# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431026'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C4 H12 Mg4 O28 P4), C2 H10 N2'
_chemical_formula_sum            'C4 H16 Mg2 N2 O14 P2'
_chemical_formula_weight         426.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h14n2o3mg1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.4112(3)
_cell_length_b                   14.2338(7)
_cell_length_c                   8.9052(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.922(5)
_cell_angle_gamma                90
_cell_volume                     682.24(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.5220
_cell_measurement_theta_min      3.6640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             440
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2938
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.672
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00   -6.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -77.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega  -88.00    8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -19.0000 -120.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       19.2361  -57.0000  -30.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0502098000
_diffrn_orient_matrix_UB_12      -0.0244276000
_diffrn_orient_matrix_UB_13      -0.0656423000
_diffrn_orient_matrix_UB_21      -0.1182243000
_diffrn_orient_matrix_UB_22      0.0199901000
_diffrn_orient_matrix_UB_23      0.0072500000
_diffrn_orient_matrix_UB_31      0.0295262000
_diffrn_orient_matrix_UB_32      0.0385632000
_diffrn_orient_matrix_UB_33      -0.0452881000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1185
_reflns_number_total             1394
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.3107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 OW1(HW1A,HW1B)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C)
2.d Tetrahedral OH refined with riding coordinates:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.69495(15) 0.17970(5) 0.47691(9) 0.0112(2) Uani 1 1 d . . . . .
P1 P 0.14953(11) 0.17364(4) 0.24878(7) 0.01007(19) Uani 1 1 d . . . . .
O1 O 0.4132(3) 0.19775(12) 0.31274(19) 0.0165(4) Uani 1 1 d . . . . .
OW1 O 0.9716(3) 0.15067(12) 0.65803(19) 0.0186(4) Uani 1 1 d . . . . .
HW1A H 0.9874 0.2046 0.7007 0.028 Uiso 1 1 d R . . . .
HW1B H 1.1086 0.1428 0.6203 0.028 Uiso 1 1 d R . . . .
O2 O 0.1115(3) 0.19795(11) 0.08093(18) 0.0145(4) Uani 1 1 d . . . . .
O3 O 0.1289(3) 0.06142(11) 0.25453(19) 0.0162(4) Uani 1 1 d . . . . .
H3 H 0.0111 0.0466 0.3005 0.024 Uiso 1 1 calc R . . . .
O4 O -0.0440(3) 0.21656(12) 0.33847(19) 0.0167(4) Uani 1 1 d . . . . .
O5 O 0.7427(3) 0.03973(11) 0.40555(19) 0.0149(4) Uani 1 1 d . . . . .
O6 O 0.5548(3) -0.10047(11) 0.39705(19) 0.0151(4) Uani 1 1 d . . . . .
N1 N -0.3085(4) 0.10159(15) -0.0636(2) 0.0195(5) Uani 1 1 d . . . . .
H1A H -0.1768 0.1313 -0.0178 0.029 Uiso 1 1 calc R . . . .
H1B H -0.2690 0.0762 -0.1493 0.029 Uiso 1 1 calc R . . . .
H1C H -0.4322 0.1423 -0.0838 0.029 Uiso 1 1 calc R . . . .
C1 C 0.5859(4) -0.01756(16) 0.4426(3) 0.0116(5) Uani 1 1 d . . . . .
C2 C -0.3880(5) 0.02602(18) 0.0372(3) 0.0181(6) Uani 1 1 d . . . . .
H2A H -0.4286 0.0536 0.1312 0.022 Uiso 1 1 calc R . . . .
H2B H -0.2522 -0.0178 0.0604 0.022 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0169(19) . ?
Mg1 OW1 2.1249(19) . ?
Mg1 O2 2.0448(17) 4_666 ?
Mg1 O4 2.0372(17) 1_655 ?
Mg1 O5 2.1150(17) . ?
Mg1 O6 2.1613(18) 3_656 ?
P1 O1 1.5199(18) . ?
P1 O2 1.5274(17) . ?
P1 O3 1.6024(17) . ?
P1 O4 1.5101(16) . ?
OW1 HW1A 0.8572 . ?
OW1 HW1B 0.8522 . ?
O2 Mg1 2.0448(17) 4_565 ?
O3 H3 0.8200 . ?
O4 Mg1 2.0372(17) 1_455 ?
O5 C1 1.246(3) . ?
O6 Mg1 2.1613(18) 3_656 ?
O6 C1 1.253(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.492(3) . ?
C1 C1 1.535(4) 3_656 ?
C2 C2 1.514(5) 3_455 ?
C2 H2A 0.9700 . ?
C2 H2B 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
O1 Mg1 OW1 174.67(8) . . ?
O1 Mg1 O2 91.96(7) . 4_666 ?
O1 Mg1 O4 92.75(8) . 1_655 ?
O1 Mg1 O5 90.51(7) . . ?
O1 Mg1 O6 88.65(7) . 3_656 ?
OW1 Mg1 O6 86.20(7) . 3_656 ?
O2 Mg1 OW1 89.60(7) 4_666 . ?
O2 Mg1 O5 167.93(7) 4_666 . ?
O2 Mg1 O6 91.72(7) 4_666 3_656 ?
O4 Mg1 OW1 91.79(8) 1_655 . ?
O4 Mg1 O2 104.72(7) 1_655 4_666 ?
O4 Mg1 O5 86.95(7) 1_655 . ?
O4 Mg1 O6 163.44(7) 1_655 3_656 ?
O5 Mg1 OW1 86.93(7) . . ?
O5 Mg1 O6 76.53(6) . 3_656 ?
O1 P1 O2 110.00(10) . . ?
O1 P1 O3 106.20(10) . . ?
O2 P1 O3 104.74(9) . . ?
O4 P1 O1 112.69(10) . . ?
O4 P1 O2 113.28(10) . . ?
O4 P1 O3 109.39(9) . . ?
P1 O1 Mg1 148.54(11) . . ?
Mg1 OW1 HW1A 101.1 . . ?
Mg1 OW1 HW1B 107.4 . . ?
HW1A OW1 HW1B 103.9 . . ?
P1 O2 Mg1 128.51(10) . 4_565 ?
P1 O3 H3 109.5 . . ?
P1 O4 Mg1 141.06(11) . 1_455 ?
C1 O5 Mg1 115.42(14) . . ?
C1 O6 Mg1 113.16(14) . 3_656 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
O5 C1 O6 127.1(2) . . ?
O5 C1 C1 116.0(2) . 3_656 ?
O6 C1 C1 116.9(2) . 3_656 ?
N1 C2 C2 110.9(3) . 3_455 ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C2 C2 H2A 109.5 3_455 . ?
C2 C2 H2B 109.5 3_455 . ?
H2A C2 H2B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C1 O6 169.6(2) . . . . ?
Mg1 O5 C1 C1 -10.9(3) . . . 3_656 ?
Mg1 O6 C1 O5 169.6(2) 3_656 . . . ?
Mg1 O6 C1 C1 -9.9(3) 3_656 . . 3_656 ?
O1 P1 O2 Mg1 -49.45(15) . . . 4_565 ?
O1 P1 O4 Mg1 -111.66(18) . . . 1_455 ?
O2 P1 O1 Mg1 -160.37(19) . . . . ?
O2 P1 O4 Mg1 122.65(18) . . . 1_455 ?
O3 P1 O1 Mg1 -47.6(2) . . . . ?
O3 P1 O2 Mg1 -163.19(12) . . . 4_565 ?
O3 P1 O4 Mg1 6.2(2) . . . 1_455 ?
O4 P1 O1 Mg1 72.2(2) . . . . ?
O4 P1 O2 Mg1 77.67(15) . . . 4_565 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431027'
_audit_update_record             
;
2015-11-09 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C4 H12 Mg4 O28 P4), C3 N2'
_chemical_formula_sum            'C5 H18 Mg2 N2 O14 P2'
_chemical_formula_weight         440.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         c8h12n4o2mg1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.4134(2)
_cell_length_b                   15.2590(6)
_cell_length_c                   9.0176(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.704(4)
_cell_angle_gamma                90
_cell_volume                     742.37(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1446
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.5900
_cell_measurement_theta_min      3.9990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   24.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   33.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       19.3143  -57.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   40.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -       19.3143  -57.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  4 omega  -90.00  -63.00   1.0000    1.2000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -38.0000  120.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1101660000
_diffrn_orient_matrix_UB_12      -0.0246115000
_diffrn_orient_matrix_UB_13      -0.0161169000
_diffrn_orient_matrix_UB_21      0.0508081000
_diffrn_orient_matrix_UB_22      -0.0185091000
_diffrn_orient_matrix_UB_23      -0.0629400000
_diffrn_orient_matrix_UB_31      0.0507135000
_diffrn_orient_matrix_UB_32      -0.0348325000
_diffrn_orient_matrix_UB_33      0.0447538000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1310
_reflns_number_total             1517
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+1.7185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Sof(N1A)=1-FVAR(1)
 Sof(N1)=FVAR(1)
 Fixed Sof: C3(0.5)
3.a Riding coordinates:
 OW1(HW1A,HW1B)
3.b Tetrahedral OH refined with riding coordinates:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.17920(18) 0.67327(7) 0.49178(11) 0.0129(3) Uani 1 1 d . . . . .
P1 P 0.14944(14) 0.81834(5) 0.76618(9) 0.0131(2) Uani 1 1 d . . . . .
O1 O 0.1125(4) 0.78509(15) 0.6065(2) 0.0193(5) Uani 1 1 d . . . . .
O2 O -0.0516(4) 0.78660(15) 0.8608(3) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.4090(4) 0.79556(16) 0.8310(3) 0.0213(5) Uani 1 1 d . . . . .
O4 O 0.1332(4) 0.92252(15) 0.7568(3) 0.0227(6) Uani 1 1 d . . . . .
H4 H 0.0159 0.9396 0.8010 0.034 Uiso 1 1 calc R . . . .
O5 O 0.2398(4) 0.54410(14) 0.4084(3) 0.0200(5) Uani 1 1 d . . . . .
O6 O 0.0821(4) 0.40806(14) 0.4014(3) 0.0186(5) Uani 1 1 d . . . . .
OW1 O 0.4550(4) 0.64639(16) 0.6694(3) 0.0218(5) Uani 1 1 d . . . . .
HW1A H 0.5939 0.6296 0.6423 0.033 Uiso 1 1 d R . . . .
HW1B H 0.4877 0.6912 0.7236 0.033 Uiso 1 1 d R . . . .
C1 C 0.0932(5) 0.4859(2) 0.4449(3) 0.0144(6) Uani 1 1 d . . . . .
C2 C 0.359(2) 1.0629(6) 0.5032(15) 0.154(5) Uani 1 1 d . . . . .
C3 C 0.4059(19) 0.9891(6) 0.4633(9) 0.048(2) Uani 0.5 1 d . . P A .
N1 N 0.3546(11) 1.1521(4) 0.4655(10) 0.027(2) Uani 0.584(19) 1 d . . P A 1
N1A N 0.2951(17) 1.1302(6) 0.5498(13) 0.026(3) Uani 0.416(19) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.043(2) . ?
Mg1 O2 2.043(2) 4_675 ?
Mg1 O3 2.030(2) 4_575 ?
Mg1 O5 2.144(2) . ?
Mg1 O6 2.166(2) 3_566 ?
Mg1 OW1 2.138(2) . ?
P1 O1 1.525(2) . ?
P1 O2 1.516(2) . ?
P1 O3 1.517(2) . ?
P1 O4 1.594(2) . ?
O2 Mg1 2.043(2) 4_576 ?
O3 Mg1 2.030(2) 4_676 ?
O4 H4 0.8200 . ?
O5 C1 1.253(4) . ?
O6 Mg1 2.166(2) 3_566 ?
O6 C1 1.251(4) . ?
OW1 HW1A 0.8495 . ?
OW1 HW1B 0.8506 . ?
C1 C1 1.534(6) 3_566 ?
C2 C3 1.215(14) . ?
C2 C3 1.509(13) 3_676 ?
C2 N1 1.403(10) . ?
C2 N1A 1.172(13) . ?
C3 C2 1.509(13) 3_676 ?
C3 C3 1.21(2) 3_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 101.91(10) . 4_675 ?
O1 Mg1 O5 169.67(10) . . ?
O1 Mg1 O6 95.99(10) . 3_566 ?
O1 Mg1 OW1 85.56(10) . . ?
O2 Mg1 O5 86.33(9) 4_675 . ?
O2 Mg1 O6 162.05(10) 4_675 3_566 ?
O2 Mg1 OW1 90.19(10) 4_675 . ?
O3 Mg1 O1 91.08(10) 4_575 . ?
O3 Mg1 O2 91.33(10) 4_575 4_675 ?
O3 Mg1 O5 94.98(10) 4_575 . ?
O3 Mg1 O6 89.62(10) 4_575 3_566 ?
O3 Mg1 OW1 176.54(11) 4_575 . ?
O5 Mg1 O6 75.73(9) . 3_566 ?
OW1 Mg1 O5 88.21(10) . . ?
OW1 Mg1 O6 89.90(10) . 3_566 ?
O1 P1 O4 106.24(13) . . ?
O2 P1 O1 112.37(14) . . ?
O2 P1 O3 113.26(14) . . ?
O2 P1 O4 108.02(13) . . ?
O3 P1 O1 109.46(13) . . ?
O3 P1 O4 107.10(14) . . ?
P1 O1 Mg1 137.84(14) . . ?
P1 O2 Mg1 143.93(15) . 4_576 ?
P1 O3 Mg1 144.26(15) . 4_676 ?
P1 O4 H4 109.5 . . ?
C1 O5 Mg1 116.16(19) . . ?
C1 O6 Mg1 114.88(19) . 3_566 ?
Mg1 OW1 HW1A 115.0 . . ?
Mg1 OW1 HW1B 112.1 . . ?
HW1A OW1 HW1B 105.1 . . ?
O5 C1 C1 115.9(3) . 3_566 ?
O6 C1 O5 127.3(3) . . ?
O6 C1 C1 116.9(3) . 3_566 ?
C3 C2 C3 51.6(9) . 3_676 ?
C3 C2 N1 145.8(13) . . ?
N1 C2 C3 123.8(9) . 3_676 ?
N1A C2 C3 173.0(15) . . ?
N1A C2 C3 131.1(11) . 3_676 ?
C2 C3 C2 128.4(9) . 3_676 ?
C3 C3 C2 51.6(8) 3_676 3_676 ?
C3 C3 C2 76.8(11) 3_676 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C1 O6 174.6(3) . . . . ?
Mg1 O5 C1 C1 -5.2(4) . . . 3_566 ?
Mg1 O6 C1 O5 174.8(3) 3_566 . . . ?
Mg1 O6 C1 C1 -5.4(4) 3_566 . . 3_566 ?
O1 P1 O2 Mg1 -122.6(2) . . . 4_576 ?
O1 P1 O3 Mg1 158.8(2) . . . 4_676 ?
O2 P1 O1 Mg1 -80.8(2) . . . . ?
O2 P1 O3 Mg1 -75.0(3) . . . 4_676 ?
O3 P1 O1 Mg1 45.9(3) . . . . ?
O3 P1 O2 Mg1 112.7(3) . . . 4_576 ?
O4 P1 O1 Mg1 161.3(2) . . . . ?
O4 P1 O2 Mg1 -5.8(3) . . . 4_576 ?
O4 P1 O3 Mg1 44.0(3) . . . 4_676 ?
C3 C2 C3 C2 -0.002(1) 3_676 . . 3_676 ?
N1 C2 C3 C2 95.5(18) . . . 3_676 ?
N1 C2 C3 C3 95.5(18) . . . 3_676 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431028'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Mg4 O22 P2, C4 H14 N2'
_chemical_formula_sum            'C10 H20 Mg4 N2 O22 P2'
_chemical_formula_weight         679.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6627(3)
_cell_length_b                   7.8432(3)
_cell_length_c                   9.7695(3)
_cell_angle_alpha                72.092(3)
_cell_angle_beta                 83.275(3)
_cell_angle_gamma                84.998(3)
_cell_volume                     554.04(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.5130
_cell_measurement_theta_min      5.8070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             348
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.067
_diffrn_reflns_theta_max         67.067
_diffrn_reflns_theta_min         4.779
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000  120.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -33.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921    0.0000   60.0000 139

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   91.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega  100.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 78

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000   60.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 31 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega   87.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   91.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 38 omega   90.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 39 omega   87.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   90.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 44 omega   70.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000    0.0000 108

#__ type_ start__ end____ width___ exp.time_
 45 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -99.0000 -120.0000 74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1424233000
_diffrn_orient_matrix_UB_12      -0.1004940000
_diffrn_orient_matrix_UB_13      -0.0378888000
_diffrn_orient_matrix_UB_21      -0.0504656000
_diffrn_orient_matrix_UB_22      -0.0903789000
_diffrn_orient_matrix_UB_23      0.1620765000
_diffrn_orient_matrix_UB_31      -0.1351727000
_diffrn_orient_matrix_UB_32      0.1564199000
_diffrn_orient_matrix_UB_33      0.0031937000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1944
_reflns_number_total             1979
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.072(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+0.6960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 OW1(HW1A,HW1B)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.37231(10) 0.01672(10) 0.73755(8) 0.0097(3) Uani 1 1 d . . . . .
