# 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_bian3m
_database_code_depnum_ccdc_archive 'CCDC 1419025'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 N O'
_chemical_formula_weight         341.43

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   15.2395(11)
_cell_length_b                   14.3009(11)
_cell_length_c                   17.4321(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.931(2)
_cell_angle_gamma                90.00
_cell_volume                     3771.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9899
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_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       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32162
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7403
_reflns_number_gt                4480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0554P)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         7403
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_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
N1A N 0.22377(11) 0.25691(13) 0.39074(10) 0.0240(4) Uani 1 1 d . . .
O1A O 0.03710(10) 0.22271(11) 0.36101(8) 0.0297(4) Uani 1 1 d . . .
C1A C 0.18543(14) 0.24605(15) 0.32228(12) 0.0219(5) Uani 1 1 d . . .
C2A C 0.08390(14) 0.23073(15) 0.30967(13) 0.0232(5) Uani 1 1 d . . .
C3A C 0.05961(14) 0.22753(15) 0.22507(12) 0.0221(5) Uani 1 1 d . . .
C4A C 0.13855(14) 0.23532(14) 0.19068(12) 0.0212(5) Uani 1 1 d . . .
C5A C 0.21525(14) 0.24631(15) 0.24475(12) 0.0226(5) Uani 1 1 d . . .
C6A C 0.29622(15) 0.25298(16) 0.21783(13) 0.0265(5) Uani 1 1 d . . .
H6AA H 0.3488 0.2604 0.2525 0.032 Uiso 1 1 calc R . .
C7A C 0.29916(15) 0.24860(16) 0.13750(13) 0.0271(5) Uani 1 1 d . . .
H7AA H 0.3550 0.2522 0.1187 0.032 Uiso 1 1 calc R . .
C8A C 0.22495(15) 0.23944(16) 0.08526(13) 0.0270(5) Uani 1 1 d . . .
H8AA H 0.2301 0.2381 0.0315 0.032 Uiso 1 1 calc R . .
C9A C 0.14070(14) 0.23200(15) 0.11104(12) 0.0217(5) Uani 1 1 d . . .
C10A C 0.05831(15) 0.22145(15) 0.06463(13) 0.0257(5) Uani 1 1 d . . .
H10A H 0.0562 0.2187 0.0100 0.031 Uiso 1 1 calc R . .
C11A C -0.01878(15) 0.21510(15) 0.09825(13) 0.0256(5) Uani 1 1 d . . .
H11A H -0.0732 0.2086 0.0659 0.031 Uiso 1 1 calc R . .
C12A C -0.01978(14) 0.21794(15) 0.17885(13) 0.0243(5) Uani 1 1 d . . .
H12A H -0.0737 0.2134 0.2008 0.029 Uiso 1 1 calc R . .
C13A C 0.31589(14) 0.27794(16) 0.40776(12) 0.0241(5) Uani 1 1 d . . .
C14A C 0.34458(15) 0.37120(16) 0.40093(12) 0.0252(5) Uani 1 1 d . . .
C15A C 0.43225(15) 0.39116(17) 0.42865(13) 0.0316(6) Uani 1 1 d . . .
H15A H 0.4535 0.4533 0.4250 0.038 Uiso 1 1 calc R . .
C16A C 0.48903(16) 0.32263(17) 0.46134(13) 0.0324(6) Uani 1 1 d . . .
H16A H 0.5485 0.3379 0.4798 0.039 Uiso 1 1 calc R . .
C17A C 0.45934(15) 0.23254(17) 0.46713(12) 0.0279(5) Uani 1 1 d . . .
H17A H 0.4991 0.1859 0.4892 0.033 Uiso 1 1 calc R . .
C18A C 0.37236(15) 0.20794(16) 0.44141(12) 0.0254(5) Uani 1 1 d . . .
C19A C 0.28086(16) 0.44694(16) 0.36847(13) 0.0311(6) Uani 1 1 d . . .
H19A H 0.2404 0.4187 0.3252 0.037 Uiso 1 1 calc R . .
C20A C 0.32648(18) 0.53085(19) 0.33574(16) 0.0492(8) Uani 1 1 d . . .
H20A H 0.3621 0.5094 0.2960 0.074 Uiso 1 1 calc R . .
H20B H 0.3648 0.5617 0.3774 0.074 Uiso 1 1 calc R . .
H20C H 0.2817 0.5752 0.3129 0.074 Uiso 1 1 calc R . .
C21A C 0.22386(19) 0.48043(19) 0.42943(15) 0.0476(7) Uani 1 1 d . . .
H21A H 0.1910 0.4274 0.4473 0.071 Uiso 1 1 calc R . .
H21B H 0.1822 0.5280 0.4068 0.071 Uiso 1 1 calc R . .
H21C H 0.2618 0.5074 0.4732 0.071 Uiso 1 1 calc R . .
C22A C 0.33982(15) 0.10805(16) 0.44582(13) 0.0286(6) Uani 1 1 d . . .
H22A H 0.2743 0.1108 0.4464 0.034 Uiso 1 1 calc R . .
C23A C 0.35668(19) 0.05445(18) 0.37311(14) 0.0436(7) Uani 1 1 d . . .
H23A H 0.3281 0.0871 0.3273 0.065 Uiso 1 1 calc R . .
H23B H 0.3323 -0.0088 0.3749 0.065 Uiso 1 1 calc R . .
H23C H 0.4205 0.0507 0.3705 0.065 Uiso 1 1 calc R . .
C24A C 0.37832(17) 0.05468(18) 0.51778(14) 0.0383(6) Uani 1 1 d . . .
H24A H 0.3639 0.0876 0.5640 0.057 Uiso 1 1 calc R . .
H24B H 0.4427 0.0505 0.5190 0.057 Uiso 1 1 calc R . .
H24C H 0.3531 -0.0084 0.5166 0.057 Uiso 1 1 calc R . .
N1B N 0.20922(11) 0.74818(13) 0.21715(10) 0.0230(4) Uani 1 1 d . . .
O1B O 0.12744(10) 0.56758(11) 0.23221(9) 0.0316(4) Uani 1 1 d . . .
C1B C 0.19220(14) 0.69230(15) 0.16009(12) 0.0223(5) Uani 1 1 d . . .
C2B C 0.14641(14) 0.59749(16) 0.17098(13) 0.0248(5) Uani 1 1 d . . .
C3B C 0.13537(14) 0.55271(15) 0.09439(13) 0.0241(5) Uani 1 1 d . . .
C4B C 0.17201(14) 0.61313(16) 0.04264(13) 0.0246(5) Uani 1 1 d . . .
C5B C 0.20814(14) 0.69608(16) 0.07771(12) 0.0238(5) Uani 1 1 d . . .
C6B C 0.24947(14) 0.75814(16) 0.03340(12) 0.0249(5) Uani 1 1 d . . .
H6BA H 0.2752 0.8140 0.0553 0.030 Uiso 1 1 calc R . .
C7B C 0.25275(15) 0.73686(17) -0.04540(13) 0.0307(6) Uani 1 1 d . . .
H7BA H 0.2812 0.7796 -0.0760 0.037 Uiso 1 1 calc R . .
C8B C 0.21648(15) 0.65679(17) -0.07953(13) 0.0297(6) Uani 1 1 d . . .
H8BA H 0.2195 0.6456 -0.1329 0.036 Uiso 1 1 calc R . .
C9B C 0.17449(14) 0.59078(16) -0.03534(12) 0.0253(5) Uani 1 1 d . . .
C10B C 0.13588(15) 0.50392(16) -0.06047(14) 0.0306(6) Uani 1 1 d . . .
H10B H 0.1345 0.4860 -0.1131 0.037 Uiso 1 1 calc R . .
C11B C 0.10056(15) 0.44544(17) -0.00975(14) 0.0324(6) Uani 1 1 d . . .
H11B H 0.0759 0.3875 -0.0282 0.039 Uiso 1 1 calc R . .
C12B C 0.09972(15) 0.46856(16) 0.06876(13) 0.0284(6) Uani 1 1 d . . .
H12B H 0.0751 0.4271 0.1030 0.034 Uiso 1 1 calc R . .
C13B C 0.25254(14) 0.83452(15) 0.20231(12) 0.0215(5) Uani 1 1 d . . .
C14B C 0.34447(14) 0.83959(16) 0.22373(12) 0.0249(5) Uani 1 1 d . . .
C15B C 0.38738(15) 0.92071(17) 0.20516(13) 0.0297(6) Uani 1 1 d . . .
H15B H 0.4498 0.9250 0.2167 0.036 Uiso 1 1 calc R . .
C16B C 0.34076(16) 0.99547(17) 0.17006(14) 0.0325(6) Uani 1 1 d . . .
H16B H 0.3714 1.0498 0.1567 0.039 Uiso 1 1 calc R . .
C17B C 0.24974(15) 0.99127(16) 0.15442(13) 0.0297(6) Uani 1 1 d . . .
H17B H 0.2182 1.0441 0.1325 0.036 Uiso 1 1 calc R . .
C18B C 0.20329(14) 0.91056(15) 0.17029(12) 0.0241(5) Uani 1 1 d . . .
C19B C 0.39377(14) 0.75788(17) 0.26411(13) 0.0286(6) Uani 1 1 d . . .
H19B H 0.3489 0.7170 0.2849 0.034 Uiso 1 1 calc R . .
C20B C 0.45823(17) 0.79021(19) 0.33264(14) 0.0414(7) Uani 1 1 d . . .
H20D H 0.4267 0.8282 0.3672 0.062 Uiso 1 1 calc R . .
H20E H 0.5052 0.8276 0.3140 0.062 Uiso 1 1 calc R . .
H20F H 0.4842 0.7356 0.3607 0.062 Uiso 1 1 calc R . .
C21B C 0.44072(17) 0.69831(18) 0.20870(14) 0.0404(7) Uani 1 1 d . . .
H21D H 0.3973 0.6745 0.1673 0.061 Uiso 1 1 calc R . .
H21E H 0.4704 0.6457 0.2370 0.061 Uiso 1 1 calc R . .
H21F H 0.4845 0.7366 0.1864 0.061 Uiso 1 1 calc R . .
C22B C 0.10319(15) 0.90652(16) 0.15443(13) 0.0284(5) Uani 1 1 d . . .
H22B H 0.0858 0.8391 0.1506 0.034 Uiso 1 1 calc R . .
C23B C 0.06135(16) 0.94878(19) 0.22218(14) 0.0388(6) Uani 1 1 d . . .
H23D H 0.0816 0.9143 0.2696 0.058 Uiso 1 1 calc R . .
H23E H -0.0032 0.9445 0.2117 0.058 Uiso 1 1 calc R . .
H23F H 0.0788 1.0145 0.2286 0.058 Uiso 1 1 calc R . .
C24B C 0.06644(16) 0.95358(19) 0.07892(14) 0.0389(6) Uani 1 1 d . . .
H24D H 0.0949 0.9271 0.0363 0.058 Uiso 1 1 calc R . .
H24E H 0.0783 1.0209 0.0825 0.058 Uiso 1 1 calc R . .
H24F H 0.0025 0.9430 0.0693 0.058 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
N1A C1A 1.273(3) . ?
N1A C13A 1.431(3) . ?
O1A C2A 1.215(2) . ?
C1A C5A 1.477(3) . ?
C1A C2A 1.552(3) . ?
C2A C3A 1.477(3) . ?
C3A C12A 1.377(3) . ?
C3A C4A 1.412(3) . ?
C4A C9A 1.393(3) . ?
C4A C5A 1.419(3) . ?
C5A C6A 1.375(3) . ?
C6A C7A 1.408(3) . ?
C7A C8A 1.370(3) . ?
C8A C9A 1.415(3) . ?
C9A C10A 1.417(3) . ?
C10A C11A 1.378(3) . ?
C11A C12A 1.408(3) . ?
C13A C18A 1.402(3) . ?
C13A C14A 1.413(3) . ?
C14A C15A 1.394(3) . ?
C14A C19A 1.518(3) . ?
C15A C16A 1.384(3) . ?
C16A C17A 1.373(3) . ?
C17A C18A 1.392(3) . ?
C18A C22A 1.517(3) . ?
C19A C21A 1.528(3) . ?
C19A C20A 1.531(3) . ?
C22A C24A 1.524(3) . ?
C22A C23A 1.529(3) . ?
N1B C1B 1.278(3) . ?
N1B C13B 1.438(3) . ?
O1B C2B 1.217(3) . ?
C1B C5B 1.486(3) . ?
C1B C2B 1.547(3) . ?
C2B C3B 1.472(3) . ?
C3B C12B 1.373(3) . ?
C3B C4B 1.412(3) . ?
C4B C9B 1.401(3) . ?
C4B C5B 1.415(3) . ?
C5B C6B 1.378(3) . ?
C6B C7B 1.414(3) . ?
C7B C8B 1.375(3) . ?
C8B C9B 1.419(3) . ?
C9B C10B 1.421(3) . ?
C10B C11B 1.373(3) . ?
C11B C12B 1.409(3) . ?
C13B C18B 1.399(3) . ?
C13B C14B 1.408(3) . ?
C14B C15B 1.389(3) . ?
C14B C19B 1.516(3) . ?
C15B C16B 1.385(3) . ?
C16B C17B 1.382(3) . ?
C17B C18B 1.399(3) . ?
C18B C22B 1.518(3) . ?
C19B C20B 1.524(3) . ?
C19B C21B 1.529(3) . ?
C22B C24B 1.524(3) . ?
C22B C23B 1.532(3) . ?

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
C1A N1A C13A 123.19(18) . . ?
N1A C1A C5A 134.5(2) . . ?
N1A C1A C2A 119.13(19) . . ?
C5A C1A C2A 106.39(17) . . ?
O1A C2A C3A 129.3(2) . . ?
O1A C2A C1A 124.9(2) . . ?
C3A C2A C1A 105.74(17) . . ?
C12A C3A C4A 119.5(2) . . ?
C12A C3A C2A 133.1(2) . . ?
C4A C3A C2A 107.32(18) . . ?
C9A C4A C3A 123.0(2) . . ?
C9A C4A C5A 123.3(2) . . ?
C3A C4A C5A 113.73(19) . . ?
C6A C5A C4A 118.8(2) . . ?
C6A C5A C1A 134.4(2) . . ?
C4A C5A C1A 106.73(18) . . ?
C5A C6A C7A 118.3(2) . . ?
C8A C7A C6A 122.9(2) . . ?
C7A C8A C9A 120.3(2) . . ?
C4A C9A C8A 116.4(2) . . ?
C4A C9A C10A 116.53(19) . . ?
C8A C9A C10A 127.0(2) . . ?
C11A C10A C9A 120.4(2) . . ?
C10A C11A C12A 122.4(2) . . ?
C3A C12A C11A 118.2(2) . . ?
C18A C13A C14A 121.9(2) . . ?
C18A C13A N1A 118.3(2) . . ?
C14A C13A N1A 119.1(2) . . ?
C15A C14A C13A 117.2(2) . . ?
C15A C14A C19A 121.8(2) . . ?
C13A C14A C19A 121.0(2) . . ?
C16A C15A C14A 121.5(2) . . ?
C17A C16A C15A 120.0(2) . . ?
C16A C17A C18A 121.5(2) . . ?
C17A C18A C13A 117.8(2) . . ?
C17A C18A C22A 121.7(2) . . ?
C13A C18A C22A 120.4(2) . . ?
C14A C19A C21A 110.86(19) . . ?
C14A C19A C20A 113.5(2) . . ?
C21A C19A C20A 109.6(2) . . ?
C18A C22A C24A 114.7(2) . . ?
C18A C22A C23A 109.96(19) . . ?
C24A C22A C23A 110.2(2) . . ?
C1B N1B C13B 116.83(18) . . ?
N1B C1B C5B 133.5(2) . . ?
N1B C1B C2B 120.31(19) . . ?
C5B C1B C2B 106.22(18) . . ?
O1B C2B C3B 129.0(2) . . ?
O1B C2B C1B 125.0(2) . . ?
C3B C2B C1B 105.89(18) . . ?
C12B C3B C4B 120.0(2) . . ?
C12B C3B C2B 132.4(2) . . ?
C4B C3B C2B 107.61(19) . . ?
C9B C4B C3B 122.6(2) . . ?
C9B C4B C5B 123.8(2) . . ?
C3B C4B C5B 113.6(2) . . ?
C6B C5B C4B 118.6(2) . . ?
C6B C5B C1B 134.8(2) . . ?
C4B C5B C1B 106.65(19) . . ?
C5B C6B C7B 118.6(2) . . ?
C8B C7B C6B 122.7(2) . . ?
C7B C8B C9B 120.2(2) . . ?
C4B C9B C8B 116.2(2) . . ?
C4B C9B C10B 116.1(2) . . ?
C8B C9B C10B 127.7(2) . . ?
C11B C10B C9B 120.9(2) . . ?
C10B C11B C12B 122.2(2) . . ?
C3B C12B C11B 118.2(2) . . ?
C18B C13B C14B 122.3(2) . . ?
C18B C13B N1B 120.22(19) . . ?
C14B C13B N1B 117.41(19) . . ?
C15B C14B C13B 117.6(2) . . ?
C15B C14B C19B 122.1(2) . . ?
C13B C14B C19B 120.3(2) . . ?
C16B C15B C14B 121.1(2) . . ?
C17B C16B C15B 120.2(2) . . ?
C16B C17B C18B 121.1(2) . . ?
C13B C18B C17B 117.4(2) . . ?
C13B C18B C22B 121.5(2) . . ?
C17B C18B C22B 121.1(2) . . ?
C14B C19B C20B 111.5(2) . . ?
C14B C19B C21B 112.31(19) . . ?
C20B C19B C21B 111.0(2) . . ?
C18B C22B C24B 113.39(19) . . ?
C18B C22B C23B 110.30(19) . . ?
C24B C22B C23B 110.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_mgqian
_database_code_depnum_ccdc_archive 'CCDC 1419026'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C140 H156 Mg4 N4 O8'
_chemical_formula_weight         2119.93

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   15.3860(4)
_cell_length_b                   18.9900(5)
_cell_length_c                   20.3370(4)
_cell_angle_alpha                85.228(2)
_cell_angle_beta                 84.9367(18)
_cell_angle_gamma                81.210(2)
_cell_volume                     5834.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17125
_cell_measurement_theta_min      2.9416
_cell_measurement_theta_max      32.7140

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9551
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82508
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             20491
_reflns_number_gt                13012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'

