# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039909'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H62 Mg2 N4 O4 P2, 2(C6 H6)'
_chemical_formula_sum            'C64 H74 Mg2 N4 O4 P2'
_chemical_formula_weight         1073.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.9041(7)
_cell_length_b                   11.0920(5)
_cell_length_c                   12.5151(8)
_cell_angle_alpha                97.586(5)
_cell_angle_beta                 91.018(5)
_cell_angle_gamma                110.470(4)
_cell_volume                     1402.33(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    27333
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.153
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.128
0 1 0 0.192
1 0 0 0.124
-1 0 0 0.093
0 0 1 0.124
0 0 -1 0.101
0 1 -1 0.181
1 -1 0 0.157
-1 1 0 0.178


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27272
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6421
_reflns_number_gt                5404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0402P)²+1.0720P] 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         6421
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1100
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
P1 P 0.66016(4) 0.42501(4) 0.13177(3) 0.01803(10) Uani 1 1 d . . .
Mg1 Mg 0.40705(5) 0.44589(5) 0.09364(4) 0.01686(12) Uani 1 1 d . . .
O1 O 0.41459(11) 0.56227(11) 0.24057(9) 0.0218(2) Uani 1 1 d . . .
N2 N 0.50252(13) 0.33073(13) 0.14625(10) 0.0189(3) Uani 1 1 d . . .
N1 N 0.62725(13) 0.54368(12) 0.07328(10) 0.0176(3) Uani 1 1 d . . .
O2 O 0.20629(11) 0.34217(12) 0.11742(10) 0.0253(3) Uani 1 1 d . . .
C1 C 0.71118(15) 0.33235(15) 0.01888(13) 0.0197(3) Uani 1 1 d . . .
C7 C 0.68369(15) 0.67180(15) 0.13118(12) 0.0185(3) Uani 1 1 d . . .
C13 C 0.47950(16) 0.24256(15) 0.21882(12) 0.0198(3) Uani 1 1 d . . .
C6 C 0.82597(16) 0.39416(17) -0.03050(13) 0.0236(3) Uani 1 1 d . . .
H6 H 0.8673 0.4839 -0.0146 0.028 Uiso 1 1 d R . .
C18 C 0.35300(17) 0.18920(16) 0.25531(14) 0.0238(3) Uani 1 1 d . . .
H18 H 0.2859 0.2134 0.2293 0.029 Uiso 1 1 d R . .
C5 C 0.87916(17) 0.32319(19) -0.10299(14) 0.0285(4) Uani 1 1 d . . .
H5 H 0.9553 0.3656 -0.1354 0.034 Uiso 1 1 d R . .
C2 C 0.65255(16) 0.19734(16) -0.00607(14) 0.0238(3) Uani 1 1 d . . .
H2 H 0.5768 0.1542 0.0265 0.029 Uiso 1 1 d R . .
C16 C 0.4222(2) 0.06345(17) 0.37015(14) 0.0313(4) Uani 1 1 d . . .
H16 H 0.4037 0.0056 0.4202 0.038 Uiso 1 1 d R . .
C12 C 0.79190(16) 0.71458(16) 0.20733(13) 0.0239(3) Uani 1 1 d . . .
H12 H 0.8318 0.6568 0.2230 0.029 Uiso 1 1 d R . .
C17 C 0.32544(19) 0.10159(17) 0.32874(14) 0.0287(4) Uani 1 1 d . . .
H17 H 0.2406 0.0680 0.3507 0.034 Uiso 1 1 d R . .
C3 C 0.70554(18) 0.12619(17) -0.07911(15) 0.0294(4) Uani 1 1 d . . .
H3 H 0.6648 0.0364 -0.0956 0.035 Uiso 1 1 d R . .
C21 C 0.4671(2) 0.74666(19) 0.37270(16) 0.0373(4) Uani 1 1 d . . .
H21A H 0.4284 0.8017 0.4157 0.045 Uiso 1 1 d R . .
H21B H 0.5556 0.7987 0.3584 0.045 Uiso 1 1 d R . .
C22 C 0.38525(18) 0.68038(17) 0.26973(14) 0.0276(4) Uani 1 1 d . . .
H22A H 0.2927 0.6597 0.2807 0.033 Uiso 1 1 d R . .
H22B H 0.4087 0.7355 0.2137 0.033 Uiso 1 1 d R . .
C19 C 0.47804(19) 0.53764(18) 0.33510(13) 0.0270(4) Uani 1 1 d . . .
H19A H 0.5695 0.5512 0.3243 0.032 Uiso 1 1 d R . .
H19B H 0.4344 0.4490 0.3486 0.032 Uiso 1 1 d R . .
C8 C 0.62978(16) 0.76457(16) 0.11035(13) 0.0229(3) Uani 1 1 d . . .
H8 H 0.5583 0.7399 0.0602 0.028 Uiso 1 1 d R . .
C4 C 0.81902(19) 0.18938(19) -0.12731(15) 0.0313(4) Uani 1 1 d . . .
H4 H 0.8550 0.1421 -0.1758 0.038 Uiso 1 1 d R . .
C20 C 0.4664(2) 0.63354(19) 0.42828(15) 0.0343(4) Uani 1 1 d . . .
H20A H 0.5399 0.6586 0.4816 0.041 Uiso 1 1 d R . .
H20B H 0.3852 0.5982 0.4629 0.041 Uiso 1 1 d R . .
C14 C 0.57613(18) 0.20038(17) 0.26127(14) 0.0267(4) Uani 1 1 d . . .
H14 H 0.6611 0.2319 0.2393 0.032 Uiso 1 1 d R . .
C9 C 0.67951(18) 0.89198(17) 0.16212(14) 0.0280(4) Uani 1 1 d . . .
H9 H 0.6421 0.9514 0.1456 0.034 Uiso 1 1 d R . .
C11 C 0.84034(18) 0.84200(17) 0.25940(14) 0.0298(4) Uani 1 1 d . . .
H11 H 0.9118 0.8679 0.3098 0.036 Uiso 1 1 d R . .
C15 C 0.5466(2) 0.11326(19) 0.33551(15) 0.0323(4) Uani 1 1 d . . .
H15 H 0.6124 0.0878 0.3623 0.039 Uiso 1 1 d R . .
C10 C 0.78474(18) 0.93161(17) 0.23798(14) 0.0298(4) Uani 1 1 d . . .
H10 H 0.8174 1.0165 0.2741 0.036 Uiso 1 1 d R . .
C26 C 0.13165(18) 0.37309(19) 0.20511(16) 0.0324(4) Uani 1 1 d . . .
H26A H 0.1312 0.4606 0.2065 0.039 Uiso 1 1 d R . .
H26B H 0.1693 0.3671 0.2741 0.039 Uiso 1 1 d R . .
C23 C 0.12749(19) 0.2180(2) 0.05459(16) 0.0403(5) Uani 1 1 d . . .
H23A H 0.1795 0.1632 0.0396 0.048 Uiso 1 1 d R . .
H23B H 0.0933 0.2308 -0.0134 0.048 Uiso 1 1 d R . .
C25 C -0.00630(19) 0.2742(2) 0.18230(18) 0.0414(5) Uani 1 1 d . . .
H25A H -0.0598 0.3042 0.1373 0.050 Uiso 1 1 d R . .
H25B H -0.0483 0.2553 0.2489 0.050 Uiso 1 1 d R . .
C24 C 0.0170(2) 0.1568(2) 0.12377(17) 0.0431(5) Uani 1 1 d . . .
H24A H -0.0606 0.0988 0.0799 0.052 Uiso 1 1 d R . .
H24B H 0.0428 0.1091 0.1740 0.052 Uiso 1 1 d R . .
C28 C 0.0331(3) 0.1780(3) 0.4604(2) 0.0573(7) Uani 1 1 d . . .
H28 H 0.0450 0.1113 0.4134 0.069 Uiso 1 1 d R . .
C27 C -0.0859(3) 0.1604(4) 0.4984(2) 0.0696(8) Uani 1 1 d . . .
H27 H -0.1548 0.0817 0.4787 0.084 Uiso 1 1 d R . .
C29 C 0.1359(3) 0.2911(3) 0.4894(2) 0.0570(7) Uani 1 1 d . . .
H29 H 0.2176 0.3002 0.4635 0.068 Uiso 1 1 d R . .
C30 C 0.1207(3) 0.3928(3) 0.5560(2) 0.0686(8) Uani 1 1 d . . .
H30 H 0.1907 0.4708 0.5752 0.082 Uiso 1 1 d R . .
C31 C -0.0027(4) 0.3748(4) 0.5947(3) 0.0954(12) Uani 1 1 d . . .
H31 H -0.0166 0.4421 0.6394 0.114 Uiso 1 1 d R . .
C32 C -0.1033(4) 0.2578(5) 0.5651(3) 0.1015(14) Uani 1 1 d . . .
H32 H -0.1851 0.2451 0.5921 0.122 Uiso 1 1 d 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
P1 N2 1.6985(14) . ?
P1 N1 1.7242(13) . ?
P1 C1 1.8456(16) . ?
P1 Mg1 2.8859(7) . ?
Mg1 N2 2.0680(14) . ?
Mg1 O1 2.0852(12) . ?
Mg1 O2 2.1345(12) . ?
Mg1 N1 2.1409(14) 2_665 ?
Mg1 N1 2.2978(14) . ?
Mg1 Mg1 3.2020(10) 2_665 ?
O1 C22 1.4571(19) . ?
O1 C19 1.4633(19) . ?
N2 C13 1.384(2) . ?
N1 C7 1.4227(19) . ?
N1 Mg1 2.1408(14) 2_665 ?
O2 C26 1.453(2) . ?
O2 C23 1.455(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.399(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.405(2) . ?
C13 C18 1.409(2) . ?
C13 C14 1.415(2) . ?
C6 C5 1.389(2) . ?
C6 H6 0.9300 . ?
C18 C17 1.386(2) . ?
C18 H18 0.9300 . ?
C5 C4 1.385(3) . ?
C5 H5 0.9300 . ?
C2 C3 1.393(2) . ?
C2 H2 0.9301 . ?
C16 C15 1.376(3) . ?
C16 C17 1.383(3) . ?
C16 H16 0.9301 . ?
C12 C11 1.387(2) . ?
C12 H12 0.9300 . ?
C17 H17 0.9299 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9299 . ?
C21 C22 1.499(3) . ?
C21 C20 1.511(3) . ?
C21 H21A 0.9701 . ?
C21 H21B 0.9699 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9699 . ?
C19 C20 1.510(2) . ?
C19 H19A 0.9699 . ?
C19 H19B 0.9700 . ?
C8 C9 1.386(2) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C14 C15 1.390(2) . ?
C14 H14 0.9300 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9300 . ?
C11 C10 1.383(3) . ?
C11 H11 0.9299 . ?
C15 H15 0.9301 . ?
C10 H10 0.9300 . ?
C26 C25 1.515(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C23 C24 1.511(3) . ?
C23 H23A 0.9701 . ?
C23 H23B 0.9700 . ?
C25 C24 1.511(3) . ?
C25 H25A 0.9701 . ?
C25 H25B 0.9701 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C28 C27 1.348(4) . ?
C28 C29 1.358(4) . ?
C28 H28 0.9301 . ?
C27 C32 1.346(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.372(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(6) . ?
C31 H31 0.9301 . ?
C32 H32 0.9299 . ?

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
N2 P1 N1 97.57(6) . . ?
N2 P1 C1 104.16(7) . . ?
N1 P1 C1 103.80(7) . . ?
N2 P1 Mg1 44.96(5) . . ?
N1 P1 Mg1 52.77(5) . . ?
C1 P1 Mg1 114.66(5) . . ?
N2 Mg1 O1 98.30(5) . . ?
N2 Mg1 O2 103.12(5) . . ?
O1 Mg1 O2 87.39(5) . . ?
N2 Mg1 N1 123.46(5) . 2_665 ?
O1 Mg1 N1 136.05(5) . 2_665 ?
O2 Mg1 N1 95.01(5) . 2_665 ?
N2 Mg1 N1 72.06(5) . . ?
O1 Mg1 N1 93.40(5) . . ?
O2 Mg1 N1 175.19(5) . . ?
N1 Mg1 N1 87.73(5) 2_665 . ?
N2 Mg1 P1 35.48(4) . . ?
O1 Mg1 P1 95.24(4) . . ?
O2 Mg1 P1 138.52(4) . . ?
N1 Mg1 P1 110.50(4) 2_665 . ?
N1 Mg1 P1 36.69(3) . . ?
N2 Mg1 Mg1 98.49(4) . 2_665 ?
O1 Mg1 Mg1 121.59(4) . 2_665 ?
O2 Mg1 Mg1 140.67(4) . 2_665 ?
N1 Mg1 Mg1 45.81(4) 2_665 2_665 ?
N1 Mg1 Mg1 41.92(3) . 2_665 ?
P1 Mg1 Mg1 70.04(2) . 2_665 ?
C22 O1 C19 108.71(12) . . ?
C22 O1 Mg1 133.01(10) . . ?
C19 O1 Mg1 117.65(9) . . ?
C13 N2 P1 118.36(11) . . ?
C13 N2 Mg1 135.86(11) . . ?
P1 N2 Mg1 99.56(6) . . ?
C7 N1 P1 115.04(10) . . ?
C7 N1 Mg1 109.37(9) . 2_665 ?
P1 N1 Mg1 129.71(7) . 2_665 ?
C7 N1 Mg1 113.89(9) . . ?
P1 N1 Mg1 90.55(6) . . ?
Mg1 N1 Mg1 92.27(5) 2_665 . ?
C26 O2 C23 108.89(13) . . ?
C26 O2 Mg1 126.59(11) . . ?
C23 O2 Mg1 124.08(11) . . ?
C2 C1 C6 118.07(14) . . ?
C2 C1 P1 121.64(12) . . ?
C6 C1 P1 119.27(12) . . ?
C8 C7 C12 116.52(15) . . ?
C8 C7 N1 118.26(14) . . ?
C12 C7 N1 125.22(14) . . ?
N2 C13 C18 119.86(14) . . ?
N2 C13 C14 124.35(15) . . ?
C18 C13 C14 115.79(14) . . ?
C5 C6 C1 120.87(16) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.7 . . ?
C17 C18 C13 121.98(16) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C4 C5 C6 120.21(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 120.0 . . ?
C3 C2 C1 121.08(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.5 . . ?
C15 C16 C17 118.36(16) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C11 C12 C7 120.96(16) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.6 . . ?
C16 C17 C18 121.02(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.6 . . ?
C4 C3 C2 119.89(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.1 . . ?
C22 C21 C20 102.65(15) . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21B 111.3 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.2 . . ?
O1 C22 C21 104.97(14) . . ?
O1 C22 H22A 110.9 . . ?
C21 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C21 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
O1 C19 C20 105.66(14) . . ?
O1 C19 H19A 110.6 . . ?
C20 C19 H19A 110.5 . . ?
O1 C19 H19B 110.6 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C9 C8 C7 122.12(16) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C3 C4 C5 119.87(16) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.0 . . ?
C19 C20 C21 102.10(15) . . ?
C19 C20 H20A 111.4 . . ?
C21 C20 H20A 111.5 . . ?
C19 C20 H20B 111.3 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 109.2 . . ?
C15 C14 C13 121.29(17) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.3 . . ?
C10 C9 C8 120.46(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C11 C12 121.42(17) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.4 . . ?
C16 C15 C14 121.55(17) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C9 C10 C11 118.50(16) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.7 . . ?
O2 C26 C25 105.82(16) . . ?
O2 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O2 C26 H26B 110.7 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.7 . . ?
O2 C23 C24 105.53(16) . . ?
O2 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
O2 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C24 C25 C26 102.47(16) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.5 . . ?
C24 C25 H25B 111.2 . . ?
C26 C25 H25B 111.1 . . ?
H25A C25 H25B 109.2 . . ?
C23 C24 C25 102.17(17) . . ?
C23 C24 H24A 111.4 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.4 . . ?
H24A C24 H24B 109.2 . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C32 C27 C28 119.1(3) . . ?
C32 C27 H27 120.7 . . ?
C28 C27 H27 120.2 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 117.8(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.2 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.0 . . ?
C27 C32 C31 121.5(3) . . ?
C27 C32 H32 119.0 . . ?
C31 C32 H32 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039910'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H64 Mg N4 P2'
_chemical_formula_sum            'C44 H64 Mg N4 P2'
_chemical_formula_weight         735.24

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'
P P 0.1023 0.0942 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.4730(8)
_cell_length_b                   10.8549(8)
_cell_length_c                   19.6561(15)
_cell_angle_alpha                91.260(7)
_cell_angle_beta                 103.789(6)
_cell_angle_gamma                100.707(7)
_cell_volume                     2127.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    34802
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.151
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.267
0 0 1 0.249
0 -1 1 0.051
0 1 -1 0.096
-1 0 0 0.114
1 0 -1 0.168
1 0 1 0.243
0 1 1 0.244
0 -1 -1 0.236


