# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_H4BINDI
_audit_block_doi                 10.5517/cc13ctz8
_database_code_depnum_ccdc_archive 'CCDC 1024270'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        H4BINDI
_chemical_name_common            H4BINDI
_chemical_melting_point          ?
_chemical_formula_moiety         
;
8(C30 H12 N2 O12), 4(C3 H N O), 8(C0.75 N), 1.32(C4), 8(C2 H8 N)
;
_chemical_formula_sum            'C279.28 H164 N37 O100'
_chemical_formula_weight         5637.84

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
_space_group_IT_number           15
_symmetry_space_group_name_H-M   'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   33.067(4)
_cell_length_b                   14.8252(15)
_cell_length_c                   17.1809(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.190(10)
_cell_angle_gamma                90.00
_cell_volume                     7205.1(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2898.7
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11971
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         29.20
_reflns_number_total             7311
_reflns_number_gt                4775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.1622P)²+37.6359P] 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         7311
_refine_ls_number_parameters     530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1154
_refine_ls_wR_factor_ref         0.3847
_refine_ls_wR_factor_gt          0.3613
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.16578(15) 0.0720(3) -0.0949(2) 0.0489(10) Uani 1 1 d . . .
O7 O 0.11863(13) 0.1116(3) 0.2561(2) 0.0468(10) Uani 1 1 d . . .
O8 O 0.22525(14) 0.1195(3) 0.0362(3) 0.0496(11) Uani 1 1 d . . .
H8 H 0.2328 0.1449 0.0039 0.074 Uiso 1 1 d R . .
O10 O 0.25016(14) -0.0107(3) 0.2868(2) 0.0472(10) Uani 1 1 d . . .
O13 O 0.26580(14) 0.1684(3) 0.9562(3) 0.0503(10) Uani 1 1 d . . .
O17 O 0.33268(16) 0.1774(4) 1.0883(3) 0.0635(13) Uani 1 1 d . . .
O23 O 0.25030(14) 0.2653(3) 0.7012(2) 0.0470(10) Uani 1 1 d . . .
O29 O 0.46981(17) 0.2960(4) 0.9589(3) 0.0702(16) Uani 1 1 d . . .
O47 O 0.46899(18) 0.3089(4) 1.0849(3) 0.0853(19) Uani 1 1 d . . .
O53 O 0.0437(2) -0.1086(5) -0.0888(3) 0.096(2) Uani 1 1 d . . .
O68 O 0.37199(15) 0.0916(4) 0.7451(3) 0.0655(14) Uani 1 1 d . . .
O69 O 0.04776(19) -0.1302(4) 0.0408(3) 0.087(2) Uani 1 1 d . . .
N6 N 0.18481(14) 0.0561(3) 0.2684(2) 0.0329(9) Uani 1 1 d . . .
N18 N 0.31142(15) 0.1770(3) 0.7255(3) 0.0363(10) Uani 1 1 d . . .
C12 C 0.37960(18) 0.2343(4) 1.0017(3) 0.0393(12) Uani 1 1 d . . .
H12 H 0.3946 0.2472 1.0635 0.047 Uiso 1 1 calc R . .
C14 C 0.23537(17) 0.1027(3) 0.4519(3) 0.0329(11) Uani 1 1 d . . .
C15 C 0.33563(18) 0.1978(3) 0.8214(3) 0.0348(11) Uani 1 1 d . . .
C22 C 0.33456(18) 0.1989(3) 0.9568(3) 0.0354(11) Uani 1 1 d . . .
C24 C 0.16045(18) 0.0981(3) 0.3027(3) 0.0364(11) Uani 1 1 d . . .
C25 C 0.31284(18) 0.1801(3) 0.8661(3) 0.0357(12) Uani 1 1 d . . .
H25 H 0.2826 0.1552 0.8354 0.043 Uiso 1 1 calc R . .
C26 C 0.18142(17) 0.0717(3) 0.1267(3) 0.0344(11) Uani 1 1 d . . .
H26 H 0.2077 0.1091 0.1562 0.041 Uiso 1 1 calc R . .
C27 C 0.26026(17) 0.1281(3) 0.5436(3) 0.0334(11) Uani 1 1 d . . .
C31 C 0.23196(18) 0.0298(3) 0.3197(3) 0.0354(11) Uani 1 1 d . . .
C32 C 0.26591(18) 0.2119(3) 0.6718(3) 0.0349(11) Uani 1 1 d . . .
C33 C 0.16256(17) 0.0512(3) 0.0365(3) 0.0320(10) Uani 1 1 d . . .
C35 C 0.18440(18) 0.0821(3) -0.0145(3) 0.0362(11) Uani 1 1 d . . .
C38 C 0.16207(17) 0.0378(3) 0.1726(3) 0.0323(11) Uani 1 1 d . . .
C39 C 0.12295(17) -0.0163(4) 0.1313(3) 0.0365(11) Uani 1 1 d . . .
H39 H 0.1099 -0.0393 0.1637 0.044 Uiso 1 1 calc R . .
C40 C 0.37990(18) 0.2330(4) 0.8644(3) 0.0366(11) Uani 1 1 d . . .
H40 H 0.3949 0.2450 0.8323 0.044 Uiso 1 1 calc R . .
C43 C 0.25768(18) 0.0544(3) 0.4161(3) 0.0352(11) Uani 1 1 d . . .
C44 C 0.32886(19) 0.0537(4) 0.5612(4) 0.0446(13) Uani 1 1 d . . .
H44 H 0.3604 0.0368 0.5978 0.054 Uiso 1 1 calc R . .
C45 C 0.30720(18) 0.0997(4) 0.5973(3) 0.0397(12) Uani 1 1 d . . .
C46 C 0.23851(18) 0.1804(3) 0.5776(3) 0.0363(11) Uani 1 1 d . . .
C48 C 0.18747(17) 0.1269(3) 0.3985(3) 0.0340(11) Uani 1 1 d . . .
C55 C 0.3092(2) 0.1804(4) 1.0050(4) 0.0415(13) Uani 1 1 d . . .
C61 C 0.16664(18) 0.1765(4) 0.4338(3) 0.0389(12) Uani 1 1 d . . .
H61 H 0.1349 0.1920 0.3978 0.047 Uiso 1 1 calc R . .
C62 C 0.33366(18) 0.1212(4) 0.6949(3) 0.0402(12) Uani 1 1 d . . .
C67 C 0.40213(18) 0.2504(3) 0.9557(3) 0.0381(12) Uani 1 1 d . . .
C70 C 0.19299(19) 0.2047(4) 0.5251(3) 0.0410(12) Uani 1 1 d . . .
H70 H 0.1789 0.2403 0.5491 0.049 Uiso 1 1 calc R . .
C71 C 0.12333(17) -0.0027(3) -0.0058(3) 0.0354(11) Uani 1 1 d . . .
H71 H 0.1102 -0.0166 -0.0670 0.042 Uiso 1 1 calc R . .
C74 C 0.10326(17) -0.0361(4) 0.0398(3) 0.0383(12) Uani 1 1 d . . .
C75 C 0.30394(19) 0.0318(4) 0.4693(4) 0.0450(13) Uani 1 1 d . . .
H75 H 0.3191 0.0014 0.4441 0.054 Uiso 1 1 calc R . .
C80 C 0.4507(2) 0.2884(4) 1.0050(4) 0.0481(15) Uani 1 1 d . . .
C86 C 0.0615(2) -0.0966(5) -0.0073(4) 0.0566(17) Uani 1 1 d . . .
N1 N 0.1955(2) 0.2876(4) 0.8002(3) 0.0559(14) Uani 1 1 d . . .
H1A H 0.2265 0.2766 0.8235 0.067 Uiso 1 1 d R . .
H1B H 0.1911 0.2959 0.8471 0.067 Uiso 1 1 d R . .
C1 C 0.1690(3) 0.2090(5) 0.7503(5) 0.070(2) Uani 1 1 d . . .
H1C H 0.1775 0.1588 0.7911 0.105 Uiso 1 1 calc R . .
H1D H 0.1759 0.1951 0.7038 0.105 Uiso 1 1 calc R . .
H1E H 0.1358 0.2209 0.7227 0.105 Uiso 1 1 calc R . .
C6 C 0.1832(3) 0.3701(5) 0.7481(5) 0.0671(19) Uani 1 1 d . . .
H6A H 0.2073 0.4145 0.7811 0.101 Uiso 1 1 calc R . .
H6B H 0.1535 0.3920 0.7381 0.101 Uiso 1 1 calc R . .
H6C H 0.1805 0.3587 0.6907 0.101 Uiso 1 1 calc R . .
N2 N 0.0361(3) 0.2556(8) 0.2460(6) 0.056(3) Uani 0.50 1 d P . .
N3 N 0.0370(4) 0.9482(9) 0.2490(7) 0.066(3) Uani 0.50 1 d P . .
N4 N 0.0658(7) 0.5849(16) 0.0374(15) 0.111(6) Uani 0.50 1 d P . .
C5 C 0.0138(7) 0.2641(14) 0.2989(13) 0.039(5) Uani 0.25 1 d P . .
C7 C 0.0144(8) 0.9518(14) 0.3035(11) 0.040(5) Uani 0.25 1 d P . .
O2 O 0.0991(8) 0.6595(15) -0.0142(19) 0.168(9) Uani 0.50 1 d P . .
