . ?
C24 C29 C28 120.2(5) . . ?
O6 C30 O5 121.6(5) . . ?
O6 C30 C27 119.4(5) . . ?
O5 C30 C27 119.0(5) . . ?
O6 C30 Mn2 63.4(3) . 1_665 ?
O5 C30 Mn2 58.3(3) . 1_665 ?
C27 C30 Mn2 176.0(4) . 1_665 ?
O11 C31 N4 125.7(6) . . ?
O12 C34 N5 124.2(8) . . ?
O3 Mn1 O3 180.0 1_356 2_546 ?
O3 Mn1 O7 87.31(14) 1_356 2_347 ?
O3 Mn1 O7 92.69(14) 2_546 2_347 ?
O3 Mn1 O7 92.69(14) 1_356 . ?
O3 Mn1 O7 87.31(14) 2_546 . ?
O7 Mn1 O7 180.000(1) 2_347 . ?
O3 Mn1 O1 85.31(13) 1_356 . ?
O3 Mn1 O1 94.69(13) 2_546 . ?
O7 Mn1 O1 89.48(13) 2_347 . ?
O7 Mn1 O1 90.52(13) . . ?
O3 Mn1 O1 94.69(13) 1_356 2_347 ?
O3 Mn1 O1 85.31(13) 2_546 2_347 ?
O7 Mn1 O1 90.52(13) 2_347 2_347 ?
O7 Mn1 O1 89.48(13) . 2_347 ?
O1 Mn1 O1 180.000(1) . 2_347 ?
O4 Mn2 O11 96.25(15) 1_356 . ?
O4 Mn2 O5 104.98(15) 1_356 1_445 ?
O11 Mn2 O5 91.92(14) . 1_445 ?
O4 Mn2 O2 159.14(14) 1_356 . ?
O11 Mn2 O2 86.99(15) . . ?
O5 Mn2 O2 95.48(14) 1_445 . ?
O4 Mn2 O1 101.45(13) 1_356 . ?
O11 Mn2 O1 100.50(13) . . ?
O5 Mn2 O1 149.31(13) 1_445 . ?
O2 Mn2 O1 57.75(12) . . ?
O4 Mn2 O6 95.42(14) 1_356 1_445 ?
O11 Mn2 O6 150.08(13) . 1_445 ?
O5 Mn2 O6 58.41(13) 1_445 1_445 ?
O2 Mn2 O6 91.76(14) . 1_445 ?
O1 Mn2 O6 104.03(13) . 1_445 ?
O4 Mn2 C30 102.40(15) 1_356 1_445 ?
O11 Mn2 C30 121.08(17) . 1_445 ?
O5 Mn2 C30 29.32(15) 1_445 1_445 ?
O2 Mn2 C30 93.38(15) . 1_445 ?
O1 Mn2 C30 128.63(16) . 1_445 ?
O6 Mn2 C30 29.11(15) 1_445 1_445 ?
O4 Mn2 C1 130.74(16) 1_356 . ?
O11 Mn2 C1 95.59(15) . . ?
O5 Mn2 C1 122.19(15) 1_445 . ?
O2 Mn2 C1 28.51(13) . . ?
O1 Mn2 C1 29.30(13) . . ?
O6 Mn2 C1 97.43(14) 1_445 . ?
C30 Mn2 C1 111.56(16) 1_445 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.078


data_2
_database_code_depnum_ccdc_archive 'CCDC 870464'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H70 Mn3 N16 O20'
_chemical_formula_weight         1860.44

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'
Mn Mn 0.3368 0.7283 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.271(3)
_cell_length_b                   13.775(3)
_cell_length_c                   14.061(3)
_cell_angle_alpha                89.21(2)
_cell_angle_beta                 65.01(3)
_cell_angle_gamma                71.28(3)
_cell_volume                     2019.7(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             957
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17342
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7106
_reflns_number_gt                4124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       SMART
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+2.7186P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7106
_refine_ls_number_parameters     585
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1797
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 -0.5000 0.5000 0.5000 0.0285(3) Uani 1 2 d S . .
O1 O -0.3336(3) 0.5292(3) 0.4799(3) 0.0406(11) Uani 1 1 d . . .
O2 O -0.3599(3) 0.6962(3) 0.5111(3) 0.0405(11) Uani 1 1 d . . .