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34767
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9639
_reflns_number_gt                8002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0278P)²+1.2903P] 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         9639
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
P2 P 0.99012(4) -0.22622(4) 0.22022(2) 0.02086(9) Uani 1 1 d . . .
P1 P 0.45428(4) -0.27175(4) 0.22630(2) 0.01921(9) Uani 1 1 d . . .
Mg1 Mg 0.71564(5) -0.26545(5) 0.21168(2) 0.01769(11) Uani 1 1 d . . .
N2 N 0.50498(12) -0.32121(11) 0.14795(6) 0.0180(2) Uani 1 1 d . . .
N1 N 0.60109(12) -0.27868(12) 0.28054(6) 0.0196(2) Uani 1 1 d . . .
N3 N 0.87747(12) -0.13251(11) 0.20933(6) 0.0192(2) Uani 1 1 d . . .
C21 C 0.44622(15) -0.26527(14) 0.08179(8) 0.0231(3) Uani 1 1 d . . .
H21A H 0.4800 -0.1752 0.0869 0.028 Uiso 1 1 d R . .
H21B H 0.3497 -0.2792 0.0750 0.028 Uiso 1 1 d R . .
C30 C 0.88062(14) 0.02475(14) 0.12047(8) 0.0222(3) Uani 1 1 d . . .
C1 C 0.45682(15) -0.10708(14) 0.20398(8) 0.0225(3) Uani 1 1 d . . .
N4 N 0.86230(12) -0.37030(12) 0.19087(7) 0.0212(3) Uani 1 1 d . . .
C29 C 0.92139(14) -0.00796(14) 0.19055(8) 0.0205(3) Uani 1 1 d . . .
C43 C 0.83824(16) -0.38906(15) 0.11300(8) 0.0257(3) Uani 1 1 d . . .
H43A H 0.8202 -0.3115 0.0927 0.031 Uiso 1 1 d R . .
H43B H 0.7580 -0.4532 0.0958 0.031 Uiso 1 1 d R . .
C35 C 0.78202(15) -0.06542(15) 0.06377(8) 0.0233(3) Uani 1 1 d . . .
H35 H 0.7392 -0.1347 0.0869 0.028 Uiso 1 1 d R . .
C23 C 1.03290(16) -0.26117(15) 0.31317(8) 0.0277(3) Uani 1 1 d . . .
C7 C 0.60958(15) -0.30059(15) 0.35293(8) 0.0235(3) Uani 1 1 d . . .
C34 C 1.00599(15) 0.08608(15) 0.24108(9) 0.0262(3) Uani 1 1 d . . .
C8 C 0.62750(17) -0.19990(17) 0.40330(8) 0.0295(4) Uani 1 1 d . . .
C31 C 0.93428(16) 0.14266(15) 0.10145(9) 0.0287(3) Uani 1 1 d . . .
H31 H 0.9086 0.1628 0.0551 0.034 Uiso 1 1 d R . .
C19 C 0.46741(15) -0.46158(13) 0.13886(8) 0.0223(3) Uani 1 1 d . . .
H19A H 0.5019 -0.4952 0.1833 0.027 Uiso 1 1 d R . .
H19B H 0.5120 -0.4903 0.1053 0.027 Uiso 1 1 d R . .
C22 C 0.47702(18) -0.31927(16) 0.01668(8) 0.0293(3) Uani 1 1 d . . .
H22A H 0.5718 -0.3158 0.0252 0.035 Uiso 1 1 d R . .
H22B H 0.4486 -0.2709 -0.0224 0.035 Uiso 1 1 d R . .
H22C H 0.4304 -0.4050 0.0063 0.035 Uiso 1 1 d R . .
C2 C 0.57192(17) -0.01920(15) 0.20316(9) 0.0281(3) Uani 1 1 d . . .
H2 H 0.6555 -0.0415 0.2162 0.034 Uiso 1 1 d R . .
C33 C 1.05782(17) 0.20200(15) 0.21899(10) 0.0327(4) Uani 1 1 d . . .
H33 H 1.1161 0.2622 0.2520 0.039 Uiso 1 1 d R . .
C32 C 1.02493(17) 0.22975(16) 0.14987(10) 0.0337(4) Uani 1 1 d . . .
H32 H 1.0634 0.3064 0.1361 0.040 Uiso 1 1 d R . .
C42 C 0.79235(17) -0.60448(15) 0.19580(10) 0.0326(4) Uani 1 1 d . . .
H42A H 0.7045 -0.5924 0.1973 0.039 Uiso 1 1 d R . .
H42B H 0.8140 -0.6731 0.2233 0.039 Uiso 1 1 d R . .
H42C H 0.7939 -0.6231 0.1481 0.039 Uiso 1 1 d R . .
C6 C 0.33366(17) -0.06947(17) 0.18657(8) 0.0301(4) Uani 1 1 d . . .
H6 H 0.2561 -0.1266 0.1875 0.036 Uiso 1 1 d R . .
C20 C 0.31806(17) -0.51677(16) 0.11400(10) 0.0335(4) Uani 1 1 d . . .
H20A H 0.2709 -0.4820 0.1436 0.040 Uiso 1 1 d R . .
H20B H 0.3037 -0.6064 0.1163 0.040 Uiso 1 1 d R . .
H20C H 0.2854 -0.4968 0.0665 0.040 Uiso 1 1 d R . .
C36 C 0.85342(17) -0.12159(17) 0.01479(9) 0.0312(4) Uani 1 1 d . . .
H36A H 0.8866 -0.0576 -0.0131 0.037 Uiso 1 1 d R . .
H36B H 0.7915 -0.1884 -0.0154 0.037 Uiso 1 1 d R . .
H36C H 0.9270 -0.1541 0.0423 0.037 Uiso 1 1 d R . .
C12 C 0.60855(17) -0.42307(16) 0.37645(8) 0.0295(4) Uani 1 1 d . . .
C4 C 0.4398(2) 0.13669(18) 0.16618(10) 0.0443(5) Uani 1 1 d . . .
H4 H 0.4343 0.2178 0.1533 0.053 Uiso 1 1 d R . .
C38 C 1.04326(17) 0.06464(17) 0.31830(9) 0.0328(4) Uani 1 1 d . . .
H38 H 0.9839 -0.0120 0.3260 0.039 Uiso 1 1 d R . .
C3 C 0.5628(2) 0.10105(16) 0.18343(10) 0.0381(4) Uani 1 1 d . . .
H3 H 0.6398 0.1581 0.1815 0.046 Uiso 1 1 d R . .
C24 C 1.15290(19) -0.30299(19) 0.33715(11) 0.0402(4) Uani 1 1 d . . .
H24 H 1.2087 -0.3076 0.3072 0.048 Uiso 1 1 d R . .
C13 C 0.63409(19) -0.06566(17) 0.38333(9) 0.0345(4) Uani 1 1 d . . .
H13 H 0.6516 -0.0617 0.3365 0.041 Uiso 1 1 d R . .
C41 C 0.89444(16) -0.48559(15) 0.22546(9) 0.0276(3) Uani 1 1 d . . .
H41A H 0.9007 -0.4738 0.2753 0.033 Uiso 1 1 d R . .
H41B H 0.9816 -0.4964 0.2202 0.033 Uiso 1 1 d R . .
C37 C 0.67144(17) -0.00372(18) 0.02114(9) 0.0325(4) Uani 1 1 d . . .
H37A H 0.6303 0.0346 0.0525 0.039 Uiso 1 1 d R . .
H37B H 0.6052 -0.0664 -0.0099 0.039 Uiso 1 1 d R . .
H37C H 0.7094 0.0592 -0.0058 0.039 Uiso 1 1 d R . .
C44 C 0.95144(19) -0.42680(19) 0.08594(10) 0.0371(4) Uani 1 1 d . . .
H44A H 1.0341 -0.3695 0.1066 0.044 Uiso 1 1 d R . .
H44B H 0.9315 -0.4244 0.0358 0.044 Uiso 1 1 d R . .
H44C H 0.9599 -0.5104 0.0985 0.044 Uiso 1 1 d R . .
C11 C 0.6216(2) -0.44205(19) 0.44738(9) 0.0418(5) Uani 1 1 d . . .
H11 H 0.6213 -0.5227 0.4624 0.050 Uiso 1 1 d R . .
C16 C 0.5882(2) -0.53659(16) 0.32579(9) 0.0337(4) Uani 1 1 d . . .
H16 H 0.6172 -0.5063 0.2842 0.040 Uiso 1 1 d R . .
C28 C 0.95220(18) -0.25251(18) 0.35930(9) 0.0339(4) Uani 1 1 d . . .
H28 H 0.8738 -0.2216 0.3444 0.041 Uiso 1 1 d R . .
C15 C 0.7476(2) 0.0270(2) 0.43330(12) 0.0523(6) Uani 1 1 d . . .
H15A H 0.7292 0.0306 0.4788 0.063 Uiso 1 1 d R . .
H15B H 0.7537 0.1089 0.4154 0.063 Uiso 1 1 d R . .
H15C H 0.8309 -0.0004 0.4370 0.063 Uiso 1 1 d R . .
C5 C 0.3252(2) 0.0524(2) 0.16811(9) 0.0417(5) Uani 1 1 d . . .
H5 H 0.2424 0.0765 0.1571 0.050 Uiso 1 1 d R . .
C39 C 1.18772(19) 0.0444(2) 0.34108(10) 0.0429(5) Uani 1 1 d . . .
H39A H 1.1994 -0.0223 0.3117 0.052 Uiso 1 1 d R . .
H39B H 1.2061 0.0225 0.3890 0.052 Uiso 1 1 d R . .
H39C H 1.2483 0.1203 0.3370 0.052 Uiso 1 1 d R . .
C9 C 0.6384(2) -0.2241(2) 0.47350(9) 0.0420(5) Uani 1 1 d . . .
H9 H 0.6477 -0.1577 0.5061 0.050 Uiso 1 1 d R . .
C17 C 0.4392(2) -0.59522(19) 0.30158(10) 0.0473(5) Uani 1 1 d . . .
H17A H 0.4068 -0.6250 0.3412 0.057 Uiso 1 1 d R . .
H17B H 0.4265 -0.6643 0.2677 0.057 Uiso 1 1 d R . .
H17C H 0.3906 -0.5332 0.2806 0.057 Uiso 1 1 d R . .
C10 C 0.6356(2) -0.3433(2) 0.49583(10) 0.0487(5) Uani 1 1 d . . .
H10 H 0.6429 -0.3575 0.5430 0.058 Uiso 1 1 d R . .
C40 C 1.0241(2) 0.1733(2) 0.36394(12) 0.0529(6) Uani 1 1 d . . .
H40A H 1.0861 0.2483 0.3599 0.064 Uiso 1 1 d R . .
H40B H 1.0403 0.1525 0.4121 0.064 Uiso 1 1 d R . .
H40C H 0.9341 0.1870 0.3484 0.064 Uiso 1 1 d R . .
C25 C 1.1890(2) -0.3382(2) 0.40531(13) 0.0598(6) Uani 1 1 d . . .
H25 H 1.2692 -0.3657 0.4211 0.072 Uiso 1 1 d R . .
C14 C 0.5015(2) -0.0255(2) 0.37897(13) 0.0554(6) Uani 1 1 d . . .
H14A H 0.4310 -0.0833 0.3471 0.067 Uiso 1 1 d R . .
H14B H 0.5061 0.0573 0.3623 0.067 Uiso 1 1 d R . .
H14C H 0.4836 -0.0248 0.4246 0.067 Uiso 1 1 d R . .
C27 C 0.9877(2) -0.2894(2) 0.42725(10) 0.0513(5) Uani 1 1 d . . .
H27 H 0.9322 -0.2856 0.4575 0.062 Uiso 1 1 d R . .
C18 C 0.6701(3) -0.6349(2) 0.35490(12) 0.0600(7) Uani 1 1 d . . .
H18A H 0.7630 -0.5952 0.3700 0.072 Uiso 1 1 d R . .
H18B H 0.6589 -0.6999 0.3189 0.072 Uiso 1 1 d R . .
H18C H 0.6404 -0.6707 0.3940 0.072 Uiso 1 1 d R . .
C26 C 1.1068(3) -0.3323(3) 0.44980(12) 0.0661(7) Uani 1 1 d . . .
H26 H 1.1311 -0.3572 0.4953 0.079 Uiso 1 1 d 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
P2 N3 1.6756(13) . ?
P2 N4 1.8398(13) . ?
P2 C23 1.8401(16) . ?
P2 Mg1 2.7902(6) . ?
P1 N1 1.6648(13) . ?
P1 N2 1.8442(12) . ?
P1 C1 1.8468(16) . ?
P1 Mg1 2.8081(6) . ?
Mg1 N1 2.0025(13) . ?
Mg1 N3 2.0221(13) . ?
Mg1 N4 2.1796(13) . ?
Mg1 N2 2.2262(13) . ?
N2 C21 1.4936(18) . ?
N2 C19 1.4967(18) . ?
N1 C7 1.4322(19) . ?
N3 C29 1.4309(19) . ?
C21 C22 1.523(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9701 . ?
C30 C31 1.396(2) . ?
C30 C29 1.415(2) . ?
C30 C35 1.515(2) . ?
C1 C6 1.392(2) . ?
C1 C2 1.395(2) . ?
N4 C41 1.4922(19) . ?
N4 C43 1.4938(19) . ?
C29 C34 1.419(2) . ?
C43 C44 1.526(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C35 C37 1.530(2) . ?
C35 C36 1.531(2) . ?
C35 H35 0.9799 . ?
C23 C28 1.391(2) . ?
C23 C24 1.395(2) . ?
C7 C8 1.413(2) . ?
C7 C12 1.416(2) . ?
C34 C33 1.396(2) . ?
C34 C38 1.509(2) . ?
C8 C9 1.392(2) . ?
C8 C13 1.511(3) . ?
C31 C32 1.377(3) . ?
C31 H31 0.9300 . ?
C19 C20 1.523(2) . ?
C19 H19A 0.9699 . ?
C19 H19B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9601 . ?
C22 H22C 0.9601 . ?
C2 C3 1.384(2) . ?
C2 H2 0.9300 . ?
C33 C32 1.374(3) . ?
C33 H33 0.9300 . ?
C32 H32 0.9299 . ?
C42 C41 1.518(2) . ?
C42 H42A 0.9601 . ?
C42 H42B 0.9601 . ?
C42 H42C 0.9600 . ?
C6 C5 1.392(3) . ?
C6 H6 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9599 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C12 C11 1.392(2) . ?
C12 C16 1.518(2) . ?
C4 C5 1.376(3) . ?
C4 C3 1.381(3) . ?
C4 H4 0.9300 . ?
C38 C39 1.531(3) . ?
C38 C40 1.537(3) . ?
C38 H38 0.9800 . ?
C3 H3 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C13 C14 1.515(3) . ?
C13 C15 1.531(3) . ?
C13 H13 0.9800 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9699 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C44 H44A 0.9601 . ?
C44 H44B 0.9599 . ?
C44 H44C 0.9600 . ?
C11 C10 1.381(3) . ?
C11 H11 0.9300 . ?
C16 C17 1.527(3) . ?
C16 C18 1.527(3) . ?
C16 H16 0.9799 . ?
C28 C27 1.387(3) . ?
C28 H28 0.9299 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9601 . ?
C39 H39C 0.9600 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9301 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 H10 0.9301 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9299 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C27 C26 1.389(4) . ?
C27 H27 0.9301 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9601 . ?
C26 H26 0.9300 . ?

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
N3 P2 N4 93.78(6) . . ?
N3 P2 C23 108.52(7) . . ?
N4 P2 C23 95.46(7) . . ?
N3 P2 Mg1 45.93(4) . . ?
N4 P2 Mg1 51.30(4) . . ?
C23 P2 Mg1 93.51(5) . . ?
N1 P1 N2 93.46(6) . . ?
N1 P1 C1 108.20(7) . . ?
N2 P1 C1 95.44(6) . . ?
N1 P1 Mg1 44.69(4) . . ?
N2 P1 Mg1 52.32(4) . . ?
C1 P1 Mg1 93.19(5) . . ?
N1 Mg1 N3 128.83(5) . . ?
N1 Mg1 N4 133.88(5) . . ?
N3 Mg1 N4 75.27(5) . . ?
N1 Mg1 N2 74.23(5) . . ?
N3 Mg1 N2 136.25(5) . . ?
N4 Mg1 N2 117.95(5) . . ?
N1 Mg1 P2 135.75(4) . . ?
N3 Mg1 P2 36.54(4) . . ?
N4 Mg1 P2 41.21(3) . . ?
N2 Mg1 P2 149.49(4) . . ?
N1 Mg1 P1 35.78(4) . . ?
N3 Mg1 P1 136.98(4) . . ?
N4 Mg1 P1 147.62(4) . . ?
N2 Mg1 P1 40.97(3) . . ?
P2 Mg1 P1 168.80(2) . . ?
C21 N2 C19 110.14(11) . . ?
C21 N2 P1 115.20(9) . . ?
C19 N2 P1 107.28(9) . . ?
C21 N2 Mg1 125.50(9) . . ?
C19 N2 Mg1 109.09(9) . . ?
P1 N2 Mg1 86.71(5) . . ?
C7 N1 P1 120.35(10) . . ?
C7 N1 Mg1 139.85(10) . . ?
P1 N1 Mg1 99.53(6) . . ?
C29 N3 P2 116.12(9) . . ?
C29 N3 Mg1 144.85(10) . . ?
P2 N3 Mg1 97.53(6) . . ?
N2 C21 C22 113.83(12) . . ?
N2 C21 H21A 108.8 . . ?
C22 C21 H21A 108.9 . . ?
N2 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.7 . . ?
C31 C30 C29 119.82(15) . . ?
C31 C30 C35 117.86(14) . . ?
C29 C30 C35 122.30(13) . . ?
C6 C1 C2 118.34(15) . . ?
C6 C1 P1 116.73(12) . . ?
C2 C1 P1 124.93(12) . . ?
C41 N4 C43 110.81(12) . . ?
C41 N4 P2 115.26(10) . . ?
C43 N4 P2 107.73(10) . . ?
C41 N4 Mg1 125.34(10) . . ?
C43 N4 Mg1 107.36(9) . . ?
P2 N4 Mg1 87.50(5) . . ?
C30 C29 C34 118.11(14) . . ?
C30 C29 N3 120.45(13) . . ?
C34 C29 N3 121.43(14) . . ?
N4 C43 C44 116.27(13) . . ?
N4 C43 H43A 108.2 . . ?
C44 C43 H43A 108.1 . . ?
N4 C43 H43B 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.3 . . ?
C30 C35 C37 112.22(13) . . ?
C30 C35 C36 111.31(13) . . ?
C37 C35 C36 110.10(13) . . ?
C30 C35 H35 107.6 . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C28 C23 C24 118.93(16) . . ?
C28 C23 P2 124.49(13) . . ?
C24 C23 P2 116.54(14) . . ?
C8 C7 C12 118.30(14) . . ?
C8 C7 N1 120.99(14) . . ?
C12 C7 N1 120.60(14) . . ?
C33 C34 C29 119.30(16) . . ?
C33 C34 C38 118.58(15) . . ?
C29 C34 C38 122.11(15) . . ?
C9 C8 C7 119.56(17) . . ?
C9 C8 C13 118.46(16) . . ?
C7 C8 C13 121.97(15) . . ?
C32 C31 C30 121.39(16) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N2 C19 C20 115.96(13) . . ?
N2 C19 H19A 108.4 . . ?
C20 C19 H19A 108.3 . . ?
N2 C19 H19B 108.2 . . ?
C20 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C2 C1 120.51(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C32 C33 C34 121.86(16) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C32 C31 119.10(16) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.6 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C5 C6 C1 120.94(17) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C11 C12 C7 119.88(16) . . ?
C11 C12 C16 118.38(16) . . ?
C7 C12 C16 121.70(14) . . ?
C5 C4 C3 120.12(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 120.0 . . ?
C34 C38 C39 110.89(15) . . ?
C34 C38 C40 112.00(17) . . ?
C39 C38 C40 110.15(16) . . ?
C34 C38 H38 107.9 . . ?
C39 C38 H38 107.9 . . ?
C40 C38 H38 107.9 . . ?
C4 C3 C2 120.36(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.9 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.9 . . ?
C8 C13 C14 111.02(17) . . ?
C8 C13 C15 112.88(16) . . ?
C14 C13 C15 109.94(17) . . ?
C8 C13 H13 107.6 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.4 . . ?
N4 C41 C42 113.80(13) . . ?
N4 C41 H41A 109.0 . . ?
C42 C41 H41A 108.9 . . ?
N4 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.7 . . ?
C35 C37 H37A 109.4 . . ?
C35 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.6 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C44 H44A 109.6 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C10 C11 C12 121.25(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.3 . . ?
C12 C16 C17 109.84(16) . . ?
C12 C16 C18 113.95(16) . . ?
C17 C16 C18 110.92(18) . . ?
C12 C16 H16 107.3 . . ?
C17 C16 H16 107.1 . . ?
C18 C16 H16 107.4 . . ?
C27 C28 C23 120.65(19) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.6 . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.6 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C5 C6 119.69(18) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.0 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C9 C8 121.81(18) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C10 C11 119.16(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.4 . . ?
C38 C40 H40A 109.4 . . ?
C38 C40 H40B 109.4 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.6 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.7 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.2 . . ?
C16 C18 H18A 109.0 . . ?
C16 C18 H18B 109.6 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.8 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039911'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Mg N4 P2'
_chemical_formula_sum            'C28 H48 Mg N4 P2'
_chemical_formula_weight         526.95

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_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                   25.7012(3)
_cell_length_b                   8.6979(5)
_cell_length_c                   18.7740(2)
_cell_angle_alpha                90
_cell_angle_beta                 132.402(3)
_cell_angle_gamma                90
_cell_volume                     3099.1
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    10594
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       desk
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.183
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.199
1 0 -1 0.201
0 -1 0 0.272
0 1 0 0.252
1 0 0 0.027
-1 0 0 0.060
-1 1 1 0.268
1 -1 -1 0.303


