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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cap6_7_a
_database_code_depnum_ccdc_archive 'CCDC 1898065'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H32 Ca N2 O14 P4, 2(H2 O), 0.5(H2 O2)'
_chemical_formula_sum            'C12 H37 Ca N2 O17 P4'
_chemical_formula_weight         645.39
_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 0.0033 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'
Ca Ca 0.2262 0.3064 '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           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                   31.0593(13)
_cell_length_b                   5.1776(2)
_cell_length_c                   21.8198(9)
_cell_angle_alpha                90
_cell_angle_beta                 130.591(2)
_cell_angle_gamma                90
_cell_volume                     2664.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0958 before and 0.0626 after correction. The Ratio of minimum to maximum transmission is 0.8275. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.458
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1956
_reflns_number_total             2349
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.090
_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)+(0.0369P)²+4.7572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0846
_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. Uiso/Uaniso restraints and constraints
Uanis(O9A) = Uanis(O9B)
3. Others
 Sof(O9B)=0.5*(1-FVAR(2))
 Sof(H9BA)=Sof(H9BB)=0.25*(1-FVAR(2))
 Sof(O9A)=Sof(H9A)=0.5*FVAR(2)
4.a Riding coordinates:
 O9A(H9A), O9B(H9BA,H9BB)
4.b Free rotating group:
 O8(H8A,H8B)
4.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B)
4.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
4.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O5(H5), O2(H2)
;
_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
Ca1 Ca 0.5000 0.0000 0.5000 0.01706(17) Uani 1 2 d S T P . .
P2 P 0.48716(2) 0.47331(11) 0.60048(3) 0.01619(16) Uani 1 1 d . . . . .
P1 P 0.37474(3) 0.27772(12) 0.44733(4) 0.01866(16) Uani 1 1 d . . . . .
O7 O 0.43133(7) 0.0737(3) 0.59546(10) 0.0218(4) Uani 1 1 d . . . . .
H7 H 0.4448 -0.0209 0.5815 0.033 Uiso 1 1 calc GR . . . .
O6 O 0.47599(7) 0.7271(3) 0.55959(10) 0.0245(4) Uani 1 1 d . . . . .
O4 O 0.52221(7) 0.2815(3) 0.59831(10) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.34347(7) 0.5261(3) 0.40632(10) 0.0269(4) Uani 1 1 d . . . . .
O1 O 0.41034(7) 0.1754(3) 0.42911(10) 0.0255(4) Uani 1 1 d . . . . .
O5 O 0.51874(8) 0.5116(3) 0.69293(10) 0.0289(4) Uani 1 1 d . . . . .
H5 H 0.5120 0.6565 0.7000 0.043 Uiso 1 1 calc GR . . . .
O2 O 0.32872(7) 0.0669(4) 0.42263(11) 0.0285(4) Uani 1 1 d . . . . .
H2 H 0.3407 -0.0772 0.4250 0.043 Uiso 1 1 calc GR . . . .
O8 O 0.23416(9) 0.5198(5) 0.26888(14) 0.0502(6) Uani 1 1 d . . . . .
H8A H 0.2636 0.5183 0.3185 0.075 Uiso 1 1 d G . . . .
H8B H 0.2363 0.6437 0.2454 0.075 Uiso 1 1 d G . . . .
N1 N 0.36035(9) 0.3033(5) 0.79947(13) 0.0340(6) Uani 1 1 d . . . . .
H1A H 0.3425 0.1520 0.7847 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.3564 0.3851 0.8314 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.3970 0.2773 0.8260 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.41859(9) 0.3216(4) 0.55738(13) 0.0157(5) Uani 1 1 d . . . . .
C2 C 0.38876(10) 0.4761(5) 0.57998(15) 0.0210(5) Uani 1 1 d . . . . .
H2A H 0.3848 0.6528 0.5621 0.025 Uiso 1 1 calc R . . . .
H2B H 0.4133 0.4792 0.6384 0.025 Uiso 1 1 calc R . . . .
C3 C 0.33033(10) 0.3801(6) 0.54611(15) 0.0275(6) Uani 1 1 d . . . . .
H3A H 0.3021 0.4330 0.4902 0.033 Uiso 1 1 calc R . . . .
H3B H 0.3305 0.1929 0.5478 0.033 Uiso 1 1 calc R . . . .
C5 C 0.34046(12) 0.3307(6) 0.67066(16) 0.0336(6) Uani 1 1 d . . . . .
H5A H 0.3218 0.1641 0.6556 0.040 Uiso 1 1 calc R . . . .
H5B H 0.3802 0.3005 0.6985 0.040 Uiso 1 1 calc R . . . .
C6 C 0.33559(13) 0.4623(6) 0.72685(17) 0.0382(7) Uani 1 1 d . . . . .
H6A H 0.3550 0.6273 0.7431 0.046 Uiso 1 1 calc R . . . .
H6B H 0.2959 0.4951 0.6990 0.046 Uiso 1 1 calc R . . . .
C4 C 0.31433(12) 0.4874(6) 0.59426(17) 0.0343(7) Uani 1 1 d . . . . .
H4A H 0.3271 0.6651 0.6090 0.041 Uiso 1 1 calc R . . . .
H4B H 0.2734 0.4864 0.5605 0.041 Uiso 1 1 calc R . . . .
O9A O 0.5000 0.9161(6) 0.7500 0.0351(10) Uani 0.788(6) 2 d S T P A 1
H9A H 0.5232 1.0091 0.7915 0.053 Uiso 0.394(3) 1 d R . . A 1
O9B O 0.4444(9) 0.949(3) 0.7365(10) 0.0351(10) Uani 0.106(3) 1 d . . . A 2
H9BA H 0.4614 1.0708 0.7708 0.053 Uiso 0.0530(15) 1 d R . . A 2
H9BB H 0.4538 0.9494 0.7077 0.053 Uiso 0.0530(15) 1 d R . . 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
Ca1 O6 2.3463(16) 5_666 ?
Ca1 O6 2.3463(16) 1_545 ?
Ca1 O4 2.2970(16) . ?
Ca1 O4 2.2970(16) 5_656 ?
Ca1 O1 2.3166(17) 5_656 ?
Ca1 O1 2.3166(17) . ?
P2 O6 1.4967(17) . ?
P2 O4 1.4971(17) . ?
P2 O5 1.5798(17) . ?
P2 C1 1.852(2) . ?
P1 O3 1.5055(18) . ?
P1 O1 1.4945(18) . ?
P1 O2 1.5885(18) . ?
P1 C1 1.848(2) . ?
O7 H7 0.8200 . ?
O7 C1 1.438(3) . ?
O6 Ca1 2.3463(16) 1_565 ?
O5 H5 0.8200 . ?
O2 H2 0.8200 . ?
O8 H8A 0.8493 . ?