O3 O 0.4821(4) -0.1553(3) -0.2637(4) 0.0548(13) Uani 1 1 d . . .
O4 O 0.6645(4) -0.2527(3) -0.2607(4) 0.0498(12) Uani 1 1 d . . .
O5 O 1.2580(4) 0.7685(3) -0.2602(4) 0.0577(14) Uani 1 1 d . . .
O6 O 1.3940(4) 0.6144(3) -0.3414(3) 0.0394(11) Uani 1 1 d . . .
O7 O 0.2949(4) 0.6294(3) 0.2388(3) 0.0422(11) Uani 1 1 d . . .
O8 O 0.7831(4) 0.1577(3) -0.0731(4) 0.0505(12) Uani 1 1 d . . .
O9 O 0.7000(4) 0.6459(3) -0.0018(4) 0.0525(13) Uani 1 1 d . . .
N1 N -0.4316(5) 0.3622(4) 0.5733(4) 0.0388(13) Uani 1 1 d . . .
N2 N 0.3720(5) -0.1183(4) 0.5613(4) 0.0394(13) Uani 1 1 d . . .
N3 N -0.2765(4) 0.2387(4) 0.5909(4) 0.0328(12) Uani 1 1 d . . .
N4 N 0.2195(5) 0.0074(4) 0.5414(4) 0.0396(13) Uani 1 1 d . . .
N5 N 0.2556(4) 0.4788(3) 0.2713(4) 0.0329(12) Uani 1 1 d . . .
H5A H 0.2932 0.4133 0.2663 0.039 Uiso 1 1 calc R . .
N6 N 0.5752(5) 0.1934(3) -0.0450(4) 0.0385(13) Uani 1 1 d . . .
H6B H 0.5010 0.2413 -0.0166 0.046 Uiso 1 1 calc R . .
N7 N 0.8826(4) 0.5051(3) -0.0730(4) 0.0331(12) Uani 1 1 d . . .
H7B H 0.9107 0.4386 -0.0797 0.040 Uiso 1 1 calc R . .
C42 C 0.9775(5) 0.5514(5) -0.1222(5) 0.0340(15) Uani 1 1 d . . .
C1 C -0.2900(5) 0.6006(4) 0.4762(4) 0.0275(13) Uani 1 1 d . . .
C2 C -0.1480(5) 0.5737(4) 0.4269(4) 0.0271(13) Uani 1 1 d . . .
C3 C -0.0883(5) 0.6463(4) 0.3978(5) 0.0381(16) Uani 1 1 d . . .
H3A H -0.1389 0.7160 0.4126 0.046 Uiso 1 1 calc R . .
C4 C 0.0433(5) 0.6196(4) 0.3477(5) 0.0375(16) Uani 1 1 d . . .
H4A H 0.0801 0.6705 0.3278 0.045 Uiso 1 1 calc R . .
C5 C 0.1203(5) 0.5159(4) 0.3272(4) 0.0276(13) Uani 1 1 d . . .
C6 C 0.0630(5) 0.4413(4) 0.3568(5) 0.0345(15) Uani 1 1 d . . .
H6A H 0.1135 0.3716 0.3439 0.041 Uiso 1 1 calc R . .
C7 C -0.0686(5) 0.4707(4) 0.4054(5) 0.0390(16) Uani 1 1 d . . .
H7A H -0.1057 0.4198 0.4244 0.047 Uiso 1 1 calc R . .
C8 C 0.3335(5) 0.5342(4) 0.2244(5) 0.0299(14) Uani 1 1 d . . .
C9 C 0.4689(5) 0.4742(4) 0.1457(4) 0.0261(13) Uani 1 1 d . . .
C10 C 0.5539(5) 0.5276(4) 0.1071(4) 0.0311(14) Uani 1 1 d . . .
H10A H 0.5278 0.5958 0.1370 0.037 Uiso 1 1 calc R . .
C11 C 0.6773(5) 0.4822(4) 0.0250(4) 0.0270(13) Uani 1 1 d . . .
C12 C 0.7168(5) 0.3791(4) -0.0183(4) 0.0292(14) Uani 1 1 d . . .
H12A H 0.7997 0.3467 -0.0712 0.035 Uiso 1 1 calc R . .
C13 C 0.6311(5) 0.3246(4) 0.0184(4) 0.0283(14) Uani 1 1 d . . .
