# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound3a
_database_code_depnum_ccdc_archive 'CCDC 1044567'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 Mg N2 O4'
_chemical_formula_sum            'C38 H40 Mg N2 O4'
_chemical_formula_weight         613.03

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'
Mg Mg 0.0486 0.0363 '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                   21.2856(16)
_cell_length_b                   7.6356(6)
_cell_length_c                   18.3690(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.092(6)
_cell_angle_gamma                90.00
_cell_volume                     2981.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3053
_cell_measurement_theta_min      2.8289
_cell_measurement_theta_max      29.1658

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.91974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6238
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         29.22
_reflns_number_total             3427
_reflns_number_gt                2392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.0955P)²+0.0000P] 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       ?
_refine_ls_number_reflns         3427
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Mg Mg 0.2500 0.2500 0.0000 0.0138(2) Uani 1 2 d S . .
O1 O 0.32344(7) 0.20315(18) 0.08260(7) 0.0188(3) Uani 1 1 d . . .
O2 O 0.20398(7) 0.02147(18) 0.05048(8) 0.0205(3) Uani 1 1 d . . .
N N 0.21205(8) 0.4007(2) 0.08188(9) 0.0159(4) Uani 1 1 d . . .
C1 C 0.14948(9) 0.4195(2) 0.09748(11) 0.0155(4) Uani 1 1 d . . .
C2 C 0.09546(9) 0.3601(3) 0.05807(11) 0.0194(4) Uani 1 1 d . . .
H2A H 0.0988 0.3023 0.0139 0.023 Uiso 1 1 calc R . .
C3 C 0.03704(10) 0.3881(3) 0.08559(12) 0.0238(5) Uani 1 1 d . . .
H3A H 0.0010 0.3493 0.0596 0.029 Uiso 1 1 calc R . .
C4 C 0.03166(10) 0.4744(3) 0.15208(12) 0.0236(5) Uani 1 1 d . . .
H4A H -0.0080 0.4924 0.1697 0.028 Uiso 1 1 calc R . .
C5 C 0.08405(10) 0.5331(3) 0.19200(11) 0.0215(5) Uani 1 1 d . . .
H5A H 0.0798 0.5910 0.2360 0.026 Uiso 1 1 calc R . .
C6 C 0.14421(10) 0.5050(3) 0.16574(11) 0.0180(4) Uani 1 1 d . . .
C7 C 0.20608(10) 0.5386(3) 0.19267(11) 0.0194(4) Uani 1 1 d . . .
H7A H 0.2183 0.5944 0.2362 0.023 Uiso 1 1 calc R . .
C8 C 0.24541(9) 0.4718(2) 0.14131(10) 0.0162(4) Uani 1 1 d . . .
C9 C 0.31485(10) 0.4718(3) 0.14947(10) 0.0170(4) Uani 1 1 d . . .
C10 C 0.34570(10) 0.6078(3) 0.18720(11) 0.0202(4) Uani 1 1 d . . .
H10A H 0.3218 0.6958 0.2071 0.024 Uiso 1 1 calc R . .
C11 C 0.41047(10) 0.6165(3) 0.19607(11) 0.0238(5) Uani 1 1 d . . .
H11A H 0.4295 0.7094 0.2215 0.029 Uiso 1 1 calc R . .
C12 C 0.44678(10) 0.4870(3) 0.16709(12) 0.0260(5) Uani 1 1 d . . .
H12A H 0.4904 0.4930 0.1725 0.031 Uiso 1 1 calc R . .
C13 C 0.41803(10) 0.3476(3) 0.12985(11) 0.0222(5) Uani 1 1 d . . .
H13A H 0.4422 0.2593 0.1106 0.027 Uiso 1 1 calc R . .
C14 C 0.35307(9) 0.3412(3) 0.12168(10) 0.0169(4) Uani 1 1 d . . .
C16 C 0.19156(11) 0.0130(3) 0.12742(11) 0.0227(5) Uani 1 1 d . . .
H16A H 0.1983 0.1264 0.1503 0.027 Uiso 1 1 calc R . .
