# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1559554'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H26 Li2 N2 O10, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H30 Li2 N2 O12'
_chemical_formula_weight         504.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   7.4372(6)
_cell_length_b                   8.2866(5)
_cell_length_c                   10.6200(13)
_cell_angle_alpha                98.674(7)
_cell_angle_beta                 107.377(14)
_cell_angle_gamma                90.655(6)
_cell_volume                     616.38(11)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            1

_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             266

_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_description       block
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.165
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            light_yellow
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.9341
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 28 23 0.51636
-24 13 17 2.08617
5 -27 -7 0.50836
30 -6 -19 0.62713
-9 11 -25 0.51886
7 -4 25 0.118

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            9575
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2827
_reflns_number_gt                1670
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_gt          0.1020
_refine_ls_R_factor_all          0.1076
_refine_ls_wR_factor_ref         0.1255
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_goodness_of_fit_gt    1.54
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2827
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_number_constraints    24
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'JANA2006 (Petricek et al., 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  
'JANA2006 (Petricek et al., 2014) and publCIF (Westrip, 2010)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11a O 0.37413(18) 0.75585(17) 0.23134(13) Uani 0.0237(6) 2 1 d . . .
O12a O 0.58286(18) 0.58030(17) 0.19178(13) Uani 0.0221(5) 2 1 d . . .
N21a N 0.7710(2) 0.2653(2) 0.56877(17) Uani 0.0201(6) 2 1 d . . .
C1a C 0.4833(3) 0.5700(2) 0.38413(19) Uani 0.0175(7) 2 1 d . . .
C2a C 0.6312(3) 0.3790(2) 0.53426(20) Uani 0.0180(7) 2 1 d . . .
C3a C 0.6100(3) 0.4505(2) 0.4207(2) Uani 0.0190(7) 2 1 d . . .
C11a C 0.4786(3) 0.6406(2) 0.2611(2) Uani 0.0183(7) 2 1 d . . .
C21a C 0.8441(3) 0.1879(3) 0.4645(2) Uani 0.0194(7) 2 1 d . . .
C22a C 0.7453(3) 0.0571(3) 0.3722(2) Uani 0.0273(8) 2 1 d . . .
C23a C 0.8177(3) -0.0141(3) 0.2733(2) Uani 0.0353(10) 2 1 d . . .
C24a C 0.9875(3) 0.0447(3) 0.2656(2) Uani 0.0331(10) 2 1 d . . .
C25a C 1.0854(3) 0.1755(3) 0.3564(2) Uani 0.0346(10) 2 1 d . . .
C26a C 1.0131(3) 0.2469(3) 0.4568(2) Uani 0.0289(9) 2 1 d . . .
H21a H 0.734(3) 0.201(3) 0.618(3) Uiso 0.043(8) 2 1 d . . .
H22a H 0.628003 0.016271 0.376832 Uiso 0.0328 2 1 d . . .
H23a H 0.750022 -0.104357 0.209919 Uiso 0.0423 2 1 d . . .
H24a H 1.036885 -0.005387 0.19741 Uiso 0.0397 2 1 d . . .
H25a H 1.201797 0.217037 0.350789 Uiso 0.0415 2 1 d . . .
H26a H 1.081053 0.33683 0.520383 Uiso 0.0347 2 1 d . . .
H3a H 0.686019 0.415904 0.365122 Uiso 0.0228 2 1 d . . .
O1b O 0.4557(2) 0.72309(19) -0.02994(18) Uani 0.0252(6) 2 1 d . . .
O2b O 0.2831(3) 1.06451(20) 0.07668(17) Uani 0.0308(7) 2 1 d . . .
O3b O 0.0202(2) 0.7220(2) -0.01426(18) Uani 0.0264(6) 2 1 d . . .
Li1b Li 0.2784(5) 0.8319(4) 0.0588(4) Uani 0.0275(14) 2 1 d . . .
H11b H 0.507(4) 0.672(4) 0.041(3) Uiso 0.077(11) 2 1 d . . .
H12b H 0.430(3) 0.644(4) -0.101(3) Uiso 0.055(9) 2 1 d . . .
H21b H 0.387(4) 1.125(4) 0.071(3) Uiso 0.071(10) 2 1 d . . .
H22b H 0.187(4) 1.119(4) 0.060(3) Uiso 0.065(10) 2 1 d . . .
H31b H -0.002(3) 0.675(3) 0.054(3) Uiso 0.058(9) 2 1 d . . .
H32b H 0.016(4) 0.638(4) -0.079(3) Uiso 0.066(10) 2 1 d . . .
O1c O 0.9540(3) 0.5667(2) 0.18607(17) Uani 0.0277(6) 2 1 d . . .