C4 C 0.0741(10) 0.653(2) 0.0040(19) 0.117(8) Uani 0.50 1 d P . .
H4 H 0.0555 0.7040 -0.0051 0.140 Uiso 0.50 1 calc PR . .
C8 C 0.0799(10) 0.5021(17) 0.0355(18) 0.140(10) Uani 0.50 1 d P . .
C9 C 0.0000 0.220(2) 0.2500 0.042(7) Uiso 0.25 2 d SP . .
N10 N 0.0000 0.604(8) 0.2500 0.13(3) Uiso 0.25 2 d SP . .
C2 C 0.018(2) 0.579(3) 0.247(4) 0.16(2) Uani 0.33 1 d P . .
C13 C 0.033(3) 0.641(5) 0.264(4) 0.18(2) Uiso 0.33 1 d P . .
C3 C 0.0000 0.988(5) 0.2500 0.12(2) Uiso 0.25 2 d SP . .
C11 C 0.0472(13) 0.586(5) 0.088(4) 0.31(4) Uani 0.50 1 d P . .
H29 H 0.493(4) 0.342(7) 0.987(7) 0.13(4) Uiso 1 1 d . . .


_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 C35 1.195(6) . ?
O7 C24 1.203(6) . ?
O8 C35 1.293(6) . ?
O8 H8 0.8094 . ?
O10 C31 1.181(6) . ?
O13 C55 1.243(7) . ?
O17 C55 1.227(6) . ?
O23 C32 1.191(6) . ?
O29 C80 1.248(8) . ?
O29 H29 0.95(12) . ?
O47 C80 1.217(7) . ?
O53 C86 1.220(8) . ?
O68 C62 1.187(6) . ?
O69 C86 1.234(8) . ?
N6 C24 1.369(7) . ?
N6 C31 1.392(6) . ?
N6 C38 1.438(6) . ?
N18 C62 1.380(7) . ?
N18 C32 1.395(7) . ?
N18 C15 1.444(6) . ?
C12 C67 1.360(8) . ?
C12 C22 1.378(7) . ?
C12 H12 0.9300 . ?
C14 C43 1.380(7) . ?
C14 C27 1.399(7) . ?
C14 C48 1.405(7) . ?
C15 C25 1.351(8) . ?
C15 C40 1.356(7) . ?
C22 C25 1.365(7) . ?
C22 C55 1.478(8) . ?
C24 C48 1.471(7) . ?
C25 H25 0.9300 . ?
C26 C38 1.344(7) . ?
C26 C33 1.371(6) . ?
C26 H26 0.9300 . ?
C27 C46 1.376(7) . ?
C27 C45 1.398(7) . ?
C31 C43 1.464(6) . ?
C32 C46 1.462(7) . ?
C33 C71 1.368(6) . ?
C33 C35 1.468(7) . ?
C38 C39 1.367(7) . ?
C39 C74 1.386(7) . ?
C39 H39 0.9300 . ?
C40 C67 1.369(7) . ?
C40 H40 0.9300 . ?
C43 C75 1.356(7) . ?
C44 C45 1.349(8) . ?
C44 C75 1.390(7) . ?
C44 H44 0.9300 . ?
C45 C62 1.470(7) . ?
C46 C70 1.343(7) . ?
C48 C61 1.347(7) . ?
C61 C70 1.407(7) . ?
C61 H61 0.9300 . ?
C67 C80 1.486(7) . ?
C70 H70 0.9300 . ?
C71 C74 1.355(7) . ?
C71 H71 0.9300 . ?
C74 C86 1.487(7) . ?
C75 H75 0.9300 . ?
N1 C6 1.444(9) . ?
N1 C1 1.443(8) . ?
N1 H1A 0.9006 . ?
N1 H1B 0.8995 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C9 1.338(17) . ?
N2 C5 1.42(2) 2 ?
N2 C5 1.44(3) . ?
N3 C3 1.37(3) . ?
N3 C7 1.45(2) 2 ?
N3 C7 1.47(3) . ?
N4 C4 1.26(3) . ?
N4 C8 1.32(3) . ?
N4 C11 1.30(6) . ?
C5 C9 0.97(3) . ?
C5 N2 1.42(2) 2 ?
C5 C5 1.44(4) 2 ?
C7 C3 0.95(4) . ?
C7 N3 1.45(2) 2 ?
C7 C7 1.57(3) 2 ?
O2 C4 1.03(3) . ?
C4 H4 0.9300 . ?
C9 C5 0.97(3) 2 ?
C9 N2 1.338(17) 2 ?
N10 C2 0.74(5) . ?
N10 C2 0.74(5) 2 ?
N10 C13 1.13(6) . ?
N10 C13 1.13(6) 2 ?
C2 C2 1.28(14) 2 ?
C2 C13 1.01(7) . ?
C3 C7 0.95(4) 2 ?
C3 N3 1.36(3) 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
C35 O8 H8 108.9 . . ?
C80 O29 H29 107(6) . . ?
C24 N6 C31 124.8(4) . . ?
C24 N6 C38 120.2(4) . . ?
C31 N6 C38 115.0(4) . . ?
C62 N18 C32 125.1(4) . . ?
C62 N18 C15 118.3(4) . . ?
C32 N18 C15 116.5(4) . . ?
C67 C12 C22 120.0(5) . . ?
C67 C12 H12 120.0 . . ?
C22 C12 H12 120.0 . . ?
C43 C14 C27 120.2(5) . . ?
C43 C14 C48 121.6(4) . . ?
C27 C14 C48 118.2(5) . . ?
C25 C15 C40 121.9(5) . . ?
C25 C15 N18 117.6(4) . . ?
C40 C15 N18 120.5(5) . . ?
C25 C22 C12 119.6(5) . . ?
C25 C22 C55 119.0(5) . . ?
C12 C22 C55 121.3(5) . . ?
O7 C24 N6 121.2(5) . . ?
O7 C24 C48 121.3(5) . . ?
N6 C24 C48 117.5(4) . . ?
C15 C25 C22 119.3(5) . . ?
C15 C25 H25 120.3 . . ?
C22 C25 H25 120.3 . . ?
C38 C26 C33 120.3(4) . . ?
C38 C26 H26 119.8 . . ?
C33 C26 H26 119.8 . . ?
C46 C27 C14 119.9(5) . . ?
C46 C27 C45 122.3(5) . . ?
C14 C27 C45 117.8(5) . . ?
O10 C31 N6 121.4(4) . . ?
O10 C31 C43 121.8(5) . . ?
N6 C31 C43 116.8(5) . . ?
O23 C32 N18 121.4(4) . . ?
O23 C32 C46 121.7(5) . . ?
N18 C32 C46 116.9(5) . . ?
C71 C33 C26 118.7(5) . . ?
C71 C33 C35 119.3(4) . . ?
C26 C33 C35 121.9(4) . . ?
O1 C35 O8 124.4(5) . . ?
O1 C35 C33 122.1(5) . . ?
O8 C35 C33 113.4(4) . . ?
C26 C38 C39 121.6(4) . . ?
C26 C38 N6 118.4(4) . . ?
C39 C38 N6 119.9(4) . . ?
C38 C39 C74 118.4(5) . . ?
C38 C39 H39 120.8 . . ?
C74 C39 H39 120.8 . . ?
C15 C40 C67 118.9(5) . . ?
C15 C40 H40 120.5 . . ?
C67 C40 H40 120.5 . . ?
C75 C43 C14 120.3(5) . . ?
C75 C43 C31 119.5(5) . . ?
C14 C43 C31 120.2(5) . . ?
C45 C44 C75 119.8(5) . . ?
C45 C44 H44 120.1 . . ?
C75 C44 H44 120.1 . . ?
C44 C45 C27 121.4(5) . . ?
C44 C45 C62 119.3(5) . . ?
C27 C45 C62 119.3(5) . . ?
C70 C46 C27 121.1(5) . . ?
C70 C46 C32 119.6(5) . . ?
C27 C46 C32 119.3(5) . . ?
C61 C48 C14 120.8(4) . . ?
C61 C48 C24 120.4(4) . . ?
C14 C48 C24 118.8(5) . . ?
O17 C55 O13 126.4(6) . . ?
O17 C55 C22 117.4(5) . . ?
O13 C55 C22 116.2(5) . . ?
C48 C61 C70 119.9(5) . . ?
C48 C61 H61 120.0 . . ?
C70 C61 H61 120.0 . . ?
O68 C62 N18 121.6(5) . . ?
O68 C62 C45 122.0(5) . . ?
N18 C62 C45 116.4(4) . . ?
C12 C67 C40 120.2(5) . . ?
C12 C67 C80 119.4(5) . . ?
C40 C67 C80 120.4(5) . . ?
C46 C70 C61 120.0(5) . . ?
C46 C70 H70 120.0 . . ?
C61 C70 H70 120.0 . . ?
C74 C71 C33 121.4(4) . . ?
C74 C71 H71 119.3 . . ?
C33 C71 H71 119.3 . . ?
C71 C74 C39 119.6(4) . . ?
C71 C74 C86 120.2(5) . . ?
C39 C74 C86 120.2(5) . . ?
C43 C75 C44 120.4(5) . . ?
C43 C75 H75 119.8 . . ?
C44 C75 H75 119.8 . . ?