O8 H8B 0.8506 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C6 1.481(4) . ?
C1 C2 1.528(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.530(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.529(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.494(4) . ?
C5 C4 1.528(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O9A H9A 0.8501 . ?
O9B H9BA 0.8502 . ?
O9B H9BB 0.8498 . ?

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
O6 Ca1 O6 180.00(8) 1_545 5_666 ?
O4 Ca1 O6 82.83(6) . 1_545 ?
O4 Ca1 O6 97.17(6) . 5_666 ?
O4 Ca1 O6 82.83(6) 5_656 5_666 ?
O4 Ca1 O6 97.17(6) 5_656 1_545 ?
O4 Ca1 O4 180.0 . 5_656 ?
O4 Ca1 O1 97.18(6) . 5_656 ?
O4 Ca1 O1 97.18(6) 5_656 . ?
O4 Ca1 O1 82.82(6) 5_656 5_656 ?
O4 Ca1 O1 82.82(6) . . ?
O1 Ca1 O6 94.08(6) . 5_666 ?
O1 Ca1 O6 85.92(6) 5_656 5_666 ?
O1 Ca1 O6 94.08(6) 5_656 1_545 ?
O1 Ca1 O6 85.92(6) . 1_545 ?
O1 Ca1 O1 180.0 . 5_656 ?
O6 P2 O4 117.04(10) . . ?
O6 P2 O5 111.20(10) . . ?
O6 P2 C1 109.01(10) . . ?
O4 P2 O5 105.28(10) . . ?
O4 P2 C1 108.80(10) . . ?
O5 P2 C1 104.78(10) . . ?
O3 P1 O2 107.16(10) . . ?
O3 P1 C1 108.20(10) . . ?
O1 P1 O3 116.58(10) . . ?
O1 P1 O2 108.93(10) . . ?
O1 P1 C1 110.00(10) . . ?
O2 P1 C1 105.36(10) . . ?
C1 O7 H7 109.5 . . ?
P2 O6 Ca1 145.61(10) . 1_565 ?
P2 O4 Ca1 131.90(9) . . ?
P1 O1 Ca1 137.50(10) . . ?
P2 O5 H5 109.5 . . ?
P1 O2 H2 109.5 . . ?
H8A O8 H8B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
P1 C1 P2 110.10(12) . . ?
O7 C1 P2 106.98(15) . . ?
O7 C1 P1 109.51(15) . . ?
O7 C1 C2 106.11(18) . . ?
C2 C1 P2 110.64(16) . . ?
C2 C1 P1 113.24(16) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
C1 C2 C3 116.9(2) . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C6 C5 C4 112.8(2) . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
N1 C6 C5 111.4(2) . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 C3 112.2(2) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
H9BA O9B H9BB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O6 0.82 1.86 2.678(2) 171.4 1_545
O5 H5 O9A 0.82 1.91 2.687(3) 156.6 .
O5 H5 O9B 0.82 1.90 2.552(16) 136.0 2_656
O2 H2 O3 0.82 2.11 2.897(3) 161.6 1_545
O8 H8A O3 0.85 1.91 2.697(3) 154.0 .
O8 H8B O8 0.85 2.26 3.067(3) 158.7 4
N1 H1A O8 0.89 2.05 2.818(3) 143.7 7_556
N1 H1B O3 0.89 1.97 2.843(3) 164.9 6_566
N1 H1B O1 0.89 2.81 3.461(3) 131.5 6_566
N1 H1C O4 0.89 1.91 2.776(3) 165.4 2_656
C2 H2A O7 0.97 2.45 3.295(3) 145.4 1_565
C5 H5B O5 0.97 2.64 3.453(3) 141.3 2_656
C5 H5B O9B 0.97 2.41 3.218(19) 140.1 1_545
O9B H9BA O7 0.85 2.64 3.216(18) 126.3 2_666
O9B H9BA O4 0.85 2.78 3.487(17) 142.1 2_666
O9B H9BA O5 0.85 2.36 3.142(16) 152.8 2_666
O9B H9BB O7 0.85 2.16 2.904(17) 145.9 1_565
O9B H9BB O9B 0.85 2.54 3.11(4) 124.4 2_656


_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_mgp6_5
_database_code_depnum_ccdc_archive 'CCDC 1898069'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H36 Mg N2 O16 P4, 2(H2 O)'
_chemical_formula_sum            'C12 H40 Mg N2 O18 P4'
_chemical_formula_weight         648.65
_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 0.0033 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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6810(6)
_cell_length_b                   13.1202(6)
_cell_length_c                   13.8859(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.214(2)
_cell_angle_gamma                90
_cell_volume                     2623.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.505
_cell_measurement_theta_min      2.733
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_correction_T_min  0.520130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1192 before and 0.0389 after correction.
 The Ratio of minimum to maximum transmission not present.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0879 before and 0.0412 after correction.
 The Ratio of minimum to maximum transmission is 0.70.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 25705 reflections, Rint = 0.0338
 (15927 with I > 3sig(I), Rint = 0.0278)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6041
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5106
_reflns_number_total             6041
_reflns_special_details          
;
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.075
_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)+(0.0423P)²+2.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5855(9) 0.4145(9)
2. 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
3.a Riding coordinates:
 O7(H7), O15(H15A,H15B)
3.b Free rotating group:
 O17(H17A,H17B), O18(H18A,H18B)
3.c Rotating group:
 O16(H16A,H16B)
3.d Secondary CH2 refined with riding coordinates:
 C2(H2D,H2E), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
3.e Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
3.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5), O9(H9), O12(H12), O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P1 P 0.92365(4) 0.61432(5) 0.65907(5) 0.01469(14) Uani 1 1 d . . . . .
Mg1 Mg 0.74777(5) 0.51590(6) 0.50014(6) 0.01153(17) Uani 1 1 d . . . . .
O1 O 0.83721(12) 0.61581(14) 0.58185(14) 0.0207(4) Uani 1 1 d . . . . .
N1 N 1.21996(17) 0.25775(19) 1.17602(19) 0.0301(6) Uani 1 1 d . . . . .
H1A H 1.2122 0.1967 1.1478 0.036 Uiso 1 1 calc GR . . . .
H1B H 1.1746 0.2691 1.2089 0.036 Uiso 1 1 calc GR . . . .
H1C H 1.2745 0.2598 1.2173 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.93521(17) 0.4871(2) 0.71700(17) 0.0156(5) Uani 1 1 d . . . . .
P2 P 0.92417(4) 0.38605(5) 0.62296(5) 0.01215(13) Uani 1 1 d . . . . .
O2 O 1.01363(12) 0.62740(15) 0.61441(14) 0.0228(4) Uani 1 1 d . . . . .
H2 H 1.0018 0.6128 0.5559 0.034 Uiso 1 1 calc GR . . . .
