#------------------------------------------------------------------------------
#$Date: 2023-07-08 01:52:36 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713414.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713414
loop_
_publ_author_name
'Luo, Lisiteng'
'Wen, Xuemei'
'Cheng, Juan'
'Li, Jing'
'Zeng, Hongmei'
'Zou, Guohong'
'Lin, Zhien'
_publ_section_title
;
 Solvent-free synthesis of magnesium phosphite-oxalates showing
 second-harmonic generation responses
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01885G
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C4 H4 Mg2 O14 P2, H2 O, C7 H20 N2'
_chemical_formula_sum            'C11 H26 Mg2 N2 O15 P2'
_chemical_formula_weight         536.90
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-16 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.668(6)
_cell_angle_beta                 104.445(6)
_cell_angle_gamma                107.384(6)
_cell_formula_units_Z            1
_cell_length_a                   8.2680(6)
_cell_length_b                   8.8920(6)
_cell_length_c                   9.5432(6)
_cell_measurement_reflns_used    2566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4960
_cell_measurement_theta_min      4.0070
_cell_volume                     574.86(9)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -99.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -99.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256   77.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  178.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   85.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256    0.0000  -90.0000 139

#__ type_ start__ end____ width___ exp.time_
  7 omega  -52.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7256  -57.0000 -120.0000 72
;
_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      0.0187346000
_diffrn_orient_matrix_UB_12      0.0866146000
_diffrn_orient_matrix_UB_13      0.0082675000
_diffrn_orient_matrix_UB_21      -0.0929818000
_diffrn_orient_matrix_UB_22      -0.0161065000
_diffrn_orient_matrix_UB_23      -0.0120955000
_diffrn_orient_matrix_UB_31      0.0245127000
_diffrn_orient_matrix_UB_32      0.0335734000
_diffrn_orient_matrix_UB_33      0.0853211000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7053
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.777
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90918
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1720 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0354
_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)+(0.0279P)²+0.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                4072
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01885g2.cif
_cod_data_source_block           2
_cod_original_cell_volume        574.86(7)
_cod_database_code               7713414
_shelxl_version_number           2014-1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All P(H) groups
2.a Riding coordinates:
 P1(H1A), P2(H2A)
2.b Free rotating group:
 OW1(HW1A,HW1B)
2.c Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.d Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
2.f Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.94063(15) 0.94523(15) 0.87631(13) 0.0335(3) Uani 1 1 d . . . . .
H1A H 0.9557 0.7888 0.8149 0.050 Uiso 1 1 d R U . . .
P2 P 0.46612(14) 0.51703(13) 0.44510(12) 0.0302(2) Uani 1 1 d . . . . .
H2A H 0.6155 0.5243 0.5520 0.045 Uiso 1 1 d R U . . .
Mg1 Mg 0.58038(16) 0.93940(16) 0.61745(14) 0.0239(3) Uani 1 1 d . . . . .
Mg2 Mg 0.37455(16) 0.12909(15) 0.13433(13) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.8290(4) 0.9642(5) 0.7434(4) 0.0478(9) Uani 1 1 d . . . . .
O2 O 1.1326(4) 1.0912(4) 0.9731(3) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.8400(6) 0.9160(6) 0.9871(5) 0.0804(14) Uani 1 1 d . . . . .
H3 H 0.8650 1.0124 1.0614 0.121 Uiso 1 1 calc R U . . .
O4 O 0.5114(4) 0.6917(4) 0.4457(3) 0.0373(7) Uani 1 1 d . . . . .
O5 O 0.3921(5) 0.3613(4) 0.2845(4) 0.0430(8) Uani 1 1 d . . . . .
O6 O 0.3222(5) 0.4852(4) 0.5262(4) 0.0537(10) Uani 1 1 d . . . . .
H6 H 0.3507 0.5776 0.6070 0.081 Uiso 1 1 calc R U . . .
