# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sg775_0m
_database_code_depnum_ccdc_archive 'CCDC 1961128'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Mg(OR)(sec-Bu)(THF)2
_chemical_name_common            'compound 2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H47.25 Mg O3'
_chemical_formula_weight         444.21

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'
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   P21/c

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

_cell_length_a                   8.7017(3)
_cell_length_b                   27.6498(10)
_cell_length_c                   11.5771(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.557(2)
_cell_angle_gamma                90.00
_cell_volume                     2696.03(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6234
_cell_measurement_theta_min      1.47
_cell_measurement_theta_max      27.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             981
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9780
_exptl_absorpt_correction_T_max  0.9867
_exptl_absorpt_process_details   SADABS

_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  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60690
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.60
_reflns_number_total             6234
_reflns_number_gt                4779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0583P)²+1.6086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6234
_refine_ls_number_parameters     364
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.988
_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
Mg1 Mg 0.60707(6) 0.093196(19) 0.21288(5) 0.02469(14) Uani 1 1 d U . .
O1 O 0.61949(13) 0.13190(4) 0.34358(9) 0.0241(2) Uani 1 1 d U A .
O2 O 0.76155(16) 0.12493(4) 0.12772(11) 0.0380(3) Uani 1 1 d U A .
O3 O 0.76694(13) 0.03742(4) 0.26192(10) 0.0297(3) Uani 1 1 d U A .
C1 C 1.0417(2) 0.19303(8) 0.68096(18) 0.0428(5) Uani 1 1 d U . .
H1 H 1.1421 0.2005 0.7328 0.051 Uiso 1 1 calc R . .
C2 C 1.0315(2) 0.16785(8) 0.5768(2) 0.0486(5) Uani 1 1 d U . .
H2 H 1.1259 0.1579 0.5565 0.058 Uiso 1 1 calc R . .
C3 C 0.88533(19) 0.15686(7) 0.50126(16) 0.0331(4) Uani 1 1 d U . .
H3 H 0.8816 0.1401 0.4290 0.040 Uiso 1 1 calc R . .
C4 C 0.74434(16) 0.16966(5) 0.52803(12) 0.0194(3) Uani 1 1 d U A .
C5 C 0.58581(16) 0.15368(5) 0.44123(12) 0.0188(3) Uani 1 1 d U . .
C6 C 0.8045(3) 0.10132(7) 0.02775(19) 0.0492(5) Uani 1 1 d U . .
H6A H 0.7129 0.0834 -0.0217 0.059 Uiso 1 1 calc R A .
H6B H 0.8933 0.0784 0.0566 0.059 Uiso 1 1 calc R . .
C7 C 0.8532(2) 0.14123(7) -0.04221(16) 0.0393(4) Uani 1 1 d U A .
H7A H 0.7603 0.1553 -0.0999 0.047 Uiso 1 1 calc R . .
H7B H 0.9308 0.1298 -0.0857 0.047 Uiso 1 1 calc R . .
C8 C 0.3460(12) 0.1306(3) -0.0453(7) 0.105(3) Uani 0.690(8) 1 d PU A 1
H8A H 0.4255 0.1505 0.0095 0.158 Uiso 0.690(8) 1 calc PR A 1
H8B H 0.2592 0.1513 -0.0888 0.158 Uiso 0.690(8) 1 calc PR A 1
H8C H 0.3954 0.1144 -0.1021 0.158 Uiso 0.690(8) 1 calc PR A 1
C9 C 0.2813(4) 0.09313(16) 0.0250(4) 0.0688(17) Uani 0.690(8) 1 d PU A 1
H9A H 0.1960 0.0749 -0.0305 0.083 Uiso 0.690(8) 1 calc PR A 1
H9B H 0.2332 0.1099 0.0828 0.083 Uiso 0.690(8) 1 calc PR A 1
C10 C 0.4043(4) 0.05763(15) 0.0922(3) 0.0332(8) Uani 0.690(8) 1 d PU A 1
H10 H 0.4482 0.0416 0.0300 0.040 Uiso 0.690(8) 1 calc PR A 1
C11 C 0.3064(9) 0.0178(3) 0.1369(8) 0.0665(19) Uani 0.690(8) 1 d PU A 1
H11A H 0.2586 0.0315 0.1978 0.100 Uiso 0.690(8) 1 calc PR A 1