O47 C80 O29 125.1(6) . . ?
O47 C80 C67 119.8(6) . . ?
O29 C80 C67 115.1(5) . . ?
O53 C86 O69 125.8(6) . . ?
O53 C86 C74 118.1(6) . . ?
O69 C86 C74 116.1(5) . . ?
C6 N1 C1 115.2(6) . . ?
C6 N1 H1A 108.7 . . ?
C1 N1 H1A 108.7 . . ?
C6 N1 H1B 108.2 . . ?
C1 N1 H1B 108.2 . . ?
H1A N1 H1B 107.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N2 C5 41.2(12) . 2 ?
C9 N2 C5 40.7(11) . . ?
C5 N2 C5 60.4(14) 2 . ?
C3 N3 C7 39.3(17) . 2 ?
C3 N3 C7 39.0(17) . . ?
C7 N3 C7 65.1(12) 2 . ?
C4 N4 C8 125(3) . . ?
C4 N4 C11 125(4) . . ?
C8 N4 C11 109(4) . . ?
C9 C5 N2 65.0(13) . 2 ?
C9 C5 C5 42.3(18) . 2 ?
N2 C5 C5 60.7(15) 2 2 ?
C9 C5 N2 63.9(14) . . ?
N2 C5 N2 118.6(14) 2 . ?
C5 C5 N2 58.9(17) 2 . ?
C3 C7 N3 65.3(19) . 2 ?
C3 C7 N3 64(2) . . ?
N3 C7 N3 114.8(12) 2 . ?
C3 C7 C7 34(4) . 2 ?
N3 C7 C7 58.0(14) 2 2 ?
N3 C7 C7 56.9(14) . 2 ?
O2 C4 N4 127(3) . . ?
O2 C4 H4 116.4 . . ?
N4 C4 H4 116.4 . . ?
C5 C9 C5 95(4) 2 . ?
C5 C9 N2 75.4(19) 2 2 ?
C5 C9 N2 73.8(19) . 2 ?
C5 C9 N2 73.8(19) 2 . ?
C5 C9 N2 75.4(19) . . ?
N2 C9 N2 133(3) 2 . ?
C2 N10 C2 120(10) . 2 ?
C2 N10 C13 61(5) . . ?
C2 N10 C13 166(6) 2 . ?
C2 N10 C13 166(6) . 2 ?
C2 N10 C13 61(5) 2 2 ?
C13 N10 C13 122(10) . 2 ?
N10 C2 C2 30(10) . 2 ?
N10 C2 C13 79(7) . . ?
C2 C2 C13 108(8) 2 . ?
N10 C13 C2 40(4) . . ?
C7 C3 C7 112(8) 2 . ?
C7 C3 N3 77(3) 2 2 ?
C7 C3 N3 75(3) . 2 ?
C7 C3 N3 75(3) 2 . ?
C7 C3 N3 77(3) . . ?
N3 C3 N3 129(6) 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C62 N18 C15 C25 -124.7(5) . . . . ?
C32 N18 C15 C25 52.1(6) . . . . ?
C62 N18 C15 C40 54.5(7) . . . . ?
C32 N18 C15 C40 -128.7(5) . . . . ?
C67 C12 C22 C25 0.1(8) . . . . ?
C67 C12 C22 C55 179.8(5) . . . . ?
C31 N6 C24 O7 -173.1(5) . . . . ?
C38 N6 C24 O7 8.2(7) . . . . ?
C31 N6 C24 C48 7.5(7) . . . . ?
C38 N6 C24 C48 -171.2(4) . . . . ?
C40 C15 C25 C22 0.9(8) . . . . ?
N18 C15 C25 C22 -179.9(5) . . . . ?
C12 C22 C25 C15 -1.1(8) . . . . ?
C55 C22 C25 C15 179.2(5) . . . . ?
C43 C14 C27 C46 176.6(5) . . . . ?
C48 C14 C27 C46 -4.0(7) . . . . ?
C43 C14 C27 C45 -2.6(7) . . . . ?
C48 C14 C27 C45 176.8(5) . . . . ?
C24 N6 C31 O10 175.7(5) . . . . ?
C38 N6 C31 O10 -5.6(7) . . . . ?
C24 N6 C31 C43 -4.1(7) . . . . ?
C38 N6 C31 C43 174.7(4) . . . . ?
C62 N18 C32 O23 -174.1(5) . . . . ?
C15 N18 C32 O23 9.3(7) . . . . ?
C62 N18 C32 C46 5.4(7) . . . . ?
C15 N18 C32 C46 -171.2(4) . . . . ?
C38 C26 C33 C71 1.2(8) . . . . ?
C38 C26 C33 C35 -176.1(5) . . . . ?
C71 C33 C35 O1 10.1(8) . . . . ?
C26 C33 C35 O1 -172.7(5) . . . . ?
C71 C33 C35 O8 -169.1(5) . . . . ?
C26 C33 C35 O8 8.1(7) . . . . ?
C33 C26 C38 C39 -1.1(8) . . . . ?
C33 C26 C38 N6 175.9(5) . . . . ?
C24 N6 C38 C26 122.5(5) . . . . ?
C31 N6 C38 C26 -56.3(6) . . . . ?
C24 N6 C38 C39 -60.4(6) . . . . ?
C31 N6 C38 C39 120.8(5) . . . . ?
C26 C38 C39 C74 0.1(8) . . . . ?
N6 C38 C39 C74 -176.9(5) . . . . ?
C25 C15 C40 C67 0.3(8) . . . . ?
N18 C15 C40 C67 -178.9(5) . . . . ?
C27 C14 C43 C75 -0.5(8) . . . . ?
C48 C14 C43 C75 -179.9(5) . . . . ?
C27 C14 C43 C31 -178.4(5) . . . . ?
C48 C14 C43 C31 2.2(7) . . . . ?
O10 C31 C43 C75 1.3(8) . . . . ?
N6 C31 C43 C75 -179.0(5) . . . . ?
O10 C31 C43 C14 179.2(5) . . . . ?
N6 C31 C43 C14 -1.1(7) . . . . ?
C75 C44 C45 C27 -1.7(9) . . . . ?
C75 C44 C45 C62 178.9(5) . . . . ?
C46 C27 C45 C44 -175.4(5) . . . . ?
C14 C27 C45 C44 3.8(8) . . . . ?
C46 C27 C45 C62 3.9(8) . . . . ?
C14 C27 C45 C62 -176.8(5) . . . . ?
C14 C27 C46 C70 2.6(8) . . . . ?
C45 C27 C46 C70 -178.2(5) . . . . ?
C14 C27 C46 C32 -175.6(5) . . . . ?
C45 C27 C46 C32 3.6(8) . . . . ?
O23 C32 C46 C70 -6.8(8) . . . . ?
N18 C32 C46 C70 173.6(5) . . . . ?
O23 C32 C46 C27 171.4(5) . . . . ?
N18 C32 C46 C27 -8.1(7) . . . . ?
C43 C14 C48 C61 -178.0(5) . . . . ?
C27 C14 C48 C61 2.6(7) . . . . ?
C43 C14 C48 C24 1.4(7) . . . . ?
C27 C14 C48 C24 -178.0(4) . . . . ?
O7 C24 C48 C61 -6.1(8) . . . . ?
N6 C24 C48 C61 173.3(5) . . . . ?
O7 C24 C48 C14 174.6(5) . . . . ?
N6 C24 C48 C14 -6.0(7) . . . . ?
C25 C22 C55 O17 163.2(5) . . . . ?
C12 C22 C55 O17 -16.5(8) . . . . ?
C25 C22 C55 O13 -16.2(8) . . . . ?
C12 C22 C55 O13 164.1(5) . . . . ?
C14 C48 C61 C70 0.2(8) . . . . ?
C24 C48 C61 C70 -179.1(5) . . . . ?
C32 N18 C62 O68 -177.6(6) . . . . ?
C15 N18 C62 O68 -1.1(8) . . . . ?
C32 N18 C62 C45 1.8(8) . . . . ?
C15 N18 C62 C45 178.4(4) . . . . ?
C44 C45 C62 O68 -7.8(9) . . . . ?
C27 C45 C62 O68 172.8(6) . . . . ?
C44 C45 C62 N18 172.8(5) . . . . ?
C27 C45 C62 N18 -6.6(8) . . . . ?
C22 C12 C67 C40 1.1(8) . . . . ?
C22 C12 C67 C80 -179.8(5) . . . . ?
C15 C40 C67 C12 -1.3(8) . . . . ?
C15 C40 C67 C80 179.6(5) . . . . ?
C27 C46 C70 C61 0.3(8) . . . . ?
C32 C46 C70 C61 178.5(5) . . . . ?
C48 C61 C70 C46 -1.7(8) . . . . ?
C26 C33 C71 C74 -0.4(8) . . . . ?
C35 C33 C71 C74 177.0(5) . . . . ?
C33 C71 C74 C39 -0.6(8) . . . . ?
C33 C71 C74 C86 -178.3(5) . . . . ?
C38 C39 C74 C71 0.8(8) . . . . ?
C38 C39 C74 C86 178.4(5) . . . . ?
C14 C43 C75 C44 2.7(9) . . . . ?
C31 C43 C75 C44 -179.4(5) . . . . ?
C45 C44 C75 C43 -1.6(9) . . . . ?