O7 O 0.6944(4) 1.0806(4) 0.5056(3) 0.0301(6) Uani 1 1 d . . . . .
O8 O 0.6157(4) 1.1557(4) 0.3075(3) 0.0311(6) Uani 1 1 d . . . . .
O9 O 0.3413(4) 0.9341(4) 0.4588(3) 0.0294(6) Uani 1 1 d . . . . .
O10 O 0.2592(4) 0.9886(4) 0.2469(3) 0.0309(7) Uani 1 1 d . . . . .
O11 O 0.5303(4) 0.2397(4) 0.0275(3) 0.0291(6) Uani 1 1 d . . . . .
O12 O 0.6027(4) 0.1615(4) -0.1895(3) 0.0338(7) Uani 1 1 d . . . . .
O13 O 0.3578(4) -0.1048(3) -0.0517(3) 0.0293(6) Uani 1 1 d . . . . .
O14 O 0.4210(4) -0.1797(3) -0.2753(3) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.5825(5) 1.0868(5) 0.3969(4) 0.0234(8) Uani 1 1 d . . . . .
C2 C 0.3754(5) 0.9964(5) 0.3651(4) 0.0237(8) Uani 1 1 d . . . . .
C3 C 0.5309(5) 0.1283(5) -0.0978(4) 0.0252(8) Uani 1 1 d . . . . .
C4 C 0.4279(5) -0.0708(5) -0.1432(5) 0.0232(8) Uani 1 1 d . . . . .
OW1 O 0.9460(6) 0.1783(6) 0.2713(6) 0.0791(13) Uani 1 1 d G . . . .
HW1A H 1.0447 0.2529 0.3551 0.119 Uiso 1 1 d G U . . .
HW1B H 0.8541 0.1914 0.2891 0.119 Uiso 1 1 d G U . . .
N1 N -0.0285(5) 0.7011(5) 0.3129(4) 0.0389(9) Uani 1 1 d . . . . .
H1 H 0.1034 0.7818 0.3672 0.047 Uiso 1 1 calc R U . . .
N2 N 0.1935(5) 0.3891(4) -0.0849(4) 0.0339(8) Uani 1 1 d . . . . .
H2 H 0.1832 0.3000 -0.0456 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0709(6) 0.5986(6) 0.1358(5) 0.0378(10) Uani 1 1 d . . . . .
H5A H -0.0622 0.6776 0.0864 0.045 Uiso 1 1 calc R U . . .
H5B H -0.1965 0.5064 0.0814 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0619(7) 0.5142(6) 0.1121(5) 0.0398(10) Uani 1 1 d . . . . .
H6A H 0.1868 0.5991 0.1894 0.048 Uiso 1 1 calc R U . . .
H6B H 0.0297 0.4119 0.1323 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0525(6) 0.4571(6) -0.0604(5) 0.0380(10) Uani 1 1 d . . . . .
H7A H -0.0698 0.3646 -0.1366 0.046 Uiso 1 1 calc R U . . .
H7B H 0.0722 0.5574 -0.0835 0.046 Uiso 1 1 calc R U . . .
C8 C -0.1334(8) 0.8128(7) 0.3379(7) 0.0584(14) Uani 1 1 d . . . . .
H8A H -0.1082 0.8883 0.2874 0.088 Uiso 1 1 calc R U . . .
H8B H -0.0959 0.8845 0.4527 0.088 Uiso 1 1 calc R U . . .
H8C H -0.2633 0.7370 0.2896 0.088 Uiso 1 1 calc R U . . .
C9 C -0.0632(9) 0.5845(8) 0.3923(7) 0.0586(14) Uani 1 1 d . . . . .
H9A H -0.1901 0.4991 0.3375 0.088 Uiso 1 1 calc R U . . .
H9B H -0.0371 0.6556 0.5047 0.088 Uiso 1 1 calc R U . . .