H11B H 0.3766 -0.0090 0.1712 0.100 Uiso 0.690(8) 1 calc PR A 1
H11C H 0.2224 0.0060 0.0697 0.100 Uiso 0.690(8) 1 calc PR A 1
C50 C 0.4185(9) 0.0797(3) 0.0599(7) 0.0371(19) Uani 0.310(8) 1 d PDU A 2
H50 H 0.4600 0.0544 0.0139 0.044 Uiso 0.310(8) 1 calc PR A 2
C51 C 0.370(2) 0.1221(5) -0.0275(10) 0.058(3) Uani 0.310(8) 1 d PDU A 2
H51A H 0.2883 0.1113 -0.0975 0.087 Uiso 0.310(8) 1 calc PR A 2
H51B H 0.4626 0.1338 -0.0526 0.087 Uiso 0.310(8) 1 calc PR A 2
H51C H 0.3269 0.1484 0.0119 0.087 Uiso 0.310(8) 1 calc PR A 2
C52 C 0.2745(8) 0.0575(4) 0.0873(8) 0.061(3) Uani 0.310(8) 1 d PDU A 2
H52A H 0.1964 0.0482 0.0127 0.073 Uiso 0.310(8) 1 calc PR A 2
H52B H 0.2236 0.0807 0.1312 0.073 Uiso 0.310(8) 1 calc PR A 2
C61 C 0.334(2) 0.0115(5) 0.1663(17) 0.079(6) Uani 0.310(8) 1 d PDU A 2
H61A H 0.4025 -0.0079 0.1291 0.118 Uiso 0.310(8) 1 calc PR A 2
H61B H 0.2420 -0.0079 0.1729 0.118 Uiso 0.310(8) 1 calc PR A 2
H61C H 0.3934 0.0216 0.2461 0.118 Uiso 0.310(8) 1 calc PR A 2
C12 C 0.7258(8) -0.0130(2) 0.2434(7) 0.0378(12) Uani 0.618(9) 1 d PU A 3
H12A H 0.6995 -0.0211 0.1573 0.045 Uiso 0.618(9) 1 calc PR A 3
H12B H 0.6334 -0.0209 0.2753 0.045 Uiso 0.618(9) 1 calc PR A 3
C13 C 0.8714(4) -0.04048(11) 0.3101(4) 0.0385(11) Uani 0.618(9) 1 d PU A 3
H13A H 0.8703 -0.0461 0.3943 0.046 Uiso 0.618(9) 1 calc PR A 3
H13B H 0.8815 -0.0719 0.2714 0.046 Uiso 0.618(9) 1 calc PR A 3
C14 C 1.0005(5) -0.00615(16) 0.3002(6) 0.0544(15) Uani 0.618(9) 1 d PU A 3
H14A H 1.0258 -0.0092 0.2218 0.065 Uiso 0.618(9) 1 calc PR A 3
H14B H 1.0980 -0.0119 0.3643 0.065 Uiso 0.618(9) 1 calc PR A 3
C15 C 0.9313(14) 0.0422(4) 0.3134(9) 0.045(2) Uani 0.618(9) 1 d PU A 3
H15A H 0.9516 0.0513 0.3986 0.055 Uiso 0.618(9) 1 calc PR A 3
H15B H 0.9776 0.0673 0.2712 0.055 Uiso 0.618(9) 1 calc PR A 3
C56 C 0.9213(9) -0.0312(2) 0.2478(8) 0.052(2) Uani 0.382(9) 1 d PU A 4
H56A H 0.9740 -0.0223 0.1843 0.062 Uiso 0.382(9) 1 calc PR A 4
H56B H 0.9239 -0.0668 0.2575 0.062 Uiso 0.382(9) 1 calc PR A 4
C55 C 0.9961(12) -0.0060(3) 0.3634(8) 0.069(3) Uani 0.382(9) 1 d PU A 4
H55A H 1.1131 -0.0052 0.3781 0.083 Uiso 0.382(9) 1 calc PR A 4
H55B H 0.9674 -0.0221 0.4314 0.083 Uiso 0.382(9) 1 calc PR A 4
C57 C 0.7590(18) -0.0125(6) 0.2224(16) 0.085(5) Uani 0.382(9) 1 d PU A 4
H57A H 0.7085 -0.0145 0.1358 0.103 Uiso 0.382(9) 1 calc PR A 4
H57B H 0.6951 -0.0319 0.2653 0.103 Uiso 0.382(9) 1 calc PR A 4
C54 C 0.927(2) 0.0447(7) 0.3444(14) 0.041(3) Uani 0.382(9) 1 d PU A 4
H54A H 0.9178 0.0591 0.4208 0.049 Uiso 0.382(9) 1 calc PR A 4
H54B H 0.9929 0.0661 0.3080 0.049 Uiso 0.382(9) 1 calc PR A 4
C16 C 0.9043(2) 0.20704(6) 0.70839(15) 0.0312(4) Uani 1 1 d U A .
H16 H 0.9093 0.2248 0.7795 0.037 Uiso 1 1 calc R . .
C17 C 0.75818(18) 0.19560(5) 0.63361(13) 0.0227(3) Uani 1 1 d U . .
H17 H 0.6645 0.2057 0.6547 0.027 Uiso 1 1 calc R A .
C18 C 0.48051(18) 0.20091(5) 0.39185(13) 0.0245(3) Uani 1 1 d U A .
C19 C 0.3552(3) 0.18976(8) 0.27561(19) 0.0565(6) Uani 1 1 d U . .
H19A H 0.2727 0.1690 0.2930 0.085 Uiso 1 1 calc R A .
H19B H 0.4057 0.1732 0.2200 0.085 Uiso 1 1 calc R . .
H19C H 0.3074 0.2200 0.2396 0.085 Uiso 1 1 calc R . .
C20 C 0.3954(2) 0.22625(7) 0.47490(17) 0.0371(4) Uani 1 1 d U . .
H20A H 0.3438 0.2556 0.4363 0.056 Uiso 1 1 calc R A .
H20B H 0.4726 0.2349 0.5494 0.056 Uiso 1 1 calc R . .
H20C H 0.3152 0.2045 0.4924 0.056 Uiso 1 1 calc R . .
C21 C 0.5910(2) 0.23837(6) 0.35730(16) 0.0351(4) Uani 1 1 d U . .
H21A H 0.5276 0.2650 0.3136 0.053 Uiso 1 1 calc R A .
H21B H 0.6518 0.2231 0.3066 0.053 Uiso 1 1 calc R . .