N2 N 0.29557(17) 0.76134(18) -0.13430(19) 0.0277(6) Uani 1 1 d . . . . .
H2A H 0.2677 0.7586 -0.1972 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.3542 0.7812 -0.1299 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.2659 0.8056 -0.1028 0.033 Uiso 1 1 calc GR . . . .
C2 C 1.0263(2) 0.4829(3) 0.7932(2) 0.0288(7) Uani 1 1 d . . . . .
H2D H 1.0753 0.4605 0.7602 0.035 Uiso 1 1 calc R . . . .
H2E H 1.0415 0.5516 0.8168 0.035 Uiso 1 1 calc R . . . .
P3 P 0.57509(4) 0.65147(5) 0.37437(5) 0.01271(14) Uani 1 1 d . . . . .
O3 O 0.92869(13) 0.69248(15) 0.73958(14) 0.0237(4) Uani 1 1 d . . . . .
C3 C 1.0272(2) 0.4149(3) 0.8810(2) 0.0340(7) Uani 1 1 d . . . . .
H3A H 1.0093 0.3464 0.8586 0.041 Uiso 1 1 calc R . . . .
H3B H 0.9818 0.4395 0.9177 0.041 Uiso 1 1 calc R . . . .
P4 P 0.57112(4) 0.42104(5) 0.34359(5) 0.01249(14) Uani 1 1 d . . . . .
O4 O 0.83032(12) 0.39555(13) 0.55698(13) 0.0164(4) Uani 1 1 d . . . . .
C4 C 1.1218(2) 0.4117(3) 0.9478(2) 0.0370(8) Uani 1 1 d . . . . .
H4A H 1.1676 0.3899 0.9104 0.044 Uiso 1 1 calc R . . . .
H4B H 1.1385 0.4797 0.9725 0.044 Uiso 1 1 calc R . . . .
O5 O 0.92127(12) 0.28384(14) 0.68066(14) 0.0226(4) Uani 1 1 d . . . . .
H5 H 0.9744 0.2657 0.7041 0.034 Uiso 1 1 calc GR . . . .
C5 C 1.1239(2) 0.3403(3) 1.0333(2) 0.0337(7) Uani 1 1 d . . . . .
H5A H 1.0781 0.3622 1.0707 0.040 Uiso 1 1 calc R . . . .
H5B H 1.1073 0.2723 1.0087 0.040 Uiso 1 1 calc R . . . .
O6 O 1.00648(12) 0.39177(14) 0.57393(14) 0.0216(4) Uani 1 1 d . . . . .
C6 C 1.2175(2) 0.3371(2) 1.0995(2) 0.0287(6) Uani 1 1 d . . . . .
H6A H 1.2646 0.3226 1.0611 0.034 Uiso 1 1 calc R . . . .
H6B H 1.2313 0.4031 1.1305 0.034 Uiso 1 1 calc R . . . .
O7 O 0.85426(13) 0.48000(16) 0.76396(14) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.8369 0.4206 0.7633 0.036 Uiso 1 1 d R . . . .
C7 C 0.55976(17) 0.54738(19) 0.28320(18) 0.0155(5) Uani 1 1 d . . . . .
O8 O 0.66073(12) 0.63392(13) 0.45147(13) 0.0159(4) Uani 1 1 d . . . . .
C8 C 0.46744(19) 0.5661(2) 0.2104(2) 0.0271(6) Uani 1 1 d . . . . .
H8A H 0.4170 0.5536 0.2448 0.033 Uiso 1 1 calc R . . . .
H8B H 0.4649 0.6376 0.1923 0.033 Uiso 1 1 calc R . . . .
O9 O 0.48589(12) 0.65047(15) 0.42222(13) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.4990 0.6257 0.4774 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.4498(3) 0.5046(3) 0.1181(3) 0.0429(9) Uani 1 1 d . . . . .
H9A H 0.4419 0.4336 0.1342 0.051 Uiso 1 1 calc R . . . .
H9B H 0.5033 0.5092 0.0869 0.051 Uiso 1 1 calc R . . . .
O10 O 0.57505(12) 0.74880(13) 0.31687(14) 0.0204(4) Uani 1 1 d . . . . .
C10 C 0.3629(3) 0.5411(3) 0.0456(3) 0.0412(9) Uani 1 1 d . . . . .
H10A H 0.3484 0.4913 -0.0068 0.049 Uiso 1 1 calc R . . . .
H10B H 0.3111 0.5421 0.0797 0.049 Uiso 1 1 calc R . . . .
O11 O 0.66436(12) 0.41627(13) 0.41146(13) 0.0183(4) Uani 1 1 d . . . . .
C11 C 0.3696(2) 0.6451(2) -0.0003(2) 0.0331(7) Uani 1 1 d . . . . .
H11A H 0.3646 0.6977 0.0474 0.040 Uiso 1 1 calc R . . . .
H11B H 0.4295 0.6520 -0.0191 0.040 Uiso 1 1 calc R . . . .
O12 O 0.57257(12) 0.34027(14) 0.26120(14) 0.0199(4) Uani 1 1 d . . . . .
H12 H 0.5194 0.3214 0.2390 0.030 Uiso 1 1 calc GR . . . .
C12 C 0.2936(2) 0.6588(2) -0.0893(2) 0.0301(7) Uani 1 1 d . . . . .
H12A H 0.3001 0.6073 -0.1376 0.036 Uiso 1 1 calc R . . . .
H12B H 0.2339 0.6488 -0.0706 0.036 Uiso 1 1 calc R . . . .
O13 O 0.48795(12) 0.40617(14) 0.39141(14) 0.0206(4) Uani 1 1 d . . . . .
O14 O 0.63905(13) 0.55383(15) 0.23476(14) 0.0232(4) Uani 1 1 d . . . . .
H14 H 0.6337 0.6043 0.1992 0.035 Uiso 1 1 calc GR . . . .
O15 O 0.81823(13) 0.54001(16) 0.38375(14) 0.0251(4) Uani 1 1 d . . . . .
H15A H 0.7806 0.5325 0.3286 0.038 Uiso 1 1 d R . . . .
H15B H 0.8772 0.5386 0.4050 0.038 Uiso 1 1 d R . . . .
O16 O 0.68069(13) 0.49482(15) 0.62032(14) 0.0217(4) Uani 1 1 d . . . . .
H16A H 0.6299 0.5301 0.6124 0.033 Uiso 1 1 d GR . . . .
H16B H 0.7167 0.5145 0.6740 0.033 Uiso 1 1 d GR . . . .
O17 O 0.7955(2) 0.2703(3) 0.3365(2) 0.0767(11) Uani 1 1 d . . . . .
H17A H 0.7655 0.2973 0.3765 0.115 Uiso 1 1 d G . . . .
H17B H 0.8533 0.2790 0.3573 0.115 Uiso 1 1 d G . . . .