C14 C 0.5084(5) 0.3720(4) 0.1000(4) 0.0311(14) Uani 1 1 d . . .
H14A H 0.4523 0.3354 0.1243 0.037 Uiso 1 1 calc R . .
C15 C 0.6729(6) 0.2161(5) -0.0379(5) 0.0353(15) Uani 1 1 d . . .
C16 C 0.5815(6) 0.1013(4) -0.0932(5) 0.0331(15) Uani 1 1 d . . .
C17 C 0.4766(6) 0.1044(5) -0.1092(5) 0.0444(17) Uani 1 1 d . . .
H17A H 0.4062 0.1654 -0.0875 0.053 Uiso 1 1 calc R . .
C18 C 0.4750(6) 0.0174(5) -0.1574(5) 0.0467(18) Uani 1 1 d . . .
H18A H 0.4040 0.0216 -0.1681 0.056 Uiso 1 1 calc R . .
C19 C 0.5771(6) -0.0750(4) -0.1894(5) 0.0328(15) Uani 1 1 d . . .
C20 C 0.6818(6) -0.0784(5) -0.1713(5) 0.0443(17) Uani 1 1 d . . .
H20A H 0.7507 -0.1402 -0.1908 0.053 Uiso 1 1 calc R . .
C21 C 0.6856(6) 0.0080(5) -0.1252(5) 0.0444(17) Uani 1 1 d . . .
H21A H 0.7573 0.0040 -0.1154 0.053 Uiso 1 1 calc R . .
C22 C 0.5765(6) -0.1697(5) -0.2422(5) 0.0369(15) Uani 1 1 d . . .
C23 C 0.7545(6) 0.5515(5) -0.0171(5) 0.0346(15) Uani 1 1 d . . .
C24 C 0.9483(6) 0.6574(5) -0.1292(6) 0.052(2) Uani 1 1 d . . .
H24A H 0.8635 0.7021 -0.1002 0.062 Uiso 1 1 calc R . .
C25 C 1.0485(6) 0.6947(5) -0.1804(6) 0.053(2) Uani 1 1 d . . .
H25A H 1.0290 0.7651 -0.1849 0.063 Uiso 1 1 calc R . .
C26 C 1.1767(5) 0.6306(5) -0.2252(5) 0.0340(15) Uani 1 1 d . . .
C27 C 1.2024(6) 0.5260(5) -0.2172(5) 0.0374(16) Uani 1 1 d . . .
H27A H 1.2870 0.4809 -0.2474 0.045 Uiso 1 1 calc R . .
C28 C 1.1053(6) 0.4873(5) -0.1657(5) 0.0395(16) Uani 1 1 d . . .
H28A H 1.1256 0.4171 -0.1599 0.047 Uiso 1 1 calc R . .
C29 C 1.2805(6) 0.6730(5) -0.2769(5) 0.0382(16) Uani 1 1 d . . .
C30 C -0.4837(6) 0.3029(4) 0.6467(5) 0.0391(16) Uani 1 1 d . . .
H30A H -0.5706 0.3129 0.6822 0.047 Uiso 1 1 calc R . .
C31 C -0.3897(6) 0.2278(5) 0.6597(5) 0.0409(16) Uani 1 1 d . . .
H31A H -0.3999 0.1789 0.7059 0.049 Uiso 1 1 calc R . .
C32 C -0.3073(6) 0.3208(5) 0.5430(5) 0.0404(16) Uani 1 1 d . . .
H32A H -0.2474 0.3459 0.4936 0.049 Uiso 1 1 calc R . .
C33 C -0.1500(6) 0.1804(4) 0.5790(5) 0.0360(15) Uani 1 1 d . . .
C34 C -0.1333(6) 0.1436(4) 0.6653(5) 0.0386(16) Uani 1 1 d . . .
H34A H -0.2036 0.1558 0.7310 0.046 Uiso 1 1 calc R . .
C35 C -0.0105(6) 0.0881(4) 0.6532(5) 0.0399(16) Uani 1 1 d . . .
H35A H 0.0019 0.0641 0.7113 0.048 Uiso 1 1 calc R . .
C36 C 0.0934(6) 0.0688(4) 0.5546(5) 0.0364(15) Uani 1 1 d . . .
C37 C 0.0761(6) 0.1083(5) 0.4695(5) 0.0470(18) Uani 1 1 d . . .