H21C H 0.6641 0.2510 0.4296 0.053 Uiso 1 1 calc R . .
C22 C 0.50751(18) 0.11344(5) 0.50893(14) 0.0234(3) Uani 1 1 d U A .
C23 C 0.48193(19) 0.12716(6) 0.63137(14) 0.0285(3) Uani 1 1 d U . .
H23A H 0.4230 0.1577 0.6246 0.043 Uiso 1 1 calc R A .
H23B H 0.5851 0.1310 0.6889 0.043 Uiso 1 1 calc R . .
H23C H 0.4214 0.1016 0.6586 0.043 Uiso 1 1 calc R . .
C24 C 0.6199(2) 0.06972(6) 0.53136(18) 0.0368(4) Uani 1 1 d U . .
H24A H 0.5757 0.0444 0.5728 0.055 Uiso 1 1 calc R A .
H24B H 0.7239 0.0797 0.5807 0.055 Uiso 1 1 calc R . .
H24C H 0.6318 0.0572 0.4549 0.055 Uiso 1 1 calc R . .
C25 C 0.3484(2) 0.09573(7) 0.43073(17) 0.0370(4) Uani 1 1 d U . .
H25A H 0.3177 0.0657 0.4641 0.056 Uiso 1 1 calc R A .
H25B H 0.3588 0.0897 0.3496 0.056 Uiso 1 1 calc R . .
H25C H 0.2669 0.1204 0.4285 0.056 Uiso 1 1 calc R . .
C26 C 0.8214(2) 0.17364(6) 0.13951(16) 0.0384(4) Uani 1 1 d U . .
H26A H 0.8826 0.1800 0.2225 0.046 Uiso 1 1 calc R A .
H26B H 0.7332 0.1972 0.1179 0.046 Uiso 1 1 calc R . .
C27 C 0.9278(2) 0.17736(7) 0.05413(16) 0.0379(4) Uani 1 1 d U A .
H27A H 0.9263 0.2104 0.0211 0.045 Uiso 1 1 calc R . .
H27B H 1.0386 0.1683 0.0938 0.045 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
Mg1 O1 1.8342(11) . ?
Mg1 O2 2.0531(13) . ?
Mg1 O3 2.0589(12) . ?
Mg1 C50 2.123(7) . ?
Mg1 C10 2.189(3) . ?
O1 C5 1.3759(17) . ?
O2 C26 1.438(2) . ?
O2 C6 1.457(2) . ?
O3 C15 1.411(11) . ?
O3 C12 1.442(7) . ?
O3 C57 1.451(16) . ?
O3 C54 1.489(19) . ?
C1 C16 1.368(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9500 . ?
C4 C17 1.396(2) . ?
C4 C5 1.5528(19) . ?
C5 C22 1.608(2) . ?
C5 C18 1.615(2) . ?
C6 C7 1.492(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C27 1.516(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.515(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.557(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C50 C52 1.498(13) . ?
C50 C51 1.538(14) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C61 1.577(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C13 1.512(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.497(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.490(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C56 C57 1.463(15) . ?
C56 C55 1.505(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C55 C54 1.521(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.524(2) . ?
C18 C21 1.533(2) . ?
C18 C19 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.532(2) . ?
C22 C24 1.535(2) . ?
C22 C23 1.537(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.518(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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 Mg1 O2 103.70(5) . . ?
O1 Mg1 O3 108.30(5) . . ?
O2 Mg1 O3 88.51(5) . . ?
O1 Mg1 C50 131.6(2) . . ?
O2 Mg1 C50 97.9(3) . . ?
O3 Mg1 C50 115.2(2) . . ?
O1 Mg1 C10 131.24(10) . . ?
O2 Mg1 C10 113.94(12) . . ?
O3 Mg1 C10 102.71(11) . . ?
C50 Mg1 C10 19.8(2) . . ?
C5 O1 Mg1 162.29(10) . . ?
C26 O2 C6 109.61(13) . . ?
C26 O2 Mg1 128.32(10) . . ?
C6 O2 Mg1 121.32(11) . . ?
C15 O3 C12 110.0(5) . . ?
C15 O3 C57 100.7(7) . . ?
C12 O3 C57 16.7(8) . . ?
C15 O3 C54 14.7(10) . . ?
C12 O3 C54 112.6(8) . . ?
C57 O3 C54 107.1(9) . . ?
C15 O3 Mg1 126.1(4) . . ?
C12 O3 Mg1 123.9(3) . . ?
C57 O3 Mg1 130.6(6) . . ?
C54 O3 Mg1 122.1(7) . . ?
C16 C1 C2 118.63(16) . . ?
C16 C1 H1 120.7 . . ?
C2 C1 H1 120.7 . . ?
C1 C2 C3 120.76(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 121.85(16) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C17 116.16(14) . . ?
C3 C4 C5 118.38(13) . . ?
C17 C4 C5 125.44(13) . . ?
O1 C5 C4 108.55(11) . . ?
O1 C5 C22 107.55(11) . . ?
C4 C5 C22 107.32(11) . . ?
O1 C5 C18 106.39(11) . . ?
C4 C5 C18 109.37(11) . . ?
C22 C5 C18 117.38(12) . . ?
O2 C6 C7 105.33(15) . . ?
O2 C6 H6A 110.7 . . ?
C7 C6 H6A 110.7 . . ?
O2 C6 H6B 110.7 . . ?
C7 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C6 C7 C27 102.44(15) . . ?
C6 C7 H7A 111.3 . . ?