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10544
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.45
_reflns_number_total             3485
_reflns_number_gt                2959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0572P)²+2.9797P] 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         3485
_refine_ls_number_parameters     159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
P1 P 0.126325(19) 0.12962(5) 0.42806(3) 0.01736(13) Uani 1 1 d . . .
H1 H 0.1816 0.2210 0.4675 0.021 Uiso 1 1 d R . .
Mg1 Mg 0.0000 0.11545(9) 0.2500 0.01790(18) Uani 1 2 d S . .
C2 C 0.24077(9) 0.0581(2) 0.62089(12) 0.0244(3) Uani 1 1 d . . .
H2 H 0.2653 0.1315 0.6173 0.029 Uiso 1 1 d R . .
N1 N 0.05496(7) 0.21615(16) 0.38267(9) 0.0201(3) Uani 1 1 d . . .
N2 N 0.09944(7) 0.02507(16) 0.33868(9) 0.0200(3) Uani 1 1 d . . .
C1 C 0.17011(8) 0.02861(18) 0.54034(11) 0.0199(3) Uani 1 1 d . . .
C11 C 0.13903(8) -0.08831(19) 0.33339(11) 0.0224(3) Uani 1 1 d . . .
C7 C 0.04229(9) 0.3312(2) 0.42645(11) 0.0243(3) Uani 1 1 d . . .
C6 C 0.13430(9) -0.0819(2) 0.54729(12) 0.0277(4) Uani 1 1 d . . .
H6 H 0.0872 -0.1025 0.4942 0.033 Uiso 1 1 d R . .
C3 C 0.27472(10) -0.0215(2) 0.70642(12) 0.0306(4) Uani 1 1 d . . .
H3 H 0.3218 -0.0013 0.7599 0.037 Uiso 1 1 d R . .
C4 C 0.23879(10) -0.1304(2) 0.71209(13) 0.0310(4) Uani 1 1 d . . .
H4 H 0.2617 -0.1838 0.7694 0.037 Uiso 1 1 d R . .
C12 C 0.14356(13) -0.2412(2) 0.37742(16) 0.0389(5) Uani 1 1 d . . .
H12A H 0.1701 -0.2270 0.4450 0.047 Uiso 1 1 d R . .
H12B H 0.1666 -0.3158 0.3692 0.047 Uiso 1 1 d R . .
H12C H 0.0970 -0.2766 0.3461 0.047 Uiso 1 1 d R . .
C5 C 0.16836(10) -0.1610(2) 0.63244(13) 0.0318(4) Uani 1 1 d . . .
H5 H 0.1441 -0.2344 0.6365 0.038 Uiso 1 1 d R . .
C14 C 0.09788(11) -0.1141(2) 0.22649(13) 0.0382(5) Uani 1 1 d . . .
H14A H 0.0509 -0.1470 0.1942 0.046 Uiso 1 1 d R . .
H14B H 0.1209 -0.1917 0.2199 0.046 Uiso 1 1 d R . .
H14C H 0.0960 -0.0199 0.1982 0.046 Uiso 1 1 d R . .
C9 C 0.10281(12) 0.4450(2) 0.48906(18) 0.0445(5) Uani 1 1 d . . .
H9A H 0.1447 0.3913 0.5418 0.053 Uiso 1 1 d R . .
H9B H 0.0915 0.5214 0.5137 0.053 Uiso 1 1 d R . .
H9C H 0.1105 0.4939 0.4509 0.053 Uiso 1 1 d R . .
C13 C 0.21304(10) -0.0318(3) 0.38370(16) 0.0385(5) Uani 1 1 d . . .
H13A H 0.2100 0.0647 0.3562 0.046 Uiso 1 1 d R . .
H13B H 0.2362 -0.1059 0.3752 0.046 Uiso 1 1 d R . .
H13C H 0.2395 -0.0186 0.4513 0.046 Uiso 1 1 d R . .
C8 C 0.03050(14) 0.2528(3) 0.48753(18) 0.0460(5) Uani 1 1 d . . .
H8A H -0.0069 0.1790 0.4489 0.055 Uiso 1 1 d R . .
H8B H 0.0181 0.3286 0.5110 0.055 Uiso 1 1 d R . .
H8C H 0.0730 0.2016 0.5411 0.055 Uiso 1 1 d R . .
C10 C -0.02485(12) 0.4158(3) 0.34375(16) 0.0519(6) Uani 1 1 d . . .
H10A H -0.0178 0.4676 0.3056 0.062 Uiso 1 1 d R . .
H10B H -0.0366 0.4897 0.3689 0.062 Uiso 1 1 d R . .
H10C H -0.0625 0.3429 0.3043 0.062 Uiso 1 1 d 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
P1 N1 1.5965(13) . ?
P1 N2 1.5989(13) . ?
P1 C1 1.8118(16) . ?
P1 Mg1 2.6634(4) . ?
P1 H1 1.3346 . ?
Mg1 N2 2.0451(13) 2 ?
Mg1 N2 2.0451(13) . ?
Mg1 N1 2.0546(13) . ?
Mg1 N1 2.0546(13) 2 ?
Mg1 P1 2.6634(4) 2 ?
C2 C3 1.389(2) . ?
C2 C1 1.395(2) . ?
C2 H2 0.9300 . ?
N1 C7 1.464(2) . ?
N2 C11 1.468(2) . ?
C1 C6 1.396(2) . ?
C11 C13 1.526(3) . ?
C11 C14 1.528(2) . ?
C11 C12 1.528(2) . ?
C7 C9 1.521(3) . ?
C7 C10 1.522(3) . ?
C7 C8 1.530(3) . ?
C6 C5 1.382(2) . ?
C6 H6 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9301 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9299 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9602 . ?
C12 H12C 0.9600 . ?
C5 H5 0.9301 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9598 . ?
C9 H9C 0.9600 . ?
C13 H13A 0.9601 . ?
C13 H13B 0.9601 . ?
C13 H13C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9601 . ?
C8 H8C 0.9599 . ?
C10 H10A 0.9601 . ?
C10 H10B 0.9599 . ?
C10 H10C 0.9599 . ?

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
N1 P1 N2 100.37(7) . . ?
N1 P1 C1 116.00(7) . . ?
N2 P1 C1 115.79(7) . . ?
N1 P1 Mg1 50.40(5) . . ?
N2 P1 Mg1 50.06(5) . . ?
C1 P1 Mg1 135.48(5) . . ?
N1 P1 H1 115.2 . . ?
N2 P1 H1 117.7 . . ?
C1 P1 H1 92.9 . . ?
Mg1 P1 H1 131.6 . . ?
N2 Mg1 N2 134.79(9) 2 . ?
N2 Mg1 N1 127.66(5) 2 . ?
N2 Mg1 N1 73.55(5) . . ?
N2 Mg1 N1 73.55(5) 2 2 ?
N2 Mg1 N1 127.65(5) . 2 ?
N1 Mg1 N1 129.53(8) . 2 ?
N2 Mg1 P1 146.72(4) 2 . ?
N2 Mg1 P1 36.83(4) . . ?
N1 Mg1 P1 36.78(4) . . ?
N1 Mg1 P1 139.60(4) 2 . ?
N2 Mg1 P1 36.83(4) 2 2 ?
N2 Mg1 P1 146.72(4) . 2 ?
N1 Mg1 P1 139.60(4) . 2 ?
N1 Mg1 P1 36.78(4) 2 2 ?
P1 Mg1 P1 174.70(4) . 2 ?
C3 C2 C1 120.33(16) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C7 N1 P1 129.26(11) . . ?
C7 N1 Mg1 137.78(10) . . ?
P1 N1 Mg1 92.83(6) . . ?
C11 N2 P1 128.64(11) . . ?
C11 N2 Mg1 138.24(10) . . ?
P1 N2 Mg1 93.11(6) . . ?
C2 C1 C6 118.92(15) . . ?
C2 C1 P1 120.34(13) . . ?
C6 C1 P1 120.73(12) . . ?
N2 C11 C13 111.93(14) . . ?
N2 C11 C14 106.88(13) . . ?
C13 C11 C14 109.28(15) . . ?
N2 C11 C12 110.57(14) . . ?
C13 C11 C12 109.69(16) . . ?
C14 C11 C12 108.38(16) . . ?
N1 C7 C9 112.33(15) . . ?
N1 C7 C10 106.62(14) . . ?
C9 C7 C10 109.81(18) . . ?
N1 C7 C8 110.32(15) . . ?
C9 C7 C8 109.09(17) . . ?
C10 C7 C8 108.59(18) . . ?
C5 C6 C1 120.52(16) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.8 . . ?
C4 C3 C2 120.10(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.23(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.8 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.8 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C5 C4 119.90(18) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.1 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C9 H9A 109.4 . . ?
C7 C9 H9B 109.8 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.2 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.8 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.2 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039912'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 Br Mg N2 O2 P'
_chemical_formula_sum            'C26 H32 Br Mg N2 O2 P'
_chemical_formula_weight         539.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.0410(7)
_cell_length_b                   23.3141(16)
_cell_length_c                   11.5729(14)
_cell_angle_alpha                90
_cell_angle_beta                 119.760(5)
_cell_angle_gamma                90
_cell_volume                     2586.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    17025
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.701
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.213
-1 1 1 0.195
0 -1 0 0.186
0 1 0 0.223
1 0 1 0.285
0 0 -1 0.129
-1 0 1 0.246
1 0 -1 0.175
0 -1 1 0.291
0 1 -1 0.145
1 1 -1 0.238
1 -1 -1 0.183
1 1 0 0.302
-1 0 0 0.187


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16999
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.60
_reflns_number_total             5332
_reflns_number_gt                4543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0302P)²+3.4231P] 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         5332
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.177
_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
Br1 Br 0.22560(3) 0.158137(12) 0.71699(3) 0.02672(10) Uani 1 1 d . . .
P1 P 0.59098(7) 0.06580(3) 0.71528(7) 0.01899(15) Uani 1 1 d . . .
H1 H 0.6689 0.0447 0.6594 0.023 Uiso 1 1 d R . .
Mg1 Mg 0.38100(9) 0.14774(4) 0.61926(9) 0.01969(19) Uani 1 1 d . . .
O2 O 0.4140(2) 0.23661(8) 0.61027(19) 0.0239(4) Uani 1 1 d . . .
O1 O 0.2522(2) 0.15223(8) 0.41595(19) 0.0258(4) Uani 1 1 d . . .
C13 C 0.7170(3) 0.16497(11) 0.8119(3) 0.0212(5) Uani 1 1 d . . .
C7 C 0.3556(3) 0.00528(11) 0.5906(2) 0.0189(5) Uani 1 1 d . . .
N1 N 0.4251(2) 0.05758(9) 0.6261(2) 0.0214(5) Uani 1 1 d . . .
C12 C 0.2091(3) 0.00576(12) 0.5286(3) 0.0254(6) Uani 1 1 d . . .
H12 H 0.1625 0.0405 0.5151 0.030 Uiso 1 1 d R . .
N2 N 0.5962(2) 0.13438(10) 0.7250(2) 0.0235(5) Uani 1 1 d . . .
C1 C 0.6729(3) 0.03178(11) 0.8757(3) 0.0247(6) Uani 1 1 d . . .
C15 C 0.8246(3) 0.23883(13) 0.9790(3) 0.0311(7) Uani 1 1 d . . .
H15 H 0.8167 0.2668 1.0323 0.037 Uiso 1 1 d R . .
C10 C 0.1984(3) -0.09715(13) 0.5078(3) 0.0316(7) Uani 1 1 d . . .
H10 H 0.1467 -0.1309 0.4806 0.038 Uiso 1 1 d R . .
C9 C 0.3428(3) -0.09852(12) 0.5692(3) 0.0297(6) Uani 1 1 d . . .
H9 H 0.3883 -0.1335 0.5832 0.036 Uiso 1 1 d R . .
C26 C 0.4964(3) 0.25581(12) 0.5512(3) 0.0288(6) Uani 1 1 d . . .
H26A H 0.4422 0.2544 0.4548 0.035 Uiso 1 1 d R . .
H26B H 0.5786 0.2320 0.5809 0.035 Uiso 1 1 d R . .
C18 C 0.8465(3) 0.15565(13) 0.8199(3) 0.0285(6) Uani 1 1 d . . .
H18 H 0.8548 0.1280 0.7664 0.034 Uiso 1 1 d R . .
C14 C 0.7086(3) 0.20739(12) 0.8919(3) 0.0258(6) Uani 1 1 d . . .
H14 H 0.6233 0.2148 0.8868 0.031 Uiso 1 1 d R . .
C23 C 0.3729(3) 0.28584(12) 0.6590(3) 0.0273(6) Uani 1 1 d . . .
H23A H 0.4228 0.2864 0.7556 0.033 Uiso 1 1 d R . .
H23B H 0.2735 0.2849 0.6276 0.033 Uiso 1 1 d R . .
C8 C 0.4200(3) -0.04839(12) 0.6104(3) 0.0250(6) Uani 1 1 d . . .
H8 H 0.5168 -0.0505 0.6520 0.030 Uiso 1 1 d R . .
C19 C 0.2171(3) 0.10865(12) 0.3155(3) 0.0267(6) Uani 1 1 d . . .
H19A H 0.2573 0.0721 0.3566 0.032 Uiso 1 1 d R . .
H19B H 0.2526 0.1190 0.2566 0.032 Uiso 1 1 d R . .
C22 C 0.1358(3) 0.19199(14) 0.3614(3) 0.0335(7) Uani 1 1 d . . .
H22A H 0.1397 0.2176 0.2972 0.040 Uiso 1 1 d R . .
H22B H 0.1348 0.2146 0.4312 0.040 Uiso 1 1 d R . .
C25 C 0.5370(4) 0.31677(14) 0.5989(4) 0.0402(8) Uani 1 1 d . . .
H25A H 0.5525 0.3391 0.5366 0.048 Uiso 1 1 d R . .
H25B H 0.6202 0.3181 0.6859 0.048 Uiso 1 1 d R . .
C11 C 0.1335(3) -0.04455(13) 0.4879(3) 0.0312(7) Uani 1 1 d . . .
H11 H 0.0367 -0.0430 0.4457 0.037 Uiso 1 1 d R . .
C2 C 0.7867(4) -0.00400(13) 0.9140(3) 0.0402(8) Uani 1 1 d . . .
H2 H 0.8218 -0.0106 0.8569 0.048 Uiso 1 1 d R . .
C17 C 0.9617(3) 0.18746(15) 0.9069(3) 0.0355(7) Uani 1 1 d . . .
H17 H 1.0472 0.1808 0.9119 0.043 Uiso 1 1 d R . .
C20 C 0.0583(3) 0.10510(15) 0.2380(3) 0.0401(8) Uani 1 1 d . . .
H20A H 0.0268 0.0682 0.2517 0.048 Uiso 1 1 d R . .
H20B H 0.0229 0.1106 0.1435 0.048 Uiso 1 1 d R . .
C3 C 0.8478(5) -0.03007(16) 1.0391(4) 0.0685(16) Uani 1 1 d . . .
H3 H 0.9229 -0.0548 1.0648 0.082 Uiso 1 1 d R . .
C24 C 0.4093(4) 0.33775(12) 0.6041(3) 0.0323(7) Uani 1 1 d . . .
H24A H 0.4318 0.3705 0.6630 0.039 Uiso 1 1 d R . .
H24B H 0.3341 0.3480 0.5163 0.039 Uiso 1 1 d R . .
C6 C 0.6240(4) 0.04287(18) 0.9630(3) 0.0443(9) Uani 1 1 d . . .
H6 H 0.5482 0.0673 0.9376 0.053 Uiso 1 1 d R . .
C16 C 0.9517(3) 0.22905(14) 0.9869(3) 0.0332(7) Uani 1 1 d . . .
H16 H 1.0296 0.2503 1.0455 0.040 Uiso 1 1 d R . .
C21 C 0.0108(4) 0.15360(16) 0.2956(3) 0.0407(8) Uani 1 1 d . . .
H21A H -0.0688 0.1737 0.2256 0.049 Uiso 1 1 d R . .
H21B H -0.0138 0.1390 0.3597 0.049 Uiso 1 1 d R . .
C5 C 0.6872(5) 0.0176(2) 1.0868(4) 0.0698(16) Uani 1 1 d . . .
H5 H 0.6550 0.0257 1.1456 0.084 Uiso 1 1 d R . .
C4 C 0.7971(6) -0.0192(2) 1.1244(4) 0.0781(19) Uani 1 1 d . . .
H4 H 0.8376 -0.0369 1.2073 0.094 Uiso 1 1 d 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
Br1 Mg1 2.4917(10) . ?
P1 N2 1.602(2) . ?
P1 N1 1.606(2) . ?
P1 C1 1.796(3) . ?
P1 Mg1 2.7751(11) . ?
P1 H1 1.3970 . ?
Mg1 O1 2.061(2) . ?
Mg1 N2 2.087(2) . ?
Mg1 O2 2.115(2) . ?
Mg1 N1 2.150(2) . ?
O2 C23 1.447(3) . ?
O2 C26 1.454(3) . ?
O1 C19 1.444(3) . ?
O1 C22 1.451(3) . ?
C13 C14 1.389(4) . ?
C13 C18 1.402(4) . ?
C13 N2 1.403(3) . ?
C7 N1 1.390(3) . ?
C7 C8 1.401(4) . ?
C7 C12 1.407(4) . ?
C12 C11 1.380(4) . ?
C12 H12 0.9299 . ?
C1 C2 1.385(4) . ?
C1 C6 1.386(5) . ?
C15 C16 1.379(5) . ?
C15 C14 1.383(4) . ?
C15 H15 0.9299 . ?
C10 C11 1.381(4) . ?
C10 C9 1.387(4) . ?
C10 H10 0.9300 . ?
C9 C8 1.384(4) . ?
C9 H9 0.9298 . ?
C26 C25 1.510(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C18 C17 1.382(4) . ?
C18 H18 0.9300 . ?
C14 H14 0.9300 . ?
C23 C24 1.512(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C8 H8 0.9300 . ?
C19 C20 1.525(4) . ?
C19 H19A 0.9699 . ?
C19 H19B 0.9701 . ?
C22 C21 1.497(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 C24 1.521(5) . ?
C25 H25A 0.9701 . ?
C25 H25B 0.9700 . ?
C11 H11 0.9300 . ?
C2 C3 1.397(5) . ?
C2 H2 0.9301 . ?
C17 C16 1.383(5) . ?
C17 H17 0.9299 . ?
C20 C21 1.531(5) . ?
C20 H20A 0.9701 . ?
C20 H20B 0.9700 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9301 . ?
C24 H24A 0.9699 . ?
C24 H24B 0.9700 . ?
C6 C5 1.377(5) . ?
C6 H6 0.9299 . ?
C16 H16 0.9300 . ?
C21 H21A 0.9699 . ?
C21 H21B 0.9700 . ?
C5 C4 1.368(8) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?

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
N2 P1 N1 98.86(12) . . ?
N2 P1 C1 112.72(13) . . ?
N1 P1 C1 116.11(13) . . ?
N2 P1 Mg1 48.31(8) . . ?
N1 P1 Mg1 50.61(8) . . ?
C1 P1 Mg1 127.57(10) . . ?
N2 P1 H1 112.0 . . ?
N1 P1 H1 115.4 . . ?
C1 P1 H1 102.3 . . ?
Mg1 P1 H1 129.9 . . ?
O1 Mg1 N2 128.07(10) . . ?
O1 Mg1 O2 86.11(8) . . ?
N2 Mg1 O2 90.08(9) . . ?
O1 Mg1 N1 96.14(9) . . ?
N2 Mg1 N1 70.20(9) . . ?
O2 Mg1 N1 156.64(10) . . ?
O1 Mg1 Br1 105.84(7) . . ?
N2 Mg1 Br1 126.06(8) . . ?
O2 Mg1 Br1 95.80(6) . . ?
N1 Mg1 Br1 105.84(7) . . ?
O1 Mg1 P1 117.26(7) . . ?
N2 Mg1 P1 34.97(7) . . ?
O2 Mg1 P1 124.33(7) . . ?
N1 Mg1 P1 35.25(6) . . ?
Br1 Mg1 P1 120.79(4) . . ?
C23 O2 C26 109.2(2) . . ?
C23 O2 Mg1 131.51(17) . . ?
C26 O2 Mg1 119.21(16) . . ?
C19 O1 C22 105.9(2) . . ?
C19 O1 Mg1 129.82(17) . . ?
C22 O1 Mg1 119.31(17) . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 N2 119.0(3) . . ?
C18 C13 N2 123.0(3) . . ?
N1 C7 C8 125.0(2) . . ?
N1 C7 C12 118.1(2) . . ?
C8 C7 C12 116.9(2) . . ?
C7 N1 P1 125.52(19) . . ?
C7 N1 Mg1 139.90(18) . . ?
P1 N1 Mg1 94.14(11) . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C13 N2 P1 123.09(19) . . ?
C13 N2 Mg1 138.20(19) . . ?
P1 N2 Mg1 96.72(11) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 P1 120.5(3) . . ?
C6 C1 P1 119.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.8 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 120.6 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O2 C26 C25 105.1(2) . . ?
O2 C26 H26A 111.0 . . ?
C25 C26 H26A 110.8 . . ?
O2 C26 H26B 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.8 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.4 . . ?
O2 C23 C24 105.7(2) . . ?
O2 C23 H23A 110.6 . . ?
C24 C23 H23A 110.9 . . ?
O2 C23 H23B 110.5 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.8 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.4 . . ?
O1 C19 C20 106.4(2) . . ?
O1 C19 H19A 110.4 . . ?
C20 C19 H19A 110.7 . . ?
O1 C19 H19B 110.4 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.6 . . ?
O1 C22 C21 103.5(3) . . ?
O1 C22 H22A 111.1 . . ?
C21 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.0 . . ?
C26 C25 C24 101.8(3) . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25A 111.4 . . ?
C26 C25 H25B 111.5 . . ?
C24 C25 H25B 111.5 . . ?
H25A C25 H25B 109.2 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.2 . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.4 . . ?
C19 C20 C21 104.3(3) . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 111.0 . . ?
C21 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C23 C24 C25 101.8(2) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.2 . . ?
C23 C24 H24B 111.7 . . ?
C25 C24 H24B 111.5 . . ?
H24A C24 H24B 109.3 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 119.9 . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.6 . . ?
C22 C21 C20 103.6(3) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21B 110.9 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.0 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        26.60
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039913'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H39 Mg N2 O3 P, C4 H8 O'
_chemical_formula_sum            'C34 H47 Mg N2 O4 P'
_chemical_formula_weight         603.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   11.8910(9)
_cell_length_b                   17.7050(12)
_cell_length_c                   15.8581(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.911(6)
_cell_angle_gamma                90
_cell_volume                     3254.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    28482
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.168
0 0 1 0.153
1 1 0 0.083
-1 -1 0 0.042
1 -1 0 0.084
-1 1 0 0.079
0 1 0 0.102
0 -1 0 0.062
-1 1 1 0.137
1 -1 1 0.119
1 1 1 0.127
-1 -1 1 0.107