H37A H 0.1464 0.0971 0.4039 0.056 Uiso 1 1 calc R . .
C38 C -0.0452(6) 0.1645(5) 0.4811(5) 0.0404(16) Uani 1 1 d . . .
H38A H -0.0568 0.1917 0.4238 0.048 Uiso 1 1 calc R . .
C39 C 0.3360(6) 0.0102(5) 0.4659(6) 0.0525(19) Uani 1 1 d . . .
H39A H 0.3490 0.0556 0.4162 0.063 Uiso 1 1 calc R . .
C40 C 0.4268(7) -0.0672(5) 0.4799(6) 0.056(2) Uani 1 1 d . . .
H40A H 0.5147 -0.0835 0.4397 0.067 Uiso 1 1 calc R . .
C41 C 0.2478(6) -0.0713(5) 0.5954(5) 0.0415(16) Uani 1 1 d . . .
H41 H 0.1862 -0.0901 0.6505 0.050 Uiso 1 1 calc R . .
Mn2 Mn 0.45844(8) -0.24210(7) -0.36623(8) 0.0325(3) Uani 1 1 d . . .
O10 O 0.0299(7) 0.2842(6) 0.8881(7) 0.145(3) Uani 1 1 d DU . .
N8 N 0.1348(13) 0.1144(10) 0.8534(10) 0.180(5) Uani 1 1 d DU . .
C45 C 0.0281(15) 0.2008(11) 0.9175(13) 0.166(6) Uani 1 1 d DU . .
H44 H -0.0393 0.1947 0.9782 0.199 Uiso 1 1 calc R . .
C43 C 0.2327(14) 0.1366(12) 0.7511(12) 0.204(7) Uani 1 1 d DU . .
H42A H 0.1948 0.1573 0.7034 0.306 Uiso 1 1 calc R . .
H42B H 0.3071 0.0752 0.7182 0.306 Uiso 1 1 calc R . .
H42C H 0.2572 0.1911 0.7680 0.306 Uiso 1 1 calc R . .
C44 C 0.1499(14) 0.0061(11) 0.8832(12) 0.204(7) Uani 1 1 d DU . .
H43A H 0.1270 0.0084 0.9576 0.306 Uiso 1 1 calc R . .
H43B H 0.2374 -0.0386 0.8435 0.306 Uiso 1 1 calc R . .
H43C H 0.0949 -0.0201 0.8673 0.306 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0202(7) 0.0223(7) 0.0445(9) 0.0068(6) -0.0153(6) -0.0078(6)
O1 0.024(2) 0.033(2) 0.066(3) 0.009(2) -0.019(2) -0.013(2)
O2 0.020(2) 0.035(2) 0.055(3) -0.002(2) -0.006(2) -0.009(2)
O3 0.056(3) 0.045(3) 0.065(3) -0.011(2) -0.030(3) -0.012(2)
O4 0.046(3) 0.025(2) 0.068(3) -0.008(2) -0.018(3) -0.008(2)
O5 0.038(3) 0.038(3) 0.082(4) 0.008(3) -0.010(3) -0.018(2)
O6 0.026(2) 0.048(3) 0.040(3) 0.005(2) -0.007(2) -0.017(2)
O7 0.027(2) 0.030(2) 0.053(3) -0.007(2) -0.002(2) -0.011(2)
O8 0.037(3) 0.033(3) 0.066(3) -0.015(2) -0.015(3) -0.002(2)
O9 0.028(3) 0.026(2) 0.079(4) -0.009(2) -0.001(2) -0.009(2)
N1 0.035(3) 0.032(3) 0.052(4) 0.010(3) -0.022(3) -0.011(3)
N2 0.029(3) 0.031(3) 0.051(4) 0.000(3) -0.014(3) -0.005(2)
N3 0.032(3) 0.027(3) 0.038(3) 0.010(2) -0.015(3) -0.009(2)
N4 0.028(3) 0.035(3) 0.047(3) 0.008(3) -0.015(3) -0.003(3)
N5 0.020(3) 0.023(3) 0.045(3) 0.001(2) -0.006(2) -0.007(2)
N6 0.032(3) 0.024(3) 0.046(3) -0.010(2) -0.005(3) -0.009(2)
N7 0.025(3) 0.025(3) 0.038(3) 0.003(2) 0.000(2) -0.013(2)
C42 0.029(4) 0.036(4) 0.036(4) 0.004(3) -0.012(3) -0.014(3)
C1 0.023(3) 0.029(3) 0.025(3) 0.002(3) -0.009(3) -0.004(3)
C2 0.022(3) 0.027(3) 0.031(3) 0.002(3) -0.010(3) -0.010(3)
C3 0.027(4) 0.022(3) 0.056(4) -0.004(3) -0.011(3) -0.006(3)
C4 0.023(3) 0.022(3) 0.062(5) 0.004(3) -0.011(3) -0.012(3)