C27 C7 H7A 111.3 . . ?
C6 C7 H7B 111.3 . . ?
C27 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C8 C9 C10 114.2(5) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 104.7(4) . . ?
C9 C10 Mg1 112.9(3) . . ?
C11 C10 Mg1 121.7(4) . . ?
C9 C10 H10 105.4 . . ?
C11 C10 H10 105.4 . . ?
Mg1 C10 H10 105.4 . . ?
C52 C50 C51 110.2(9) . . ?
C52 C50 Mg1 114.0(6) . . ?
C51 C50 Mg1 116.3(8) . . ?
C52 C50 H50 105.0 . . ?
C51 C50 H50 105.0 . . ?
Mg1 C50 H50 105.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 C61 106.6(9) . . ?
C50 C52 H52A 110.4 . . ?
C61 C52 H52A 110.4 . . ?
C50 C52 H52B 110.4 . . ?
C61 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C61 H61A 109.5 . . ?
C52 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C52 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O3 C12 C13 105.4(5) . . ?
O3 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
O3 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C12 101.0(4) . . ?
C14 C13 H13A 111.6 . . ?
C12 C13 H13A 111.6 . . ?
C14 C13 H13B 111.6 . . ?
C12 C13 H13B 111.6 . . ?
H13A C13 H13B 109.4 . . ?
C13 C14 C15 103.4(5) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
O3 C15 C14 105.3(6) . . ?
O3 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
O3 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C57 C56 C55 101.2(8) . . ?
C57 C56 H56A 111.5 . . ?
C55 C56 H56A 111.5 . . ?
C57 C56 H56B 111.5 . . ?
C55 C56 H56B 111.5 . . ?
H56A C56 H56B 109.3 . . ?
C56 C55 C54 103.4(8) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.0 . . ?
O3 C57 C56 107.8(11) . . ?
O3 C57 H57A 110.1 . . ?
C56 C57 H57A 110.1 . . ?
O3 C57 H57B 110.1 . . ?
C56 C57 H57B 110.1 . . ?
H57A C57 H57B 108.5 . . ?
O3 C54 C55 103.9(12) . . ?
O3 C54 H54A 111.0 . . ?
C55 C54 H54A 111.0 . . ?
O3 C54 H54B 111.0 . . ?
C55 C54 H54B 111.0 . . ?
H54A C54 H54B 109.0 . . ?
C1 C16 C17 120.64(16) . . ?
C1 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C4 121.93(15) . . ?
C16 C17 H17 119.0 . . ?
C4 C17 H17 119.0 . . ?
C20 C18 C21 106.85(13) . . ?
C20 C18 C19 107.15(15) . . ?
C21 C18 C19 105.11(15) . . ?
C20 C18 C5 118.09(13) . . ?
C21 C18 C5 107.55(12) . . ?
C19 C18 C5 111.26(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C24 106.90(14) . . ?
C25 C22 C23 107.77(13) . . ?
C24 C22 C23 105.79(13) . . ?
C25 C22 C5 111.34(13) . . ?
C24 C22 C5 107.31(12) . . ?
C23 C22 C5 117.15(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 105.51(14) . . ?
O2 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
O2 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C7 C27 C26 102.45(15) . . ?
C7 C27 H27A 111.3 . . ?
C26 C27 H27A 111.3 . . ?
C7 C27 H27B 111.3 . . ?
C26 C27 H27B 111.3 . . ?
H27A C27 H27B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Mg1 O1 C5 162.8(3) . . . . ?
O3 Mg1 O1 C5 -104.2(3) . . . . ?
C50 Mg1 O1 C5 48.9(5) . . . . ?
C10 Mg1 O1 C5 22.5(4) . . . . ?
O1 Mg1 O2 C26 -19.98(16) . . . . ?
O3 Mg1 O2 C26 -128.46(15) . . . . ?
C50 Mg1 O2 C26 116.3(3) . . . . ?
C10 Mg1 O2 C26 128.29(17) . . . . ?
O1 Mg1 O2 C6 171.03(14) . . . . ?
O3 Mg1 O2 C6 62.55(15) . . . . ?
C50 Mg1 O2 C6 -52.7(3) . . . . ?
C10 Mg1 O2 C6 -40.70(18) . . . . ?
O1 Mg1 O3 C15 -55.8(5) . . . . ?
O2 Mg1 O3 C15 48.2(5) . . . . ?
C50 Mg1 O3 C15 146.1(6) . . . . ?
C10 Mg1 O3 C15 162.4(5) . . . . ?
O1 Mg1 O3 C12 126.9(4) . . . . ?
O2 Mg1 O3 C12 -129.2(4) . . . . ?
C50 Mg1 O3 C12 -31.2(5) . . . . ?
C10 Mg1 O3 C12 -15.0(4) . . . . ?
O1 Mg1 O3 C57 146.2(10) . . . . ?
O2 Mg1 O3 C57 -109.8(10) . . . . ?
C50 Mg1 O3 C57 -11.9(10) . . . . ?
C10 Mg1 O3 C57 4.4(10) . . . . ?
O1 Mg1 O3 C54 -38.7(9) . . . . ?
O2 Mg1 O3 C54 65.2(9) . . . . ?
C50 Mg1 O3 C54 163.2(9) . . . . ?
C10 Mg1 O3 C54 179.5(9) . . . . ?
C16 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C2 C3 C4 C17 2.0(3) . . . . ?
C2 C3 C4 C5 -177.04(17) . . . . ?