Mg2 Mg 0.30514(10) 0.71166(10) 0.37331(8) 0.0102(3) Uani 1 1 d . . . . .
P1 P 0.41507(7) 0.28097(7) 0.40778(6) 0.0082(2) Uani 1 1 d . . . . .
O1 O 0.4899(2) 0.1951(2) 0.55436(17) 0.0120(4) Uani 1 1 d . . . . .
O2 O 0.4168(2) 0.4821(2) 0.36079(18) 0.0129(4) Uani 1 1 d . . . . .
O3 O 0.5093(2) 0.2049(2) 0.29263(18) 0.0135(4) Uani 1 1 d . . . . .
O4 O 0.2147(2) 0.2331(2) 0.4301(2) 0.0165(4) Uani 1 1 d . . . . .
H4 H 0.2046 0.1491 0.3987 0.025 Uiso 1 1 calc GR . . . .
O5 O 0.1306(2) -0.0704(2) 0.70125(19) 0.0147(4) Uani 1 1 d . . . . .
O6 O -0.1442(2) 0.0387(2) 0.6569(2) 0.0175(4) Uani 1 1 d . . . . .
O7 O 0.1892(2) 0.2197(2) 0.7690(2) 0.0160(4) Uani 1 1 d . . . . .
O8 O -0.0766(2) 0.3394(2) 0.7074(2) 0.0195(4) Uani 1 1 d . . . . .
O9 O 0.5576(2) 0.1356(2) 0.82543(18) 0.0134(4) Uani 1 1 d . . . . .
O10 O 0.6583(2) 0.1227(3) 1.03469(18) 0.0177(4) Uani 1 1 d . . . . .
OW1 O 0.1692(2) 0.6431(3) 0.5824(2) 0.0183(4) Uani 1 1 d . . . . .
HW1A H 0.0743 0.5913 0.5830 0.027 Uiso 1 1 d GR . . . .
HW1B H 0.1414 0.7381 0.6084 0.027 Uiso 1 1 d GR . . . .
C1 C 0.0059(3) 0.0447(3) 0.6922(3) 0.0124(5) Uani 1 1 d . . . . .
C2 C 0.0421(3) 0.2179(3) 0.7267(3) 0.0129(5) Uani 1 1 d . . . . .
C3 C 0.5645(3) 0.0752(3) 0.9606(2) 0.0107(5) Uani 1 1 d . . . . .
N1 N -0.3216(3) -0.4746(3) 1.1294(2) 0.0209(5) Uani 1 1 d . . . . .
H1A H -0.4337 -0.4339 1.1332 0.025 Uiso 1 1 calc GR . . . .
H1B H -0.2610 -0.4229 1.1767 0.025 Uiso 1 1 calc GR . . . .
H1C H -0.3153 -0.5930 1.1701 0.025 Uiso 1 1 calc GR . . . .
C4 C -0.0509(5) -0.4191(5) 0.9596(4) 0.0361(8) Uani 1 1 d . . . . .
H4A H -0.0099 -0.3922 0.8578 0.043 Uiso 1 1 calc R . . . .
H4B H -0.0246 -0.3188 0.9907 0.043 Uiso 1 1 calc R . . . .
C5 C -0.2460(4) -0.4309(5) 0.9752(3) 0.0291(7) Uani 1 1 d . . . . .
H5A H -0.2748 -0.5226 0.9352 0.035 Uiso 1 1 calc R . . . .
H5B H -0.2991 -0.3173 0.9203 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 3.2699(11) 2_666 ?
Mg1 O1 2.0675(18) . ?
Mg1 O3 1.9771(19) 2_656 ?
Mg1 O5 2.1321(19) . ?
Mg1 O7 2.0995(19) . ?
Mg1 O9 2.1520(18) . ?
Mg1 O10 2.1513(19) 2_657 ?
Mg1 C2 2.858(3) . ?
Mg2 Mg1 3.2699(11) 2_666 ?
Mg2 O1 2.0684(18) 2_666 ?
Mg2 O2 1.9573(18) . ?
Mg2 O6 2.179(2) 2_566 ?
Mg2 O8 2.1184(19) 2_566 ?
Mg2 O9 2.1499(18) 2_666 ?
Mg2 OW1 2.114(2) . ?
P1 O1 1.5379(17) . ?
P1 O2 1.5022(17) . ?
P1 O3 1.5133(18) . ?
P1 O4 1.5870(18) . ?
O1 Mg2 2.0685(18) 2_666 ?
O3 Mg1 1.9771(19) 2_656 ?
O4 H4 0.8200 . ?
O5 C1 1.248(3) . ?
O6 Mg2 2.179(2) 2_566 ?
O6 C1 1.248(3) . ?
O7 C2 1.248(3) . ?
O8 Mg2 2.1184(19) 2_566 ?
O8 C2 1.245(3) . ?
O9 Mg2 2.1498(18) 2_666 ?
O9 C3 1.264(3) . ?
O10 Mg1 2.1513(19) 2_657 ?
O10 C3 1.231(3) . ?
OW1 HW1A 0.8615 . ?
OW1 HW1B 0.8613 . ?
C1 C2 1.551(3) . ?
C3 C3 1.558(5) 2_657 ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.495(4) . ?
C4 C4 1.483(7) 2_547 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.492(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 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
O1 Mg1 Mg2 37.77(5) . 2_666 ?
O1 Mg1 O5 112.62(7) . . ?
O1 Mg1 O7 90.68(8) . . ?
O1 Mg1 O9 77.76(7) . . ?
O1 Mg1 O10 153.93(7) . 2_657 ?
O1 Mg1 C2 94.49(7) . . ?
O3 Mg1 Mg2 100.35(6) 2_656 2_666 ?
O3 Mg1 O1 97.08(8) 2_656 . ?
O3 Mg1 O5 88.42(8) 2_656 . ?
O3 Mg1 O7 165.56(8) 2_656 . ?
O3 Mg1 O9 106.76(8) 2_656 . ?
O3 Mg1 O10 88.18(8) 2_656 2_657 ?
O3 Mg1 C2 142.96(8) 2_656 . ?
O5 Mg1 Mg2 149.59(6) . 2_666 ?
O5 Mg1 O9 160.82(8) . . ?
O5 Mg1 O10 92.96(7) . 2_657 ?
O5 Mg1 C2 54.73(7) . . ?
O7 Mg1 Mg2 93.25(6) . 2_666 ?
O7 Mg1 O5 77.33(7) . . ?
O7 Mg1 O9 86.74(7) . . ?
O7 Mg1 O10 90.18(8) . 2_657 ?
O7 Mg1 C2 23.33(7) . . ?
O9 Mg1 Mg2 40.50(5) . 2_666 ?
O9 Mg1 C2 110.05(7) . . ?
O10 Mg1 Mg2 116.18(5) 2_657 2_666 ?
O10 Mg1 O9 76.28(7) 2_657 . ?
O10 Mg1 C2 96.53(8) 2_657 . ?
C2 Mg1 Mg2 110.10(6) . 2_666 ?
O1 Mg2 Mg1 37.75(5) 2_666 2_666 ?
O1 Mg2 O6 94.08(7) 2_666 2_566 ?
O1 Mg2 O8 170.40(8) 2_666 2_566 ?
O1 Mg2 O9 77.79(7) 2_666 2_666 ?
O1 Mg2 OW1 91.24(7) 2_666 . ?
O2 Mg2 Mg1 103.01(6) . 2_666 ?
O2 Mg2 O1 98.83(8) . 2_666 ?
O2 Mg2 O6 165.33(8) . 2_566 ?
O2 Mg2 O8 90.54(8) . 2_566 ?
O2 Mg2 O9 93.76(7) . 2_666 ?
O2 Mg2 OW1 103.14(8) . . ?
O6 Mg2 Mg1 83.06(5) 2_566 2_666 ?
O8 Mg2 Mg1 137.76(6) 2_566 2_666 ?
O8 Mg2 O6 76.36(7) 2_566 2_566 ?
O8 Mg2 O9 99.62(8) 2_566 2_666 ?
O9 Mg2 Mg1 40.55(5) 2_666 2_666 ?
O9 Mg2 O6 82.15(7) 2_666 2_566 ?
OW1 Mg2 Mg1 125.37(6) . 2_666 ?
OW1 Mg2 O6 83.42(8) . 2_566 ?
OW1 Mg2 O8 88.65(8) . 2_566 ?
OW1 Mg2 O9 161.15(8) . 2_666 ?
O1 P1 O4 106.62(10) . . ?
O2 P1 O1 112.20(10) . . ?
O2 P1 O3 111.11(10) . . ?
O2 P1 O4 106.65(10) . . ?
O3 P1 O1 111.46(10) . . ?
O3 P1 O4 108.51(10) . . ?
Mg1 O1 Mg2 104.48(8) . 2_666 ?
P1 O1 Mg1 127.91(10) . . ?
P1 O1 Mg2 125.58(10) . 2_666 ?
P1 O2 Mg2 148.56(12) . . ?
P1 O3 Mg1 142.64(11) . 2_656 ?
P1 O4 H4 109.5 . . ?
C1 O5 Mg1 113.80(15) . . ?
C1 O6 Mg2 114.38(16) . 2_566 ?
C2 O7 Mg1 114.87(16) . . ?
C2 O8 Mg2 116.16(16) . 2_566 ?
Mg2 O9 Mg1 98.95(7) 2_666 . ?
C3 O9 Mg1 115.96(15) . . ?
C3 O9 Mg2 143.84(16) . 2_666 ?
C3 O10 Mg1 115.43(15) . 2_657 ?
Mg2 OW1 HW1A 110.2 . . ?
Mg2 OW1 HW1B 110.1 . . ?
HW1A OW1 HW1B 108.7 . . ?
O5 C1 O6 127.9(2) . . ?
O5 C1 C2 116.3(2) . . ?
O6 C1 C2 115.8(2) . . ?
O7 C2 Mg1 41.80(12) . . ?
O7 C2 C1 115.6(2) . . ?
O8 C2 Mg1 164.90(18) . . ?
O8 C2 O7 127.6(2) . . ?
O8 C2 C1 116.8(2) . . ?
C1 C2 Mg1 74.81(13) . . ?
O9 C3 C3 114.6(3) . 2_657 ?
O10 C3 O9 127.7(2) . . ?
O10 C3 C3 117.7(3) . 2_657 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
C4 C4 H4A 108.2 2_547 . ?
C4 C4 H4B 108.2 2_547 . ?
C4 C4 C5 116.2(4) 2_547 . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C4 C5 N1 112.2(3) . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C1 O6 171.9(2) . . . . ?
Mg1 O5 C1 C2 -7.0(3) . . . . ?
Mg1 O7 C2 O8 -165.3(2) . . . . ?
Mg1 O7 C2 C1 13.6(3) . . . . ?
Mg1 O9 C3 O10 -179.4(2) . . . . ?
Mg1 O9 C3 C3 -0.2(3) . . . 2_657 ?
Mg1 O10 C3 O9 180.0(2) 2_657 . . . ?
Mg1 O10 C3 C3 0.9(3) 2_657 . . 2_657 ?
Mg2 O6 C1 O5 -171.6(2) 2_566 . . . ?
Mg2 O6 C1 C2 7.4(3) 2_566 . . . ?
Mg2 O8 C2 Mg1 137.2(6) 2_566 . . . ?
Mg2 O8 C2 O7 177.8(2) 2_566 . . . ?
Mg2 O8 C2 C1 -1.1(3) 2_566 . . . ?
Mg2 O9 C3 O10 17.0(5) 2_666 . . . ?
Mg2 O9 C3 C3 -163.83(19) 2_666 . . 2_657 ?
O1 P1 O2 Mg2 -81.5(2) . . . . ?
O1 P1 O3 Mg1 32.9(2) . . . 2_656 ?
O2 P1 O1 Mg1 125.83(13) . . . . ?
O2 P1 O1 Mg2 -35.41(16) . . . 2_666 ?
O2 P1 O3 Mg1 158.89(17) . . . 2_656 ?
O3 P1 O1 Mg1 -108.82(13) . . . . ?
O3 P1 O1 Mg2 89.93(14) . . . 2_666 ?
O3 P1 O2 Mg2 152.9(2) . . . . ?
O4 P1 O1 Mg1 9.43(16) . . . . ?
O4 P1 O1 Mg2 -151.82(12) . . . 2_666 ?
O4 P1 O2 Mg2 34.9(2) . . . . ?
O4 P1 O3 Mg1 -84.16(19) . . . 2_656 ?
O5 C1 C2 Mg1 4.97(18) . . . . ?
O5 C1 C2 O7 -4.4(3) . . . . ?
O5 C1 C2 O8 174.6(2) . . . . ?
O6 C1 C2 Mg1 -174.1(2) . . . . ?
O6 C1 C2 O7 176.5(2) . . . . ?
O6 C1 C2 O8 -4.5(3) . . . . ?
C4 C4 C5 N1 57.3(5) 2_547 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431029'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H16 Mg8 O64 P8), C4 H14 N2'
_chemical_formula_sum            'C8 H18 Mg2 N2 O16 P2'
_chemical_formula_weight         508.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   8.23203(11)
_cell_length_b                   16.34232(15)
_cell_length_c                   13.28134(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1786.74(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4937
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.4810
_cell_measurement_theta_min      5.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8378
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.056
_diffrn_reflns_theta_max         67.056
_diffrn_reflns_theta_min         5.414
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   87.00  178.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00   91.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega  100.00  178.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  109.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 12 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 13 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   64.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   87.00  178.00   1.0000    3.7400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -30.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0159145000
_diffrn_orient_matrix_UB_12      -0.0785586000
_diffrn_orient_matrix_UB_13      0.0633359000
_diffrn_orient_matrix_UB_21      -0.0284066000
_diffrn_orient_matrix_UB_22      0.0500390000
_diffrn_orient_matrix_UB_23      0.0967066000
_diffrn_orient_matrix_UB_31      -0.1843178000
_diffrn_orient_matrix_UB_32      -0.0144952000
_diffrn_orient_matrix_UB_33      -0.0094066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1497
_reflns_number_total             1594
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0986P)²+2.6758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C5')
3. Others
 Sof(H4BC)=Sof(H4BD)=Sof(C5')=Sof(H5'A)=Sof(H5'B)=1-FVAR(1)
 Sof(H4AB)=Sof(H4AA)=Sof(C5)=Sof(H5A)=Sof(H5B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4BC,H4BD), C4(H4AB,H4AA), C5(H5A,H5B), C5'(H5'A,H5'B)
4.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.79894(12) 0.58229(6) 0.63166(7) 0.0167(3) Uani 1 1 d . . . . .
P1 P 0.93283(9) 0.43414(4) 0.77734(5) 0.0165(3) Uani 1 1 d . . . . .
O1 O 0.8631(3) 0.51606(14) 0.75269(18) 0.0308(6) Uani 1 1 d . . . . .
O2 O 1.0561(3) 0.43500(14) 0.85987(18) 0.0255(6) Uani 1 1 d . . . . .
O3 O 1.0090(3) 0.39595(15) 0.67865(16) 0.0263(6) Uani 1 1 d . . . . .
H3 H 1.0931 0.3717 0.6930 0.039 Uiso 1 1 calc GR . . . .
O4 O 0.7938(3) 0.37207(15) 0.8018(2) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.7347 0.3913 0.8456 0.054 Uiso 1 1 calc GR . . . .
O5 O 0.7906(3) 0.49525(14) 0.51554(16) 0.0218(5) Uani 1 1 d . . . . .
O6 O 0.9536(3) 0.42332(13) 0.41374(17) 0.0209(5) Uani 1 1 d . . . . .
O7 O 0.7687(3) 0.68207(13) 0.53270(16) 0.0230(5) Uani 1 1 d . . . . .
O8 O 0.7182(3) 0.81663(13) 0.73321(16) 0.0224(5) Uani 1 1 d . . . . .
C1 C 0.9252(4) 0.47666(17) 0.4794(2) 0.0171(6) Uani 1 1 d . . . . .