O18 O 0.34962(19) 0.24333(19) 0.36995(19) 0.0463(7) Uani 1 1 d . . . . .
H18A H 0.3221 0.2618 0.4156 0.069 Uiso 1 1 d G . . . .
H18B H 0.3924 0.2857 0.3654 0.069 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4937(19) . ?
P1 C1 1.846(3) . ?
P1 O2 1.5741(18) . ?
P1 O3 1.5082(19) . ?
Mg1 O1 2.037(2) . ?
Mg1 O4 2.0526(19) . ?
Mg1 O8 2.0376(19) . ?
Mg1 O11 2.034(2) . ?
Mg1 O15 2.105(2) . ?
Mg1 O16 2.114(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C6 1.483(4) . ?
C1 P2 1.846(3) . ?
C1 C2 1.536(4) . ?
C1 O7 1.465(3) . ?
P2 O4 1.5040(18) . ?
P2 O5 1.5669(18) . ?
P2 O6 1.4998(18) . ?
O2 H2 0.8200 . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C12 1.486(4) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.509(4) . ?
P3 C7 1.846(3) . ?
P3 O8 1.5021(18) . ?
P3 O9 1.5795(18) . ?
P3 O10 1.5060(18) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.514(4) . ?
P4 C7 1.850(3) . ?
P4 O11 1.5048(18) . ?
P4 O12 1.5626(18) . ?
P4 O13 1.5118(18) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.507(4) . ?
O5 H5 0.8200 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.498(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O7 H7 0.8198 . ?
C7 C8 1.545(3) . ?
C7 O14 1.456(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.495(4) . ?
O9 H9 0.8200 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.540(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.517(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.505(4) . ?
O12 H12 0.8200 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O14 H14 0.8200 . ?
O15 H15A 0.8588 . ?
O15 H15B 0.8588 . ?
O16 H16A 0.8662 . ?
O16 H16B 0.8649 . ?
O17 H17A 0.8492 . ?
O17 H17B 0.8500 . ?
O18 H18A 0.8503 . ?
O18 H18B 0.8505 . ?

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 P1 C1 108.53(11) . . ?
O1 P1 O2 112.13(11) . . ?
O1 P1 O3 115.82(11) . . ?
O2 P1 C1 104.90(11) . . ?
O3 P1 C1 107.74(11) . . ?
O3 P1 O2 107.09(11) . . ?
O1 Mg1 O4 90.71(8) . . ?
O1 Mg1 O8 89.45(8) . . ?
O1 Mg1 O15 88.35(8) . . ?
O1 Mg1 O16 89.61(8) . . ?
O4 Mg1 O15 93.97(8) . . ?
O4 Mg1 O16 85.80(8) . . ?
O8 Mg1 O4 175.95(8) . . ?
O8 Mg1 O15 90.08(8) . . ?
O8 Mg1 O16 90.16(8) . . ?
O11 Mg1 O1 175.97(8) . . ?
O11 Mg1 O4 88.82(8) . . ?
O11 Mg1 O8 91.30(8) . . ?
O11 Mg1 O15 87.69(8) . . ?
O11 Mg1 O16 94.34(8) . . ?
O15 Mg1 O16 177.95(9) . . ?
P1 O1 Mg1 139.20(12) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
P2 C1 P1 110.68(12) . . ?
C2 C1 P1 109.03(19) . . ?
C2 C1 P2 114.0(2) . . ?
O7 C1 P1 103.73(16) . . ?
O7 C1 P2 107.58(16) . . ?
O7 C1 C2 111.3(2) . . ?
O4 P2 C1 108.39(11) . . ?
O4 P2 O5 105.65(10) . . ?
O5 P2 C1 105.09(11) . . ?
O6 P2 C1 108.51(11) . . ?
O6 P2 O4 116.28(11) . . ?
O6 P2 O5 112.29(11) . . ?
P1 O2 H2 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C12 N2 H2A 109.5 . . ?
C12 N2 H2B 109.5 . . ?
C12 N2 H2C 109.5 . . ?
C1 C2 H2D 108.2 . . ?
C1 C2 H2E 108.2 . . ?
H2D C2 H2E 107.3 . . ?
C3 C2 C1 116.6(2) . . ?
C3 C2 H2D 108.2 . . ?
C3 C2 H2E 108.2 . . ?
O8 P3 C7 110.42(11) . . ?
O8 P3 O9 110.26(10) . . ?
O8 P3 O10 114.95(10) . . ?
O9 P3 C7 106.37(11) . . ?
O10 P3 C7 106.04(11) . . ?
O10 P3 O9 108.38(10) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.0(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
O11 P4 C7 108.17(11) . . ?
O11 P4 O12 106.86(10) . . ?
O11 P4 O13 115.70(11) . . ?
O12 P4 C7 106.77(11) . . ?
O13 P4 C7 107.78(11) . . ?
O13 P4 O12 111.17(11) . . ?
P2 O4 Mg1 134.46(11) . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.1(3) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
P2 O5 H5 109.5 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.1(3) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N1 C6 C5 110.5(3) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C1 O7 H7 109.4 . . ?
P3 C7 P4 111.33(12) . . ?
C8 C7 P3 107.78(18) . . ?
C8 C7 P4 115.42(18) . . ?
O14 C7 P3 105.78(16) . . ?
O14 C7 P4 104.58(16) . . ?
O14 C7 C8 111.5(2) . . ?
P3 O8 Mg1 137.47(11) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 C7 117.3(2) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
P3 O9 H9 109.5 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C8 C9 C10 112.1(3) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.2(3) . . ?
C11 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
P4 O11 Mg1 136.02(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.8(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P4 O12 H12 109.5 . . ?
N2 C12 C11 112.5(3) . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C7 O14 H14 109.5 . . ?
Mg1 O15 H15A 109.9 . . ?
Mg1 O15 H15B 110.2 . . ?
H15A O15 H15B 137.4 . . ?
Mg1 O16 H16A 110.6 . . ?
Mg1 O16 H16B 109.9 . . ?
H16A O16 H16B 108.4 . . ?
H17A O17 H17B 109.5 . . ?
H18A O18 H18B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O15 0.89 2.13 2.997(3) 164.4 2_746
N1 H1B O3 0.89 1.87 2.749(3) 170.4 3_767
N1 H1C O10 0.89 2.35 2.994(3) 129.1 2_746
N1 H1C O18 0.89 2.20 2.986(4) 146.8 1_656
O2 H2 O6 0.82 1.78 2.587(3) 165.7 3_766
N2 H2A O17 0.89 2.01 2.896(4) 171.4 3_665
N2 H2B O9 0.89 2.13 2.985(3) 161.9 4_575
N2 H2C O4 0.89 2.04 2.905(3) 165.3 2_655
C3 H3A O3 0.97 2.69 3.487(4) 139.5 2_746
C3 H3A O5 0.97 2.68 3.381(4) 129.1 .
