# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2119330'
loop_
_audit_author_name
_audit_author_address
'Jian-Wei Zhang'
;shaanxi normal university
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        SQNU-22
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H94 F2 Mg5 N10 O24'
_chemical_formula_weight         1595.08

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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. 
;

loop_
_space_group_symop_operation_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                   16.7917(8)
_cell_length_b                   15.9499(8)
_cell_length_c                   24.5755(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6582.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14591
_cell_measurement_theta_min      1.946
_cell_measurement_theta_max      25.350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14591
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3127
_reflns_number_gt                2330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _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. 
;

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0817P)²+1.7415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3127
_refine_ls_number_parameters     234
_refine_ls_number_restraints     139
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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_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
C1 C 0.64595(13) 0.60658(15) 0.51976(10) 0.0161(5) Uani 1 1 d . . . . .
C2 C 0.70002(14) 0.68066(16) 0.50869(10) 0.0186(6) Uani 1 1 d . . . . .
C3 C 0.69594(16) 0.72530(18) 0.46059(11) 0.0290(7) Uani 1 1 d . . . . .
H3 H 0.660094 0.709218 0.433698 0.035 Uiso 1 1 calc R U . . .
C4 C 0.74498(16) 0.79384(18) 0.45227(11) 0.0287(7) Uani 1 1 d . . . . .
H4 H 0.741115 0.823581 0.419829 0.034 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.3305(2) 0.64882(14) 0.0182(8) Uani 1 2 d S T P . .
C6 C 0.500000 0.2575(2) 0.68850(15) 0.0216(8) Uani 1 2 d S T P . .
C7 C 0.42904(17) 0.22482(19) 0.70834(12) 0.0334(7) Uani 1 1 d . . . . .
H7 H 0.380816 0.244954 0.695082 0.040 Uiso 1 1 calc R U . . .
C8 C 0.42928(17) 0.16236(17) 0.74776(12) 0.0312(7) Uani 1 1 d . . . . .
H8 H 0.381189 0.142388 0.761336 0.037 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.1295(2) 0.76705(14) 0.0216(8) Uani 1 2 d S T P . .
C10 C 0.500000 0.0615(2) 0.81013(15) 0.0210(8) Uani 1 2 d S T P . .
C11 C 0.7753(8) 0.4544(11) 0.6511(6) 0.082(5) Uani 0.43(2) 1 d D U P A 1
C12 C 0.8047(16) 0.5435(11) 0.6550(10) 0.123(7) Uani 0.43(2) 1 d D U P A 1
H12A H 0.855409 0.544324 0.673031 0.184 Uiso 0.43(2) 1 calc R U P A 1
H12B H 0.810286 0.566355 0.619048 0.184 Uiso 0.43(2) 1 calc R U P A 1
H12C H 0.767225 0.576408 0.675270 0.184 Uiso 0.43(2) 1 calc R U P A 1
C13 C 0.9081(11) 0.4221(13) 0.6942(11) 0.119(7) Uani 0.43(2) 1 d D U P A 1
H13A H 0.929786 0.371837 0.709706 0.178 Uiso 0.43(2) 1 calc R U P A 1
H13B H 0.940776 0.439981 0.664354 0.178 Uiso 0.43(2) 1 calc R U P A 1
H13C H 0.906682 0.465343 0.721412 0.178 Uiso 0.43(2) 1 calc R U P A 1