C2 C 0.7500 0.7500 0.5742(3) 0.0181(9) Uani 1 2 d S T P . .
C3 C 0.7500 0.7500 0.6917(3) 0.0163(8) Uani 1 2 d S T P . .
C4 C 0.4208(8) 0.6979(4) 0.3964(4) 0.0677(16) Uani 1 1 d . . . . .
H4BC H 0.5012 0.7401 0.4087 0.081 Uiso 0.420(10) 1 calc R . . A 2
H4BD H 0.3870 0.7012 0.3265 0.081 Uiso 0.420(10) 1 calc R . . A 2
H4AB H 0.3414 0.6913 0.3430 0.081 Uiso 0.580(10) 1 calc R . . A 1
H4AA H 0.5075 0.7318 0.3697 0.081 Uiso 0.580(10) 1 calc R . . A 1
C5 C 0.3396(10) 0.7456(6) 0.4812(7) 0.0518(18) Uani 0.580(10) 1 d . . . A 1
H5A H 0.3703 0.7198 0.5442 0.062 Uiso 0.580(10) 1 calc R . . A 1
H5B H 0.3859 0.8001 0.4816 0.062 Uiso 0.580(10) 1 calc R . . A 1
C5' C 0.2897(14) 0.7084(9) 0.4589(11) 0.0518(18) Uani 0.420(10) 1 d . . . A 2
H5'A H 0.3241 0.6963 0.5271 0.062 Uiso 0.420(10) 1 calc R . . A 2
H5'B H 0.2080 0.6682 0.4407 0.062 Uiso 0.420(10) 1 calc R . . A 2
N1 N 0.4898(5) 0.61664(19) 0.4178(3) 0.0420(8) Uani 1 1 d . . . . .
H1A H 0.5354 0.5967 0.3623 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.4112 0.5831 0.4382 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.5646 0.6210 0.4659 0.050 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.009(3) . ?
Mg1 O2 2.022(2) 4_466 ?
Mg1 O5 2.099(2) . ?
Mg1 O6 2.127(2) 5_766 ?
Mg1 O7 2.109(2) . ?
Mg1 O8 2.137(2) 2_665 ?
Mg1 C1 2.854(3) . ?
P1 O1 1.493(2) . ?
P1 O2 1.494(2) . ?
P1 O3 1.581(2) . ?
P1 O4 1.563(2) . ?
O2 Mg1 2.022(2) 4_566 ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
O5 C1 1.245(4) . ?
O6 Mg1 2.127(2) 5_766 ?
O6 C1 1.255(4) . ?
O7 C2 1.249(3) . ?
O8 Mg1 2.137(2) 2_665 ?
O8 C3 1.248(3) . ?
C1 C1 1.549(6) 5_766 ?
C2 O7 1.249(3) 2_665 ?
C2 C3 1.561(6) . ?
C3 O8 1.248(3) 2_665 ?
C4 H4BC 0.9700 . ?
C4 H4BD 0.9700 . ?
C4 H4AB 0.9700 . ?
C4 H4AA 0.9700 . ?
C4 C5 1.524(10) . ?
C4 C5' 1.372(13) . ?
C4 N1 1.473(6) . ?
C5 C5 1.482(17) 2_565 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5' C5' 1.51(3) 2_565 ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 98.06(11) . 4_466 ?
O1 Mg1 O5 103.38(10) . . ?
O1 Mg1 O6 87.23(10) . 5_766 ?
O1 Mg1 O7 161.15(11) . . ?
O1 Mg1 O8 85.92(10) . 2_665 ?
O1 Mg1 C1 98.35(10) . . ?
O2 Mg1 O5 85.06(9) 4_466 . ?
O2 Mg1 O6 163.11(10) 4_466 5_766 ?
O2 Mg1 O7 91.48(10) 4_466 . ?
O2 Mg1 O8 90.43(10) 4_466 2_665 ?
O2 Mg1 C1 108.35(9) 4_466 . ?
O5 Mg1 O6 78.10(9) . 5_766 ?
O5 Mg1 O7 93.57(9) . . ?
O5 Mg1 O8 170.14(10) . 2_665 ?
O5 Mg1 C1 23.32(8) . . ?
O6 Mg1 O8 106.00(9) 5_766 2_665 ?
O6 Mg1 C1 54.85(8) 5_766 . ?
O7 Mg1 O6 88.27(9) . 5_766 ?
O7 Mg1 O8 77.75(9) . 2_665 ?
O7 Mg1 C1 93.97(9) . . ?
O8 Mg1 C1 159.80(10) 2_665 . ?
O1 P1 O2 114.43(14) . . ?
O1 P1 O3 108.94(13) . . ?
O1 P1 O4 110.25(15) . . ?
O2 P1 O3 110.03(13) . . ?
O2 P1 O4 110.52(16) . . ?
O4 P1 O3 101.93(14) . . ?
P1 O1 Mg1 139.45(16) . . ?
P1 O2 Mg1 135.31(15) . 4_566 ?
P1 O3 H3 109.5 . . ?
P1 O4 H4 109.5 . . ?
C1 O5 Mg1 114.80(19) . . ?
C1 O6 Mg1 113.91(19) . 5_766 ?
C2 O7 Mg1 115.3(2) . . ?
C3 O8 Mg1 114.2(2) . 2_665 ?
O5 C1 Mg1 41.88(14) . . ?
O5 C1 O6 127.1(3) . . ?
O5 C1 C1 116.8(3) . 5_766 ?
O6 C1 Mg1 168.5(2) . . ?
O6 C1 C1 116.1(3) . 5_766 ?
C1 C1 Mg1 75.0(2) 5_766 . ?
O7 C2 O7 127.7(4) . 2_665 ?
O7 C2 C3 116.2(2) 2_665 . ?
O7 C2 C3 116.2(2) . . ?
O8 C3 O8 127.6(4) 2_665 . ?
O8 C3 C2 116.2(2) . . ?
O8 C3 C2 116.2(2) 2_665 . ?
H4BC C4 H4BD 108.5 . . ?
H4AB C4 H4AA 107.0 . . ?
C5 C4 H4AB 107.5 . . ?
C5 C4 H4AA 107.5 . . ?
C5' C4 H4BC 110.2 . . ?
C5' C4 H4BD 110.2 . . ?
C5' C4 N1 107.4(7) . . ?
N1 C4 H4BC 110.2 . . ?
N1 C4 H4BD 110.2 . . ?
N1 C4 H4AB 107.5 . . ?
N1 C4 H4AA 107.5 . . ?
N1 C4 C5 119.2(5) . . ?
C4 C5 H5A 107.5 . . ?
C4 C5 H5B 107.5 . . ?
C5 C5 C4 119.1(7) 2_565 . ?
C5 C5 H5A 107.5 2_565 . ?
C5 C5 H5B 107.5 2_565 . ?
H5A C5 H5B 107.0 . . ?
C4 C5' C5' 117.0(12) . 2_565 ?
C4 C5' H5'A 108.1 . . ?
C4 C5' H5'B 108.1 . . ?
C5' C5' H5'A 108.1 2_565 . ?
C5' C5' H5'B 108.1 2_565 . ?
H5'A C5' H5'B 107.3 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C1 O6 175.8(2) . . . . ?
Mg1 O5 C1 C1 -3.4(4) . . . 5_766 ?
Mg1 O6 C1 Mg1 -169.2(10) 5_766 . . . ?
Mg1 O6 C1 O5 176.5(2) 5_766 . . . ?
Mg1 O6 C1 C1 -4.4(4) 5_766 . . 5_766 ?
Mg1 O7 C2 O7 179.32(18) . . . 2_665 ?
Mg1 O7 C2 C3 -0.68(18) . . . . ?
Mg1 O8 C3 O8 172.68(17) 2_665 . . 2_665 ?
Mg1 O8 C3 C2 -7.32(17) 2_665 . . . ?
O1 P1 O2 Mg1 -110.4(2) . . . 4_566 ?
O2 P1 O1 Mg1 139.0(2) . . . . ?
O3 P1 O1 Mg1 15.4(3) . . . . ?
O3 P1 O2 Mg1 12.6(2) . . . 4_566 ?
O4 P1 O1 Mg1 -95.7(3) . . . . ?
O4 P1 O2 Mg1 124.4(2) . . . 4_566 ?
O7 C2 C3 O8 5.61(16) . . . 2_665 ?
O7 C2 C3 O8 -174.39(16) 2_665 . . 2_665 ?
O7 C2 C3 O8 -174.39(16) . . . . ?
O7 C2 C3 O8 5.61(16) 2_665 . . . ?
N1 C4 C5 C5 -108.0(9) . . . 2_565 ?
N1 C4 C5' C5' 173.2(9) . . . 2_565 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431030'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H2 Mg O8 P, C4 H10 N O'
_chemical_formula_sum            'C6 H12 Mg N O9 P'
_chemical_formula_weight         297.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3755(2)
_cell_length_b                   7.47460(10)
_cell_length_c                   15.4310(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.119(2)
_cell_angle_gamma                90
_cell_volume                     1064.55(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    292.1(3)
_cell_measurement_theta_max      72.3960
_cell_measurement_theta_min      5.1470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.039
_diffrn_reflns_theta_max         67.039
_diffrn_reflns_theta_min         5.152
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.1(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -136.0000   29.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -35.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -19.0000   90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  116.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   91.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   87.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  109.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   81.00  176.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  135.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 16 omega  -35.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -19.0000  -60.0000 101

#__ type_ start__ end____ width___ exp.time_
 17 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 18 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 19 omega   70.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 108

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  109.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 21 omega   70.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 108

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  176.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 23 omega   90.00  175.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  127.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 25 omega   87.00  178.00   1.0000    1.1200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -60.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0049582000
_diffrn_orient_matrix_UB_12      -0.1815954000
_diffrn_orient_matrix_UB_13      0.0477013000
_diffrn_orient_matrix_UB_21      0.0316768000
_diffrn_orient_matrix_UB_22      0.0966522000
_diffrn_orient_matrix_UB_23      0.0894745000
_diffrn_orient_matrix_UB_31      -0.1638036000
_diffrn_orient_matrix_UB_32      0.0132693000
_diffrn_orient_matrix_UB_33      0.0005884000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1727
_reflns_number_total             1896
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.3599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.78015(8) 0.46719(9) 0.59849(4) 0.0152(2) Uani 1 1 d . . . . .
P1 P 0.65247(6) 0.59715(7) 0.77434(4) 0.0168(2) Uani 1 1 d . . . . .
O1 O 0.74348(19) 0.6146(2) 0.70399(10) 0.0217(4) Uani 1 1 d . . . . .
O2 O 0.7154(2) 0.4526(2) 0.84425(11) 0.0300(5) Uani 1 1 d . . . . .
H2 H 0.7271 0.3583 0.8192 0.045 Uiso 1 1 calc R . . . .
O3 O 0.63442(18) 0.7639(2) 0.82407(11) 0.0214(4) Uani 1 1 d . . . . .
O4 O 0.5016(2) 0.5246(3) 0.72507(12) 0.0321(5) Uani 1 1 d . . . . .
H4 H 0.4394 0.5433 0.7553 0.048 Uiso 1 1 calc GR . . . .
O5 O 0.63731(17) 0.6579(2) 0.52095(10) 0.0212(4) Uani 1 1 d . . . . .
O6 O 0.41185(17) 0.6855(2) 0.44644(10) 0.0204(4) Uani 1 1 d . . . . .
O7 O 0.96788(17) 0.6176(2) 0.59181(10) 0.0196(4) Uani 1 1 d . . . . .
O8 O 1.14943(18) 0.6404(2) 0.51497(11) 0.0225(4) Uani 1 1 d . . . . .
O9 O 0.2609(2) 0.6194(3) 0.79495(12) 0.0347(5) Uani 1 1 d . . . . .
N1 N 0.1810(3) 0.4925(3) 0.95321(14) 0.0276(5) Uani 1 1 d . . . . .
H1A H 0.1284 0.5813 0.9696 0.033 Uiso 1 1 calc R . . . .
H1B H 0.1859 0.4058 0.9931 0.033 Uiso 1 1 calc R . . . .
C1 C 0.5143(2) 0.5995(3) 0.49047(14) 0.0165(5) Uani 1 1 d . . . . .
C2 C 1.0348(2) 0.5757(3) 0.53153(13) 0.0162(5) Uani 1 1 d . . . . .
C3 C 0.3203(3) 0.6961(4) 0.87798(18) 0.0322(6) Uani 1 1 d . . . . .
H3A H 0.2599 0.7948 0.8905 0.039 Uiso 1 1 calc R . . . .
H3B H 0.4163 0.7425 0.8761 0.039 Uiso 1 1 calc R . . . .
C4 C 0.3292(3) 0.5582(4) 0.94935(17) 0.0306(6) Uani 1 1 d . . . . .
H4A H 0.3898 0.4594 0.9372 0.037 Uiso 1 1 calc R . . . .
H4B H 0.3719 0.6104 1.0055 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1154(3) 0.5631(4) 0.79584(19) 0.0357(6) Uani 1 1 d . . . . .
H5A H 0.0739 0.5150 0.7386 0.043 Uiso 1 1 calc R . . . .
H5B H 0.0578 0.6656 0.8070 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1092(3) 0.4228(4) 0.86535(18) 0.0316(6) Uani 1 1 d . . . . .
H6A H 0.0091 0.3929 0.8671 0.038 Uiso 1 1 calc R . . . .
H6B H 0.1581 0.3151 0.8512 0.038 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0443(17) . ?
Mg1 O3 2.0108(17) 2_646 ?
Mg1 O5 2.1666(17) . ?
Mg1 O6 2.1412(17) 3_666 ?
Mg1 O7 2.1064(17) . ?
Mg1 O8 2.1342(17) 3_766 ?
P1 O1 1.4996(17) . ?
P1 O2 1.5671(18) . ?
P1 O3 1.4886(16) . ?
P1 O4 1.5797(19) . ?
O2 H2 0.8200 . ?
O3 Mg1 2.0108(17) 2_656 ?
O4 H4 0.8200 . ?
O5 C1 1.245(3) . ?
O6 Mg1 2.1412(17) 3_666 ?
O6 C1 1.252(3) . ?
O7 C2 1.250(3) . ?
O8 Mg1 2.1342(17) 3_766 ?
O8 C2 1.246(3) . ?
O9 C3 1.424(3) . ?
O9 C5 1.430(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C4 1.485(4) . ?
N1 C6 1.497(3) . ?
C1 C1 1.549(4) 3_666 ?
C2 C2 1.558(4) 3_766 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.500(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.509(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 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
O1 Mg1 O5 84.90(7) . . ?
O1 Mg1 O6 107.20(7) . 3_666 ?
O1 Mg1 O7 90.58(7) . . ?
O1 Mg1 O8 167.43(8) . 3_766 ?
O3 Mg1 O1 92.25(7) 2_646 . ?
O3 Mg1 O5 165.59(7) 2_646 . ?
O3 Mg1 O6 90.81(7) 2_646 3_666 ?
O3 Mg1 O7 100.58(7) 2_646 . ?
O3 Mg1 O8 93.11(7) 2_646 3_766 ?
O6 Mg1 O5 76.64(6) 3_666 . ?
O7 Mg1 O5 93.58(7) . . ?
O7 Mg1 O6 158.57(7) . 3_666 ?
O7 Mg1 O8 77.26(7) . 3_766 ?
O8 Mg1 O5 92.59(7) 3_766 . ?
O8 Mg1 O6 84.10(7) 3_766 3_666 ?
O1 P1 O2 111.40(10) . . ?
O1 P1 O4 104.88(10) . . ?
O2 P1 O4 106.95(11) . . ?
O3 P1 O1 115.53(9) . . ?
O3 P1 O2 106.58(9) . . ?
O3 P1 O4 111.24(10) . . ?
P1 O1 Mg1 136.57(10) . . ?
P1 O2 H2 109.5 . . ?
P1 O3 Mg1 150.41(11) . 2_656 ?
P1 O4 H4 109.5 . . ?
C1 O5 Mg1 114.79(14) . . ?
C1 O6 Mg1 115.04(14) . 3_666 ?
C2 O7 Mg1 115.81(14) . . ?
C2 O8 Mg1 115.10(14) . 3_766 ?
C3 O9 C5 109.43(19) . . ?
H1A N1 H1B 108.1 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 C6 110.7(2) . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
O5 C1 O6 126.6(2) . . ?
O5 C1 C1 116.4(2) . 3_666 ?
O6 C1 C1 117.0(2) . 3_666 ?
O7 C2 C2 115.9(2) . 3_766 ?
O8 C2 O7 128.3(2) . . ?
O8 C2 C2 115.8(2) . 3_766 ?
O9 C3 H3A 109.6 . . ?