H11c H 1.037(4) 0.609(4) 0.257(3) Uiso 0.069(11) 2 1 d . . .
H12c H 0.837(4) 0.570(4) 0.200(3) Uiso 0.083(11) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11a C11a . . 1.256(2) ?
O11a Li1b . . 1.959(4) ?
O12a C11a . . 1.277(3) ?
N21a C2a . . 1.415(3) ?
N21a C21a . . 1.445(3) ?
N21a H21a . . 0.90(3) ?
C1a C2a . 2_666 1.412(3) ?
C1a C3a . . 1.393(3) ?
C1a C11a . . 1.501(3) ?
C2a C3a . . 1.390(3) ?
C3a H3a . . 0.95 ?
C21a C22a . . 1.381(3) ?
C21a C26a . . 1.372(3) ?
C22a C23a . . 1.378(4) ?
C22a H22a . . 0.95 ?
C23a C24a . . 1.378(4) ?
C23a H23a . . 0.95 ?
C24a C25a . . 1.372(3) ?
C24a H24a . . 0.95 ?
C25a C26a . . 1.391(4) ?
C25a H25a . . 0.95 ?
C26a H26a . . 0.95 ?
O1b Li1b . . 1.988(4) ?
O1b H11b . . 0.91(3) ?
O1b H12b . . 0.90(3) ?
O2b Li1b . . 1.907(4) ?
O2b H21b . . 0.94(3) ?
O2b H22b . . 0.84(3) ?
O3b Li1b . . 1.993(4) ?
O3b H31b . . 0.93(3) ?
O3b H32b . . 0.90(3) ?
O1c H11c . . 0.84(3) ?
H12c O1c . . 0.92(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11a O11a Li1b . . . 129.02(18) ?
C2a N21a C21a . . . 117.35(17) ?
C2a N21a H21a . . . 107.5(15) ?
C21a N21a H21a . . . 117.7(16) ?
C2a C1a C3a 2_666 . . 118.5(2) ?
C2a C1a C11a 2_666 . . 123.41(18) ?
C3a C1a C11a . . . 118.06(19) ?
N21a C2a C1a . . 2_666 121.90(19) ?
N21a C2a C3a . . . 120.1(2) ?
C1a C2a C3a 2_666 . . 117.96(18) ?
C1a C3a C2a . . . 123.5(2) ?
C1a C3a H3a . . . 118.24 ?
C2a C3a H3a . . . 118.24 ?
O11a C11a O12a . . . 123.0(2) ?
O11a C11a C1a . . . 119.0(2) ?
O12a C11a C1a . . . 117.99(18) ?
N21a C21a C22a . . . 120.9(2) ?
N21a C21a C26a . . . 119.26(17) ?
C22a C21a C26a . . . 119.9(2) ?
C21a C22a C23a . . . 119.7(2) ?
C21a C22a H22a . . . 120.14 ?
C23a C22a H22a . . . 120.14 ?
C22a C23a C24a . . . 120.5(2) ?
C22a C23a H23a . . . 119.76 ?
C24a C23a H23a . . . 119.76 ?
C23a C24a C25a . . . 120.0(2) ?
C23a C24a H24a . . . 120.01 ?
C25a C24a H24a . . . 120.01 ?
C24a C25a C26a . . . 119.6(2) ?
C24a C25a H25a . . . 120.18 ?
C26a C25a H25a . . . 120.18 ?
C21a C26a C25a . . . 120.29(19) ?
C21a C26a H26a . . . 119.86 ?
C25a C26a H26a . . . 119.86 ?
Li1b O1b H11b . . . 91(2) ?
Li1b O1b H12b . . . 128.5(17) ?
H11b O1b H12b . . . 105(3) ?
Li1b O2b H21b . . . 121.5(19) ?
Li1b O2b H22b . . . 125(2) ?
H21b O2b H22b . . . 110(3) ?
Li1b O3b H31b . . . 106.4(14) ?
Li1b O3b H32b . . . 110.8(18) ?
H31b O3b H32b . . . 105(3) ?
O11a Li1b O1b . . . 98.34(17) ?
O11a Li1b O2b . . . 112.52(18) ?
O11a Li1b O3b . . . 102.3(2) ?
O1b Li1b O2b . . . 116.0(2) ?
O1b Li1b O3b . . . 111.55(17) ?
O2b Li1b O3b . . . 114.20(19) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N21a H21a O11a . . 2_666 0.90(3) 1.98(3) 2.679(3) 133(2) ?
C3a H3a O12a . . . 0.95 2.40 2.759(3) 101.85 ?
C3a H3a C21a . . . 0.95 2.44 2.809(3) 102.58 ?
O1b H11b O12a . . . 0.91(3) 1.82(4) 2.716(2) 172(3) ?
O1b H11b C11a . . . 0.91(3) 2.46(4) 3.221(3) 142(3) ?
O1b H12b O12a . . 2_665 0.90(3) 1.94(3) 2.783(2) 155(3) ?
O2b H21b O1b . . 2_675 0.94(3) 1.89(3) 2.807(3) 165(3) ?
O2b H22b O3b . . 2_575 0.84(3) 2.03(3) 2.865(2) 171(3) ?
O3b H31b O1c . . 1_455 0.93(3) 1.88(3) 2.804(3) 176(3) ?
O3b H32b O1c . . 2_665 0.90(3) 1.95(3) 2.827(2) 166(3) ?
O1c H11c N21a . . 2_766 0.84(3) 2.09(3) 2.926(2) 174(3) ?
O1c H12c O12a . . . 0.92(4) 1.87(3) 2.782(2) 168(3) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1559556'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H14 N2 O4, 2(H8 Li O4)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H30 Li2 N2 O12'
_chemical_formula_weight         504.3
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   11.955(2)
_cell_length_b                   6.2885(4)
_cell_length_c                   16.030(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.726(12)
_cell_angle_gamma                90
_cell_volume                     1204.6(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    8246
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             532