C12 C67 C80 O47 -3.7(9) . . . . ?
C40 C67 C80 O47 175.4(6) . . . . ?
C12 C67 C80 O29 176.0(6) . . . . ?
C40 C67 C80 O29 -5.0(9) . . . . ?
C71 C74 C86 O53 -6.1(10) . . . . ?
C39 C74 C86 O53 176.2(7) . . . . ?
C71 C74 C86 O69 174.2(6) . . . . ?
C39 C74 C86 O69 -3.5(10) . . . . ?
C5 N2 C5 C9 48(2) 2 . . . ?
C9 N2 C5 N2 -37(2) . . . 2 ?
C5 N2 C5 N2 12(2) 2 . . 2 ?
C9 N2 C5 C5 -48(2) . . . 2 ?
C7 N3 C7 C3 -39(4) 2 . . . ?
C3 N3 C7 N3 43(4) . . . 2 ?
C7 N3 C7 N3 5(2) 2 . . 2 ?
C3 N3 C7 C7 39(4) . . . 2 ?
C8 N4 C4 O2 -17(6) . . . . ?
C11 N4 C4 O2 154(4) . . . . ?
N2 C5 C9 C5 73.1(14) 2 . . 2 ?
N2 C5 C9 C5 -71.6(15) . . . 2 ?
C5 C5 C9 N2 -73.1(14) 2 . . 2 ?
N2 C5 C9 N2 -144.7(16) . . . 2 ?
N2 C5 C9 N2 144.7(16) 2 . . . ?
C5 C5 C9 N2 71.6(15) 2 . . . ?
C5 N2 C9 C5 100(3) . . . 2 ?
C5 N2 C9 C5 -100(3) 2 . . . ?
C5 N2 C9 N2 -50.4(17) 2 . . 2 ?
C5 N2 C9 N2 49.9(16) . . . 2 ?
C13 N10 C2 C2 164(7) . . . 2 ?
C13 N10 C2 C2 -91(73) 2 . . 2 ?
C2 N10 C2 C13 -164(7) 2 . . . ?
C13 N10 C2 C13 105(74) 2 . . . ?
C2 N10 C13 C2 99(76) 2 . . . ?
C13 N10 C13 C2 -164(7) 2 . . . ?
C2 C2 C13 N10 -8(5) 2 . . . ?
N3 C7 C3 C7 -68.8(19) 2 . . 2 ?
N3 C7 C3 C7 68(2) . . . 2 ?
N3 C7 C3 N3 137(4) . . . 2 ?
C7 C7 C3 N3 69(2) 2 . . 2 ?
N3 C7 C3 N3 -137(4) 2 . . . ?
C7 C7 C3 N3 -68(2) 2 . . . ?
C7 N3 C3 C7 -117(7) . . . 2 ?
C7 N3 C3 C7 117(7) 2 . . . ?
C7 N3 C3 N3 59(3) 2 . . 2 ?
C7 N3 C3 N3 -58(3) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.749
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.905
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_'Mg-NDI
_audit_block_doi                 10.5517/cc13cv0b
_database_code_depnum_ccdc_archive 'CCDC 1024271'
_audit_update_record             
;
2014-11-26 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Mg-NDI
_chemical_name_common            Mg-NDI
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H35 Mg4 N7 O30'
_chemical_formula_sum            'C69 H35 Mg4 N7 O30'
_chemical_formula_weight         1539.28

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'
Mg Mg 0.0486 0.0363 '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
_space_group_IT_number           13
_symmetry_space_group_name_H-M   'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   34.3413(18)
_cell_length_b                   10.0447(7)
_cell_length_c                   17.7382(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.234(6)
_cell_angle_gamma                90.00
_cell_volume                     6082.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1572
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34565
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         29.19
_reflns_number_total             14116
_reflns_number_gt                5643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_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)+(0.1583P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14116
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1057
_refine_ls_wR_factor_ref         0.2975
_refine_ls_wR_factor_gt          0.2679
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.856
_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
Mg2 Mg 0.22581(3) 0.93787(10) 0.23681(7) 0.0426(3) Uani 1 1 d . . .
Mg1 Mg 0.30357(3) 0.71735(12) 0.27617(8) 0.0514(3) Uani 1 1 d . . .
O2 O 0.36066(8) 0.7864(4) 0.2960(2) 0.1007(13) Uani 1 1 d . . .
H2A H 0.3710 0.8198 0.3375 0.151 Uiso 1 1 d R . .
H2B H 0.3773 0.7858 0.2639 0.151 Uiso 1 1 d R . .
O1 O 0.32764(11) 0.5380(4) 0.2480(3) 0.1024(13) Uani 1 1 d . . .
O4 O 0.24922(7) 0.6335(2) 0.25515(19) 0.0652(8) Uani 1 1 d . . .
O6 O 0.30406(7) 0.7945(3) 0.17040(17) 0.0650(8) Uani 1 1 d . . .
O14 O 0.39631(9) 1.1964(5) 0.4200(3) 0.1272(19) Uani 1 1 d . . .
O15 O 0.39811(9) 0.8359(5) 0.5727(3) 0.1285(19) Uani 1 1 d . . .
O3 O 0.28002(7) 0.9005(2) 0.30710(15) 0.0501(6) Uani 1 1 d . . .
O8 O 0.22840(7) 0.9653(3) 0.36027(17) 0.0613(7) Uani 1 1 d . . .
O7 O 0.24974(7) 0.9151(3) 0.14006(16) 0.0620(7) Uani 1 1 d . . .
O5 O 0.30603(11) 0.6527(4) 0.3863(2) 0.0996(12) Uani 1 1 d . . .
O9 O 0.19765(7) 0.7655(2) 0.23042(17) 0.0584(7) Uani 1 1 d . . .
O11 O 0.17709(7) 0.0590(2) 0.20271(18) 0.0576(7) Uani 1 1 d . . .
O10 O 0.23397(7) 0.1499(2) 0.23526(18) 0.0620(8) Uani 1 1 d . . .
O12 O 0.06188(9) 0.4332(5) 0.2142(2) 0.1117(16) Uani 1 1 d . . .
O13 O 0.12227(8) 0.4899(5) 0.0032(2) 0.1016(13) Uani 1 1 d . . .
N4 N 0.09105(8) 0.4589(3) 0.10785(19) 0.0489(8) Uani 1 1 d . . .
N3 N 0.39782(8) 1.0151(4) 0.4963(2) 0.0603(9) Uani 1 1 d . . .
N1 N 0.3419(3) 0.3189(7) 0.2346(6) 0.184(4) Uani 1 1 d . . .
C14 C 0.27537(10) 1.0318(4) 0.4959(2) 0.0504(9) Uani 1 1 d . . .
H14 H 0.2483 1.0340 0.4966 0.061 Uiso 1 1 calc R . .
C27 C 0.14382(10) 0.3140(3) 0.1646(2) 0.0524(9) Uani 1 1 d . . .
H27 H 0.1287 0.2402 0.1486 0.063 Uiso 1 1 calc R . .
C8 C 0.26441(10) 0.9455(3) 0.3638(2) 0.0457(8) Uani 1 1 d . . .
C23 C 0.18851(9) 0.5355(3) 0.2108(2) 0.0425(8) Uani 1 1 d . . .
C26 C 0.19832(10) 0.1593(3) 0.2135(2) 0.0494(9) Uani 1 1 d . . .
C22 C 0.21431(10) 0.6530(3) 0.2346(2) 0.0441(8) Uani 1 1 d . . .
C12 C 0.33995(12) 1.0752(4) 0.5583(3) 0.0630(11) Uani 1 1 d . . .
H12 H 0.3565 1.1086 0.5989 0.076 Uiso 1 1 calc R . .
C19 C 0.47924(10) 1.0033(4) 0.4995(3) 0.0622(11) Uani 1 1 d . . .
C11 C 0.35470(10) 1.0230(4) 0.4965(2) 0.0585(10) Uani 1 1 d . . .
C34 C 0.02002(10) 0.4674(5) 0.0987(3) 0.0618(11) Uani 1 1 d . . .
C24 C 0.20374(10) 0.4065(3) 0.2226(2) 0.0483(9) Uani 1 1 d . . .
H24 H 0.2293 0.3948 0.2451 0.058 Uiso 1 1 calc R . .
C30 C 0.09132(10) 0.4836(5) 0.0312(3) 0.0632(11) Uani 1 1 d . . .
C33 C 0.01863(9) 0.4931(4) 0.0224(2) 0.0438(8) Uani 1 1 d . . .
C28 C 0.12909(10) 0.4419(3) 0.1520(2) 0.0505(9) Uani 1 1 d . . .
C16 C 0.45877(12) 1.1025(6) 0.4559(3) 0.0816(15) Uani 1 1 d . . .
C25 C 0.18116(9) 0.2978(3) 0.2011(2) 0.0432(8) Uani 1 1 d . . .
C9 C 0.29085(10) 0.9834(4) 0.4324(2) 0.0517(9) Uani 1 1 d . . .
C13 C 0.29975(10) 1.0775(4) 0.5591(2) 0.0484(9) Uani 1 1 d . . .
C29 C 0.15129(10) 0.5508(3) 0.1752(2) 0.0503(9) Uani 1 1 d . . .
H29 H 0.1410 0.6358 0.1668 0.060 Uiso 1 1 calc R . .