O9 C3 H3B 109.6 . . ?
O9 C3 C4 110.3(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C4 C3 109.0(2) . . ?
N1 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O9 C5 H5A 109.3 . . ?
O9 C5 H5B 109.3 . . ?
O9 C5 C6 111.5(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1 C6 C5 109.5(2) . . ?
N1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C1 O6 177.39(17) . . . . ?
Mg1 O5 C1 C1 -2.3(3) . . . 3_666 ?
Mg1 O6 C1 O5 177.57(18) 3_666 . . . ?
Mg1 O6 C1 C1 -2.7(3) 3_666 . . 3_666 ?
Mg1 O7 C2 O8 -178.14(19) . . . . ?
Mg1 O7 C2 C2 2.5(3) . . . 3_766 ?
Mg1 O8 C2 O7 -177.70(18) 3_766 . . . ?
Mg1 O8 C2 C2 1.6(3) 3_766 . . 3_766 ?
O1 P1 O3 Mg1 -59.2(2) . . . 2_656 ?
O2 P1 O1 Mg1 73.28(17) . . . . ?
O2 P1 O3 Mg1 65.2(2) . . . 2_656 ?
O3 P1 O1 Mg1 -164.92(13) . . . . ?
O4 P1 O1 Mg1 -42.07(17) . . . . ?
O4 P1 O3 Mg1 -178.6(2) . . . 2_656 ?
O9 C3 C4 N1 -61.0(3) . . . . ?
O9 C5 C6 N1 55.7(3) . . . . ?
C3 O9 C5 C6 -61.1(3) . . . . ?
C4 N1 C6 C5 -53.0(3) . . . . ?
C5 O9 C3 C4 63.5(3) . . . . ?
C6 N1 C4 C3 55.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431031'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.25(C32 H24 Mg16 O112 P12), 2(O1), C10 H28 N3'
_chemical_formula_sum            'C18 H38 Mg4 N3 O30 P3'
_chemical_formula_weight         966.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   15.1014(2)
_cell_length_b                   10.96857(17)
_cell_length_c                   22.3338(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.0993(15)
_cell_angle_gamma                90
_cell_volume                     3603.13(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5755
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      72.5380
_cell_measurement_theta_min      4.0640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.073
_diffrn_reflns_theta_max         67.073
_diffrn_reflns_theta_min         5.030
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00  104.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00  106.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   90.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -31.00   53.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00  109.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   98.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   90.00  175.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 12 omega  100.00  178.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  176.00   1.0000    7.2800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 16 omega   20.00   75.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   18.00  106.00   1.0000    1.8200
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000   60.0000 88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0647966000
_diffrn_orient_matrix_UB_12      -0.1052013000
_diffrn_orient_matrix_UB_13      0.0262492000
_diffrn_orient_matrix_UB_21      -0.0145924000
_diffrn_orient_matrix_UB_22      -0.0563600000
_diffrn_orient_matrix_UB_23      -0.0646892000
_diffrn_orient_matrix_UB_31      0.0809890000
_diffrn_orient_matrix_UB_32      0.0740513000
_diffrn_orient_matrix_UB_33      -0.0119028000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2951
_reflns_number_total             3214
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+4.7886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(OW1A)=1-FVAR(1)
 Sof(OW1)=FVAR(1)
 Fixed Sof: H2A(0.5) H2B(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), N2(H2A,H2B)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.48037(5) 0.52588(7) 0.56888(3) 0.0163(2) Uani 1 1 d . . . . .
Mg2 Mg 0.35481(5) -0.02081(7) 0.62141(3) 0.0174(2) Uani 1 1 d . . . . .
P1 P 0.38217(4) 0.26051(5) 0.57263(3) 0.0194(2) Uani 1 1 d . . . . .
P2 P 0.5000 -0.09715(8) 0.7500 0.0245(2) Uani 1 2 d S T P . .
O1 O 0.45352(12) 0.35575(16) 0.59081(8) 0.0263(4) Uani 1 1 d . . . . .
O2 O 0.39567(13) 0.15167(17) 0.61322(10) 0.0329(5) Uani 1 1 d . . . . .
O3 O 0.28861(14) 0.3205(2) 0.57308(10) 0.0425(6) Uani 1 1 d . . . . .
H3 H 0.2480 0.2833 0.5495 0.064 Uiso 1 1 calc GR . . . .
O4 O 0.37244(14) 0.2218(2) 0.50333(9) 0.0379(5) Uani 1 1 d . . . . .
H4 H 0.4213 0.2310 0.4938 0.057 Uiso 1 1 calc GR . . . .
O5 O 0.44018(14) -0.02183(18) 0.70376(9) 0.0338(5) Uani 1 1 d . . . . .
O6 O 0.44789(18) -0.1829(2) 0.78617(12) 0.0511(6) Uani 1 1 d . . . . .
H6 H 0.4348 -0.2466 0.7670 0.077 Uiso 1 1 calc GR . . . .
O7 O 0.49868(12) 0.71672(16) 0.55183(8) 0.0240(4) Uani 1 1 d . . . . .
O8 O 0.44511(12) 0.89928(16) 0.57289(8) 0.0238(4) Uani 1 1 d . . . . .
O9 O 0.38947(12) 0.60680(16) 0.61245(9) 0.0255(4) Uani 1 1 d . . . . .
O10 O 0.32852(12) 0.78565(16) 0.62815(8) 0.0241(4) Uani 1 1 d . . . . .
O11 O 0.58832(11) 0.49040(16) 0.52357(7) 0.0195(4) Uani 1 1 d . . . . .
O12 O 0.74054(11) 0.48181(18) 0.54412(8) 0.0264(4) Uani 1 1 d . . . . .
O13 O 0.59438(11) 0.52987(16) 0.64161(8) 0.0231(4) Uani 1 1 d . . . . .
O14 O 0.74560(11) 0.51379(18) 0.66293(8) 0.0251(4) Uani 1 1 d . . . . .
OW1 O 0.3672(4) -0.3842(4) 0.73882(16) 0.0407(16) Uani 0.642(15) 1 d . . . A 1
C1 C 0.44854(15) 0.7868(2) 0.57483(10) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.38303(15) 0.7204(2) 0.60843(11) 0.0194(5) Uani 1 1 d . . . . .
C3 C 0.66698(16) 0.4941(2) 0.55839(11) 0.0177(5) Uani 1 1 d . . . . .
C4 C 0.66945(16) 0.5152(2) 0.62757(11) 0.0190(5) Uani 1 1 d . . . . .
C5 C 0.7022(4) -0.0190(4) 0.66687(18) 0.0628(12) Uani 1 1 d . . . . .
H5A H 0.7257 -0.0078 0.7102 0.094 Uiso 1 1 calc GR . . . .
H5B H 0.7444 -0.0665 0.6503 0.094 Uiso 1 1 calc GR . . . .
H5C H 0.6449 -0.0607 0.6601 0.094 Uiso 1 1 calc GR . . . .
C6 C 0.6633(2) 0.0846(4) 0.56855(15) 0.0464(8) Uani 1 1 d . . . . .
H6A H 0.6066 0.0415 0.5577 0.070 Uiso 1 1 calc GR . . . .
H6B H 0.7096 0.0388 0.5553 0.070 Uiso 1 1 calc GR . . . .
H6C H 0.6569 0.1630 0.5489 0.070 Uiso 1 1 calc GR . . . .
C7 C 0.62038(18) 0.1751(3) 0.65745(13) 0.0317(6) Uani 1 1 d . . . . .
H7A H 0.5660 0.1263 0.6545 0.038 Uiso 1 1 calc R . . . .
H7B H 0.6044 0.2444 0.6302 0.038 Uiso 1 1 calc R . . . .
C8 C 0.65164(17) 0.2211(3) 0.72284(13) 0.0290(6) Uani 1 1 d . . . . .
H8A H 0.7058 0.2707 0.7263 0.035 Uiso 1 1 calc R . . . .
H8B H 0.6668 0.1525 0.7507 0.035 Uiso 1 1 calc R . . . .
C9 C 0.57713(18) 0.2963(2) 0.74056(13) 0.0280(6) Uani 1 1 d . . . . .
H9A H 0.6024 0.3407 0.7781 0.034 Uiso 1 1 calc R . . . .
H9B H 0.5546 0.3556 0.7085 0.034 Uiso 1 1 calc R . . . .
N1 N 0.68946(15) 0.1009(2) 0.63624(10) 0.0280(5) Uani 1 1 d . . . . .
H1 H 0.7475 0.1447 0.6465 0.034 Uiso 1 1 calc R . . . .
N2 N 0.5000 0.2199(3) 0.7500 0.0272(7) Uani 1 2 d S T P . .
H2A H 0.5189 0.1722 0.7826 0.033 Uiso 0.5 1 calc R . . . .
H2B H 0.4811 0.1722 0.7174 0.033 Uiso 0.5 1 calc R . . . .
OW1A O 0.4332(14) -0.4085(9) 0.7466(5) 0.080(5) Uani 0.358(15) 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg1 3.3116(15) 5_666 ?
Mg1 O1 1.9942(19) . ?
Mg1 O7 2.1566(19) . ?
Mg1 O9 2.0553(19) . ?
Mg1 O11 2.1404(18) . ?
Mg1 O11 2.0976(18) 5_666 ?
Mg1 O13 2.0825(18) . ?
Mg1 C2 2.843(3) . ?
Mg1 C4 2.862(2) . ?
Mg2 O2 2.011(2) . ?
Mg2 O5 1.9925(19) . ?
Mg2 O8 2.1146(19) 1_545 ?
Mg2 O10 2.1711(19) 1_545 ?
Mg2 O12 2.1466(18) 3_445 ?
Mg2 O14 2.1017(19) 3_445 ?
Mg2 C1 2.865(3) 1_545 ?
Mg2 C4 2.861(3) 3_445 ?
P1 O1 1.4895(18) . ?
P1 O2 1.485(2) . ?
P1 O3 1.561(2) . ?
P1 O4 1.579(2) . ?
P2 O5 1.4637(19) . ?
P2 O5 1.464(2) 2_656 ?
P2 O6 1.564(2) . ?
P2 O6 1.564(2) 2_656 ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O7 C1 1.267(3) . ?
O8 Mg2 2.1145(19) 1_565 ?
O8 C1 1.235(3) . ?
O9 C2 1.252(3) . ?
O10 Mg2 2.1711(19) 1_565 ?
O10 C2 1.244(3) . ?
O11 Mg1 2.0976(18) 5_666 ?
O11 C3 1.264(3) . ?
O12 Mg2 2.1466(18) 3 ?
O12 C3 1.230(3) . ?
O13 C4 1.253(3) . ?
O14 Mg2 2.1017(19) 3 ?
O14 C4 1.239(3) . ?
C1 Mg2 2.865(3) 1_565 ?
C1 C2 1.552(3) . ?
C3 C4 1.554(3) . ?
C4 Mg2 2.861(2) 3 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 N1 1.475(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 N1 1.484(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.516(4) . ?
C7 N1 1.483(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.518(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.488(3) . ?
N1 H1 0.9800 . ?
N2 C9 1.488(3) 2_656 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 Mg1 99.03(6) . 5_666 ?
O1 Mg1 O7 173.23(8) . . ?
O1 Mg1 O9 95.34(8) . . ?
O1 Mg1 O11 94.55(8) . 5_666 ?
O1 Mg1 O11 99.50(8) . . ?
O1 Mg1 O13 90.36(8) . . ?
O1 Mg1 C2 118.54(8) . . ?
O1 Mg1 C4 94.97(7) . . ?
O7 Mg1 Mg1 86.86(6) . 5_666 ?
O7 Mg1 C2 54.72(7) . . ?
O7 Mg1 C4 88.05(7) . . ?
O9 Mg1 Mg1 142.50(7) . 5_666 ?
O9 Mg1 O7 77.91(7) . . ?
O9 Mg1 O11 105.57(8) . 5_666 ?
O9 Mg1 O11 164.66(8) . . ?
O9 Mg1 O13 98.31(8) . . ?
O9 Mg1 C2 23.22(7) . . ?
O9 Mg1 C4 120.33(8) . . ?
O11 Mg1 Mg1 39.07(5) 5_666 5_666 ?
O11 Mg1 Mg1 38.15(5) . 5_666 ?
O11 Mg1 O7 87.90(7) 5_666 . ?
O11 Mg1 O7 87.20(7) . . ?
O11 Mg1 O11 77.23(7) 5_666 . ?
O11 Mg1 C2 101.22(7) 5_666 . ?
O11 Mg1 C2 141.84(7) . . ?
O11 Mg1 C4 131.83(7) 5_666 . ?
O11 Mg1 C4 54.64(7) . . ?
O13 Mg1 Mg1 115.96(6) . 5_666 ?
O13 Mg1 O7 90.05(8) . . ?
O13 Mg1 O11 155.03(8) . 5_666 ?
O13 Mg1 O11 77.81(7) . . ?
O13 Mg1 C2 97.83(7) . . ?
O13 Mg1 C4 23.20(7) . . ?
C2 Mg1 Mg1 129.15(6) . 5_666 ?
C2 Mg1 C4 114.89(7) . . ?
C4 Mg1 Mg1 92.77(6) . 5_666 ?
O2 Mg2 O8 95.54(8) . 1_545 ?
O2 Mg2 O10 172.22(8) . 1_545 ?
O2 Mg2 O12 96.98(8) . 3_445 ?
O2 Mg2 O14 99.08(9) . 3_445 ?
O2 Mg2 C1 118.22(8) . 1_545 ?
O2 Mg2 C4 101.43(8) . 3_445 ?
O5 Mg2 O2 86.65(9) . . ?
O5 Mg2 O8 96.50(8) . 1_545 ?
O5 Mg2 O10 91.19(8) . 1_545 ?
O5 Mg2 O12 167.52(9) . 3_445 ?
O5 Mg2 O14 90.11(8) . 3_445 ?
O5 Mg2 C1 93.52(8) . 1_545 ?
O5 Mg2 C4 113.07(8) . 3_445 ?
O8 Mg2 O10 77.26(7) 1_545 1_545 ?
O8 Mg2 O12 95.04(7) 1_545 3_445 ?
O8 Mg2 C1 23.00(7) 1_545 1_545 ?
O8 Mg2 C4 146.46(8) 1_545 3_445 ?
O10 Mg2 C1 54.41(7) 1_545 1_545 ?
O10 Mg2 C4 86.30(7) 1_545 3_445 ?
O12 Mg2 O10 86.71(8) 3_445 1_545 ?
O12 Mg2 C1 95.23(7) 3_445 1_545 ?
O12 Mg2 C4 54.54(7) 3_445 3_445 ?
O14 Mg2 O8 164.28(8) 3_445 1_545 ?
O14 Mg2 O10 88.39(8) 3_445 1_545 ?
O14 Mg2 O12 77.54(7) 3_445 3_445 ?
O14 Mg2 C1 142.65(8) 3_445 1_545 ?
O14 Mg2 C4 23.03(7) 3_445 3_445 ?
C4 Mg2 C1 133.52(7) 3_445 1_545 ?
O1 P1 O3 107.63(12) . . ?
O1 P1 O4 110.90(11) . . ?
O2 P1 O1 114.00(11) . . ?
O2 P1 O3 109.51(13) . . ?
O2 P1 O4 110.57(13) . . ?
O3 P1 O4 103.67(12) . . ?
O5 P2 O5 111.28(17) . 2_656 ?
O5 P2 O6 113.69(14) . . ?
O5 P2 O6 113.69(14) 2_656 2_656 ?
O5 P2 O6 106.11(13) 2_656 . ?
O5 P2 O6 106.11(13) . 2_656 ?
O6 P2 O6 106.0(2) . 2_656 ?
P1 O1 Mg1 139.83(12) . . ?
P1 O2 Mg2 144.04(13) . . ?
P1 O3 H3 109.5 . . ?
P1 O4 H4 109.5 . . ?
P2 O5 Mg2 145.21(13) . . ?
P2 O6 H6 109.5 . . ?
C1 O7 Mg1 113.89(15) . . ?
C1 O8 Mg2 115.02(15) . 1_565 ?
C2 O9 Mg1 116.45(15) . . ?
C2 O10 Mg2 113.05(16) . 1_565 ?
Mg1 O11 Mg1 102.77(7) 5_666 . ?
C3 O11 Mg1 142.58(16) . 5_666 ?
C3 O11 Mg1 114.42(15) . . ?
C3 O12 Mg2 113.68(15) . 3 ?
C4 O13 Mg1 115.92(15) . . ?
C4 O14 Mg2 115.40(15) . 3 ?
O7 C1 Mg2 169.83(17) . 1_565 ?