H9C H 0.0152 0.5237 0.3857 0.088 Uiso 1 1 calc R U . . .
C10 C 0.1561(8) 0.3008(7) -0.2616(6) 0.0557(14) Uani 1 1 d . . . . .
H10A H 0.0342 0.2052 -0.3199 0.084 Uiso 1 1 calc R U . . .
H10B H 0.2452 0.2545 -0.2758 0.084 Uiso 1 1 calc R U . . .
H10C H 0.1647 0.3856 -0.3029 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3852(6) 0.5330(6) 0.0094(6) 0.0434(11) Uani 1 1 d . . . . .
H11A H 0.3951 0.6277 -0.0191 0.065 Uiso 1 1 calc R U . . .
H11B H 0.4708 0.4864 -0.0163 0.065 Uiso 1 1 calc R U . . .
H11C H 0.4133 0.5775 0.1241 0.065 Uiso 1 1 calc R U . . .
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'
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 H1A 109.9 . . ?
O1 P1 O2 114.1(2) . . ?
O1 P1 O3 112.0(2) . . ?
O2 P1 H1A 107.5 . . ?
O2 P1 O3 111.9(2) . . ?
O3 P1 H1A 100.6 . . ?
O4 P2 H2A 109.4 . . ?
O4 P2 O6 109.70(17) . . ?
O5 P2 H2A 111.2 . . ?
O5 P2 O4 116.15(18) . . ?
O5 P2 O6 108.02(19) . . ?
O6 P2 H2A 101.3 . . ?
O1 Mg1 O4 92.32(14) . . ?
O1 Mg1 O7 91.19(13) . . ?
O1 Mg1 O9 169.05(12) . . ?
O1 Mg1 O12 92.41(14) . 1_566 ?
O1 Mg1 O14 99.92(13) . 1_566 ?
O1 Mg1 C1 114.08(12) . . ?
O1 Mg1 C3 94.04(12) . 1_566 ?
O4 Mg1 O7 98.03(11) . . ?
O4 Mg1 O9 87.68(13) . . ?
O4 Mg1 O12 165.84(13) . 1_566 ?
O4 Mg1 O14 88.02(11) . 1_566 ?
O4 Mg1 C1 93.82(11) . . ?
O4 Mg1 C3 142.90(13) . 1_566 ?
O7 Mg1 O9 77.98(10) . . ?
O7 Mg1 O12 95.21(12) . 1_566 ?
O7 Mg1 O14 167.15(13) . 1_566 ?
O7 Mg1 C1 23.05(10) . . ?
O7 Mg1 C3 118.31(12) . 1_566 ?
O9 Mg1 C1 55.03(10) . . ?
O9 Mg1 C3 92.54(11) . 1_566 ?
O12 Mg1 O9 90.18(12) 1_566 . ?
O12 Mg1 O14 78.02(11) 1_566 1_566 ?
O12 Mg1 C1 96.42(11) 1_566 . ?
O12 Mg1 C3 23.24(11) 1_566 1_566 ?
O14 Mg1 O9 91.03(11) 1_566 . ?
O14 Mg1 C1 145.82(12) 1_566 . ?
O14 Mg1 C3 54.88(11) 1_566 1_566 ?
C1 Mg1 C3 116.43(11) . 1_566 ?
O2 Mg2 O8 175.87(12) 1_444 1_545 ?
O2 Mg2 O10 97.35(11) 1_444 1_545 ?
O2 Mg2 O11 93.03(12) 1_444 . ?
O2 Mg2 O13 87.74(12) 1_444 . ?
O2 Mg2 C2 120.95(12) 1_444 1_545 ?
O2 Mg2 C3 89.28(11) 1_444 . ?
O2 Mg2 C4 86.65(12) 1_444 . ?
O5 Mg2 O2 88.28(13) . 1_444 ?
O5 Mg2 O8 92.60(13) . 1_545 ?