C7 C 0.28265(11) 0.8733(4) 0.1291(2) 0.0542(9) Uani 1 1 d . . .
C15 C 0.41533(12) 1.1101(5) 0.4539(3) 0.0791(15) Uani 1 1 d . . .
C10 C 0.33127(9) 0.9802(4) 0.4333(2) 0.0525(9) Uani 1 1 d . . .
H10 H 0.3411 0.9515 0.3966 0.063 Uiso 1 1 d R . .
C36 C -0.01466(12) 0.4641(6) 0.1341(3) 0.0875(17) Uani 1 1 d . . .
H36 H -0.0102 0.4541 0.1875 0.105 Uiso 1 1 d R . .
C32 C 0.05030(11) 0.5224(7) -0.0909(3) 0.0899(18) Uani 1 1 d . . .
H32 H 0.0732 0.5297 -0.1142 0.108 Uiso 1 1 calc R . .
C31 C 0.05281(10) 0.4983(5) -0.0142(2) 0.0578(10) Uani 1 1 d . . .
C35 C 0.05827(11) 0.4550(5) 0.1464(3) 0.0651(12) Uani 1 1 d . . .
C21 C 0.41657(12) 0.9135(6) 0.5397(4) 0.0894(17) Uani 1 1 d . . .
C20 C 0.46035(12) 0.9096(5) 0.5396(3) 0.0825(15) Uani 1 1 d . . .
C18 C 0.51847(14) 1.1861(7) 0.4171(4) 0.118(3) Uani 1 1 d . . .
H18 H 0.5327 1.2642 0.4119 0.142 Uiso 1 1 d R . .
C1 C 0.3195(2) 0.4344(8) 0.2380(8) 0.194(6) Uani 1 1 d . . .
H1 H 0.2926 0.4200 0.2302 0.232 Uiso 1 1 calc R . .
C17 C 0.47820(13) 1.1918(7) 0.4155(5) 0.133(3) Uani 1 1 d . . .
H17 H 0.4651 1.2369 0.3746 0.159 Uiso 1 1 d R . .
C2 C 0.3324(3) 0.1941(13) 0.2423(9) 0.239(7) Uani 1 1 d . . .
C3 C 0.3908(3) 0.3262(15) 0.2369(10) 0.305(11) Uani 1 1 d . . .
H3A H 0.4003 0.2448 0.2173 0.457 Uiso 1 1 calc R . .
H3B H 0.4022 0.3385 0.2883 0.457 Uiso 1 1 calc R . .
H3C H 0.3979 0.3996 0.2065 0.457 Uiso 1 1 calc R . .
N2 N 0.3306(10) 0.506(2) 0.4726(15) 0.283(14) Uani 0.50 1 d P . .
C5 C 0.3130(7) 0.372(2) 0.4500(18) 0.246(15) Uani 0.50 1 d P . .
H5A H 0.2855 0.3821 0.4346 0.369 Uiso 0.50 1 calc PR . .
H5B H 0.3167 0.3121 0.4924 0.369 Uiso 0.50 1 calc PR . .
H5C H 0.3256 0.3363 0.4087 0.369 Uiso 0.50 1 calc PR . .
C4 C 0.3216(8) 0.5997(15) 0.4215(10) 0.187(10) Uani 0.50 1 d P . .
C6 C 0.3690(12) 0.464(3) 0.5318(17) 0.30(2) Uani 0.50 1 d P . .


_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
Mg2 O9 1.980(2) . ?
Mg2 O7 1.995(3) . ?
Mg2 O11 2.104(2) 1_565 ?
Mg2 O10 2.149(2) 1_565 ?
Mg2 O3 2.158(2) . ?
Mg2 O8 2.200(3) . ?
Mg2 C26 2.434(3) 1_565 ?
Mg2 C8 2.488(4) . ?
Mg2 Mg1 3.4814(15) . ?
Mg1 O6 2.032(3) . ?
Mg1 O4 2.045(3) . ?
Mg1 O5 2.052(4) . ?
Mg1 O1 2.066(3) . ?
Mg1 O2 2.073(3) . ?
Mg1 O3 2.106(3) . ?
Mg1 C4 2.842(18) . ?
O2 H2A 0.8501 . ?
O2 H2B 0.8496 . ?
O1 C1 1.087(8) . ?
O4 C22 1.230(4) . ?
O6 C7 1.259(5) . ?
O14 C15 1.206(6) . ?
O15 C21 1.198(6) . ?
O3 C8 1.274(4) . ?
O8 C8 1.248(4) . ?
O7 C7 1.240(4) . ?
O5 C4 0.941(17) . ?
O9 C22 1.265(4) . ?
O11 C26 1.246(4) . ?
O11 Mg2 2.104(2) 1_545 ?
O10 C26 1.247(4) . ?
O10 Mg2 2.149(2) 1_545 ?
O12 C35 1.216(5) . ?
O13 C30 1.223(5) . ?
N4 C35 1.380(5) . ?
N4 C30 1.383(6) . ?
N4 C28 1.458(4) . ?
N3 C15 1.391(6) . ?
N3 C21 1.392(6) . ?
N3 C11 1.483(5) . ?
N1 C2 1.307(13) . ?
N1 C1 1.398(10) . ?
N1 C3 1.676(12) . ?
C14 C9 1.385(6) . ?
C14 C13 1.403(5) . ?
C14 H14 0.9300 . ?
C27 C25 1.382(5) . ?
C27 C28 1.391(5) . ?
C27 H27 0.9300 . ?
C8 C9 1.486(5) . ?
C23 C29 1.371(5) . ?
C23 C24 1.405(5) . ?
C23 C22 1.508(4) . ?
C26 C25 1.518(4) . ?
C26 Mg2 2.434(3) 1_545 ?
C12 C11 1.361(6) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C19 C20 1.383(6) . ?
C19 C16 1.402(6) . ?
C19 C19 1.426(7) 3_676 ?
C11 C10 1.376(5) . ?
C34 C33 1.375(6) . ?
C34 C36 1.406(6) . ?
C34 C35 1.488(5) . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C30 C31 1.479(5) . ?
C33 C31 1.402(5) . ?
C33 C33 1.437(6) 3_565 ?
C28 C29 1.371(5) . ?
C16 C17 1.366(7) . ?
C16 C15 1.491(6) . ?
C9 C10 1.387(5) . ?
C13 C7 1.513(5) 4_576 ?
C29 H29 0.9300 . ?
C7 C13 1.513(5) 4_575 ?
C10 H10 0.8183 . ?
C36 C32 1.378(6) 3_565 ?
C36 H36 0.9472 . ?
C32 C31 1.376(6) . ?
C32 C36 1.378(6) 3_565 ?
C32 H32 0.9300 . ?
C21 C20 1.504(6) . ?
C20 C18 1.386(7) 3_676 ?
C18 C17 1.381(7) . ?
C18 C20 1.386(7) 3_676 ?
C18 H18 0.9345 . ?
C1 H1 0.9300 . ?
C17 H17 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
N2 C4 1.32(3) . ?
N2 C5 1.51(3) . ?
N2 C6 1.65(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Mg2 O7 95.43(13) . . ?
O9 Mg2 O11 96.96(10) . 1_565 ?
O7 Mg2 O11 102.02(13) . 1_565 ?
O9 Mg2 O10 158.34(11) . 1_565 ?
O7 Mg2 O10 92.08(13) . 1_565 ?
O11 Mg2 O10 61.56(9) 1_565 1_565 ?
O9 Mg2 O3 105.43(10) . . ?
O7 Mg2 O3 93.83(11) . . ?
O11 Mg2 O3 151.17(11) 1_565 . ?
O10 Mg2 O3 94.27(10) 1_565 . ?
O9 Mg2 O8 97.67(12) . . ?
O7 Mg2 O8 153.52(11) . . ?
O11 Mg2 O8 99.13(12) 1_565 . ?
O10 Mg2 O8 84.10(12) 1_565 . ?
O3 Mg2 O8 60.50(10) . . ?
O9 Mg2 C26 127.68(12) . 1_565 ?
O7 Mg2 C26 98.47(14) . 1_565 ?
O11 Mg2 C26 30.79(10) 1_565 1_565 ?
O10 Mg2 C26 30.77(10) 1_565 1_565 ?
O3 Mg2 C26 123.47(11) . 1_565 ?
O8 Mg2 C26 91.57(13) . 1_565 ?
O9 Mg2 C8 106.72(12) . . ?
O7 Mg2 C8 123.62(12) . . ?
O11 Mg2 C8 124.85(13) 1_565 . ?
O10 Mg2 C8 85.62(11) 1_565 . ?
O3 Mg2 C8 30.78(10) . . ?
O8 Mg2 C8 30.07(10) . . ?
C26 Mg2 C8 106.52(13) 1_565 . ?
O9 Mg2 Mg1 79.30(8) . . ?
O7 Mg2 Mg1 73.78(9) . . ?
O11 Mg2 Mg1 173.94(9) 1_565 . ?
O10 Mg2 Mg1 122.34(7) 1_565 . ?
O3 Mg2 Mg1 34.77(7) . . ?
O8 Mg2 Mg1 86.16(8) . . ?
C26 Mg2 Mg1 152.92(9) 1_565 . ?
C8 Mg2 Mg1 61.08(9) . . ?