_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.096
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.9369
_exptl_absorpt_correction_T_max  0.9912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 -3 5 0.04975
-4 1 -2 0.06374
-20 -3 26 0.08444
16 -1 -22 0.11423
17 -30 3 0.20999
-14 -1 30 0.14872
1 10 -25 0.35046
-4 2 -11 0.07502
16 -5 30 0.13053
-19 -6 -20 0.10318

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            8246
_diffrn_reflns_theta_min         1.7
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2767
_reflns_number_gt                1498
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_gt          0.0936
_refine_ls_R_factor_all          0.1290
_refine_ls_wR_factor_ref         0.1298
_refine_ls_goodness_of_fit_ref   1.40
_refine_ls_goodness_of_fit_gt    1.41
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2767
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_number_constraints    24
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Li -0.0003 0.0001 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'JANA2006 (Petricek et al., 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  
'JANA2006 (Petricek et al., 2014) and publCIF (Westrip, 2010)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11a O 0.20752(13) -0.4232(3) 0.04897(11) Uani 0.0268(6) 4 1 d . . .
O12a O 0.29928(12) -0.1274(3) 0.01691(9) Uani 0.0214(5) 4 1 d . . .
N21a N 0.00787(17) 0.3872(3) -0.08811(12) Uani 0.0210(7) 4 1 d . . .
C1a C 0.09908(19) -0.1144(4) 0.01788(13) Uani 0.0182(7) 4 1 d . . .
C2a C 0.00377(19) 0.1948(4) -0.04507(13) Uani 0.0193(8) 4 1 d . . .
C3a C 0.10046(20) 0.0790(4) -0.02454(13) Uani 0.0198(8) 4 1 d . . .
C11a C 0.20846(19) -0.2312(4) 0.02927(13) Uani 0.0190(8) 4 1 d . . .
C21a C 0.08091(19) 0.4489(4) -0.14957(14) Uani 0.0202(8) 4 1 d . . .
C22a C 0.0739(2) 0.6586(4) -0.17849(15) Uani 0.0236(8) 4 1 d . . .
C23a C 0.1410(2) 0.7272(5) -0.24158(15) Uani 0.0300(9) 4 1 d . . .
C24a C 0.2187(2) 0.5929(5) -0.27634(15) Uani 0.0334(9) 4 1 d . . .
C25a C 0.2246(2) 0.3852(5) -0.24895(16) Uani 0.0346(10) 4 1 d . . .
C26a C 0.1574(2) 0.3130(4) -0.18668(15) Uani 0.0280(9) 4 1 d . . .
H3a H 0.170585 0.134886 -0.040253 Uiso 0.0238 4 1 d . . .
H21a H -0.056(2) 0.477(4) -0.0826(16) Uiso 0.039(8) 4 1 d . . .
H22a H 0.022501 0.754389 -0.154482 Uiso 0.0284 4 1 d . . .
H23a H 0.133754 0.868887 -0.261554 Uiso 0.036 4 1 d . . .
H24a H 0.26697 0.642761 -0.318111 Uiso 0.0401 4 1 d . . .
H25a H 0.27592 0.290219 -0.273471 Uiso 0.0415 4 1 d . . .
H26a H 0.163024 0.169256 -0.168777 Uiso 0.0336 4 1 d . . .
O1b O 0.48808(16) 0.7008(3) 0.09258(11) Uani 0.0252(6) 4 1 d . . .
O2b O 0.37169(15) 0.2848(3) 0.05189(11) Uani 0.0256(6) 4 1 d . . .
O3b O 0.61718(16) 0.2613(3) 0.13076(12) Uani 0.0272(6) 4 1 d . . .
O4b O 0.45602(17) 0.4400(4) 0.25620(12) Uani 0.0312(7) 4 1 d . . .
Li1b Li 0.4753(3) 0.4094(7) 0.1362(3) Uani 0.0260(14) 4 1 d . . .
H11b H 0.534(2) 0.707(5) 0.053(2) Uiso 0.054(10) 4 1 d . . .
H12b H 0.420(3) 0.758(6) 0.067(2) Uiso 0.070(11) 4 1 d . . .
H21b H 0.320(3) 0.382(6) 0.049(2) Uiso 0.069(12) 4 1 d . . .
