 
data_mr7-18
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H73 Mn Mo6 N8 O27'
_chemical_formula_weight          1596.53
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mo'  'Mo'  -0.0483   2.7339
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mn'  'Mn'  -0.5299   2.8052
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'C'  'C'   0.0181   0.0091
 '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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    C2/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    29.0498(10)
_cell_length_b                    9.2853(3)
_cell_length_c                    24.0873(8)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.186(3)
_cell_angle_gamma                 90.00
_cell_volume                      6350.8(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     5829
_cell_measurement_theta_min       3.11
_cell_measurement_theta_max       27.1
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       none
_exptl_crystal_density_diffrn     1.670
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              3184
_exptl_absorpt_coefficient_mu     11.617
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.2931
_exptl_absorpt_correction_T_max   0.5943
_exptl_absorpt_process_details    
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Oxford Gemini A Ultra'
_diffrn_measurement_method        'ω & π scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             15048
_diffrn_reflns_av_R_equivalents   0.0720
_diffrn_reflns_av_sigmaI/netI     0.0597
_diffrn_reflns_limit_h_min        -30
_diffrn_reflns_limit_h_max        30
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          3.75
_diffrn_reflns_theta_max          54.31
_reflns_number_total              3874
_reflns_number_gt                 2593
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.1526P)²+50.1721P] where P=(Fo²+2Fc²)/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        none
_refine_ls_number_reflns          3874
_refine_ls_number_parameters      299
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1125
_refine_ls_R_factor_gt            0.0744
_refine_ls_wR_factor_ref          0.2425
_refine_ls_wR_factor_gt           0.2050
_refine_ls_goodness_of_fit_ref    1.053
_refine_ls_restrained_S_all       1.053
_refine_ls_shift/su_max           0.001
_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
Mo1 Mo 0.30011(4) 0.25171(13) 0.88591(5) 0.0496(5) Uani 1 1 d . . .
Mo2 Mo 0.34478(4) 0.45511(13) 0.99953(5) 0.0490(5) Uani 1 1 d . . .
Mo3 Mo 0.20615(4) 0.04462(13) 0.88790(5) 0.0473(5) Uani 1 1 d . . .
Mn1 Mn 0.2500 0.2500 1.0000 0.0401(8) Uani 1 2 d S . .
O1 O 0.1811(4) 0.0966(11) 0.8204(4) 0.062(3) Uani 1 1 d . . .
O2 O 0.2720(3) 0.0656(9) 0.8898(4) 0.049(2) Uani 1 1 d . . .
O3 O 0.2040(3) -0.1384(10) 0.8881(3) 0.051(2) Uani 1 1 d . . .
O4 O 0.2277(3) 0.2782(9) 0.9165(4) 0.046(2) Uani 1 1 d . . .
O5 O 0.3445(3) 0.4082(10) 1.0768(4) 0.053(3) Uani 1 1 d . . .
O6 O 0.2656(3) 0.4499(9) 1.0129(4) 0.042(2) Uani 1 1 d . . .
O7 O 0.3998(3) 0.4058(11) 0.9964(4) 0.060(3) Uani 1 1 d . . .
O8 O 0.3463(3) 0.6391(10) 1.0018(4) 0.054(3) Uani 1 1 d . . .
O9 O 0.3160(3) 0.2238(9) 0.9855(4) 0.049(2) Uani 1 1 d . . .
O10 O 0.3117(3) 0.4382(10) 0.9217(4) 0.053(3) Uani 1 1 d . . .
O11 O 0.2736(3) 0.3085(11) 0.8187(4) 0.058(3) Uani 1 1 d . . .
O12 O 0.3548(3) 0.1986(11) 0.8815(4) 0.057(3) Uani 1 1 d . . .
O13 O 0.4658(19) 0.318(6) 0.804(2) 0.069(15) Uiso 0.20 1 d P . .
O14 O 0.466(2) 0.080(7) 0.980(3) 0.083(17) Uiso 0.20 1 d P . .