_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)+(0.0876P)²+3.4358P] 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         20491
_refine_ls_number_parameters     1410
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.1943
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.122
_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 0.20067(5) 0.24001(5) -0.83550(4) 0.0289(2) Uani 1 1 d . . .
Mg2 Mg 0.34306(6) 0.11650(4) -0.78088(4) 0.0281(2) Uani 1 1 d . . .
Mg3 Mg 0.13578(6) 0.13431(5) -0.71736(4) 0.0338(2) Uani 1 1 d . . .
Mg4 Mg 0.26786(6) 0.23428(5) -0.68251(4) 0.0306(2) Uani 1 1 d . . .
O1 O 0.32292(11) 0.22388(9) -0.77718(8) 0.0282(4) Uani 1 1 d . . .
O2 O 0.25812(11) 0.12882(9) -0.68129(8) 0.0316(4) Uani 1 1 d . . .
O3 O 0.22214(11) 0.13121(9) -0.81681(8) 0.0309(4) Uani 1 1 d . . .
O4 O 0.13919(11) 0.24079(9) -0.74172(8) 0.0321(4) Uani 1 1 d . . .
N1 N 0.26103(14) 0.32247(11) -0.88245(12) 0.0330(6) Uani 1 1 d . . .
N2 N 0.39112(14) 0.02123(11) -0.73494(10) 0.0294(5) Uani 1 1 d . . .
N3 N 0.08238(14) 0.05723(12) -0.75792(10) 0.0335(6) Uani 1 1 d . . .
N4 N 0.19037(14) 0.31639(13) -0.63781(11) 0.0397(6) Uani 1 1 d . . .
C1 C 0.36860(16) 0.27882(13) -0.80328(13) 0.0266(6) Uani 1 1 d U . .
C2 C 0.33543(17) 0.32761(14) -0.85238(14) 0.0329(7) Uani 1 1 d U . .
C3 C 0.39711(19) 0.38207(16) -0.86459(16) 0.0446(8) Uani 1 1 d . . .
C4 C 0.46801(18) 0.35697(15) -0.82510(15) 0.0382(7) Uani 1 1 d . . .
C5 C 0.45399(16) 0.29266(14) -0.78717(13) 0.0293(7) Uani 1 1 d . . .
C6 C 0.51870(18) 0.26115(15) -0.74685(14) 0.0351(7) Uani 1 1 d . . .
H6A H 0.5127 0.2176 -0.7215 0.042 Uiso 1 1 calc R . .
C7 C 0.59491(19) 0.29511(18) -0.74382(15) 0.0458(9) Uani 1 1 d . . .
H7A H 0.6398 0.2726 -0.7167 0.055 Uiso 1 1 calc R . .
C8 C 0.60597(19) 0.35863(19) -0.77834(16) 0.0530(9) Uani 1 1 d . . .
H8A H 0.6566 0.3803 -0.7738 0.064 Uiso 1 1 calc R . .
C9 C 0.5405(2) 0.39208(18) -0.82139(17) 0.0542(9) Uani 1 1 d . . .
C10 C 0.5394(3) 0.4579(2) -0.8601(2) 0.0918(13) Uani 1 1 d . . .
H10A H 0.5876 0.4839 -0.8608 0.110 Uiso 1 1 calc R . .
C11 C 0.4697(3) 0.4839(2) -0.8961(2) 0.0973(14) Uani 1 1 d U . .
H11A H 0.4697 0.5290 -0.9200 0.117 Uiso 1 1 calc R . .
C12 C 0.3967(2) 0.44692(18) -0.8997(2) 0.0739(12) Uani 1 1 d . . .
H12A H 0.3493 0.4665 -0.9257 0.089 Uiso 1 1 calc R . .
C13 C 0.24166(18) 0.37147(14) -0.93880(15) 0.0383(8) Uani 1 1 d . . .
C14 C 0.1628(2) 0.42160(15) -0.93556(16) 0.0433(8) Uani 1 1 d . . .
C15 C 0.1432(2) 0.46824(17) -0.98992(16) 0.0498(9) Uani 1 1 d . . .
H15A H 0.0906 0.5017 -0.9877 0.060 Uiso 1 1 calc R . .
C16 C 0.1984(2) 0.46719(17) -1.04731(18) 0.0543(10) Uani 1 1 d . . .
H16A H 0.1842 0.5003 -1.0838 0.065 Uiso 1 1 calc R . .
C17 C 0.2742(2) 0.41778(16) -1.05147(17) 0.0491(9) Uani 1 1 d . . .
H17A H 0.3114 0.4167 -1.0913 0.059 Uiso 1 1 calc R . .
C18 C 0.29699(19) 0.36946(15) -0.99815(16) 0.0429(8) Uani 1 1 d . . .
C19 C 0.1033(2) 0.42561(18) -0.87157(17) 0.0519(9) Uani 1 1 d . . .
H19A H 0.1044 0.3759 -0.8509 0.062 Uiso 1 1 calc R . .
C20 C 0.0065(2) 0.4563(2) -0.88132(18) 0.0596(10) Uani 1 1 d . . .
H20A H -0.0170 0.4278 -0.9116 0.089 Uiso 1 1 calc R . .
H20B H 0.0030 0.5059 -0.9000 0.089 Uiso 1 1 calc R . .
H20C H -0.0282 0.4549 -0.8385 0.089 Uiso 1 1 calc R . .
C21 C 0.1395(2) 0.4690(2) -0.8232(2) 0.0722(12) Uani 1 1 d . . .
H21A H 0.1995 0.4471 -0.8143 0.108 Uiso 1 1 calc R . .
H21B H 0.1018 0.4698 -0.7818 0.108 Uiso 1 1 calc R . .
H21C H 0.1403 0.5179 -0.8425 0.108 Uiso 1 1 calc R . .
C22 C 0.37984(19) 0.31423(15) -1.00752(16) 0.0438(8) Uani 1 1 d . . .
H22A H 0.3934 0.2907 -0.9630 0.053 Uiso 1 1 calc R . .
C23 C 0.3630(2) 0.25666(17) -1.05089(15) 0.0497(9) Uani 1 1 d . . .
H23A H 0.3121 0.2348 -1.0313 0.075 Uiso 1 1 calc R . .
H23B H 0.4152 0.2200 -1.0539 0.075 Uiso 1 1 calc R . .
H23C H 0.3510 0.2782 -1.0953 0.075 Uiso 1 1 calc R . .
C24 C 0.4617(2) 0.3481(2) -1.0371(2) 0.0740(13) Uani 1 1 d . . .
H24A H 0.4723 0.3847 -1.0088 0.111 Uiso 1 1 calc R . .
H24B H 0.4510 0.3699 -1.0816 0.111 Uiso 1 1 calc R . .
H24C H 0.5134 0.3110 -1.0397 0.111 Uiso 1 1 calc R . .
C25 C 0.28223(17) 0.06246(14) -0.64810(12) 0.0319(6) Uani 1 1 d . . .
C26 C 0.34479(18) 0.01030(14) -0.67556(12) 0.0316(7) Uani 1 1 d . . .
C27 C 0.35001(19) -0.05450(16) -0.62821(13) 0.0386(7) Uani 1 1 d . . .
C28 C 0.29623(18) -0.03341(16) -0.57107(12) 0.0371(7) Uani 1 1 d . . .
C29 C 0.25455(17) 0.03864(15) -0.58073(12) 0.0358(7) Uani 1 1 d . . .
C30 C 0.20241(18) 0.06789(18) -0.52813(13) 0.0439(8) Uani 1 1 d . . .
H30A H 0.1741 0.1160 -0.5321 0.053 Uiso 1 1 calc R . .
C31 C 0.19162(19) 0.02531(19) -0.46808(13) 0.0531(9) Uani 1 1 d . . .
H31A H 0.1570 0.0462 -0.4317 0.064 Uiso 1 1 calc R . .
C32 C 0.22944(19) -0.04522(19) -0.46053(14) 0.0536(9) Uani 1 1 d . . .
H32A H 0.2194 -0.0724 -0.4199 0.064 Uiso 1 1 calc R . .
C33 C 0.28426(19) -0.07777(17) -0.51424(13) 0.0454(8) Uani 1 1 d . . .
C34 C 0.3251(2) -0.14969(18) -0.51679(14) 0.0512(8) Uani 1 1 d . . .
H34A H 0.3180 -0.1825 -0.4795 0.061 Uiso 1 1 calc R . .
C35 C 0.3749(2) -0.17242(17) -0.57263(14) 0.0485(8) Uani 1 1 d . . .
H35A H 0.4008 -0.2211 -0.5735 0.058 Uiso 1 1 calc R . .
C36 C 0.3889(2) -0.12448(16) -0.62955(14) 0.0425(8) Uani 1 1 d . . .
H36A H 0.4244 -0.1408 -0.6675 0.051 Uiso 1 1 calc R . .
C37 C 0.46927(19) -0.02763(15) -0.74991(13) 0.0342(7) Uani 1 1 d . . .
C38 C 0.4768(2) -0.06340(15) -0.80919(14) 0.0381(8) Uani 1 1 d . . .
C39 C 0.5551(2) -0.10723(18) -0.82663(17) 0.0552(10) Uani 1 1 d . . .
H39A H 0.5606 -0.1305 -0.8667 0.066 Uiso 1 1 calc R . .
C40 C 0.6253(3) -0.1178(2) -0.78668(19) 0.0657(11) Uani 1 1 d . . .
H40A H 0.6776 -0.1490 -0.7988 0.079 Uiso 1 1 calc R . .
C41 C 0.6187(2) -0.08258(17) -0.72932(17) 0.0518(9) Uani 1 1 d . . .
H41A H 0.6671 -0.0894 -0.7024 0.062 Uiso 1 1 calc R . .
C42 C 0.5418(2) -0.03697(16) -0.71020(14) 0.0395(8) Uani 1 1 d . . .
C43 C 0.4000(2) -0.05418(16) -0.85259(13) 0.0397(8) Uani 1 1 d . . .
H43A H 0.3724 -0.0030 -0.8525 0.048 Uiso 1 1 calc R . .
C44 C 0.4258(3) -0.07000(19) -0.92482(15) 0.0569(10) Uani 1 1 d . . .
H44A H 0.4730 -0.0428 -0.9426 0.085 Uiso 1 1 calc R . .
H44B H 0.3744 -0.0561 -0.9508 0.085 Uiso 1 1 calc R . .
H44C H 0.4466 -0.1212 -0.9274 0.085 Uiso 1 1 calc R . .
C45 C 0.3299(2) -0.09908(17) -0.82237(16) 0.0490(9) Uani 1 1 d . . .
H45A H 0.3138 -0.0878 -0.7763 0.074 Uiso 1 1 calc R . .
H45B H 0.3535 -0.1499 -0.8238 0.074 Uiso 1 1 calc R . .
H45C H 0.2776 -0.0882 -0.8477 0.074 Uiso 1 1 calc R . .
C46 C 0.5427(2) 0.00385(18) -0.64897(14) 0.0476(8) Uani 1 1 d . . .
H46A H 0.4811 0.0266 -0.6365 0.057 Uiso 1 1 calc R . .
C47 C 0.5766(3) -0.0453(2) -0.58996(18) 0.0813(12) Uani 1 1 d U . .
H47A H 0.5445 -0.0864 -0.5835 0.122 Uiso 1 1 calc R . .
H47B H 0.5673 -0.0188 -0.5500 0.122 Uiso 1 1 calc R . .
H47C H 0.6397 -0.0620 -0.5987 0.122 Uiso 1 1 calc R . .
C48 C 0.6011(2) 0.06268(17) -0.66286(16) 0.0490(9) Uani 1 1 d . . .
H48A H 0.5776 0.0968 -0.6981 0.073 Uiso 1 1 calc R . .
H48B H 0.6613 0.0414 -0.6768 0.073 Uiso 1 1 calc R . .
H48C H 0.6016 0.0876 -0.6226 0.073 Uiso 1 1 calc R . .
C49 C 0.18830(16) 0.08024(13) -0.84964(12) 0.0262(6) Uani 1 1 d . . .
C50 C 0.12111(17) 0.04540(14) -0.82072(12) 0.0290(6) Uani 1 1 d . . .
C51 C 0.09783(17) -0.00053(14) -0.87091(12) 0.0272(6) Uani 1 1 d . . .
C52 C 0.15424(17) 0.01208(13) -0.92838(12) 0.0256(6) Uani 1 1 d . . .
C53 C 0.20941(17) 0.06342(13) -0.91739(12) 0.0261(6) Uani 1 1 d . . .
C54 C 0.26355(18) 0.08451(14) -0.97045(12) 0.0304(7) Uani 1 1 d . . .
H54A H 0.3010 0.1189 -0.9657 0.037 Uiso 1 1 calc R . .
C55 C 0.26370(18) 0.05499(15) -1.03251(12) 0.0333(7) Uani 1 1 d . . .
H55A H 0.3013 0.0703 -1.0687 0.040 Uiso 1 1 calc R . .
C56 C 0.21100(19) 0.00504(15) -1.04154(12) 0.0345(7) Uani 1 1 d . . .
H56A H 0.2135 -0.0145 -1.0833 0.041 Uiso 1 1 calc R . .
C57 C 0.15280(18) -0.01759(14) -0.98865(12) 0.0282(6) Uani 1 1 d . . .
C58 C 0.09143(18) -0.06677(14) -0.98936(12) 0.0320(7) Uani 1 1 d . . .
H58A H 0.0890 -0.0909 -1.0281 0.038 Uiso 1 1 calc R . .
C59 C 0.03610(19) -0.07943(14) -0.93466(12) 0.0315(7) Uani 1 1 d . . .
H59A H -0.0047 -0.1118 -0.9369 0.038 Uiso 1 1 calc R . .
C60 C 0.03704(18) -0.04628(14) -0.87478(12) 0.0310(7) Uani 1 1 d . . .
H60A H -0.0033 -0.0554 -0.8381 0.037 Uiso 1 1 calc R . .
C61 C 0.01363(17) 0.01498(16) -0.73592(12) 0.0368(7) Uani 1 1 d . . .
C62 C 0.03432(19) -0.05714(16) -0.71099(12) 0.0396(7) Uani 1 1 d . . .
C63 C -0.0339(2) -0.09811(18) -0.69378(13) 0.0489(8) Uani 1 1 d . . .
H63A H -0.0200 -0.1463 -0.6770 0.059 Uiso 1 1 calc R . .
C64 C -0.1204(2) -0.06962(18) -0.70088(14) 0.0529(8) Uani 1 1 d . . .
H64A H -0.1656 -0.0987 -0.6909 0.063 Uiso 1 1 calc R . .
C65 C -0.1420(2) 0.00173(19) -0.72269(13) 0.0490(8) Uani 1 1 d . . .
H65A H -0.2022 0.0214 -0.7261 0.059 Uiso 1 1 calc R . .
C66 C -0.07561(19) 0.04537(16) -0.73988(12) 0.0398(7) Uani 1 1 d . . .
C67 C 0.12824(19) -0.09410(16) -0.70282(13) 0.0410(7) Uani 1 1 d . . .
H67A H 0.1696 -0.0592 -0.7182 0.049 Uiso 1 1 calc R . .
C68 C 0.1419(2) -0.11767(18) -0.63066(14) 0.0512(9) Uani 1 1 d . . .
H68A H 0.1300 -0.0759 -0.6042 0.077 Uiso 1 1 calc R . .
H68B H 0.2029 -0.1406 -0.6268 0.077 Uiso 1 1 calc R . .
H68C H 0.1015 -0.1516 -0.6145 0.077 Uiso 1 1 calc R . .
C69 C 0.1522(2) -0.15958(17) -0.74403(14) 0.0540(9) Uani 1 1 d . . .
H69A H 0.2147 -0.1788 -0.7409 0.081 Uiso 1 1 calc R . .
H69B H 0.1414 -0.1455 -0.7904 0.081 Uiso 1 1 calc R . .
H69C H 0.1159 -0.1962 -0.7271 0.081 Uiso 1 1 calc R . .
C70 C -0.10423(18) 0.12245(17) -0.76269(13) 0.0399(7) Uani 1 1 d . . .
H70A H -0.0513 0.1475 -0.7649 0.048 Uiso 1 1 calc R . .
C71 C -0.17554(19) 0.16199(19) -0.71612(15) 0.0501(9) Uani 1 1 d . . .
H71A H -0.1567 0.1558 -0.6709 0.075 Uiso 1 1 calc R . .
H71B H -0.2308 0.1425 -0.7171 0.075 Uiso 1 1 calc R . .
H71C H -0.1847 0.2129 -0.7305 0.075 Uiso 1 1 calc R . .
C72 C -0.1359(2) 0.12833(19) -0.83245(14) 0.0519(9) Uani 1 1 d . . .
H72A H -0.0894 0.1046 -0.8626 0.078 Uiso 1 1 calc R . .
H72B H -0.1497 0.1788 -0.8477 0.078 Uiso 1 1 calc R . .
H72C H -0.1889 0.1054 -0.8317 0.078 Uiso 1 1 calc R . .
C73 C 0.08671(17) 0.30145(15) -0.71636(14) 0.0359(7) Uani 1 1 d . . .
C74 C 0.11301(17) 0.33597(16) -0.66568(15) 0.0428(8) Uani 1 1 d . . .
C75 C 0.03731(19) 0.39206(18) -0.64723(17) 0.0574(9) Uani 1 1 d . . .
C76 C -0.02934(19) 0.38687(19) -0.68934(17) 0.0601(9) Uani 1 1 d . . .
C77 C -0.00139(18) 0.33081(16) -0.73274(15) 0.0441(8) Uani 1 1 d . . .
C78 C -0.06131(18) 0.31724(17) -0.77459(16) 0.0498(9) Uani 1 1 d . . .
H78A H -0.0464 0.2797 -0.8035 0.060 Uiso 1 1 calc R . .
C79 C -0.1453(2) 0.3596(2) -0.77433(19) 0.0687(11) Uani 1 1 d . . .
H79A H -0.1853 0.3507 -0.8046 0.082 Uiso 1 1 calc R . .
C80 C -0.1715(2) 0.4129(2) -0.7325(2) 0.0830(12) Uani 1 1 d . . .
H80A H -0.2289 0.4396 -0.7333 0.100 Uiso 1 1 calc R . .
C81 C -0.1112(2) 0.4281(2) -0.6870(2) 0.0793(12) Uani 1 1 d . . .
C82 C -0.1288(2) 0.4777(2) -0.6370(2) 0.0894(13) Uani 1 1 d U . .
H82A H -0.1849 0.5064 -0.6321 0.107 Uiso 1 1 calc R . .
C83 C -0.0651(3) 0.4838(2) -0.5963(2) 0.0857(12) Uani 1 1 d U . .
H83A H -0.0783 0.5175 -0.5635 0.103 Uiso 1 1 calc R . .
C84 C 0.0202(2) 0.4423(2) -0.6004(2) 0.0781(11) Uani 1 1 d U . .
H84A H 0.0637 0.4487 -0.5720 0.094 Uiso 1 1 calc R . .
C85 C 0.21292(17) 0.35886(16) -0.58783(15) 0.0420(8) Uani 1 1 d . . .
C86 C 0.24701(19) 0.42362(16) -0.60667(16) 0.0482(8) Uani 1 1 d . . .
C87 C 0.2764(2) 0.45984(17) -0.55774(18) 0.0579(9) Uani 1 1 d . . .
H87A H 0.2997 0.5029 -0.5703 0.069 Uiso 1 1 calc R . .
C88 C 0.2730(2) 0.43584(19) -0.49306(18) 0.0624(10) Uani 1 1 d . . .
H88A H 0.2949 0.4610 -0.4611 0.075 Uiso 1 1 calc R . .
C89 C 0.2369(2) 0.37378(19) -0.47424(17) 0.0616(10) Uani 1 1 d . . .
H89A H 0.2329 0.3572 -0.4288 0.074 Uiso 1 1 calc R . .
C90 C 0.20626(19) 0.33524(18) -0.52075(15) 0.0519(8) Uani 1 1 d . . .
C91 C 0.2526(2) 0.45569(16) -0.67721(18) 0.0540(9) Uani 1 1 d . . .
H91A H 0.2261 0.4247 -0.7050 0.065 Uiso 1 1 calc R . .
C92 C 0.3474(2) 0.45816(19) -0.7049(2) 0.0658(12) Uani 1 1 d . . .
H92A H 0.3803 0.4097 -0.7033 0.099 Uiso 1 1 calc R . .
H92B H 0.3751 0.4881 -0.6784 0.099 Uiso 1 1 calc R . .
H92C H 0.3478 0.4783 -0.7509 0.099 Uiso 1 1 calc R . .
C93 C 0.1997(3) 0.5310(2) -0.6837(2) 0.0762(12) Uani 1 1 d . . .
H93A H 0.1377 0.5289 -0.6689 0.114 Uiso 1 1 calc R . .
H93B H 0.2040 0.5498 -0.7300 0.114 Uiso 1 1 calc R . .
H93C H 0.2237 0.5624 -0.6563 0.114 Uiso 1 1 calc R . .
C94 C 0.1644(2) 0.2694(2) -0.49557(16) 0.0698(10) Uani 1 1 d . . .
H94A H 0.1661 0.2392 -0.5338 0.084 Uiso 1 1 calc R . .
C95 C 0.2110(3) 0.2226(2) -0.44034(17) 0.0881(12) Uani 1 1 d . . .
H95A H 0.2743 0.2130 -0.4531 0.132 Uiso 1 1 calc R . .
H95B H 0.1870 0.1774 -0.4332 0.132 Uiso 1 1 calc R . .
H95C H 0.2013 0.2475 -0.3994 0.132 Uiso 1 1 calc R . .
C96 C 0.0666(2) 0.2909(2) -0.4719(2) 0.0835(11) Uani 1 1 d U . .
H96A H 0.0364 0.3212 -0.5068 0.125 Uiso 1 1 calc R . .
H96B H 0.0627 0.3173 -0.4321 0.125 Uiso 1 1 calc R . .
H96C H 0.0386 0.2479 -0.4617 0.125 Uiso 1 1 calc R . .
O1S O 0.11548(12) 0.23500(10) -0.91063(9) 0.0347(5) Uani 1 1 d . . .
O2S O 0.45308(12) 0.11872(10) -0.85005(8) 0.0337(5) Uani 1 1 d . . .
O3S O 0.04472(12) 0.14051(11) -0.63339(9) 0.0464(5) Uani 1 1 d . . .
O4S O 0.37040(12) 0.22810(10) -0.62164(9) 0.0353(5) Uani 1 1 d . . .
C1S C 0.12500(18) 0.25521(16) -0.98110(13) 0.0368(7) Uani 1 1 d . . .
H1SA H 0.1485 0.2132 -1.0064 0.044 Uiso 1 1 calc R . .
H1SB H 0.1650 0.2916 -0.9906 0.044 Uiso 1 1 calc R . .
C2S C 0.0313(2) 0.28569(18) -0.99842(16) 0.0489(9) Uani 1 1 d . . .
H2SA H 0.0209 0.2739 -1.0433 0.059 Uiso 1 1 calc R . .
H2SB H 0.0205 0.3382 -0.9963 0.059 Uiso 1 1 calc R . .
C3S C -0.02788(18) 0.24927(16) -0.94547(14) 0.0383(7) Uani 1 1 d . . .
H3SA H -0.0644 0.2848 -0.9178 0.046 Uiso 1 1 calc R . .
H3SB H -0.0670 0.2220 -0.9660 0.046 Uiso 1 1 calc R . .
C4S C 0.03711(17) 0.20011(15) -0.90521(13) 0.0330(7) Uani 1 1 d . . .
H4SA H 0.0136 0.1944 -0.8585 0.040 Uiso 1 1 calc R . .
H4SB H 0.0504 0.1525 -0.9233 0.040 Uiso 1 1 calc R . .
C5S C 0.44829(19) 0.15683(15) -0.91403(13) 0.0352(7) Uani 1 1 d . . .
H5SA H 0.3954 0.1938 -0.9147 0.042 Uiso 1 1 calc R . .
H5SB H 0.4457 0.1237 -0.9487 0.042 Uiso 1 1 calc R . .
C6S C 0.53225(19) 0.19104(16) -0.92517(14) 0.0389(8) Uani 1 1 d . . .
H6SA H 0.5230 0.2392 -0.9082 0.047 Uiso 1 1 calc R . .
H6SB H 0.5525 0.1948 -0.9727 0.047 Uiso 1 1 calc R . .
C7S C 0.5980(2) 0.13970(18) -0.88584(16) 0.0532(10) Uani 1 1 d . . .
H7SA H 0.6409 0.1111 -0.9159 0.064 Uiso 1 1 calc R . .
H7SB H 0.6306 0.1663 -0.8588 0.064 Uiso 1 1 calc R . .
C8S C 0.5455(2) 0.0938(2) -0.84364(18) 0.0645(11) Uani 1 1 d . . .
H8SA H 0.5603 0.0441 -0.8567 0.077 Uiso 1 1 calc R . .
H8SB H 0.5589 0.0945 -0.7970 0.077 Uiso 1 1 calc R . .
C9S C 0.0177(2) 0.07724(18) -0.59540(13) 0.0483(8) Uani 1 1 d . . .
H9SA H 0.0690 0.0395 -0.5897 0.058 Uiso 1 1 calc R . .
H9SB H -0.0270 0.0579 -0.6180 0.058 Uiso 1 1 calc R . .
C10S C -0.0209(2) 0.1035(2) -0.52905(15) 0.0605(9) Uani 1 1 d U . .
H10B H 0.0259 0.1060 -0.4993 0.073 Uiso 1 1 calc R . .
H10C H -0.0627 0.0726 -0.5071 0.073 Uiso 1 1 calc R . .
C11S C -0.0678(2) 0.1774(2) -0.54933(15) 0.0623(9) Uani 1 1 d U . .
H11B H -0.0744 0.2090 -0.5123 0.075 Uiso 1 1 calc R . .
H11C H -0.1269 0.1748 -0.5639 0.075 Uiso 1 1 calc R . .
C12S C -0.0069(2) 0.20453(18) -0.60700(15) 0.0547(9) Uani 1 1 d . . .
H12B H -0.0421 0.2324 -0.6414 0.066 Uiso 1 1 calc R . .
H12C H 0.0322 0.2352 -0.5911 0.066 Uiso 1 1 calc R . .
C13S C 0.41860(17) 0.28326(14) -0.60153(14) 0.0360(7) Uani 1 1 d . . .
H13A H 0.3820 0.3129 -0.5687 0.043 Uiso 1 1 calc R . .
H13B H 0.4360 0.3146 -0.6402 0.043 Uiso 1 1 calc R . .
C14S C 0.49834(19) 0.24161(15) -0.57165(15) 0.0405(8) Uani 1 1 d . . .
H14A H 0.5229 0.2702 -0.5412 0.049 Uiso 1 1 calc R . .
H14B H 0.5448 0.2254 -0.6062 0.049 Uiso 1 1 calc R . .
C15S C 0.4605(2) 0.17875(18) -0.53438(15) 0.0485(8) Uani 1 1 d . . .
H15B H 0.5069 0.1369 -0.5285 0.058 Uiso 1 1 calc R . .
H15C H 0.4325 0.1917 -0.4905 0.058 Uiso 1 1 calc R . .
C16S C 0.3925(2) 0.16362(17) -0.57937(16) 0.0524(9) Uani 1 1 d . . .
H16B H 0.4172 0.1232 -0.6064 0.063 Uiso 1 1 calc R . .
H16C H 0.3393 0.1512 -0.5527 0.063 Uiso 1 1 calc R . .
C1Q C 0.30948(17) 0.64301(11) 0.49165(14) 0.0729(12) Uani 1 1 d G . .
C2Q C 0.3023(2) 0.63087(14) 0.56013(14) 0.1088(18) Uani 1 1 d G . .
H2QA H 0.2472 0.6435 0.5844 0.131 Uiso 1 1 calc R . .
C3Q C 0.3757(3) 0.60028(16) 0.59312(15) 0.134(2) Uani 1 1 d GU . .
H3QA H 0.3708 0.5920 0.6399 0.161 Uiso 1 1 calc R . .
C4Q C 0.4563(2) 0.58182(15) 0.5576(2) 0.134(2) Uani 1 1 d GU . .
H4QA H 0.5065 0.5609 0.5802 0.161 Uiso 1 1 calc R . .
C5Q C 0.46347(16) 0.59395(14) 0.4892(2) 0.1176(19) Uani 1 1 d GU . .
H5QA H 0.5185 0.5813 0.4649 0.141 Uiso 1 1 calc R . .
C6Q C 0.39006(19) 0.62454(13) 0.45616(15) 0.0875(14) Uani 1 1 d G . .
H6QA H 0.3950 0.6328 0.4094 0.105 Uiso 1 1 calc R . .
C7Q C 0.2323(4) 0.6743(3) 0.4553(3) 0.142(2) Uani 1 1 d . . .
H7QA H 0.1783 0.6634 0.4807 0.213 Uiso 1 1 calc R . .
H7QB H 0.2369 0.6540 0.4121 0.213 Uiso 1 1 calc R . .
H7QC H 0.2306 0.7262 0.4488 0.213 Uiso 1 1 calc R . .
C8Q C 0.5703(2) -0.3194(2) 0.30775(17) 0.0579(14) Uani 0.570(3) 1 d PG A 1
C9Q C 0.5175(3) -0.28223(19) 0.2604(2) 0.0719(19) Uani 0.570(3) 1 d PG A 1
H9QA H 0.5097 -0.2315 0.2563 0.086 Uiso 0.570(3) 1 calc PR A 1
C10Q C 0.4763(3) -0.3193(3) 0.2192(2) 0.0719(17) Uani 0.570(3) 1 d PG A 1
H10D H 0.4402 -0.2939 0.1868 0.086 Uiso 0.570(3) 1 calc PR A 1
C11Q C 0.4877(4) -0.3935(3) 0.2252(2) 0.0843(19) Uani 0.570(3) 1 d PG A 1
H11D H 0.4595 -0.4189 0.1970 0.101 Uiso 0.570(3) 1 calc PR A 1
C12Q C 0.5405(4) -0.4307(2) 0.2726(3) 0.104(2) Uani 0.570(3) 1 d PG A 1
H12D H 0.5483 -0.4814 0.2767 0.124 Uiso 0.570(3) 1 calc PR A 1
C13Q C 0.5817(3) -0.3936(2) 0.3138(2) 0.0755(19) Uani 0.570(3) 1 d PG A 1
H13C H 0.6178 -0.4190 0.3462 0.091 Uiso 0.570(3) 1 calc PR A 1
C14Q C 0.6159(6) -0.2803(5) 0.3509(4) 0.099(2) Uani 0.570(3) 1 d P A 1
H14C H 0.6063 -0.2987 0.3970 0.148 Uiso 0.570(3) 1 calc PR A 1
H14D H 0.5924 -0.2293 0.3466 0.148 Uiso 0.570(3) 1 calc PR A 1
H14E H 0.6793 -0.2869 0.3376 0.148 Uiso 0.570(3) 1 calc PR A 1
C8R C 0.4878(3) -0.3438(3) 0.2612(2) 0.0579(14) Uani 0.430(3) 1 d PG A 2
C9R C 0.5245(4) -0.4142(3) 0.2763(3) 0.0719(19) Uani 0.430(3) 1 d PG A 2
H9R H 0.4898 -0.4515 0.2761 0.086 Uiso 0.430(3) 1 calc PR A 2
C10R C 0.6120(4) -0.4301(3) 0.2915(3) 0.0719(17) Uani 0.430(3) 1 d PG A 2
H10R H 0.6371 -0.4782 0.3018 0.086 Uiso 0.430(3) 1 calc PR A 2
C11R C 0.6628(3) -0.3755(4) 0.2917(3) 0.0843(19) Uani 0.430(3) 1 d PG A 2
H11R H 0.7225 -0.3863 0.3022 0.101 Uiso 0.430(3) 1 calc PR A 2
C12R C 0.6261(4) -0.3051(3) 0.2767(3) 0.104(2) Uani 0.430(3) 1 d PG A 2
H12R H 0.6608 -0.2678 0.2768 0.124 Uiso 0.430(3) 1 calc PR A 2
C13R C 0.5386(4) -0.2892(3) 0.2614(3) 0.0755(19) Uani 0.430(3) 1 d PG A 2
H13R H 0.5135 -0.2411 0.2511 0.091 Uiso 0.430(3) 1 calc PR A 2
C14R C 0.3950(8) -0.3295(6) 0.2389(6) 0.099(2) Uani 0.430(3) 1 d P A 2
H14F H 0.3680 -0.2810 0.2489 0.148 Uiso 0.430(3) 1 calc PR A 2
H14G H 0.3599 -0.3641 0.2623 0.148 Uiso 0.430(3) 1 calc PR A 2
H14H H 0.3970 -0.3341 0.1912 0.148 Uiso 0.430(3) 1 calc PR A 2
C15Q C -0.2716(2) 0.31123(18) -0.99459(14) 0.0531(14) Uani 0.527(2) 1 d PGD B 1
C16Q C -0.2857(3) 0.36991(16) -1.04001(17) 0.0462(13) Uani 0.527(2) 1 d PG B 1
H16D H -0.3002 0.4166 -1.0250 0.055 Uiso 0.527(2) 1 calc PR B 1
C17Q C -0.2785(3) 0.3602(2) -1.10738(16) 0.0637(16) Uani 0.527(2) 1 d PG B 1
H17B H -0.2882 0.4003 -1.1384 0.076 Uiso 0.527(2) 1 calc PR B 1
C18Q C -0.2573(3) 0.2919(3) -1.12933(15) 0.0617(15) Uani 0.527(2) 1 d PG B 1
H18A H -0.2524 0.2853 -1.1754 0.074 Uiso 0.527(2) 1 calc PR B 1
C19Q C -0.2432(3) 0.2332(2) -1.0839(2) 0.0627(16) Uani 0.527(2) 1 d PG B 1
H19B H -0.2287 0.1865 -1.0989 0.075 Uiso 0.527(2) 1 calc PR B 1
C20Q C -0.2504(3) 0.24287(16) -1.01655(18) 0.0551(15) Uani 0.527(2) 1 d PG B 1
H20D H -0.2408 0.2028 -0.9855 0.066 Uiso 0.527(2) 1 calc PR B 1
C21Q C -0.2791(6) 0.3209(4) -0.9219(3) 0.081(2) Uani 0.527(2) 1 d PD B 1
H21D H -0.2480 0.3602 -0.9136 0.122 Uiso 0.527(2) 1 calc PR B 1
H21E H -0.2528 0.2768 -0.8982 0.122 Uiso 0.527(2) 1 calc PR B 1
H21F H -0.3414 0.3321 -0.9063 0.122 Uiso 0.527(2) 1 calc PR B 1
C22Q C 0.1550(3) 0.3267(2) -1.1870(3) 0.132(3) Uani 0.555(3) 1 d PGDU C 1
C23Q C 0.0721(4) 0.3545(3) -1.2076(3) 0.136(3) Uani 0.555(3) 1 d PG C 1
H23D H 0.0601 0.4032 -1.2233 0.163 Uiso 0.555(3) 1 calc PR C 1
C24Q C 0.0069(3) 0.3110(4) -1.2052(3) 0.162(4) Uani 0.555(3) 1 d PG C 1
H24D H -0.0498 0.3300 -1.2193 0.195 Uiso 0.555(3) 1 calc PR C 1
C25Q C 0.0245(4) 0.2396(3) -1.1823(3) 0.115(2) Uani 0.555(3) 1 d PGU C 1
H25A H -0.0201 0.2099 -1.1806 0.138 Uiso 0.555(3) 1 calc PR C 1
C26Q C 0.1074(4) 0.2118(2) -1.1617(3) 0.090(2) Uani 0.555(3) 1 d PG C 1
H26A H 0.1194 0.1630 -1.1460 0.108 Uiso 0.555(3) 1 calc PR C 1
C27Q C 0.1726(3) 0.2553(2) -1.1641(3) 0.0921(18) Uani 0.555(3) 1 d PGU C 1
H27A H 0.2293 0.2363 -1.1500 0.111 Uiso 0.555(3) 1 calc PR C 1
C28Q C 0.2122(6) 0.3840(5) -1.2118(6) 0.155(4) Uani 0.555(3) 1 d PD C 1
H28A H 0.1947 0.4260 -1.1862 0.232 Uiso 0.555(3) 1 calc PR C 1
H28B H 0.2042 0.3975 -1.2587 0.232 Uiso 0.555(3) 1 calc PR C 1
H28C H 0.2743 0.3652 -1.2064 0.232 Uiso 0.555(3) 1 calc PR C 1
C15Z C -0.1999(2) 0.3094(2) -1.08878(17) 0.0531(14) Uani 0.473(2) 1 d PGD B 2
C16Z C -0.2176(3) 0.24132(19) -1.0673(2) 0.0462(13) Uani 0.473(2) 1 d PG B 2
H16E H -0.2001 0.2029 -1.0949 0.055 Uiso 0.473(2) 1 calc PR B 2
C17Z C -0.2610(4) 0.2294(2) -1.0054(2) 0.0637(16) Uani 0.473(2) 1 d PG B 2
H17C H -0.2731 0.1829 -0.9907 0.076 Uiso 0.473(2) 1 calc PR B 2
C18Z C -0.2866(3) 0.2857(3) -0.96496(19) 0.0617(15) Uani 0.473(2) 1 d PG B 2
H18B H -0.3162 0.2775 -0.9226 0.074 Uiso 0.473(2) 1 calc PR B 2
C19Z C -0.2689(3) 0.3538(3) -0.9864(2) 0.0627(16) Uani 0.473(2) 1 d PG B 2
H19C H -0.2864 0.3922 -0.9588 0.075 Uiso 0.473(2) 1 calc PR B 2
C20Z C -0.2255(3) 0.36569(19) -1.0484(2) 0.0551(15) Uani 0.473(2) 1 d PG B 2
H20E H -0.2134 0.4123 -1.0630 0.066 Uiso 0.473(2) 1 calc PR B 2
C21Z C -0.1473(6) 0.3198(5) -1.1557(3) 0.081(2) Uani 0.473(2) 1 d PD B 2
H21G H -0.1571 0.2835 -1.1847 0.122 Uiso 0.473(2) 1 calc PR B 2
H21H H -0.0843 0.3149 -1.1489 0.122 Uiso 0.473(2) 1 calc PR B 2
H21I H -0.1669 0.3674 -1.1762 0.122 Uiso 0.473(2) 1 calc PR B 2
C22Z C 0.1189(4) 0.2607(3) -1.1967(3) 0.132(3) Uani 0.445(3) 1 d PGDU C 2
C23Z C 0.0665(5) 0.2705(3) -1.2499(4) 0.136(3) Uani 0.445(3) 1 d PG C 2
H23E H 0.0494 0.2304 -1.2676 0.163 Uiso 0.445(3) 1 calc PR C 2
C24Z C 0.0391(6) 0.3390(4) -1.2772(4) 0.162(4) Uani 0.445(3) 1 d PG C 2
H24E H 0.0033 0.3457 -1.3136 0.195 Uiso 0.445(3) 1 calc PR C 2
C25Z C 0.0641(6) 0.3977(3) -1.2513(4) 0.115(2) Uani 0.445(3) 1 d PGU C 2
H25B H 0.0453 0.4445 -1.2700 0.138 Uiso 0.445(3) 1 calc PR C 2
C26Z C 0.1165(5) 0.3879(3) -1.1981(4) 0.090(2) Uani 0.445(3) 1 d PG C 2
H26B H 0.1336 0.4280 -1.1803 0.108 Uiso 0.445(3) 1 calc PR C 2
C27Z C 0.1439(5) 0.3194(3) -1.1708(3) 0.0921(18) Uani 0.445(3) 1 d PGU C 2
H27B H 0.1797 0.3127 -1.1344 0.111 Uiso 0.445(3) 1 calc PR C 2
C28Z C 0.1500(8) 0.1891(5) -1.1658(7) 0.155(4) Uani 0.445(3) 1 d PD C 2
H28D H 0.1686 0.1558 -1.2003 0.232 Uiso 0.445(3) 1 calc PR C 2
H28E H 0.1020 0.1724 -1.1366 0.232 Uiso 0.445(3) 1 calc PR C 2
H28F H 0.2000 0.1918 -1.1398 0.232 Uiso 0.445(3) 1 calc PR C 2