H22b H 0.341(3) 0.149(6) 0.042(2) Uiso 0.067(11) 4 1 d . . .
H31b H 0.649(3) 0.210(6) 0.080(2) Uiso 0.083(12) 4 1 d . . .
H32b H 0.669(2) 0.318(5) 0.1589(19) Uiso 0.042(10) 4 1 d . . .
H41b H 0.421(3) 0.541(5) 0.286(2) Uiso 0.074(12) 4 1 d . . .
H42b H 0.477(3) 0.348(6) 0.293(2) Uiso 0.074(13) 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11a C11a . . 1.248(3) ?
O12a C11a . . 1.288(3) ?
N21a C2a . . 1.394(3) ?
N21a C21a . . 1.391(3) ?
C1a C2a . 3_555 1.411(3) ?
C1a C3a . . 1.394(3) ?
C1a C11a . . 1.506(3) ?
C2a C3a . . 1.397(3) ?
C3a H3a . . 0.95 ?
C21a C22a . . 1.400(3) ?
C21a C26a . . 1.397(3) ?
C22a C23a . . 1.379(3) ?
C22a H22a . . 0.95 ?
C23a C24a . . 1.385(4) ?
C23a H23a . . 0.95 ?
C24a C25a . . 1.379(4) ?
C24a H24a . . 0.95 ?
C25a C26a . . 1.377(4) ?
C25a H25a . . 0.95 ?
C26a H26a . . 0.95 ?
O1b Li1b . . 1.969(5) ?
O1b H11b . . 0.85(3) ?
O2b Li1b . . 1.969(4) ?
O2b H21b . . 0.87(4) ?
O2b H22b . . 0.94(4) ?
O3b Li1b . . 1.940(5) ?
O3b H32b . . 0.84(3) ?
O4b Li1b . . 1.953(4) ?
O4b H41b . . 0.91(3) ?
O4b H42b . . 0.86(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2a N21a C21a . . . 128.6(2) ?
C2a C1a C3a 3_555 . . 119.1(2) ?
C2a C1a C11a 3_555 . . 123.3(2) ?
C3a C1a C11a . . . 117.5(2) ?
N21a C2a C1a . . 3_555 120.5(2) ?
N21a C2a C3a . . . 121.8(2) ?
C1a C2a C3a 3_555 . . 117.6(2) ?
C1a C3a C2a . . . 123.2(2) ?
C1a C3a H3a . . . 118.39 ?
C2a C3a H3a . . . 118.39 ?
O11a C11a O12a . . . 122.9(2) ?
O11a C11a C1a . . . 119.2(2) ?
O12a C11a C1a . . . 117.8(2) ?
N21a C21a C22a . . . 117.7(2) ?
N21a C21a C26a . . . 124.3(2) ?
C22a C21a C26a . . . 118.0(2) ?
C21a C22a C23a . . . 120.5(2) ?
C21a C22a H22a . . . 119.76 ?
C23a C22a H22a . . . 119.76 ?
C22a C23a C24a . . . 121.1(3) ?
C22a C23a H23a . . . 119.44 ?
C24a C23a H23a . . . 119.45 ?
C23a C24a C25a . . . 118.5(2) ?
C23a C24a H24a . . . 120.74 ?
C25a C24a H24a . . . 120.74 ?
C24a C25a C26a . . . 121.2(3) ?
C24a C25a H25a . . . 119.4 ?
C26a C25a H25a . . . 119.4 ?
C21a C26a C25a . . . 120.7(3) ?
C21a C26a H26a . . . 119.66 ?
C25a C26a H26a . . . 119.66 ?
Li1b O1b H11b . . . 112(2) ?
Li1b O2b H21b . . . 101(2) ?
Li1b O2b H22b . . . 135(2) ?
H21b O2b H22b . . . 111(3) ?
Li1b O3b H32b . . . 114(2) ?
Li1b O4b H41b . . . 131(2) ?
Li1b O4b H42b . . . 125(2) ?
H41b O4b H42b . . . 104(3) ?
O1b Li1b O2b . . . 100.4(2) ?
O1b Li1b O3b . . . 110.7(2) ?
O1b Li1b O4b . . . 105.7(2) ?
O2b Li1b O3b . . . 108.1(2) ?
O2b Li1b O4b . . . 128.7(2) ?
O3b Li1b O4b . . . 102.8(2) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3a H3a O12a . . . 0.95 2.42 2.771(3) 101.77 ?
N21a H21a O11a . . 3_555 0.95(3) 1.94(3) 2.678(3) 133(2) ?
O1b H11b O2b . . 3_665 0.85(3) 2.06(3) 2.901(3) 173(3) ?
O1b H12b O12a . . 1_565 0.97(3) 1.78(3) 2.751(2) 177(3) ?
O2b H21b O11a . . 1_565 0.87(4) 1.82(4) 2.687(3) 176(3) ?
O2b H22b O12a . . . 0.94(4) 1.85(4) 2.784(3) 172(3) ?
O3b H31b O12a . . 3_655 0.97(4) 1.76(4) 2.730(3) 176(3) ?
O3b H31b C11a . . 3_655 0.97(4) 2.48(4) 3.359(3) 151(3) ?
O3b H32b C24a . . 3_665 0.84(3) 2.35(3) 3.140(3) 159(3) ?
O4b H41b O3b . . 2_655 0.91(3) 1.98(3) 2.869(3) 164(3) ?
O4b H42b O1b . . 2_645 0.86(4) 2.09(4) 2.913(3) 162(3) ?


