#------------------------------------------------------------------------------
#$Date: 2016-11-07 03:49:26 +0200 (Mon, 07 Nov 2016) $
#$Revision: 187996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227004.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_7227004
loop_
_publ_author_name
'Geng, Yong-Jie'
'Zhang, Ai-Qin'
'Wu, Kun-Xian'
'Xue, Dong-Xu'
'Liu, Zhi-Hong'
_publ_section_title
;
 A unique (3,10)-connected magnesium/nickel-based metal--organic framework
 constructed from an unusual kgd supermolecular building layer via mixed
 linkers and solid solution approach
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8358
_journal_paper_doi               10.1039/C6CE01629D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H36 Mg8 N4 Ni12 O89 P4'
_chemical_formula_weight         3211.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-12-17 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.0134(7)
_cell_length_b                   17.8914(4)
_cell_length_c                   12.7629(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6396.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.750
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+396.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                2604
_reflns_number_total             2851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01629d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'Cmca '
_cod_database_code               7227004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P1 P 1.0000 0.08695(13) 0.56898(19) 0.0029(5) Uani 1 2 d S
N1 N 1.0000 0.2828(5) 0.2013(7) 0.0085(17) Uani 1 2 d S
C1 C 0.9561(3) 0.3027(4) 0.2605(6) 0.0153(16) Uani 1 1 d .
H1A H 0.9309 0.3148 0.2113 0.018 Uiso 1 1 calc R
H1B H 0.9623 0.3470 0.3023 0.018 Uiso 1 1 calc R
C2 C 0.9391(3) 0.2401(4) 0.3323(6) 0.0139(16) Uani 1 1 d .
C3 C 1.0000 0.1869(5) 0.5921(8) 0.007(2) Uani 1 2 d S
H3A H 1.0278 0.2073 0.5569 0.009 Uiso 0.50 1 calc PR
H3B H 0.9722 0.2073 0.5569 0.009 Uiso 0.50 1 calc PR
C4 C 0.7833(4) 0.0000 0.5000 0.013(2) Uani 1 2 d S
C5 C 0.7300(4) 0.0000 0.5000 0.012(2) Uani 1 2 d S
C6 C 0.7047(3) 0.0123(4) 0.5929(6) 0.0121(16) Uani 1 1 d .
H6 H 0.7211 0.0225 0.6547 0.015 Uiso 1 1 calc R
C7 C 0.8719(3) 0.0125(4) 0.8049(5) 0.0107(15) Uani 1 1 d U
C8 C 0.8446(3) 0.0095(4) 0.9072(5) 0.0108(15) Uani 1 1 d .
C9 C 0.8688(4) 0.0000 1.0000 0.012(2) Uani 1 2 d S
H9 H 0.9020 0.0000 1.0000 0.014 Uiso 1 2 calc SR
Mg1 Mg 0.94600(7) 0.05775(11) 0.33951(15) 0.0330(5) Uani 0.50 1 d P
Ni1 Ni 0.94600(7) 0.05775(11) 0.33951(15) 0.0330(5) Uani 0.50 1 d P
Mg2 Mg 0.87712(6) 0.05914(10) 0.58191(13) 0.0228(4) Uani 0.50 1 d PU
Ni2 Ni 0.87712(6) 0.05914(10) 0.58191(13) 0.0228(4) Uani 0.50 1 d P
Ni3 Ni 1.0000 0.16508(7) 0.18850(10) 0.0098(3) Uani 1 2 d S
O1W O 1.0529(2) 0.1445(4) 0.0759(5) 0.0276(15) Uani 1 1 d .
O1 O 1.0000 0.0583(4) 0.2362(5) 0.0046(13) Uani 1 2 d S
O2 O 0.94741(19) 0.1736(3) 0.3004(4) 0.0118(11) Uani 1 1 d .
O2W O 0.8729(2) 0.1755(3) 0.5708(5) 0.0206(13) Uani 1 1 d .
O3W O 0.8106(11) 0.1918(14) 0.802(2) 0.039(7) Uani 0.25 1 d PU
O3 O 0.9169(2) 0.2565(3) 0.4133(4) 0.0243(14) Uani 1 1 d .