H16B H 0.2190 -0.0719 0.1523 0.027 Uiso 1 1 calc R . .
C17 C 0.12340(11) -0.0420(3) 0.13040(13) 0.0274(5) Uani 1 1 d . . .
H17A H 0.0966 0.0585 0.1375 0.033 Uiso 1 1 calc R . .
H17B H 0.1181 -0.1251 0.1695 0.033 Uiso 1 1 calc R . .
C18 C 0.10823(11) -0.1272(3) 0.05565(13) 0.0300(5) Uani 1 1 d . . .
H18A H 0.0914 -0.2443 0.0610 0.036 Uiso 1 1 calc R . .
H18B H 0.0783 -0.0574 0.0265 0.036 Uiso 1 1 calc R . .
C19 C 0.17187(12) -0.1322(3) 0.02180(12) 0.0267(5) Uani 1 1 d . . .
H19A H 0.1948 -0.2378 0.0359 0.032 Uiso 1 1 calc R . .
H19B H 0.1670 -0.1273 -0.0310 0.032 Uiso 1 1 calc R . .
C15 C 0.34717(10) 0.0299(3) 0.10047(12) 0.0224(5) Uani 1 1 d . . .
H15A H 0.3797 0.0383 0.1386 0.034 Uiso 1 1 calc R . .
H15B H 0.3640 -0.0218 0.0581 0.034 Uiso 1 1 calc R . .
H15C H 0.3135 -0.0416 0.1166 0.034 Uiso 1 1 calc R . .


_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
Mg N 2.0907(16) 7 ?
Mg N 2.0907(16) . ?
Mg O1 2.1489(14) . ?
Mg O1 2.1489(14) 7 ?
Mg O2 2.2276(14) . ?
Mg O2 2.2276(14) 7 ?
O1 C14 1.406(2) . ?
O1 C15 1.447(2) . ?
O2 C19 1.443(2) . ?
O2 C16 1.453(2) . ?
N C8 1.381(2) . ?
N C1 1.385(2) . ?
C1 C2 1.401(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.384(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.409(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.405(3) . ?
C7 C8 1.391(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.478(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.381(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.384(3) . ?
C13 H13A 0.9300 . ?
C16 C17 1.514(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.538(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.521(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
N Mg N 180.00(12) 7 . ?
N Mg O1 96.99(6) 7 . ?
N Mg O1 83.01(6) . . ?
N Mg O1 83.01(6) 7 7 ?
N Mg O1 96.99(6) . 7 ?
O1 Mg O1 180.00(10) . 7 ?
N Mg O2 93.66(6) 7 . ?
N Mg O2 86.34(6) . . ?
O1 Mg O2 83.98(5) . . ?
O1 Mg O2 96.02(5) 7 . ?
N Mg O2 86.34(6) 7 7 ?
N Mg O2 93.66(6) . 7 ?
O1 Mg O2 96.02(5) . 7 ?
O1 Mg O2 83.98(5) 7 7 ?
O2 Mg O2 180.00(10) . 7 ?
C14 O1 C15 115.35(15) . . ?
C14 O1 Mg 121.67(11) . . ?
C15 O1 Mg 122.95(12) . . ?
C19 O2 C16 102.20(15) . . ?
C19 O2 Mg 134.04(12) . . ?
C16 O2 Mg 123.16(12) . . ?
C8 N C1 104.78(16) . . ?
C8 N Mg 125.66(13) . . ?
C1 N Mg 128.25(13) . . ?
N C1 C2 129.16(18) . . ?
N C1 C6 110.62(17) . . ?
C2 C1 C6 120.14(18) . . ?
C3 C2 C1 119.33(19) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C7 C6 C5 134.7(2) . . ?
C7 C6 C1 106.07(17) . . ?
C5 C6 C1 119.20(19) . . ?
C8 C7 C6 106.33(18) . . ?
C8 C7 H7A 126.8 . . ?
C6 C7 H7A 126.8 . . ?
N C8 C7 112.18(18) . . ?
N C8 C9 123.30(17) . . ?