_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 O3 2.0507(19) . ?
Mg1 O4 2.0530(18) . ?
Mg1 N1 2.065(2) . ?
Mg1 O1S 2.116(2) . ?
Mg1 O1 2.2796(19) . ?
Mg1 C2 2.832(3) . ?
Mg1 Mg2 3.1560(12) . ?
Mg1 Mg3 3.1913(12) . ?
Mg1 Mg4 3.3524(12) . ?
Mg2 O1 2.0220(19) . ?
Mg2 O3 2.030(2) . ?
Mg2 N2 2.031(2) . ?
Mg2 O2S 2.1067(19) . ?
Mg2 O2 2.3201(18) . ?
Mg2 C26 2.816(3) . ?
Mg2 Mg4 3.1445(12) . ?
Mg2 Mg3 3.3120(12) . ?
Mg3 N3 2.046(2) . ?
Mg3 O4 2.049(2) . ?
Mg3 O2 2.065(2) . ?
Mg3 O3S 2.1105(19) . ?
Mg3 O3 2.3196(18) . ?
Mg3 C50 2.848(3) . ?
Mg3 C25 2.868(3) . ?
Mg3 Mg4 3.1453(12) . ?
Mg4 O2 2.0290(19) . ?
Mg4 N4 2.039(2) . ?
Mg4 O1 2.0463(18) . ?
Mg4 O4S 2.073(2) . ?
Mg4 O4 2.3886(19) . ?
Mg4 C74 2.843(3) . ?
O1 C1 1.389(3) . ?
O2 C25 1.393(3) . ?
O3 C49 1.406(3) . ?
O4 C73 1.409(3) . ?
N1 C2 1.364(3) . ?
N1 C13 1.437(4) . ?
N2 C26 1.364(3) . ?
N2 C37 1.429(3) . ?
N3 C50 1.382(3) . ?
N3 C61 1.442(3) . ?
N4 C74 1.351(4) . ?
N4 C85 1.445(4) . ?
C1 C2 1.381(4) . ?
C1 C5 1.449(4) . ?
C2 C3 1.499(4) . ?
C3 C12 1.371(4) . ?
C3 C4 1.412(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.424(4) . ?
C5 C6 1.379(4) . ?
C6 C7 1.430(4) . ?
C7 C8 1.370(5) . ?
C8 C9 1.432(4) . ?
C9 C10 1.419(5) . ?
C10 C11 1.360(6) . ?
C11 C12 1.422(5) . ?
C13 C18 1.414(4) . ?
C13 C14 1.423(4) . ?
C14 C15 1.383(4) . ?
C14 C19 1.524(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.382(4) . ?
C17 C18 1.394(4) . ?
C18 C22 1.531(4) . ?
C19 C21 1.525(5) . ?
C19 C20 1.538(4) . ?
C22 C23 1.525(5) . ?
C22 C24 1.553(4) . ?
C25 C26 1.388(4) . ?
C25 C29 1.455(3) . ?
C26 C27 1.495(4) . ?
C27 C36 1.373(4) . ?
C27 C28 1.415(4) . ?
C28 C33 1.388(4) . ?
C28 C29 1.425(4) . ?
C29 C30 1.381(4) . ?
C30 C31 1.419(4) . ?
C31 C32 1.378(5) . ?
C32 C33 1.441(4) . ?
C33 C34 1.416(5) . ?
C34 C35 1.375(4) . ?
C35 C36 1.434(4) . ?
C37 C42 1.416(4) . ?
C37 C38 1.420(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.516(4) . ?
C39 C40 1.390(5) . ?
C40 C41 1.380(5) . ?
C41 C42 1.401(4) . ?
C42 C46 1.523(4) . ?
C43 C44 1.530(4) . ?
C43 C45 1.531(4) . ?
C46 C48 1.531(4) . ?
C46 C47 1.536(5) . ?
C49 C50 1.375(3) . ?
C49 C53 1.438(3) . ?
C50 C51 1.496(4) . ?
C51 C60 1.381(4) . ?
C51 C52 1.419(3) . ?
C52 C57 1.394(3) . ?
C52 C53 1.430(4) . ?
C53 C54 1.375(3) . ?
C54 C55 1.423(4) . ?
C55 C56 1.371(4) . ?
C56 C57 1.419(4) . ?
C57 C58 1.428(4) . ?
C58 C59 1.368(4) . ?
C59 C60 1.419(4) . ?
C61 C66 1.412(4) . ?
C61 C62 1.419(4) . ?
C62 C63 1.403(4) . ?
C62 C67 1.524(4) . ?
C63 C64 1.374(4) . ?
C64 C65 1.390(5) . ?
C65 C66 1.415(4) . ?
C66 C70 1.509(4) . ?
C67 C68 1.521(4) . ?
C67 C69 1.537(4) . ?
C70 C72 1.530(4) . ?
C70 C71 1.532(4) . ?
C73 C74 1.387(4) . ?
C73 C77 1.441(4) . ?
C74 C75 1.497(4) . ?
C75 C84 1.384(5) . ?
C75 C76 1.412(4) . ?
C76 C81 1.377(4) . ?
C76 C77 1.431(4) . ?
C77 C78 1.374(4) . ?
C78 C79 1.414(4) . ?
C79 C80 1.367(5) . ?
C80 C81 1.440(5) . ?
C81 C82 1.423(5) . ?
C82 C83 1.361(5) . ?
C83 C84 1.424(5) . ?
C85 C90 1.400(4) . ?
C85 C86 1.420(4) . ?
C86 C87 1.399(4) . ?
C86 C91 1.512(5) . ?
C87 C88 1.355(5) . ?
C88 C89 1.390(5) . ?
C89 C90 1.397(4) . ?
C90 C94 1.524(5) . ?
C91 C92 1.523(5) . ?
C91 C93 1.535(5) . ?
C94 C95 1.531(5) . ?
C94 C96 1.543(5) . ?
O1S C4S 1.454(3) . ?
O1S C1S 1.453(3) . ?
O2S C5S 1.437(3) . ?
O2S C8S 1.442(4) . ?
O3S C12S 1.461(4) . ?
O3S C9S 1.468(4) . ?
O4S C16S 1.450(4) . ?
O4S C13S 1.476(3) . ?
C1S C2S 1.529(4) . ?
C2S C3S 1.537(4) . ?
C3S C4S 1.508(4) . ?
C5S C6S 1.524(4) . ?
C6S C7S 1.525(4) . ?
C7S C8S 1.455(4) . ?
C9S C10S 1.517(4) . ?
C10S C11S 1.519(5) . ?
C11S C12S 1.540(4) . ?
C13S C14S 1.502(4) . ?
C14S C15S 1.524(4) . ?
C15S C16S 1.523(4) . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.475(6) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C8Q C9Q 1.3900 . ?
C8Q C13Q 1.3900 . ?
C8Q C14Q 1.480(9) . ?
C9Q C10Q 1.3900 . ?
C10Q C11Q 1.3900 . ?
C11Q C12Q 1.3900 . ?
C12Q C13Q 1.3900 . ?
C8R C9R 1.3900 . ?
C8R C13R 1.3900 . ?
C8R C14R 1.515(12) . ?
C9R C10R 1.3900 . ?
C10R C11R 1.3900 . ?
C11R C12R 1.3900 . ?
C12R C13R 1.3900 . ?
C15Q C16Q 1.3900 . ?
C15Q C20Q 1.3900 . ?
C15Q C21Q 1.497(6) . ?
C16Q C17Q 1.3900 . ?
C17Q C18Q 1.3900 . ?
C18Q C19Q 1.3900 . ?
C19Q C20Q 1.3900 . ?
C22Q C23Q 1.3900 . ?
C22Q C27Q 1.3900 . ?
C22Q C28Q 1.528(8) . ?
C23Q C24Q 1.3900 . ?
C24Q C25Q 1.3900 . ?
C25Q C26Q 1.3900 . ?
C26Q C27Q 1.3900 . ?
C15Z C16Z 1.3900 . ?
C15Z C20Z 1.3900 . ?
C15Z C21Z 1.534(7) . ?
C16Z C17Z 1.3900 . ?
C17Z C18Z 1.3900 . ?
C18Z C19Z 1.3900 . ?
C19Z C20Z 1.3900 . ?
C22Z C23Z 1.3900 . ?
C22Z C27Z 1.3900 . ?
C22Z C28Z 1.477(8) . ?
C23Z C24Z 1.3900 . ?
C24Z C25Z 1.3900 . ?
C25Z C26Z 1.3900 . ?
C26Z C27Z 1.3900 . ?