O6 Mg1 O4 95.03(13) . . ?
O6 Mg1 O5 175.14(16) . . ?
O4 Mg1 O5 89.18(15) . . ?
O6 Mg1 O1 93.77(16) . . ?
O4 Mg1 O1 88.75(15) . . ?
O5 Mg1 O1 88.74(19) . . ?
O6 Mg1 O2 85.80(15) . . ?
O4 Mg1 O2 175.10(14) . . ?
O5 Mg1 O2 90.21(17) . . ?
O1 Mg1 O2 86.38(16) . . ?
O6 Mg1 O3 87.10(12) . . ?
O4 Mg1 O3 92.20(10) . . ?
O5 Mg1 O3 90.33(15) . . ?
O1 Mg1 O3 178.66(16) . . ?
O2 Mg1 O3 92.66(13) . . ?
O6 Mg1 C4 166.7(5) . . ?
O4 Mg1 C4 95.7(6) . . ?
O5 Mg1 C4 12.1(5) . . ?
O1 Mg1 C4 78.7(3) . . ?
O2 Mg1 C4 82.9(6) . . ?
O3 Mg1 C4 100.3(3) . . ?
O6 Mg1 Mg2 69.83(8) . . ?
O4 Mg1 Mg2 63.92(8) . . ?
O5 Mg1 Mg2 110.11(13) . . ?
O1 Mg1 Mg2 145.56(13) . . ?
O2 Mg1 Mg2 120.79(12) . . ?
O3 Mg1 Mg2 35.77(7) . . ?
C4 Mg1 Mg2 122.2(4) . . ?
Mg1 O2 H2A 125.2 . . ?
Mg1 O2 H2B 125.3 . . ?
H2A O2 H2B 109.6 . . ?
C1 O1 Mg1 140.5(5) . . ?
C22 O4 Mg1 146.0(2) . . ?
C7 O6 Mg1 135.5(3) . . ?
C8 O3 Mg1 136.3(2) . . ?
C8 O3 Mg2 89.1(2) . . ?
Mg1 O3 Mg2 109.46(11) . . ?
C8 O8 Mg2 87.9(2) . . ?
C7 O7 Mg2 129.9(3) . . ?
C4 O5 Mg1 140.6(14) . . ?
C22 O9 Mg2 124.2(2) . . ?
C26 O11 Mg2 89.40(19) . 1_545 ?
C26 O10 Mg2 87.37(19) . 1_545 ?
C35 N4 C30 125.8(3) . . ?
C35 N4 C28 117.5(3) . . ?
C30 N4 C28 116.6(3) . . ?
C15 N3 C21 126.9(3) . . ?
C15 N3 C11 117.0(3) . . ?
C21 N3 C11 116.1(3) . . ?
C2 N1 C1 130.2(9) . . ?
C2 N1 C3 107.6(9) . . ?
C1 N1 C3 121.2(8) . . ?
C9 C14 C13 121.1(3) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C25 C27 C28 119.1(3) . . ?
C25 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
O8 C8 O3 121.1(3) . . ?
O8 C8 C9 121.0(3) . . ?
O3 C8 C9 117.7(3) . . ?
O8 C8 Mg2 62.05(19) . . ?
O3 C8 Mg2 60.14(18) . . ?
C9 C8 Mg2 165.2(3) . . ?
C29 C23 C24 119.0(3) . . ?
C29 C23 C22 122.1(3) . . ?
C24 C23 C22 118.8(3) . . ?
O11 C26 O10 121.7(3) . . ?
O11 C26 C25 120.5(3) . . ?
O10 C26 C25 117.9(3) . . ?
O11 C26 Mg2 59.81(16) . 1_545 ?
O10 C26 Mg2 61.86(16) . 1_545 ?
C25 C26 Mg2 178.6(3) . 1_545 ?
O4 C22 O9 125.4(3) . . ?
O4 C22 C23 118.8(3) . . ?
O9 C22 C23 115.7(3) . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C20 C19 C16 122.1(4) . . ?
C20 C19 C19 119.1(5) . 3_676 ?
C16 C19 C19 118.7(5) . 3_676 ?
C12 C11 C10 122.7(3) . . ?
C12 C11 N3 118.8(4) . . ?
C10 C11 N3 118.5(4) . . ?
C33 C34 C36 120.3(3) . . ?
C33 C34 C35 120.7(3) . . ?
C36 C34 C35 118.8(4) . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O13 C30 N4 120.5(3) . . ?
O13 C30 C31 122.6(4) . . ?
N4 C30 C31 116.9(3) . . ?
C34 C33 C31 121.4(3) . . ?
C34 C33 C33 119.7(4) . 3_565 ?
C31 C33 C33 118.7(4) . 3_565 ?
C29 C28 C27 120.6(3) . . ?
C29 C28 N4 120.3(3) . . ?
C27 C28 N4 118.9(3) . . ?
C17 C16 C19 120.8(4) . . ?
C17 C16 C15 119.9(4) . . ?
C19 C16 C15 119.3(4) . . ?
C24 C25 C27 120.4(3) . . ?
C24 C25 C26 119.4(3) . . ?
C27 C25 C26 120.1(3) . . ?
C14 C9 C10 118.1(3) . . ?
C14 C9 C8 120.1(3) . . ?
C10 C9 C8 121.7(4) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 C7 119.4(3) . 4_576 ?
C14 C13 C7 120.8(3) . 4_576 ?
C28 C29 C23 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C23 C29 H29 119.7 . . ?
O7 C7 O6 127.3(4) . . ?
O7 C7 C13 117.3(3) . 4_575 ?
O6 C7 C13 115.3(3) . 4_575 ?
O14 C15 N3 121.3(4) . . ?
O14 C15 C16 122.3(4) . . ?
N3 C15 C16 116.3(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 119.8 . . ?
C32 C36 C34 119.6(4) 3_565 . ?
C32 C36 H36 127.1 3_565 . ?
C34 C36 H36 113.3 . . ?
C31 C32 C36 121.6(4) . 3_565 ?
C31 C32 H32 119.2 . . ?
C36 C32 H32 119.2 3_565 . ?
C32 C31 C33 119.9(3) . . ?
C32 C31 C30 120.8(3) . . ?
C33 C31 C30 119.2(4) . . ?
O12 C35 N4 119.6(3) . . ?
O12 C35 C34 124.5(4) . . ?
N4 C35 C34 115.7(4) . . ?
O15 C21 N3 120.6(4) . . ?
O15 C21 C20 124.5(5) . . ?
N3 C21 C20 114.9(4) . . ?
C19 C20 C18 120.6(4) . 3_676 ?
C19 C20 C21 120.5(4) . . ?
C18 C20 C21 118.8(5) 3_676 . ?
C17 C18 C20 120.3(5) . 3_676 ?
C17 C18 H18 119.8 . . ?
C20 C18 H18 112.8 3_676 . ?
O1 C1 N1 131.9(9) . . ?
O1 C1 H1 114.0 . . ?
N1 C1 H1 114.0 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 115.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 N2 C5 113(3) . . ?
C4 N2 C6 137(3) . . ?
C5 N2 C6 102(2) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C4 N2 159(3) . . ?
O5 C4 Mg1 27.3(10) . . ?
N2 C4 Mg1 158.5(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Mg2 Mg1 O6 106.99(14) . . . . ?
O7 Mg2 Mg1 O6 8.07(13) . . . . ?
O11 Mg2 Mg1 O6 54.7(9) 1_565 . . . ?
O10 Mg2 Mg1 O6 -73.92(15) 1_565 . . . ?
O3 Mg2 Mg1 O6 -114.68(16) . . . . ?
O8 Mg2 Mg1 O6 -154.45(12) . . . . ?
C26 Mg2 Mg1 O6 -68.5(3) 1_565 . . . ?
C8 Mg2 Mg1 O6 -136.98(14) . . . . ?
O9 Mg2 Mg1 O4 0.50(14) . . . . ?
O7 Mg2 Mg1 O4 -98.42(15) . . . . ?
O11 Mg2 Mg1 O4 -51.8(9) 1_565 . . . ?
O10 Mg2 Mg1 O4 179.59(16) 1_565 . . . ?
O3 Mg2 Mg1 O4 138.83(17) . . . . ?
O8 Mg2 Mg1 O4 99.06(13) . . . . ?
C26 Mg2 Mg1 O4 -175.0(3) 1_565 . . . ?
C8 Mg2 Mg1 O4 116.53(15) . . . . ?
O9 Mg2 Mg1 O5 -78.18(16) . . . . ?
O7 Mg2 Mg1 O5 -177.11(16) . . . . ?
O11 Mg2 Mg1 O5 -130.5(9) 1_565 . . . ?
O10 Mg2 Mg1 O5 100.90(17) 1_565 . . . ?
O3 Mg2 Mg1 O5 60.15(18) . . . . ?
O8 Mg2 Mg1 O5 20.37(15) . . . . ?
C26 Mg2 Mg1 O5 106.3(3) 1_565 . . . ?
C8 Mg2 Mg1 O5 37.85(16) . . . . ?
O9 Mg2 Mg1 O1 41.3(3) . . . . ?
O7 Mg2 Mg1 O1 -57.6(3) . . . . ?
O11 Mg2 Mg1 O1 -11.0(10) 1_565 . . . ?