C7 C8 C9 124.50(18) . . ?
C10 C9 C14 116.38(18) . . ?
C10 C9 C8 119.50(18) . . ?
C14 C9 C8 124.11(17) . . ?
C11 C10 C9 122.39(19) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
C12 C11 C10 119.74(19) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C9 122.16(19) . . ?
C13 C14 O1 120.00(18) . . ?
C9 C14 O1 117.81(17) . . ?
O2 C16 C17 105.81(17) . . ?
O2 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O2 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 103.92(18) . . ?
C16 C17 H17A 111.0 . . ?
C18 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C18 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
C19 C18 C17 103.11(18) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
O2 C19 C18 104.19(17) . . ?
O2 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
O2 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.845
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound3b
_database_code_depnum_ccdc_archive 'CCDC 1044568'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H40 Mg N2 O2 S2'
_chemical_formula_sum            'C38 H40 Mg N2 O2 S2'
_chemical_formula_weight         645.15

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9449(4)
_cell_length_b                   14.0155(3)
_cell_length_c                   15.4168(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.830(2)
_cell_angle_gamma                90.00
_cell_volume                     3221.99(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6454
_cell_measurement_theta_min      2.8919
_cell_measurement_theta_max      29.0835

_exptl_crystal_description       parallelpied
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.51
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98962
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12852
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         29.15
_reflns_number_total             7331
_reflns_number_gt                5066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2sigma(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)+(0.1008P)²+0.0000P] 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       ?
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Mg Mg 0.49761(6) 0.35416(5) 0.26041(5) 0.01976(19) Uani 1 1 d . . .
S1 S 0.61572(4) 0.39777(5) 0.13525(4) 0.02593(17) Uani 1 1 d . . .
S2 S 0.36917(4) 0.37333(4) 0.12408(4) 0.02383(16) Uani 1 1 d . . .
O1 O 0.39928(12) 0.36027(12) 0.34940(10) 0.0225(4) Uani 1 1 d . . .
O2 O 0.60392(12) 0.31052(12) 0.34202(11) 0.0257(4) Uani 1 1 d . . .
N1 N 0.52756(15) 0.50309(14) 0.27005(14) 0.0247(5) Uani 1 1 d . . .
N2 N 0.46006(14) 0.21210(13) 0.22601(12) 0.0211(4) Uani 1 1 d . . .
C1 C 0.46657(17) 0.57208(16) 0.29271(15) 0.0197(5) Uani 1 1 d . . .
C2 C 0.37292(18) 0.56796(17) 0.29015(17) 0.0247(5) Uani 1 1 d . . .
H2A H 0.3428 0.5128 0.2716 0.030 Uiso 1 1 calc R . .
C3 C 0.32579(19) 0.64659(19) 0.31539(18) 0.0303(6) Uani 1 1 d . . .
H3A H 0.2635 0.6442 0.3132 0.036 Uiso 1 1 calc R . .
C4 C 0.36963(19) 0.72942(18) 0.34412(18) 0.0285(6) Uani 1 1 d . . .
H4A H 0.3363 0.7812 0.3616 0.034 Uiso 1 1 calc R . .
C5 C 0.46126(18) 0.73562(18) 0.34705(16) 0.0262(6) Uani 1 1 d . . .
H5A H 0.4903 0.7913 0.3660 0.031 Uiso 1 1 calc R . .
C6 C 0.51074(17) 0.65676(17) 0.32104(15) 0.0221(5) Uani 1 1 d . . .
C7 C 0.60310(18) 0.63987(19) 0.31308(18) 0.0284(6) Uani 1 1 d . . .
H7A H 0.6498 0.6825 0.3260 0.034 Uiso 1 1 calc R . .
C8 C 0.61058(18) 0.54877(18) 0.28271(17) 0.0252(5) Uani 1 1 d . . .
C9 C 0.69851(18) 0.50575(18) 0.26475(17) 0.0273(6) Uani 1 1 d . . .
C10 C 0.77805(15) 0.54050(16) 0.31455(15) 0.0164(5) Uani 1 1 d . . .