O5 H5 O3 0.82 1.77 2.563(3) 162.7 2_746
C5 H5A O3 0.97 2.75 3.417(4) 126.5 3_767
C5 H5B O1 0.97 2.62 3.452(4) 144.1 2_746
C6 H6A O8 0.97 2.73 3.361(3) 123.5 2_746
C6 H6B O7 0.97 2.61 3.352(4) 133.9 3_767
O9 H9 O13 0.82 1.84 2.648(3) 167.0 3_666
O12 H12 O10 0.82 1.74 2.529(2) 162.5 2_645
O14 H14 O18 0.82 2.10 2.901(3) 166.2 2_655
O15 H15A O14 0.86 2.24 3.019(3) 150.0 .
O15 H15B O2 0.86 2.75 3.301(3) 123.5 3_766
O15 H15B O6 0.86 1.91 2.680(3) 148.7 3_766
O16 H16A O13 0.87 1.91 2.772(3) 171.4 3_666
O16 H16B O7 0.86 2.21 2.921(3) 139.9 .
O17 H17A O4 0.85 2.81 3.424(3) 130.1 .
O17 H17A O11 0.85 2.27 3.039(4) 150.4 .
O17 H17B O2 0.85 2.28 3.062(4) 153.9 3_766
O18 H18A O1 0.85 2.84 3.479(3) 132.9 3_666
O18 H18A O8 0.85 2.27 2.985(3) 141.6 3_666
O18 H18B O13 0.85 2.10 2.923(3) 163.5 .


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5855(9)
2 0.4145(9)

####################################################################### 
# 
# 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_mgp4_4_a
_database_code_depnum_ccdc_archive 'CCDC 1898068'
loop_
_audit_author_name
_audit_author_address
'Duane Choquesillo-Lazarte'
;Universidad de Granada
Spain
;
_audit_update_record             
;
2019-02-19 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H26 Mg N2 O15 P4, H2 O'
_chemical_formula_sum            'C8 H28 Mg N2 O16 P4'
_chemical_formula_weight         556.51
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5897(4)
_cell_length_b                   13.5306(4)
_cell_length_c                   12.4892(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.9190(10)
_cell_angle_gamma                90
_cell_volume                     2000.21(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.921
_cell_measurement_theta_min      4.306
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1442 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.7258. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19398
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.734
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3484
_reflns_number_total             3516
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.123
_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)+(0.0474P)²+4.9055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1125
_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. Restrained distances
 C6A-C5A \\sim C5B-C6B
 with sigma of 0.02
 C8A-C7A \\sim C7B-C8B
 with sigma of 0.02
 O14A-C5A \\sim O14B-C5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O13A) = Uanis(O13B)
Uanis(C5A) = Uanis(C5B)
Uanis(C7A) = Uanis(C7B)
Uanis(C8A) = Uanis(C8B)
Uanis(C6B) = Uanis(C6A)
Uanis(P4A) = Uanis(P4B)
Uanis(O11A) = Uanis(O11B)
Uanis(N2A) = Uanis(N2B)
Uanis(O12A) = Uanis(O12B)
4. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(P4B)=Sof(C5B)=Sof(O13B)=Sof(O14B)=Sof(H14B)=
 Sof(O11B)=Sof(O12B)=Sof(H12B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C8B)=Sof(H8BA)=
 Sof(H8BB)=Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(O11)=Sof(H11A)=Sof(H11B)=
 1-FVAR(1)
 Sof(P4A)=Sof(O13A)=Sof(O12A)=Sof(H12A)=Sof(O11A)=Sof(O14A)=Sof(H14A)=Sof(C5A)=
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(O16)=
 Sof(H16A)=Sof(H16B)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 FVAR(1)
5.a Riding coordinates:
 O16(H16A,H16B), O14B(H14B), O12B(H12B), N2B(H2BA,H2BB,H2BC), O11(H11A,H11B)
5.b Rotating group:
 O15(H15A,H15B)
5.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C6B(H6BA,H6BB), C7A(H7AA,H7AB),
 C8A(H8AA,H8AB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C6A(H6AA,H6AB)
5.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2A(H2AA,H2AB,H2AC)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O9(H9), O7(H7), O12A(H12A), O5(H5), O14A(H14A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P3 P 1.04481(6) 0.41155(5) 0.65239(6) 0.01586(18) Uani 1 1 d . . . . .
P1 P 0.59428(6) 0.39725(6) 0.38339(6) 0.01713(19) Uani 1 1 d . . . . .
P2 P 0.56870(6) 0.61479(6) 0.32101(6) 0.01991(19) Uani 1 1 d . . . . .
P4A P 1.01760(7) 0.27592(6) 0.44755(7) 0.0169(2) Uani 0.8959(16) 1 d . . P A 1
Mg1 Mg 0.80636(8) 0.54404(7) 0.52795(8) 0.0175(2) Uani 1 1 d . . . . .
O10 O 1.12356(17) 0.47099(15) 0.60793(17) 0.0198(4) Uani 1 1 d . . . . .
O2 O 0.61570(18) 0.29681(16) 0.33258(19) 0.0246(5) Uani 1 1 d . . . . .
H2 H 0.5597 0.2616 0.3192 0.037 Uiso 1 1 calc GR . . . .
O8 O 0.92807(17) 0.45070(17) 0.62605(18) 0.0236(5) Uani 1 1 d . . . . .
O13A O 1.1146(6) 0.3260(5) 0.4249(6) 0.0200(10) Uani 0.8959(16) 1 d . . P A 1
O9 O 1.10638(18) 0.40256(18) 0.78451(17) 0.0240(5) Uani 1 1 d . . . . .
H9 H 1.0620 0.3813 0.8142 0.036 Uiso 1 1 calc GR . . . .
O7 O 0.65760(18) 0.48376(18) 0.22037(18) 0.0246(5) Uani 1 1 d . . . . .
H7 H 0.7161 0.5041 0.2679 0.037 Uiso 1 1 calc GR . . . .
O6 O 0.54898(19) 0.68217(17) 0.21982(19) 0.0274(5) Uani 1 1 d . . . . .
O4 O 0.67860(17) 0.63279(16) 0.41559(18) 0.0234(5) Uani 1 1 d . . . . .
O1 O 0.70243(17) 0.42817(16) 0.47309(18) 0.0238(5) Uani 1 1 d . . . . .
O3 O 0.49255(18) 0.39068(18) 0.42114(18) 0.0262(5) Uani 1 1 d . . . . .
O12A O 0.90346(19) 0.33199(18) 0.3871(2) 0.0217(5) Uani 0.8959(16) 1 d . . P A
1
H12A H 0.9133 0.3916 0.3980 0.033 Uiso 0.8959(16) 1 calc GR . P A 1
O5 O 0.46621(18) 0.62430(19) 0.36439(19) 0.0281(5) Uani 1 1 d . . . . .