Mg1 O1 C5 C4 152.3(3) . . . . ?
Mg1 O1 C5 C22 36.5(4) . . . . ?
Mg1 O1 C5 C18 -90.1(3) . . . . ?
C3 C4 C5 O1 -5.15(18) . . . . ?
C17 C4 C5 O1 175.93(13) . . . . ?
C3 C4 C5 C22 110.82(15) . . . . ?
C17 C4 C5 C22 -68.10(17) . . . . ?
C3 C4 C5 C18 -120.84(15) . . . . ?
C17 C4 C5 C18 60.25(18) . . . . ?
C26 O2 C6 C7 -15.5(2) . . . . ?
Mg1 O2 C6 C7 155.34(13) . . . . ?
O2 C6 C7 C27 33.2(2) . . . . ?
C8 C9 C10 C11 -169.8(5) . . . . ?
C8 C9 C10 Mg1 55.7(5) . . . . ?
O1 Mg1 C10 C9 62.2(4) . . . . ?
O2 Mg1 C10 C9 -75.0(3) . . . . ?
O3 Mg1 C10 C9 -169.0(3) . . . . ?
C50 Mg1 C10 C9 -37.5(7) . . . . ?
O1 Mg1 C10 C11 -63.6(4) . . . . ?
O2 Mg1 C10 C11 159.2(4) . . . . ?
O3 Mg1 C10 C11 65.1(4) . . . . ?
C50 Mg1 C10 C11 -163.3(9) . . . . ?
O1 Mg1 C50 C52 -61.4(8) . . . . ?
O2 Mg1 C50 C52 -177.7(6) . . . . ?
O3 Mg1 C50 C52 90.3(6) . . . . ?
C10 Mg1 C50 C52 36.5(7) . . . . ?
O1 Mg1 C50 C51 68.4(8) . . . . ?
O2 Mg1 C50 C51 -47.8(7) . . . . ?
O3 Mg1 C50 C51 -139.8(7) . . . . ?
C10 Mg1 C50 C51 166.4(12) . . . . ?
C51 C50 C52 C61 174.4(9) . . . . ?
Mg1 C50 C52 C61 -52.8(9) . . . . ?
C15 O3 C12 C13 11.2(7) . . . . ?
C57 O3 C12 C13 70(3) . . . . ?
C54 O3 C12 C13 -4.3(9) . . . . ?
Mg1 O3 C12 C13 -171.1(3) . . . . ?
O3 C12 C13 C14 -30.5(6) . . . . ?
C12 C13 C14 C15 38.1(7) . . . . ?
C12 O3 C15 C14 13.3(8) . . . . ?
C57 O3 C15 C14 -1.2(10) . . . . ?
C54 O3 C15 C14 116(5) . . . . ?
Mg1 O3 C15 C14 -164.4(4) . . . . ?
C13 C14 C15 O3 -32.7(7) . . . . ?
C57 C56 C55 C54 -40.3(14) . . . . ?
C15 O3 C57 C56 -3.6(12) . . . . ?
C12 O3 C57 C56 -129(4) . . . . ?
C54 O3 C57 C56 -17.2(14) . . . . ?
Mg1 O3 C57 C56 158.4(6) . . . . ?
C55 C56 C57 O3 35.9(12) . . . . ?
C15 O3 C54 C55 -75(4) . . . . ?
C12 O3 C54 C55 8.2(13) . . . . ?
C57 O3 C54 C55 -8.7(14) . . . . ?
Mg1 O3 C54 C55 175.2(6) . . . . ?
C56 C55 C54 O3 30.4(14) . . . . ?
C2 C1 C16 C17 0.8(3) . . . . ?
C1 C16 C17 C4 -0.1(3) . . . . ?
C3 C4 C17 C16 -1.2(2) . . . . ?
C5 C4 C17 C16 177.70(14) . . . . ?
O1 C5 C18 C20 166.98(14) . . . . ?
C4 C5 C18 C20 -75.96(17) . . . . ?
C22 C5 C18 C20 46.56(19) . . . . ?
O1 C5 C18 C21 -72.13(14) . . . . ?
C4 C5 C18 C21 44.94(15) . . . . ?
C22 C5 C18 C21 167.46(13) . . . . ?
O1 C5 C18 C19 42.48(18) . . . . ?
C4 C5 C18 C19 159.54(15) . . . . ?
C22 C5 C18 C19 -77.94(18) . . . . ?
O1 C5 C22 C25 -64.11(15) . . . . ?
C4 C5 C22 C25 179.26(12) . . . . ?
C18 C5 C22 C25 55.69(17) . . . . ?
O1 C5 C22 C24 52.55(16) . . . . ?
C4 C5 C22 C24 -64.08(15) . . . . ?
C18 C5 C22 C24 172.35(13) . . . . ?
O1 C5 C22 C23 171.24(12) . . . . ?
C4 C5 C22 C23 54.61(16) . . . . ?
C18 C5 C22 C23 -68.96(17) . . . . ?
C6 O2 C26 C27 -8.8(2) . . . . ?
Mg1 O2 C26 C27 -178.87(11) . . . . ?
C6 C7 C27 C26 -37.88(19) . . . . ?