C14 C 0.7919(10) 0.3145(11) 0.6830(9) 0.092(6) Uani 0.43(2) 1 d D U P A 1
H14A H 0.831544 0.280379 0.700427 0.138 Uiso 0.43(2) 1 calc R U P A 1
H14B H 0.745240 0.317035 0.705512 0.138 Uiso 0.43(2) 1 calc R U P A 1
H14C H 0.778366 0.290515 0.648411 0.138 Uiso 0.43(2) 1 calc R U P A 1
N1 N 0.8257(10) 0.4055(11) 0.6744(9) 0.079(5) Uani 0.43(2) 1 d D U P A 1
C11' C 0.7676(4) 0.4581(5) 0.6605(3) 0.0261(19) Uani 0.57(2) 1 d D U P A 2
C12' C 0.7717(5) 0.5503(5) 0.6759(4) 0.051(2) Uani 0.57(2) 1 d D U P A 2
H12D H 0.816597 0.559488 0.699359 0.077 Uiso 0.57(2) 1 calc R U P A 2
H12E H 0.777346 0.583609 0.643638 0.077 Uiso 0.57(2) 1 calc R U P A 2
H12F H 0.723703 0.565946 0.694572 0.077 Uiso 0.57(2) 1 calc R U P A 2
C13' C 0.8239(12) 0.3195(11) 0.6556(8) 0.142(7) Uani 0.57(2) 1 d D U P A 2
H13D H 0.858260 0.283973 0.676734 0.213 Uiso 0.57(2) 1 calc R U P A 2
H13E H 0.773020 0.292915 0.651369 0.213 Uiso 0.57(2) 1 calc R U P A 2
H13F H 0.847230 0.328881 0.620494 0.213 Uiso 0.57(2) 1 calc R U P A 2
C14' C 0.8803(6) 0.4247(7) 0.7210(5) 0.064(3) Uani 0.57(2) 1 d D U P A 2
H14D H 0.904211 0.373795 0.733995 0.097 Uiso 0.57(2) 1 calc R U P A 2
H14E H 0.919141 0.456469 0.701040 0.097 Uiso 0.57(2) 1 calc R U P A 2
H14F H 0.861582 0.457093 0.751262 0.097 Uiso 0.57(2) 1 calc R U P A 2
N1' N 0.8132(7) 0.4042(7) 0.6851(5) 0.056(3) Uani 0.57(2) 1 d D U P A 2
O1 O 0.59503(9) 0.58639(10) 0.48383(7) 0.0179(4) Uani 1 1 d . . . . .
O2 O 0.65365(10) 0.57129(11) 0.56502(7) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.56698(10) 0.35833(10) 0.63460(7) 0.0220(4) Uani 1 1 d . . . . .
O4 O 0.43243(11) 0.03596(11) 0.82600(7) 0.0258(4) Uani 1 1 d . . . . .
O5 O 0.71274(11) 0.43563(13) 0.63020(8) 0.0336(5) Uani 1 1 d D . . . .
F1 F 0.500000 0.50761(12) 0.57651(8) 0.0155(4) Uani 1 2 d S T P . .
Mg1 Mg 0.500000 0.500000 0.500000 0.0125(4) Uani 1 4 d S T P . .
Mg2 Mg 0.60321(4) 0.47107(5) 0.60532(3) 0.0159(2) Uani 1 1 d . . . . .


_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
C1 O2 1.253(3) . ?
C1 O1 1.271(3) . ?
C1 C2 1.515(3) . ?
C2 C3 1.382(4) . ?
C2 C4 1.392(4) 13_666 ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 O3 1.259(2) 12_655 ?
C5 O3 1.259(2) . ?
C5 C6 1.518(5) . ?
C6 C7 1.389(3) . ?
C6 C7 1.389(3) 12_655 ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.516(5) . ?
C10 O4 1.267(2) 12_655 ?
C10 O4 1.267(2) . ?
C11 O5 1.207(13) . ?
C11 N1 1.285(13) . ?
C11 C12 1.508(14) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N1 1.490(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.573(14) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11' O5 1.237(6) . ?
C11' N1' 1.301(8) . ?
C11' C12' 1.520(9) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' N1' 1.544(12) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' N1' 1.468(9) . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
O1 Mg1 2.1454(15) . ?
O1 Mg2 2.3788(19) 4_566 ?
O2 Mg2 2.0624(18) . ?
O3 Mg2 2.0301(18) . ?
O4 Mg2 2.068(2) 3_646 ?
O5 Mg2 2.0189(19) . ?
F1 Mg1 1.8842(19) . ?
F1 Mg2 1.9608(12) 12_655 ?
F1 Mg2 1.9608(12) . ?