O10 Mg2 Mg1 O1 -139.6(3) 1_565 . . . ?
O3 Mg2 Mg1 O1 179.6(3) . . . . ?
O8 Mg2 Mg1 O1 139.9(3) . . . . ?
C26 Mg2 Mg1 O1 -134.2(3) 1_565 . . . ?
C8 Mg2 Mg1 O1 157.3(3) . . . . ?
O9 Mg2 Mg1 O2 178.95(17) . . . . ?
O7 Mg2 Mg1 O2 80.03(17) . . . . ?
O11 Mg2 Mg1 O2 126.7(9) 1_565 . . . ?
O10 Mg2 Mg1 O2 -1.96(19) 1_565 . . . ?
O3 Mg2 Mg1 O2 -42.72(19) . . . . ?
O8 Mg2 Mg1 O2 -82.49(17) . . . . ?
C26 Mg2 Mg1 O2 3.4(3) 1_565 . . . ?
C8 Mg2 Mg1 O2 -65.02(17) . . . . ?
O9 Mg2 Mg1 O3 -138.32(16) . . . . ?
O7 Mg2 Mg1 O3 122.75(16) . . . . ?
O11 Mg2 Mg1 O3 169.4(9) 1_565 . . . ?
O10 Mg2 Mg1 O3 40.76(17) 1_565 . . . ?
O8 Mg2 Mg1 O3 -39.77(14) . . . . ?
C26 Mg2 Mg1 O3 46.2(3) 1_565 . . . ?
C8 Mg2 Mg1 O3 -22.30(15) . . . . ?
O9 Mg2 Mg1 C4 -79.2(6) . . . . ?
O7 Mg2 Mg1 C4 -178.1(6) . . . . ?
O11 Mg2 Mg1 C4 -131.5(10) 1_565 . . . ?
O10 Mg2 Mg1 C4 99.9(6) 1_565 . . . ?
O3 Mg2 Mg1 C4 59.1(6) . . . . ?
O8 Mg2 Mg1 C4 19.4(6) . . . . ?
C26 Mg2 Mg1 C4 105.3(6) 1_565 . . . ?
C8 Mg2 Mg1 C4 36.8(6) . . . . ?
O6 Mg1 O1 C1 -107.5(13) . . . . ?
O4 Mg1 O1 C1 -12.6(13) . . . . ?
O5 Mg1 O1 C1 76.6(13) . . . . ?
O2 Mg1 O1 C1 166.9(13) . . . . ?
O3 Mg1 O1 C1 123(7) . . . . ?
C4 Mg1 O1 C1 83.5(14) . . . . ?
Mg2 Mg1 O1 C1 -48.5(14) . . . . ?
O6 Mg1 O4 C22 -57.2(5) . . . . ?
O5 Mg1 O4 C22 120.3(5) . . . . ?
O1 Mg1 O4 C22 -150.9(5) . . . . ?
O2 Mg1 O4 C22 -156.8(18) . . . . ?
O3 Mg1 O4 C22 30.0(5) . . . . ?
C4 Mg1 O4 C22 130.6(6) . . . . ?
Mg2 Mg1 O4 C22 7.4(5) . . . . ?
O4 Mg1 O6 C7 57.6(4) . . . . ?
O5 Mg1 O6 C7 -92.4(18) . . . . ?
O1 Mg1 O6 C7 146.7(4) . . . . ?
O2 Mg1 O6 C7 -127.2(4) . . . . ?
O3 Mg1 O6 C7 -34.3(4) . . . . ?
C4 Mg1 O6 C7 -158.8(16) . . . . ?
Mg2 Mg1 O6 C7 -2.2(4) . . . . ?
O6 Mg1 O3 C8 168.8(3) . . . . ?
O4 Mg1 O3 C8 73.9(3) . . . . ?
O5 Mg1 O3 C8 -15.3(3) . . . . ?
O1 Mg1 O3 C8 -61(7) . . . . ?
O2 Mg1 O3 C8 -105.5(3) . . . . ?
C4 Mg1 O3 C8 -22.3(6) . . . . ?
Mg2 Mg1 O3 C8 110.2(3) . . . . ?
O6 Mg1 O3 Mg2 58.65(13) . . . . ?
O4 Mg1 O3 Mg2 -36.28(15) . . . . ?
O5 Mg1 O3 Mg2 -125.47(15) . . . . ?
O1 Mg1 O3 Mg2 -171(46) . . . . ?
O2 Mg1 O3 Mg2 144.31(16) . . . . ?
C4 Mg1 O3 Mg2 -132.4(6) . . . . ?
O9 Mg2 O3 C8 -96.9(2) . . . . ?
O7 Mg2 O3 C8 166.4(2) . . . . ?
O11 Mg2 O3 C8 42.8(3) 1_565 . . . ?
O10 Mg2 O3 C8 74.0(2) 1_565 . . . ?
O8 Mg2 O3 C8 -6.71(19) . . . . ?
C26 Mg2 O3 C8 63.6(2) 1_565 . . . ?
Mg1 Mg2 O3 C8 -139.5(2) . . . . ?
O9 Mg2 O3 Mg1 42.67(16) . . . . ?
O7 Mg2 O3 Mg1 -54.04(14) . . . . ?
O11 Mg2 O3 Mg1 -177.7(2) 1_565 . . . ?
O10 Mg2 O3 Mg1 -146.42(13) 1_565 . . . ?
O8 Mg2 O3 Mg1 132.83(16) . . . . ?
C26 Mg2 O3 Mg1 -156.82(14) 1_565 . . . ?
C8 Mg2 O3 Mg1 139.5(2) . . . . ?
O9 Mg2 O8 C8 110.3(2) . . . . ?
O7 Mg2 O8 C8 -8.7(4) . . . . ?
O11 Mg2 O8 C8 -151.4(2) 1_565 . . . ?
O10 Mg2 O8 C8 -91.5(2) 1_565 . . . ?
O3 Mg2 O8 C8 6.85(19) . . . . ?
C26 Mg2 O8 C8 -121.3(2) 1_565 . . . ?
Mg1 Mg2 O8 C8 31.6(2) . . . . ?
O9 Mg2 O7 C7 -96.2(4) . . . . ?
O11 Mg2 O7 C7 165.5(3) 1_565 . . . ?
O10 Mg2 O7 C7 104.2(3) 1_565 . . . ?
O3 Mg2 O7 C7 9.8(4) . . . . ?
O8 Mg2 O7 C7 23.3(5) . . . . ?
C26 Mg2 O7 C7 134.4(3) 1_565 . . . ?
C8 Mg2 O7 C7 18.1(4) . . . . ?
Mg1 Mg2 O7 C7 -19.0(3) . . . . ?
O6 Mg1 O5 C4 -88(3) . . . . ?
O4 Mg1 O5 C4 122(2) . . . . ?
O1 Mg1 O5 C4 34(2) . . . . ?
O2 Mg1 O5 C4 -53(2) . . . . ?
O3 Mg1 O5 C4 -145(2) . . . . ?
Mg2 Mg1 O5 C4 -176(2) . . . . ?
O7 Mg2 O9 C22 66.3(3) . . . . ?
O11 Mg2 O9 C22 169.1(3) 1_565 . . . ?
O10 Mg2 O9 C22 176.1(3) 1_565 . . . ?
O3 Mg2 O9 C22 -29.2(3) . . . . ?
O8 Mg2 O9 C22 -90.6(3) . . . . ?
C26 Mg2 O9 C22 171.4(3) 1_565 . . . ?
C8 Mg2 O9 C22 -61.2(3) . . . . ?
Mg1 Mg2 O9 C22 -6.0(3) . . . . ?
Mg2 O8 C8 O3 -11.9(3) . . . . ?
Mg2 O8 C8 C9 163.4(3) . . . . ?
Mg1 O3 C8 O8 -105.7(4) . . . . ?
Mg2 O3 C8 O8 12.1(3) . . . . ?
Mg1 O3 C8 C9 78.9(4) . . . . ?
Mg2 O3 C8 C9 -163.3(3) . . . . ?
Mg1 O3 C8 Mg2 -117.7(3) . . . . ?
O9 Mg2 C8 O8 -76.1(2) . . . . ?
O7 Mg2 C8 O8 175.4(2) . . . . ?
O11 Mg2 C8 O8 35.2(2) 1_565 . . . ?
O10 Mg2 C8 O8 85.8(2) 1_565 . . . ?
O3 Mg2 C8 O8 -168.3(3) . . . . ?
C26 Mg2 C8 O8 62.9(2) 1_565 . . . ?
Mg1 Mg2 C8 O8 -143.3(2) . . . . ?
O9 Mg2 C8 O3 92.2(2) . . . . ?
O7 Mg2 C8 O3 -16.3(2) . . . . ?
O11 Mg2 C8 O3 -156.48(18) 1_565 . . . ?
O10 Mg2 C8 O3 -105.9(2) 1_565 . . . ?
O8 Mg2 C8 O3 168.3(3) . . . . ?
C26 Mg2 C8 O3 -128.8(2) 1_565 . . . ?
Mg1 Mg2 C8 O3 25.01(16) . . . . ?
O9 Mg2 C8 C9 178.0(10) . . . . ?
O7 Mg2 C8 C9 69.4(11) . . . . ?
O11 Mg2 C8 C9 -70.7(11) 1_565 . . . ?