H10A H 0.7721 0.5853 0.3583 0.020 Uiso 1 1 calc R . .
C11 C 0.8612(2) 0.5081(2) 0.2977(2) 0.0389(7) Uani 1 1 d . . .
H11A H 0.9114 0.5302 0.3307 0.047 Uiso 1 1 calc R . .
C12 C 0.8714(2) 0.4424(2) 0.2316(2) 0.0425(8) Uani 1 1 d . . .
H12A H 0.9284 0.4208 0.2204 0.051 Uiso 1 1 calc R . .
C13 C 0.79787(19) 0.4093(2) 0.1828(2) 0.0330(6) Uani 1 1 d . . .
H13A H 0.8055 0.3663 0.1380 0.040 Uiso 1 1 calc R . .
C14 C 0.71067(19) 0.43963(19) 0.19972(17) 0.0287(6) Uani 1 1 d . . .
C15 C 0.6628(2) 0.3110(2) 0.06732(19) 0.0350(6) Uani 1 1 d . . .
H15A H 0.7017 0.3419 0.0290 0.052 Uiso 1 1 calc R . .
H15B H 0.6155 0.2789 0.0337 0.052 Uiso 1 1 calc R . .
H15C H 0.6965 0.2654 0.1027 0.052 Uiso 1 1 calc R . .
C16 C 0.44273(17) 0.14354(17) 0.28760(16) 0.0225(5) Uani 1 1 d . . .
C17 C 0.4556(2) 0.14949(18) 0.37883(17) 0.0299(6) Uani 1 1 d . . .
H17A H 0.4800 0.2040 0.4054 0.036 Uiso 1 1 calc R . .
C18 C 0.4313(2) 0.07291(19) 0.42750(19) 0.0350(7) Uani 1 1 d . . .
H18A H 0.4387 0.0763 0.4878 0.042 Uiso 1 1 calc R . .
C19 C 0.3955(2) -0.0107(2) 0.3883(2) 0.0349(7) Uani 1 1 d . . .
H19A H 0.3792 -0.0613 0.4229 0.042 Uiso 1 1 calc R . .
C20 C 0.38433(19) -0.01814(18) 0.29914(19) 0.0303(6) Uani 1 1 d . . .
H20A H 0.3612 -0.0737 0.2734 0.036 Uiso 1 1 calc R . .
C21 C 0.40833(17) 0.05897(17) 0.24758(17) 0.0234(5) Uani 1 1 d . . .
C22 C 0.40617(17) 0.07633(17) 0.15689(17) 0.0249(5) Uani 1 1 d . . .
H22A H 0.3876 0.0341 0.1128 0.030 Uiso 1 1 calc R . .
C23 C 0.43700(16) 0.16785(17) 0.14702(16) 0.0212(5) Uani 1 1 d . . .
C24 C 0.44908(17) 0.21408(18) 0.06308(16) 0.0227(5) Uani 1 1 d . . .
C25 C 0.4836(2) 0.1603(2) -0.00329(17) 0.0315(6) Uani 1 1 d . . .
H25A H 0.4978 0.0965 0.0069 0.038 Uiso 1 1 calc R . .
C26 C 0.4974(2) 0.1996(2) -0.08432(18) 0.0403(7) Uani 1 1 d . . .
H26A H 0.5190 0.1621 -0.1280 0.048 Uiso 1 1 calc R . .
C27 C 0.4787(2) 0.2944(2) -0.09897(17) 0.0367(7) Uani 1 1 d . . .
H27A H 0.4900 0.3219 -0.1521 0.044 Uiso 1 1 calc R . .
C28 C 0.44322(18) 0.3493(2) -0.03513(16) 0.0294(6) Uani 1 1 d . . .
H28A H 0.4308 0.4134 -0.0456 0.035 Uiso 1 1 calc R . .
C29 C 0.42592(16) 0.30923(18) 0.04470(15) 0.0223(5) Uani 1 1 d . . .
C30 C 0.3510(2) 0.4887(2) 0.07544(19) 0.0352(7) Uani 1 1 d . . .