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
O3 Mg1 O4 84.85(7) . . ?
O3 Mg1 N1 140.95(9) . . ?
O4 Mg1 N1 124.75(9) . . ?
O3 Mg1 O1S 93.14(8) . . ?
O4 Mg1 O1S 114.12(8) . . ?
N1 Mg1 O1S 95.79(9) . . ?
O3 Mg1 O1 77.90(7) . . ?
O4 Mg1 O1 81.43(7) . . ?
N1 Mg1 O1 81.95(8) . . ?
O1S Mg1 O1 161.57(8) . . ?
O3 Mg1 C2 124.42(8) . . ?
O4 Mg1 C2 112.09(8) . . ?
N1 Mg1 C2 26.99(9) . . ?
O1S Mg1 C2 121.87(8) . . ?
O1 Mg1 C2 55.05(7) . . ?
O3 Mg1 Mg2 39.10(5) . . ?
O4 Mg1 Mg2 87.69(6) . . ?
N1 Mg1 Mg2 110.38(7) . . ?
O1S Mg1 Mg2 127.26(6) . . ?
O1 Mg1 Mg2 39.71(5) . . ?
C2 Mg1 Mg2 87.24(6) . . ?
O3 Mg1 Mg3 46.50(5) . . ?
O4 Mg1 Mg3 38.87(5) . . ?
N1 Mg1 Mg3 158.54(8) . . ?
O1S Mg1 Mg3 104.25(6) . . ?
O1 Mg1 Mg3 81.37(5) . . ?
C2 Mg1 Mg3 133.88(7) . . ?
Mg2 Mg1 Mg3 62.90(3) . . ?
O3 Mg1 Mg4 81.60(6) . . ?
O4 Mg1 Mg4 44.91(5) . . ?
N1 Mg1 Mg4 101.38(7) . . ?
O1S Mg1 Mg4 158.55(6) . . ?
O1 Mg1 Mg4 36.74(4) . . ?
C2 Mg1 Mg4 77.25(6) . . ?
Mg2 Mg1 Mg4 57.69(3) . . ?
Mg3 Mg1 Mg4 57.39(3) . . ?
O1 Mg2 O3 84.64(8) . . ?
O1 Mg2 N2 146.03(9) . . ?
O3 Mg2 N2 120.41(9) . . ?
O1 Mg2 O2S 92.79(7) . . ?
O3 Mg2 O2S 117.32(8) . . ?
N2 Mg2 O2S 94.55(8) . . ?
O1 Mg2 O2 78.98(7) . . ?
O3 Mg2 O2 81.71(7) . . ?
N2 Mg2 O2 82.34(8) . . ?
O2S Mg2 O2 158.74(8) . . ?
O1 Mg2 C26 128.74(8) . . ?
O3 Mg2 C26 108.19(8) . . ?
N2 Mg2 C26 26.98(8) . . ?
O2S Mg2 C26 120.54(8) . . ?
O2 Mg2 C26 55.56(7) . . ?
O1 Mg2 Mg4 39.66(5) . . ?
O3 Mg2 Mg4 87.42(6) . . ?
N2 Mg2 Mg4 113.56(7) . . ?
O2S Mg2 Mg4 126.28(6) . . ?
O2 Mg2 Mg4 40.14(5) . . ?
C26 Mg2 Mg4 90.28(6) . . ?
O1 Mg2 Mg1 46.09(5) . . ?
O3 Mg2 Mg1 39.58(5) . . ?
N2 Mg2 Mg1 157.79(7) . . ?
O2S Mg2 Mg1 104.16(6) . . ?
O2 Mg2 Mg1 84.32(5) . . ?
C26 Mg2 Mg1 135.10(6) . . ?
Mg4 Mg2 Mg1 64.29(3) . . ?
O1 Mg2 Mg3 82.02(5) . . ?
O3 Mg2 Mg3 43.77(5) . . ?
N2 Mg2 Mg3 100.19(7) . . ?
O2S Mg2 Mg3 160.59(6) . . ?
O2 Mg2 Mg3 38.13(5) . . ?
C26 Mg2 Mg3 76.18(6) . . ?
Mg4 Mg2 Mg3 58.24(3) . . ?
Mg1 Mg2 Mg3 59.07(3) . . ?
N3 Mg3 O4 133.89(9) . . ?
N3 Mg3 O2 129.36(9) . . ?
O4 Mg3 O2 87.91(8) . . ?
N3 Mg3 O3S 94.90(8) . . ?
O4 Mg3 O3S 100.15(8) . . ?
O2 Mg3 O3S 105.37(8) . . ?
N3 Mg3 O3 81.85(7) . . ?
O4 Mg3 O3 78.38(7) . . ?
O2 Mg3 O3 81.00(7) . . ?
O3S Mg3 O3 173.47(8) . . ?
N3 Mg3 C50 26.96(8) . . ?
O4 Mg3 C50 118.14(8) . . ?
O2 Mg3 C50 117.57(8) . . ?
O3S Mg3 C50 121.60(8) . . ?
O3 Mg3 C50 54.90(7) . . ?
N3 Mg3 C25 106.77(9) . . ?
O4 Mg3 C25 114.66(8) . . ?
O2 Mg3 C25 27.06(7) . . ?
O3S Mg3 C25 95.63(8) . . ?
O3 Mg3 C25 90.74(7) . . ?
C50 Mg3 C25 104.94(8) . . ?
N3 Mg3 Mg4 162.63(7) . . ?
O4 Mg3 Mg4 49.41(5) . . ?
O2 Mg3 Mg4 39.38(5) . . ?
O3S Mg3 Mg4 101.19(6) . . ?
O3 Mg3 Mg4 82.76(5) . . ?
C50 Mg3 Mg4 137.14(6) . . ?
C25 Mg3 Mg4 65.41(6) . . ?
N3 Mg3 Mg1 107.80(7) . . ?
O4 Mg3 Mg1 38.97(5) . . ?
O2 Mg3 Mg1 87.59(5) . . ?
O3S Mg3 Mg1 137.53(7) . . ?
O3 Mg3 Mg1 39.89(5) . . ?
C50 Mg3 Mg1 83.95(6) . . ?
C25 Mg3 Mg1 110.71(6) . . ?
Mg4 Mg3 Mg1 63.88(3) . . ?
N3 Mg3 Mg2 104.43(7) . . ?
O4 Mg3 Mg2 83.59(5) . . ?
O2 Mg3 Mg2 43.93(5) . . ?
O3S Mg3 Mg2 149.21(7) . . ?
O3 Mg3 Mg2 37.26(5) . . ?
C50 Mg3 Mg2 81.28(6) . . ?
C25 Mg3 Mg2 56.13(5) . . ?
Mg4 Mg3 Mg2 58.21(3) . . ?
Mg1 Mg3 Mg2 58.03(3) . . ?
O2 Mg4 N4 131.77(9) . . ?
O2 Mg4 O1 85.67(7) . . ?
N4 Mg4 O1 132.62(9) . . ?
O2 Mg4 O4S 99.16(8) . . ?
N4 Mg4 O4S 95.34(9) . . ?
O1 Mg4 O4S 107.32(8) . . ?
O2 Mg4 O4 80.08(7) . . ?
N4 Mg4 O4 80.72(8) . . ?
O1 Mg4 O4 78.93(7) . . ?
O4S Mg4 O4 173.67(7) . . ?
O2 Mg4 C74 119.95(8) . . ?
N4 Mg4 C74 26.05(9) . . ?
O1 Mg4 C74 116.79(9) . . ?
O4S Mg4 C74 121.39(8) . . ?
O4 Mg4 C74 54.77(7) . . ?
O2 Mg4 Mg2 47.49(5) . . ?
N4 Mg4 Mg2 162.93(8) . . ?
O1 Mg4 Mg2 39.10(5) . . ?
O4S Mg4 Mg2 101.60(6) . . ?
O4 Mg4 Mg2 82.58(5) . . ?
C74 Mg4 Mg2 136.96(7) . . ?
O2 Mg4 Mg3 40.22(6) . . ?
N4 Mg4 Mg3 104.86(7) . . ?
O1 Mg4 Mg3 86.07(6) . . ?
O4S Mg4 Mg3 137.27(7) . . ?
O4 Mg4 Mg3 40.64(5) . . ?
C74 Mg4 Mg3 83.94(6) . . ?
Mg2 Mg4 Mg3 63.55(3) . . ?
O2 Mg4 Mg1 83.83(6) . . ?
N4 Mg4 Mg1 105.65(8) . . ?
O1 Mg4 Mg1 41.79(5) . . ?
O4S Mg4 Mg1 148.95(6) . . ?
O4 Mg4 Mg1 37.36(4) . . ?
C74 Mg4 Mg1 81.62(6) . . ?
Mg2 Mg4 Mg1 58.02(3) . . ?
Mg3 Mg4 Mg1 58.73(3) . . ?
C1 O1 Mg2 134.67(14) . . ?
C1 O1 Mg4 115.14(14) . . ?
Mg2 O1 Mg4 101.24(8) . . ?
C1 O1 Mg1 103.55(14) . . ?
Mg2 O1 Mg1 94.20(7) . . ?
Mg4 O1 Mg1 101.47(7) . . ?
C25 O2 Mg4 143.66(16) . . ?
C25 O2 Mg3 110.56(15) . . ?
Mg4 O2 Mg3 100.40(9) . . ?
C25 O2 Mg2 101.45(14) . . ?
Mg4 O2 Mg2 92.36(7) . . ?
Mg3 O2 Mg2 97.94(7) . . ?
C49 O3 Mg2 124.73(15) . . ?
C49 O3 Mg1 127.04(15) . . ?
Mg2 O3 Mg1 101.32(8) . . ?
C49 O3 Mg3 102.48(13) . . ?
Mg2 O3 Mg3 98.97(7) . . ?
Mg1 O3 Mg3 93.61(7) . . ?
C73 O4 Mg3 130.31(15) . . ?
C73 O4 Mg1 123.59(16) . . ?
Mg3 O4 Mg1 102.16(8) . . ?
C73 O4 Mg4 100.99(14) . . ?
Mg3 O4 Mg4 89.94(7) . . ?
Mg1 O4 Mg4 97.73(7) . . ?
C2 N1 C13 116.9(2) . . ?
C2 N1 Mg1 109.61(17) . . ?
C13 N1 Mg1 133.49(18) . . ?
C26 N2 C37 117.8(2) . . ?
C26 N2 Mg2 110.55(17) . . ?
C37 N2 Mg2 130.88(16) . . ?
C50 N3 C61 114.9(2) . . ?
C50 N3 Mg3 110.88(16) . . ?
C61 N3 Mg3 134.21(16) . . ?
C74 N4 C85 119.0(2) . . ?
C74 N4 Mg4 112.43(18) . . ?
C85 N4 Mg4 128.09(18) . . ?
C2 C1 O1 121.1(2) . . ?
C2 C1 C5 111.0(2) . . ?
O1 C1 C5 127.9(2) . . ?
N1 C2 C1 123.5(2) . . ?
N1 C2 C3 129.7(3) . . ?
C1 C2 C3 106.8(2) . . ?
N1 C2 Mg1 43.40(12) . . ?
C1 C2 Mg1 80.32(15) . . ?
C3 C2 Mg1 172.05(19) . . ?
C12 C3 C4 118.4(3) . . ?
C12 C3 C2 135.9(3) . . ?
C4 C3 C2 105.6(2) . . ?
C9 C4 C3 124.6(3) . . ?
C9 C4 C5 124.2(3) . . ?
C3 C4 C5 111.1(2) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C1 137.2(2) . . ?
C4 C5 C1 105.1(2) . . ?
C5 C6 C7 118.9(3) . . ?
C8 C7 C6 122.9(3) . . ?
C7 C8 C9 119.4(3) . . ?
C4 C9 C10 115.5(3) . . ?
C4 C9 C8 116.7(3) . . ?
C10 C9 C8 127.7(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 123.3(4) . . ?
C3 C12 C11 117.8(3) . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 N1 121.8(2) . . ?
C14 C13 N1 119.0(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 C19 120.8(3) . . ?
C13 C14 C19 119.9(3) . . ?
C14 C15 C16 121.5(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 121.1(3) . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 C22 118.0(3) . . ?
C13 C18 C22 122.6(3) . . ?
C21 C19 C14 110.2(3) . . ?
C21 C19 C20 109.6(3) . . ?
C14 C19 C20 114.1(3) . . ?
C23 C22 C18 110.4(3) . . ?
C23 C22 C24 110.0(3) . . ?
C18 C22 C24 112.8(2) . . ?
C26 C25 O2 122.2(2) . . ?
C26 C25 C29 109.8(2) . . ?
O2 C25 C29 127.9(2) . . ?
C26 C25 Mg3 122.66(17) . . ?
O2 C25 Mg3 42.39(11) . . ?
C29 C25 Mg3 111.54(17) . . ?
N2 C26 C25 123.0(2) . . ?
N2 C26 C27 129.6(2) . . ?
C25 C26 C27 107.4(2) . . ?
N2 C26 Mg2 42.48(12) . . ?
C25 C26 Mg2 80.81(16) . . ?
C27 C26 Mg2 170.64(19) . . ?
C36 C27 C28 118.3(2) . . ?
C36 C27 C26 136.0(3) . . ?
C28 C27 C26 105.7(2) . . ?
C33 C28 C27 124.3(3) . . ?
C33 C28 C29 125.0(3) . . ?
C27 C28 C29 110.7(2) . . ?
C30 C29 C28 117.5(2) . . ?
C30 C29 C25 136.7(3) . . ?
C28 C29 C25 105.9(2) . . ?
C29 C30 C31 119.3(3) . . ?
C32 C31 C30 122.5(3) . . ?
C31 C32 C33 120.0(3) . . ?
C28 C33 C34 116.2(3) . . ?
C28 C33 C32 115.7(3) . . ?
C34 C33 C32 128.0(3) . . ?
C35 C34 C33 120.7(3) . . ?
C34 C35 C36 121.7(3) . . ?
C27 C36 C35 118.7(3) . . ?
C42 C37 C38 119.2(3) . . ?
C42 C37 N2 121.9(2) . . ?
C38 C37 N2 118.7(2) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 C43 120.6(3) . . ?
C37 C38 C43 120.2(3) . . ?
C40 C39 C38 121.4(3) . . ?
C41 C40 C39 119.6(3) . . ?
C40 C41 C42 121.1(3) . . ?
C41 C42 C37 119.4(3) . . ?
C41 C42 C46 117.5(3) . . ?
C37 C42 C46 123.0(3) . . ?
C38 C43 C44 114.5(3) . . ?
C38 C43 C45 110.1(2) . . ?
C44 C43 C45 110.7(3) . . ?
C42 C46 C48 110.9(2) . . ?
C42 C46 C47 112.0(3) . . ?
C48 C46 C47 108.3(3) . . ?
C50 C49 O3 121.7(2) . . ?
C50 C49 C53 111.2(2) . . ?
O3 C49 C53 126.8(2) . . ?
C49 C50 N3 123.1(2) . . ?
C49 C50 C51 107.2(2) . . ?
N3 C50 C51 129.6(2) . . ?
C49 C50 Mg3 80.93(15) . . ?
N3 C50 Mg3 42.16(12) . . ?
C51 C50 Mg3 170.59(18) . . ?
C60 C51 C52 117.5(2) . . ?
C60 C51 C50 137.0(2) . . ?
C52 C51 C50 105.5(2) . . ?
C57 C52 C51 125.2(2) . . ?
C57 C52 C53 124.2(2) . . ?
C51 C52 C53 110.4(2) . . ?
C54 C53 C52 116.9(2) . . ?
C54 C53 C49 137.6(3) . . ?
C52 C53 C49 105.6(2) . . ?
C53 C54 C55 120.2(3) . . ?
C56 C55 C54 121.8(2) . . ?
C55 C56 C57 120.2(2) . . ?
C52 C57 C56 116.7(2) . . ?
C52 C57 C58 115.2(2) . . ?
C56 C57 C58 128.1(2) . . ?
C59 C58 C57 120.5(2) . . ?
C58 C59 C60 122.8(3) . . ?
C51 C60 C59 118.7(2) . . ?
C66 C61 C62 119.4(2) . . ?
C66 C61 N3 119.7(3) . . ?
C62 C61 N3 120.9(2) . . ?
C63 C62 C61 119.5(3) . . ?
C63 C62 C67 117.1(3) . . ?
C61 C62 C67 123.4(2) . . ?
C64 C63 C62 121.1(3) . . ?
C63 C64 C65 120.1(3) . . ?
C64 C65 C66 120.9(3) . . ?
C61 C66 C65 119.0(3) . . ?
C61 C66 C70 123.2(2) . . ?
C65 C66 C70 117.8(3) . . ?
C68 C67 C62 111.2(2) . . ?
C68 C67 C69 108.7(3) . . ?
C62 C67 C69 112.2(2) . . ?
C66 C70 C72 110.7(2) . . ?
C66 C70 C71 114.0(2) . . ?
C72 C70 C71 109.5(2) . . ?
C74 C73 O4 121.5(2) . . ?
C74 C73 C77 111.5(2) . . ?
O4 C73 C77 126.6(2) . . ?
N4 C74 C73 123.9(3) . . ?
N4 C74 C75 129.6(3) . . ?
C73 C74 C75 106.3(2) . . ?
N4 C74 Mg4 41.51(13) . . ?
C73 C74 Mg4 82.49(16) . . ?
C75 C74 Mg4 171.1(2) . . ?
C84 C75 C76 118.3(3) . . ?
C84 C75 C74 135.4(3) . . ?
C76 C75 C74 106.3(3) . . ?
C81 C76 C75 124.6(3) . . ?
C81 C76 C77 124.7(3) . . ?
C75 C76 C77 110.6(3) . . ?
C78 C77 C76 117.1(3) . . ?
C78 C77 C73 137.5(3) . . ?
C76 C77 C73 105.3(2) . . ?
C77 C78 C79 119.5(3) . . ?
C80 C79 C78 122.9(3) . . ?
C79 C80 C81 119.4(3) . . ?
C76 C81 C82 116.3(3) . . ?
C76 C81 C80 116.4(3) . . ?
C82 C81 C80 127.2(3) . . ?
C83 C82 C81 119.9(3) . . ?
C82 C83 C84 123.3(3) . . ?
C75 C84 C83 117.5(3) . . ?
C90 C85 C86 118.9(3) . . ?
C90 C85 N4 120.9(3) . . ?
C86 C85 N4 120.1(3) . . ?
C87 C86 C85 118.7(3) . . ?
C87 C86 C91 118.2(3) . . ?
C85 C86 C91 123.1(3) . . ?
C88 C87 C86 122.5(3) . . ?
C87 C88 C89 118.8(3) . . ?
C88 C89 C90 121.3(3) . . ?
C89 C90 C85 119.6(3) . . ?
C89 C90 C94 117.9(3) . . ?
C85 C90 C94 122.5(3) . . ?
C86 C91 C92 112.4(3) . . ?
C86 C91 C93 111.7(3) . . ?
C92 C91 C93 109.4(3) . . ?
C90 C94 C95 115.1(3) . . ?
C90 C94 C96 110.5(3) . . ?
C95 C94 C96 108.9(3) . . ?
C4S O1S C1S 101.96(19) . . ?
C4S O1S Mg1 127.17(15) . . ?
C1S O1S Mg1 130.36(15) . . ?
C5S O2S C8S 105.6(2) . . ?
C5S O2S Mg2 122.98(16) . . ?
C8S O2S Mg2 130.91(17) . . ?
C12S O3S C9S 108.9(2) . . ?
C12S O3S Mg3 127.80(17) . . ?
C9S O3S Mg3 123.03(17) . . ?
C16S O4S C13S 108.0(2) . . ?
C16S O4S Mg4 119.19(16) . . ?
C13S O4S Mg4 131.69(16) . . ?
O1S C1S C2S 104.1(2) . . ?
C1S C2S C3S 104.0(2) . . ?
C4S C3S C2S 103.4(2) . . ?
O1S C4S C3S 104.7(2) . . ?
O2S C5S C6S 105.2(2) . . ?
C5S C6S C7S 103.2(2) . . ?
C8S C7S C6S 105.6(3) . . ?
O2S C8S C7S 109.5(3) . . ?
O3S C9S C10S 104.9(2) . . ?
C9S C10S C11S 101.7(3) . . ?
C10S C11S C12S 103.9(3) . . ?
O3S C12S C11S 105.6(3) . . ?
O4S C13S C14S 104.3(2) . . ?
C13S C14S C15S 102.1(2) . . ?
C16S C15S C14S 103.1(2) . . ?
O4S C16S C15S 107.0(2) . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 121.2(3) . . ?
C6Q C1Q C7Q 118.8(3) . . ?
C3Q C2Q C1Q 120.0 . . ?
C2Q C3Q C4Q 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C9Q C8Q C13Q 120.0 . . ?
C9Q C8Q C14Q 120.3(4) . . ?
C13Q C8Q C14Q 119.7(4) . . ?
C10Q C9Q C8Q 120.0 . . ?
C9Q C10Q C11Q 120.0 . . ?
C12Q C11Q C10Q 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C12Q C13Q C8Q 120.0 . . ?
C9R C8R C13R 120.0 . . ?
C9R C8R C14R 118.3(6) . . ?
C13R C8R C14R 121.5(6) . . ?
C8R C9R C10R 120.0 . . ?
C11R C10R C9R 120.0 . . ?
C12R C11R C10R 120.0 . . ?
C13R C12R C11R 120.0 . . ?
C12R C13R C8R 120.0 . . ?
C16Q C15Q C20Q 120.0 . . ?
C16Q C15Q C21Q 120.5(4) . . ?
C20Q C15Q C21Q 119.5(4) . . ?
C15Q C16Q C17Q 120.0 . . ?
C18Q C17Q C16Q 120.0 . . ?
C17Q C18Q C19Q 120.0 . . ?
C18Q C19Q C20Q 120.0 . . ?
C19Q C20Q C15Q 120.0 . . ?
C23Q C22Q C27Q 120.0 . . ?
C23Q C22Q C28Q 104.0(5) . . ?
C27Q C22Q C28Q 134.3(5) . . ?
C22Q C23Q C24Q 120.0 . . ?
C25Q C24Q C23Q 120.0 . . ?
C24Q C25Q C26Q 120.0 . . ?
C27Q C26Q C25Q 120.0 . . ?
C26Q C27Q C22Q 120.0 . . ?
C16Z C15Z C20Z 120.0 . . ?
C16Z C15Z C21Z 118.6(4) . . ?
C20Z C15Z C21Z 121.4(4) . . ?
C17Z C16Z C15Z 120.0 . . ?
C16Z C17Z C18Z 120.0 . . ?
C17Z C18Z C19Z 120.0 . . ?
C18Z C19Z C20Z 120.0 . . ?
C19Z C20Z C15Z 120.0 . . ?
C23Z C22Z C27Z 120.0 . . ?
C23Z C22Z C28Z 122.3(7) . . ?
C27Z C22Z C28Z 117.7(7) . . ?
C24Z C23Z C22Z 120.0 . . ?
C23Z C24Z C25Z 120.0 . . ?
C24Z C25Z C26Z 120.0 . . ?
C27Z C26Z C25Z 120.0 . . ?
C26Z C27Z C22Z 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_mgqian1
_database_code_depnum_ccdc_archive 'CCDC 1419027'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H102 Mg2 N2 O4'
_chemical_formula_weight         1468.48