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            28458
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.757
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13496
_reflns_number_gt                10329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refined as a 2-component perfect inversion twin.
 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     
'w=1/[σ²(Fo²)+(0.0410P)²+5.4629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13496
_refine_ls_number_parameters     694
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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
P1 P 1.38835(14) 0.88106(9) 1.47411(11) 0.0243(4) Uani 1 1 d . . . . .
P2 P 0.90368(14) 0.60539(9) 0.98104(11) 0.0252(4) Uani 1 1 d . . . . .
Mg1 Mg 1.35171(17) 1.03858(12) 1.48345(13) 0.0229(5) Uani 1 1 d . . . . .
Mg2 Mg 0.87602(17) 0.44721(11) 0.99492(13) 0.0227(5) Uani 1 1 d . . . . .
N1 N 1.2870(5) 0.9420(3) 1.4198(3) 0.0243(11) Uani 1 1 d . . . . .
O1 O 1.4373(4) 1.1091(3) 1.4182(3) 0.0323(11) Uani 1 1 d D . . . .
O2 O 1.3668(4) 1.0938(3) 1.5994(3) 0.0332(11) Uani 1 1 d . . . . .
O5 O 0.8972(4) 0.3935(2) 1.1137(3) 0.0299(11) Uani 1 1 d . . . . .
O3 O 1.1969(4) 1.0996(2) 1.4446(3) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.9806(4) 0.5368(3) 1.0435(3) 0.0235(11) Uani 1 1 d . . . . .
O6 O 0.7302(4) 0.3794(2) 0.9583(3) 0.0289(10) Uani 1 1 d . . . . .
C14 C 1.6356(6) 1.0025(4) 1.6252(4) 0.0306(15) Uani 1 1 d . . . . .
H14 H 1.6043 1.0506 1.6143 0.037 Uiso 1 1 d R U . . .
O4 O 0.9617(4) 0.3781(3) 0.9263(3) 0.0285(10) Uani 1 1 d . . . . .
C107 C 0.7253(5) 0.5629(4) 0.8560(4) 0.0236(13) Uani 1 1 d . . . . .
N3 N 0.8056(5) 0.5415(3) 0.9284(3) 0.0268(12) Uani 1 1 d . . . . .
C113 C 1.0843(6) 0.5527(4) 1.0983(4) 0.0279(14) Uani 1 1 d . . . . .
N2 N 1.4638(4) 0.9525(3) 1.5329(3) 0.0248(11) Uani 1 1 d . . . . .
C6 C 1.2290(6) 0.8725(4) 1.5861(5) 0.0340(15) Uani 1 1 d . . . . .
H6 H 1.2061 0.9210 1.5672 0.041 Uiso 1 1 d R U . . .
C101 C 0.8259(6) 0.6550(4) 1.0554(4) 0.0286(14) Uani 1 1 d . . . . .
C13 C 1.5710(5) 0.9411(4) 1.5852(4) 0.0254(13) Uani 1 1 d . . . . .
C130 C 0.6248(6) 0.4078(4) 0.9793(5) 0.0395(17) Uani 1 1 d . . . . .
130A H 0.6371 0.4187 1.0406 0.047 Uiso 1 1 d R U . . .
130B H 0.5986 0.4534 0.9468 0.047 Uiso 1 1 d R U . . .
C124 C 0.9288(6) 0.2991(4) 1.2240(4) 0.0311(15) Uani 1 1 d . . . . .
124A H 0.9850 0.2586 1.2296 0.037 Uiso 1 1 d R U . . .
124B H 0.8706 0.2855 1.2555 0.037 Uiso 1 1 d R U . . .
C29 C 1.0009(7) 1.1271(5) 1.4424(5) 0.046(2) Uani 1 1 d . . . . .
H29A H 0.9510 1.1302 1.4831 0.056 Uiso 1 1 d R U . . .
H29B H 0.9548 1.1147 1.3855 0.056 Uiso 1 1 d R U . . .
C108 C 0.6656(6) 0.5079(4) 0.7990(4) 0.0282(14) Uani 1 1 d . . . . .
H108 H 0.6809 0.4572 0.8122 0.034 Uiso 1 1 d R U . . .
C1 C 1.3146(5) 0.8368(4) 1.5543(4) 0.0253(13) Uani 1 1 d . . . . .
O7 O 0.7502(5) 0.1405(3) 0.8474(3) 0.0459(13) Uani 1 1 d . . . . .
C109 C 0.5864(6) 0.5262(4) 0.7246(4) 0.0344(16) Uani 1 1 d . . . . .
H109 H 0.5486 0.4879 0.6891 0.041 Uiso 1 1 d R U . . .
C7 C 1.2062(5) 0.9177(4) 1.3486(4) 0.0244(13) Uani 1 1 d . . . . .
C112 C 0.6973(6) 0.6388(4) 0.8321(5) 0.0321(15) Uani 1 1 d . . . . .
H112 H 0.7331 0.6776 0.8677 0.039 Uiso 1 1 d R U . . .
C126 C 0.9187(6) 0.4309(4) 1.1971(4) 0.0300(14) Uani 1 1 d . . . . .
126A H 0.9623 0.4772 1.1965 0.036 Uiso 1 1 d R U . . .
126B H 0.8469 0.4427 1.2137 0.036 Uiso 1 1 d R U . . .
C30 C 1.0970(6) 1.0696(4) 1.4700(5) 0.0362(16) Uani 1 1 d . . . . .
H30A H 1.0755 1.0211 1.4426 0.043 Uiso 1 1 d R U . . .
H30B H 1.1125 1.0630 1.5323 0.043 Uiso 1 1 d R U . . .
C127 C 0.7074(6) 0.3079(4) 0.9130(5) 0.0362(16) Uani 1 1 d . . . . .
127A H 0.7428 0.3067 0.8635 0.043 Uiso 1 1 d R U . . .
127B H 0.7373 0.2661 0.9511 0.043 Uiso 1 1 d R U . . .
C12 C 1.1444(6) 0.9711(4) 1.2905(4) 0.0294(14) Uani 1 1 d . . . . .
H12 H 1.1572 1.0223 1.3021 0.035 Uiso 1 1 d R U . . .
C18 C 1.6224(6) 0.8697(4) 1.6060(4) 0.0326(15) Uani 1 1 d . . . . .
H18 H 1.5830 0.8267 1.5821 0.039 Uiso 1 1 d R U . . .
C2 C 1.3447(6) 0.7640(4) 1.5832(5) 0.0369(17) Uani 1 1 d . . . . .
H2 H 1.3993 0.7378 1.5609 0.044 Uiso 1 1 d R U . . .
C102 C 0.7670(7) 0.6187(4) 1.1093(5) 0.0411(18) Uani 1 1 d . . . . .
H102 H 0.7625 0.5662 1.1088 0.049 Uiso 1 1 d R U . . .
C23 C 1.3893(7) 1.0577(4) 1.6833(4) 0.0371(17) Uani 1 1 d . . . . .
H23A H 1.3181 1.0467 1.7010 0.044 Uiso 1 1 d R U . . .
H23B H 1.4319 1.0111 1.6828 0.044 Uiso 1 1 d R U . . .
C104 C 0.7206(7) 0.7364(5) 1.1677(5) 0.0428(19) Uani 1 1 d . . . . .
H104 H 0.6861 0.7631 1.2057 0.051 Uiso 1 1 d R U . . .
C122 C 1.0683(6) 0.3368(4) 0.9596(5) 0.0360(16) Uani 1 1 d . . . . .
122A H 1.0879 0.3376 1.0224 0.043 Uiso 1 1 d R U . . .
122B H 1.0610 0.2847 0.9404 0.043 Uiso 1 1 d R U . . .
C118 C 1.1597(6) 0.4932(4) 1.1317(5) 0.0318(15) Uani 1 1 d . . . . .
H118 H 1.1381 0.4438 1.1159 0.038 Uiso 1 1 d R U . . .
C25 C 1.4173(7) 1.1900(5) 1.7045(5) 0.048(2) Uani 1 1 d . . . . .
H25A H 1.3716 1.2147 1.7401 0.057 Uiso 1 1 d R U . . .
H25B H 1.4811 1.2228 1.7000 0.057 Uiso 1 1 d R U . . .
C114 C 1.1217(7) 0.6260(4) 1.1258(5) 0.0410(18) Uani 1 1 d . . . . .
H114 H 1.0744 0.6670 1.1059 0.049 Uiso 1 1 d R U . . .
C111 C 0.6185(6) 0.6567(4) 0.7568(5) 0.0380(17) Uani 1 1 d . . . . .
H111 H 0.6033 0.7072 0.7425 0.046 Uiso 1 1 d R U . . .
C8 C 1.1809(6) 0.8410(4) 1.3286(5) 0.0348(16) Uani 1 1 d . . . . .
H8 H 1.2172 0.8036 1.3662 0.042 Uiso 1 1 d R U . . .
C3 C 1.2955(6) 0.7296(4) 1.6450(5) 0.0412(18) Uani 1 1 d . . . . .
H3 H 1.3198 0.6816 1.6651 0.049 Uiso 1 1 d R U . . .
C106 C 0.8291(7) 0.7321(4) 1.0589(6) 0.045(2) Uani 1 1 d . . . . .
H106 H 0.8682 0.7578 1.0230 0.054 Uiso 1 1 d R U . . .
C5 C 1.1760(7) 0.8374(4) 1.6453(5) 0.0401(18) Uani 1 1 d . . . . .
H5 H 1.1176 0.8620 1.6649 0.048 Uiso 1 1 d R U . . .
C123 C 0.8745(8) 0.3147(4) 1.1285(4) 0.045(2) Uani 1 1 d . . . . .
123A H 0.7920 0.3056 1.1167 0.054 Uiso 1 1 d R U . . .
123B H 0.9080 0.2823 1.0914 0.054 Uiso 1 1 d R U . . .
C9 C 1.1012(7) 0.8214(5) 1.2526(5) 0.044(2) Uani 1 1 d . . . . .
H9 H 1.0863 0.7706 1.2396 0.053 Uiso 1 1 d R U . . .
C125 C 0.9880(6) 0.3737(4) 1.2575(4) 0.0316(15) Uani 1 1 d . . . . .
125A H 1.0684 0.3740 1.2539 0.038 Uiso 1 1 d R U . . .
125B H 0.9834 0.3830 1.3169 0.038 Uiso 1 1 d R U . . .
C16 C 1.7914(7) 0.9246(5) 1.6982(5) 0.046(2) Uani 1 1 d . . . . .
H16 H 1.8637 0.9191 1.7349 0.055 Uiso 1 1 d R U . . .
C117 C 1.2655(6) 0.5064(5) 1.1875(5) 0.0396(17) Uani 1 1 d . . . . .
H117 H 1.3128 0.4656 1.2088 0.047 Uiso 1 1 d R U . . .
C11 C 1.0653(6) 0.9498(5) 1.2161(4) 0.0380(17) Uani 1 1 d . . . . .
H11 H 1.0249 0.9863 1.1792 0.046 Uiso 1 1 d R U . . .
C27 C 1.1689(7) 1.1742(4) 1.4057(5) 0.0399(18) Uani 1 1 d . . . . .
H27A H 1.2332 1.2088 1.4231 0.048 Uiso 1 1 d R U . . .
H27B H 1.1494 1.1707 1.3431 0.048 Uiso 1 1 d R U . . .
C28 C 1.0669(9) 1.1991(6) 1.4389(7) 0.0652(14) Uani 1 1 d . . . . .
H28A H 1.0909 1.2207 1.4963 0.078 Uiso 1 1 d R U . . .
H28B H 1.0212 1.2359 1.4006 0.078 Uiso 1 1 d R U . . .
C110 C 0.5617(6) 0.6014(4) 0.7023(5) 0.0377(17) Uani 1 1 d . . . . .
H110 H 0.5083 0.6140 0.6520 0.045 Uiso 1 1 d R U . . .
C119 C 0.9736(7) 0.4095(5) 0.8429(5) 0.049(2) Uani 1 1 d . . . . .
119A H 0.9596 0.3715 0.7977 0.059 Uiso 1 1 d R U . . .
119B H 0.9206 0.4512 0.8256 0.059 Uiso 1 1 d R U . . .
C120 C 1.0952(7) 0.4359(5) 0.8603(6) 0.054(2) Uani 1 1 d . . . . .
120A H 1.1237 0.4380 0.8076 0.065 Uiso 1 1 d R U . . .
120B H 1.1026 0.4856 0.8868 0.065 Uiso 1 1 d R U . . .
C15 C 1.7420(6) 0.9956(5) 1.6800(4) 0.0405(18) Uani 1 1 d . . . . .
H15 H 1.7814 1.0384 1.7047 0.049 Uiso 1 1 d R U . . .
C121 C 1.1602(7) 0.3774(5) 0.9233(6) 0.047(2) Uani 1 1 d . . . . .
121A H 1.2165 0.4012 0.9694 0.057 Uiso 1 1 d R U . . .
121B H 1.1998 0.3422 0.8930 0.057 Uiso 1 1 d R U . . .
C129 C 0.5386(8) 0.3445(6) 0.9538(7) 0.062(3) Uani 1 1 d . . . . .
129A H 0.4615 0.3645 0.9329 0.074 Uiso 1 1 d R U . . .
129B H 0.5386 0.3116 1.0026 0.074 Uiso 1 1 d R U . . .
C116 C 1.3019(7) 0.5786(5) 1.2128(6) 0.047(2) Uani 1 1 d . . . . .
H116 H 1.3734 0.5872 1.2497 0.057 Uiso 1 1 d R U . . .
C10 C 1.0453(7) 0.8746(5) 1.1969(5) 0.0436(19) Uani 1 1 d . . . . .
H10 H 0.9941 0.8604 1.1460 0.052 Uiso 1 1 d R U . . .
C24 C 1.4605(6) 1.1139(5) 1.7430(4) 0.0419(19) Uani 1 1 d . . . . .
H24A H 1.4489 1.1087 1.8014 0.050 Uiso 1 1 d R U . . .
H24B H 1.5420 1.1080 1.7443 0.050 Uiso 1 1 d R U . . .
C17 C 1.7304(7) 0.8628(5) 1.6606(5) 0.0407(18) Uani 1 1 d . . . . .
H17 H 1.7622 0.8149 1.6722 0.049 Uiso 1 1 d R U . . .
C31 C 0.8717(7) 0.1482(6) 0.8656(6) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.9046 0.1170 0.8270 0.070 Uiso 1 1 d R U . . .
H31B H 0.8933 0.2004 0.8593 0.070 Uiso 1 1 d R U . . .
C4 C 1.2119(7) 0.7658(4) 1.6766(5) 0.0389(17) Uani 1 1 d . . . . .
H4 H 1.1786 0.7430 1.7179 0.047 Uiso 1 1 d R U . . .
C20 C 1.5252(8) 1.1234(6) 1.3020(6) 0.0652(14) Uani 1 1 d D . . . .
H20A H 1.5460 1.0726 1.2883 0.078 Uiso 1 1 calc R U . A 1
H20B H 1.5250 1.1559 1.2528 0.078 Uiso 1 1 calc R U . A 1
C103 C 0.7138(8) 0.6589(5) 1.1648(5) 0.055(2) Uani 1 1 d . . . . .
H103 H 0.6755 0.6331 1.2012 0.066 Uiso 1 1 d R U . . .
C105 C 0.7754(7) 0.7735(4) 1.1124(6) 0.052(2) Uani 1 1 d . . . . .
H105 H 0.7774 0.8260 1.1118 0.062 Uiso 1 1 d R U . . .
C26 C 1.3430(8) 1.1722(4) 1.6157(5) 0.051(2) Uani 1 1 d . . . . .
H26A H 1.3637 1.2046 1.5722 0.061 Uiso 1 1 d R U . . .
H26B H 1.2618 1.1792 1.6147 0.061 Uiso 1 1 d R U . . .
C128 C 0.5783(8) 0.3031(5) 0.8845(6) 0.054(2) Uani 1 1 d . . . . .
128A H 0.5521 0.2511 0.8808 0.065 Uiso 1 1 d R U . . .
128B H 0.5509 0.3273 0.8288 0.065 Uiso 1 1 d R U . . .
C34 C 0.7207(8) 0.0825(5) 0.8996(6) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.6641 0.1006 0.9304 0.065 Uiso 1 1 d R U . . .
H34B H 0.6878 0.0402 0.8636 0.065 Uiso 1 1 d R U . . .
C33 C 0.8280(9) 0.0575(7) 0.9630(7) 0.072(3) Uani 1 1 d . . . . .
H33A H 0.8146 0.0522 1.0208 0.086 Uiso 1 1 d R U . . .
H33B H 0.8567 0.0100 0.9456 0.086 Uiso 1 1 d R U . . .
C32 C 0.9105(9) 0.1222(7) 0.9560(7) 0.082(4) Uani 1 1 d . . . . .
H32A H 0.9896 0.1044 0.9674 0.098 Uiso 1 1 d R U . . .
H32B H 0.9040 0.1622 0.9965 0.098 Uiso 1 1 d R U . . .
C115 C 1.2284(7) 0.6382(5) 1.1803(6) 0.054(2) Uani 1 1 d . . . . .
H115 H 1.2511 0.6873 1.1965 0.064 Uiso 1 1 d R U . . .
C21 C 1.6053(8) 1.1521(6) 1.3805(5) 0.0652(14) Uani 1 1 d D . . . .
H21A H 1.6840 1.1368 1.3819 0.078 Uiso 1 1 calc R U . B 1
H21B H 1.6019 1.2067 1.3837 0.078 Uiso 1 1 calc R U . B 1
C19 C 1.4086(12) 1.1243(13) 1.3264(8) 0.0652(14) Uani 0.5 1 d D . P C 1
H19A H 1.3715 1.1731 1.3142 0.078 Uiso 0.5 1 calc R U P C 1
H19B H 1.3581 1.0855 1.2954 0.078 Uiso 0.5 1 calc R U P C 1
C22 C 1.5634(9) 1.1174(12) 1.4494(9) 0.0652(14) Uani 0.5 1 d D . P C 1
H22A H 1.5809 1.1489 1.5008 0.078 Uiso 0.5 1 calc R U P C 1
H22B H 1.5992 1.0684 1.4635 0.078 Uiso 0.5 1 calc R U P C 1
C19A C 1.4353(17) 1.0817(11) 1.3315(9) 0.0652(14) Uani 0.5 1 d D . P C 2
H19C H 1.3605 1.0910 1.2935 0.078 Uiso 0.5 1 calc R U P C 2
H19D H 1.4508 1.0279 1.3324 0.078 Uiso 0.5 1 calc R U P C 2
C22A C 1.5330(17) 1.1598(13) 1.4476(12) 0.0652(14) Uani 0.5 1 d D . P C 2
H22C H 1.5768 1.1453 1.5044 0.078 Uiso 0.5 1 calc R U P C 2
H22D H 1.5062 1.2114 1.4501 0.078 Uiso 0.5 1 calc R U P 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
P1 N1 1.701(5) . ?
P1 N2 1.703(6) . ?
P1 C1 1.871(6) . ?
P1 Mg1 2.832(3) . ?
P2 N4 1.699(5) . ?
P2 N3 1.703(6) . ?
P2 C101 1.872(7) . ?
P2 Mg2 2.834(3) . ?
Mg1 O1 2.034(5) . ?
Mg1 N1 2.046(6) . ?
Mg1 N2 2.061(6) . ?
Mg1 O2 2.055(5) . ?
Mg1 O3 2.105(5) . ?
Mg2 N4 2.056(5) . ?
Mg2 O4 2.054(5) . ?
Mg2 N3 2.051(6) . ?
Mg2 O5 2.075(5) . ?
Mg2 O6 2.083(5) . ?
N1 C7 1.378(8) . ?
O1 C19 1.445(12) . ?
O1 C22A 1.44(2) . ?
O1 C19A 1.454(12) . ?
O1 C22 1.478(9) . ?
O2 C23 1.445(8) . ?
O2 C26 1.452(8) . ?
O5 C126 1.449(7) . ?
O5 C123 1.450(8) . ?
O3 C30 1.439(8) . ?
O3 C27 1.464(8) . ?
N4 C113 1.370(8) . ?
O6 C127 1.450(8) . ?
O6 C130 1.456(9) . ?
C14 C15 1.371(10) . ?
C14 C13 1.399(9) . ?
C14 H14 0.9301 . ?
O4 C122 1.456(8) . ?
O4 C119 1.470(8) . ?
C107 N3 1.373(8) . ?
C107 C108 1.408(9) . ?
C107 C112 1.415(9) . ?
C113 C118 1.408(10) . ?
C113 C114 1.408(10) . ?
N2 C13 1.371(8) . ?
C6 C1 1.385(9) . ?
C6 C5 1.390(10) . ?
C6 H6 0.9299 . ?
C101 C102 1.380(10) . ?
C101 C106 1.366(9) . ?
C13 C18 1.410(9) . ?
C130 C129 1.511(11) . ?
C130 130A 0.9699 . ?
C130 130B 0.9701 . ?
C124 C125 1.534(9) . ?