N1 N 0.1534(4) 0.6011(13) 0.9229(5) 0.060(3) Uani 1 1 d . . .
H1A H 0.1454 0.6548 0.9510 0.089 Uiso 0.67 1 calc PR . .
H1B H 0.1270 0.5624 0.9008 0.089 Uiso 0.67 1 calc PR . .
H1C H 0.1681 0.6581 0.9012 0.089 Uiso 0.67 1 calc PR . .
N2 N 0.3293(5) 0.2591(13) 0.3250(5) 0.063(4) Uani 1 1 d . . .
N3 N 0.520(2) 0.132(8) 0.341(3) 0.11(2) Uiso 0.30 1 d P . .
N3' N 0.5255(16) 0.199(5) 0.3310(18) 0.049(12) Uiso 0.30 1 d P . .
N4 N 0.4009(6) 0.2703(18) 0.7410(7) 0.042(4) Uiso 0.60 1 d P . .
N5 N 0.5051(10) 0.271(3) 0.9582(12) 0.047(7) Uiso 0.40 1 d P . .
C1 C 0.1857(5) 0.4837(15) 0.9485(5) 0.047(4) Uani 1 1 d . . .
C2 C 0.1961(5) 0.4048(15) 0.8988(5) 0.043(3) Uani 1 1 d . . .
H2A H 0.2113 0.4713 0.8760 0.052 Uiso 1 1 calc R . .
H2B H 0.1662 0.3712 0.8746 0.052 Uiso 1 1 calc R . .
C3 C 0.3411(5) 0.0970(18) 1.0135(6) 0.059(4) Uani 1 1 d . . .
H3A H 0.3718 0.1283 1.0366 0.071 Uiso 1 1 calc R . .
H3B H 0.3475 0.0303 0.9840 0.071 Uiso 1 1 calc R . .
C4 C 0.2310(5) 0.5495(17) 0.9841(6) 0.059(4) Uani 1 1 d . . .
H4A H 0.2458 0.6096 0.9587 0.071 Uiso 1 1 calc R . .
H4B H 0.2222 0.6143 1.0127 0.071 Uiso 1 1 calc R . .
C5 C 0.3326(7) 0.1416(18) 0.2796(7) 0.079(5) Uani 1 1 d . . .
H5A H 0.3184 0.1783 0.2417 0.119 Uiso 1 1 calc R . .
H5B H 0.3157 0.0550 0.2874 0.119 Uiso 1 1 calc R . .
H5C H 0.3657 0.1177 0.2813 0.119 Uiso 1 1 calc R . .
C6 C 0.3466(7) 0.198(2) 0.3835(8) 0.090(6) Uiso 1 1 d . . .
H6A H 0.3798 0.1707 0.3883 0.135 Uiso 1 1 calc R . .
H6B H 0.3280 0.1122 0.3882 0.135 Uiso 1 1 calc R . .
H6C H 0.3432 0.2699 0.4120 0.135 Uiso 1 1 calc R . .
C7 C 0.3594(6) 0.3850(17) 0.3158(7) 0.068(5) Uani 1 1 d . . .
H7A H 0.3560 0.4624 0.3423 0.102 Uiso 1 1 calc R . .
H7B H 0.3493 0.4197 0.2767 0.102 Uiso 1 1 calc R . .
H7C H 0.3924 0.3548 0.3225 0.102 Uiso 1 1 calc R . .
C8 C 0.2793(6) 0.307(2) 0.3163(9) 0.104(7) Uani 1 1 d . . .
H8A H 0.2761 0.3764 0.3460 0.155 Uiso 1 1 calc R . .
H8B H 0.2590 0.2241 0.3180 0.155 Uiso 1 1 calc R . .
H8C H 0.2700 0.3537 0.2790 0.155 Uiso 1 1 calc R . .
C9 C 0.4137(12) 0.341(4) 0.6935(14) 0.049(9) Uiso 0.40 1 d P . .