C5 0.018(3) 0.027(3) 0.031(3) 0.002(3) -0.006(3) -0.007(3)
C6 0.023(3) 0.018(3) 0.057(4) 0.002(3) -0.013(3) -0.007(3)
C7 0.030(4) 0.031(4) 0.057(4) 0.008(3) -0.015(3) -0.019(3)
C8 0.025(3) 0.023(3) 0.040(4) -0.004(3) -0.013(3) -0.008(3)
C9 0.021(3) 0.023(3) 0.031(3) 0.000(3) -0.009(3) -0.008(3)
C10 0.034(4) 0.029(3) 0.031(4) -0.002(3) -0.015(3) -0.010(3)
C11 0.021(3) 0.028(3) 0.032(3) 0.003(3) -0.011(3) -0.010(3)
C12 0.020(3) 0.024(3) 0.033(4) -0.002(3) -0.005(3) -0.004(3)
C13 0.026(3) 0.026(3) 0.025(3) -0.004(3) -0.007(3) -0.005(3)
C14 0.032(4) 0.027(3) 0.031(4) 0.005(3) -0.009(3) -0.013(3)
C15 0.040(4) 0.030(4) 0.029(4) -0.008(3) -0.008(3) -0.014(3)
C16 0.040(4) 0.028(3) 0.031(4) 0.006(3) -0.008(3) -0.023(3)
C17 0.037(4) 0.027(4) 0.057(5) -0.003(3) -0.010(4) -0.011(3)
C18 0.040(4) 0.038(4) 0.060(5) 0.000(3) -0.018(4) -0.016(3)
C19 0.043(4) 0.024(3) 0.028(4) 0.002(3) -0.009(3) -0.015(3)
C20 0.051(4) 0.025(3) 0.048(4) 0.002(3) -0.016(4) -0.009(3)
C21 0.050(4) 0.035(4) 0.049(4) 0.000(3) -0.022(4) -0.015(3)
C22 0.036(4) 0.035(4) 0.030(4) 0.002(3) -0.004(3) -0.014(3)
C23 0.031(4) 0.036(4) 0.027(4) -0.004(3) -0.001(3) -0.015(3)
C24 0.019(3) 0.036(4) 0.080(5) 0.006(4) -0.003(4) -0.010(3)
C25 0.036(4) 0.029(4) 0.076(5) 0.015(4) -0.009(4) -0.011(3)
C26 0.026(3) 0.037(4) 0.036(4) 0.008(3) -0.007(3) -0.017(3)
C27 0.026(3) 0.046(4) 0.035(4) 0.005(3) -0.004(3) -0.019(3)
C28 0.034(4) 0.031(4) 0.048(4) 0.009(3) -0.012(3) -0.014(3)
C29 0.033(4) 0.040(4) 0.043(4) 0.010(3) -0.016(3) -0.014(3)
C30 0.027(4) 0.032(4) 0.052(4) 0.005(3) -0.011(3) -0.010(3)
C31 0.044(4) 0.029(4) 0.044(4) 0.009(3) -0.015(4) -0.014(3)
C32 0.038(4) 0.035(4) 0.053(4) 0.019(3) -0.024(4) -0.015(3)
C33 0.035(4) 0.025(3) 0.041(4) 0.005(3) -0.014(3) -0.006(3)
C34 0.041(4) 0.029(3) 0.040(4) 0.010(3) -0.019(3) -0.003(3)
C35 0.041(4) 0.028(3) 0.040(4) 0.005(3) -0.018(4) 0.001(3)
C36 0.037(4) 0.031(4) 0.039(4) 0.005(3) -0.019(3) -0.005(3)
C37 0.043(4) 0.044(4) 0.041(4) 0.002(3) -0.012(4) -0.008(3)
C38 0.045(4) 0.036(4) 0.039(4) 0.015(3) -0.023(4) -0.007(3)
C39 0.043(4) 0.040(4) 0.065(5) 0.021(4) -0.018(4) -0.011(4)
C40 0.037(4) 0.056(5) 0.065(5) 0.008(4) -0.015(4) -0.016(4)
C41 0.032(4) 0.039(4) 0.046(4) 0.006(3) -0.016(3) -0.005(3)
Mn2 0.0208(5) 0.0241(5) 0.0470(6) -0.0011(4) -0.0100(5) -0.0077(4)
O10 0.110(5) 0.097(5) 0.194(7) 0.037(5) -0.034(5) -0.038(4)
N8 0.191(9) 0.150(8) 0.159(8) 0.043(7) -0.059(7) -0.036(7)
C45 0.143(9) 0.161(9) 0.175(10) 0.022(8) -0.068(7) -0.032(8)
C43 0.193(10) 0.221(11) 0.184(10) 0.044(8) -0.080(8) -0.061(8)
C44 0.205(10) 0.200(10) 0.195(10) 0.052(8) -0.066(8) -0.086(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.109(4) 2_466 ?