O7 C1 C2 114.6(2) . . ?
O8 C1 Mg2 41.98(12) . 1_565 ?
O8 C1 O7 128.0(2) . . ?
O8 C1 C2 117.3(2) . . ?
C2 C1 Mg2 75.42(13) . 1_565 ?
O9 C2 Mg1 40.33(11) . . ?
O9 C2 C1 117.0(2) . . ?
O10 C2 Mg1 166.36(18) . . ?
O10 C2 O9 126.4(2) . . ?
O10 C2 C1 116.6(2) . . ?
C1 C2 Mg1 76.74(13) . . ?
O11 C3 C4 115.1(2) . . ?
O12 C3 O11 127.9(2) . . ?
O12 C3 C4 117.0(2) . . ?
Mg2 C4 Mg1 150.37(9) 3 . ?
O13 C4 Mg1 40.88(11) . . ?
O13 C4 Mg2 168.58(17) . 3 ?
O13 C4 C3 116.6(2) . . ?
O14 C4 Mg1 168.03(17) . . ?
O14 C4 Mg2 41.58(11) . 3 ?
O14 C4 O13 127.1(2) . . ?
O14 C4 C3 116.2(2) . . ?
C3 C4 Mg1 75.76(13) . . ?
C3 C4 Mg2 74.63(13) . 3 ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
N1 C7 C8 113.7(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C7 C8 C9 110.2(2) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 C9 C8 112.4(2) . . ?
N2 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C5 N1 C6 110.0(3) . . ?
C5 N1 C7 111.6(2) . . ?
C5 N1 H1 108.3 . . ?
C6 N1 H1 108.3 . . ?
C7 N1 C6 110.3(2) . . ?
C7 N1 H1 108.3 . . ?
C9 N2 C9 111.4(3) . 2_656 ?
C9 N2 H2A 109.3 . . ?
C9 N2 H2A 109.3 2_656 . ?
C9 N2 H2B 109.3 2_656 . ?
C9 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O7 C1 Mg2 169.2(9) . . . 1_565 ?
Mg1 O7 C1 O8 179.3(2) . . . . ?
Mg1 O7 C1 C2 -1.8(2) . . . . ?
Mg1 O9 C2 O10 175.3(2) . . . . ?
Mg1 O9 C2 C1 -3.8(3) . . . . ?
Mg1 O11 C3 O12 -177.1(2) . . . . ?
Mg1 O11 C3 O12 -3.8(4) 5_666 . . . ?
Mg1 O11 C3 C4 177.03(17) 5_666 . . . ?
Mg1 O11 C3 C4 3.8(3) . . . . ?
Mg1 O13 C4 Mg2 -171.4(8) . . . 3 ?
Mg1 O13 C4 O14 -179.7(2) . . . . ?
Mg1 O13 C4 C3 -1.0(3) . . . . ?
Mg2 O8 C1 O7 -177.36(19) 1_565 . . . ?
Mg2 O8 C1 C2 3.7(3) 1_565 . . . ?
Mg2 O10 C2 Mg1 -174.9(7) 1_565 . . . ?
Mg2 O10 C2 O9 172.2(2) 1_565 . . . ?
Mg2 O10 C2 C1 -8.6(3) 1_565 . . . ?
Mg2 O12 C3 O11 -174.6(2) 3 . . . ?
Mg2 O12 C3 C4 4.5(3) 3 . . . ?
Mg2 O14 C4 Mg1 176.7(8) 3 . . . ?
Mg2 O14 C4 O13 177.5(2) 3 . . . ?
Mg2 O14 C4 C3 -1.3(3) 3 . . . ?
Mg2 C1 C2 Mg1 -177.11(7) 1_565 . . . ?
Mg2 C1 C2 O9 -174.6(2) 1_565 . . . ?
Mg2 C1 C2 O10 6.19(19) 1_565 . . . ?
O1 P1 O2 Mg2 -167.4(2) . . . . ?
O2 P1 O1 Mg1 -172.39(18) . . . . ?
O3 P1 O1 Mg1 -50.7(2) . . . . ?
O3 P1 O2 Mg2 72.0(2) . . . . ?
O4 P1 O1 Mg1 62.0(2) . . . . ?
O4 P1 O2 Mg2 -41.7(3) . . . . ?
O5 P2 O5 Mg2 166.5(3) 2_656 . . . ?
O6 P2 O5 Mg2 -73.8(3) . . . . ?
O6 P2 O5 Mg2 42.3(3) 2_656 . . . ?
O7 C1 C2 Mg1 1.25(18) . . . . ?
O7 C1 C2 O9 3.8(3) . . . . ?
O7 C1 C2 O10 -175.4(2) . . . . ?
O8 C1 C2 Mg1 -179.7(2) . . . . ?
O8 C1 C2 O9 -177.1(2) . . . . ?
O8 C1 C2 O10 3.6(3) . . . . ?
O11 C3 C4 Mg1 -2.66(18) . . . . ?
O11 C3 C4 Mg2 176.0(2) . . . 3 ?
O11 C3 C4 O13 -2.0(3) . . . . ?
O11 C3 C4 O14 176.9(2) . . . . ?
O12 C3 C4 Mg1 178.1(2) . . . . ?
O12 C3 C4 Mg2 -3.21(19) . . . 3 ?
O12 C3 C4 O13 178.7(2) . . . . ?
O12 C3 C4 O14 -2.3(3) . . . . ?
C7 C8 C9 N2 72.2(3) . . . . ?
C8 C7 N1 C5 71.0(4) . . . . ?
C8 C7 N1 C6 -166.4(3) . . . . ?
C8 C9 N2 C9 -172.7(3) . . . 2_656 ?
N1 C7 C8 C9 179.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431032'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H5 Mg4 O28 P3, 2(H2 O), 2(C4 H12 N2)'
_chemical_formula_sum            'C16 H33 Mg4 N4 O30 P3'
_chemical_formula_weight         951.61
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.7738(3)
_cell_length_b                   9.4840(3)
_cell_length_c                   11.9243(5)
_cell_angle_alpha                78.102(3)
_cell_angle_beta                 78.574(4)
_cell_angle_gamma                86.183(3)
_cell_volume                     842.90(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      72.5240
_cell_measurement_theta_min      4.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             490
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9059
_diffrn_reflns_point_group_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        67.002
_diffrn_reflns_theta_max         67.002
_diffrn_reflns_theta_min         4.767
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   18.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000   60.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000  150.0000 67

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00  135.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   90.00  175.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 15 omega  100.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00  146.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  109.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 58

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega   38.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 22 omega   91.00  176.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega    0.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   94.0000   83.6219 26

#__ type_ start__ end____ width___ exp.time_
 24 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 25 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 26 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -180.0000 84

#__ type_ start__ end____ width___ exp.time_
 27 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 28 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 29 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 30 omega   87.00  134.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
 31 omega   70.00  178.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1072330000
_diffrn_orient_matrix_UB_12      -0.0393027000
_diffrn_orient_matrix_UB_13      0.0982980000
_diffrn_orient_matrix_UB_21      0.1708526000
_diffrn_orient_matrix_UB_22      0.0055004000
_diffrn_orient_matrix_UB_23      -0.0917303000
_diffrn_orient_matrix_UB_31      0.0147202000
_diffrn_orient_matrix_UB_32      0.1612527000
_diffrn_orient_matrix_UB_33      -0.0002347000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.537
_reflns_Friedel_fraction_full    0.536
_reflns_Friedel_fraction_max     0.536
_reflns_number_gt                4552
_reflns_number_total             4630
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.163(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+0.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 OW1(HW1A,HW1B)
2.b Free rotating group:
 OW2(HW2A,HW2B)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O8(H8), O11(H11), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.9966(2) 0.58361(19) 0.18645(15) 0.0163(4) Uani 1 1 d . . . . .
Mg2 Mg 0.3151(2) 0.4764(2) -0.00331(15) 0.0167(4) Uani 1 1 d . . . . .
Mg3 Mg 0.1255(2) 0.0262(2) 0.39627(15) 0.0178(4) Uani 1 1 d . . . . .
Mg4 Mg 0.2159(2) 0.0451(2) 0.77128(15) 0.0176(4) Uani 1 1 d . . . . .
P1 P 0.61886(16) 0.50132(15) 0.15414(11) 0.0173(3) Uani 1 1 d . . . . .
P2 P 0.43332(17) 0.14659(15) 0.49998(12) 0.0185(3) Uani 1 1 d . . . . .
P3 P -0.05459(16) -0.11586(16) 0.67153(12) 0.0195(3) Uani 1 1 d . . . . .
O1 O 0.5202(5) 0.5270(5) 0.0549(4) 0.0267(9) Uani 1 1 d . . . . .
O2 O 0.8025(5) 0.5513(5) 0.1141(4) 0.0263(9) Uani 1 1 d . . . . .
O3 O 0.5295(5) 0.5944(5) 0.2480(4) 0.0248(9) Uani 1 1 d . . . . .
H3 H 0.4234 0.5819 0.2638 0.037 Uiso 1 1 calc GR . . . .
O4 O 0.6097(7) 0.3419(5) 0.2175(4) 0.0361(11) Uani 1 1 d . . . . .
H4 H 0.5466 0.3357 0.2821 0.054 Uiso 1 1 calc GR . . . .
O5 O 0.3588(5) 0.0473(5) 0.4394(4) 0.0278(9) Uani 1 1 d . . . . .
O6 O 0.3298(6) 0.1530(5) 0.6180(4) 0.0303(10) Uani 1 1 d . . . . .
O7 O 0.4735(6) 0.2953(5) 0.4262(4) 0.0289(10) Uani 1 1 d . . . . .
O8 O 0.6221(6) 0.0735(5) 0.5218(4) 0.0342(11) Uani 1 1 d . . . . .
H8 H 0.6945 0.1366 0.5093 0.051 Uiso 1 1 calc GR . . . .
O9 O 0.0321(6) -0.1054(5) 0.5471(4) 0.0304(10) Uani 1 1 d . . . . .
O10 O -0.0119(5) 0.0016(5) 0.7275(4) 0.0271(9) Uani 1 1 d . . . . .
O11 O -0.2604(5) -0.1251(5) 0.6882(4) 0.0294(10) Uani 1 1 d . . . . .
H11 H -0.3019 -0.0460 0.6628 0.044 Uiso 1 1 calc GR . . . .
O12 O -0.0049(6) -0.2650(5) 0.7421(4) 0.0332(11) Uani 1 1 d . . . . .
H12 H -0.0946 -0.3061 0.7785 0.050 Uiso 1 1 calc GR . . . .
O13 O 0.8790(5) 0.7712(4) 0.2359(4) 0.0222(9) Uani 1 1 d . . . . .
O14 O 0.9273(5) 0.9542(5) 0.3163(4) 0.0240(9) Uani 1 1 d . . . . .
O15 O 1.1880(5) 0.6549(5) 0.2657(4) 0.0245(9) Uani 1 1 d . . . . .
O16 O 1.2530(5) 0.8474(4) 0.3279(3) 0.0200(8) Uani 1 1 d . . . . .
O17 O 0.1603(5) 0.4057(4) 0.1580(3) 0.0199(8) Uani 1 1 d . . . . .
O18 O 0.1995(5) 0.1729(5) 0.2357(4) 0.0246(9) Uani 1 1 d . . . . .
O19 O -0.0832(5) 0.4341(5) 0.3430(4) 0.0231(9) Uani 1 1 d . . . . .
O20 O -0.0394(5) 0.2036(5) 0.4245(4) 0.0242(9) Uani 1 1 d . . . . .
O21 O 0.3505(5) -0.1493(4) 0.7526(3) 0.0207(9) Uani 1 1 d . . . . .
O22 O 0.3913(5) -0.3749(5) 0.8416(3) 0.0222(9) Uani 1 1 d . . . . .
O23 O 0.1270(5) -0.1012(5) 0.9440(4) 0.0247(9) Uani 1 1 d . . . . .
O24 O 0.1572(5) -0.3343(5) 1.0264(3) 0.0203(8) Uani 1 1 d . . . . .
O25 O 0.0778(5) 0.2177(5) 0.8367(4) 0.0224(9) Uani 1 1 d . . . . .
O26 O 0.1182(5) 0.3997(5) 0.9224(4) 0.0255(9) Uani 1 1 d . . . . .
O27 O 0.3987(5) 0.1178(5) 0.8549(4) 0.0240(9) Uani 1 1 d . . . . .
O28 O 0.4407(5) 0.2953(5) 0.9423(4) 0.0236(9) Uani 1 1 d . . . . .
OW1 O 0.8167(19) 0.2979(11) -0.3126(12) 0.154(6) Uani 1 1 d . . . . .
HW1A H 0.7959 0.3212 -0.2460 0.231 Uiso 1 1 d R . . . .
HW1B H 0.9044 0.3437 -0.3552 0.231 Uiso 1 1 d R . . . .
OW2 O -0.1944(6) -0.4828(6) 0.8520(4) 0.0373(11) Uani 1 1 d . . . . .
HW2A H -0.2880 -0.4639 0.8976 0.056 Uiso 1 1 d G . . . .
HW2B H -0.1237 -0.5319 0.8918 0.056 Uiso 1 1 d G . . . .
N1 N 0.5982(10) 0.7301(8) -0.5222(6) 0.0522(19) Uani 1 1 d . . . . .
H1A H 0.6523 0.8119 -0.5283 0.063 Uiso 1 1 calc R . . . .
H1B H 0.5933 0.7189 -0.5938 0.063 Uiso 1 1 calc R . . . .
N2 N 0.4321(14) 0.4774(9) -0.3788(7) 0.070(3) Uani 1 1 d . . . . .
H2A H 0.4370 0.4875 -0.3069 0.084 Uiso 1 1 calc R . . . .
H2B H 0.3783 0.3957 -0.3735 0.084 Uiso 1 1 calc R . . . .
N3 N 0.7365(7) 0.0640(9) -0.0549(6) 0.052(2) Uani 1 1 d . . . . .
H3A H 0.6527 0.1247 -0.0787 0.063 Uiso 1 1 calc R . . . .
H3B H 0.8315 0.0759 -0.1112 0.063 Uiso 1 1 calc R . . . .
N4 N 0.5753(6) -0.0844(6) 0.1694(4) 0.0234(11) Uani 1 1 d . . . . .
H4A H 0.6634 -0.1443 0.1870 0.028 Uiso 1 1 calc R . . . .
H4B H 0.4843 -0.1023 0.2282 0.028 Uiso 1 1 calc R . . . .
C1 C 0.9686(7) 0.8411(6) 0.2810(5) 0.0181(11) Uani 1 1 d . . . . .
C2 C 1.1537(7) 0.7756(6) 0.2930(4) 0.0166(11) Uani 1 1 d . . . . .
C3 C 0.1308(7) 0.2935(7) 0.2374(5) 0.0211(12) Uani 1 1 d . . . . .
C4 C -0.0125(7) 0.3132(6) 0.3455(5) 0.0182(12) Uani 1 1 d . . . . .
C5 C 0.3222(7) -0.2522(6) 0.8364(5) 0.0181(11) Uani 1 1 d . . . . .
C6 C 0.1886(7) -0.2248(6) 0.9460(5) 0.0161(11) Uani 1 1 d . . . . .
C7 C 0.1650(7) 0.2884(7) 0.8828(5) 0.0201(12) Uani 1 1 d . . . . .
C8 C 0.3521(7) 0.2274(6) 0.8940(4) 0.0174(11) Uani 1 1 d . . . . .
C9 C 0.4170(8) 0.7381(7) -0.4533(5) 0.0253(13) Uani 1 1 d . . . . .
H9A H 0.4225 0.7585 -0.3777 0.030 Uiso 1 1 calc R . . . .
H9B H 0.3513 0.8164 -0.4934 0.030 Uiso 1 1 calc R . . . .
C10 C 0.3278(10) 0.6050(10) -0.4374(7) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.3127 0.5891 -0.5126 0.058 Uiso 1 1 calc R . . . .
H10B H 0.2123 0.6117 -0.3895 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6993(10) 0.6066(9) -0.4641(7) 0.0414(17) Uani 1 1 d . . . . .
H11A H 0.8149 0.5995 -0.5119 0.050 Uiso 1 1 calc R . . . .
H11B H 0.7144 0.6239 -0.3893 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6094(9) 0.4708(7) -0.4464(5) 0.0279(14) Uani 1 1 d . . . . .
H12A H 0.6039 0.4492 -0.5216 0.033 Uiso 1 1 calc R . . . .
H12B H 0.6760 0.3935 -0.4060 0.033 Uiso 1 1 calc R . . . .
C13 C 0.6780(10) -0.0840(10) -0.0357(6) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.7736 -0.1508 -0.0182 0.056 Uiso 1 1 calc R . . . .