C124 C123 1.534(9) . ?
C124 124A 0.9699 . ?
C124 124B 0.9702 . ?
C29 C30 1.520(10) . ?
C29 C28 1.506(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C108 C109 1.373(9) . ?
C108 H108 0.9300 . ?
C1 C2 1.386(9) . ?
O7 C34 1.411(10) . ?
O7 C31 1.415(10) . ?
C109 C110 1.392(10) . ?
C109 H109 0.9300 . ?
C7 C12 1.406(9) . ?
C7 C8 1.412(9) . ?
C112 C111 1.380(10) . ?
C112 H112 0.9300 . ?
C126 C125 1.507(9) . ?
C126 126A 0.9699 . ?
C126 126B 0.9700 . ?
C30 H30A 0.9701 . ?
C30 H30B 0.9700 . ?
C127 C128 1.503(11) . ?
C127 127A 0.9701 . ?
C127 127B 0.9700 . ?
C12 C11 1.388(9) . ?
C12 H12 0.9300 . ?
C18 C17 1.385(10) . ?
C18 H18 0.9301 . ?
C2 C3 1.390(10) . ?
C2 H2 0.9300 . ?
C102 C103 1.389(10) . ?
C102 H102 0.9300 . ?
C23 C24 1.499(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9699 . ?
C104 C103 1.375(12) . ?
C104 C105 1.370(12) . ?
C104 H104 0.9301 . ?
C122 C121 1.524(11) . ?
C122 122A 0.9700 . ?
C122 122B 0.9701 . ?
C118 C117 1.387(10) . ?
C118 H118 0.9300 . ?
C25 C24 1.521(11) . ?
C25 C26 1.519(10) . ?
C25 H25A 0.9699 . ?
C25 H25B 0.9700 . ?
C114 C115 1.383(11) . ?
C114 H114 0.9300 . ?
C111 C110 1.378(11) . ?
C111 H111 0.9301 . ?
C8 C9 1.402(10) . ?
C8 H8 0.9300 . ?
C3 C4 1.369(10) . ?
C3 H3 0.9301 . ?
C106 C105 1.381(11) . ?
C106 H106 0.9299 . ?
C5 C4 1.392(10) . ?
C5 H5 0.9300 . ?
C123 123A 0.9700 . ?
C123 123B 0.9700 . ?
C9 C10 1.360(12) . ?
C9 H9 0.9298 . ?
C125 125A 0.9700 . ?
C125 125B 0.9700 . ?
C16 C17 1.374(12) . ?
C16 C15 1.391(11) . ?
C16 H16 0.9300 . ?
C117 C116 1.380(11) . ?
C117 H117 0.9299 . ?
C11 C10 1.373(11) . ?
C11 H11 0.9300 . ?
C27 C28 1.492(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9702 . ?
C28 H28B 0.9699 . ?
C110 H110 0.9299 . ?
C119 C120 1.486(12) . ?
C119 119A 0.9701 . ?
C119 119B 0.9700 . ?
C120 C121 1.525(11) . ?
C120 120A 0.9699 . ?
C120 120B 0.9699 . ?
C15 H15 0.9301 . ?
C121 121A 0.9700 . ?
C121 121B 0.9700 . ?
C129 C128 1.484(13) . ?
C129 129A 0.9699 . ?
C129 129B 0.9700 . ?
C116 C115 1.394(12) . ?
C116 H116 0.9300 . ?
C10 H10 0.9299 . ?
C24 H24A 0.9699 . ?
C24 H24B 0.9701 . ?
C17 H17 0.9300 . ?
C31 C32 1.477(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9699 . ?
C4 H4 0.9300 . ?
C20 C19A 1.460(12) . ?
C20 C21 1.478(10) . ?
C20 C19 1.521(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C103 H103 0.9300 . ?
C105 H105 0.9299 . ?
C26 H26A 0.9699 . ?
C26 H26B 0.9699 . ?
C128 128A 0.9699 . ?
C128 128B 0.9701 . ?
C34 C33 1.503(12) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9699 . ?
C33 C32 1.529(16) . ?
C33 H33A 0.9702 . ?
C33 H33B 0.9699 . ?
C32 H32A 0.9701 . ?
C32 H32B 0.9699 . ?
C115 H115 0.9301 . ?
C21 C22 1.435(12) . ?
C21 C22A 1.516(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 N2 91.9(3) . . ?
N1 P1 C1 102.9(3) . . ?
N2 P1 C1 102.1(3) . . ?
N1 P1 Mg1 45.73(19) . . ?
N2 P1 Mg1 46.24(18) . . ?
C1 P1 Mg1 106.0(2) . . ?
N4 P2 N3 91.8(3) . . ?
N4 P2 C101 104.2(3) . . ?
N3 P2 C101 103.9(3) . . ?
N4 P2 Mg2 45.99(18) . . ?
N3 P2 Mg2 45.84(19) . . ?
C101 P2 Mg2 109.4(2) . . ?
O1 Mg1 N1 116.0(2) . . ?
O1 Mg1 N2 107.0(2) . . ?
N1 Mg1 N2 73.1(2) . . ?
O1 Mg1 O2 102.1(2) . . ?
N1 Mg1 O2 141.9(2) . . ?
N2 Mg1 O2 95.2(2) . . ?
O1 Mg1 O3 92.3(2) . . ?
N1 Mg1 O3 94.4(2) . . ?
N2 Mg1 O3 160.1(2) . . ?
O2 Mg1 O3 85.0(2) . . ?
O1 Mg1 P1 118.55(16) . . ?
N1 Mg1 P1 36.53(15) . . ?
N2 Mg1 P1 36.65(16) . . ?
O2 Mg1 P1 122.10(16) . . ?
O3 Mg1 P1 128.70(16) . . ?
N4 Mg2 O4 109.1(2) . . ?
N4 Mg2 N3 73.0(2) . . ?
O4 Mg2 N3 114.0(2) . . ?
N4 Mg2 O5 94.2(2) . . ?
O4 Mg2 O5 103.6(2) . . ?
N3 Mg2 O5 142.4(2) . . ?
N4 Mg2 O6 161.0(2) . . ?
O4 Mg2 O6 89.4(2) . . ?
N3 Mg2 O6 96.2(2) . . ?
O5 Mg2 O6 85.02(19) . . ?
N4 Mg2 P2 36.48(15) . . ?
O4 Mg2 P2 117.89(15) . . ?
N3 Mg2 P2 36.57(16) . . ?
O5 Mg2 P2 122.05(15) . . ?
O6 Mg2 P2 130.71(16) . . ?
C7 N1 P1 120.2(4) . . ?
C7 N1 Mg1 141.4(4) . . ?
P1 N1 Mg1 97.7(3) . . ?
C22A O1 C19A 111.0(8) . . ?
C19 O1 C22 108.2(8) . . ?
C19 O1 Mg1 126.5(8) . . ?
C22A O1 Mg1 131.8(8) . . ?
C19A O1 Mg1 111.8(6) . . ?
C22 O1 Mg1 118.5(6) . . ?
C23 O2 C26 105.2(5) . . ?
C23 O2 Mg1 125.1(4) . . ?
C26 O2 Mg1 129.2(4) . . ?
C126 O5 C123 107.1(5) . . ?
C126 O5 Mg2 125.4(4) . . ?
C123 O5 Mg2 126.7(4) . . ?
C30 O3 C27 109.1(5) . . ?
C30 O3 Mg1 116.8(4) . . ?
C27 O3 Mg1 133.5(4) . . ?
C113 N4 P2 120.9(4) . . ?
C113 N4 Mg2 141.3(4) . . ?
P2 N4 Mg2 97.5(2) . . ?
C127 O6 C130 109.9(5) . . ?
C127 O6 Mg2 133.9(4) . . ?
C130 O6 Mg2 116.2(4) . . ?
C15 C14 C13 123.7(7) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.1 . . ?
C122 O4 C119 105.4(5) . . ?
C122 O4 Mg2 127.0(4) . . ?
C119 O4 Mg2 114.2(4) . . ?
N3 C107 C108 120.2(6) . . ?
N3 C107 C112 124.3(6) . . ?
C108 C107 C112 115.5(6) . . ?
C107 N3 P2 119.9(4) . . ?
C107 N3 Mg2 141.5(4) . . ?
P2 N3 Mg2 97.6(3) . . ?
N4 C113 C118 119.5(6) . . ?
N4 C113 C114 124.3(6) . . ?
C118 C113 C114 116.2(6) . . ?
C13 N2 P1 121.7(4) . . ?
C13 N2 Mg1 140.7(5) . . ?
P1 N2 Mg1 97.1(2) . . ?
C1 C6 C5 121.5(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.1 . . ?
C102 C101 C106 117.0(7) . . ?
C102 C101 P2 124.2(5) . . ?
C106 C101 P2 118.8(6) . . ?
N2 C13 C14 120.1(6) . . ?
N2 C13 C18 124.7(6) . . ?
C14 C13 C18 115.1(6) . . ?
O6 C130 C129 104.4(6) . . ?
O6 C130 130A 110.7 . . ?
C129 C130 130A 110.9 . . ?
O6 C130 130B 110.9 . . ?
C129 C130 130B 110.8 . . ?
130A C130 130B 108.9 . . ?
C125 C124 C123 104.2(5) . . ?
C125 C124 124A 110.6 . . ?
C123 C124 124A 110.7 . . ?
C125 C124 124B 111.1 . . ?
C123 C124 124B 111.2 . . ?
124A C124 124B 109.0 . . ?
C30 C29 C28 102.3(7) . . ?
C30 C29 H29A 112.2 . . ?
C28 C29 H29A 112.2 . . ?
C30 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 109.2 . . ?
C109 C108 C107 122.6(6) . . ?
C109 C108 H108 118.9 . . ?
C107 C108 H108 118.5 . . ?
C2 C1 C6 117.4(6) . . ?
C2 C1 P1 119.2(5) . . ?
C6 C1 P1 123.4(5) . . ?
C34 O7 C31 109.0(7) . . ?
C108 C109 C110 120.6(7) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.8 . . ?
N1 C7 C12 119.6(6) . . ?
N1 C7 C8 123.9(6) . . ?
C12 C7 C8 116.5(6) . . ?
C111 C112 C107 121.6(7) . . ?
C111 C112 H112 119.1 . . ?
C107 C112 H112 119.4 . . ?
O5 C126 C125 103.4(5) . . ?
O5 C126 126A 111.2 . . ?
C125 C126 126A 110.9 . . ?
O5 C126 126B 111.0 . . ?
C125 C126 126B 111.2 . . ?
126A C126 126B 109.0 . . ?
O3 C30 C29 106.7(6) . . ?
O3 C30 H30A 110.7 . . ?
C29 C30 H30A 111.0 . . ?
O3 C30 H30B 110.4 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.7 . . ?
O6 C127 C128 105.3(6) . . ?
O6 C127 127A 110.6 . . ?
C128 C127 127A 110.7 . . ?
O6 C127 127B 110.8 . . ?
C128 C127 127B 110.7 . . ?
127A C127 127B 108.8 . . ?
C11 C12 C7 122.0(7) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 119.1 . . ?
C17 C18 C13 121.3(7) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.1 . . ?
C1 C2 C3 121.5(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.2 . . ?
C101 C102 C103 121.3(7) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 118.9 . . ?
O2 C23 C24 104.5(6) . . ?
O2 C23 H23A 111.1 . . ?
C24 C23 H23A 110.9 . . ?
O2 C23 H23B 110.9 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.9 . . ?
C103 C104 C105 119.3(7) . . ?
C103 C104 H104 119.8 . . ?
C105 C104 H104 120.8 . . ?
O4 C122 C121 105.4(6) . . ?
O4 C122 122A 110.8 . . ?
C121 C122 122A 110.6 . . ?
O4 C122 122B 110.8 . . ?
C121 C122 122B 110.5 . . ?
122A C122 122B 108.7 . . ?
C113 C118 C117 121.7(6) . . ?
C113 C118 H118 119.2 . . ?
C117 C118 H118 119.1 . . ?
C24 C25 C26 105.2(6) . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25A 110.3 . . ?
C24 C25 H25B 111.1 . . ?
C26 C25 H25B 111.0 . . ?
H25A C25 H25B 108.8 . . ?
C115 C114 C113 121.3(7) . . ?
C115 C114 H114 119.4 . . ?
C113 C114 H114 119.3 . . ?
C110 C111 C112 121.5(7) . . ?
C110 C111 H111 119.2 . . ?
C112 C111 H111 119.3 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 119.8 . . ?
C4 C3 C2 120.4(7) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C101 C106 C105 122.9(8) . . ?
C101 C106 H106 118.5 . . ?
C105 C106 H106 118.7 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.0 . . ?
O5 C123 C124 106.3(5) . . ?
O5 C123 123A 110.3 . . ?
C124 C123 123A 110.2 . . ?
O5 C123 123B 110.8 . . ?
C124 C123 123B 110.7 . . ?
123A C123 123B 108.6 . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.3 . . ?
C126 C125 C124 102.4(5) . . ?
C126 C125 125A 111.3 . . ?
C124 C125 125A 111.5 . . ?
C126 C125 125B 111.2 . . ?
C124 C125 125B 111.2 . . ?
125A C125 125B 109.1 . . ?
C17 C16 C15 118.2(7) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C116 C117 C118 121.4(7) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 H117 119.3 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 119.7 . . ?
O3 C27 C28 104.2(7) . . ?
O3 C27 H27A 111.0 . . ?
C28 C27 H27A 111.3 . . ?
O3 C27 H27B 110.7 . . ?
C28 C27 H27B 110.6 . . ?
H27A C27 H27B 109.0 . . ?
C27 C28 C29 103.5(8) . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28A 110.2 . . ?
C27 C28 H28B 111.4 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.2 . . ?
C111 C110 C109 118.3(6) . . ?
C111 C110 H110 120.8 . . ?
C109 C110 H110 120.8 . . ?
O4 C119 C120 103.7(6) . . ?
O4 C119 119A 111.5 . . ?
C120 C119 119A 110.8 . . ?
O4 C119 119B 110.8 . . ?
C120 C119 119B 110.9 . . ?
119A C119 119B 109.0 . . ?
C119 C120 C121 103.7(7) . . ?
C119 C120 120A 111.4 . . ?
C121 C120 120A 111.5 . . ?
C119 C120 120B 110.8 . . ?
C121 C120 120B 110.4 . . ?
120A C120 120B 109.0 . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 119.9 . . ?
C122 C121 C120 105.4(6) . . ?
C122 C121 121A 110.7 . . ?
C120 C121 121A 111.2 . . ?
C122 C121 121B 110.7 . . ?
C120 C121 121B 110.1 . . ?
121A C121 121B 108.8 . . ?
C128 C129 C130 104.8(7) . . ?
C128 C129 129A 111.1 . . ?
C130 C129 129A 110.8 . . ?
C128 C129 129B 110.5 . . ?
C130 C129 129B 110.7 . . ?
129A C129 129B 108.8 . . ?
C117 C116 C115 117.6(7) . . ?
C117 C116 H116 121.2 . . ?
C115 C116 H116 121.2 . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.1 . . ?
C23 C24 C25 104.0(6) . . ?
C23 C24 H24A 111.1 . . ?
C25 C24 H24A 111.1 . . ?
C23 C24 H24B 111.2 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.9 . . ?
C16 C17 C18 121.8(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 118.9 . . ?
O7 C31 C32 104.6(8) . . ?
O7 C31 H31A 110.7 . . ?
C32 C31 H31A 110.7 . . ?
O7 C31 H31B 110.6 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 108.9 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.1 . . ?
C19A C20 C21 106.5(9) . . ?
C21 C20 C19 103.6(9) . . ?
C21 C20 H20A 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C104 C103 C102 120.1(8) . . ?
C104 C103 H103 120.1 . . ?
C102 C103 H103 119.8 . . ?
C104 C105 C106 119.3(7) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.5 . . ?
O2 C26 C25 105.5(6) . . ?
O2 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O2 C26 H26B 110.6 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 108.8 . . ?
C129 C128 C127 102.8(7) . . ?
C129 C128 128A 111.3 . . ?
C127 C128 128A 111.3 . . ?
C129 C128 128B 111.0 . . ?
C127 C128 128B 111.2 . . ?
128A C128 128B 109.2 . . ?
O7 C34 C33 108.8(8) . . ?
O7 C34 H34A 110.2 . . ?
C33 C34 H34A 109.9 . . ?
O7 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.5 . . ?
C34 C33 C32 101.2(8) . . ?
C34 C33 H33A 111.6 . . ?
C32 C33 H33A 112.6 . . ?
C34 C33 H33B 111.4 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 109.0 . . ?
C31 C32 C33 103.7(8) . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 111.1 . . ?
C33 C32 H32B 110.6 . . ?
H32A C32 H32B 109.3 . . ?
C116 C115 C114 121.7(7) . . ?
C116 C115 H115 119.1 . . ?
C114 C115 H115 119.2 . . ?
C22 C21 C20 103.1(9) . . ?
C20 C21 C22A 105.2(11) . . ?
C22 C21 H21A 111.1 . . ?
C20 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
O1 C19 C20 103.3(10) . . ?
O1 C19 H19A 111.1 . . ?
C20 C19 H19A 111.1 . . ?
O1 C19 H19B 111.1 . . ?
C20 C19 H19B 111.1 . . ?
H19A C19 H19B 109.1 . . ?
C21 C22 O1 106.7(9) . . ?
C21 C22 H22A 110.4 . . ?
O1 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
O1 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
O1 C19A C20 106.0(10) . . ?
O1 C19A H19C 110.5 . . ?
C20 C19A H19C 110.5 . . ?
O1 C19A H19D 110.5 . . ?
C20 C19A H19D 110.5 . . ?
H19C C19A H19D 108.7 . . ?
O1 C22A C21 104.3(11) . . ?
O1 C22A H22C 110.9 . . ?
C21 C22A H22C 110.9 . . ?
O1 C22A H22D 110.9 . . ?
C21 C22A H22D 110.9 . . ?
H22C C22A H22D 108.9 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.376 0.400 0.449 152 50 ' '
2 0.376 0.600 0.949 152 50 ' '
_platon_squeeze_details          ?