H5 H 0.4870 0.6116 0.4326 0.042 Uiso 1 1 calc GR . . . .
O11A O 0.9957(3) 0.1702(2) 0.4085(3) 0.0277(7) Uani 0.8959(16) 1 d . . P A 1
O15 O 0.7392(2) 0.5642(2) 0.6594(2) 0.0365(6) Uani 1 1 d . . . . .
H15A H 0.7700 0.5233 0.7142 0.055 Uiso 1 1 d GR . . . .
H15B H 0.6673 0.5538 0.6340 0.055 Uiso 1 1 d GR . . . .
O14A O 1.1603(2) 0.2450(2) 0.6560(2) 0.0251(6) Uani 0.8959(16) 1 d D . P A 1
H14A H 1.2042 0.2766 0.6335 0.038 Uiso 0.8959(16) 1 calc GR . P A 1
N1 N 0.3191(2) 0.2956(2) -0.0789(2) 0.0277(6) Uani 1 1 d . . . . .
H1A H 0.2495 0.2950 -0.1297 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.3315 0.2396 -0.0391 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.3689 0.3013 -0.1148 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.5670(2) 0.4881(2) 0.2668(2) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.4542(3) 0.4735(3) 0.1677(3) 0.0270(7) Uani 1 1 d . . . . .
H2A H 0.3944 0.4673 0.1999 0.032 Uiso 1 1 calc R . . . .
H2B H 0.4392 0.5329 0.1214 0.032 Uiso 1 1 calc R . . . .
C5A C 1.0465(3) 0.2822(2) 0.6020(3) 0.0179(7) Uani 0.8959(16) 1 d D . P A 1
C4 C 0.3313(3) 0.3808(3) -0.0004(3) 0.0290(7) Uani 1 1 d . . . . .
H4A H 0.2746 0.3757 0.0360 0.035 Uiso 1 1 calc R . . . .
H4B H 0.3174 0.4416 -0.0442 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4469(3) 0.3858(3) 0.0902(3) 0.0295(7) Uani 1 1 d . . . . .
H3A H 0.5039 0.3919 0.0544 0.035 Uiso 1 1 calc R . . . .
H3B H 0.4612 0.3254 0.1346 0.035 Uiso 1 1 calc R . . . .
C6B C 0.942(5) 0.218(5) 0.630(6) 0.0232(12) Uani 0.1041(16) 1 d D . P A 2
H6BA H 1.0071 0.1755 0.6618 0.028 Uiso 0.1041(16) 1 calc R . P A 2
H6BB H 0.9352 0.2538 0.6949 0.028 Uiso 0.1041(16) 1 calc R . P A 2
N2A N 0.7669(3) 0.3042(3) 0.7020(4) 0.0480(10) Uani 0.8959(16) 1 d . . P A 1
H2AA H 0.7677 0.3576 0.6607 0.058 Uiso 0.8959(16) 1 calc GR . P A 1
H2AB H 0.8298 0.3023 0.7625 0.058 Uiso 0.8959(16) 1 calc GR . P A 1
H2AC H 0.7072 0.3066 0.7249 0.058 Uiso 0.8959(16) 1 calc GR . P A 1
C7A C 0.8413(3) 0.2203(3) 0.5678(3) 0.0297(8) Uani 0.8959(16) 1 d D . P A 1
H7AA H 0.8277 0.2820 0.5257 0.036 Uiso 0.8959(16) 1 calc R . P A 1
H7AB H 0.8253 0.1670 0.5127 0.036 Uiso 0.8959(16) 1 calc R . P A 1
O16 O 0.8600(4) 0.5055(4) 0.8918(4) 0.0859(14) Uani 0.8959(16) 1 d . . P A 1
H16A H 0.9093 0.4598 0.9083 0.129 Uiso 0.8959(16) 1 d R . P A 1
H16B H 0.8860 0.5555 0.9336 0.129 Uiso 0.8959(16) 1 d R . P A 1
C8A C 0.7600(4) 0.2134(4) 0.6312(4) 0.0419(12) Uani 0.8959(16) 1 d D . P A 1
H8AA H 0.7773 0.1555 0.6800 0.050 Uiso 0.8959(16) 1 calc R . P A 1
H8AB H 0.6838 0.2061 0.5776 0.050 Uiso 0.8959(16) 1 calc R . P A 1
P4B P 1.0819(6) 0.2467(5) 0.5067(6) 0.0169(2) Uani 0.1041(16) 1 d . . P A 2
C5B C 0.985(2) 0.297(2) 0.567(2) 0.0179(7) Uani 0.1041(16) 1 d D . P A 2
O13B O 1.099(6) 0.315(6) 0.431(7) 0.0200(10) Uani 0.1041(16) 1 d . . P A 2
O14B O 0.8842(15) 0.3188(16) 0.4687(17) 0.026(5) Uani 0.1041(16) 1 d D . P A 2
H14B H 0.8868 0.3762 0.4486 0.039 Uiso 0.1041(16) 1 d R . P A 2
O11B O 1.035(2) 0.149(2) 0.446(2) 0.0277(7) Uani 0.1041(16) 1 d . . P A 2
O12B O 1.187(2) 0.2260(18) 0.617(2) 0.0217(5) Uani 0.1041(16) 1 d . . P A 2
H12B H 1.2294 0.2740 0.6290 0.033 Uiso 0.1041(16) 1 d R . P A 2
C7B C 0.857(2) 0.155(3) 0.607(3) 0.0297(8) Uani 0.1041(16) 1 d D . P A 2
H7BA H 0.8762 0.1068 0.6687 0.036 Uiso 0.1041(16) 1 calc R . P A 2
H7BB H 0.8545 0.1191 0.5389 0.036 Uiso 0.1041(16) 1 calc R . P A 2
C8B C 0.741(3) 0.191(4) 0.590(4) 0.0419(12) Uani 0.1041(16) 1 d D . P A 2
H8BA H 0.7191 0.2378 0.5277 0.050 Uiso 0.1041(16) 1 calc R . P A 2
H8BB H 0.6888 0.1355 0.5686 0.050 Uiso 0.1041(16) 1 calc R . P A 2
N2B N 0.730(3) 0.238(3) 0.692(3) 0.0480(10) Uani 0.1041(16) 1 d . . P A 2
H2BA H 0.7785 0.2113 0.7545 0.058 Uiso 0.1041(16) 1 d R . P A 2
H2BB H 0.6599 0.2305 0.6919 0.058 Uiso 0.1041(16) 1 d R . P A 2
H2BC H 0.7450 0.3025 0.6903 0.058 Uiso 0.1041(16) 1 d R . P A 2
C6A C 0.9690(3) 0.2156(5) 0.6424(6) 0.0232(12) Uani 0.8959(16) 1 d D . P A 1
H6AA H 0.9768 0.2339 0.7198 0.028 Uiso 0.8959(16) 1 calc R . P A 1
H6AB H 0.9946 0.1478 0.6440 0.028 Uiso 0.8959(16) 1 calc R . P A 1
O11 O 0.807(3) 0.409(2) 0.808(3) 0.060(9) Uani 0.1041(16) 1 d . . P A 2
H11A H 0.7390 0.3972 0.8042 0.091 Uiso 0.1041(16) 1 d R . P A 2
H11B H 0.8483 0.3600 0.8393 0.091 Uiso 0.1041(16) 1 d R . 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
P3 O10 1.521(2) . ?