Mg1 Mg2 3.1489(8) 9_666 ?
Mg1 Mg2 3.1489(8) 12_655 ?
Mg1 Mg2 3.1489(8) 4_566 ?
Mg1 Mg2 3.1490(8) . ?
Mg2 Mg2 3.4662(15) 12_655 ?

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
O2 C1 O1 124.9(2) . . ?
O2 C1 C2 116.6(2) . . ?
O1 C1 C2 118.4(2) . . ?
C3 C2 C4 118.2(2) . 13_666 ?
C3 C2 C1 121.7(2) . . ?
C4 C2 C1 120.1(2) 13_666 . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C2 121.6(3) . 13_666 ?
C3 C4 H4 119.2 . . ?
C2 C4 H4 119.2 13_666 . ?
O3 C5 O3 126.6(3) 12_655 . ?
O3 C5 C6 116.66(16) 12_655 . ?
O3 C5 C6 116.67(16) . . ?
C7 C6 C7 118.1(3) . 12_655 ?
C7 C6 C5 120.89(17) . . ?
C7 C6 C5 120.89(17) 12_655 . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C8 118.5(3) 12_655 . ?
C8 C9 C10 120.72(17) 12_655 . ?
C8 C9 C10 120.72(17) . . ?
O4 C10 O4 127.1(3) 12_655 . ?
O4 C10 C9 116.43(17) 12_655 . ?
O4 C10 C9 116.43(17) . . ?
O5 C11 N1 127.8(15) . . ?
O5 C11 C12 123.0(14) . . ?
N1 C11 C12 109.1(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 N1 C13 130.5(16) . . ?
C11 N1 C14 112.5(14) . . ?
C13 N1 C14 117.1(15) . . ?
O5 C11' N1' 121.8(8) . . ?
O5 C11' C12' 117.7(7) . . ?
N1' C11' C12' 119.8(7) . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
N1' C13' H13D 109.5 . . ?
N1' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
N1' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
N1' C14' H14D 109.5 . . ?
N1' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
N1' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C11' N1' C14' 125.8(9) . . ?
C11' N1' C13' 115.4(10) . . ?
C14' N1' C13' 112.7(10) . . ?
C1 O1 Mg1 122.32(15) . . ?
C1 O1 Mg2 134.33(15) . 4_566 ?
Mg1 O1 Mg2 88.06(6) . 4_566 ?
C1 O2 Mg2 137.05(16) . . ?
C5 O3 Mg2 132.75(18) . . ?
C10 O4 Mg2 132.16(19) . 3_646 ?
C11 O5 Mg2 148.5(9) . . ?
C11' O5 Mg2 141.2(4) . . ?
Mg1 F1 Mg2 109.95(6) . 12_655 ?
Mg1 F1 Mg2 109.95(6) . . ?
Mg2 F1 Mg2 124.23(11) 12_655 . ?
F1 Mg1 F1 180.00(12) . 9_666 ?
F1 Mg1 O1 81.75(6) . 9_666 ?
F1 Mg1 O1 98.25(6) 9_666 9_666 ?
F1 Mg1 O1 98.25(6) . 12_655 ?
F1 Mg1 O1 81.75(6) 9_666 12_655 ?
O1 Mg1 O1 83.89(9) 9_666 12_655 ?
F1 Mg1 O1 81.75(6) . 4_566 ?
F1 Mg1 O1 98.25(6) 9_666 4_566 ?
O1 Mg1 O1 96.11(9) 9_666 4_566 ?
O1 Mg1 O1 180.00(9) 12_655 4_566 ?
F1 Mg1 O1 98.25(6) . . ?
F1 Mg1 O1 81.75(6) 9_666 . ?
O1 Mg1 O1 180.00(7) 9_666 . ?
O1 Mg1 O1 96.11(9) 12_655 . ?
O1 Mg1 O1 83.89(9) 4_566 . ?
F1 Mg1 Mg2 144.18(2) . 9_666 ?
F1 Mg1 Mg2 35.83(2) 9_666 9_666 ?
O1 Mg1 Mg2 80.62(5) 9_666 9_666 ?