Mn1 O1 2.109(4) . ?
Mn1 N1 2.242(5) 2_466 ?
Mn1 N1 2.242(5) . ?
Mn1 O6 2.341(4) 2_665 ?
Mn1 O6 2.341(4) 1_356 ?
O1 C1 1.254(6) . ?
O2 C1 1.284(6) . ?
O2 Mn2 2.060(4) 1_466 ?
O3 C22 1.271(7) . ?
O3 Mn2 2.054(4) . ?
O4 C22 1.233(7) . ?
O5 C29 1.259(7) . ?
O5 Mn2 2.230(4) 1_665 ?
O6 C29 1.283(7) . ?
O6 Mn2 2.325(4) 1_665 ?
O6 Mn1 2.341(4) 1_754 ?
O7 C8 1.230(6) . ?
O8 C15 1.212(7) . ?
O9 C23 1.230(7) . ?
N1 C32 1.316(7) . ?
N1 C30 1.376(7) . ?
N2 C41 1.315(7) . ?
N2 C40 1.375(8) . ?
N2 Mn2 2.185(5) 1_556 ?
N3 C32 1.341(7) . ?
N3 C31 1.372(7) . ?
N3 C33 1.438(7) . ?
N4 C41 1.352(7) . ?
N4 C39 1.387(8) . ?
N4 C36 1.438(7) . ?
N5 C8 1.362(7) . ?
N5 C5 1.413(6) . ?
N5 H5A 0.8600 . ?
N6 C15 1.374(7) . ?
N6 C16 1.412(7) . ?
N6 H6B 0.8600 . ?
N7 C23 1.350(7) . ?
N7 C42 1.423(7) . ?
N7 H7B 0.8600 . ?
C42 C28 1.389(8) . ?
C42 C24 1.399(8) . ?
C1 C2 1.491(7) . ?
C2 C3 1.381(7) . ?
C2 C7 1.390(7) . ?
C3 C4 1.380(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(7) . ?
C6 C7 1.377(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.503(7) . ?
C9 C10 1.388(7) . ?
C9 C14 1.397(7) . ?
C10 C11 1.398(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.398(7) . ?
C11 C23 1.499(7) . ?
C12 C13 1.406(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.393(7) . ?
C13 C15 1.523(7) . ?
C14 H14A 0.9300 . ?
C16 C17 1.385(8) . ?
C16 C21 1.401(8) . ?
C17 C18 1.394(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.398(8) . ?
C19 C22 1.514(8) . ?
C20 C21 1.386(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C24 C25 1.394(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.392(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.387(8) . ?
C26 C29 1.474(8) . ?
C27 C28 1.376(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C30 C31 1.357(8) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(8) . ?
C33 C38 1.389(8) . ?
C34 C35 1.391(8) . ?
C34 H34A 0.9300 . ?
C35 C36 1.385(8) . ?
C35 H35A 0.9300 . ?
C36 C37 1.378(8) . ?
C37 C38 1.377(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.353(9) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 H41 0.9300 . ?
Mn2 O2 2.060(4) 1_644 ?
Mn2 N2 2.185(5) 1_554 ?
Mn2 O5 2.230(4) 1_445 ?