H9A H 0.4290 0.4325 0.7058 0.074 Uiso 0.40 1 calc PR . .
H9B H 0.3853 0.3581 0.6640 0.074 Uiso 0.40 1 calc PR . .
H9C H 0.4354 0.2791 0.6781 0.074 Uiso 0.40 1 calc PR . .
C10 C 0.3539(7) 0.237(2) 0.7360(9) 0.036(5) Uiso 0.60 1 d P . .
H10A H 0.3476 0.2187 0.7737 0.054 Uiso 0.60 1 calc PR . .
H10B H 0.3463 0.1505 0.7124 0.054 Uiso 0.60 1 calc PR . .
H10C H 0.3345 0.3175 0.7182 0.054 Uiso 0.60 1 calc PR . .
C11 C 0.4650(11) 0.175(4) 0.9504(14) 0.042(8) Uiso 0.40 1 d P . .
H11 H 0.4382 0.1903 0.9208 0.050 Uiso 0.40 1 calc PR . .
C12 C 0.4919(16) 0.415(5) 0.931(2) 0.052(12) Uiso 0.30 1 d P . .
H12A H 0.5205 0.4681 0.9291 0.078 Uiso 0.30 1 calc PR . .
H12B H 0.4740 0.4691 0.9546 0.078 Uiso 0.30 1 calc PR . .
H12C H 0.4726 0.4011 0.8933 0.078 Uiso 0.30 1 calc PR . .
C13 C 0.5426(19) 0.234(6) 0.953(2) 0.069(15) Uiso 0.30 1 d P . .
H13A H 0.5418 0.2086 0.9137 0.103 Uiso 0.30 1 calc PR . .
H13B H 0.5523 0.1495 0.9776 0.103 Uiso 0.30 1 calc PR . .
H13C H 0.5652 0.3122 0.9650 0.103 Uiso 0.30 1 calc PR . .
C16 C 0.4273(18) 0.270(5) 0.789(2) 0.060(14) Uiso 0.30 1 d P . .
H16 H 0.4147 0.2250 0.8177 0.072 Uiso 0.30 1 calc PR . .
C19 C 0.464(2) 0.209(8) 0.336(3) 0.064(18) Uiso 0.25 1 d P . .
C20 C 0.4459(14) 0.138(5) 0.3294(16) 0.031(10) Uiso 0.30 1 d P . .
C21 C 0.555(3) 0.043(9) 0.324(4) 0.10(3) Uiso 0.25 1 d P . .
C22 C 0.560(4) 0.267(11) 0.333(5) 0.10(3) Uiso 0.20 1 d P . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo1 O12 1.689(9) . ?
Mo1 O11 1.722(9) . ?
Mo1 O2 1.922(9) . ?
Mo1 O10 1.931(9) . ?
Mo1 O9 2.360(9) . ?
Mo1 O4 2.385(9) . ?
Mo2 O7 1.681(9) . ?
Mo2 O8 1.709(10) . ?
Mo2 O5 1.914(9) . ?
Mo2 O10 1.924(9) . ?
Mo2 O9 2.303(9) . ?
Mo2 O6 2.390(9) . ?
Mo3 O3 1.701(9) . ?
Mo3 O1 1.705(9) . ?
Mo3 O5 1.898(10) 7_557 ?
Mo3 O2 1.915(9) . ?
Mo3 O4 2.321(9) . ?
Mo3 O6 2.357(9) 7_557 ?
Mn1 O6 1.920(9) 7_557 ?
Mn1 O6 1.920(9) . ?
Mn1 O4 1.996(9) . ?
Mn1 O4 1.996(9) 7_557 ?
Mn1 O9 2.034(10) 7_557 ?
Mn1 O9 2.034(10) . ?
O4 C2 1.497(15) . ?
O5 Mo3 1.898(10) 7_557 ?
O6 C4 1.433(17) . ?
O6 Mo3 2.357(9) 7_557 ?
O9 C3 1.472(16) . ?