H13B H 0.6453 -0.1008 -0.1061 0.056 Uiso 1 1 calc R . . . .
C14 C 0.5264(9) -0.1104(8) 0.0618(6) 0.0302(14) Uani 1 1 d . . . . .
H14A H 0.4898 -0.2090 0.0738 0.036 Uiso 1 1 calc R . . . .
H14B H 0.4288 -0.0467 0.0431 0.036 Uiso 1 1 calc R . . . .
C15 C 0.7791(9) 0.1001(8) 0.0542(8) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.8823 0.0446 0.0735 0.053 Uiso 1 1 calc R . . . .
H15B H 0.8053 0.2015 0.0400 0.053 Uiso 1 1 calc R . . . .
C16 C 0.6294(8) 0.0675(8) 0.1541(6) 0.0327(14) Uani 1 1 d . . . . .
H16A H 0.5311 0.1329 0.1398 0.039 Uiso 1 1 calc R . . . .
H16B H 0.6636 0.0816 0.2248 0.039 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 3.268(2) 1_655 ?
Mg1 O2 1.950(4) . ?
Mg1 O13 2.086(4) . ?
Mg1 O15 2.126(4) . ?
Mg1 O17 2.088(4) 1_655 ?
Mg1 O19 2.109(4) 1_655 ?
Mg1 O24 2.093(4) 1_664 ?
Mg1 C3 2.864(6) 1_655 ?
Mg1 C4 2.854(6) 1_655 ?
Mg2 Mg1 3.268(2) 1_455 ?
Mg2 O1 1.983(4) . ?
Mg2 O17 2.064(4) . ?
Mg2 O22 2.088(4) 1_564 ?
Mg2 O24 2.157(4) 1_564 ?
Mg2 O26 2.147(4) 1_554 ?
Mg2 O28 2.076(5) 1_554 ?
Mg2 C5 2.869(6) 1_564 ?
Mg2 C8 2.850(6) 1_554 ?
Mg3 O5 2.014(4) . ?
Mg3 O9 2.000(5) . ?
Mg3 O14 2.177(4) 1_445 ?
Mg3 O16 2.133(4) 1_445 ?
Mg3 O18 2.122(4) . ?
Mg3 O20 2.088(4) . ?
Mg3 C3 2.832(6) . ?
Mg3 C4 2.848(6) . ?
Mg4 O6 1.970(5) . ?
Mg4 O10 2.033(4) . ?
Mg4 O21 2.088(4) . ?
Mg4 O23 2.243(5) . ?
Mg4 O25 2.099(5) . ?
Mg4 O27 2.113(4) . ?
Mg4 C7 2.861(7) . ?
Mg4 C8 2.855(6) . ?
P1 O1 1.505(4) . ?
P1 O2 1.489(4) . ?
P1 O3 1.591(4) . ?
P1 O4 1.544(5) . ?
P2 O5 1.504(5) . ?
P2 O6 1.487(5) . ?
P2 O7 1.516(5) . ?
P2 O8 1.626(4) . ?
P3 O9 1.489(5) . ?
P3 O10 1.497(5) . ?
P3 O11 1.578(4) . ?
P3 O12 1.557(5) . ?
O3 H3 0.8200 . ?
O4 H4 0.8200 . ?
O8 H8 0.8200 . ?
O11 H11 0.8200 . ?
O12 H12 0.8200 . ?
O13 C1 1.253(7) . ?
O14 Mg3 2.177(4) 1_665 ?
O14 C1 1.231(7) . ?
O15 C2 1.251(7) . ?
O16 Mg3 2.133(4) 1_665 ?
O16 C2 1.244(7) . ?
O17 Mg1 2.088(4) 1_455 ?
O17 C3 1.269(7) . ?
O18 C3 1.233(8) . ?
O19 Mg1 2.109(4) 1_455 ?
O19 C4 1.236(7) . ?
O20 C4 1.248(7) . ?
O21 C5 1.240(7) . ?
O22 Mg2 2.088(4) 1_546 ?
O22 C5 1.244(7) . ?
O23 C6 1.234(7) . ?
O24 Mg1 2.093(4) 1_446 ?
O24 Mg2 2.157(4) 1_546 ?
O24 C6 1.260(7) . ?
O25 C7 1.254(7) . ?
O26 Mg2 2.147(4) 1_556 ?
O26 C7 1.247(8) . ?
O27 C8 1.229(7) . ?
O28 Mg2 2.076(5) 1_556 ?
O28 C8 1.261(7) . ?
OW1 HW1A 0.8499 . ?
OW1 HW1B 0.8500 . ?
OW2 HW2A 0.8502 . ?
OW2 HW2B 0.8499 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C9 1.489(9) . ?
N1 C11 1.492(10) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C10 1.535(12) . ?
N2 C12 1.457(11) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C13 1.463(12) . ?
N3 C15 1.513(12) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C14 1.479(8) . ?
N4 C16 1.493(8) . ?
C1 C2 1.550(7) . ?
C3 Mg1 2.864(6) 1_455 ?
C3 C4 1.563(7) . ?
C4 Mg1 2.854(6) 1_455 ?
C5 Mg2 2.869(6) 1_546 ?
C5 C6 1.556(7) . ?
C7 C8 1.550(7) . ?
C8 Mg2 2.850(6) 1_556 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.441(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.464(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.476(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.488(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 Mg2 97.61(15) . 1_655 ?
O2 Mg1 O13 92.94(19) . . ?
O2 Mg1 O15 170.1(2) . . ?
O2 Mg1 O17 100.8(2) . 1_655 ?
O2 Mg1 O19 95.64(18) . 1_655 ?
O2 Mg1 O24 93.37(18) . 1_664 ?
O2 Mg1 C3 99.37(19) . 1_655 ?
O2 Mg1 C4 97.27(18) . 1_655 ?
O13 Mg1 Mg2 141.10(14) . 1_655 ?
O13 Mg1 O15 77.40(16) . . ?
O13 Mg1 O17 166.25(18) . 1_655 ?
O13 Mg1 O19 99.68(17) . 1_655 ?
O13 Mg1 O24 101.83(17) . 1_664 ?
O13 Mg1 C3 152.48(18) . 1_655 ?
O13 Mg1 C4 122.51(18) . 1_655 ?
O15 Mg1 Mg2 88.75(12) . 1_655 ?
O15 Mg1 C3 90.35(17) . 1_655 ?
O15 Mg1 C4 89.94(17) . 1_655 ?
O17 Mg1 Mg2 37.82(11) 1_655 1_655 ?
O17 Mg1 O15 88.90(17) 1_655 . ?
O17 Mg1 O19 78.46(16) 1_655 1_655 ?
O17 Mg1 O24 78.22(16) 1_655 1_664 ?
O17 Mg1 C3 23.69(17) 1_655 1_655 ?
O17 Mg1 C4 55.36(16) 1_655 1_655 ?
O19 Mg1 Mg2 116.25(13) 1_655 1_655 ?
O19 Mg1 O15 88.30(18) 1_655 . ?
O19 Mg1 C3 54.87(16) 1_655 1_655 ?
O19 Mg1 C4 23.18(16) 1_655 1_655 ?
O24 Mg1 Mg2 40.46(12) 1_664 1_655 ?
O24 Mg1 O15 86.52(17) 1_664 . ?
O24 Mg1 O19 156.19(18) 1_664 1_655 ?
O24 Mg1 C3 101.91(18) 1_664 1_655 ?
O24 Mg1 C4 133.52(18) 1_664 1_655 ?
C3 Mg1 Mg2 61.49(13) 1_655 1_655 ?
C4 Mg1 Mg2 93.19(13) 1_655 1_655 ?
C4 Mg1 C3 31.72(15) 1_655 1_655 ?
O1 Mg2 Mg1 99.94(15) . 1_455 ?
O1 Mg2 O17 96.72(18) . . ?
O1 Mg2 O22 89.71(18) . 1_564 ?
O1 Mg2 O24 96.23(19) . 1_564 ?
O1 Mg2 O26 171.8(2) . 1_554 ?
O1 Mg2 O28 93.48(19) . 1_554 ?
O1 Mg2 C5 91.47(18) . 1_564 ?
O1 Mg2 C8 117.09(18) . 1_554 ?
O17 Mg2 Mg1 38.35(12) . 1_455 ?
O17 Mg2 O22 154.04(18) . 1_564 ?
O17 Mg2 O24 77.31(15) . 1_564 ?
O17 Mg2 O26 87.24(18) . 1_554 ?
O17 Mg2 O28 106.83(18) . 1_554 ?
O17 Mg2 C5 131.43(18) . 1_564 ?
O17 Mg2 C8 102.84(17) . 1_554 ?
O22 Mg2 Mg1 115.78(13) 1_564 1_455 ?
O22 Mg2 O24 77.00(16) 1_564 1_564 ?
O22 Mg2 O26 89.84(18) 1_564 1_554 ?
O22 Mg2 C5 22.83(16) 1_564 1_564 ?
O22 Mg2 C8 96.41(17) 1_564 1_554 ?
O24 Mg2 Mg1 39.02(11) 1_564 1_455 ?
O24 Mg2 C5 54.19(15) 1_564 1_564 ?
O24 Mg2 C8 146.17(17) 1_564 1_554 ?
O26 Mg2 Mg1 87.67(13) 1_554 1_455 ?
O26 Mg2 O24 91.69(16) 1_554 1_564 ?
O26 Mg2 C5 91.30(16) 1_554 1_564 ?
O26 Mg2 C8 54.81(16) 1_554 1_554 ?
O28 Mg2 Mg1 143.63(14) 1_554 1_455 ?
O28 Mg2 O22 97.80(18) 1_554 1_564 ?
O28 Mg2 O24 168.93(18) 1_554 1_564 ?
O28 Mg2 O26 78.42(17) 1_554 1_554 ?
O28 Mg2 C5 120.38(19) 1_554 1_564 ?
O28 Mg2 C8 23.62(15) 1_554 1_554 ?
C5 Mg2 Mg1 93.08(12) 1_564 1_455 ?
C8 Mg2 Mg1 130.94(13) 1_554 1_455 ?
C8 Mg2 C5 115.52(16) 1_554 1_564 ?
O5 Mg3 O14 160.62(19) . 1_445 ?
O5 Mg3 O16 84.07(18) . 1_445 ?
O5 Mg3 O18 90.66(19) . . ?
O5 Mg3 O20 110.1(2) . . ?
O5 Mg3 C3 95.77(18) . . ?
O5 Mg3 C4 104.78(18) . . ?
O9 Mg3 O5 94.1(2) . . ?
O9 Mg3 O14 90.02(19) . 1_445 ?
O9 Mg3 O16 90.22(19) . 1_445 ?
O9 Mg3 O18 174.5(2) . . ?
O9 Mg3 O20 96.98(19) . . ?
O9 Mg3 C3 152.3(2) . . ?
O9 Mg3 C4 120.38(19) . . ?
O14 Mg3 C3 89.19(17) 1_445 . ?
O14 Mg3 C4 89.29(16) 1_445 . ?
O16 Mg3 O14 76.97(16) 1_445 1_445 ?
O16 Mg3 C3 116.48(18) 1_445 . ?
O16 Mg3 C4 146.68(18) 1_445 . ?
O18 Mg3 O14 86.39(18) . 1_445 ?
O18 Mg3 O16 92.96(17) . 1_445 ?
O18 Mg3 C3 23.71(17) . . ?
O18 Mg3 C4 55.53(16) . . ?
O20 Mg3 O14 88.08(17) . 1_445 ?
O20 Mg3 O16 163.43(18) . 1_445 ?
O20 Mg3 O18 78.81(17) . . ?
O20 Mg3 C3 55.33(17) . . ?
O20 Mg3 C4 23.42(16) . . ?
C3 Mg3 C4 31.94(15) . . ?
O6 Mg4 O10 98.4(2) . . ?
O6 Mg4 O21 95.04(19) . . ?
O6 Mg4 O23 170.4(2) . . ?
O6 Mg4 O25 98.4(2) . . ?
O6 Mg4 O27 91.53(19) . . ?
O6 Mg4 C7 95.34(19) . . ?
O6 Mg4 C8 92.69(19) . . ?
O10 Mg4 O21 98.12(19) . . ?
O10 Mg4 O23 87.14(18) . . ?
O10 Mg4 O25 86.63(18) . . ?
O10 Mg4 O27 162.57(19) . . ?
O10 Mg4 C7 110.04(18) . . ?
O10 Mg4 C8 141.12(19) . . ?
O21 Mg4 O23 76.38(16) . . ?
O21 Mg4 O25 164.92(18) . . ?
O21 Mg4 O27 95.21(17) . . ?
O21 Mg4 C7 148.10(17) . . ?
O21 Mg4 C8 117.95(17) . . ?
O23 Mg4 C7 90.02(16) . . ?
O23 Mg4 C8 87.74(16) . . ?
O25 Mg4 O23 89.65(17) . . ?
O25 Mg4 O27 77.74(17) . . ?
O25 Mg4 C7 23.43(16) . . ?
O25 Mg4 C8 54.82(16) . . ?
O27 Mg4 O23 85.14(17) . . ?
O27 Mg4 C7 54.45(16) . . ?
O27 Mg4 C8 23.02(16) . . ?
C8 Mg4 C7 31.46(14) . . ?
O1 P1 O3 109.5(2) . . ?
O1 P1 O4 110.8(3) . . ?
O2 P1 O1 111.4(3) . . ?
O2 P1 O3 105.7(2) . . ?
O2 P1 O4 112.6(3) . . ?
O4 P1 O3 106.7(2) . . ?
O5 P2 O7 114.1(3) . . ?
O5 P2 O8 105.1(3) . . ?
O6 P2 O5 113.4(3) . . ?
O6 P2 O7 112.2(3) . . ?
O6 P2 O8 105.5(3) . . ?
O7 P2 O8 105.6(3) . . ?
O9 P3 O10 114.9(3) . . ?
O9 P3 O11 111.7(3) . . ?
O9 P3 O12 108.6(3) . . ?
O10 P3 O11 109.3(3) . . ?
O10 P3 O12 109.6(3) . . ?
O12 P3 O11 101.8(2) . . ?
P1 O1 Mg2 146.5(3) . . ?
P1 O2 Mg1 136.9(3) . . ?
P1 O3 H3 109.5 . . ?
P1 O4 H4 109.5 . . ?
P2 O5 Mg3 136.0(3) . . ?
P2 O6 Mg4 147.2(3) . . ?
P2 O8 H8 109.5 . . ?
P3 O9 Mg3 146.0(3) . . ?
P3 O10 Mg4 130.6(3) . . ?
P3 O11 H11 109.5 . . ?
P3 O12 H12 109.5 . . ?
C1 O13 Mg1 116.5(4) . . ?
C1 O14 Mg3 113.6(3) . 1_665 ?
C2 O15 Mg1 114.5(3) . . ?
C2 O16 Mg3 113.9(3) . 1_665 ?
Mg2 O17 Mg1 103.83(18) . 1_455 ?
C3 O17 Mg1 114.9(4) . 1_455 ?
C3 O17 Mg2 141.1(4) . . ?
C3 O18 Mg3 112.5(4) . . ?
C4 O19 Mg1 114.6(4) . 1_455 ?
C4 O20 Mg3 114.9(4) . . ?
C5 O21 Mg4 117.3(4) . . ?
C5 O22 Mg2 116.5(4) . 1_546 ?
C6 O23 Mg4 112.1(4) . . ?
Mg1 O24 Mg2 100.52(18) 1_446 1_546 ?
C6 O24 Mg1 144.6(4) . 1_446 ?
C6 O24 Mg2 114.8(3) . 1_546 ?
C7 O25 Mg4 114.8(4) . . ?
C7 O26 Mg2 113.4(4) . 1_556 ?
C8 O27 Mg4 114.8(4) . . ?
C8 O28 Mg2 115.1(4) . 1_556 ?
HW1A OW1 HW1B 109.5 . . ?
HW2A OW2 HW2B 109.5 . . ?
H1A N1 H1B 108.1 . . ?
C9 N1 H1A 109.6 . . ?
C9 N1 H1B 109.6 . . ?
C9 N1 C11 110.2(6) . . ?
C11 N1 H1A 109.6 . . ?
C11 N1 H1B 109.6 . . ?
H2A N2 H2B 108.2 . . ?
C10 N2 H2A 109.6 . . ?
C10 N2 H2B 109.6 . . ?
C12 N2 H2A 109.6 . . ?
C12 N2 H2B 109.6 . . ?
C12 N2 C10 110.1(6) . . ?
H3A N3 H3B 107.9 . . ?