O5 Mg2 O10 95.30(12) . 1_545 ?
O5 Mg2 O11 93.61(13) . . ?
O5 Mg2 O13 171.56(13) . . ?
O5 Mg2 C2 93.29(12) . 1_545 ?
O5 Mg2 C3 117.05(13) . . ?
O5 Mg2 C4 148.43(14) . . ?
O8 Mg2 O13 91.90(12) 1_545 . ?
O8 Mg2 C2 54.98(11) 1_545 1_545 ?
O8 Mg2 C3 93.91(11) 1_545 . ?
O8 Mg2 C4 94.68(11) 1_545 . ?
O10 Mg2 O8 78.54(11) 1_545 1_545 ?
O10 Mg2 O13 92.59(11) 1_545 . ?
O10 Mg2 C2 23.69(11) 1_545 1_545 ?
O10 Mg2 C3 147.20(12) 1_545 . ?
O10 Mg2 C4 116.25(12) 1_545 . ?
O11 Mg2 O8 90.95(12) . 1_545 ?
O11 Mg2 O10 166.50(12) . 1_545 ?
O11 Mg2 O13 79.18(10) . . ?
O11 Mg2 C2 145.50(13) . 1_545 ?
O11 Mg2 C3 23.86(11) . . ?
O11 Mg2 C4 55.64(11) . . ?
O13 Mg2 C2 95.14(10) . 1_545 ?
O13 Mg2 C3 55.46(10) . . ?
O13 Mg2 C4 23.72(10) . . ?
C2 Mg2 C4 115.90(12) 1_545 . ?
C3 Mg2 C2 138.58(11) . 1_545 ?
C3 Mg2 C4 31.82(10) . . ?
P1 O1 Mg1 147.2(2) . . ?
P1 O2 Mg2 136.21(18) . 1_666 ?
P1 O3 H3 109.5 . . ?
P2 O4 Mg1 133.77(17) . . ?
P2 O5 Mg2 153.0(2) . . ?
P2 O6 H6 109.5 . . ?
C1 O7 Mg1 115.6(3) . . ?
C1 O8 Mg2 113.8(2) . 1_565 ?
C2 O9 Mg1 112.9(2) . . ?
C2 O10 Mg2 114.1(3) . 1_565 ?
C3 O11 Mg2 114.5(2) . . ?
C3 O12 Mg1 115.1(3) . 1_544 ?
C4 O13 Mg2 112.0(2) . . ?
C4 O14 Mg1 114.4(2) . 1_544 ?
O7 C1 Mg1 41.33(18) . . ?
O7 C1 O8 127.7(4) . . ?
O7 C1 C2 116.6(3) . . ?
O8 C1 Mg1 168.7(3) . . ?
O8 C1 C2 115.8(3) . . ?
C2 C1 Mg1 75.28(18) . . ?
O9 C2 Mg2 167.9(3) . 1_565 ?
O9 C2 C1 116.3(3) . . ?
O10 C2 Mg2 42.20(18) . 1_565 ?
O10 C2 O9 126.3(4) . . ?
O10 C2 C1 117.4(3) . . ?
C1 C2 Mg2 75.51(18) . 1_565 ?
Mg2 C3 Mg1 150.19(16) . 1_544 ?
O11 C3 Mg1 168.1(3) . 1_544 ?
O11 C3 Mg2 41.69(18) . . ?
O11 C3 C4 116.3(3) . . ?
O12 C3 Mg1 41.66(18) . 1_544 ?
O12 C3 Mg2 167.5(3) . . ?
O12 C3 O11 126.5(4) . . ?
O12 C3 C4 117.2(3) . . ?
C4 C3 Mg1 75.58(18) . 1_544 ?
C4 C3 Mg2 74.69(17) . . ?
O13 C4 Mg2 44.32(18) . . ?
O13 C4 O14 127.6(4) . . ?
O13 C4 C3 117.6(3) . . ?
