# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 977609'
_audit_update_record             
;
2013-12-17 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H36 Mg8 N4 Ni12 O89 P4'
_chemical_formula_weight         3211.77

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Cmca '

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'

_cell_length_a                   28.0134(7)
_cell_length_b                   17.8914(4)
_cell_length_c                   12.7629(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6396.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    1.921
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9716
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2851
_reflns_number_gt                2604
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+396.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2851
_refine_ls_number_parameters     222
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.1899
_refine_ls_wR_factor_gt          0.1886
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_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 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 ?

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
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) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.224