C13 N3 H3A 109.2 . . ?
C13 N3 H3B 109.2 . . ?
C13 N3 C15 112.2(6) . . ?
C15 N3 H3A 109.2 . . ?
C15 N3 H3B 109.2 . . ?
H4A N4 H4B 108.0 . . ?
C14 N4 H4A 109.5 . . ?
C14 N4 H4B 109.5 . . ?
C14 N4 C16 110.9(5) . . ?
C16 N4 H4A 109.5 . . ?
C16 N4 H4B 109.5 . . ?
O13 C1 C2 115.1(5) . . ?
O14 C1 O13 128.0(5) . . ?
O14 C1 C2 116.9(5) . . ?
O15 C2 C1 116.0(5) . . ?
O16 C2 O15 126.6(5) . . ?
O16 C2 C1 117.4(5) . . ?
Mg3 C3 Mg1 148.4(2) . 1_455 ?
O17 C3 Mg1 41.4(3) . 1_455 ?
O17 C3 Mg3 169.7(4) . . ?
O17 C3 C4 115.0(5) . . ?
O18 C3 Mg1 167.3(4) . 1_455 ?
O18 C3 Mg3 43.8(3) . . ?
O18 C3 O17 126.9(6) . . ?
O18 C3 C4 118.1(5) . . ?
C4 C3 Mg1 73.8(3) . 1_455 ?
C4 C3 Mg3 74.6(3) . . ?
Mg3 C4 Mg1 148.0(2) . 1_455 ?
O19 C4 Mg1 42.2(3) . 1_455 ?
O19 C4 Mg3 169.4(4) . . ?
O19 C4 O20 128.3(5) . . ?
O19 C4 C3 116.6(5) . . ?
O20 C4 Mg1 170.3(4) . 1_455 ?
O20 C4 Mg3 41.7(3) . . ?
O20 C4 C3 115.1(5) . . ?
C3 C4 Mg1 74.5(3) . 1_455 ?
C3 C4 Mg3 73.5(3) . . ?
O21 C5 Mg2 167.0(4) . 1_546 ?
O21 C5 O22 126.3(5) . . ?
O21 C5 C6 116.9(5) . . ?
O22 C5 Mg2 40.6(3) . 1_546 ?
O22 C5 C6 116.8(5) . . ?
C6 C5 Mg2 76.2(3) . 1_546 ?
O23 C6 O24 128.2(5) . . ?
O23 C6 C5 117.2(5) . . ?
O24 C6 C5 114.6(5) . . ?
O25 C7 Mg4 41.7(3) . . ?
O25 C7 C8 115.6(5) . . ?
O26 C7 Mg4 169.2(4) . . ?
O26 C7 O25 127.9(5) . . ?
O26 C7 C8 116.5(5) . . ?
C8 C7 Mg4 74.0(3) . . ?
Mg2 C8 Mg4 149.7(2) 1_556 . ?
O27 C8 Mg2 168.0(4) . 1_556 ?
O27 C8 Mg4 42.2(3) . . ?
O27 C8 O28 126.7(5) . . ?
O27 C8 C7 116.7(5) . . ?
O28 C8 Mg2 41.3(3) . 1_556 ?
O28 C8 Mg4 168.7(4) . . ?
O28 C8 C7 116.6(5) . . ?
C7 C8 Mg2 75.3(3) . 1_556 ?
C7 C8 Mg4 74.5(3) . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 N1 111.2(6) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 N2 110.9(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 N1 111.3(6) . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N2 C12 C11 111.7(6) . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 C14 110.7(6) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
N4 C14 H14A 109.7 . . ?
N4 C14 H14B 109.7 . . ?
C13 C14 N4 109.7(5) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 N3 110.9(6) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N4 C16 H16A 109.6 . . ?
N4 C16 H16B 109.6 . . ?
C15 C16 N4 110.1(6) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O13 C1 O14 179.8(5) . . . . ?
Mg1 O13 C1 C2 -0.1(6) . . . . ?
Mg1 O15 C2 O16 -171.3(5) . . . . ?
Mg1 O15 C2 C1 8.4(6) . . . . ?
Mg1 O17 C3 Mg3 -163(2) 1_455 . . . ?
Mg1 O17 C3 O18 173.5(5) 1_455 . . . ?
Mg1 O17 C3 C4 -4.5(6) 1_455 . . . ?
Mg1 O19 C4 Mg3 166.0(19) 1_455 . . . ?
Mg1 O19 C4 O20 -177.1(5) 1_455 . . . ?
Mg1 O19 C4 C3 3.7(6) 1_455 . . . ?
Mg1 O24 C6 O23 8.9(11) 1_446 . . . ?
Mg1 O24 C6 C5 -171.0(4) 1_446 . . . ?
Mg1 C3 C4 Mg3 -179.24(17) 1_455 . . . ?
Mg1 C3 C4 O19 -2.6(4) 1_455 . . . ?
Mg1 C3 C4 O20 178.1(5) 1_455 . . . ?
Mg2 O17 C3 Mg1 -175.8(7) . . . 1_455 ?
Mg2 O17 C3 Mg3 21(3) . . . . ?
Mg2 O17 C3 O18 -2.2(10) . . . . ?
Mg2 O17 C3 C4 179.8(4) . . . . ?
Mg2 O22 C5 O21 179.6(4) 1_546 . . . ?
Mg2 O22 C5 C6 0.2(6) 1_546 . . . ?
Mg2 O24 C6 O23 -174.5(5) 1_546 . . . ?
Mg2 O24 C6 C5 5.6(6) 1_546 . . . ?
Mg2 O26 C7 Mg4 -166(2) 1_556 . . . ?
Mg2 O26 C7 O25 178.5(5) 1_556 . . . ?
Mg2 O26 C7 C8 -0.1(6) 1_556 . . . ?
Mg2 O28 C8 Mg4 167.5(18) 1_556 . . . ?
Mg2 O28 C8 O27 179.9(5) 1_556 . . . ?
Mg2 O28 C8 C7 -0.1(6) 1_556 . . . ?
Mg2 C5 C6 O23 176.2(5) 1_546 . . . ?
Mg2 C5 C6 O24 -3.9(4) 1_546 . . . ?
Mg3 O14 C1 O13 176.9(5) 1_665 . . . ?
Mg3 O14 C1 C2 -3.2(6) 1_665 . . . ?
Mg3 O16 C2 O15 -168.5(5) 1_665 . . . ?
Mg3 O16 C2 C1 11.8(6) 1_665 . . . ?
Mg3 O18 C3 Mg1 -166.0(17) . . . 1_455 ?
Mg3 O18 C3 O17 174.2(5) . . . . ?
Mg3 O18 C3 C4 -7.9(6) . . . . ?
Mg3 O20 C4 O19 -175.4(5) . . . . ?
Mg3 O20 C4 C3 3.8(6) . . . . ?
Mg3 C3 C4 Mg1 179.24(17) . . . 1_455 ?
Mg3 C3 C4 O19 176.7(5) . . . . ?
Mg3 C3 C4 O20 -2.6(4) . . . . ?
Mg4 O21 C5 Mg2 -178.2(15) . . . 1_546 ?
Mg4 O21 C5 O22 -179.2(4) . . . . ?
Mg4 O21 C5 C6 0.3(6) . . . . ?
Mg4 O23 C6 O24 -175.5(5) . . . . ?
Mg4 O23 C6 C5 4.4(6) . . . . ?
Mg4 O25 C7 O26 175.7(5) . . . . ?
Mg4 O25 C7 C8 -5.7(6) . . . . ?
Mg4 O27 C8 Mg2 -176.1(17) . . . 1_556 ?
Mg4 O27 C8 O28 -176.4(5) . . . . ?
Mg4 O27 C8 C7 3.7(6) . . . . ?
Mg4 C7 C8 Mg2 177.40(17) . . . 1_556 ?
Mg4 C7 C8 O27 -2.5(4) . . . . ?
Mg4 C7 C8 O28 177.5(5) . . . . ?
O1 P1 O2 Mg1 168.6(4) . . . . ?
O2 P1 O1 Mg2 161.1(5) . . . . ?
O3 P1 O1 Mg2 -82.3(6) . . . . ?
O3 P1 O2 Mg1 49.8(5) . . . . ?
O4 P1 O1 Mg2 35.0(6) . . . . ?
O4 P1 O2 Mg1 -66.3(5) . . . . ?
O5 P2 O6 Mg4 49.7(7) . . . . ?
O6 P2 O5 Mg3 55.1(5) . . . . ?
O7 P2 O5 Mg3 -75.1(5) . . . . ?
O7 P2 O6 Mg4 -179.3(5) . . . . ?
O8 P2 O5 Mg3 169.7(4) . . . . ?
O8 P2 O6 Mg4 -64.8(6) . . . . ?
O9 P3 O10 Mg4 -68.8(4) . . . . ?
O10 P3 O9 Mg3 -31.2(7) . . . . ?
O11 P3 O9 Mg3 94.1(6) . . . . ?
O11 P3 O10 Mg4 164.7(3) . . . . ?
O12 P3 O9 Mg3 -154.4(5) . . . . ?
O12 P3 O10 Mg4 53.9(4) . . . . ?
O13 C1 C2 O15 -5.8(7) . . . . ?
O13 C1 C2 O16 173.9(5) . . . . ?
O14 C1 C2 O15 174.3(5) . . . . ?
O14 C1 C2 O16 -6.0(7) . . . . ?
O17 C3 C4 Mg1 3.1(4) . . . 1_455 ?
O17 C3 C4 Mg3 -176.2(5) . . . . ?
O17 C3 C4 O19 0.5(7) . . . . ?
O17 C3 C4 O20 -178.8(5) . . . . ?
O18 C3 C4 Mg1 -175.1(5) . . . 1_455 ?
O18 C3 C4 Mg3 5.6(4) . . . . ?
O18 C3 C4 O19 -177.7(5) . . . . ?
O18 C3 C4 O20 3.0(7) . . . . ?
O21 C5 C6 O23 -3.5(7) . . . . ?
O21 C5 C6 O24 176.5(5) . . . . ?
O22 C5 C6 O23 176.1(5) . . . . ?
O22 C5 C6 O24 -4.0(7) . . . . ?
O25 C7 C8 Mg2 -178.7(5) . . . 1_556 ?
O25 C7 C8 Mg4 3.9(4) . . . . ?
O25 C7 C8 O27 1.4(7) . . . . ?
O25 C7 C8 O28 -178.6(5) . . . . ?
O26 C7 C8 Mg2 0.1(4) . . . 1_556 ?
O26 C7 C8 Mg4 -177.3(5) . . . . ?
O26 C7 C8 O27 -179.8(5) . . . . ?
O26 C7 C8 O28 0.2(7) . . . . ?
N1 C9 C10 N2 56.6(8) . . . . ?
N1 C11 C12 N2 -56.8(8) . . . . ?
N3 C13 C14 N4 -58.9(7) . . . . ?
N3 C15 C16 N4 53.3(7) . . . . ?
C9 N1 C11 C12 56.0(8) . . . . ?
C10 N2 C12 C11 55.5(8) . . . . ?
C11 N1 C9 C10 -56.9(8) . . . . ?
C12 N2 C10 C9 -56.0(8) . . . . ?
C13 N3 C15 C16 -53.2(8) . . . . ?
C14 N4 C16 C15 -57.9(7) . . . . ?
C15 N3 C13 C14 55.7(7) . . . . ?
C16 N4 C14 C13 60.3(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431033'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_audit_creation_date             2015-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H5 Mg2 O17 P2, H2 O, O, C6 H20 N3'
_chemical_formula_sum            'C10 H29 Mg2 N3 O19 P2'
_chemical_formula_weight         605.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3254(2)
_cell_length_b                   9.4280(3)
_cell_length_c                   14.3060(4)
_cell_angle_alpha                96.449(2)
_cell_angle_beta                 103.879(2)
_cell_angle_gamma                104.350(2)
_cell_volume                     1163.07(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11600
_cell_measurement_temperature    292.8(4)
_cell_measurement_theta_max      72.5130
_cell_measurement_theta_min      4.9150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20658
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.925
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   90.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   20.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   63.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   75.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   98.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  135.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00  146.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00  116.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 20 omega  101.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   96.0000  -44.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 22 omega   70.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

#__ type_ start__ end____ width___ exp.time_
 23 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 24 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 25 omega   18.00  106.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 26 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
 27 omega   23.00   90.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
 28 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 34 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 36 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 37 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 38 omega   87.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 40 omega   90.00  175.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 43 omega   70.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

#__ type_ start__ end____ width___ exp.time_
 44 omega    7.00  108.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   19.0000 -180.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1698326000
_diffrn_orient_matrix_UB_12      0.0880982000
_diffrn_orient_matrix_UB_13      0.0172700000
_diffrn_orient_matrix_UB_21      0.0054471000
_diffrn_orient_matrix_UB_22      0.0696220000
_diffrn_orient_matrix_UB_23      0.1039605000
_diffrn_orient_matrix_UB_31      0.0513994000
_diffrn_orient_matrix_UB_32      -0.1296952000
_diffrn_orient_matrix_UB_33      0.0402845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3852
_reflns_number_total             4163
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+0.3362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(OW3')=1-FVAR(1)
 Sof(OW3)=FVAR(1)
3.a Riding coordinates:
 OW1(HW1A,HW1B), OW2(HW2A,HW2B)
3.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
3.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C), N3(H3A,H3B,H3C)
3.d Tetrahedral OH refined with riding coordinates:
 O4(H4), O6(H6), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.20695(8) 0.48237(8) 0.89214(5) 0.02143(19) Uani 1 1 d . . . . .
Mg2 Mg 0.16084(8) 0.29821(7) 0.53675(5) 0.01989(19) Uani 1 1 d . . . . .
P1 P 0.33949(6) 0.59343(6) 0.71123(3) 0.01950(17) Uani 1 1 d . . . . .
P2 P 0.38416(7) 0.14903(6) 0.43207(4) 0.02640(18) Uani 1 1 d . . . . .
O1 O 0.25911(19) 0.59703(18) 0.79062(11) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.31249(19) 0.44102(18) 0.65459(12) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.51454(19) 0.66767(19) 0.75113(13) 0.0341(4) Uani 1 1 d . . . . .
O4 O 0.27001(18) 0.69471(18) 0.64198(11) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.3318 0.7304 0.6127 0.041 Uiso 1 1 calc R . . . .
O5 O 0.3398(2) 0.26533(19) 0.48894(13) 0.0339(4) Uani 1 1 d . . . . .
O6 O 0.3302(3) 0.1485(3) 0.32177(14) 0.0669(8) Uani 1 1 d . . . . .
H6 H 0.3917 0.2147 0.3071 0.100 Uiso 1 1 calc R . . . .
O7 O 0.2926(2) -0.0098(2) 0.44178(18) 0.0459(5) Uani 1 1 d . . . . .
H7 H 0.3525 -0.0499 0.4725 0.069 Uiso 1 1 calc R . . . .
O8 O 0.5564(2) 0.1715(2) 0.46475(15) 0.0386(4) Uani 1 1 d . . . . .
O9 O 0.05086(19) 0.60278(19) 0.91350(12) 0.0297(4) Uani 1 1 d . . . . .
O10 O -0.11317(19) 0.62010(19) 1.00228(12) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.39429(18) 0.62770(18) 1.00460(11) 0.0275(4) Uani 1 1 d . . . . .
O12 O 0.63122(17) 0.63904(17) 1.09309(11) 0.0255(3) Uani 1 1 d . . . . .
O13 O -0.00395(18) 0.12868(17) 0.42257(11) 0.0270(3) Uani 1 1 d . . . . .
O14 O -0.12577(17) -0.11447(16) 0.39272(11) 0.0243(3) Uani 1 1 d . . . . .
O15 O 0.12749(17) 0.44567(17) 0.44259(11) 0.0240(3) Uani 1 1 d . . . . .
O16 O 0.01410(17) 0.62725(17) 0.42108(11) 0.0244(3) Uani 1 1 d . . . . .
OW1 O 0.0529(2) 0.3117(2) 0.78648(12) 0.0379(4) Uani 1 1 d . . . . .
HW1A H -0.0227 0.2477 0.7940 0.057 Uiso 1 1 d R . . . .
HW1B H 0.0312 0.3205 0.7274 0.057 Uiso 1 1 d R . . . .
OW2 O 0.1631(3) -0.0907(2) 0.17567(18) 0.0561(6) Uani 1 1 d . . . . .
HW2A H 0.1432 -0.0489 0.1259 0.084 Uiso 1 1 d R . . . .
HW2B H 0.1904 -0.0169 0.2277 0.084 Uiso 1 1 d R . . . .