_refine_diff_density_max         0.512
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039914'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H48 Mg N4 P2'
_chemical_formula_sum            'C28 H48 Mg N4 P2'
_chemical_formula_weight         526.95

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.4962(4)
_cell_length_b                   11.4130(2)
_cell_length_c                   18.2113(6)
_cell_angle_alpha                90
_cell_angle_beta                 121.211(2)
_cell_angle_gamma                90
_cell_volume                     3110.18(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    24540
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.182
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.145
0 -1 0 0.207
0 1 1 0.167
0 -1 -1 0.198
-1 0 0 0.154
1 0 0 0.158
0 1 -1 0.174
0 -1 1 0.219
-1 -1 0 0.199


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24498
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.31
_reflns_number_total             6869
_reflns_number_gt                5647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0262P)²+2.1521P] 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         6869
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
P1 P 0.15087(3) 0.60397(4) 0.37908(3) 0.01931(10) Uani 1 1 d . . .
P2 P 0.36587(3) 1.00290(4) 0.54104(3) 0.01880(10) Uani 1 1 d . . .
Mg1 Mg 0.25865(3) 0.79978(5) 0.47036(3) 0.01727(12) Uani 1 1 d . . .
N11 N 0.26684(9) 0.98144(12) 0.43744(8) 0.0181(3) Uani 1 1 d . . .
H11 H 0.2218 1.0178 0.4375 0.022 Uiso 1 1 d R . .
N22 N 0.35789(9) 0.87125(11) 0.57686(9) 0.0189(3) Uani 1 1 d . . .
N1 N 0.24674(9) 0.66286(12) 0.37934(9) 0.0191(3) Uani 1 1 d . . .
H1 H 0.2249 0.6911 0.3197 0.023 Uiso 1 1 d R . .
C15 C 0.31455(11) 1.10912(14) 0.58048(10) 0.0209(3) Uani 1 1 d . . .
C26 C 0.50939(12) 0.78324(18) 0.65092(13) 0.0328(4) Uani 1 1 d . . .
H26A H 0.4886 0.7178 0.6122 0.039 Uiso 1 1 d R . .
H26B H 0.5579 0.7587 0.7059 0.039 Uiso 1 1 d R . .
H26C H 0.5296 0.8441 0.6286 0.039 Uiso 1 1 d R . .
N2 N 0.15261(9) 0.70499(12) 0.44543(9) 0.0189(3) Uani 1 1 d . . .
C25 C 0.43280(11) 0.82974(15) 0.66045(11) 0.0225(3) Uani 1 1 d . . .
C21 C 0.26647(11) 1.02757(14) 0.35971(10) 0.0210(3) Uani 1 1 d . . .
C16 C 0.33460(12) 1.22800(15) 0.58373(11) 0.0255(4) Uani 1 1 d . . .
H16 H 0.3753 1.2524 0.5685 0.031 Uiso 1 1 d R . .
C2 C 0.02117(11) 0.75611(15) 0.25043(12) 0.0261(4) Uani 1 1 d . . .
H2 H 0.0372 0.8101 0.2943 0.031 Uiso 1 1 d R . .
C7 C 0.32019(11) 0.57748(15) 0.39718(12) 0.0253(4) Uani 1 1 d . . .
C1 C 0.06540(11) 0.64915(15) 0.26859(11) 0.0218(3) Uani 1 1 d . . .
C23 C 0.17377(13) 1.00360(18) 0.28261(11) 0.0319(4) Uani 1 1 d . . .
H23A H 0.1621 0.9209 0.2776 0.038 Uiso 1 1 d R . .
H23B H 0.1706 1.0317 0.2314 0.038 Uiso 1 1 d R . .
H23C H 0.1301 1.0434 0.2903 0.038 Uiso 1 1 d R . .
C20 C 0.25532(12) 1.07535(16) 0.60581(11) 0.0262(4) Uani 1 1 d . . .
H20 H 0.2427 0.9963 0.6060 0.031 Uiso 1 1 d R . .
C17 C 0.29476(13) 1.31032(16) 0.60932(12) 0.0308(4) Uani 1 1 d . . .
H17 H 0.3088 1.3893 0.6113 0.037 Uiso 1 1 d R . .
C11 C 0.10554(11) 0.68120(15) 0.49202(11) 0.0236(4) Uani 1 1 d . . .
C6 C 0.03926(12) 0.56967(16) 0.20134(12) 0.0273(4) Uani 1 1 d . . .
H6 H 0.0677 0.4974 0.2122 0.033 Uiso 1 1 d R . .
C18 C 0.23445(13) 1.27505(17) 0.63221(11) 0.0309(4) Uani 1 1 d . . .
H18 H 0.2069 1.3303 0.6484 0.037 Uiso 1 1 d R . .
C24 C 0.28471(13) 1.15947(15) 0.36788(12) 0.0278(4) Uani 1 1 d . . .
H24A H 0.2399 1.1992 0.3740 0.033 Uiso 1 1 d R . .
H24B H 0.2830 1.1873 0.3173 0.033 Uiso 1 1 d R . .
H24C H 0.3426 1.1747 0.4173 0.033 Uiso 1 1 d R . .
C4 C -0.07166(12) 0.70354(19) 0.10161(12) 0.0336(4) Uani 1 1 d . . .
H4 H -0.1172 0.7216 0.0461 0.040 Uiso 1 1 d R . .
C19 C 0.21508(13) 1.15751(18) 0.63101(12) 0.0309(4) Uani 1 1 d . . .
H19 H 0.1749 1.1334 0.6469 0.037 Uiso 1 1 d R . .
C27 C 0.39739(13) 0.73075(16) 0.69088(12) 0.0305(4) Uani 1 1 d . . .
H27A H 0.3498 0.7596 0.6976 0.037 Uiso 1 1 d R . .
H27B H 0.4447 0.7015 0.7449 0.037 Uiso 1 1 d R . .
H27C H 0.3753 0.6687 0.6492 0.037 Uiso 1 1 d R . .
C13 C 0.14051(16) 0.56984(18) 0.54603(14) 0.0387(5) Uani 1 1 d . . .
H13A H 0.1273 0.5034 0.5090 0.046 Uiso 1 1 d R . .
H13B H 0.1125 0.5601 0.5791 0.046 Uiso 1 1 d R . .
H13C H 0.2040 0.5762 0.5840 0.046 Uiso 1 1 d R . .
C22 C 0.33701(13) 0.96298(17) 0.35057(13) 0.0310(4) Uani 1 1 d . . .
H22A H 0.3942 0.9724 0.4023 0.037 Uiso 1 1 d R . .
H22B H 0.3394 0.9947 0.3029 0.037 Uiso 1 1 d R . .
H22C H 0.3222 0.8812 0.3409 0.037 Uiso 1 1 d R . .
C3 C -0.04673(12) 0.78339(18) 0.16724(12) 0.0326(4) Uani 1 1 d . . .
H3 H -0.0756 0.8554 0.1558 0.039 Uiso 1 1 d R . .
C14 C 0.12420(14) 0.78361(18) 0.55250(14) 0.0353(4) Uani 1 1 d . . .
H14A H 0.1875 0.7910 0.5912 0.042 Uiso 1 1 d R . .
H14B H 0.0957 0.7699 0.5848 0.042 Uiso 1 1 d R . .
H14C H 0.1013 0.8545 0.5198 0.042 Uiso 1 1 d R . .
C9 C 0.28704(15) 0.48901(18) 0.32415(14) 0.0390(5) Uani 1 1 d . . .
H9A H 0.2395 0.4435 0.3214 0.047 Uiso 1 1 d R . .
H9B H 0.3352 0.4380 0.3342 0.047 Uiso 1 1 d R . .
H9C H 0.2654 0.5298 0.2709 0.047 Uiso 1 1 d R . .
C10 C 0.39773(12) 0.64710(18) 0.40372(14) 0.0337(4) Uani 1 1 d . . .
H10A H 0.3787 0.6850 0.3499 0.040 Uiso 1 1 d R . .
H10B H 0.4465 0.5951 0.4174 0.040 Uiso 1 1 d R . .
H10C H 0.4168 0.7052 0.4480 0.040 Uiso 1 1 d R . .
C5 C -0.02854(12) 0.59693(18) 0.11863(12) 0.0320(4) Uani 1 1 d . . .
H5 H -0.0449 0.5431 0.0746 0.038 Uiso 1 1 d R . .
C28 C 0.46866(13) 0.92632(17) 0.72859(12) 0.0327(4) Uani 1 1 d . . .
H28A H 0.4929 0.9884 0.7112 0.039 Uiso 1 1 d R . .
H28B H 0.5147 0.8949 0.7825 0.039 Uiso 1 1 d R . .
H28C H 0.4210 0.9564 0.7347 0.039 Uiso 1 1 d R . .
C8 C 0.34905(13) 0.51458(18) 0.48107(13) 0.0357(4) Uani 1 1 d . . .
H8A H 0.3704 0.5707 0.5268 0.043 Uiso 1 1 d R . .
H8B H 0.3958 0.4599 0.4930 0.043 Uiso 1 1 d R . .
H8C H 0.2989 0.4732 0.4763 0.043 Uiso 1 1 d R . .
C12 C 0.00530(13) 0.6703(2) 0.43036(15) 0.0473(6) Uani 1 1 d . . .
H12A H -0.0169 0.7400 0.3962 0.057 Uiso 1 1 d R . .
H12B H -0.0236 0.6600 0.4626 0.057 Uiso 1 1 d R . .
H12C H -0.0070 0.6039 0.3935 0.057 Uiso 1 1 d 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
P1 N2 1.6590(14) . ?
P1 N1 1.8048(14) . ?
P1 C1 1.8527(17) . ?
P1 Mg1 2.8400(7) . ?
P2 N22 1.6724(14) . ?
P2 N11 1.7983(14) . ?
P2 C15 1.8600(17) . ?
P2 Mg1 2.8369(7) . ?
Mg1 N2 1.9863(14) . ?
Mg1 N22 1.9879(14) . ?
Mg1 N11 2.1833(14) . ?
Mg1 N1 2.2079(14) . ?
N11 C21 1.507(2) . ?
N11 H11 0.8914 . ?
N22 C25 1.480(2) . ?
N1 C7 1.508(2) . ?
N1 H1 1.0001 . ?
C15 C20 1.390(2) . ?
C15 C16 1.395(2) . ?
C26 C25 1.533(2) . ?
C26 H26A 0.9601 . ?
C26 H26B 0.9599 . ?
C26 H26C 0.9598 . ?
N2 C11 1.482(2) . ?
C25 C27 1.524(2) . ?
C25 C28 1.530(2) . ?
C21 C22 1.519(2) . ?
C21 C23 1.522(2) . ?
C21 C24 1.530(2) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9299 . ?
C2 C1 1.390(2) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9299 . ?
C7 C8 1.518(3) . ?
C7 C10 1.523(3) . ?
C7 C9 1.525(3) . ?
C1 C6 1.397(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9601 . ?
C23 H23C 0.9599 . ?
C20 C19 1.386(3) . ?
C20 H20 0.9300 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9301 . ?
C11 C12 1.520(3) . ?
C11 C14 1.521(3) . ?
C11 C13 1.528(3) . ?
C6 C5 1.386(3) . ?
C6 H6 0.9301 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9301 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9601 . ?
C4 C5 1.380(3) . ?
C4 C3 1.382(3) . ?
C4 H4 0.9299 . ?
C19 H19 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9601 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9601 . ?
C22 H22C 0.9600 . ?
C3 H3 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9599 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9599 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9601 . ?
C5 H5 0.9300 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9599 . ?

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
N2 P1 N1 94.18(6) . . ?
N2 P1 C1 107.31(7) . . ?
N1 P1 C1 97.19(7) . . ?
N2 P1 Mg1 43.17(5) . . ?
N1 P1 Mg1 51.03(4) . . ?
C1 P1 Mg1 109.52(5) . . ?
N22 P2 N11 93.27(6) . . ?
N22 P2 C15 106.28(7) . . ?
N11 P2 C15 95.65(7) . . ?
N22 P2 Mg1 43.41(5) . . ?
N11 P2 Mg1 50.32(4) . . ?
C15 P2 Mg1 111.70(5) . . ?
N2 Mg1 N22 133.36(6) . . ?
N2 Mg1 N11 129.85(6) . . ?
N22 Mg1 N11 74.33(5) . . ?
N2 Mg1 N1 74.30(5) . . ?
N22 Mg1 N1 135.87(6) . . ?
N11 Mg1 N1 117.39(5) . . ?
N2 Mg1 P2 150.28(5) . . ?
N22 Mg1 P2 35.32(4) . . ?
N11 Mg1 P2 39.34(4) . . ?
N1 Mg1 P2 134.59(4) . . ?
N2 Mg1 P1 34.85(4) . . ?
N22 Mg1 P1 150.85(5) . . ?
N11 Mg1 P1 134.80(4) . . ?
N1 Mg1 P1 39.46(4) . . ?
P2 Mg1 P1 172.34(2) . . ?
C21 N11 P2 118.07(10) . . ?
C21 N11 Mg1 128.36(10) . . ?
P2 N11 Mg1 90.34(6) . . ?
C21 N11 H11 105.4 . . ?
P2 N11 H11 107.9 . . ?
Mg1 N11 H11 104.9 . . ?
C25 N22 P2 118.70(11) . . ?
C25 N22 Mg1 137.07(11) . . ?
P2 N22 Mg1 101.26(7) . . ?
C7 N1 P1 116.55(11) . . ?
C7 N1 Mg1 123.87(10) . . ?
P1 N1 Mg1 89.52(6) . . ?
C7 N1 H1 104.2 . . ?
P1 N1 H1 106.6 . . ?
Mg1 N1 H1 115.0 . . ?
C20 C15 C16 118.03(16) . . ?
C20 C15 P2 122.67(13) . . ?
C16 C15 P2 119.29(13) . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 N2 P1 118.93(11) . . ?
C11 N2 Mg1 134.37(11) . . ?
P1 N2 Mg1 101.98(7) . . ?
N22 C25 C27 107.52(14) . . ?
N22 C25 C28 112.08(14) . . ?
C27 C25 C28 108.19(15) . . ?
N22 C25 C26 110.76(14) . . ?
C27 C25 C26 109.17(15) . . ?
C28 C25 C26 109.04(15) . . ?
N11 C21 C22 108.97(13) . . ?
N11 C21 C23 106.70(13) . . ?
C22 C21 C23 110.46(15) . . ?
N11 C21 C24 110.69(13) . . ?
C22 C21 C24 110.35(14) . . ?
C23 C21 C24 109.60(15) . . ?
C17 C16 C15 120.95(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C1 C2 C3 120.74(17) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
N1 C7 C8 108.92(14) . . ?
N1 C7 C10 107.75(14) . . ?
C8 C7 C10 110.47(16) . . ?
N1 C7 C9 110.08(15) . . ?
C8 C7 C9 110.02(16) . . ?
C10 C7 C9 109.56(16) . . ?
C2 C1 C6 118.20(16) . . ?
C2 C1 P1 122.63(13) . . ?
C6 C1 P1 119.00(13) . . ?
C21 C23 H23A 109.7 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.2 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C20 C15 121.11(17) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.4 . . ?
C18 C17 C16 120.00(17) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N2 C11 C12 111.27(15) . . ?
N2 C11 C14 107.42(13) . . ?
C12 C11 C14 109.30(17) . . ?
N2 C11 C13 111.41(14) . . ?
C12 C11 C13 109.34(17) . . ?
C14 C11 C13 108.00(16) . . ?
C5 C6 C1 120.94(17) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C17 C18 C19 119.89(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 C3 119.78(18) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.2 . . ?
C18 C19 C20 119.99(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 119.9 . . ?
C25 C27 H27A 109.6 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.4 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.6 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.2 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.6 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C2 120.18(18) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C9 H9A 109.3 . . ?
C7 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.4 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C5 C6 120.17(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 119.8 . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.7 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.2 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.31
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039915'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H80 Br2 Mg2 N4 O2 P2'
_chemical_formula_sum            'C52 H80 Br2 Mg2 N4 O2 P2'
_chemical_formula_weight         1063.58

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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.1820(9)
_cell_length_b                   14.8989(10)
_cell_length_c                   16.3201(11)
_cell_angle_alpha                75.236(5)
_cell_angle_beta                 71.290(4)
_cell_angle_gamma                82.394(6)
_cell_volume                     2708.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    55364
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.620
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.205
0 0 -1 0.114
1 0 0 0.086
-1 0 0 0.085
0 -1 0 0.093
0 1 0 0.106
0 -1 -1 0.131
0 1 1 0.179
1 0 1 0.189
-1 0 -1 0.118
1 1 0 0.086
-1 -1 0 0.091