O4W O 0.8082(8) 0.1417(13) 0.3139(17) 0.085(7) Uani 0.50 1 d P
O4 O 1.0000 0.0816(4) 0.4496(5) 0.0041(13) Uani 1 2 d S
O5W O 1.0000 1.0000 0.0000 0.079(16) Uani 0.50 4 d SP
O5 O 0.88711(17) 0.0553(3) 0.4251(4) 0.0067(10) Uani 1 1 d .
O6 O 0.95425(16) 0.0551(3) 0.6166(4) 0.0060(10) Uani 1 1 d .
O7 O 0.80366(18) 0.0472(3) 0.5582(4) 0.0164(12) Uani 1 1 d .
O8 O 0.90468(18) -0.0344(3) 0.7932(4) 0.0162(12) Uani 1 1 d .
O9 O 0.86018(19) 0.0620(3) 0.7388(4) 0.0149(12) Uani 1 1 d .
O6W O 0.7481(14) 0.185(2) 0.962(3) 0.059(9) Uiso 0.25 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
O4 P1 O6 111.9(2) . 12_755
O4 P1 O6 111.9(2) . .
O6 P1 O6 114.0(4) 12_755 .
O4 P1 C3 102.9(4) . .
O6 P1 C3 107.6(2) 12_755 .
O6 P1 C3 107.6(2) . .
C1 N1 C1 111.7(9) 12_755 .
C1 N1 C3 112.8(5) 12_755 2_754
C1 N1 C3 112.8(5) . 2_754
C1 N1 Ni3 106.1(5) 12_755 .
C1 N1 Ni3 106.1(5) . .
C3 N1 Ni3 106.8(6) 2_754 .
N1 C1 C2 112.8(6) . .
O3 C2 O2 125.1(7) . .
O3 C2 C1 118.9(7) . .
O2 C2 C1 115.9(6) . .
N1 C3 P1 120.6(7) 2_755 .
O7 C4 O7 126.1(10) . 4_556
O7 C4 C5 117.0(5) . .
O7 C4 C5 117.0(5) 4_556 .
C6 C5 C6 119.1(9) 4_556 .
C6 C5 C4 120.5(5) 4_556 .
C6 C5 C4 120.5(5) . .
C8 C6 C5 120.0(7) 7_646 .
O8 C7 O9 125.4(6) . .
O8 C7 C8 116.6(6) . .
O9 C7 C8 118.0(6) . .
C9 C8 C6 119.9(7) . 7_646
C9 C8 C7 119.8(6) . .
C6 C8 C7 120.2(6) 7_646 .
C8 C9 C8 120.9(9) . 4_557
O5 Mg1 O1 172.4(2) . .
O5 Mg1 O8 88.9(2) . 4_556
O1 Mg1 O8 83.5(2) . 4_556
O5 Mg1 O4 103.6(2) . .
O1 Mg1 O4 84.0(2) . .
O8 Mg1 O4 167.5(2) 4_556 .
O5 Mg1 O6 85.6(2) . 4_556
O1 Mg1 O6 95.6(2) . 4_556
O8 Mg1 O6 94.9(2) 4_556 4_556
O4 Mg1 O6 86.5(2) . 4_556
O5 Mg1 O2 99.5(2) . .
O1 Mg1 O2 80.1(2) . .
O8 Mg1 O2 90.8(2) 4_556 .
O4 Mg1 O2 86.9(2) . .
O6 Mg1 O2 172.4(2) 4_556 .