O2 C26 C27 C7 29.08(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sg777
_database_code_depnum_ccdc_archive 'CCDC 1961129'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Mg(OR)2(THF)2
_chemical_name_common            'compound 1'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H31 Mg0.50 O2'
_chemical_formula_weight         303.59

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'
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           orthorhombic
_symmetry_space_group_name_H-M   Fdd2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   21.017(2)
_cell_length_b                   36.775(4)
_cell_length_c                   9.2521(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7151.0(13)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3352
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.74

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   SADABS

_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  'Bruker Apex2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17354
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.74
_reflns_number_total             3352
_reflns_number_gt                2250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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)+(0.0401P)²+7.8922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         3352
_refine_ls_number_parameters     201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_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
Mg1 Mg 1.0000 0.5000 1.03572(14) 0.0195(3) Uani 1 2 d S . .
O1 O 0.94403(8) 0.53085(5) 0.9473(2) 0.0238(5) Uani 1 1 d . . .
O2 O 0.95560(9) 0.46941(5) 1.1909(2) 0.0274(5) Uani 1 1 d . . .
C1 C 0.77860(19) 0.59662(9) 1.2224(4) 0.0471(10) Uani 1 1 d . . .
H1 H 0.7549 0.6078 1.2979 0.057 Uiso 1 1 calc R . .
C2 C 0.75264(17) 0.59248(9) 1.0875(4) 0.0433(10) Uani 1 1 d . . .
H13 H 0.7106 0.6009 1.0699 0.052 Uiso 1 1 calc R . .
C3 C 0.78639(15) 0.57641(8) 0.9770(4) 0.0352(9) Uani 1 1 d . . .
H2 H 0.7673 0.5741 0.8845 0.042 Uiso 1 1 calc R . .
C4 C 0.84859(13) 0.56339(8) 0.9984(3) 0.0259(8) Uani 1 1 d . . .
C5 C 0.88898(13) 0.54369(8) 0.8816(3) 0.0227(7) Uani 1 1 d . . .
C6 C 0.87370(16) 0.56829(8) 1.1362(3) 0.0289(8) Uani 1 1 d . . .
H3 H 0.9159 0.5603 1.1551 0.035 Uiso 1 1 calc R . .
C7 C 0.83941(18) 0.58438(8) 1.2467(4) 0.0405(9) Uani 1 1 d . . .
H4 H 0.8580 0.5870 1.3397 0.049 Uiso 1 1 calc R . .
C8 C 0.91760(17) 0.48339(8) 1.3095(4) 0.0344(9) Uani 1 1 d . . .
H5 H 0.8827 0.4990 1.2729 0.041 Uiso 1 1 calc R . .
H12 H 0.9442 0.4978 1.3766 0.041 Uiso 1 1 calc R . .
C9 C 0.89140(16) 0.45017(9) 1.3841(4) 0.0389(9) Uani 1 1 d . . .
H11 H 0.8495 0.4553 1.4283 0.047 Uiso 1 1 calc R . .
H6 H 0.9209 0.4414 1.4599 0.047 Uiso 1 1 calc R . .
C10 C 0.88547(16) 0.42282(8) 1.2630(4) 0.0395(9) Uani 1 1 d . . .
H10 H 0.8867 0.3976 1.3005 0.047 Uiso 1 1 calc R . .
H7 H 0.8455 0.4264 1.2082 0.047 Uiso 1 1 calc R . .
C11 C 0.94202(18) 0.43073(8) 1.1717(4) 0.0460(10) Uani 1 1 d . . .
H8 H 0.9788 0.4158 1.2028 0.055 Uiso 1 1 calc R . .
H9 H 0.9328 0.4253 1.0690 0.055 Uiso 1 1 calc R . .
C12 C 0.91114(14) 0.57343(8) 0.7648(3) 0.0282(8) Uani 1 1 d . . .
C13 C 0.95901(15) 0.59856(8) 0.8381(4) 0.0334(8) Uani 1 1 d . . .
H15 H 0.9985 0.5852 0.8571 0.050 Uiso 1 1 calc R . .
H14 H 0.9413 0.6074 0.9295 0.050 Uiso 1 1 calc R . .
H16 H 0.9681 0.6193 0.7747 0.050 Uiso 1 1 calc R . .
C14 C 0.85797(15) 0.59773(9) 0.7022(4) 0.0363(8) Uani 1 1 d . . .
H17 H 0.8756 0.6132 0.6259 0.055 Uiso 1 1 calc R . .
H18 H 0.8403 0.6130 0.7792 0.055 Uiso 1 1 calc R . .
H19 H 0.8243 0.5824 0.6618 0.055 Uiso 1 1 calc R . .
C15 C 0.94489(16) 0.55610(9) 0.6361(3) 0.0370(9) Uani 1 1 d . . .
H20 H 0.9667 0.5750 0.5802 0.056 Uiso 1 1 calc R . .
H21 H 0.9136 0.5439 0.5745 0.056 Uiso 1 1 calc R . .
H22 H 0.9761 0.5383 0.6709 0.056 Uiso 1 1 calc R . .
C16 C 0.85089(14) 0.50879(8) 0.8235(3) 0.0275(8) Uani 1 1 d . . .
C17 C 0.81969(16) 0.48956(8) 0.9509(4) 0.0393(9) Uani 1 1 d . . .
H24 H 0.7839 0.5042 0.9862 0.059 Uiso 1 1 calc R . .
H23 H 0.8509 0.4865 1.0286 0.059 Uiso 1 1 calc R . .
H25 H 0.8041 0.4657 0.9200 0.059 Uiso 1 1 calc R . .
C18 C 0.89631(15) 0.48028(8) 0.7572(4) 0.0331(8) Uani 1 1 d . . .