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.83521(13)
_cell_length_b                   13.2253(2)
_cell_length_c                   15.70481(19)
_cell_angle_alpha                97.5746(12)
_cell_angle_beta                 99.7585(10)
_cell_angle_gamma                110.4065(14)
_cell_volume                     2033.83(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19696
_cell_measurement_theta_min      3.0424
_cell_measurement_theta_max      32.6755

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9506
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_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  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41431
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         30.00
_reflns_number_total             11810
_reflns_number_gt                10364
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'

_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)+(0.0604P)²+0.3790P] 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         11810
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.52721(2) 0.418743(17) 0.429783(14) 0.01217(5) Uani 1 1 d . . .
O1 O 0.46778(5) 0.55005(4) 0.44106(3) 0.01232(9) Uani 1 1 d . . .
O2 O 0.34655(5) 0.28337(4) 0.38250(4) 0.02038(11) Uani 1 1 d . . .
N1 N 0.56529(5) 0.48776(4) 0.30498(4) 0.01270(10) Uani 1 1 d . . .
C1 C 0.42426(6) 0.57673(5) 0.36155(4) 0.01125(11) Uani 1 1 d . . .
C2 C 0.51855(6) 0.56370(5) 0.29943(4) 0.01180(12) Uani 1 1 d . . .
C3 C 0.55553(6) 0.65869(5) 0.25561(4) 0.01364(12) Uani 1 1 d . . .
C4 C 0.51408(6) 0.73689(5) 0.30048(4) 0.01387(12) Uani 1 1 d . . .
C5 C 0.44268(6) 0.69768(5) 0.36434(4) 0.01299(12) Uani 1 1 d . . .
C6 C 0.39481(7) 0.76491(5) 0.41142(5) 0.01740(13) Uani 1 1 d . . .
H6A H 0.3446 0.7399 0.4538 0.021 Uiso 1 1 calc R . .
C7 C 0.42237(8) 0.87328(6) 0.39506(5) 0.02148(15) Uani 1 1 d . . .
H7A H 0.3925 0.9211 0.4290 0.026 Uiso 1 1 calc R . .
C8 C 0.49061(8) 0.91149(6) 0.33202(5) 0.02145(15) Uani 1 1 d . . .
H8A H 0.5060 0.9840 0.3227 0.026 Uiso 1 1 calc R . .
C9 C 0.53772(7) 0.84205(5) 0.28110(5) 0.01749(14) Uani 1 1 d . . .
C10 C 0.60487(7) 0.86657(6) 0.21166(5) 0.02115(15) Uani 1 1 d . . .
H10A H 0.6234 0.9364 0.1959 0.025 Uiso 1 1 calc R . .
C11 C 0.64329(7) 0.78954(6) 0.16696(5) 0.02101(15) Uani 1 1 d . . .
H11A H 0.6865 0.8076 0.1201 0.025 Uiso 1 1 calc R . .
C12 C 0.62077(7) 0.68450(6) 0.18832(5) 0.01739(13) Uani 1 1 d . . .
H12A H 0.6496 0.6335 0.1573 0.021 Uiso 1 1 calc R . .
C13 C 0.27365(6) 0.50332(5) 0.31863(4) 0.01335(12) Uani 1 1 d . . .
C14 C 0.22126(6) 0.47499(5) 0.22077(4) 0.01480(13) Uani 1 1 d . . .
C15 C 0.15431(7) 0.36378(6) 0.17884(5) 0.02192(15) Uani 1 1 d . . .
H15A H 0.1475 0.3084 0.2126 0.026 Uiso 1 1 calc R . .
C16 C 0.09742(8) 0.33313(7) 0.08814(6) 0.02817(18) Uani 1 1 d . . .
H16A H 0.0516 0.2573 0.0609 0.034 Uiso 1 1 calc R . .
C17 C 0.10750(8) 0.41261(8) 0.03773(5) 0.02793(18) Uani 1 1 d . . .
H17A H 0.0699 0.3916 -0.0241 0.034 Uiso 1 1 calc R . .
C18 C 0.17295(7) 0.52319(7) 0.07813(5) 0.02422(16) Uani 1 1 d . . .
H18A H 0.1795 0.5781 0.0438 0.029 Uiso 1 1 calc R . .
C19 C 0.22933(7) 0.55444(6) 0.16890(5) 0.01833(14) Uani 1 1 d . . .
H19A H 0.2737 0.6305 0.1958 0.022 Uiso 1 1 calc R . .
C20 C 0.18927(7) 0.46478(6) 0.36988(5) 0.02124(15) Uani 1 1 d . . .
H20A H 0.0949(11) 0.4204(8) 0.3447(7) 0.027(3) Uiso 1 1 d . . .
H20B H 0.2186(10) 0.4798(8) 0.4348(7) 0.027(3) Uiso 1 1 d . . .
C21 C 0.66540(6) 0.48200(5) 0.25666(4) 0.01332(12) Uani 1 1 d . . .
C22 C 0.80321(6) 0.54707(5) 0.29387(4) 0.01548(13) Uani 1 1 d . . .
C23 C 0.89771(7) 0.53741(6) 0.24607(5) 0.01938(14) Uani 1 1 d . . .
H23A H 0.9910 0.5808 0.2699 0.023 Uiso 1 1 calc R . .
C24 C 0.85835(7) 0.46588(6) 0.16469(5) 0.02123(14) Uani 1 1 d . . .
H24A H 0.9240 0.4611 0.1330 0.025 Uiso 1 1 calc R . .
C25 C 0.72212(7) 0.40139(6) 0.13000(5) 0.02020(14) Uani 1 1 d . . .
H25A H 0.6953 0.3523 0.0744 0.024 Uiso 1 1 calc R . .
C26 C 0.62360(7) 0.40744(6) 0.17543(4) 0.01650(13) Uani 1 1 d . . .
C27 C 0.85226(7) 0.62436(6) 0.38394(5) 0.01794(14) Uani 1 1 d . . .
H27A H 0.7729 0.6117 0.4115 0.022 Uiso 1 1 calc R . .
C28 C 0.95878(8) 0.59843(7) 0.44452(5) 0.02365(16) Uani 1 1 d . . .
H28A H 0.9223 0.5204 0.4477 0.035 Uiso 1 1 calc R . .
H28B H 0.9821 0.6441 0.5038 0.035 Uiso 1 1 calc R . .
H28C H 1.0400 0.6142 0.4208 0.035 Uiso 1 1 calc R . .
C29 C 0.90803(9) 0.74614(7) 0.37768(6) 0.02625(17) Uani 1 1 d . . .
H29A H 0.8378 0.7626 0.3408 0.039 Uiso 1 1 calc R . .
H29B H 0.9866 0.7611 0.3513 0.039 Uiso 1 1 calc R . .
H29C H 0.9353 0.7926 0.4369 0.039 Uiso 1 1 calc R . .
C30 C 0.47572(7) 0.33629(6) 0.13502(5) 0.02310(16) Uani 1 1 d . . .
H30A H 0.4232 0.3425 0.1807 0.028 Uiso 1 1 calc R . .
C31 C 0.42243(9) 0.37924(9) 0.05630(6) 0.0351(2) Uani 1 1 d . . .
H31A H 0.4258 0.4536 0.0770 0.053 Uiso 1 1 calc R . .
H31B H 0.3287 0.3300 0.0283 0.053 Uiso 1 1 calc R . .
H31C H 0.4787 0.3815 0.0133 0.053 Uiso 1 1 calc R . .
C32 C 0.45308(10) 0.21490(8) 0.10732(7) 0.0402(2) Uani 1 1 d . . .
H32A H 0.4943 0.1907 0.1571 0.060 Uiso 1 1 calc R . .
H32B H 0.4947 0.2055 0.0576 0.060 Uiso 1 1 calc R . .
H32C H 0.3557 0.1706 0.0894 0.060 Uiso 1 1 calc R . .
C33 C 0.66009(7) 0.33470(6) 0.40662(5) 0.01861(13) Uani 1 1 d . . .
C34 C 0.71745(7) 0.27559(6) 0.38128(5) 0.01818(14) Uani 1 1 d . . .
C35 C 0.78438(7) 0.20521(6) 0.35239(5) 0.01723(13) Uani 1 1 d . . .
C36 C 0.82904(7) 0.20930(6) 0.27350(5) 0.02173(15) Uani 1 1 d . . .
H36A H 0.8151 0.2593 0.2384 0.026 Uiso 1 1 calc R . .
C37 C 0.89366(8) 0.14035(7) 0.24643(6) 0.02559(17) Uani 1 1 d . . .
H37A H 0.9232 0.1436 0.1929 0.031 Uiso 1 1 calc R . .
C38 C 0.91512(8) 0.06699(6) 0.29705(6) 0.02618(17) Uani 1 1 d . . .
H38A H 0.9596 0.0205 0.2785 0.031 Uiso 1 1 calc R . .
C39 C 0.87102(8) 0.06189(6) 0.37514(6) 0.02461(16) Uani 1 1 d . . .
H39A H 0.8850 0.0115 0.4098 0.030 Uiso 1 1 calc R . .
C40 C 0.80666(7) 0.13023(6) 0.40262(5) 0.02053(14) Uani 1 1 d . . .
H40A H 0.7773 0.1262 0.4562 0.025 Uiso 1 1 calc R . .
C41 C 0.25630(8) 0.23904(7) 0.43828(6) 0.03106(19) Uani 1 1 d . . .
H41A H 0.1649 0.2374 0.4144 0.037 Uiso 1 1 calc R . .
H41B H 0.2909 0.2848 0.4988 0.037 Uiso 1 1 calc R . .
C42 C 0.25128(9) 0.12256(8) 0.43908(6) 0.0333(2) Uani 1 1 d . . .
H42A H 0.1565 0.0690 0.4253 0.040 Uiso 1 1 calc R . .
H42B H 0.2989 0.1184 0.4974 0.040 Uiso 1 1 calc R . .
C43 C 0.32328(9) 0.09986(7) 0.36706(6) 0.0316(2) Uani 1 1 d . . .
H43A H 0.4148 0.1033 0.3934 0.038 Uiso 1 1 calc R . .
H43B H 0.2706 0.0265 0.3282 0.038 Uiso 1 1 calc R . .
C44 C 0.33162(8) 0.19054(6) 0.31644(5) 0.02451(16) Uani 1 1 d . . .
H44A H 0.4105 0.2074 0.2891 0.029 Uiso 1 1 calc R . .
H44B H 0.2483 0.1696 0.2696 0.029 Uiso 1 1 calc R . .
C1S C 0.78285(8) 0.10010(7) 0.93348(6) 0.02744(18) Uani 1 1 d . . .
C2S C 0.87833(9) 0.05170(7) 0.93472(6) 0.02877(18) Uani 1 1 d . . .
H2SA H 0.8790 0.0001 0.9714 0.035 Uiso 1 1 calc R . .
C3S C 0.97283(9) 0.07779(8) 0.88298(6) 0.03188(19) Uani 1 1 d . . .
H3SA H 1.0376 0.0444 0.8849 0.038 Uiso 1 1 calc R . .
C4S C 0.97276(10) 0.15216(8) 0.82884(6) 0.0350(2) Uani 1 1 d . . .
H4SA H 1.0381 0.1710 0.7942 0.042 Uiso 1 1 calc R . .
C5S C 0.87637(10) 0.19887(8) 0.82566(7) 0.0387(2) Uani 1 1 d . . .
H5SA H 0.8745 0.2490 0.7878 0.046 Uiso 1 1 calc R . .
C6S C 0.78232(9) 0.17284(7) 0.87748(7) 0.0347(2) Uani 1 1 d . . .
H6SA H 0.7166 0.2054 0.8745 0.042 Uiso 1 1 calc R . .
C7S C 0.68422(10) 0.07607(9) 0.99226(8) 0.0425(2) Uani 1 1 d . . .
H7SA H 0.5923 0.0564 0.9570 0.064 Uiso 1 1 calc R . .
H7SB H 0.7075 0.1416 1.0385 0.064 Uiso 1 1 calc R . .
H7SC H 0.6887 0.0146 1.0196 0.064 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 2.0035(5) 2_666 ?
Mg1 O1 2.0492(5) . ?
Mg1 O2 2.0740(5) . ?
Mg1 C33 2.1511(8) . ?
Mg1 N1 2.3083(6) . ?
Mg1 Mg1 3.1475(4) 2_666 ?
O1 C1 1.3924(8) . ?
O1 Mg1 2.0035(5) 2_666 ?
O2 C44 1.4418(9) . ?
O2 C41 1.4468(10) . ?
N1 C2 1.2788(9) . ?
N1 C21 1.4421(8) . ?
C1 C5 1.5350(9) . ?
C1 C13 1.5523(8) . ?
C1 C2 1.5626(9) . ?
C2 C3 1.4775(9) . ?
C3 C12 1.3831(9) . ?
C3 C4 1.4168(9) . ?
C4 C9 1.4078(9) . ?
C4 C5 1.4119(9) . ?
C5 C6 1.3729(9) . ?
C6 C7 1.4261(10) . ?
C7 C8 1.3790(11) . ?
C8 C9 1.4196(11) . ?
C9 C10 1.4218(10) . ?
C10 C11 1.3821(11) . ?
C11 C12 1.4198(10) . ?
C13 C20 1.3327(10) . ?
C13 C14 1.4928(9) . ?
C14 C19 1.4004(10) . ?
C14 C15 1.4006(9) . ?
C15 C16 1.3961(11) . ?
C16 C17 1.3828(14) . ?
C17 C18 1.3870(12) . ?
C18 C19 1.3963(10) . ?
C21 C26 1.4022(9) . ?
C21 C22 1.4097(9) . ?
C22 C23 1.3981(10) . ?
C22 C27 1.5210(9) . ?
C23 C24 1.3876(10) . ?
C24 C25 1.3893(10) . ?
C25 C26 1.3992(10) . ?
C26 C30 1.5172(9) . ?
C27 C28 1.5312(11) . ?
C27 C29 1.5337(11) . ?
C30 C32 1.5271(12) . ?
C30 C31 1.5349(13) . ?
C33 C34 1.2234(10) . ?
C34 C35 1.4385(10) . ?
C35 C40 1.4044(11) . ?
C35 C36 1.4052(11) . ?
C36 C37 1.3952(11) . ?
C37 C38 1.3876(13) . ?
C38 C39 1.3908(12) . ?
C39 C40 1.3885(11) . ?
C41 C42 1.5242(14) . ?
C42 C43 1.5333(14) . ?
C43 C44 1.5095(12) . ?
C1S C6S 1.3872(14) . ?
C1S C2S 1.3924(13) . ?
C1S C7S 1.5067(13) . ?
C2S C3S 1.3919(13) . ?
C3S C4S 1.3825(14) . ?
C4S C5S 1.3839(15) . ?
C5S C6S 1.3892(15) . ?