O14 C4 Mg2 169.4(3) . . ?
O14 C4 C3 114.7(3) . . ?
C3 C4 Mg2 73.49(17) . . ?
HW1A OW1 HW1B 109.4 . . ?
C5 N1 H1 107.5 . . ?
C5 N1 C8 111.2(4) . . ?
C8 N1 H1 107.5 . . ?
C9 N1 H1 107.5 . . ?
C9 N1 C5 112.5(4) . . ?
C9 N1 C8 110.5(4) . . ?
C7 N2 H2 108.0 . . ?
C10 N2 H2 108.0 . . ?
C10 N2 C7 110.3(4) . . ?
C10 N2 C11 110.4(3) . . ?
C11 N2 H2 108.0 . . ?
C11 N2 C7 112.0(3) . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.2(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 110.0(4) . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
N2 C7 C6 111.9(3) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 H1A 1.3634 . ?
P1 O1 1.466(3) . ?
P1 O2 1.500(3) . ?
P1 O3 1.543(4) . ?
P2 H2A 1.3596 . ?
P2 O4 1.482(3) . ?
P2 O5 1.473(3) . ?
P2 O6 1.583(3) . ?
Mg1 O1 2.007(3) . ?
Mg1 O4 2.024(3) . ?
Mg1 O7 2.084(3) . ?
Mg1 O9 2.146(3) . ?
Mg1 O12 2.091(3) 1_566 ?
Mg1 O14 2.124(3) 1_566 ?
Mg1 C1 2.846(4) . ?
Mg1 C3 2.849(4) 1_566 ?
Mg2 O2 2.044(3) 1_444 ?
Mg2 O5 1.992(3) . ?
Mg2 O8 2.136(3) 1_545 ?
Mg2 O10 2.091(3) 1_545 ?
Mg2 O11 2.067(3) . ?
Mg2 O13 2.144(3) . ?
Mg2 C2 2.841(4) 1_545 ?
Mg2 C3 2.829(4) . ?
Mg2 C4 2.846(4) . ?
O2 Mg2 2.044(3) 1_666 ?
O3 H3 0.8200 . ?
O6 H6 0.8200 . ?
O7 C1 1.236(4) . ?
O8 Mg2 2.136(3) 1_565 ?
O8 C1 1.251(4) . ?
O9 C2 1.252(4) . ?
O10 Mg2 2.091(3) 1_565 ?
O10 C2 1.251(4) . ?
O11 C3 1.257(4) . ?
O12 Mg1 2.091(3) 1_544 ?
O12 C3 1.241(4) . ?
O13 C4 1.234(4) . ?
O14 Mg1 2.124(3) 1_544 ?
O14 C4 1.264(4) . ?
C1 C2 1.554(5) . ?
C2 Mg2 2.841(4) 1_565 ?
C3 Mg1 2.849(4) 1_544 ?
C3 C4 1.556(5) . ?
OW1 HW1A 0.8501 . ?
OW1 HW1B 0.8501 . ?
N1 H1 0.9800 . ?
N1 C5 1.495(5) . ?
N1 C8 1.499(6) . ?
N1 C9 1.488(6) . ?
N2 H2 0.9800 . ?
N2 C7 1.496(5) . ?
N2 C10 1.489(5) . ?
N2 C11 1.491(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.522(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
O3 H3 OW1 0.82 1.81 2.586(7) 156.4 1_566
O6 H6 O14 0.82 1.86 2.632(4) 155.6 1_566
OW1 HW1A O6 0.85 2.26 3.084(6) 162.7 1_655
OW1 HW1B O8 0.85 1.96 2.794(5) 165.4 1_545
N1 H1 O9 0.98 1.78 2.763(4) 176.9 .
N2 H2 O2 0.98 1.86 2.820(4) 165.6 1_444
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 O8 -176.4(3) . . . . ?
Mg1 O7 C1 C2 2.6(4) . . . . ?