OW3 O 0.2315(10) 0.1589(5) 1.0806(6) 0.0605(19) Uani 0.68(3) 1 d . . P A 1
OW3' O 0.1938(12) 0.200(2) 1.1233(18) 0.063(7) Uani 0.32(3) 1 d . . P A 2
N1 N 0.6254(2) 0.4529(2) 0.63152(15) 0.0312(4) Uani 1 1 d . . . . .
H1A H 0.6837 0.4897 0.5940 0.047 Uiso 1 1 calc R . . . .
H1B H 0.5400 0.3854 0.5943 0.047 Uiso 1 1 calc R . . . .
H1C H 0.6004 0.5263 0.6627 0.047 Uiso 1 1 calc R . . . .
N2 N 0.3742(2) 0.1318(2) 0.77014(13) 0.0259(4) Uani 1 1 d . . . . .
H2A H 0.3792 0.2074 0.8153 0.031 Uiso 1 1 calc R . . . .
H2B H 0.2791 0.1022 0.7300 0.031 Uiso 1 1 calc R . . . .
N3 N 0.0697(3) -0.2061(3) 0.76699(18) 0.0417(5) Uani 1 1 d . . . . .
H3A H -0.0317 -0.2226 0.7445 0.063 Uiso 1 1 calc R . . . .
H3B H 0.1125 -0.1938 0.7181 0.063 Uiso 1 1 calc R . . . .
H3C H 0.0894 -0.2836 0.7923 0.063 Uiso 1 1 calc R . . . .
C1 C -0.0182(2) 0.5655(2) 0.97538(15) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.5064(2) 0.5775(2) 1.02772(14) 0.0214(4) Uani 1 1 d . . . . .
C3 C -0.0378(2) 0.0046(2) 0.44620(14) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.0411(2) 0.5224(2) 0.46020(14) 0.0194(4) Uani 1 1 d . . . . .
C5 C 0.7125(3) 0.3818(3) 0.70432(19) 0.0361(6) Uani 1 1 d . . . . .
H5A H 0.8064 0.4552 0.7441 0.043 Uiso 1 1 calc R . . . .
H5B H 0.7412 0.3030 0.6702 0.043 Uiso 1 1 calc R . . . .
C6 C 0.6177(3) 0.3181(3) 0.76954(17) 0.0325(5) Uani 1 1 d . . . . .
H6A H 0.6824 0.2884 0.8231 0.039 Uiso 1 1 calc R . . . .
H6B H 0.5778 0.3937 0.7971 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4855(3) 0.1853(3) 0.71290(17) 0.0307(5) Uani 1 1 d . . . . .
H7A H 0.4310 0.2116 0.6537 0.037 Uiso 1 1 calc R . . . .
H7B H 0.5262 0.1049 0.6937 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4043(3) 0.0071(3) 0.8192(2) 0.0377(6) Uani 1 1 d . . . . .
H8A H 0.5121 0.0342 0.8560 0.045 Uiso 1 1 calc R . . . .
H8B H 0.3846 -0.0800 0.7698 0.045 Uiso 1 1 calc R . . . .
C9 C 0.3066(4) -0.0314(3) 0.8873(2) 0.0476(7) Uani 1 1 d . . . . .
H9A H 0.3291 -0.1158 0.9143 0.057 Uiso 1 1 calc R . . . .
H9B H 0.3379 0.0519 0.9413 0.057 Uiso 1 1 calc R . . . .
C10 C 0.1354(4) -0.0682(3) 0.8449(3) 0.0514(8) Uani 1 1 d . . . . .
H10A H 0.1113 0.0151 0.8171 0.062 Uiso 1 1 calc R . . . .
H10B H 0.0863 -0.0817 0.8971 0.062 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.9864(17) . ?
Mg1 O9 2.1108(18) . ?
Mg1 O10 2.1265(16) 2_567 ?
Mg1 O11 2.1185(17) . ?
Mg1 O12 2.0953(17) 2_667 ?
Mg1 OW1 2.0504(18) . ?
Mg1 C2 2.864(2) 2_667 ?
Mg1 C2 2.852(2) . ?
Mg2 O2 2.0143(17) . ?
Mg2 O5 2.0260(18) . ?
Mg2 O13 2.1392(16) . ?
Mg2 O14 2.0966(16) 2_556 ?
Mg2 O15 2.0684(17) . ?
Mg2 O16 2.1129(16) 2_566 ?
Mg2 C3 2.862(2) 2_556 ?
Mg2 C4 2.831(2) 2_566 ?
Mg2 C4 2.831(2) . ?
P1 O1 1.5052(15) . ?
P1 O2 1.4986(16) . ?
P1 O3 1.5418(17) . ?
P1 O4 1.5888(17) . ?
P2 O5 1.4905(17) . ?
P2 O6 1.536(2) . ?
P2 O7 1.5688(18) . ?
P2 O8 1.5141(19) . ?
O4 H4 0.8200 . ?
O6 H6 0.8200 . ?
O7 H7 0.8200 . ?
O9 C1 1.246(3) . ?
O10 Mg1 2.1264(16) 2_567 ?
O10 C1 1.242(3) . ?
O11 C2 1.241(3) . ?
O12 Mg1 2.0953(17) 2_667 ?
O12 C2 1.260(3) . ?
O13 C3 1.241(3) . ?
O14 Mg2 2.0967(16) 2_556 ?
O14 C3 1.252(3) . ?
O15 C4 1.257(3) . ?
O16 Mg2 2.1130(16) 2_566 ?
O16 C4 1.239(3) . ?
OW1 HW1A 0.8446 . ?
OW1 HW1B 0.8388 . ?
OW2 HW2A 0.8565 . ?
OW2 HW2B 0.8988 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C5 1.488(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C7 1.498(3) . ?
N2 C8 1.486(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N3 C10 1.503(4) . ?
C1 C1 1.558(4) 2_567 ?
C2 Mg1 2.864(2) 2_667 ?
C2 C2 1.545(4) 2_667 ?
C3 Mg2 2.862(2) 2_556 ?
C3 C3 1.553(4) 2_556 ?
C4 Mg2 2.831(2) 2_566 ?
C4 C4 1.559(4) 2_566 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.508(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.506(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.500(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.500(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 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
O1 Mg1 O9 90.90(7) . . ?
O1 Mg1 O10 168.19(8) . 2_567 ?
O1 Mg1 O11 92.59(7) . . ?
O1 Mg1 O12 100.91(7) . 2_667 ?
O1 Mg1 OW1 90.94(8) . . ?
O1 Mg1 C2 100.71(7) . 2_667 ?
O1 Mg1 C2 96.98(7) . . ?
O9 Mg1 O10 77.56(6) . 2_567 ?
O9 Mg1 O11 94.00(7) . . ?
O9 Mg1 C2 146.83(7) . 2_667 ?
O9 Mg1 C2 116.87(7) . . ?
O10 Mg1 C2 90.48(6) 2_567 2_667 ?
O10 Mg1 C2 90.59(7) 2_567 . ?
O11 Mg1 O10 90.76(7) . 2_567 ?
O11 Mg1 C2 54.87(6) . 2_667 ?
O11 Mg1 C2 23.50(6) . . ?
O12 Mg1 O9 166.13(7) 2_667 . ?
O12 Mg1 O10 90.86(7) 2_667 2_567 ?
O12 Mg1 O11 78.37(6) 2_667 . ?
O12 Mg1 C2 23.51(6) 2_667 2_667 ?
O12 Mg1 C2 54.87(6) 2_667 . ?
OW1 Mg1 O9 97.30(8) . . ?
OW1 Mg1 O10 88.07(7) . 2_567 ?
OW1 Mg1 O11 168.11(8) . . ?
OW1 Mg1 O12 89.81(7) . 2_667 ?
OW1 Mg1 C2 113.29(7) . 2_667 ?
OW1 Mg1 C2 144.64(8) . . ?
C2 Mg1 C2 31.37(8) . 2_667 ?
O2 Mg2 O5 89.15(8) . . ?
O2 Mg2 O13 173.45(7) . . ?
O2 Mg2 O14 95.60(7) . 2_556 ?
O2 Mg2 O15 99.66(7) . . ?
O2 Mg2 O16 87.51(7) . 2_566 ?
O2 Mg2 C3 118.91(7) . 2_556 ?
O2 Mg2 C4 93.61(7) . . ?
O2 Mg2 C4 88.56(6) . 2_566 ?
O5 Mg2 O13 92.47(7) . . ?
O5 Mg2 O14 97.61(7) . 2_556 ?
O5 Mg2 O15 91.09(7) . . ?
O5 Mg2 O16 169.05(8) . 2_566 ?
O5 Mg2 C3 95.95(7) . 2_556 ?
O5 Mg2 C4 145.68(7) . 2_566 ?
O5 Mg2 C4 114.18(7) . . ?
O13 Mg2 C3 54.61(6) . 2_556 ?
O13 Mg2 C4 93.65(6) . 2_566 ?
O13 Mg2 C4 91.52(6) . . ?
O14 Mg2 O13 77.89(6) 2_556 . ?
O14 Mg2 O16 93.09(6) 2_556 2_566 ?
O14 Mg2 C3 23.33(6) 2_556 2_556 ?
O14 Mg2 C4 116.69(6) 2_556 2_566 ?
O14 Mg2 C4 146.99(7) 2_556 . ?
O15 Mg2 O13 86.66(6) . . ?
O15 Mg2 O14 162.53(7) . 2_556 ?
O15 Mg2 O16 79.21(6) . 2_566 ?
O15 Mg2 C3 140.80(7) . 2_556 ?
O15 Mg2 C4 55.67(6) . 2_566 ?
O15 Mg2 C4 23.83(6) . . ?
O16 Mg2 O13 92.03(7) 2_566 . ?
O16 Mg2 C3 94.80(6) 2_566 2_556 ?
O16 Mg2 C4 23.82(6) 2_566 2_566 ?
O16 Mg2 C4 55.70(6) 2_566 . ?
C4 Mg2 C3 114.95(6) 2_566 2_556 ?
C4 Mg2 C3 136.25(6) . 2_556 ?
C4 Mg2 C4 31.97(7) 2_566 . ?
O1 P1 O3 111.98(10) . . ?
O1 P1 O4 103.15(9) . . ?
O2 P1 O1 114.51(10) . . ?
O2 P1 O3 108.86(10) . . ?
O2 P1 O4 110.56(9) . . ?
O3 P1 O4 107.47(9) . . ?
O5 P2 O6 110.67(14) . . ?
O5 P2 O7 109.93(11) . . ?
O5 P2 O8 111.05(11) . . ?
O6 P2 O7 102.99(13) . . ?
O8 P2 O6 110.57(12) . . ?
O8 P2 O7 111.37(11) . . ?
P1 O1 Mg1 140.50(11) . . ?
P1 O2 Mg2 139.57(11) . . ?
P1 O4 H4 109.5 . . ?
P2 O5 Mg2 141.20(11) . . ?
P2 O6 H6 109.5 . . ?
P2 O7 H7 109.5 . . ?
C1 O9 Mg1 115.18(14) . . ?
C1 O10 Mg1 114.95(14) . 2_567 ?
C2 O11 Mg1 113.60(13) . . ?
C2 O12 Mg1 114.93(13) . 2_667 ?
C3 O13 Mg2 113.99(13) . . ?
C3 O14 Mg2 115.12(13) . 2_556 ?
C4 O15 Mg2 114.51(13) . . ?
C4 O16 Mg2 112.63(13) . 2_566 ?
Mg1 OW1 HW1A 126.2 . . ?
Mg1 OW1 HW1B 120.8 . . ?
HW1A OW1 HW1B 107.2 . . ?
HW2A OW2 HW2B 104.8 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C5 N1 H1A 109.5 . . ?
C5 N1 H1B 109.5 . . ?
C5 N1 H1C 109.5 . . ?
H2A N2 H2B 107.8 . . ?
C7 N2 H2A 108.9 . . ?
C7 N2 H2B 108.9 . . ?
C8 N2 H2A 108.9 . . ?
C8 N2 H2B 108.9 . . ?
C8 N2 C7 113.19(19) . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C10 N3 H3A 109.5 . . ?
C10 N3 H3B 109.5 . . ?
C10 N3 H3C 109.5 . . ?
O9 C1 C1 116.2(2) . 2_567 ?
O10 C1 O9 127.7(2) . . ?
O10 C1 C1 116.0(2) . 2_567 ?
Mg1 C2 Mg1 148.63(8) . 2_667 ?
O11 C2 Mg1 168.47(15) . 2_667 ?
O11 C2 Mg1 42.90(10) . . ?
O11 C2 O12 126.92(19) . . ?
O11 C2 C2 117.6(2) . 2_667 ?
O12 C2 Mg1 41.56(10) . 2_667 ?
O12 C2 Mg1 169.77(15) . . ?
O12 C2 C2 115.4(2) . 2_667 ?
C2 C2 Mg1 73.89(15) 2_667 2_667 ?
C2 C2 Mg1 74.74(15) 2_667 . ?
O13 C3 Mg2 168.51(15) . 2_556 ?
O13 C3 O14 127.16(19) . . ?
O13 C3 C3 116.5(2) . 2_556 ?
O14 C3 Mg2 41.55(10) . 2_556 ?
O14 C3 C3 116.3(2) . 2_556 ?
C3 C3 Mg2 74.80(15) 2_556 2_556 ?
Mg2 C4 Mg2 148.03(7) 2_566 . ?
O15 C4 Mg2 41.67(10) . . ?
O15 C4 Mg2 169.37(14) . 2_566 ?
O15 C4 C4 115.3(2) . 2_566 ?
O16 C4 Mg2 167.81(14) . . ?
O16 C4 Mg2 43.55(10) . 2_566 ?
O16 C4 O15 127.33(18) . . ?
O16 C4 C4 117.3(2) . 2_566 ?
C4 C4 Mg2 74.00(15) 2_566 . ?
C4 C4 Mg2 74.03(15) 2_566 2_566 ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.2(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 C5 110.9(2) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
N2 C7 C6 112.96(18) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
N2 C8 C9 112.7(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 C8 117.0(2) . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
N3 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C9 C10 N3 113.3(2) . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O9 C1 O10 178.75(19) . . . . ?
Mg1 O9 C1 C1 -1.5(3) . . . 2_567 ?
Mg1 O10 C1 O9 178.57(19) 2_567 . . . ?
Mg1 O10 C1 C1 -1.2(3) 2_567 . . 2_567 ?
Mg1 O11 C2 Mg1 178.7(7) . . . 2_667 ?
Mg1 O11 C2 O12 -178.72(17) . . . . ?
Mg1 O11 C2 C2 0.5(3) . . . 2_667 ?
Mg1 O12 C2 Mg1 175.9(8) 2_667 . . . ?
Mg1 O12 C2 O11 -179.23(17) 2_667 . . . ?
Mg1 O12 C2 C2 1.5(3) 2_667 . . 2_667 ?
Mg2 O13 C3 Mg2 173.3(7) . . . 2_556 ?
Mg2 O13 C3 O14 -176.94(17) . . . . ?
Mg2 O13 C3 C3 2.7(3) . . . 2_556 ?
Mg2 O14 C3 O13 -177.08(18) 2_556 . . . ?
Mg2 O14 C3 C3 3.2(3) 2_556 . . 2_556 ?
Mg2 O15 C4 Mg2 -158.5(7) . . . 2_566 ?
Mg2 O15 C4 O16 172.82(17) . . . . ?
Mg2 O15 C4 C4 -7.8(3) . . . 2_566 ?
Mg2 O16 C4 Mg2 -164.2(6) 2_566 . . . ?
Mg2 O16 C4 O15 172.62(17) 2_566 . . . ?
Mg2 O16 C4 C4 -6.8(3) 2_566 . . 2_566 ?
O1 P1 O2 Mg2 87.46(18) . . . . ?
O2 P1 O1 Mg1 38.9(2) . . . . ?
O3 P1 O1 Mg1 -85.62(18) . . . . ?
O3 P1 O2 Mg2 -146.35(16) . . . . ?
O4 P1 O1 Mg1 159.11(16) . . . . ?
O4 P1 O2 Mg2 -28.52(19) . . . . ?
O6 P2 O5 Mg2 85.0(2) . . . . ?
O7 P2 O5 Mg2 -28.1(2) . . . . ?
O8 P2 O5 Mg2 -151.79(18) . . . . ?
N1 C5 C6 C7 69.1(3) . . . . ?
N2 C8 C9 C10 55.5(3) . . . . ?
C5 C6 C7 N2 -171.3(2) . . . . ?
C7 N2 C8 C9 172.1(2) . . . . ?
C8 N2 C7 C6 -95.9(2) . . . . ?
C8 C9 C10 N3 63.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