O13 C16 1.19(6) . ?
O14 C11 1.13(6) . ?
N1 C1 1.485(18) . ?
N2 C8 1.49(2) . ?
N2 C7 1.503(18) . ?
N2 C6 1.50(2) . ?
N2 C5 1.562(18) . ?
N3 N3' 0.70(7) . ?
N3 C21 1.45(10) . ?
N3 C22 1.74(12) . ?
N3 C19 1.76(9) . ?
N3' C22 1.17(11) . ?
N3' C21 1.72(10) . ?
N3' C19 1.81(8) . ?
N4 C16 1.24(5) . ?
N4 C10 1.38(3) . ?
N4 C9 1.43(4) . ?
N5 C13 1.17(5) . ?
N5 C11 1.45(4) . ?
N5 C12 1.50(5) . ?
C1 C2 1.486(18) . ?
C1 C3 1.519(19) 7_557 ?
C1 C4 1.537(19) . ?
C3 C1 1.519(19) 7_557 ?
C19 C20 0.84(7) . ?
 
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
O12 Mo1 O11 105.6(5) . . ?
O12 Mo1 O2 98.9(5) . . ?
O11 Mo1 O2 102.2(4) . . ?
O12 Mo1 O10 102.2(5) . . ?
O11 Mo1 O10 98.4(5) . . ?
O2 Mo1 O10 145.2(4) . . ?
O12 Mo1 O9 92.8(4) . . ?
O11 Mo1 O9 160.4(4) . . ?
O2 Mo1 O9 81.1(3) . . ?
O10 Mo1 O9 70.5(4) . . ?
O12 Mo1 O4 162.4(4) . . ?
O11 Mo1 O4 90.6(4) . . ?
O2 Mo1 O4 70.5(3) . . ?
O10 Mo1 O4 81.5(4) . . ?
O9 Mo1 O4 72.1(3) . . ?
O7 Mo2 O8 104.8(5) . . ?
O7 Mo2 O5 100.5(4) . . ?
O8 Mo2 O5 101.6(4) . . ?
O7 Mo2 O10 102.6(4) . . ?
O8 Mo2 O10 96.7(4) . . ?
O5 Mo2 O10 145.7(4) . . ?
O7 Mo2 O9 93.4(4) . . ?
O8 Mo2 O9 160.4(4) . . ?
O5 Mo2 O9 81.6(4) . . ?
O10 Mo2 O9 72.0(3) . . ?
O7 Mo2 O6 162.3(4) . . ?
O8 Mo2 O6 92.0(4) . . ?
O5 Mo2 O6 70.2(3) . . ?
O10 Mo2 O6 80.4(4) . . ?
O9 Mo2 O6 70.8(3) . . ?
O3 Mo3 O1 106.1(5) . . ?
O3 Mo3 O5 101.4(4) . 7_557 ?
O1 Mo3 O5 98.4(5) . 7_557 ?
O3 Mo3 O2 97.9(4) . . ?
O1 Mo3 O2 102.5(4) . . ?
O5 Mo3 O2 146.2(4) 7_557 . ?
O3 Mo3 O4 160.2(4) . . ?
O1 Mo3 O4 93.0(4) . . ?
O5 Mo3 O4 80.6(4) 7_557 . ?
O2 Mo3 O4 72.1(3) . . ?
O3 Mo3 O6 91.4(4) . 7_557 ?
O1 Mo3 O6 161.4(4) . 7_557 ?
O5 Mo3 O6 71.2(3) 7_557 7_557 ?
O2 Mo3 O6 80.9(4) . 7_557 ?
O4 Mo3 O6 70.4(3) . 7_557 ?
O6 Mn1 O6 180.000(2) 7_557 . ?
O6 Mn1 O4 87.0(4) 7_557 . ?
O6 Mn1 O4 93.0(4) . . ?
O6 Mn1 O4 93.0(4) 7_557 7_557 ?
O6 Mn1 O4 87.0(4) . 7_557 ?