H30A H 0.3048 0.4844 0.0293 0.053 Uiso 1 1 calc R . .
H30B H 0.4055 0.5106 0.0525 0.053 Uiso 1 1 calc R . .
H30C H 0.3330 0.5329 0.1185 0.053 Uiso 1 1 calc R . .
C31 C 0.30843(19) 0.3239(2) 0.33367(19) 0.0327(6) Uani 1 1 d . . .
H31A H 0.3091 0.2578 0.3151 0.039 Uiso 1 1 calc R . .
H31B H 0.2752 0.3613 0.2895 0.039 Uiso 1 1 calc R . .
C32 C 0.2676(3) 0.3332(3) 0.4203(2) 0.0557(10) Uani 1 1 d . . .
H32A H 0.2036 0.3447 0.4124 0.067 Uiso 1 1 calc R . .
H32B H 0.2779 0.2760 0.4549 0.067 Uiso 1 1 calc R . .
C33 C 0.3147(2) 0.4167(3) 0.4622(2) 0.0515(9) Uani 1 1 d . . .
H33A H 0.3120 0.4152 0.5249 0.062 Uiso 1 1 calc R . .
H33B H 0.2897 0.4764 0.4399 0.062 Uiso 1 1 calc R . .
C34 C 0.4092(2) 0.4026(2) 0.43618(16) 0.0316(6) Uani 1 1 d . . .
H34A H 0.4406 0.4631 0.4348 0.038 Uiso 1 1 calc R . .
H34B H 0.4421 0.3602 0.4765 0.038 Uiso 1 1 calc R . .
C35 C 0.64041(19) 0.3529(2) 0.42327(16) 0.0302(6) Uani 1 1 d . . .
H35A H 0.6034 0.3372 0.4706 0.036 Uiso 1 1 calc R . .
H35B H 0.6438 0.4218 0.4182 0.036 Uiso 1 1 calc R . .
C36 C 0.7328(2) 0.3103(3) 0.4386(2) 0.0461(8) Uani 1 1 d . . .
H36A H 0.7770 0.3465 0.4090 0.055 Uiso 1 1 calc R . .
H36B H 0.7510 0.3072 0.5001 0.055 Uiso 1 1 calc R . .
C37 C 0.7204(2) 0.2124(2) 0.4003(2) 0.0463(8) Uani 1 1 d . . .
H37A H 0.6918 0.1700 0.4397 0.056 Uiso 1 1 calc R . .
H37B H 0.7773 0.1851 0.3861 0.056 Uiso 1 1 calc R . .
C38 C 0.66078(19) 0.2310(2) 0.31963(19) 0.0327(6) Uani 1 1 d . . .
H38A H 0.6961 0.2477 0.2713 0.039 Uiso 1 1 calc R . .
H38B H 0.6249 0.1752 0.3039 0.039 Uiso 1 1 calc R . .


_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
Mg O2 2.0529(19) . ?
Mg O1 2.0782(19) . ?
Mg N2 2.126(2) . ?
Mg N1 2.138(2) . ?
Mg S2 2.7632(10) . ?
Mg S1 2.7690(10) . ?
S1 C14 1.777(3) . ?
S1 C15 1.780(3) . ?
S2 C29 1.778(3) . ?
S2 C30 1.796(3) . ?
O1 C31 1.455(3) . ?
O1 C34 1.462(3) . ?
O2 C38 1.457(3) . ?
O2 C35 1.459(3) . ?
N1 C1 1.389(3) . ?
N1 C8 1.398(3) . ?
N2 C16 1.387(3) . ?
N2 C23 1.389(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.413(3) . ?
C2 C3 1.378(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.403(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.414(4) . ?
C7 C8 1.367(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.488(4) . ?
C9 C14 1.386(4) . ?
C9 C10 1.455(4) . ?
C10 C11 1.365(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.371(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.411(4) . ?
C13 H13A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.409(3) . ?
C16 C21 1.417(3) . ?
C17 C18 1.372(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.408(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.402(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.417(4) . ?