P3 O8 1.490(2) . ?
P3 O9 1.571(2) . ?
P3 C5A 1.863(3) . ?
P3 C5B 1.89(3) . ?
P1 O2 1.562(2) . ?
P1 O1 1.498(2) . ?
P1 O3 1.510(2) . ?
P1 C1 1.846(3) . ?
P2 O6 1.509(2) . ?
P2 O4 1.502(2) . ?
P2 O5 1.566(2) . ?
P2 C1 1.841(3) . ?
P4A O13A 1.506(4) . ?
P4A O12A 1.572(2) . ?
P4A O11A 1.507(3) . ?
P4A C5A 1.839(3) . ?
Mg1 O10 2.173(2) 3_766 ?
Mg1 O8 2.041(2) . ?
Mg1 O13A 2.008(6) 3_766 ?
Mg1 O4 2.112(2) . ?
Mg1 O1 2.007(2) . ?
Mg1 O15 2.105(3) . ?
Mg1 O13B 2.22(7) 3_766 ?
O10 Mg1 2.173(2) 3_766 ?
O2 H2 0.8200 . ?
O13A Mg1 2.008(6) 3_766 ?
O9 H9 0.8200 . ?
O7 H7 0.8200 . ?
O7 C1 1.446(3) . ?
O12A H12A 0.8200 . ?
O5 H5 0.8200 . ?
O15 H15A 0.8623 . ?
O15 H15B 0.8623 . ?
O14A H14A 0.8200 . ?
O14A C5A 1.450(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.487(4) . ?
C1 C2 1.546(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.515(5) . ?
C5A C6A 1.535(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.510(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C5B 1.54(2) . ?
C6B C7B 1.31(6) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
N2A H2AC 0.8900 . ?
N2A C8A 1.499(7) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.495(6) . ?
C7A C6A 1.561(5) . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8496 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
P4B C5B 1.78(3) . ?
P4B O13B 1.39(7) . ?
P4B O11B 1.54(3) . ?
P4B O12B 1.57(2) . ?
C5B O14B 1.462(18) . ?
O13B Mg1 2.22(7) 3_766 ?
O14B H14B 0.8201 . ?
O12B H12B 0.8200 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.49(2) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B N2B 1.47(6) . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8899 . ?
N2B H2BC 0.8899 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
O11 H11A 0.8498 . ?
O11 H11B 0.8499 . ?

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
O10 P3 O9 105.95(12) . . ?
O10 P3 C5A 106.83(13) . . ?
O10 P3 C5B 114.5(9) . . ?
O8 P3 O10 116.62(12) . . ?
O8 P3 O9 110.86(12) . . ?
O8 P3 C5A 112.56(14) . . ?
O8 P3 C5B 89.5(8) . . ?
O9 P3 C5A 102.94(14) . . ?
O9 P3 C5B 119.3(7) . . ?
O2 P1 C1 105.68(13) . . ?
O1 P1 O2 107.94(13) . . ?
O1 P1 O3 115.74(13) . . ?
O1 P1 C1 106.34(13) . . ?
O3 P1 O2 110.96(13) . . ?
O3 P1 C1 109.62(13) . . ?
O6 P2 O5 108.69(13) . . ?
O6 P2 C1 106.06(14) . . ?
O4 P2 O6 113.92(13) . . ?
O4 P2 O5 111.19(13) . . ?
O4 P2 C1 109.43(13) . . ?
O5 P2 C1 107.22(14) . . ?
O13A P4A O12A 111.1(3) . . ?
O13A P4A O11A 115.9(3) . . ?
O13A P4A C5A 107.0(3) . . ?
O12A P4A C5A 107.68(14) . . ?
O11A P4A O12A 105.43(16) . . ?
O11A P4A C5A 109.43(16) . . ?
O10 Mg1 O13B 86.1(19) 3_766 3_766 ?
O8 Mg1 O10 89.39(9) . 3_766 ?
O8 Mg1 O4 175.46(10) . . ?
O8 Mg1 O15 91.76(10) . . ?
O8 Mg1 O13B 99(2) . 3_766 ?
O13A Mg1 O10 91.07(18) 3_766 3_766 ?
O13A Mg1 O8 99.8(2) 3_766 . ?
O13A Mg1 O4 83.5(2) 3_766 . ?
O13A Mg1 O15 87.0(2) 3_766 . ?
O4 Mg1 O10 87.38(9) . 3_766 ?
O4 Mg1 O13B 84(2) . 3_766 ?
O1 Mg1 O10 92.94(9) . 3_766 ?
O1 Mg1 O8 89.45(10) . . ?
O1 Mg1 O13A 170.0(2) . 3_766 ?
O1 Mg1 O4 87.53(9) . . ?
O1 Mg1 O15 88.80(11) . . ?
O1 Mg1 O13B 171(2) . 3_766 ?
O15 Mg1 O10 177.93(11) . 3_766 ?
O15 Mg1 O4 91.57(10) . . ?
O15 Mg1 O13B 92.0(18) . 3_766 ?
P3 O10 Mg1 136.42(13) . 3_766 ?
P1 O2 H2 109.5 . . ?
P3 O8 Mg1 146.62(14) . . ?
P4A O13A Mg1 133.8(5) . 3_766 ?
P3 O9 H9 109.5 . . ?
C1 O7 H7 109.5 . . ?
P2 O4 Mg1 136.01(14) . . ?
P1 O1 Mg1 142.57(14) . . ?
P4A O12A H12A 109.5 . . ?
P2 O5 H5 109.5 . . ?
Mg1 O15 H15A 110.1 . . ?
Mg1 O15 H15B 110.0 . . ?
H15A O15 H15B 108.6 . . ?
C5A O14A H14A 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
P2 C1 P1 110.73(15) . . ?
O7 C1 P1 109.2(2) . . ?
O7 C1 P2 105.9(2) . . ?
O7 C1 C2 108.0(2) . . ?
C2 C1 P1 114.8(2) . . ?
C2 C1 P2 107.8(2) . . ?
C1 C2 H2A 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
P4A C5A P3 112.13(17) . . ?
O14A C5A P3 107.0(2) . . ?
O14A C5A P4A 106.5(2) . . ?