O5 Mg1 Ni2 42.97(15) . 4_556
O1 Mg1 Ni2 134.7(2) . 4_556
O8 Mg1 Ni2 77.14(16) 4_556 4_556
O4 Mg1 Ni2 112.21(18) . 4_556
O6 Mg1 Ni2 46.99(14) 4_556 4_556
O2 Mg1 Ni2 139.77(17) . 4_556
O5 Mg1 Mg2 42.97(15) . 4_556
O1 Mg1 Mg2 134.7(2) . 4_556
O8 Mg1 Mg2 77.14(16) 4_556 4_556
O4 Mg1 Mg2 112.21(18) . 4_556
O6 Mg1 Mg2 46.99(14) 4_556 4_556
O2 Mg1 Mg2 139.77(17) . 4_556
Ni2 Mg1 Mg2 0.00(7) 4_556 4_556
O5 Mg1 Mg1 146.47(15) . 12_755
O1 Mg1 Mg1 41.08(15) . 12_755
O8 Mg1 Mg1 123.56(16) 4_556 12_755
O4 Mg1 Mg1 44.15(14) . 12_755
O6 Mg1 Mg1 83.71(14) 4_556 12_755
O2 Mg1 Mg1 88.94(15) . 12_755
Ni2 Mg1 Mg1 129.76(5) 4_556 12_755
Mg2 Mg1 Mg1 129.76(5) 4_556 12_755
O5 Mg1 Ni1 146.47(15) . 12_755
O1 Mg1 Ni1 41.08(15) . 12_755
O8 Mg1 Ni1 123.56(16) 4_556 12_755
O4 Mg1 Ni1 44.15(14) . 12_755
O6 Mg1 Ni1 83.71(14) 4_556 12_755
O2 Mg1 Ni1 88.94(15) . 12_755
Ni2 Mg1 Ni1 129.76(5) 4_556 12_755
Mg2 Mg1 Ni1 129.76(5) 4_556 12_755
Mg1 Mg1 Ni1 0.00(10) 12_755 12_755
O5 Mg1 Ni3 139.49(16) . .
O1 Mg1 Ni3 39.09(19) . .
O8 Mg1 Ni3 83.72(16) 4_556 .
O4 Mg1 Ni3 86.49(17) . .
O6 Mg1 Ni3 134.60(15) 4_556 .
O2 Mg1 Ni3 41.10(14) . .
Ni2 Mg1 Ni3 160.77(8) 4_556 .
Mg2 Mg1 Ni3 160.77(8) 4_556 .
Mg1 Mg1 Ni3 60.92(4) 12_755 .
Ni1 Mg1 Ni3 60.92(4) 12_755 .
O5 Mg1 Mg2 24.59(14) . .
O1 Mg1 Mg2 163.02(16) . .
O8 Mg1 Mg2 113.29(16) 4_556 .
O4 Mg1 Mg2 79.22(14) . .
O6 Mg1 Mg2 80.74(14) 4_556 .
O2 Mg1 Mg2 101.63(15) . .
Ni2 Mg1 Mg2 51.99(6) 4_556 .
Mg2 Mg1 Mg2 51.99(6) 4_556 .
Mg1 Mg1 Mg2 121.95(4) 12_755 .
Ni1 Mg1 Mg2 121.95(4) 12_755 .
Ni3 Mg1 Mg2 141.10(7) . .
O5 Mg2 O9 174.6(2) . .
O5 Mg2 O5 84.6(2) . 4_556
O9 Mg2 O5 95.6(2) . 4_556
O5 Mg2 O2W 88.5(2) . .
O9 Mg2 O2W 91.6(2) . .
O5 Mg2 O2W 172.2(2) 4_556 .
O5 Mg2 O7 89.4(2) . .
O9 Mg2 O7 85.2(2) . .
O5 Mg2 O7 91.5(2) 4_556 .
O2W Mg2 O7 92.1(2) . .
O5 Mg2 O6 93.55(19) . .
O9 Mg2 O6 91.8(2) . .
O5 Mg2 O6 81.04(19) 4_556 .
O2W Mg2 O6 95.8(2) . .
O7 Mg2 O6 171.6(2) . .
