#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:30:17 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173754 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223197.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_7223197
loop_
_publ_author_name
'Zhang, Wei'
'Kang, Maoping'
'Yang, Meng'
'Luo, Daibing'
'Lin, Zhien'
_publ_section_title
;
 Solvent-free synthesis of new magnesium phosphate--oxalates displaying
 diverse framework topologies
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9296
_journal_paper_doi               10.1039/C5CE02001H
_journal_volume                  17
_journal_year                    2015
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                96.449(2)
_cell_angle_beta                 103.879(2)
_cell_angle_gamma                104.350(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3254(2)
_cell_length_b                   9.4280(3)
_cell_length_c                   14.3060(4)
_cell_measurement_reflns_used    11600
_cell_measurement_temperature    292.8(4)
_cell_measurement_theta_max      72.5130
_cell_measurement_theta_min      4.9150
_cell_volume                     1163.07(6)
_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)'
_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
;
  1 omega   23.00   90.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000    0.0000 67

  2 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000    0.0000 88

  3 omega   20.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -30.0000 84

  4 omega  -31.00   63.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000  120.0000 94

  5 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 88

  6 omega    1.00   75.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000   60.0000 74

  7 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -150.0000 94

  8 omega   20.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000  -60.0000 84

  9 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

 10 omega   40.00   98.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 58

 11 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

 12 omega   40.00  135.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 95

 13 omega   37.00  146.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

 14 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

 15 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

 16 omega   38.00  116.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 78

 17 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 70

 18 omega   38.00   91.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

 19 omega   39.00  109.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

 20 omega  101.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   96.0000  -44.0000 77

 21 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 85

 22 omega   70.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   90.0000 108

 23 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  -30.0000 94

 24 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000  150.0000 94

 25 omega   18.00  106.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   38.0000 -180.0000 88

 26 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   30.0000 94

 27 omega   23.00   90.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000 -150.0000 67

 28 omega  -33.00   55.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000 -120.0000 88

 29 omega   10.00  104.00   1.0000    2.6900
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000   90.0000 94

 30 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 95

 31 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

 32 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 95

 33 omega   91.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -150.0000 85

 34 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

 35 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 95

 36 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 95

 37 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -120.0000 95

 38 omega   87.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 91

 39 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 95

 40 omega   90.00  175.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 85

 41 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 95

 42 omega   81.00  176.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 95

 43 omega   70.00  178.00   1.0000   10.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -60.0000 108

 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_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_source                   'Enhance (Cu) X-ray Source'
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.090
_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_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0462
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3852
_reflns_number_total             4163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02001h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7223190--7223197.cif.'
_cod_database_code               7223197
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) . .