H28 H 0.9295 0.4741 0.8275 0.050 Uiso 1 1 calc R . .
H27 H 0.9160 0.4903 0.6699 0.050 Uiso 1 1 calc R . .
H26 H 0.8722 0.4583 0.7322 0.050 Uiso 1 1 calc R . .
C19 C 0.79920(15) 0.51492(9) 0.7087(4) 0.0423(10) Uani 1 1 d . . .
H29 H 0.7801 0.4915 0.6823 0.063 Uiso 1 1 calc R . .
H31 H 0.8182 0.5261 0.6228 0.063 Uiso 1 1 calc R . .
H30 H 0.7663 0.5310 0.7477 0.063 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
Mg1 O1 1.8278(19) . ?
Mg1 O1 1.8278(19) 2_765 ?
Mg1 O2 2.048(2) 2_765 ?
Mg1 O2 2.048(2) . ?
O1 C5 1.389(3) . ?
O2 C8 1.452(4) . ?
O2 C11 1.462(3) . ?
C1 C2 1.371(5) . ?
C1 C7 1.374(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H13 0.9500 . ?
C3 C4 1.406(4) . ?
C3 H2 0.9500 . ?
C4 C6 1.392(4) . ?
C4 C5 1.554(4) . ?
C5 C16 1.605(4) . ?
C5 C12 1.607(4) . ?
C6 C7 1.383(4) . ?
C6 H3 0.9500 . ?
C7 H4 0.9500 . ?
C8 C9 1.507(4) . ?
C8 H5 0.9900 . ?
C8 H12 0.9900 . ?
C9 C10 1.511(4) . ?
C9 H11 0.9900 . ?
C9 H6 0.9900 . ?
C10 C11 1.487(4) . ?
C10 H10 0.9900 . ?
C10 H7 0.9900 . ?
C11 H8 0.9900 . ?
C11 H9 0.9900 . ?
C12 C13 1.525(4) . ?
C12 C15 1.526(4) . ?
C12 C14 1.544(4) . ?
C13 H15 0.9800 . ?
C13 H14 0.9800 . ?
C13 H16 0.9800 . ?
C14 H17 0.9800 . ?
C14 H18 0.9800 . ?
C14 H19 0.9800 . ?
C15 H20 0.9800 . ?
C15 H21 0.9800 . ?
C15 H22 0.9800 . ?
C16 C17 1.523(5) . ?
C16 C19 1.536(4) . ?
C16 C18 1.545(4) . ?
C17 H24 0.9800 . ?
C17 H23 0.9800 . ?
C17 H25 0.9800 . ?
C18 H28 0.9800 . ?
C18 H27 0.9800 . ?
C18 H26 0.9800 . ?
C19 H29 0.9800 . ?
C19 H31 0.9800 . ?
C19 H30 0.9800 . ?

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 Mg1 O1 126.80(14) . 2_765 ?
O1 Mg1 O2 105.43(7) . 2_765 ?
O1 Mg1 O2 111.19(8) 2_765 2_765 ?
O1 Mg1 O2 111.19(8) . . ?
O1 Mg1 O2 105.43(7) 2_765 . ?
O2 Mg1 O2 91.04(12) 2_765 . ?
C5 O1 Mg1 160.50(18) . . ?
C8 O2 C11 109.2(2) . . ?
C8 O2 Mg1 125.87(16) . . ?
C11 O2 Mg1 122.57(18) . . ?
C2 C1 C7 118.9(3) . . ?
C2 C1 H1 120.6 . . ?
C7 C1 H1 120.6 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H13 119.4 . . ?
C3 C2 H13 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H2 119.3 . . ?
C4 C3 H2 119.3 . . ?
C6 C4 C3 115.9(3) . . ?
C6 C4 C5 119.4(3) . . ?
C3 C4 C5 124.7(3) . . ?
O1 C5 C4 108.0(2) . . ?
O1 C5 C16 106.9(2) . . ?
C4 C5 C16 109.5(2) . . ?
O1 C5 C12 106.5(2) . . ?
C4 C5 C12 108.0(2) . . ?
C16 C5 C12 117.6(2) . . ?
C7 C6 C4 122.3(3) . . ?
C7 C6 H3 118.8 . . ?
C4 C6 H3 118.8 . . ?
C1 C7 C6 120.3(3) . . ?
C1 C7 H4 119.9 . . ?
C6 C7 H4 119.9 . . ?
O2 C8 C9 105.1(2) . . ?
O2 C8 H5 110.7 . . ?
C9 C8 H5 110.7 . . ?
O2 C8 H12 110.7 . . ?
C9 C8 H12 110.7 . . ?
H5 C8 H12 108.8 . . ?
C8 C9 C10 103.3(3) . . ?
C8 C9 H11 111.1 . . ?
C10 C9 H11 111.1 . . ?
C8 C9 H6 111.1 . . ?
C10 C9 H6 111.1 . . ?
H11 C9 H6 109.1 . . ?
C11 C10 C9 103.0(3) . . ?
C11 C10 H10 111.2 . . ?
C9 C10 H10 111.2 . . ?
C11 C10 H7 111.2 . . ?
C9 C10 H7 111.2 . . ?
H10 C10 H7 109.1 . . ?
O2 C11 C10 106.1(2) . . ?
O2 C11 H8 110.5 . . ?
C10 C11 H8 110.5 . . ?
O2 C11 H9 110.5 . . ?