O4 Mn1 O4 180.000(3) . 7_557 ?
O6 Mn1 O9 86.8(4) 7_557 7_557 ?
O6 Mn1 O9 93.2(4) . 7_557 ?
O4 Mn1 O9 92.2(4) . 7_557 ?
O4 Mn1 O9 87.8(4) 7_557 7_557 ?
O6 Mn1 O9 93.2(4) 7_557 . ?
O6 Mn1 O9 86.8(4) . . ?
O4 Mn1 O9 87.8(4) . . ?
O4 Mn1 O9 92.2(4) 7_557 . ?
O9 Mn1 O9 180.000(3) 7_557 . ?
Mo3 O2 Mo1 121.5(5) . . ?
C2 O4 Mn1 116.0(7) . . ?
C2 O4 Mo3 122.6(7) . . ?
Mn1 O4 Mo3 100.7(3) . . ?
C2 O4 Mo1 121.4(7) . . ?
Mn1 O4 Mo1 100.2(4) . . ?
Mo3 O4 Mo1 90.7(3) . . ?
Mo3 O5 Mo2 123.1(5) 7_557 . ?
C4 O6 Mn1 115.4(8) . . ?
C4 O6 Mo3 122.4(8) . 7_557 ?
Mn1 O6 Mo3 101.8(4) . 7_557 ?
C4 O6 Mo2 121.1(8) . . ?
Mn1 O6 Mo2 101.5(4) . . ?
Mo3 O6 Mo2 89.8(3) 7_557 . ?
C3 O9 Mn1 114.3(8) . . ?
C3 O9 Mo2 123.3(8) . . ?
Mn1 O9 Mo2 100.9(4) . . ?
C3 O9 Mo1 121.7(8) . . ?
Mn1 O9 Mo1 99.9(4) . . ?
Mo2 O9 Mo1 91.9(3) . . ?
Mo2 O10 Mo1 120.8(5) . . ?
C8 N2 C7 108.9(14) . . ?
C8 N2 C6 111.7(15) . . ?
C7 N2 C6 110.1(13) . . ?
C8 N2 C5 108.2(13) . . ?
C7 N2 C5 108.5(13) . . ?
C6 N2 C5 109.4(13) . . ?
N3' N3 C21 101(9) . . ?
N3' N3 C22 28(7) . . ?
C21 N3 C22 82(6) . . ?
N3' N3 C19 83(9) . . ?
C21 N3 C19 156(6) . . ?
C22 N3 C19 109(6) . . ?
N3 N3' C22 136(10) . . ?
N3 N3' C21 55(8) . . ?
C22 N3' C21 91(6) . . ?
N3 N3' C19 74(8) . . ?
C22 N3' C19 144(7) . . ?
C21 N3' C19 125(5) . . ?
C16 N4 C10 119(3) . . ?
C16 N4 C9 122(3) . . ?
C10 N4 C9 117(2) . . ?
C13 N5 C11 123(4) . . ?
C13 N5 C12 112(4) . . ?
C11 N5 C12 112(3) . . ?
N1 C1 C2 104.2(10) . . ?
N1 C1 C3 104.6(12) . 7_557 ?
C2 C1 C3 117.3(13) . 7_557 ?
N1 C1 C4 109.3(12) . . ?
C2 C1 C4 110.5(12) . . ?
C3 C1 C4 110.4(12) 7_557 . ?
C1 C2 O4 112.0(10) . . ?
O9 C3 C1 113.8(12) . 7_557 ?
O6 C4 C1 116.3(13) . . ?
O14 C11 N5 118(4) . . ?
O13 C16 N4 130(6) . . ?
C20 C19 N3 103(7) . . ?
C20 C19 N3' 122(7) . . ?
N3 C19 N3' 22(2) . . ?
N3 C21 N3' 23(3) . . ?
N3' C22 N3 16(4) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              54.31
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.60 
_refine_diff_density_min   -0.97 
_refine_diff_density_rms    0.22 