O14A C5A C6A 106.3(3) . . ?
C6A C5A P3 111.0(3) . . ?
C6A C5A P4A 113.4(3) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C3 112.6(3) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 C2 110.3(3) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
H6BA C6B H6BB 105.0 . . ?
C5B C6B H6BA 102.7 . . ?
C5B C6B H6BB 102.7 . . ?
C7B C6B H6BA 102.7 . . ?
C7B C6B H6BB 102.7 . . ?
C7B C6B C5B 138(5) . . ?
H2AA N2A H2AB 109.5 . . ?
H2AA N2A H2AC 109.5 . . ?
H2AB N2A H2AC 109.5 . . ?
C8A N2A H2AA 109.5 . . ?
C8A N2A H2AB 109.5 . . ?
C8A N2A H2AC 109.5 . . ?
H7AA C7A H7AB 107.4 . . ?
C8A C7A H7AA 108.4 . . ?
C8A C7A H7AB 108.4 . . ?
C8A C7A C6A 115.7(4) . . ?
C6A C7A H7AA 108.4 . . ?
C6A C7A H7AB 108.4 . . ?
H16A O16 H16B 109.5 . . ?
N2A C8A H8AA 109.6 . . ?
N2A C8A H8AB 109.6 . . ?
C7A C8A N2A 110.4(4) . . ?
C7A C8A H8AA 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.1 . . ?
O13B P4B C5B 109(4) . . ?
O13B P4B O11B 111(4) . . ?
O13B P4B O12B 115(3) . . ?
O11B P4B C5B 109.7(15) . . ?
O11B P4B O12B 110.1(15) . . ?
O12B P4B C5B 101.2(13) . . ?
C6B C5B P3 115(4) . . ?
C6B C5B P4B 111(3) . . ?
P4B C5B P3 110.6(14) . . ?
O14B C5B P3 112.1(19) . . ?
O14B C5B C6B 102(3) . . ?
O14B C5B P4B 104.1(18) . . ?
P4B O13B Mg1 128(5) . 3_766 ?
C5B O14B H14B 109.5 . . ?
P4B O12B H12B 108.8 . . ?
C6B C7B H7BA 107.3 . . ?
C6B C7B H7BB 107.3 . . ?
C6B C7B C8B 120(5) . . ?
H7BA C7B H7BB 106.9 . . ?
C8B C7B H7BA 107.3 . . ?
C8B C7B H7BB 107.3 . . ?
C7B C8B H8BA 108.9 . . ?
C7B C8B H8BB 108.9 . . ?
H8BA C8B H8BB 107.7 . . ?
N2B C8B C7B 113(4) . . ?
N2B C8B H8BA 108.9 . . ?
N2B C8B H8BB 108.9 . . ?
C8B N2B H2BA 110.0 . . ?
C8B N2B H2BB 109.4 . . ?
C8B N2B H2BC 109.0 . . ?
H2BA N2B H2BB 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
C5A C6A C7A 114.9(3) . . ?
C5A C6A H6AA 108.6 . . ?
C5A C6A H6AB 108.6 . . ?
C7A C6A H6AA 108.6 . . ?
C7A C6A H6AB 108.6 . . ?
H6AA C6A H6AB 107.5 . . ?
H11A O11 H11B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O6 0.82 1.68 2.492(3) 172.8 2_645
O9 H9 O11A 0.82 1.80 2.603(3) 166.0 4_566
O9 H9 O11B 0.82 1.84 2.57(3) 147.6 4_566
O7 H7 O10 0.82 2.11 2.922(3) 169.4 3_766
O7 H7 O9 0.82 2.83 3.365(3) 124.6 3_766
O12A H12A O10 0.82 1.91 2.691(3) 158.3 3_766
O5 H5 O3 0.82 1.76 2.557(3) 165.1 3_666
O15 H15A O16 0.86 2.13 2.891(6) 146.4 .
O15 H15A O11 0.86 1.90 2.74(3) 163.8 .
O15 H15B O3 0.86 2.04 2.810(3) 149.0 3_666
O14A H14A O4 0.82 2.16 2.980(3) 175.8 3_766
N1 H1A O9 0.89 2.28 3.010(4) 139.2 1_454
N1 H1A O14A 0.89 2.61 3.304(4) 135.1 1_454
N1 H1B O4 0.89 2.15 2.996(4) 158.5 2_645
N1 H1C O6 0.89 1.94 2.818(4) 168.5 3_665
C4 H4A O16 0.97 2.70 3.497(6) 139.3 3_666
C4 H4A O12B 0.97 2.21 3.05(3) 145.0 4_465
C4 H4B O7 0.97 2.54 3.345(4) 140.9 3_665
C3 H3B O2 0.97 2.60 3.279(4) 127.1 .
N2A H2AA O8 0.89 2.54 3.203(5) 131.9 .
N2A H2AA O1 0.89 2.40 3.173(5) 145.2 .
N2A H2AB O12A 0.89 2.37 2.997(5) 128.1 4_566
N2A H2AB O11A 0.89 2.29 3.163(5) 168.4 4_566
N2A H2AC O2 0.89 2.48 3.204(5) 138.7 4_566
N2A H2AC O5 0.89 2.29 2.929(4) 129.0 3_666
C7A H7AA O8 0.97 2.70 3.301(5) 120.5 .
C7A H7AA O1 0.97 2.47 3.310(5) 144.1 .
C7A H7AA O12A 0.97 2.34 3.033(5) 127.4 .
O16 H16A O11A 0.85 2.07 2.893(5) 163.5 4_566
C8A H8AA O7 0.97 2.57 3.316(6) 133.9 4_566
C8A H8AA O12A 0.97 2.54 3.149(6) 121.0 4_566
O14B H14B O10 0.82 2.17 2.99(2) 174.5 3_766
O12B H12B O6 0.82 2.85 3.48(2) 135.7 3_766
O12B H12B O4 0.82 1.92 2.67(3) 152.1 3_766
C8B H8BA O2 0.97 2.47 3.38(5) 156.0 .
C8B H8BA O1 0.97 2.65 3.49(6) 144.9 .
C8B H8BB O7 0.97 2.62 3.24(6) 121.9 4_566
N2B H2BA O14B 0.89 2.58 3.43(4) 158.7 4_566
N2B H2BB O2 0.89 2.05 2.67(4) 125.6 4_566
N2B H2BC O11 0.89 2.01 2.72(6) 135.4 .
C6A H6AA O13A 0.97 2.68 3.422(10) 133.4 4_566
C6A H6AA O12A 0.97 2.71 3.485(6) 137.7 4_566
O11 H11A O5 0.85 2.74 3.41(3) 136.8 3_666
O11 H11B O11B 0.85 2.28 2.91(4) 131.5 4_566


_olex2_submission_special_instructions 'No special instructions were received'