C10 C11 H9 110.5 . . ?
H8 C11 H9 108.7 . . ?
C13 C12 C15 107.1(3) . . ?
C13 C12 C14 107.1(3) . . ?
C15 C12 C14 106.6(3) . . ?
C13 C12 C5 107.7(2) . . ?
C15 C12 C5 112.1(2) . . ?
C14 C12 C5 115.9(2) . . ?
C12 C13 H15 109.5 . . ?
C12 C13 H14 109.5 . . ?
H15 C13 H14 109.5 . . ?
C12 C13 H16 109.5 . . ?
H15 C13 H16 109.5 . . ?
H14 C13 H16 109.5 . . ?
C12 C14 H17 109.5 . . ?
C12 C14 H18 109.5 . . ?
H17 C14 H18 109.5 . . ?
C12 C14 H19 109.5 . . ?
H17 C14 H19 109.5 . . ?
H18 C14 H19 109.5 . . ?
C12 C15 H20 109.5 . . ?
C12 C15 H21 109.5 . . ?
H20 C15 H21 109.5 . . ?
C12 C15 H22 109.5 . . ?
H20 C15 H22 109.5 . . ?
H21 C15 H22 109.5 . . ?
C17 C16 C19 107.4(3) . . ?
C17 C16 C18 105.0(2) . . ?
C19 C16 C18 105.2(2) . . ?
C17 C16 C5 109.0(2) . . ?
C19 C16 C5 117.8(2) . . ?
C18 C16 C5 111.6(2) . . ?
C16 C17 H24 109.5 . . ?
C16 C17 H23 109.5 . . ?
H24 C17 H23 109.5 . . ?
C16 C17 H25 109.5 . . ?
H24 C17 H25 109.5 . . ?
H23 C17 H25 109.5 . . ?
C16 C18 H28 109.5 . . ?
C16 C18 H27 109.5 . . ?
H28 C18 H27 109.5 . . ?
C16 C18 H26 109.5 . . ?
H28 C18 H26 109.5 . . ?
H27 C18 H26 109.5 . . ?
C16 C19 H29 109.5 . . ?
C16 C19 H31 109.5 . . ?
H29 C19 H31 109.5 . . ?
C16 C19 H30 109.5 . . ?
H29 C19 H30 109.5 . . ?
H31 C19 H30 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C5 87.1(6) 2_765 . . . ?
O2 Mg1 O1 C5 -140.5(5) 2_765 . . . ?
O2 Mg1 O1 C5 -43.2(6) . . . . ?
O1 Mg1 O2 C8 -53.7(2) . . . . ?
O1 Mg1 O2 C8 165.6(2) 2_765 . . . ?
O2 Mg1 O2 C8 53.3(2) 2_765 . . . ?
O1 Mg1 O2 C11 107.0(2) . . . . ?
O1 Mg1 O2 C11 -33.7(3) 2_765 . . . ?
O2 Mg1 O2 C11 -146.0(3) 2_765 . . . ?
C7 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C6 -1.0(4) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
Mg1 O1 C5 C4 96.9(6) . . . . ?
Mg1 O1 C5 C16 -20.8(7) . . . . ?
Mg1 O1 C5 C12 -147.3(5) . . . . ?
C6 C4 C5 O1 6.1(4) . . . . ?
C3 C4 C5 O1 -172.5(3) . . . . ?
C6 C4 C5 C16 122.1(3) . . . . ?
C3 C4 C5 C16 -56.5(4) . . . . ?
C6 C4 C5 C12 -108.8(3) . . . . ?
C3 C4 C5 C12 72.7(3) . . . . ?
C3 C4 C6 C7 1.1(4) . . . . ?
C5 C4 C6 C7 -177.5(3) . . . . ?
C2 C1 C7 C6 0.2(5) . . . . ?
C4 C6 C7 C1 -0.8(5) . . . . ?
C11 O2 C8 C9 12.5(4) . . . . ?
Mg1 O2 C8 C9 175.3(2) . . . . ?
O2 C8 C9 C10 -30.3(3) . . . . ?
C8 C9 C10 C11 36.5(4) . . . . ?
C8 O2 C11 C10 10.7(4) . . . . ?
Mg1 O2 C11 C10 -152.8(2) . . . . ?
C9 C10 C11 O2 -29.3(4) . . . . ?
O1 C5 C12 C13 -46.9(3) . . . . ?
C4 C5 C12 C13 68.9(3) . . . . ?
C16 C5 C12 C13 -166.6(2) . . . . ?
O1 C5 C12 C15 70.6(3) . . . . ?
C4 C5 C12 C15 -173.5(2) . . . . ?
C16 C5 C12 C15 -49.1(3) . . . . ?
O1 C5 C12 C14 -166.7(2) . . . . ?
C4 C5 C12 C14 -50.9(3) . . . . ?
C16 C5 C12 C14 73.5(3) . . . . ?
O1 C5 C16 C17 75.1(3) . . . . ?
C4 C5 C16 C17 -41.6(3) . . . . ?
C12 C5 C16 C17 -165.3(2) . . . . ?
O1 C5 C16 C19 -162.2(3) . . . . ?
C4 C5 C16 C19 81.0(3) . . . . ?
C12 C5 C16 C19 -42.6(4) . . . . ?
O1 C5 C16 C18 -40.3(3) . . . . ?
C4 C5 C16 C18 -157.1(2) . . . . ?
C12 C5 C16 C18 79.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.74
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.047
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