Mn2 O6 2.325(4) 1_445 ?
O10 C45 1.220(12) . ?
N8 C45 1.406(15) . ?
N8 C44 1.520(12) . ?
N8 C43 1.538(13) . ?
C45 H44 0.9300 . ?
C43 H42A 0.9600 . ?
C43 H42B 0.9600 . ?
C43 H42C 0.9600 . ?
C44 H43A 0.9600 . ?
C44 H43B 0.9600 . ?
C44 H43C 0.9600 . ?

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
_geom_angle_publ_flag
O1 Mn1 O1 180.0(3) 2_466 . ?
O1 Mn1 N1 86.04(17) 2_466 2_466 ?
O1 Mn1 N1 93.96(17) . 2_466 ?
O1 Mn1 N1 93.96(17) 2_466 . ?
O1 Mn1 N1 86.04(17) . . ?
N1 Mn1 N1 180.000(1) 2_466 . ?
O1 Mn1 O6 86.55(15) 2_466 2_665 ?
O1 Mn1 O6 93.45(15) . 2_665 ?
N1 Mn1 O6 94.14(17) 2_466 2_665 ?
N1 Mn1 O6 85.86(17) . 2_665 ?
O1 Mn1 O6 93.45(15) 2_466 1_356 ?
O1 Mn1 O6 86.55(15) . 1_356 ?
N1 Mn1 O6 85.86(17) 2_466 1_356 ?
N1 Mn1 O6 94.14(17) . 1_356 ?
O6 Mn1 O6 180.0 2_665 1_356 ?
C1 O1 Mn1 142.7(4) . . ?
C1 O2 Mn2 128.6(4) . 1_466 ?
C22 O3 Mn2 130.7(4) . . ?
C29 O5 Mn2 94.5(4) . 1_665 ?
C29 O6 Mn2 89.5(4) . 1_665 ?
C29 O6 Mn1 139.9(4) . 1_754 ?
Mn2 O6 Mn1 110.12(16) 1_665 1_754 ?
C32 N1 C30 104.6(5) . . ?
C32 N1 Mn1 117.3(4) . . ?
C30 N1 Mn1 138.1(4) . . ?
C41 N2 C40 104.5(5) . . ?
C41 N2 Mn2 124.4(5) . 1_556 ?
C40 N2 Mn2 131.0(4) . 1_556 ?
C32 N3 C31 106.6(5) . . ?
C32 N3 C33 126.0(5) . . ?
C31 N3 C33 127.1(5) . . ?
C41 N4 C39 106.3(5) . . ?
C41 N4 C36 126.0(5) . . ?
C39 N4 C36 127.5(5) . . ?
C8 N5 C5 127.9(5) . . ?
C8 N5 H5A 116.1 . . ?
C5 N5 H5A 116.1 . . ?
C15 N6 C16 128.1(5) . . ?
C15 N6 H6B 115.9 . . ?
C16 N6 H6B 115.9 . . ?
C23 N7 C42 128.8(5) . . ?
C23 N7 H7B 115.6 . . ?
C42 N7 H7B 115.6 . . ?
C28 C42 C24 118.8(5) . . ?
C28 C42 N7 117.8(5) . . ?
C24 C42 N7 123.4(5) . . ?
O1 C1 O2 124.1(5) . . ?
O1 C1 C2 118.3(5) . . ?
O2 C1 C2 117.6(5) . . ?
C3 C2 C7 116.6(5) . . ?
C3 C2 C1 123.5(5) . . ?
C7 C2 C1 119.8(5) . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 N5 124.4(5) . . ?
C6 C5 N5 116.2(5) . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C2 122.2(5) . . ?
C6 C7 H7A 118.9 . . ?
C2 C7 H7A 118.9 . . ?
O7 C8 N5 122.7(5) . . ?
O7 C8 C9 120.2(5) . . ?
N5 C8 C9 116.9(5) . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 C8 117.6(5) . . ?
C14 C9 C8 123.3(5) . . ?
C9 C10 C11 122.1(5) . . ?
C9 C10 H10A 118.9 . . ?
C11 C10 H10A 118.9 . . ?
C10 C11 C12 118.7(5) . . ?
C10 C11 C23 116.8(5) . . ?
C12 C11 C23 124.2(5) . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 C15 121.5(5) . . ?
C12 C13 C15 118.4(5) . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
O8 C15 N6 124.8(5) . . ?