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 78.10(2) 2_666 . ?
O1 Mg1 O2 101.62(2) 2_666 . ?
O1 Mg1 O2 103.71(2) . . ?
O1 Mg1 C33 110.08(3) 2_666 . ?
O1 Mg1 C33 155.68(3) . . ?
O2 Mg1 C33 97.11(3) . . ?
O1 Mg1 N1 147.82(2) 2_666 . ?
O1 Mg1 N1 76.20(2) . . ?
O2 Mg1 N1 103.01(2) . . ?
C33 Mg1 N1 87.06(3) . . ?
O1 Mg1 Mg1 39.571(15) 2_666 2_666 ?
O1 Mg1 Mg1 38.527(14) . 2_666 ?
O2 Mg1 Mg1 106.407(19) . 2_666 ?
C33 Mg1 Mg1 144.27(2) . 2_666 ?
N1 Mg1 Mg1 112.550(18) . 2_666 ?
C1 O1 Mg1 142.21(4) . 2_666 ?
C1 O1 Mg1 115.21(4) . . ?
Mg1 O1 Mg1 101.90(2) 2_666 . ?
C44 O2 C41 105.83(6) . . ?
C44 O2 Mg1 122.73(5) . . ?
C41 O2 Mg1 122.67(4) . . ?
C2 N1 C21 119.30(6) . . ?
C2 N1 Mg1 109.87(4) . . ?
C21 N1 Mg1 127.27(4) . . ?
O1 C1 C5 116.72(5) . . ?
O1 C1 C13 111.22(5) . . ?
C5 C1 C13 108.29(5) . . ?
O1 C1 C2 108.13(5) . . ?
C5 C1 C2 100.58(5) . . ?
C13 C1 C2 111.47(5) . . ?
N1 C2 C3 131.53(6) . . ?
N1 C2 C1 117.90(6) . . ?
C3 C2 C1 109.54(5) . . ?
C12 C3 C4 119.44(6) . . ?
C12 C3 C2 134.89(6) . . ?
C4 C3 C2 105.62(6) . . ?
C9 C4 C5 123.30(6) . . ?
C9 C4 C3 123.22(6) . . ?
C5 C4 C3 113.44(6) . . ?
C6 C5 C4 119.20(6) . . ?
C6 C5 C1 131.50(6) . . ?
C4 C5 C1 109.10(6) . . ?
C5 C6 C7 118.24(7) . . ?
C8 C7 C6 122.75(7) . . ?
C7 C8 C9 119.74(7) . . ?
C4 C9 C8 116.69(7) . . ?
C4 C9 C10 116.25(7) . . ?
C8 C9 C10 127.05(7) . . ?
C11 C10 C9 120.47(7) . . ?
C10 C11 C12 122.60(7) . . ?
C3 C12 C11 118.00(7) . . ?
C20 C13 C14 119.23(6) . . ?
C20 C13 C1 119.56(6) . . ?
C14 C13 C1 121.21(5) . . ?
C19 C14 C15 117.94(6) . . ?
C19 C14 C13 123.21(6) . . ?
C15 C14 C13 118.77(6) . . ?
C16 C15 C14 121.01(8) . . ?
C17 C16 C15 120.31(7) . . ?
C16 C17 C18 119.52(7) . . ?
C17 C18 C19 120.46(8) . . ?
C18 C19 C14 120.76(7) . . ?
C26 C21 C22 121.50(6) . . ?
C26 C21 N1 118.91(5) . . ?
C22 C21 N1 119.52(5) . . ?
C23 C22 C21 117.93(6) . . ?
C23 C22 C27 119.36(6) . . ?
C21 C22 C27 122.70(6) . . ?
C24 C23 C22 121.54(6) . . ?
C23 C24 C25 119.46(7) . . ?
C24 C25 C26 121.25(6) . . ?
C25 C26 C21 118.29(6) . . ?
C25 C26 C30 119.67(6) . . ?
C21 C26 C30 122.02(6) . . ?
C22 C27 C28 110.99(6) . . ?
C22 C27 C29 112.47(6) . . ?
C28 C27 C29 110.15(6) . . ?
C26 C30 C32 112.04(7) . . ?
C26 C30 C31 110.08(7) . . ?
C32 C30 C31 110.74(7) . . ?
C34 C33 Mg1 168.81(6) . . ?
C33 C34 C35 179.22(8) . . ?
C40 C35 C36 118.22(7) . . ?
C40 C35 C34 120.60(7) . . ?
C36 C35 C34 121.19(7) . . ?
C37 C36 C35 120.42(8) . . ?
C38 C37 C36 120.55(8) . . ?
C37 C38 C39 119.59(7) . . ?
C40 C39 C38 120.26(8) . . ?
C39 C40 C35 120.96(7) . . ?
O2 C41 C42 106.33(7) . . ?
C41 C42 C43 104.32(7) . . ?
C44 C43 C42 104.07(7) . . ?
O2 C44 C43 104.00(6) . . ?
C6S C1S C2S 118.09(8) . . ?
C6S C1S C7S 120.67(9) . . ?
C2S C1S C7S 121.23(9) . . ?
C3S C2S C1S 120.94(9) . . ?
C4S C3S C2S 120.27(9) . . ?
C3S C4S C5S 119.24(9) . . ?
C4S C5S C6S 120.37(10) . . ?
C1S C6S C5S 121.06(9) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_mgqian2m
_database_code_depnum_ccdc_archive 'CCDC 1419028'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H102 Mg2 N2 O6'
_chemical_formula_weight         1428.41

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5447(12)
_cell_length_b                   12.8512(15)
_cell_length_c                   15.2786(17)
_cell_angle_alpha                98.9945(19)
_cell_angle_beta                 94.5901(18)
_cell_angle_gamma                109.5268(17)
_cell_volume                     1907.8(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9511
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17520
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.587
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7424
_reflns_number_gt                6179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+1.1372P] 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         7424
_refine_ls_number_parameters     498
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.063
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.45886(6) 0.08347(5) 0.06774(4) 0.01817(16) Uani 1 1 d . . . . .
O1 O 0.52657(12) -0.04794(10) 0.06240(8) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.63791(13) 0.21600(11) 0.11499(9) 0.0266(3) Uani 1 1 d . . . . .
N1 N 0.40059(15) 0.01673(13) 0.19438(10) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.55633(17) -0.07434(15) 0.14418(11) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.45106(17) -0.05799(15) 0.20488(11) 0.0191(4) Uani 1 1 d . . . . .
C3 C 0.41133(18) -0.15050(16) 0.25423(12) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.46035(18) -0.23169(16) 0.21231(12) 0.0235(4) Uani 1 1 d . . . . .
C5 C 0.53833(18) -0.19685(16) 0.14517(12) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.5922(2) -0.26761(18) 0.09955(14) 0.0303(4) Uani 1 1 d . . . . .
H6A H 0.6476 -0.2451 0.0549 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5632(3) -0.37572(19) 0.12043(16) 0.0388(5) Uani 1 1 d . . . . .
H7A H 0.5967 -0.4271 0.0869 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4895(2) -0.40941(18) 0.18646(16) 0.0380(5) Uani 1 1 d . . . . .
H8A H 0.4744 -0.4824 0.1990 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4354(2) -0.33654(17) 0.23640(14) 0.0296(4) Uani 1 1 d . . . . .
C10 C 0.3590(2) -0.35637(19) 0.30754(15) 0.0355(5) Uani 1 1 d . . . . .
H10A H 0.3389 -0.4263 0.3267 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3135(2) -0.2765(2) 0.34936(15) 0.0350(5) Uani 1 1 d . . . . .
H11A H 0.2629 -0.2925 0.3974 0.042 Uiso 1 1 calc R U . . .
C12 C 0.33860(19) -0.17185(19) 0.32411(13) 0.0288(4) Uani 1 1 d . . . . .
H12A H 0.3063 -0.1175 0.3544 0.035 Uiso 1 1 calc R U . . .
C13 C 0.70328(18) -0.00253(15) 0.18823(12) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.73984(17) 0.03531(16) 0.28674(12) 0.0221(4) Uani 1 1 d . . . . .
C15 C 0.72330(19) -0.03808(19) 0.34576(14) 0.0303(5) Uani 1 1 d . . . . .
H15A H 0.6800 -0.1167 0.3241 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7696(2) 0.0024(2) 0.43635(14) 0.0379(5) Uani 1 1 d . . . . .
H16A H 0.7568 -0.0488 0.4762 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8331(2) 0.1149(2) 0.46896(14) 0.0385(6) Uani 1 1 d . . . . .
H17A H 0.8655 0.1417 0.5311 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8501(2) 0.1893(2) 0.41161(15) 0.0369(5) Uani 1 1 d . . . . .
H18A H 0.8943 0.2677 0.4339 0.044 Uiso 1 1 calc R U . . .
C19 C 0.80283(19) 0.14978(18) 0.32146(13) 0.0283(4) Uani 1 1 d . . . . .
H19A H 0.8135 0.2018 0.2824 0.034 Uiso 1 1 calc R U . . .
C20 C 0.79986(19) 0.02241(17) 0.13704(13) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.8913 0.0640 0.1633 0.031 Uiso 1 1 calc R U . . .
H20B H 0.7780 -0.0012 0.0739 0.031 Uiso 1 1 calc R U . . .
C21 C 0.29364(18) 0.02580(16) 0.24414(12) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.32449(19) 0.11490(17) 0.31643(12) 0.0251(4) Uani 1 1 d . . . . .
C23 C 0.2207(2) 0.12206(18) 0.36505(12) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.2402 0.1814 0.4155 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0910(2) 0.04552(18) 0.34191(13) 0.0282(4) Uani 1 1 d . . . . .
H24A H 0.0219 0.0510 0.3767 0.034 Uiso 1 1 calc R U . . .
C25 C 0.06169(19) -0.03881(17) 0.26833(13) 0.0254(4) Uani 1 1 d . . . . .
H25A H -0.0290 -0.0904 0.2516 0.031 Uiso 1 1 calc R U . . .
C26 C 0.16086(18) -0.05098(16) 0.21751(12) 0.0221(4) Uani 1 1 d . . . . .
C27 C 0.4654(2) 0.2019(2) 0.34323(14) 0.0367(5) Uani 1 1 d . . . . .
H27A H 0.5224 0.1870 0.2970 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4635(3) 0.3208(2) 0.3454(2) 0.0514(7) Uani 1 1 d . . . . .
H28A H 0.4162 0.3237 0.2884 0.077 Uiso 1 1 calc R U . . .
H28B H 0.5570 0.3745 0.3548 0.077 Uiso 1 1 calc R U . . .
H28C H 0.4160 0.3405 0.3944 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5287(3) 0.1911(3) 0.43197(17) 0.0617(9) Uani 1 1 d . . . . .
H29A H 0.5296 0.1145 0.4282 0.092 Uiso 1 1 calc R U . . .
H29B H 0.4756 0.2067 0.4788 0.092 Uiso 1 1 calc R U . . .
H29C H 0.6221 0.2451 0.4466 0.092 Uiso 1 1 calc R U . . .
C30 C 0.12102(19) -0.14165(17) 0.13416(13) 0.0263(4) Uani 1 1 d . . . . .
H30A H 0.2061 -0.1454 0.1115 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0394(2) -0.11077(18) 0.06217(13) 0.0288(4) Uani 1 1 d . . . . .
H31A H 0.0902 -0.0348 0.0534 0.043 Uiso 1 1 calc R U . . .
H31B H -0.0480 -0.1129 0.0809 0.043 Uiso 1 1 calc R U . . .
H31C H 0.0235 -0.1647 0.0059 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0400(2) -0.25773(19) 0.15174(17) 0.0401(5) Uani 1 1 d . . . . .
H32A H 0.0933 -0.2769 0.1980 0.060 Uiso 1 1 calc R U . . .
H32B H 0.0203 -0.3140 0.0964 0.060 Uiso 1 1 calc R U . . .
H32C H -0.0455 -0.2567 0.1720 0.060 Uiso 1 1 calc R U . . .
C33 C 0.32056(19) 0.17188(16) 0.08652(12) 0.0245(4) Uani 1 1 d . . . . .
C34 C 0.25725(19) 0.23132(16) 0.11133(12) 0.0238(4) Uani 1 1 d . . . . .
C35 C 0.18788(18) 0.30570(15) 0.14219(12) 0.0218(4) Uani 1 1 d . . . . .
C36 C 0.13041(19) 0.29938(16) 0.22119(13) 0.0249(4) Uani 1 1 d . . . . .
H36A H 0.1339 0.2430 0.2538 0.030 Uiso 1 1 calc R U . . .
C37 C 0.0686(2) 0.37434(17) 0.25236(14) 0.0285(4) Uani 1 1 d . . . . .
H37A H 0.0306 0.3695 0.3066 0.034 Uiso 1 1 calc R U . . .
C38 C 0.0614(2) 0.45595(17) 0.20582(15) 0.0303(5) Uani 1 1 d . . . . .
H38A H 0.0187 0.5073 0.2275 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1169(2) 0.46240(17) 0.12708(15) 0.0300(4) Uani 1 1 d . . . . .
H39A H 0.1123 0.5186 0.0945 0.036 Uiso 1 1 calc R U . . .
C40 C 0.17883(19) 0.38815(17) 0.09544(13) 0.0263(4) Uani 1 1 d . . . . .
H40A H 0.2159 0.3933 0.0409 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6498(2) 0.3270(2) 0.15724(18) 0.0457(6) Uani 1 1 d . . . . .
H41A H 0.7146 0.3533 0.2135 0.055 Uiso 1 1 calc R U . . .
H41B H 0.5606 0.3300 0.1705 0.055 Uiso 1 1 calc R U . . .
C42 C 0.7035(3) 0.3977(2) 0.0866(2) 0.0575(8) Uani 1 1 d . U . . .
H42A H 0.6281 0.4096 0.0515 0.069 Uiso 1 1 calc R U . . .
H42B H 0.7714 0.4720 0.1156 0.069 Uiso 1 1 calc R U . . .
C43 C 0.7673(3) 0.3313(2) 0.02751(17) 0.0460(6) Uani 1 1 d . U . . .
H43A H 0.7187 0.3082 -0.0345 0.055 Uiso 1 1 calc R U . . .
H43B H 0.8640 0.3756 0.0265 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7546(2) 0.23207(18) 0.06856(14) 0.0313(5) Uani 1 1 d . . . . .
H44A H 0.7409 0.1649 0.0220 0.038 Uiso 1 1 calc R U . . .
H44B H 0.8373 0.2459 0.1109 0.038 Uiso 1 1 calc R U . . .
O1S O 0.7801(11) 0.5926(9) 0.4777(5) 0.0865(14) Uani 0.476(4) 1 d D U P A 1
C1S C 0.7860(10) 0.6659(8) 0.4165(5) 0.0741(17) Uani 0.476(4) 1 d D . P A 1
H1SA H 0.8555 0.7417 0.4387 0.089 Uiso 0.476(4) 1 calc R U P A 1
H1SB H 0.6967 0.6722 0.3993 0.089 Uiso 0.476(4) 1 calc R U P A 1
C2S C 0.8301(12) 0.5930(11) 0.3380(6) 0.127(4) Uani 0.476(4) 1 d D U P A 1
H2SA H 0.7603 0.5177 0.3147 0.153 Uiso 0.476(4) 1 calc R U P A 1
H2SB H 0.8577 0.6328 0.2883 0.153 Uiso 0.476(4) 1 calc R U P A 1
C3S C 0.9525(7) 0.5895(7) 0.3996(5) 0.0652(14) Uani 0.476(4) 1 d D . P A 1
H3SA H 1.0023 0.5451 0.3686 0.078 Uiso 0.476(4) 1 calc R U P A 1
H3SB H 1.0161 0.6652 0.4294 0.078 Uiso 0.476(4) 1 calc R U P A 1
C4S C 0.8656(9) 0.5302(8) 0.4597(8) 0.093(2) Uani 0.476(4) 1 d D U P A 1
H4SA H 0.8120 0.4515 0.4302 0.112 Uiso 0.476(4) 1 calc R U P A 1
H4SB H 0.9204 0.5301 0.5154 0.112 Uiso 0.476(4) 1 calc R U P A 1
O1S' O 0.9048(6) 0.6340(5) 0.3582(4) 0.0865(14) Uani 0.524(4) 1 d D U P A 2
C1S' C 0.8822(9) 0.5583(8) 0.4212(5) 0.0741(17) Uani 0.524(4) 1 d D . P A 2
H1SC H 0.9691 0.5672 0.4569 0.089 Uiso 0.524(4) 1 calc R U P A 2
H1SD H 0.8393 0.4790 0.3894 0.089 Uiso 0.524(4) 1 calc R U P A 2
C2S' C 0.787(2) 0.592(2) 0.4818(9) 0.127(4) Uani 0.524(4) 1 d D U P A 2
H2SC H 0.8371 0.6522 0.5340 0.153 Uiso 0.524(4) 1 calc R U P A 2
H2SD H 0.7239 0.5271 0.5022 0.153 Uiso 0.524(4) 1 calc R U P A 2
C3S' C 0.7128(7) 0.6354(6) 0.4119(4) 0.0652(14) Uani 0.524(4) 1 d D . P A 2
H3SC H 0.6383 0.5719 0.3731 0.078 Uiso 0.524(4) 1 calc R U P A 2
H3SD H 0.6739 0.6893 0.4421 0.078 Uiso 0.524(4) 1 calc R U P A 2
C4S' C 0.8183(7) 0.6924(7) 0.3576(7) 0.093(2) Uani 0.524(4) 1 d D U P A 2
H4SC H 0.7770 0.6871 0.2958 0.112 Uiso 0.524(4) 1 calc R U P A 2
H4SD H 0.8659 0.7727 0.3855 0.112 Uiso 0.524(4) 1 calc R U P A 2