C22 C23 1.375(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.469(3) . ?
C24 C25 1.397(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.394(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.373(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.382(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.393(3) . ?
C28 H28A 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.490(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.507(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.500(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.503(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

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
O2 Mg O1 99.21(8) . . ?
O2 Mg N2 93.12(8) . . ?
O1 Mg N2 90.96(8) . . ?
O2 Mg N1 95.65(8) . . ?
O1 Mg N1 93.89(8) . . ?
N2 Mg N1 169.17(9) . . ?
O2 Mg S2 164.80(6) . . ?
O1 Mg S2 90.70(6) . . ?
N2 Mg S2 75.10(6) . . ?
N1 Mg S2 95.14(7) . . ?
O2 Mg S1 89.40(6) . . ?
O1 Mg S1 164.32(6) . . ?
N2 Mg S1 101.70(6) . . ?
N1 Mg S1 72.10(6) . . ?
S2 Mg S1 83.76(3) . . ?
C14 S1 C15 102.86(14) . . ?
C14 S1 Mg 101.86(9) . . ?
C15 S1 Mg 123.67(11) . . ?
C29 S2 C30 103.49(13) . . ?
C29 S2 Mg 97.78(8) . . ?
C30 S2 Mg 118.88(11) . . ?
C31 O1 C34 109.33(19) . . ?
C31 O1 Mg 124.65(15) . . ?
C34 O1 Mg 126.01(16) . . ?
C38 O2 C35 108.9(2) . . ?
C38 O2 Mg 121.50(15) . . ?
C35 O2 Mg 129.39(16) . . ?
C1 N1 C8 103.7(2) . . ?
C1 N1 Mg 124.00(17) . . ?
C8 N1 Mg 129.53(17) . . ?
C16 N2 C23 104.12(19) . . ?
C16 N2 Mg 122.42(16) . . ?
C23 N2 Mg 133.04(16) . . ?
N1 C1 C2 129.5(2) . . ?
N1 C1 C6 111.2(2) . . ?
C2 C1 C6 119.3(2) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C7 133.9(2) . . ?
C1 C6 C7 105.7(2) . . ?
C8 C7 C6 106.8(2) . . ?
C8 C7 H7A 126.6 . . ?
C6 C7 H7A 126.6 . . ?
C7 C8 N1 112.5(2) . . ?
C7 C8 C9 122.4(2) . . ?
N1 C8 C9 125.1(2) . . ?
C14 C9 C10 117.6(2) . . ?
C14 C9 C8 124.4(2) . . ?
C10 C9 C8 117.8(2) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 S1 119.1(2) . . ?
C13 C14 S1 120.7(2) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 128.5(2) . . ?
N2 C16 C21 111.1(2) . . ?
C17 C16 C21 120.4(2) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 C16 119.8(2) . . ?
C20 C21 C22 134.6(2) . . ?
C16 C21 C22 105.6(2) . . ?
C23 C22 C21 106.5(2) . . ?
C23 C22 H22A 126.8 . . ?
C21 C22 H22A 126.8 . . ?
C22 C23 N2 112.6(2) . . ?
C22 C23 C24 124.8(2) . . ?
N2 C23 C24 122.5(2) . . ?
C25 C24 C29 117.6(2) . . ?
C25 C24 C23 118.7(2) . . ?
C29 C24 C23 123.7(2) . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C24 120.3(2) . . ?
C28 C29 S2 122.0(2) . . ?
C24 C29 S2 117.65(18) . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 104.5(2) . . ?
O1 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
O1 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C33 C32 C31 104.1(3) . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C32 C33 C34 101.8(3) . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
O1 C34 C33 104.9(2) . . ?
O1 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O1 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
O2 C35 C36 105.0(2) . . ?
O2 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
O2 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C37 C36 C35 102.3(3) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C36 C37 C38 102.6(2) . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37B 111.3 . . ?
C38 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
O2 C38 C37 105.1(2) . . ?
O2 C38 H38A 110.7 . . ?
C37 C38 H38A 110.7 . . ?
O2 C38 H38B 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.078