O8 C15 C13 121.6(5) . . ?
N6 C15 C13 113.6(5) . . ?
C17 C16 C21 118.4(5) . . ?
C17 C16 N6 117.0(5) . . ?
C21 C16 N6 124.6(6) . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 C22 121.5(6) . . ?
C20 C19 C22 120.8(5) . . ?
C21 C20 C19 121.8(6) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C16 120.0(6) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
O4 C22 O3 125.6(6) . . ?
O4 C22 C19 119.0(6) . . ?
O3 C22 C19 115.4(6) . . ?
O9 C23 N7 123.2(5) . . ?
O9 C23 C11 119.8(5) . . ?
N7 C23 C11 117.0(5) . . ?
C42 C24 C25 118.8(6) . . ?
C42 C24 H24A 120.6 . . ?
C25 C24 H24A 120.6 . . ?
C24 C25 C26 122.6(6) . . ?
C24 C25 H25A 118.7 . . ?
C26 C25 H25A 118.7 . . ?
C27 C26 C25 117.2(5) . . ?
C27 C26 C29 121.7(5) . . ?
C25 C26 C29 121.2(6) . . ?
C28 C27 C26 121.4(6) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C42 121.1(6) . . ?
C27 C28 H28A 119.4 . . ?
C42 C28 H28A 119.4 . . ?
O5 C29 O6 118.7(6) . . ?
O5 C29 C26 120.1(6) . . ?
O6 C29 C26 121.2(6) . . ?
C31 C30 N1 110.1(5) . . ?
C31 C30 H30A 124.9 . . ?
N1 C30 H30A 124.9 . . ?
C30 C31 N3 106.0(5) . . ?
C30 C31 H31A 127.0 . . ?
N3 C31 H31A 127.0 . . ?
N1 C32 N3 112.6(5) . . ?
N1 C32 H32A 123.7 . . ?
N3 C32 H32A 123.7 . . ?
C34 C33 C38 120.6(6) . . ?
C34 C33 N3 119.9(5) . . ?
C38 C33 N3 119.5(5) . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C36 C35 C34 119.9(6) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 N4 120.1(6) . . ?
C35 C36 N4 119.7(6) . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C33 119.6(6) . . ?
C37 C38 H38A 120.2 . . ?
C33 C38 H38A 120.2 . . ?
C40 C39 N4 105.5(6) . . ?
C40 C39 H39A 127.2 . . ?
N4 C39 H39A 127.2 . . ?
C39 C40 N2 111.1(6) . . ?
C39 C40 H40A 124.5 . . ?
N2 C40 H40A 124.5 . . ?
N2 C41 N4 112.6(6) . . ?
N2 C41 H41 123.7 . . ?
N4 C41 H41 123.7 . . ?
O3 Mn2 O2 103.35(18) . 1_644 ?
O3 Mn2 N2 99.50(19) . 1_554 ?
O2 Mn2 N2 99.74(19) 1_644 1_554 ?
O3 Mn2 O5 97.65(19) . 1_445 ?
O2 Mn2 O5 157.05(17) 1_644 1_445 ?
N2 Mn2 O5 85.68(18) 1_554 1_445 ?
O3 Mn2 O6 129.69(17) . 1_445 ?
O2 Mn2 O6 101.29(15) 1_644 1_445 ?
N2 Mn2 O6 118.55(17) 1_554 1_445 ?
O5 Mn2 O6 57.32(15) 1_445 1_445 ?
C45 N8 C44 121.5(13) . . ?
C45 N8 C43 115.8(13) . . ?
C44 N8 C43 122.7(13) . . ?
O10 C45 N8 115.4(15) . . ?
O10 C45 H44 122.3 . . ?
N8 C45 H44 122.3 . . ?
N8 C43 H42A 109.5 . . ?
N8 C43 H42B 109.5 . . ?
H42A C43 H42B 109.5 . . ?
N8 C43 H42C 109.5 . . ?
H42A C43 H42C 109.5 . . ?
H42B C43 H42C 109.5 . . ?
N8 C44 H43A 109.5 . . ?
N8 C44 H43B 109.5 . . ?
H43A C44 H43B 109.5 . . ?
N8 C44 H43C 109.5 . . ?
H43A C44 H43C 109.5 . . ?
H43B C44 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.080
################# END