_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 1.9995(13) 2_655 ?
Mg1 O1 2.0350(13) . ?
Mg1 O2 2.0578(14) . ?
Mg1 C33 2.1383(19) . ?
Mg1 N1 2.2833(16) . ?
Mg1 Mg1 3.1280(11) 2_655 ?
O1 C1 1.384(2) . ?
O1 Mg1 1.9995(13) 2_655 ?
O2 C41 1.431(3) . ?
O2 C44 1.441(2) . ?
N1 C2 1.268(2) . ?
N1 C21 1.436(2) . ?
C1 C5 1.524(3) . ?
C1 C13 1.546(2) . ?
C1 C2 1.548(2) . ?
C2 C3 1.468(3) . ?
C3 C12 1.373(3) . ?
C3 C4 1.404(3) . ?
C4 C9 1.398(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.358(3) . ?
C6 C7 1.413(3) . ?
C7 C8 1.359(3) . ?
C8 C9 1.410(3) . ?
C9 C10 1.409(3) . ?
C10 C11 1.365(3) . ?
C11 C12 1.404(3) . ?
C13 C20 1.319(3) . ?
C13 C14 1.484(2) . ?
C14 C15 1.384(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.364(4) . ?
C17 C18 1.373(4) . ?
C18 C19 1.380(3) . ?
C21 C22 1.391(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.508(3) . ?
C23 C24 1.370(3) . ?
C24 C25 1.369(3) . ?
C25 C26 1.386(3) . ?
C26 C30 1.510(3) . ?
C27 C29 1.510(4) . ?
C27 C28 1.531(4) . ?
C30 C31 1.524(3) . ?
C30 C32 1.529(3) . ?
C33 C34 1.210(3) . ?
C34 C35 1.433(3) . ?
C35 C40 1.391(3) . ?
C35 C36 1.395(3) . ?
C36 C37 1.381(3) . ?
C37 C38 1.375(3) . ?
C38 C39 1.381(3) . ?
C39 C40 1.376(3) . ?
C41 C42 1.540(4) . ?
C42 C43 1.496(4) . ?
C43 C44 1.478(3) . ?
O1S C4S 1.409(8) . ?
O1S C1S 1.419(8) . ?
C1S C2S 1.601(9) . ?
C2S C3S 1.553(8) . ?
C3S C4S 1.466(8) . ?
O1S' C4S' 1.362(7) . ?
O1S' C1S' 1.451(7) . ?
C1S' C2S' 1.542(9) . ?
C2S' C3S' 1.548(9) . ?
C3S' C4S' 1.502(8) . ?

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 78.34(5) 2_655 . ?
O1 Mg1 O2 101.92(6) 2_655 . ?
O1 Mg1 O2 100.24(6) . . ?
O1 Mg1 C33 109.91(6) 2_655 . ?
O1 Mg1 C33 157.27(7) . . ?
O2 Mg1 C33 98.65(7) . . ?
O1 Mg1 N1 147.48(6) 2_655 . ?
O1 Mg1 N1 76.37(5) . . ?
O2 Mg1 N1 102.39(6) . . ?
C33 Mg1 N1 87.34(6) . . ?
O1 Mg1 Mg1 39.58(4) 2_655 2_655 ?
O1 Mg1 Mg1 38.76(3) . 2_655 ?
O2 Mg1 Mg1 104.34(5) . 2_655 ?
C33 Mg1 Mg1 144.86(6) . 2_655 ?
N1 Mg1 Mg1 112.69(5) . 2_655 ?
C1 O1 Mg1 142.58(10) . 2_655 ?
C1 O1 Mg1 115.42(10) . . ?
Mg1 O1 Mg1 101.66(5) 2_655 . ?
C41 O2 C44 104.70(16) . . ?
C41 O2 Mg1 125.83(13) . . ?
C44 O2 Mg1 121.15(11) . . ?
C2 N1 C21 118.90(15) . . ?
C2 N1 Mg1 110.21(12) . . ?
C21 N1 Mg1 128.56(11) . . ?
O1 C1 C5 117.19(14) . . ?
O1 C1 C13 111.29(14) . . ?
C5 C1 C13 107.05(14) . . ?
O1 C1 C2 108.71(13) . . ?
C5 C1 C2 100.59(14) . . ?
C13 C1 C2 111.58(14) . . ?
N1 C2 C3 131.48(16) . . ?
N1 C2 C1 118.24(16) . . ?
C3 C2 C1 109.24(15) . . ?
C12 C3 C4 119.56(18) . . ?
C12 C3 C2 134.88(18) . . ?
C4 C3 C2 105.52(15) . . ?
C9 C4 C5 123.33(18) . . ?
C9 C4 C3 123.09(18) . . ?
C5 C4 C3 113.58(17) . . ?
C6 C5 C4 119.44(18) . . ?
C6 C5 C1 131.56(18) . . ?
C4 C5 C1 108.73(16) . . ?
C5 C6 C7 118.0(2) . . ?
C8 C7 C6 122.8(2) . . ?
C7 C8 C9 120.3(2) . . ?
C4 C9 C10 115.9(2) . . ?
C4 C9 C8 116.04(19) . . ?
C10 C9 C8 128.0(2) . . ?
C11 C10 C9 120.9(2) . . ?
C10 C11 C12 122.5(2) . . ?
C3 C12 C11 117.9(2) . . ?
C20 C13 C14 119.03(16) . . ?
C20 C13 C1 119.02(16) . . ?
C14 C13 C1 121.90(15) . . ?
C15 C14 C19 117.88(18) . . ?
C15 C14 C13 123.31(18) . . ?
C19 C14 C13 118.65(17) . . ?
C14 C15 C16 120.4(2) . . ?
C17 C16 C15 120.9(2) . . ?
C16 C17 C18 119.7(2) . . ?
C17 C18 C19 119.8(2) . . ?
C18 C19 C14 121.3(2) . . ?
C22 C21 C26 121.38(16) . . ?
C22 C21 N1 118.37(16) . . ?
C26 C21 N1 120.19(16) . . ?
C23 C22 C21 117.97(18) . . ?
C23 C22 C27 119.86(18) . . ?
C21 C22 C27 122.17(17) . . ?
C24 C23 C22 121.50(19) . . ?
C25 C24 C23 119.52(17) . . ?
C24 C25 C26 121.73(18) . . ?
C25 C26 C21 117.80(17) . . ?
C25 C26 C30 119.32(17) . . ?
C21 C26 C30 122.82(16) . . ?
C22 C27 C29 110.6(2) . . ?
C22 C27 C28 111.18(18) . . ?
C29 C27 C28 111.4(2) . . ?
C26 C30 C31 109.67(16) . . ?
C26 C30 C32 112.60(17) . . ?
C31 C30 C32 110.04(17) . . ?
C34 C33 Mg1 168.37(16) . . ?
C33 C34 C35 177.5(2) . . ?
C40 C35 C36 118.06(17) . . ?
C40 C35 C34 120.98(17) . . ?
C36 C35 C34 120.94(17) . . ?
C37 C36 C35 120.57(18) . . ?
C38 C37 C36 120.71(19) . . ?
C37 C38 C39 119.23(18) . . ?
C40 C39 C38 120.54(19) . . ?
C39 C40 C35 120.88(19) . . ?
O2 C41 C42 102.93(19) . . ?
C43 C42 C41 105.61(19) . . ?
C44 C43 C42 104.2(2) . . ?
O2 C44 C43 105.55(19) . . ?
C4S O1S C1S 111.0(7) . . ?
O1S C1S C2S 95.6(7) . . ?
C3S C2S C1S 93.3(6) . . ?
C4S C3S C2S 93.1(7) . . ?
O1S C4S C3S 103.7(7) . . ?
C4S' O1S' C1S' 114.0(5) . . ?
O1S' C1S' C2S' 105.1(7) . . ?
C1S' C2S' C3S' 97.3(7) . . ?
C4S' C3S' C2S' 106.2(9) . . ?
O1S' C4S' C3S' 103.4(6) . . ?

_refine_diff_density_max         0.764
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_qianccph
_database_code_depnum_ccdc_archive 'CCDC 1419029'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H31 N O'
_chemical_formula_weight         445.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   9.1993(2)
_cell_length_b                   18.5141(4)
_cell_length_c                   14.7826(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.905(3)
_cell_angle_gamma                90
_cell_volume                     2454.15(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6409
_cell_measurement_theta_min      3.1560
_cell_measurement_theta_max      31.1810

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43719
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.931
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5906
_reflns_number_gt                4327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.0576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5906
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.66779(10) 1.01884(5) 0.78838(7) 0.0211(2) Uani 1 1 d . . . . .
H1 H 0.6551(17) 1.0191(8) 0.7310(12) 0.025 Uiso 1 1 d . U . . .
N1 N 0.53041(12) 0.89210(6) 0.67880(7) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.69374(14) 0.94436(7) 0.81579(9) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.55340(13) 0.90105(7) 0.76623(9) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.46564(14) 0.88320(6) 0.83619(9) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.55020(14) 0.90706(6) 0.92295(9) 0.0151(3) Uani 1 1 d . . . . .
C5 C 0.68501(14) 0.94099(7) 0.91742(9) 0.0149(3) Uani 1 1 d . . . . .
C6 C 0.77609(15) 0.96760(7) 0.99607(10) 0.0184(3) Uani 1 1 d . . . . .
H6A H 0.8679 0.9902 0.9938 0.022 Uiso 1 1 calc R U . . .
C7 C 0.73060(15) 0.96069(7) 1.08151(9) 0.0200(3) Uani 1 1 d . . . . .
H7A H 0.7941 0.9787 1.1366 0.024 Uiso 1 1 calc R U . . .
C8 C 0.59800(14) 0.92887(7) 1.08715(9) 0.0184(3) Uani 1 1 d . . . . .
H8A H 0.5706 0.9260 1.1453 0.022 Uiso 1 1 calc R U . . .
C9 C 0.50165(14) 0.90024(7) 1.00625(9) 0.0160(3) Uani 1 1 d . . . . .
C10 C 0.36099(14) 0.86716(7) 1.00014(9) 0.0189(3) Uani 1 1 d . . . . .
H10A H 0.3238 0.8606 1.0546 0.023 Uiso 1 1 calc R U . . .
C11 C 0.27773(14) 0.84438(7) 0.91532(9) 0.0194(3) Uani 1 1 d . . . . .
H11A H 0.1835 0.8225 0.9128 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32746(14) 0.85241(7) 0.83213(9) 0.0176(3) Uani 1 1 d . . . . .
H12A H 0.2672 0.8370 0.7746 0.021 Uiso 1 1 calc R U . . .
C13 C 0.83865(14) 0.91696(7) 0.79414(9) 0.0158(3) Uani 1 1 d . . . . .
C14 C 0.87011(13) 0.83786(7) 0.79762(9) 0.0163(3) Uani 1 1 d . . . . .
C15 C 0.93368(15) 0.80623(8) 0.72937(10) 0.0225(3) Uani 1 1 d . . . . .
H15A H 0.9492 0.8348 0.6790 0.027 Uiso 1 1 calc R U . . .
C16 C 0.97404(16) 0.73433(8) 0.73417(10) 0.0271(3) Uani 1 1 d . . . . .
H16A H 1.0181 0.7140 0.6877 0.032 Uiso 1 1 calc R U . . .
C17 C 0.95055(16) 0.69152(8) 0.80667(11) 0.0276(3) Uani 1 1 d . . . . .
H17A H 0.9792 0.6421 0.8102 0.033 Uiso 1 1 calc R U . . .
C18 C 0.88534(15) 0.72123(7) 0.87349(11) 0.0248(3) Uani 1 1 d . . . . .
H18A H 0.8679 0.6920 0.9228 0.030 Uiso 1 1 calc R U . . .
C19 C 0.84499(14) 0.79360(7) 0.86913(9) 0.0203(3) Uani 1 1 d . . . . .
H19A H 0.7997 0.8133 0.9154 0.024 Uiso 1 1 calc R U . . .
C20 C 0.93591(15) 0.96282(8) 0.77170(10) 0.0232(3) Uani 1 1 d . . . . .
H20A H 1.0255 0.9452 0.7579 0.028 Uiso 1 1 calc R U . . .
H20B H 0.9159 1.0132 0.7695 0.028 Uiso 1 1 calc R U . . .
C21 C 0.39685(14) 0.85744(7) 0.63031(9) 0.0165(3) Uani 1 1 d . . . . .
C22 C 0.28729(14) 0.90101(7) 0.57416(9) 0.0183(3) Uani 1 1 d . . . . .
C23 C 0.15676(15) 0.86817(8) 0.52587(9) 0.0215(3) Uani 1 1 d . . . . .
H23A H 0.0804 0.8970 0.4891 0.026 Uiso 1 1 calc R U . . .
C24 C 0.13636(15) 0.79420(8) 0.53055(10) 0.0230(3) Uani 1 1 d . . . . .
H24A H 0.0460 0.7727 0.4980 0.028 Uiso 1 1 calc R U . . .
C25 C 0.24845(15) 0.75184(7) 0.58297(9) 0.0206(3) Uani 1 1 d . . . . .
H25A H 0.2349 0.7010 0.5843 0.025 Uiso 1 1 calc R U . . .
C26 C 0.38065(14) 0.78201(7) 0.63382(9) 0.0177(3) Uani 1 1 d . . . . .
C27 C 0.31144(15) 0.98220(7) 0.56860(10) 0.0219(3) Uani 1 1 d . . . . .
H27A H 0.4215 0.9908 0.5827 0.026 Uiso 1 1 calc R U . . .
C28 C 0.24704(18) 1.01341(9) 0.47228(11) 0.0360(4) Uani 1 1 d . . . . .
H28A H 0.2791 0.9838 0.4253 0.054 Uiso 1 1 calc R U . . .
H28B H 0.2828 1.0630 0.4692 0.054 Uiso 1 1 calc R U . . .
H28C H 0.1379 1.0134 0.4606 0.054 Uiso 1 1 calc R U . . .
C29 C 0.24915(17) 1.02219(8) 0.64233(11) 0.0292(3) Uani 1 1 d . . . . .
H29A H 0.2982 1.0044 0.7041 0.044 Uiso 1 1 calc R U . . .
H29B H 0.1415 1.0136 0.6317 0.044 Uiso 1 1 calc R U . . .
H29C H 0.2679 1.0741 0.6384 0.044 Uiso 1 1 calc R U . . .
C30 C 0.50229(15) 0.73299(7) 0.68823(10) 0.0217(3) Uani 1 1 d . . . . .
H30A H 0.5820 0.7644 0.7255 0.026 Uiso 1 1 calc R U . . .
C31 C 0.57208(17) 0.68854(8) 0.62157(11) 0.0306(4) Uani 1 1 d . . . . .
H31A H 0.6148 0.7211 0.5822 0.046 Uiso 1 1 calc R U . . .
H31B H 0.4953 0.6584 0.5826 0.046 Uiso 1 1 calc R U . . .
H31C H 0.6508 0.6576 0.6573 0.046 Uiso 1 1 calc R U . . .
C32 C 0.44613(18) 0.68295(8) 0.75560(10) 0.0291(3) Uani 1 1 d . . . . .
H32A H 0.3999 0.7119 0.7971 0.044 Uiso 1 1 calc R U . . .
H32B H 0.5302 0.6557 0.7924 0.044 Uiso 1 1 calc R U . . .
H32C H 0.3724 0.6493 0.7204 0.044 Uiso 1 1 calc R U . . .