O5 Mg2 Ni2 43.98(14) . 4_556
O9 Mg2 Ni2 134.52(18) . 4_556
O5 Mg2 Ni2 42.73(13) 4_556 4_556
O2W Mg2 Ni2 131.38(19) . 4_556
O7 Mg2 Ni2 79.93(16) . 4_556
O6 Mg2 Ni2 96.77(13) . 4_556
O5 Mg2 Mg2 43.98(14) . 4_556
O9 Mg2 Mg2 134.52(18) . 4_556
O5 Mg2 Mg2 42.73(13) 4_556 4_556
O2W Mg2 Mg2 131.38(19) . 4_556
O7 Mg2 Mg2 79.93(16) . 4_556
O6 Mg2 Mg2 96.77(13) . 4_556
Ni2 Mg2 Mg2 0.00(8) 4_556 4_556
O5 Mg2 Mg1 102.54(15) . 4_556
O9 Mg2 Mg1 80.86(16) . 4_556
O5 Mg2 Mg1 40.69(14) 4_556 4_556
O2W Mg2 Mg1 138.55(19) . 4_556
O7 Mg2 Mg1 127.34(18) . 4_556
O6 Mg2 Mg1 44.33(13) . 4_556
Ni2 Mg2 Mg1 74.96(7) 4_556 4_556
Mg2 Mg2 Mg1 74.96(7) 4_556 4_556
O5 Mg2 Ni1 102.54(15) . 4_556
O9 Mg2 Ni1 80.86(16) . 4_556
O5 Mg2 Ni1 40.69(14) 4_556 4_556
O2W Mg2 Ni1 138.55(19) . 4_556
O7 Mg2 Ni1 127.34(18) . 4_556
O6 Mg2 Ni1 44.33(13) . 4_556
Ni2 Mg2 Ni1 74.96(7) 4_556 4_556
Mg2 Mg2 Ni1 74.96(7) 4_556 4_556
Mg1 Mg2 Ni1 0.00(9) 4_556 4_556
O5 Mg2 Mg1 24.04(14) . .
O9 Mg2 Mg1 161.36(17) . .
O5 Mg2 Mg1 83.39(14) 4_556 .
O2W Mg2 Mg1 88.83(17) . .
O7 Mg2 Mg1 113.40(16) . .
O6 Mg2 Mg1 69.62(13) . .
Ni2 Mg2 Mg1 53.04(5) 4_556 .
Mg2 Mg2 Mg1 53.04(5) 4_556 .
Mg1 Mg2 Mg1 86.50(7) 4_556 .
Ni1 Mg2 Mg1 86.50(7) 4_556 .
O1 Ni3 O2 81.93(19) . 12_755
O1 Ni3 O2 81.93(19) . .
O2 Ni3 O2 91.4(3) 12_755 .
O1 Ni3 O1W 92.3(2) . 12_755
O2 Ni3 O1W 174.1(2) 12_755 12_755
O2 Ni3 O1W 89.0(2) . 12_755
O1 Ni3 O1W 92.3(2) . .
O2 Ni3 O1W 89.0(2) 12_755 .
O2 Ni3 O1W 174.1(2) . .
O1W Ni3 O1W 90.0(4) 12_755 .
O1 Ni3 N1 157.9(3) . .
O2 Ni3 N1 82.7(2) 12_755 .
O2 Ni3 N1 82.7(2) . .
O1W Ni3 N1 103.2(2) 12_755 .
O1W Ni3 N1 103.2(2) . .
O1 Ni3 Mg1 39.13(13) . .
O2 Ni3 Mg1 87.92(15) 12_755 .
O2 Ni3 Mg1 42.93(14) . .
O1W Ni3 Mg1 88.40(17) 12_755 .
O1W Ni3 Mg1 131.24(19) . .
N1 Ni3 Mg1 124.55(19) . .
O1 Ni3 Mg1 39.13(13) . 12_755
O2 Ni3 Mg1 42.93(14) 12_755 12_755
O2 Ni3 Mg1 87.92(15) . 12_755
O1W Ni3 Mg1 131.24(19) 12_755 12_755
O1W Ni3 Mg1 88.40(17) . 12_755
N1 Ni3 Mg1 124.55(19) . 12_755
Mg1 Ni3 Mg1 58.15(7) . 12_755
Ni3 O1 Ni1 101.8(2) . 12_755
Ni3 O1 Mg1 101.8(2) . 12_755
Ni1 O1 Mg1 0.00(15) 12_755 12_755
Ni3 O1 Mg1 101.8(2) . .
Ni1 O1 Mg1 97.8(3) 12_755 .
Mg1 O1 Mg1 97.8(3) 12_755 .
C2 O2 Ni3 114.8(5) . .
C2 O2 Mg1 145.8(5) . .