O1 Mg1 Mg2 49.02(5) 12_655 9_666 ?
O1 Mg1 Mg2 130.98(5) 4_566 9_666 ?
O1 Mg1 Mg2 99.38(5) . 9_666 ?
F1 Mg1 Mg2 35.83(2) . 12_655 ?
F1 Mg1 Mg2 144.17(2) 9_666 12_655 ?
O1 Mg1 Mg2 49.02(5) 9_666 12_655 ?
O1 Mg1 Mg2 80.62(5) 12_655 12_655 ?
O1 Mg1 Mg2 99.38(5) 4_566 12_655 ?
O1 Mg1 Mg2 130.98(5) . 12_655 ?
Mg2 Mg1 Mg2 113.21(3) 9_666 12_655 ?
F1 Mg1 Mg2 144.17(2) . 4_566 ?
F1 Mg1 Mg2 35.83(2) 9_666 4_566 ?
O1 Mg1 Mg2 130.98(5) 9_666 4_566 ?
O1 Mg1 Mg2 99.38(5) 12_655 4_566 ?
O1 Mg1 Mg2 80.62(5) 4_566 4_566 ?
O1 Mg1 Mg2 49.02(5) . 4_566 ?
Mg2 Mg1 Mg2 66.79(3) 9_666 4_566 ?
Mg2 Mg1 Mg2 180.0 12_655 4_566 ?
F1 Mg1 Mg2 35.82(2) . . ?
F1 Mg1 Mg2 144.18(2) 9_666 . ?
O1 Mg1 Mg2 99.38(5) 9_666 . ?
O1 Mg1 Mg2 130.98(5) 12_655 . ?
O1 Mg1 Mg2 49.02(5) 4_566 . ?
O1 Mg1 Mg2 80.62(5) . . ?
Mg2 Mg1 Mg2 180.00(3) 9_666 . ?
Mg2 Mg1 Mg2 66.78(3) 12_655 . ?
Mg2 Mg1 Mg2 113.22(3) 4_566 . ?
F1 Mg2 O5 176.19(9) . . ?
F1 Mg2 O3 97.26(8) . . ?
O5 Mg2 O3 85.28(8) . . ?
F1 Mg2 O2 87.66(7) . . ?
O5 Mg2 O2 89.33(8) . . ?
O3 Mg2 O2 168.46(8) . . ?
F1 Mg2 O4 83.70(8) . 3_656 ?
O5 Mg2 O4 99.01(9) . 3_656 ?
O3 Mg2 O4 93.86(8) . 3_656 ?
O2 Mg2 O4 97.06(8) . 3_656 ?
F1 Mg2 O1 74.39(7) . 4_566 ?
O5 Mg2 O1 102.93(8) . 4_566 ?
O3 Mg2 O1 88.16(7) . 4_566 ?
O2 Mg2 O1 83.11(7) . 4_566 ?
O4 Mg2 O1 158.06(7) 3_656 4_566 ?
F1 Mg2 Mg1 34.22(5) . . ?
O5 Mg2 Mg1 142.31(7) . . ?
O3 Mg2 Mg1 104.84(6) . . ?
O2 Mg2 Mg1 73.60(5) . . ?
O4 Mg2 Mg1 115.99(6) 3_656 . ?
O1 Mg2 Mg1 42.91(4) 4_566 . ?
F1 Mg2 Mg2 27.89(5) . 12_655 ?
O5 Mg2 Mg2 155.64(6) . 12_655 ?
O3 Mg2 Mg2 72.56(5) . 12_655 ?
O2 Mg2 Mg2 114.25(5) . 12_655 ?
O4 Mg2 Mg2 73.18(5) 3_656 12_655 ?
O1 Mg2 Mg2 86.69(4) 4_566 12_655 ?
Mg1 Mg2 Mg2 56.607(14) . 12_655 ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.063




_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.8 Ratio 
RESPONSE: The C atoms with high Ueq are on the 
coordinated DMA molecule, which is highly disordered.
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# end Validation Reply Form