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55308
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.45
_reflns_number_total             12162
_reflns_number_gt                9711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0218P)²+2.6828P] 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         12162
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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
Br2 Br 0.39798(2) -0.088088(17) 0.049193(15) 0.02542(7) Uani 1 1 d . . .
Br1 Br 0.10843(2) 0.584147(17) 0.462853(15) 0.02470(6) Uani 1 1 d . . .
P2 P 0.37119(5) 0.07208(4) 0.27462(4) 0.01921(12) Uani 1 1 d . . .
P1 P 0.13575(5) 0.41870(4) 0.74393(4) 0.01892(12) Uani 1 1 d . . .
Mg1 Mg 0.00479(7) 0.49111(5) 0.61958(5) 0.01878(16) Uani 1 1 d . . .
Mg2 Mg 0.49564(7) 0.00464(5) 0.11711(5) 0.01831(16) Uani 1 1 d . . .
N1 N 0.04870(16) 0.37769(13) 0.70265(12) 0.0183(4) Uani 1 1 d . . .
O1 O -0.14397(14) 0.56724(11) 0.66651(11) 0.0234(4) Uani 1 1 d . . .
O2 O 0.64485(14) -0.07430(12) 0.12716(11) 0.0249(4) Uani 1 1 d . . .
N4 N 0.39135(17) -0.04734(13) 0.26372(12) 0.0202(4) Uani 1 1 d . . .
N3 N 0.44663(16) 0.11816(13) 0.16943(12) 0.0181(4) Uani 1 1 d . . .
N2 N 0.10921(17) 0.53946(13) 0.69366(12) 0.0199(4) Uani 1 1 d . . .
C7 C 0.00421(19) 0.28903(16) 0.75299(15) 0.0191(5) Uani 1 1 d . . .
C34 C 0.5770(2) 0.21393(17) 0.19795(15) 0.0225(5) Uani 1 1 d . . .
C27 C 0.2157(2) 0.09164(16) 0.28359(16) 0.0217(5) Uani 1 1 d . . .
C33 C 0.49120(19) 0.20610(16) 0.15881(14) 0.0189(5) Uani 1 1 d . . .
C42 C 0.3653(2) 0.28848(17) 0.05880(15) 0.0235(5) Uani 1 1 d . . .
H42 H 0.3541 0.2237 0.0616 0.028 Uiso 1 1 d R . .
C1 C 0.2878(2) 0.40189(16) 0.67569(16) 0.0214(5) Uani 1 1 d . . .
C2 C 0.3720(2) 0.40228(18) 0.71664(18) 0.0281(5) Uani 1 1 d . . .
H2 H 0.3492 0.4103 0.7746 0.034 Uiso 1 1 d R . .
C12 C -0.0797(2) 0.27909(17) 0.83789(15) 0.0221(5) Uani 1 1 d . . .
C38 C 0.4499(2) 0.28883(16) 0.10950(15) 0.0210(5) Uani 1 1 d . . .
C48 C 0.3077(2) -0.19943(17) 0.27746(18) 0.0299(6) Uani 1 1 d . . .
H48A H 0.3725 -0.2062 0.2267 0.036 Uiso 1 1 d R . .
H48B H 0.2402 -0.2224 0.2732 0.036 Uiso 1 1 d R . .
H48C H 0.3248 -0.2341 0.3306 0.036 Uiso 1 1 d R . .
C19 C 0.2138(2) 0.59378(16) 0.64255(16) 0.0248(5) Uani 1 1 d . . .
H19A H 0.2577 0.5671 0.5925 0.030 Uiso 1 1 d R . .
H19B H 0.2628 0.5885 0.6803 0.030 Uiso 1 1 d R . .
C28 C 0.1696(2) 0.11316(18) 0.21292(17) 0.0270(5) Uani 1 1 d . . .
H28 H 0.2191 0.1214 0.1551 0.032 Uiso 1 1 d R . .
C47 C 0.2848(2) -0.09694(17) 0.27975(17) 0.0243(5) Uani 1 1 d . . .
H47A H 0.2467 -0.0658 0.2355 0.029 Uiso 1 1 d R . .
H47B H 0.2319 -0.0921 0.3375 0.029 Uiso 1 1 d R . .
C8 C 0.0435(2) 0.20890(16) 0.71831(16) 0.0229(5) Uani 1 1 d . . .
C39 C 0.6406(2) 0.12973(18) 0.24143(17) 0.0271(5) Uani 1 1 d . . .
H39 H 0.6150 0.0740 0.2330 0.033 Uiso 1 1 d R . .
C36 C 0.5651(2) 0.38155(18) 0.14944(17) 0.0292(6) Uani 1 1 d . . .
H36 H 0.5863 0.4394 0.1489 0.035 Uiso 1 1 d R . .
C6 C 0.3244(2) 0.38902(18) 0.58958(17) 0.0284(5) Uani 1 1 d . . .
H6 H 0.2695 0.3883 0.5612 0.034 Uiso 1 1 d R . .
C37 C 0.4870(2) 0.37409(17) 0.10666(16) 0.0258(5) Uani 1 1 d . . .
H37 H 0.4588 0.4278 0.0744 0.031 Uiso 1 1 d R . .
C49 C 0.7603(2) -0.0395(2) 0.09635(19) 0.0325(6) Uani 1 1 d . . .
H49A H 0.7882 -0.0404 0.1460 0.039 Uiso 1 1 d R . .
H49B H 0.7611 0.0235 0.0606 0.039 Uiso 1 1 d R . .
C45 C 0.4631(2) -0.09940(18) 0.32188(16) 0.0278(5) Uani 1 1 d . . .
H45A H 0.5319 -0.0657 0.3084 0.033 Uiso 1 1 d R . .
H45B H 0.4884 -0.1594 0.3071 0.033 Uiso 1 1 d R . .
C30 C -0.0235(2) 0.11032(19) 0.3138(2) 0.0346(6) Uani 1 1 d . . .
H30 H -0.1034 0.1158 0.3237 0.041 Uiso 1 1 d R . .
C16 C -0.1377(2) 0.36096(18) 0.87814(16) 0.0270(5) Uani 1 1 d . . .
H16 H -0.1173 0.4178 0.8318 0.032 Uiso 1 1 d R . .
C31 C 0.0206(2) 0.0907(2) 0.38471(19) 0.0342(6) Uani 1 1 d . . .
H31 H -0.0291 0.0831 0.4424 0.041 Uiso 1 1 d R . .
C20 C 0.1846(3) 0.69622(18) 0.60852(19) 0.0343(6) Uani 1 1 d . . .
H20A H 0.1304 0.7020 0.5756 0.041 Uiso 1 1 d R . .
H20B H 0.2542 0.7260 0.5706 0.041 Uiso 1 1 d R . .
H20C H 0.1509 0.7253 0.6578 0.041 Uiso 1 1 d R . .
C13 C 0.1280(2) 0.21183(18) 0.62651(16) 0.0303(6) Uani 1 1 d . . .
H13 H 0.1398 0.2772 0.5961 0.036 Uiso 1 1 d R . .
C9 C 0.0042(2) 0.12242(18) 0.76926(18) 0.0299(6) Uani 1 1 d . . .
H9 H 0.0301 0.0701 0.7458 0.036 Uiso 1 1 d R . .
C32 C 0.1399(2) 0.08181(18) 0.36954(17) 0.0280(5) Uani 1 1 d . . .
H32 H 0.1697 0.0691 0.4174 0.034 Uiso 1 1 d R . .
C17 C -0.0957(3) 0.3669(2) 0.95547(18) 0.0411(7) Uani 1 1 d . . .
H17A H -0.1145 0.3118 1.0019 0.049 Uiso 1 1 d R . .
H17B H -0.1333 0.4204 0.9779 0.049 Uiso 1 1 d R . .
H17C H -0.0132 0.3725 0.9351 0.049 Uiso 1 1 d R . .
C43 C 0.2469(2) 0.3344(2) 0.1001(2) 0.0384(7) Uani 1 1 d . . .
H43A H 0.2191 0.3056 0.1621 0.046 Uiso 1 1 d R . .
H43B H 0.1928 0.3269 0.0709 0.046 Uiso 1 1 d R . .
H43C H 0.2547 0.3995 0.0930 0.046 Uiso 1 1 d R . .
C18 C -0.2702(2) 0.3580(2) 0.90882(19) 0.0369(7) Uani 1 1 d . . .
H18A H -0.2958 0.3495 0.8616 0.044 Uiso 1 1 d R . .
H18B H -0.3044 0.4152 0.9249 0.044 Uiso 1 1 d R . .
H18C H -0.2933 0.3072 0.9594 0.044 Uiso 1 1 d R . .
C10 C -0.0730(2) 0.11286(19) 0.85346(18) 0.0338(6) Uani 1 1 d . . .
H10 H -0.0958 0.0544 0.8877 0.041 Uiso 1 1 d R . .
C26 C -0.2554(2) 0.5262(2) 0.71124(16) 0.0295(6) Uani 1 1 d . . .
H26A H -0.2839 0.5320 0.7725 0.035 Uiso 1 1 d R . .
H26B H -0.2498 0.4610 0.7101 0.035 Uiso 1 1 d R . .
C35 C 0.6102(2) 0.30078(18) 0.19394(17) 0.0277(5) Uani 1 1 d . . .
H35 H 0.6648 0.3049 0.2215 0.033 Uiso 1 1 d R . .
C21 C 0.0309(2) 0.58459(18) 0.76544(16) 0.0257(5) Uani 1 1 d . . .
H21A H -0.0351 0.5465 0.7976 0.031 Uiso 1 1 d R . .
H21B H 0.0015 0.6443 0.7375 0.031 Uiso 1 1 d R . .
C41 C 0.7720(2) 0.1341(2) 0.1944(2) 0.0370(7) Uani 1 1 d . . .
H41A H 0.7863 0.1437 0.1315 0.044 Uiso 1 1 d R . .
H41B H 0.8110 0.0769 0.2157 0.044 Uiso 1 1 d R . .
H41C H 0.8006 0.1847 0.2067 0.044 Uiso 1 1 d R . .
C11 C -0.1149(2) 0.19099(19) 0.88641(17) 0.0303(6) Uani 1 1 d . . .
H11 H -0.1687 0.1848 0.9425 0.036 Uiso 1 1 d R . .
C4 C 0.5237(2) 0.3790(2) 0.5866(2) 0.0393(7) Uani 1 1 d . . .
H4 H 0.6022 0.3719 0.5567 0.047 Uiso 1 1 d R . .
C22 C 0.0854(2) 0.5997(2) 0.83214(18) 0.0355(6) Uani 1 1 d . . .
H22A H 0.1193 0.5419 0.8578 0.043 Uiso 1 1 d R . .
H22B H 0.0268 0.6234 0.8781 0.043 Uiso 1 1 d R . .
H22C H 0.1445 0.6437 0.8026 0.043 Uiso 1 1 d R . .
C44 C 0.4140(3) 0.3376(2) -0.03926(17) 0.0355(6) Uani 1 1 d . . .
H44A H 0.4300 0.4002 -0.0434 0.043 Uiso 1 1 d R . .
H44B H 0.3581 0.3384 -0.0697 0.043 Uiso 1 1 d R . .
H44C H 0.4843 0.3048 -0.0660 0.043 Uiso 1 1 d R . .
C14 C 0.2457(3) 0.1651(2) 0.6324(2) 0.0505(9) Uani 1 1 d . . .
H14A H 0.2754 0.1951 0.6658 0.061 Uiso 1 1 d R . .
H14B H 0.2991 0.1702 0.5738 0.061 Uiso 1 1 d R . .
H14C H 0.2364 0.1007 0.6616 0.061 Uiso 1 1 d R . .
C5 C 0.4415(2) 0.3778(2) 0.54518(19) 0.0358(6) Uani 1 1 d . . .
H5 H 0.4646 0.3692 0.4875 0.043 Uiso 1 1 d R . .
C29 C 0.0505(2) 0.12241(19) 0.22782(19) 0.0325(6) Uani 1 1 d . . .
H29 H 0.0205 0.1366 0.1800 0.039 Uiso 1 1 d R . .
C46 C 0.4022(3) -0.1156(2) 0.42109(18) 0.0398(7) Uani 1 1 d . . .
H46A H 0.3779 -0.0568 0.4370 0.048 Uiso 1 1 d R . .
H46B H 0.4545 -0.1489 0.4531 0.048 Uiso 1 1 d R . .
H46C H 0.3356 -0.1513 0.4359 0.048 Uiso 1 1 d R . .
C3 C 0.4889(2) 0.39105(19) 0.6722(2) 0.0360(7) Uani 1 1 d . . .
H3 H 0.5440 0.3914 0.7005 0.043 Uiso 1 1 d R . .
C23 C -0.1650(3) 0.66411(19) 0.6239(2) 0.0385(7) Uani 1 1 d . . .
H23A H -0.1235 0.6758 0.5609 0.046 Uiso 1 1 d R . .
H23B H -0.1393 0.7060 0.6499 0.046 Uiso 1 1 d R . .
C52 C 0.6573(3) -0.17355(19) 0.1297(2) 0.0456(8) Uani 1 1 d . . .
H52A H 0.6151 -0.1879 0.0937 0.055 Uiso 1 1 d R . .
H52B H 0.6273 -0.2091 0.1901 0.055 Uiso 1 1 d R . .
C40 C 0.6144(3) 0.1208(2) 0.34084(19) 0.0403(7) Uani 1 1 d . . .
H40A H 0.6402 0.1742 0.3507 0.048 Uiso 1 1 d R . .
H40B H 0.6542 0.0657 0.3654 0.048 Uiso 1 1 d R . .
H40C H 0.5323 0.1170 0.3691 0.048 Uiso 1 1 d R . .
C15 C 0.0790(4) 0.1676(2) 0.5718(2) 0.0549(10) Uani 1 1 d . . .
H15A H 0.0668 0.1033 0.6003 0.066 Uiso 1 1 d R . .
H15B H 0.1328 0.1722 0.5134 0.066 Uiso 1 1 d R . .
H15C H 0.0065 0.1994 0.5675 0.066 Uiso 1 1 d R . .
C24 C -0.2940(3) 0.6783(2) 0.6378(2) 0.0406(7) Uani 1 1 d . . .
H24A H -0.3313 0.7085 0.6867 0.049 Uiso 1 1 d R . .
H24B H -0.3109 0.7156 0.5847 0.049 Uiso 1 1 d R . .
C51 C 0.7845(3) -0.1970(2) 0.0932(2) 0.0453(8) Uani 1 1 d . . .
H51A H 0.7981 -0.2404 0.0552 0.054 Uiso 1 1 d R . .
H51B H 0.8186 -0.2237 0.1408 0.054 Uiso 1 1 d R . .
C25 C -0.3338(2) 0.5807(2) 0.65920(19) 0.0383(7) Uani 1 1 d . . .
H25A H -0.4147 0.5770 0.6944 0.046 Uiso 1 1 d R . .
H25B H -0.3228 0.5594 0.6056 0.046 Uiso 1 1 d R . .
C50 C 0.8338(3) -0.1057(2) 0.0418(2) 0.0436(7) Uani 1 1 d . . .
H50A H 0.9152 -0.1055 0.0372 0.052 Uiso 1 1 d R . .
H50B H 0.8253 -0.0903 -0.0174 0.052 Uiso 1 1 d 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
Br2 Mg2 2.5717(8) . ?
Br2 Mg2 2.6535(8) 2_655 ?
Br1 Mg1 2.5773(8) . ?
Br1 Mg1 2.7090(8) 2_566 ?
P2 N3 1.6785(19) . ?
P2 N4 1.810(2) . ?
P2 C27 1.841(2) . ?
P2 Mg2 2.8861(10) . ?
P1 N1 1.6708(19) . ?
P1 N2 1.811(2) . ?
P1 C1 1.852(2) . ?
P1 Mg1 2.8867(10) . ?
Mg1 N1 2.010(2) . ?
Mg1 O1 2.0409(18) . ?
Mg1 N2 2.296(2) . ?
Mg1 Br1 2.7090(8) 2_566 ?
Mg2 N3 2.022(2) . ?
Mg2 O2 2.0594(18) . ?
Mg2 N4 2.303(2) . ?
Mg2 Br2 2.6536(8) 2_655 ?
N1 C7 1.437(3) . ?
O1 C26 1.451(3) . ?
O1 C23 1.462(3) . ?
O2 C49 1.451(3) . ?
O2 C52 1.458(3) . ?
N4 C47 1.496(3) . ?
N4 C45 1.498(3) . ?
N3 C33 1.433(3) . ?
N2 C19 1.490(3) . ?
N2 C21 1.500(3) . ?
C7 C8 1.412(3) . ?
C7 C12 1.419(3) . ?
C34 C35 1.386(3) . ?
C34 C33 1.419(3) . ?
C34 C39 1.523(3) . ?
C27 C28 1.389(3) . ?
C27 C32 1.394(3) . ?
C33 C38 1.418(3) . ?
C42 C38 1.515(3) . ?
C42 C43 1.534(4) . ?
C42 C44 1.535(3) . ?
C42 H42 0.9799 . ?
C1 C6 1.387(4) . ?
C1 C2 1.393(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9301 . ?
C12 C11 1.391(3) . ?
C12 C16 1.517(3) . ?
C38 C37 1.389(3) . ?
C48 C47 1.523(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C19 C20 1.522(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C47 H47A 0.9699 . ?
C47 H47B 0.9701 . ?
C8 C9 1.394(3) . ?
C8 C13 1.515(3) . ?
C39 C40 1.523(4) . ?
C39 C41 1.539(4) . ?
C39 H39 0.9800 . ?
C36 C37 1.377(4) . ?
C36 C35 1.383(4) . ?
C36 H36 0.9300 . ?
C6 C5 1.387(4) . ?
C6 H6 0.9301 . ?
C37 H37 0.9300 . ?
C49 C50 1.506(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9699 . ?
C45 C46 1.519(4) . ?
C45 H45A 0.9699 . ?
C45 H45B 0.9701 . ?
C30 C31 1.378(4) . ?
C30 C29 1.385(4) . ?
C30 H30 0.9300 . ?
C16 C18 1.531(4) . ?
C16 C17 1.532(4) . ?
C16 H16 0.9801 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9299 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C13 C15 1.527(4) . ?
C13 C14 1.529(4) . ?
C13 H13 0.9801 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C32 H32 0.9301 . ?
C17 H17A 0.9601 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9602 . ?
C43 H43C 0.9601 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9601 . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C26 C25 1.502(4) . ?
C26 H26A 0.9699 . ?
C26 H26B 0.9701 . ?
C35 H35 0.9302 . ?
C21 C22 1.518(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9699 . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9601 . ?
C11 H11 0.9300 . ?
C4 C3 1.375(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9601 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C5 H5 0.9301 . ?
C29 H29 0.9299 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C3 H3 0.9300 . ?
C23 C24 1.508(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9701 . ?
C52 C51 1.499(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9699 . ?
C40 H40A 0.9601 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 C25 1.513(4) . ?
C24 H24A 0.9699 . ?
C24 H24B 0.9700 . ?
C51 C50 1.492(4) . ?
C51 H51A 0.9702 . ?
C51 H51B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9701 . ?
C50 H50A 0.9699 . ?
C50 H50B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mg2 Br2 Mg2 94.16(2) . 2_655 ?
Mg1 Br1 Mg1 94.50(2) . 2_566 ?
N3 P2 N4 96.14(9) . . ?
N3 P2 C27 107.79(10) . . ?
N4 P2 C27 98.88(10) . . ?
N3 P2 Mg2 43.24(7) . . ?
N4 P2 Mg2 52.91(6) . . ?
C27 P2 Mg2 110.09(8) . . ?
N1 P1 N2 94.98(9) . . ?
N1 P1 C1 108.47(10) . . ?
N2 P1 C1 98.82(10) . . ?
N1 P1 Mg1 42.72(7) . . ?
N2 P1 Mg1 52.67(7) . . ?
C1 P1 Mg1 105.85(8) . . ?
N1 Mg1 O1 118.50(8) . . ?
N1 Mg1 N2 72.89(8) . . ?
O1 Mg1 N2 95.44(7) . . ?
N1 Mg1 Br1 134.47(6) . . ?
O1 Mg1 Br1 106.45(5) . . ?
N2 Mg1 Br1 97.09(5) . . ?
N1 Mg1 Br1 101.40(6) . 2_566 ?
O1 Mg1 Br1 89.02(6) . 2_566 ?
N2 Mg1 Br1 173.96(6) . 2_566 ?
Br1 Mg1 Br1 85.50(2) . 2_566 ?
N1 Mg1 P1 34.34(6) . . ?
O1 Mg1 P1 114.83(6) . . ?
N2 Mg1 P1 38.83(5) . . ?
Br1 Mg1 P1 119.17(3) . . ?
Br1 Mg1 P1 135.29(3) 2_566 . ?
N3 Mg2 O2 121.14(8) . . ?
N3 Mg2 N4 73.47(7) . . ?
O2 Mg2 N4 95.03(7) . . ?
N3 Mg2 Br2 134.15(6) . . ?
O2 Mg2 Br2 104.22(6) . . ?
N4 Mg2 Br2 97.78(6) . . ?
N3 Mg2 Br2 98.80(6) . 2_655 ?
O2 Mg2 Br2 91.08(5) . 2_655 ?
N4 Mg2 Br2 171.89(6) . 2_655 ?
Br2 Mg2 Br2 85.84(2) . 2_655 ?
N3 Mg2 P2 34.66(5) . . ?
O2 Mg2 P2 113.26(6) . . ?
N4 Mg2 P2 38.81(5) . . ?
Br2 Mg2 P2 122.11(3) . . ?
Br2 Mg2 P2 133.39(3) 2_655 . ?
C7 N1 P1 114.47(14) . . ?
C7 N1 Mg1 138.99(15) . . ?
P1 N1 Mg1 102.94(10) . . ?
C26 O1 C23 108.17(19) . . ?
C26 O1 Mg1 122.76(15) . . ?
C23 O1 Mg1 122.55(15) . . ?
C49 O2 C52 107.90(19) . . ?
C49 O2 Mg2 125.21(15) . . ?
C52 O2 Mg2 122.19(17) . . ?
C47 N4 C45 111.40(18) . . ?
C47 N4 P2 117.28(15) . . ?
C45 N4 P2 107.71(16) . . ?
C47 N4 Mg2 115.81(14) . . ?
C45 N4 Mg2 114.42(14) . . ?
P2 N4 Mg2 88.28(8) . . ?
C33 N3 P2 113.30(15) . . ?
C33 N3 Mg2 138.03(15) . . ?
P2 N3 Mg2 102.11(9) . . ?
C19 N2 C21 111.11(19) . . ?
C19 N2 P1 116.33(15) . . ?
C21 N2 P1 107.73(15) . . ?
C19 N2 Mg1 119.84(15) . . ?
C21 N2 Mg1 111.09(14) . . ?
P1 N2 Mg1 88.50(8) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 N1 120.2(2) . . ?
C12 C7 N1 121.6(2) . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 C39 117.1(2) . . ?
C33 C34 C39 122.7(2) . . ?
C28 C27 C32 118.6(2) . . ?
C28 C27 P2 125.56(18) . . ?
C32 C27 P2 115.79(19) . . ?
C38 C33 C34 117.5(2) . . ?
C38 C33 N3 121.0(2) . . ?
C34 C33 N3 121.4(2) . . ?
C38 C42 C43 111.4(2) . . ?
C38 C42 C44 110.9(2) . . ?
C43 C42 C44 109.9(2) . . ?
C38 C42 H42 108.2 . . ?
C43 C42 H42 108.2 . . ?
C44 C42 H42 108.1 . . ?
C6 C1 C2 118.1(2) . . ?
C6 C1 P1 126.48(19) . . ?
C2 C1 P1 115.42(19) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.4 . . ?
C11 C12 C7 119.5(2) . . ?
C11 C12 C16 117.3(2) . . ?
C7 C12 C16 123.2(2) . . ?
C37 C38 C33 119.8(2) . . ?
C37 C38 C42 117.8(2) . . ?
C33 C38 C42 122.4(2) . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.8 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C19 C20 113.2(2) . . ?
N2 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N2 C19 H19B 108.9 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N4 C47 C48 114.3(2) . . ?
N4 C47 H47A 108.7 . . ?
C48 C47 H47A 109.0 . . ?
N4 C47 H47B 108.6 . . ?
C48 C47 H47B 108.4 . . ?
H47A C47 H47B 107.6 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 C13 117.3(2) . . ?
C7 C8 C13 122.9(2) . . ?
C34 C39 C40 112.8(2) . . ?
C34 C39 C41 109.6(2) . . ?
C40 C39 C41 110.7(2) . . ?
C34 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C41 C39 H39 107.8 . . ?
C37 C36 C35 118.3(2) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.8 . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.7 . . ?
C36 C37 C38 122.1(2) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 H37 118.9 . . ?
O2 C49 C50 104.2(2) . . ?
O2 C49 H49A 111.0 . . ?
C50 C49 H49A 110.6 . . ?
O2 C49 H49B 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 108.9 . . ?
N4 C45 C46 115.3(2) . . ?
N4 C45 H45A 108.6 . . ?
C46 C45 H45A 108.5 . . ?
N4 C45 H45B 108.3 . . ?
C46 C45 H45B 108.3 . . ?
H45A C45 H45B 107.5 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.8 . . ?
C12 C16 C18 111.6(2) . . ?
C12 C16 C17 112.2(2) . . ?
C18 C16 C17 109.8(2) . . ?
C12 C16 H16 107.7 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.8 . . ?
C30 C31 C32 119.6(3) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.1 . . ?
C19 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C13 C15 111.1(2) . . ?
C8 C13 C14 110.8(2) . . ?
C15 C13 C14 111.1(3) . . ?
C8 C13 H13 107.9 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.9 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.3 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.5 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.6 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C18 H18A 109.6 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O1 C26 C25 104.4(2) . . ?
O1 C26 H26A 111.0 . . ?
C25 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.9 . . ?
C36 C35 C34 121.8(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.2 . . ?
N2 C21 C22 115.9(2) . . ?
N2 C21 H21A 108.4 . . ?
C22 C21 H21A 108.2 . . ?
N2 C21 H21B 108.2 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.6 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.3 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.1 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.2 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.3 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.4 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 119.8 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 119.9 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.8 . . ?
O1 C23 C24 106.3(2) . . ?
O1 C23 H23A 110.2 . . ?
C24 C23 H23A 110.1 . . ?
O1 C23 H23B 110.9 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.6 . . ?
O2 C52 C51 106.7(2) . . ?
O2 C52 H52A 110.5 . . ?
C51 C52 H52A 110.2 . . ?
O2 C52 H52B 110.5 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 C15 H15A 109.4 . . ?
C13 C15 H15B 109.6 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C24 C25 103.8(2) . . ?
C23 C24 H24A 110.7 . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C50 C51 C52 104.1(2) . . ?
C50 C51 H51A 111.2 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 110.6 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 109.0 . . ?
C26 C25 C24 102.0(2) . . ?
C26 C25 H25A 111.4 . . ?
C24 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
C24 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C51 C50 C49 102.4(2) . . ?
C51 C50 H50A 111.6 . . ?
C49 C50 H50A 111.5 . . ?
C51 C50 H50B 110.9 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1039916'
_audit_update_record             
;
2014-12-17 deposited with the CCDC.
2015-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H40 Mg N4 O P2, C7 H8, C4 H8 O'
_chemical_formula_sum            'C51 H56 Mg N4 O2 P2'
_chemical_formula_weight         843.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   10.0290(7)
_cell_length_b                   12.7811(10)
_cell_length_c                   19.548(2)
_cell_angle_alpha                84.135(8)
_cell_angle_beta                 82.017(7)
_cell_angle_gamma                69.490(5)
_cell_volume                     2320.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    45934
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.203
-1 0 -1 0.241
0 0 1 0.072
0 0 -1 0.075
0 -1 0 0.109
0 1 0 0.072
-1 -1 0 0.265
1 1 0 0.186