Ni3 O2 Mg1 96.0(2) . .
P1 O4 Mg1 132.66(16) . .
P1 O4 Ni1 132.66(16) . 12_755
Mg1 O4 Ni1 91.7(3) . 12_755
P1 O4 Mg1 132.66(16) . 12_755
Mg1 O4 Mg1 91.7(3) . 12_755
Ni1 O4 Mg1 0.00(15) 12_755 12_755
Mg1 O5 Mg2 131.4(3) . .
Mg1 O5 Ni2 96.3(2) . 4_556
Mg2 O5 Ni2 93.3(2) . 4_556
Mg1 O5 Mg2 96.3(2) . 4_556
Mg2 O5 Mg2 93.3(2) . 4_556
Ni2 O5 Mg2 0.00(9) 4_556 4_556
P1 O6 Ni1 123.7(3) . 4_556
P1 O6 Mg1 123.7(3) . 4_556
Ni1 O6 Mg1 0.00(11) 4_556 4_556
P1 O6 Mg2 136.8(3) . .
Ni1 O6 Mg2 88.68(19) 4_556 .
Mg1 O6 Mg2 88.68(19) 4_556 .
C4 O7 Mg2 126.9(5) . .
C7 O8 Ni1 129.4(5) . 4_556
C7 O8 Mg1 129.4(5) . 4_556
Ni1 O8 Mg1 0.00(15) 4_556 4_556
C7 O9 Mg2 124.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O4 1.527(7) .
P1 O6 1.528(5) 12_755
P1 O6 1.528(5) .
P1 C3 1.813(10) .
N1 C1 1.488(9) 12_755
N1 C1 1.488(9) .
N1 C3 1.496(12) 2_754
N1 Ni3 2.113(9) .
C1 C2 1.523(10) .
C2 O3 1.241(10) .
C2 O2 1.280(9) .
C3 N1 1.496(12) 2_755
C4 O7 1.261(7) .
C4 O7 1.261(7) 4_556
C4 C5 1.491(14) .
C5 C6 1.399(9) 4_556
C5 C6 1.399(9) .
C6 C8 1.381(10) 7_646
C7 O8 1.254(9) .
C7 O9 1.266(9) .
C7 C8 1.514(9) .
C8 C9 1.376(9) .
C8 C6 1.381(10) 7_646
C9 C8 1.376(9) 4_557
Mg1 O5 1.979(5) .
Mg1 O1 2.007(5) .
Mg1 O8 2.094(5) 4_556
Mg1 O4 2.108(5) .
Mg1 O6 2.109(5) 4_556
Mg1 O2 2.132(5) .
Mg1 Ni2 3.017(3) 4_556
Mg1 Mg2 3.017(3) 4_556
Mg1 Mg1 3.026(4) 12_755
Mg1 Ni1 3.026(4) 12_755
Mg1 Ni3 3.113(2) .
Mg1 Mg2 3.646(3) .
Mg2 O5 2.022(5) .
Mg2 O9 2.058(5) .
Mg2 O5 2.069(5) 4_556
Mg2 O2W 2.090(6) .
Mg2 O7 2.091(5) .
Mg2 O6 2.207(5) .
Mg2 Ni2 2.975(3) 4_556
Mg2 Mg2 2.975(3) 4_556
Mg2 Mg1 3.017(3) 4_556
Mg2 Ni1 3.017(3) 4_556
Ni3 O1 2.005(7) .
Ni3 O2 2.058(5) 12_755
Ni3 O2 2.058(5) .
Ni3 O1W 2.097(6) 12_755
Ni3 O1W 2.097(6) .
Ni3 Mg1 3.113(2) 12_755
O1 Ni1 2.007(5) 12_755
O1 Mg1 2.007(5) 12_755
O4 Ni1 2.108(5) 12_755
O4 Mg1 2.108(5) 12_755
O5 Ni2 2.069(5) 4_556
O5 Mg2 2.069(5) 4_556
O6 Ni1 2.109(5) 4_556
O6 Mg1 2.109(5) 4_556
O8 Ni1 2.094(5) 4_556
O8 Mg1 2.094(5) 4_556