_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 1.4420(15) . ?
N1 C2 1.2730(16) . ?
N1 C21 1.4290(16) . ?
C1 C5 1.5236(18) . ?
C1 C13 1.5256(18) . ?
C1 C2 1.5569(17) . ?
C2 C3 1.4845(18) . ?
C3 C12 1.3821(17) . ?
C3 C4 1.4141(17) . ?
C4 C9 1.4062(18) . ?
C4 C5 1.4088(17) . ?
C5 C6 1.3643(18) . ?
C6 C7 1.4222(19) . ?
C7 C8 1.3738(19) . ?
C8 C9 1.4225(18) . ?
C9 C10 1.4162(18) . ?
C10 C11 1.3811(18) . ?
C11 C12 1.4125(18) . ?
C13 C20 1.3282(18) . ?
C13 C14 1.4916(18) . ?
C14 C19 1.3970(18) . ?
C14 C15 1.4023(18) . ?
C15 C16 1.380(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.379(2) . ?
C18 C19 1.3880(19) . ?
C21 C26 1.4066(18) . ?
C21 C22 1.4077(18) . ?
C22 C23 1.3922(18) . ?
C22 C27 1.5243(19) . ?
C23 C24 1.3861(19) . ?
C24 C25 1.3864(19) . ?
C25 C26 1.3956(18) . ?
C26 C30 1.5233(18) . ?
C27 C28 1.528(2) . ?
C27 C29 1.531(2) . ?
C30 C31 1.531(2) . ?
C30 C32 1.532(2) . ?

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
C2 N1 C21 119.80(11) . . ?
O1 C1 C5 105.92(10) . . ?
O1 C1 C13 110.89(10) . . ?
C5 C1 C13 115.74(10) . . ?
O1 C1 C2 107.00(10) . . ?
C5 C1 C2 102.84(10) . . ?
C13 C1 C2 113.68(10) . . ?
N1 C2 C3 133.27(12) . . ?
N1 C2 C1 118.50(11) . . ?
C3 C2 C1 108.04(11) . . ?
C12 C3 C4 118.85(12) . . ?
C12 C3 C2 134.40(12) . . ?
C4 C3 C2 106.72(11) . . ?
C9 C4 C5 123.14(12) . . ?
C9 C4 C3 123.24(12) . . ?
C5 C4 C3 113.57(12) . . ?
C6 C5 C4 119.51(12) . . ?
C6 C5 C1 131.91(12) . . ?
C4 C5 C1 108.45(11) . . ?
C5 C6 C7 118.55(12) . . ?
C8 C7 C6 122.26(12) . . ?
C7 C8 C9 120.25(12) . . ?
C4 C9 C10 116.58(12) . . ?
C4 C9 C8 116.27(12) . . ?
C10 C9 C8 127.14(12) . . ?
C11 C10 C9 120.23(12) . . ?
C10 C11 C12 122.44(12) . . ?
C3 C12 C11 118.63(12) . . ?
C20 C13 C14 119.99(12) . . ?
C20 C13 C1 120.59(12) . . ?
C14 C13 C1 119.42(11) . . ?
C19 C14 C15 117.76(12) . . ?
C19 C14 C13 122.58(12) . . ?
C15 C14 C13 119.60(12) . . ?
C16 C15 C14 121.10(13) . . ?
C15 C16 C17 120.28(13) . . ?
C18 C17 C16 119.52(13) . . ?
C17 C18 C19 120.42(14) . . ?
C18 C19 C14 120.90(13) . . ?
C26 C21 C22 121.53(12) . . ?
C26 C21 N1 120.90(11) . . ?
C22 C21 N1 117.43(11) . . ?
C23 C22 C21 118.30(12) . . ?
C23 C22 C27 121.49(12) . . ?
C21 C22 C27 120.21(12) . . ?
C24 C23 C22 121.11(13) . . ?
C23 C24 C25 119.66(12) . . ?
C24 C25 C26 121.63(12) . . ?
C25 C26 C21 117.66(12) . . ?
C25 C26 C30 119.67(12) . . ?
C21 C26 C30 122.65(11) . . ?
C22 C27 C28 113.09(12) . . ?
C22 C27 C29 110.87(11) . . ?
C28 C27 C29 110.59(12) . . ?
C26 C30 C31 110.16(12) . . ?
C26 C30 C32 112.89(12) . . ?
C31 C30 C32 110.13(12) . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_mgqianacac
_database_code_depnum_ccdc_archive 'CCDC 1419030'
_audit_update_record             
;
2015-08-17 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H74 Mg2 N2 O6'
_chemical_formula_weight         1135.97

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.2637(7)
_cell_length_b                   18.6717(11)
_cell_length_c                   15.0467(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.6400(10)
_cell_angle_gamma                90
_cell_volume                     3161.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.57

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   0.8761
_exptl_transmission_factor_max   0.9697
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8761
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_process_details   'SADABS 2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34803
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.465
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6884
_reflns_number_gt                5787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.8819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         6884
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.57269(4) 0.56907(2) 0.49201(3) 0.01676(11) Uani 1 1 d . . . . .
O1 O 0.46670(8) 0.50753(4) 0.41870(5) 0.01818(19) Uani 1 1 d . . . . .
N1 N 0.42851(10) 0.37027(5) 0.37847(7) 0.0198(2) Uani 1 1 d . . . . .
C1 C 0.42626(11) 0.49432(6) 0.33215(8) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.43874(11) 0.41316(7) 0.31361(8) 0.0195(3) Uani 1 1 d . . . . .
C3 C 0.48329(12) 0.40274(7) 0.22387(8) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.52424(12) 0.47051(7) 0.19814(8) 0.0227(3) Uani 1 1 d . . . . .
C5 C 0.49941(11) 0.52539(7) 0.25849(8) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.53284(12) 0.59379(7) 0.24053(9) 0.0240(3) Uani 1 1 d . . . . .
H6A H 0.5156 0.6319 0.2798 0.029 Uiso 1 1 calc R U . . .
C7 C 0.59405(13) 0.60680(8) 0.16178(10) 0.0311(3) Uani 1 1 d . . . . .
H7A H 0.6195 0.6542 0.1497 0.037 Uiso 1 1 calc R U . . .
C8 C 0.61779(14) 0.55355(9) 0.10245(10) 0.0345(3) Uani 1 1 d . . . . .
H8A H 0.6583 0.5645 0.0501 0.041 Uiso 1 1 calc R U . . .
C9 C 0.58224(13) 0.48234(8) 0.11885(9) 0.0299(3) Uani 1 1 d . . . . .
C10 C 0.59478(16) 0.42140(9) 0.06409(10) 0.0381(4) Uani 1 1 d . . . . .
H10A H 0.6332 0.4261 0.0095 0.046 Uiso 1 1 calc R U . . .
C11 C 0.55263(17) 0.35605(9) 0.08837(10) 0.0396(4) Uani 1 1 d . . . . .
H11A H 0.5613 0.3166 0.0493 0.048 Uiso 1 1 calc R U . . .
C12 C 0.49670(15) 0.34470(8) 0.16921(9) 0.0317(3) Uani 1 1 d . . . . .
H12A H 0.4693 0.2986 0.1852 0.038 Uiso 1 1 calc R U . . .
C13 C 0.29535(12) 0.51844(7) 0.31800(8) 0.0213(3) Uani 1 1 d . . . . .
C14 C 0.21679(12) 0.49196(7) 0.24326(9) 0.0220(3) Uani 1 1 d . . . . .
C15 C 0.24114(13) 0.49846(8) 0.15390(9) 0.0286(3) Uani 1 1 d . . . . .
H15A H 0.3151 0.5179 0.1378 0.034 Uiso 1 1 calc R U . . .
C16 C 0.15859(15) 0.47690(9) 0.08795(10) 0.0357(4) Uani 1 1 d . . . . .
H16A H 0.1769 0.4817 0.0272 0.043 Uiso 1 1 calc R U . . .
C17 C 0.05114(15) 0.44888(8) 0.10918(11) 0.0372(4) Uani 1 1 d . . . . .
H17A H -0.0048 0.4345 0.0634 0.045 Uiso 1 1 calc R U . . .
C18 C 0.02461(14) 0.44171(8) 0.19693(12) 0.0356(4) Uani 1 1 d . . . . .
H18A H -0.0498 0.4223 0.2120 0.043 Uiso 1 1 calc R U . . .
C19 C 0.10643(13) 0.46278(7) 0.26342(10) 0.0287(3) Uani 1 1 d . . . . .
H19A H 0.0874 0.4573 0.3239 0.034 Uiso 1 1 calc R U . . .
C20 C 0.25133(14) 0.56422(8) 0.37527(10) 0.0338(3) Uani 1 1 d . . . . .
H20A H 0.1710 0.5794 0.3680 0.041 Uiso 1 1 calc R U . . .
H20B H 0.3002 0.5818 0.4236 0.041 Uiso 1 1 calc R U . . .
C21 C 0.44752(12) 0.29492(7) 0.36462(8) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.34969(14) 0.25235(7) 0.33957(9) 0.0279(3) Uani 1 1 d . . . . .
C23 C 0.36845(16) 0.17935(8) 0.32609(11) 0.0368(4) Uani 1 1 d . . . . .
H23A H 0.3032 0.1496 0.3084 0.044 Uiso 1 1 calc R U . . .
C24 C 0.47924(17) 0.14999(8) 0.33793(12) 0.0425(4) Uani 1 1 d . . . . .
H24A H 0.4907 0.1003 0.3279 0.051 Uiso 1 1 calc R U . . .
C25 C 0.57419(16) 0.19258(9) 0.36438(11) 0.0397(4) Uani 1 1 d . . . . .
H25A H 0.6507 0.1716 0.3727 0.048 Uiso 1 1 calc R U . . .
C26 C 0.56090(14) 0.26594(8) 0.37935(9) 0.0295(3) Uani 1 1 d . . . . .
C27 C 0.22603(14) 0.28275(8) 0.32432(11) 0.0351(3) Uani 1 1 d . . . . .
H27A H 0.2292 0.3345 0.3412 0.042 Uiso 1 1 calc R U . . .
C28 C 0.18551(19) 0.27845(11) 0.22695(13) 0.0525(5) Uani 1 1 d . . . . .
H28A H 0.2380 0.3077 0.1915 0.079 Uiso 1 1 calc R U . . .
H28B H 0.1039 0.2963 0.2194 0.079 Uiso 1 1 calc R U . . .
H28C H 0.1885 0.2285 0.2070 0.079 Uiso 1 1 calc R U . . .
C29 C 0.13650(17) 0.24649(12) 0.38183(14) 0.0526(5) Uani 1 1 d . . . . .
H29A H 0.1597 0.2539 0.4447 0.079 Uiso 1 1 calc R U . . .
H29B H 0.1344 0.1951 0.3688 0.079 Uiso 1 1 calc R U . . .
H29C H 0.0576 0.2671 0.3691 0.079 Uiso 1 1 calc R U . . .
C30 C 0.66707(14) 0.31094(9) 0.40937(11) 0.0356(3) Uani 1 1 d . . . . .
H30A H 0.6369 0.3585 0.4290 0.043 Uiso 1 1 calc R U . . .
C31 C 0.75064(17) 0.32399(11) 0.33367(14) 0.0521(5) Uani 1 1 d . . . . .
H31A H 0.7077 0.3493 0.2850 0.078 Uiso 1 1 calc R U . . .
H31B H 0.7795 0.2780 0.3120 0.078 Uiso 1 1 calc R U . . .
H31C H 0.8182 0.3531 0.3555 0.078 Uiso 1 1 calc R U . . .
C32 C 0.73501(16) 0.27677(10) 0.48830(12) 0.0434(4) Uani 1 1 d . . . . .
H32A H 0.6811 0.2692 0.5367 0.065 Uiso 1 1 calc R U . . .
H32B H 0.8000 0.3085 0.5088 0.065 Uiso 1 1 calc R U . . .
H32C H 0.7677 0.2306 0.4702 0.065 Uiso 1 1 calc R U . . .
O2 O 0.73609(9) 0.56122(5) 0.45416(7) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.55649(8) 0.66592(5) 0.43815(6) 0.0220(2) Uani 1 1 d . . . . .
C33 C 0.9192(2) 0.58964(14) 0.3952(2) 0.0770(8) Uani 1 1 d . . . . .
H33A H 0.9169 0.5455 0.3598 0.116 Uiso 1 1 calc R U . . .
H33B H 0.9678 0.5819 0.4500 0.116 Uiso 1 1 calc R U . . .
H33C H 0.9538 0.6283 0.3608 0.116 Uiso 1 1 calc R U . . .
C34 C 0.79526(14) 0.60974(9) 0.41807(11) 0.0375(4) Uani 1 1 d . . . . .
C35 C 0.75519(14) 0.67901(8) 0.39954(11) 0.0346(3) Uani 1 1 d . . . . .
H35A H 0.8096 0.7115 0.3748 0.042 Uiso 1 1 calc R U . . .
C36 C 0.64166(13) 0.70422(7) 0.41456(9) 0.0264(3) Uani 1 1 d . . . . .
C37 C 0.61661(16) 0.78292(8) 0.40339(13) 0.0438(4) Uani 1 1 d . . . . .
H37A H 0.5441 0.7895 0.3657 0.066 Uiso 1 1 calc R U . . .
H37B H 0.6835 0.8060 0.3754 0.066 Uiso 1 1 calc R U . . .
H37C H 0.6058 0.8046 0.4618 0.066 Uiso 1 1 calc R U . . .


_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 O2 1.9571(11) . ?
Mg1 O1 1.9598(9) . ?
Mg1 O3 1.9867(10) . ?
Mg1 O1 2.0254(9) 3_666 ?
Mg1 N1 2.2546(11) 3_666 ?
Mg1 Mg1 3.0705(8) 3_666 ?
O1 C1 1.3819(14) . ?
O1 Mg1 2.0254(9) 3_666 ?
N1 C2 1.2719(16) . ?
N1 C21 1.4397(16) . ?
N1 Mg1 2.2547(11) 3_666 ?
C1 C5 1.5258(17) . ?
C1 C13 1.5471(18) . ?
C1 C2 1.5484(16) . ?
C2 C3 1.4748(17) . ?
C3 C12 1.3731(19) . ?
C3 C4 1.4071(19) . ?
C4 C9 1.4039(19) . ?
C4 C5 1.4059(18) . ?
C5 C6 1.3621(19) . ?
C6 C7 1.4191(19) . ?
C7 C8 1.371(2) . ?
C8 C9 1.414(2) . ?
C9 C10 1.416(2) . ?
C10 C11 1.365(2) . ?
C11 C12 1.411(2) . ?
C13 C20 1.326(2) . ?
C13 C14 1.4835(18) . ?
C14 C15 1.3898(19) . ?
C14 C19 1.403(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.370(2) . ?
C17 C18 1.374(2) . ?
C18 C19 1.386(2) . ?
C21 C26 1.395(2) . ?
C21 C22 1.396(2) . ?
C22 C23 1.3956(19) . ?
C22 C27 1.512(2) . ?
C23 C24 1.367(3) . ?
C24 C25 1.377(3) . ?
C25 C26 1.397(2) . ?
C26 C30 1.513(2) . ?
C27 C28 1.517(2) . ?
C27 C29 1.518(3) . ?
C30 C32 1.523(2) . ?
C30 C31 1.530(2) . ?
O2 C34 1.2622(18) . ?
O3 C36 1.2606(17) . ?
C33 C34 1.501(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.391(2) . ?
C36 C37 1.504(2) . ?

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 Mg1 O1 110.42(4) . . ?
O2 Mg1 O3 91.11(4) . . ?
O1 Mg1 O3 105.19(4) . . ?
O2 Mg1 O1 112.20(4) . 3_666 ?
O1 Mg1 O1 79.22(4) . 3_666 ?
O3 Mg1 O1 153.45(4) . 3_666 ?
O2 Mg1 N1 109.41(5) . 3_666 ?
O1 Mg1 N1 138.88(4) . 3_666 ?
O3 Mg1 N1 83.76(4) . 3_666 ?
O1 Mg1 N1 76.77(4) 3_666 3_666 ?
O2 Mg1 Mg1 118.16(4) . 3_666 ?
O1 Mg1 Mg1 40.39(3) . 3_666 ?
O3 Mg1 Mg1 139.23(4) . 3_666 ?
O1 Mg1 Mg1 38.83(2) 3_666 3_666 ?
N1 Mg1 Mg1 109.26(3) 3_666 3_666 ?
C1 O1 Mg1 143.22(8) . . ?
C1 O1 Mg1 115.23(7) . 3_666 ?
Mg1 O1 Mg1 100.78(4) . 3_666 ?
C2 N1 C21 119.01(11) . . ?
C2 N1 Mg1 110.56(8) . 3_666 ?
C21 N1 Mg1 128.53(8) . 3_666 ?
O1 C1 C5 116.82(10) . . ?
O1 C1 C13 110.39(10) . . ?
C5 C1 C13 109.42(10) . . ?
O1 C1 C2 108.41(9) . . ?
C5 C1 C2 100.64(10) . . ?
C13 C1 C2 110.73(10) . . ?
N1 C2 C3 131.77(12) . . ?
N1 C2 C1 117.77(11) . . ?
C3 C2 C1 109.36(10) . . ?
C12 C3 C4 119.89(13) . . ?
C12 C3 C2 134.75(13) . . ?
C4 C3 C2 105.25(11) . . ?
C9 C4 C5 123.26(13) . . ?
C9 C4 C3 123.14(13) . . ?
C5 C4 C3 113.59(12) . . ?
C6 C5 C4 119.37(12) . . ?
C6 C5 C1 131.61(12) . . ?
C4 C5 C1 108.79(11) . . ?
C5 C6 C7 118.39(13) . . ?
C8 C7 C6 122.45(14) . . ?
C7 C8 C9 120.22(13) . . ?
C4 C9 C8 116.30(13) . . ?
C4 C9 C10 115.53(14) . . ?
C8 C9 C10 128.15(14) . . ?
C11 C10 C9 121.16(14) . . ?
C10 C11 C12 122.64(14) . . ?
C3 C12 C11 117.61(14) . . ?
C20 C13 C14 118.67(12) . . ?
C20 C13 C1 118.73(12) . . ?
C14 C13 C1 122.60(11) . . ?
C15 C14 C19 117.34(13) . . ?
C15 C14 C13 124.53(13) . . ?
C19 C14 C13 117.97(12) . . ?
C16 C15 C14 120.71(14) . . ?
C17 C16 C15 120.94(15) . . ?
C16 C17 C18 119.67(14) . . ?
C17 C18 C19 119.96(15) . . ?
C18 C19 C14 121.37(14) . . ?
C26 C21 C22 121.82(13) . . ?
C26 C21 N1 119.81(12) . . ?
C22 C21 N1 118.33(12) . . ?
C23 C22 C21 118.18(14) . . ?
C23 C22 C27 119.29(13) . . ?
C21 C22 C27 122.50(12) . . ?
C24 C23 C22 121.07(15) . . ?
C23 C24 C25 119.89(14) . . ?
C24 C25 C26 121.69(15) . . ?
C21 C26 C25 117.30(14) . . ?
C21 C26 C30 122.48(12) . . ?
C25 C26 C30 120.22(14) . . ?
C22 C27 C28 111.16(14) . . ?
C22 C27 C29 112.18(14) . . ?
C28 C27 C29 110.41(14) . . ?
C26 C30 C32 111.22(14) . . ?
C26 C30 C31 111.78(14) . . ?
C32 C30 C31 110.05(14) . . ?
C34 O2 Mg1 126.42(10) . . ?
C36 O3 Mg1 125.06(9) . . ?
O2 C34 C35 125.43(14) . . ?
O2 C34 C33 115.75(16) . . ?
C35 C34 C33 118.82(15) . . ?
C36 C35 C34 124.97(14) . . ?
O3 C36 C35 124.83(13) . . ?
O3 C36 C37 116.38(14) . . ?
C35 C36 C37 118.79(13) . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.049