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            45837
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10371
_reflns_number_gt                7802
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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     
'w=1/[σ²(Fo²)+(0.0714P)²+2.2622P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10371
_refine_ls_number_parameters     496
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.009
_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
P7 P 0.58751(6) 0.11039(5) 0.10548(3) 0.03165(14) Uani 1 1 d . . . . .
H7 H 0.5023 0.1236 0.0602 0.038 Uiso 1 1 d R U . . .
P1 P 0.62460(6) 0.04208(5) 0.37743(3) 0.03146(14) Uani 1 1 d . . . . .
H1 H 0.5949 -0.0182 0.4314 0.038 Uiso 1 1 d R U . . .
Mg1 Mg 0.54251(8) 0.06182(6) 0.24585(4) 0.03019(17) Uani 1 1 d . . . . .
O1 O 0.35627(18) 0.02616(16) 0.25218(8) 0.0421(4) Uani 1 1 d . . . . .
N3 N 0.5366(2) 0.19147(16) 0.16881(9) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.4894(2) 0.13071(16) 0.34436(9) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.6971(2) -0.03389(16) 0.31252(9) 0.0323(4) Uani 1 1 d . . . . .
N4 N 0.6180(2) -0.00841(16) 0.14799(9) 0.0346(4) Uani 1 1 d . . . . .
C19 C 0.4990(2) 0.30821(19) 0.16120(12) 0.0342(5) Uani 1 1 d . . . . .
C31 C 0.7319(2) 0.1306(2) 0.04679(12) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.8949(2) -0.1683(2) 0.24876(12) 0.0354(5) Uani 1 1 d . . . . .
H8 H 0.8581 -0.1333 0.2080 0.042 Uiso 1 1 d R U . . .
C7 C 0.8258(2) -0.12540(18) 0.31206(11) 0.0319(5) Uani 1 1 d . . . . .
C13 C 0.7447(3) 0.0979(2) 0.40881(12) 0.0364(5) Uani 1 1 d . . . . .
C25 C 0.6400(2) -0.1093(2) 0.11949(12) 0.0361(5) Uani 1 1 d . . . . .
C1 C 0.3744(2) 0.21299(19) 0.37872(12) 0.0337(5) Uani 1 1 d . . . . .
C26 C 0.6779(2) -0.1286(2) 0.04914(13) 0.0415(6) Uani 1 1 d . . . . .
H26 H 0.6875 -0.0712 0.0178 0.050 Uiso 1 1 d R U . . .
C20 C 0.4938(3) 0.3659(2) 0.21890(13) 0.0394(5) Uani 1 1 d . . . . .
H20 H 0.5198 0.3259 0.2603 0.047 Uiso 1 1 d R U . . .
C24 C 0.4622(3) 0.3707(2) 0.09925(14) 0.0461(6) Uani 1 1 d . . . . .
H24 H 0.4664 0.3345 0.0597 0.055 Uiso 1 1 d R U . . .
C2 C 0.3619(3) 0.2328(2) 0.44865(13) 0.0442(6) Uani 1 1 d . . . . .
H2 H 0.4335 0.1901 0.4757 0.053 Uiso 1 1 d R U . . .
C6 C 0.2644(3) 0.2802(2) 0.34006(13) 0.0400(5) Uani 1 1 d . . . . .
H6 H 0.2705 0.2682 0.2934 0.048 Uiso 1 1 d R U . . .
C11 C 1.0096(3) -0.2729(2) 0.36844(14) 0.0451(6) Uani 1 1 d . . . . .
H11 H 1.0483 -0.3073 0.4089 0.054 Uiso 1 1 d R U . . .
C12 C 0.8866(3) -0.1797(2) 0.37195(13) 0.0396(5) Uani 1 1 d . . . . .
H12 H 0.8437 -0.1527 0.4149 0.047 Uiso 1 1 d R U . . .
C30 C 0.6260(3) -0.1982(2) 0.16390(16) 0.0513(7) Uani 1 1 d . . . . .
H30 H 0.6012 -0.1880 0.2110 0.062 Uiso 1 1 d R U . . .
C36 C 0.8597(3) 0.1194(3) 0.07095(14) 0.0488(6) Uani 1 1 d . . . . .
H36 H 0.8714 0.0995 0.1174 0.059 Uiso 1 1 d R U . . .
C14 C 0.8142(3) 0.1567(2) 0.36247(15) 0.0479(6) Uani 1 1 d . . . . .
H14 H 0.7967 0.1676 0.3163 0.057 Uiso 1 1 d R U . . .
C9 C 1.0179(3) -0.2625(2) 0.24581(13) 0.0418(6) Uani 1 1 d . . . . .
H9 H 1.0616 -0.2902 0.2031 0.050 Uiso 1 1 d R U . . .
C37 C 0.2819(3) -0.0081(3) 0.31459(15) 0.0508(7) Uani 1 1 d . . . . .
H37A H 0.2286 0.0553 0.3422 0.061 Uiso 1 1 d R U . . .
H37B H 0.3488 -0.0640 0.3423 0.061 Uiso 1 1 d R U . . .
C33 C 0.8259(3) 0.1765(3) -0.06750(15) 0.0575(8) Uani 1 1 d . . . . .
H33 H 0.8146 0.1962 -0.1140 0.069 Uiso 1 1 d R U . . .
C21 C 0.4509(3) 0.4817(2) 0.21525(16) 0.0525(7) Uani 1 1 d . . . . .
H21 H 0.4475 0.5189 0.2543 0.063 Uiso 1 1 d R U . . .
C10 C 1.0763(3) -0.3156(2) 0.30565(14) 0.0451(6) Uani 1 1 d . . . . .
H10 H 1.1585 -0.3788 0.3036 0.054 Uiso 1 1 d R U . . .
C15 C 0.9092(3) 0.1990(3) 0.38427(18) 0.0576(7) Uani 1 1 d . . . . .
H15 H 0.9554 0.2381 0.3527 0.069 Uiso 1 1 d R U . . .
C27 C 0.7016(3) -0.2332(3) 0.02544(17) 0.0569(8) Uani 1 1 d . . . . .
H27 H 0.7281 -0.2449 -0.0214 0.068 Uiso 1 1 d R U . . .
C32 C 0.7153(3) 0.1584(2) -0.02307(13) 0.0487(7) Uani 1 1 d . . . . .
H32 H 0.6305 0.1640 -0.0398 0.058 Uiso 1 1 d R U . . .
C22 C 0.4128(4) 0.5421(2) 0.15392(18) 0.0614(8) Uani 1 1 d . . . . .
H22 H 0.3829 0.6198 0.1516 0.074 Uiso 1 1 d R U . . .
C4 C 0.1358(3) 0.3808(3) 0.43841(18) 0.0618(8) Uani 1 1 d . . . . .
H4 H 0.0563 0.4364 0.4583 0.074 Uiso 1 1 d R U . . .
C18 C 0.7724(4) 0.0820(3) 0.47714(15) 0.0607(8) Uani 1 1 d . . . . .
H18 H 0.7269 0.0428 0.5090 0.073 Uiso 1 1 d R U . . .
C29 C 0.6484(4) -0.3013(3) 0.1391(2) 0.0687(10) Uani 1 1 d . . . . .
H29 H 0.6377 -0.3593 0.1696 0.082 Uiso 1 1 d R U . . .
C5 C 0.1476(3) 0.3632(2) 0.36946(17) 0.0523(7) Uani 1 1 d . . . . .
H5 H 0.0769 0.4073 0.3423 0.063 Uiso 1 1 d R U . . .
C3 C 0.2416(4) 0.3164(3) 0.47797(15) 0.0587(8) Uani 1 1 d . . . . .
H3 H 0.2333 0.3287 0.5247 0.070 Uiso 1 1 d R U . . .
C16 C 0.9350(3) 0.1833(3) 0.45234(19) 0.0638(9) Uani 1 1 d . . . . .
H16 H 0.9989 0.2121 0.4669 0.077 Uiso 1 1 d R U . . .
C39 C 0.1403(3) 0.0153(3) 0.22427(18) 0.0673(9) Uani 1 1 d . . . . .
H39A H 0.1073 -0.0225 0.1932 0.081 Uiso 1 1 d R U . . .
H39B H 0.0656 0.0857 0.2353 0.081 Uiso 1 1 d R U . . .
C28 C 0.6853(4) -0.3189(3) 0.0698(2) 0.0717(11) Uani 1 1 d . . . . .
H28 H 0.7006 -0.3882 0.0531 0.086 Uiso 1 1 d R U . . .
C34 C 0.9520(3) 0.1668(3) -0.04297(16) 0.0607(8) Uani 1 1 d . . . . .
H34 H 1.0259 0.1793 -0.0731 0.073 Uiso 1 1 d R U . . .
C35 C 0.9699(3) 0.1378(3) 0.02604(16) 0.0602(8) Uani 1 1 d . . . . .
H35 H 1.0555 0.1309 0.0424 0.072 Uiso 1 1 d R U . . .
C40 C 0.2772(3) 0.0333(3) 0.19361(15) 0.0580(8) Uani 1 1 d . . . . .
H40A H 0.3314 -0.0239 0.1617 0.070 Uiso 1 1 d R U . . .
H40B H 0.2571 0.1061 0.1690 0.070 Uiso 1 1 d R U . . .
C38 C 0.1819(4) -0.0563(3) 0.2893(2) 0.0703(9) Uani 1 1 d . . . . .
H38A H 0.0992 -0.0509 0.3228 0.084 Uiso 1 1 d R U . . .
H38B H 0.2306 -0.1340 0.2788 0.084 Uiso 1 1 d R U . . .
C23 C 0.4199(4) 0.4870(2) 0.09638(17) 0.0600(8) Uani 1 1 d . . . . .
H23 H 0.3957 0.5279 0.0550 0.072 Uiso 1 1 d R U . . .
C17 C 0.8679(4) 0.1253(4) 0.49843(18) 0.0770(11) Uani 1 1 d . . . . .
H17 H 0.8860 0.1148 0.5445 0.092 Uiso 1 1 d R U . . .
C47 C 0.5949(5) 0.7026(4) 0.3551(2) 0.0838(11) Uani 1 1 d . U . . .
H47 H 0.5893 0.7770 0.3488 0.101 Uiso 1 1 d R U . . .
C48 C 0.7216(5) 0.6180(4) 0.3315(2) 0.0830(11) Uani 1 1 d . U . . .
H48 H 0.8000 0.6335 0.3075 0.100 Uiso 1 1 d R U . . .
C46 C 0.4825(5) 0.6774(3) 0.3878(2) 0.0843(11) Uani 1 1 d . U . . .
H46 H 0.3995 0.7353 0.4021 0.101 Uiso 1 1 d R U . . .
C45 C 0.4866(5) 0.5675(4) 0.4005(2) 0.0848(13) Uani 1 1 d . U . . .
C51 C 0.3670(6) 0.5381(5) 0.4332(3) 0.1203(19) Uani 1 1 d . U . . .
H51A H 0.2981 0.5514 0.4009 0.144 Uiso 1 1 d R U . . .
H51B H 0.3237 0.5829 0.4722 0.144 Uiso 1 1 d R U . . .
H51C H 0.3989 0.4604 0.4486 0.144 Uiso 1 1 d R U . . .
C50 C 0.6120(5) 0.4848(4) 0.3760(3) 0.0957(14) Uani 1 1 d . U . . .
H50 H 0.6200 0.4097 0.3807 0.115 Uiso 1 1 d R U . . .
C49 C 0.7196(6) 0.5158(5) 0.3454(3) 0.1122(17) Uani 1 1 d . U . . .
H49 H 0.8042 0.4585 0.3322 0.135 Uiso 1 1 d 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
P7 N4 1.605(2) . ?
P7 N3 1.6073(19) . ?
P7 C31 1.794(2) . ?
P7 Mg1 2.7609(9) . ?
P7 H7 1.2726 . ?
P1 N1 1.5988(19) . ?
P1 N2 1.6069(19) . ?
P1 C13 1.798(2) . ?
P1 Mg1 2.7691(9) . ?
P1 H1 1.3058 . ?
Mg1 O1 2.0573(18) . ?
Mg1 N3 2.113(2) . ?
Mg1 N1 2.1214(19) . ?
Mg1 N2 2.123(2) . ?
Mg1 N4 2.124(2) . ?
O1 C37 1.451(3) . ?
O1 C40 1.459(3) . ?
N3 C19 1.402(3) . ?
N1 C1 1.403(3) . ?
N2 C7 1.406(3) . ?
N4 C25 1.391(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.400(3) . ?
C31 C36 1.383(4) . ?
C31 C32 1.393(3) . ?
C8 C9 1.389(3) . ?
C8 C7 1.395(3) . ?
C8 H8 0.9300 . ?
C7 C12 1.400(3) . ?
C13 C18 1.382(4) . ?
C13 C14 1.387(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.398(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.400(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9301 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9299 . ?
C24 C23 1.393(4) . ?
C24 H24 0.9299 . ?
C2 C3 1.398(4) . ?
C2 H2 0.9301 . ?
C6 C5 1.376(4) . ?
C6 H6 0.9300 . ?
C11 C10 1.380(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9299 . ?
C30 C29 1.384(4) . ?
C30 H30 0.9300 . ?
C36 C35 1.385(4) . ?
C36 H36 0.9301 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9301 . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C37 C38 1.504(4) . ?
C37 H37A 0.9701 . ?
C37 H37B 0.9700 . ?
C33 C34 1.375(5) . ?
C33 C32 1.382(4) . ?
C33 H33 0.9302 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C10 H10 0.9300 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9300 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9299 . ?
C32 H32 0.9300 . ?
C22 C23 1.367(5) . ?
C22 H22 0.9301 . ?
C4 C3 1.374(5) . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C18 C17 1.387(4) . ?
C18 H18 0.9300 . ?
C29 C28 1.374(5) . ?
C29 H29 0.9300 . ?
C5 H5 0.9299 . ?
C3 H3 0.9300 . ?
C16 C17 1.364(5) . ?
C16 H16 0.9299 . ?
C39 C40 1.503(4) . ?
C39 C38 1.506(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C28 H28 0.9298 . ?
C34 C35 1.381(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9702 . ?
C38 H38A 0.9699 . ?
C38 H38B 0.9697 . ?
C23 H23 0.9299 . ?
C17 H17 0.9300 . ?
C47 C46 1.339(6) . ?
C47 C48 1.405(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.314(6) . ?
C48 H48 0.9298 . ?
C46 C45 1.389(6) . ?
C46 H46 0.9299 . ?
C45 C50 1.390(6) . ?
C45 C51 1.429(6) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9602 . ?
C50 C49 1.323(7) . ?
C50 H50 0.9298 . ?
C49 H49 0.9300 . ?

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
N4 P7 N3 99.56(10) . . ?
N4 P7 C31 117.45(11) . . ?
N3 P7 C31 113.96(11) . . ?
N4 P7 Mg1 50.07(7) . . ?
N3 P7 Mg1 49.68(7) . . ?
C31 P7 Mg1 135.76(8) . . ?
N4 P7 H7 112.0 . . ?
N3 P7 H7 118.7 . . ?
C31 P7 H7 96.4 . . ?
Mg1 P7 H7 127.8 . . ?
N1 P1 N2 99.52(10) . . ?
N1 P1 C13 116.48(11) . . ?
N2 P1 C13 112.95(11) . . ?
N1 P1 Mg1 49.73(7) . . ?
N2 P1 Mg1 49.80(7) . . ?
C13 P1 Mg1 129.41(8) . . ?
N1 P1 H1 115.6 . . ?
N2 P1 H1 110.9 . . ?
C13 P1 H1 101.8 . . ?
Mg1 P1 H1 128.5 . . ?
O1 Mg1 N3 109.14(8) . . ?
O1 Mg1 N1 93.25(7) . . ?
N3 Mg1 N1 108.89(8) . . ?
O1 Mg1 N2 117.43(8) . . ?
N3 Mg1 N2 133.42(8) . . ?
N1 Mg1 N2 70.42(7) . . ?
O1 Mg1 N4 92.46(8) . . ?
N3 Mg1 N4 70.76(8) . . ?
N1 Mg1 N4 174.03(8) . . ?
N2 Mg1 N4 105.30(8) . . ?
O1 Mg1 P7 101.05(5) . . ?
N3 Mg1 P7 35.45(5) . . ?
N1 Mg1 P7 144.29(6) . . ?
N2 Mg1 P7 127.60(6) . . ?
N4 Mg1 P7 35.43(5) . . ?
O1 Mg1 P1 108.91(5) . . ?
N3 Mg1 P1 127.69(6) . . ?
N1 Mg1 P1 35.10(5) . . ?
N2 Mg1 P1 35.32(5) . . ?
N4 Mg1 P1 140.41(6) . . ?
P7 Mg1 P1 150.03(3) . . ?
C37 O1 C40 109.32(19) . . ?
C37 O1 Mg1 126.11(15) . . ?
C40 O1 Mg1 124.56(16) . . ?
C19 N3 P7 124.28(16) . . ?
C19 N3 Mg1 140.75(15) . . ?
P7 N3 Mg1 94.87(9) . . ?
C1 N1 P1 126.99(16) . . ?
C1 N1 Mg1 137.40(15) . . ?
P1 N1 Mg1 95.17(9) . . ?
C7 N2 P1 124.30(15) . . ?
C7 N2 Mg1 140.71(15) . . ?
P1 N2 Mg1 94.88(9) . . ?
C25 N4 P7 125.16(16) . . ?
C25 N4 Mg1 137.11(16) . . ?
P7 N4 Mg1 94.50(9) . . ?
C20 C19 C24 118.0(2) . . ?
C20 C19 N3 118.4(2) . . ?
C24 C19 N3 123.6(2) . . ?
C36 C31 C32 119.8(2) . . ?
C36 C31 P7 120.01(18) . . ?
C32 C31 P7 120.19(19) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C7 C12 117.5(2) . . ?
C8 C7 N2 118.7(2) . . ?
C12 C7 N2 123.8(2) . . ?
C18 C13 C14 119.0(2) . . ?
C18 C13 P1 122.2(2) . . ?
C14 C13 P1 118.77(18) . . ?
N4 C25 C30 118.1(2) . . ?
N4 C25 C26 124.5(2) . . ?
C30 C25 C26 117.4(2) . . ?
C2 C1 C6 117.7(2) . . ?
C2 C1 N1 124.7(2) . . ?
C6 C1 N1 117.6(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.9 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.3 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 119.9 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.0 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.6 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.5 . . ?
C35 C36 C31 120.1(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.7 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.4 . . ?
O1 C37 C38 104.8(2) . . ?
O1 C37 H37A 110.9 . . ?
C38 C37 H37A 110.6 . . ?
O1 C37 H37B 110.9 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.8 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 119.8 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C23 C22 C21 119.7(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 120.3 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 119.9 . . ?
C13 C18 C17 119.9(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 119.8 . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.8 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 120.2 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 119.7 . . ?
C40 C39 C38 103.1(3) . . ?
C40 C39 H39A 111.5 . . ?
C38 C39 H39A 111.4 . . ?
C40 C39 H39B 111.1 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 109.1 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.9 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.0 . . ?
O1 C40 C39 105.5(2) . . ?
O1 C40 H40A 110.6 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.8 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
C39 C38 C37 102.5(2) . . ?
C39 C38 H38A 111.7 . . ?
C37 C38 H38A 111.7 . . ?
C39 C38 H38B 110.7 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C46 C47 C48 120.9(4) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 114.6(5) . . ?
C49 C48 H48 122.9 . . ?
C47 C48 H48 122.5 . . ?
C47 C46 C45 121.7(4) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 119.3 . . ?
C46 C45 C50 116.7(4) . . ?
C46 C45 C51 123.0(5) . . ?
C50 C45 C51 120.2(4) . . ?
C45 C51 H51A 109.6 . . ?
C45 C51 H51B 109.3 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 H50 120.8 . . ?
C45 C50 H50 121.0 . . ?
C48 C49 C50 127.8(6) . . ?
C48 C49 H49 115.9 . . ?
C50 C49 H49 116.3 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 312 87 ' '
_platon_squeeze_details          ?


_refine_diff_density_max         0.795
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.054