Mg1 O9 C2 Mg2 -173.1(12) . . . 1_565 ?
Mg1 O9 C2 O10 170.1(3) . . . . ?
Mg1 O9 C2 C1 -8.0(4) . . . . ?
Mg1 O12 C3 Mg2 -164.4(12) 1_544 . . . ?
Mg1 O12 C3 O11 178.4(3) 1_544 . . . ?
Mg1 O12 C3 C4 -2.9(4) 1_544 . . . ?
Mg1 O14 C4 Mg2 146.7(15) 1_544 . . . ?
Mg1 O14 C4 O13 -175.4(3) 1_544 . . . ?
Mg1 O14 C4 C3 7.3(4) 1_544 . . . ?
Mg1 C1 C2 Mg2 -177.45(12) . . . 1_565 ?
Mg1 C1 C2 O9 5.8(3) . . . . ?
Mg1 C1 C2 O10 -172.5(3) . . . . ?
Mg1 C3 C4 Mg2 -177.90(13) 1_544 . . . ?
Mg1 C3 C4 O13 177.3(4) 1_544 . . . ?
Mg1 C3 C4 O14 -5.1(3) 1_544 . . . ?
Mg2 O8 C1 Mg1 167.0(13) 1_565 . . . ?
Mg2 O8 C1 O7 179.2(3) 1_565 . . . ?
Mg2 O8 C1 C2 0.1(4) 1_565 . . . ?
Mg2 O10 C2 O9 174.8(3) 1_565 . . . ?
Mg2 O10 C2 C1 -7.1(4) 1_565 . . . ?
Mg2 O11 C3 Mg1 179.6(12) . . . 1_544 ?
Mg2 O11 C3 O12 174.5(3) . . . . ?
Mg2 O11 C3 C4 -4.2(4) . . . . ?
Mg2 O13 C4 O14 -170.7(3) . . . . ?
Mg2 O13 C4 C3 6.6(4) . . . . ?
Mg2 C3 C4 O13 -4.8(3) . . . . ?
Mg2 C3 C4 O14 172.8(3) . . . . ?
O1 P1 O2 Mg2 -163.9(2) . . . 1_666 ?
O2 P1 O1 Mg1 -140.7(4) . . . . ?
O3 P1 O1 Mg1 -12.3(5) . . . . ?
O3 P1 O2 Mg2 67.7(3) . . . 1_666 ?
O4 P2 O5 Mg2 137.6(4) . . . . ?
O5 P2 O4 Mg1 169.9(2) . . . . ?
O6 P2 O4 Mg1 47.1(3) . . . . ?
O6 P2 O5 Mg2 -98.7(5) . . . . ?
O7 C1 C2 Mg2 -179.2(3) . . . 1_565 ?
O7 C1 C2 O9 4.0(5) . . . . ?
O7 C1 C2 O10 -174.3(4) . . . . ?
O8 C1 C2 Mg2 -0.1(3) . . . 1_565 ?
O8 C1 C2 O9 -176.9(3) . . . . ?
O8 C1 C2 O10 4.8(5) . . . . ?
O11 C3 C4 Mg2 2.9(3) . . . . ?
O11 C3 C4 O13 -1.8(5) . . . . ?
O11 C3 C4 O14 175.7(4) . . . . ?
O12 C3 C4 Mg2 -175.9(3) . . . . ?
O12 C3 C4 O13 179.3(4) . . . . ?
O12 C3 C4 O14 -3.1(5) . . . . ?
N1 C5 C6 C7 -164.0(4) . . . . ?
C5 C6 C7 N2 174.6(4) . . . . ?
C8 N1 C5 C6 168.8(4) . . . . ?
C9 N1 C5 C6 -66.6(5) . . . . ?
C10 N2 C7 C6 168.5(4) . . . . ?
C11 N2 C7 C6 -68.1(4) . . . . ?