O10 Mg2 C8 C9 -20.1(11) 1_565 . . . ?
O3 Mg2 C8 C9 85.8(11) . . . . ?
O8 Mg2 C8 C9 -105.9(11) . . . . ?
C26 Mg2 C8 C9 -43.0(11) 1_565 . . . ?
Mg1 Mg2 C8 C9 110.8(11) . . . . ?
Mg2 O11 C26 O10 1.0(4) 1_545 . . . ?
Mg2 O11 C26 C25 -178.4(3) 1_545 . . . ?
Mg2 O10 C26 O11 -1.0(4) 1_545 . . . ?
Mg2 O10 C26 C25 178.4(3) 1_545 . . . ?
Mg1 O4 C22 O9 -15.0(8) . . . . ?
Mg1 O4 C22 C23 163.8(4) . . . . ?
Mg2 O9 C22 O4 12.4(6) . . . . ?
Mg2 O9 C22 C23 -166.5(2) . . . . ?
C29 C23 C22 O4 -168.6(4) . . . . ?
C24 C23 C22 O4 8.7(5) . . . . ?
C29 C23 C22 O9 10.3(5) . . . . ?
C24 C23 C22 O9 -172.4(3) . . . . ?
C13 C12 C11 C10 4.1(7) . . . . ?
C13 C12 C11 N3 -177.6(4) . . . . ?
C15 N3 C11 C12 -102.8(5) . . . . ?
C21 N3 C11 C12 76.5(6) . . . . ?
C15 N3 C11 C10 75.6(6) . . . . ?
C21 N3 C11 C10 -105.1(5) . . . . ?
C29 C23 C24 C25 -2.1(6) . . . . ?
C22 C23 C24 C25 -179.5(3) . . . . ?
C35 N4 C30 O13 177.2(5) . . . . ?
C28 N4 C30 O13 0.3(6) . . . . ?
C35 N4 C30 C31 -4.3(6) . . . . ?
C28 N4 C30 C31 178.8(3) . . . . ?
C36 C34 C33 C31 179.4(5) . . . . ?
C35 C34 C33 C31 4.9(7) . . . . ?
C36 C34 C33 C33 -4.5(7) . . . 3_565 ?
C35 C34 C33 C33 -178.9(4) . . . 3_565 ?
C25 C27 C28 C29 0.2(6) . . . . ?
C25 C27 C28 N4 174.9(4) . . . . ?
C35 N4 C28 C29 -97.3(5) . . . . ?
C30 N4 C28 C29 79.8(5) . . . . ?
C35 N4 C28 C27 88.0(5) . . . . ?
C30 N4 C28 C27 -94.9(5) . . . . ?
C20 C19 C16 C17 -178.5(6) . . . . ?
C19 C19 C16 C17 -0.5(10) 3_676 . . . ?
C20 C19 C16 C15 1.6(8) . . . . ?
C19 C19 C16 C15 179.7(5) 3_676 . . . ?
C23 C24 C25 C27 2.8(6) . . . . ?
C23 C24 C25 C26 179.3(3) . . . . ?
C28 C27 C25 C24 -1.8(6) . . . . ?
C28 C27 C25 C26 -178.3(4) . . . . ?
O11 C26 C25 C24 171.6(4) . . . . ?
O10 C26 C25 C24 -7.9(6) . . . . ?
Mg2 C26 C25 C24 70(10) 1_545 . . . ?
O11 C26 C25 C27 -12.0(6) . . . . ?
O10 C26 C25 C27 168.6(4) . . . . ?
Mg2 C26 C25 C27 -113(10) 1_545 . . . ?
C13 C14 C9 C10 0.6(6) . . . . ?
C13 C14 C9 C8 -175.2(3) . . . . ?
O8 C8 C9 C14 5.2(5) . . . . ?
O3 C8 C9 C14 -179.4(3) . . . . ?
Mg2 C8 C9 C14 102.9(11) . . . . ?
O8 C8 C9 C10 -170.4(4) . . . . ?
O3 C8 C9 C10 5.0(5) . . . . ?
Mg2 C8 C9 C10 -72.7(11) . . . . ?
C11 C12 C13 C14 -2.6(6) . . . . ?
C11 C12 C13 C7 176.0(4) . . . 4_576 ?
C9 C14 C13 C12 0.4(6) . . . . ?
C9 C14 C13 C7 -178.3(3) . . . 4_576 ?
C27 C28 C29 C23 0.5(7) . . . . ?
N4 C28 C29 C23 -174.1(4) . . . . ?
C24 C23 C29 C28 0.4(6) . . . . ?
C22 C23 C29 C28 177.8(4) . . . . ?
Mg2 O7 C7 O6 26.3(6) . . . . ?
Mg2 O7 C7 C13 -152.9(3) . . . 4_575 ?
Mg1 O6 C7 O7 -11.0(7) . . . . ?
Mg1 O6 C7 C13 168.2(3) . . . 4_575 ?
C21 N3 C15 O14 -177.8(6) . . . . ?
C11 N3 C15 O14 1.4(8) . . . . ?
C21 N3 C15 C16 -0.6(8) . . . . ?
C11 N3 C15 C16 178.6(4) . . . . ?
C17 C16 C15 O14 -3.0(10) . . . . ?
C19 C16 C15 O14 176.8(6) . . . . ?
C17 C16 C15 N3 179.8(6) . . . . ?
C19 C16 C15 N3 -0.4(8) . . . . ?
C12 C11 C10 C9 -3.2(7) . . . . ?
N3 C11 C10 C9 178.5(4) . . . . ?
C14 C9 C10 C11 0.8(6) . . . . ?
C8 C9 C10 C11 176.5(4) . . . . ?
C33 C34 C36 C32 4.4(8) . . . 3_565 ?
C35 C34 C36 C32 178.9(5) . . . 3_565 ?
C36 C32 C31 C33 -2.9(9) 3_565 . . . ?
C36 C32 C31 C30 179.8(5) 3_565 . . . ?
C34 C33 C31 C32 179.1(5) . . . . ?
C33 C33 C31 C32 2.9(7) 3_565 . . . ?
C34 C33 C31 C30 -3.6(6) . . . . ?
C33 C33 C31 C30 -179.8(4) 3_565 . . . ?
O13 C30 C31 C32 -1.3(8) . . . . ?
N4 C30 C31 C32 -179.7(5) . . . . ?
O13 C30 C31 C33 -178.5(5) . . . . ?
N4 C30 C31 C33 3.1(6) . . . . ?
C30 N4 C35 O12 -179.4(5) . . . . ?
C28 N4 C35 O12 -2.6(6) . . . . ?
C30 N4 C35 C34 5.5(6) . . . . ?
C28 N4 C35 C34 -177.7(3) . . . . ?
C33 C34 C35 O12 179.6(5) . . . . ?
C36 C34 C35 O12 5.1(8) . . . . ?
C33 C34 C35 N4 -5.6(6) . . . . ?
C36 C34 C35 N4 179.9(4) . . . . ?
C15 N3 C21 O15 -178.5(6) . . . . ?
C11 N3 C21 O15 2.2(8) . . . . ?
C15 N3 C21 C20 0.4(8) . . . . ?
C11 N3 C21 C20 -178.9(4) . . . . ?
C16 C19 C20 C18 -179.2(6) . . . 3_676 ?
C19 C19 C20 C18 2.7(10) 3_676 . . 3_676 ?
C16 C19 C20 C21 -1.9(8) . . . . ?
C19 C19 C20 C21 -179.9(6) 3_676 . . . ?
O15 C21 C20 C19 179.7(6) . . . . ?
N3 C21 C20 C19 0.9(8) . . . . ?
O15 C21 C20 C18 -2.9(10) . . . 3_676 ?
N3 C21 C20 C18 178.3(6) . . . 3_676 ?
Mg1 O1 C1 N1 -164.3(8) . . . . ?
C2 N1 C1 O1 159.7(16) . . . . ?
C3 N1 C1 O1 -7(2) . . . . ?
C19 C16 C17 C18 -0.1(12) . . . . ?
C15 C16 C17 C18 179.7(7) . . . . ?
C20 C18 C17 C16 -0.7(13) 3_676 . . . ?
Mg1 O5 C4 N2 -128(6) . . . . ?
C5 N2 C4 O5 48(7) . . . . ?
C6 N2 C4 O5 -169(5) . . . . ?
C5 N2 C4 Mg1 -33(8) . . . . ?
C6 N2 C4 Mg1 110(6) . . . . ?
O6 Mg1 C4 O5 158.4(12) . . . . ?
O4 Mg1 C4 O5 -58(2) . . . . ?
O1 Mg1 C4 O5 -146(2) . . . . ?
O2 Mg1 C4 O5 127(2) . . . . ?
O3 Mg1 C4 O5 35(2) . . . . ?
Mg2 Mg1 C4 O5 5(3) . . . . ?
O6 Mg1 C4 N2 -73(7) . . . . ?
O4 Mg1 C4 N2 71(6) . . . . ?
O5 Mg1 C4 N2 129(8) . . . . ?
O1 Mg1 C4 N2 -17(6) . . . . ?
O2 Mg1 C4 N2 -105(6) . . . . ?
O3 Mg1 C4 N2 164(6) . . . . ?
Mg2 Mg1 C4 N2 133(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