# start Validation Reply Form
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor O3B -- H32B ... Please Check
RESPONSE: H32B was located in a difference map. After adding H32B in the atom
list, all parameters were refined and a difference Fourier calculation was 
performed. This latter shows no residual density peaks close to O3B.  
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1559555'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         '(C20 H14 N2 O4), (H12 Mg O6), 2.8(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C20 H31.6 Mg1 N2 O12.8'
_chemical_formula_weight         529.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   13.6558(19)
_cell_length_b                   15.903(3)
_cell_length_c                   16.6894(10)
_cell_angle_alpha                94.295(11)
_cell_angle_beta                 113.230(10)
_cell_angle_gamma                110.377(11)
_cell_volume                     3026.0(8)

# No supercell was detected when using DIRAX
# for each of the 5 different sets of scans
# of the data collection confirming the current unit cell
# Also confirmed by using reciprocal space viewer

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            5

_cell_measurement_reflns_used    53201
_cell_measurement_theta_min      1.37
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    173
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1400

_exptl_absorpt_coefficient_mu    0.144
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.107
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            yellow
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_T_max  0.9748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 11 -30 0.40492
-1 1 9 0.75592
17 -24 -6 0.102
-9 17 1 0.062
9 -1 -3 0.139
-18 6 1 0.036

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa CCD'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            53201
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             13870
_reflns_number_gt                6716
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_gt          0.1183
_refine_ls_R_factor_all          0.1777
_refine_ls_wR_factor_ref         0.1656
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         13870
_refine_ls_number_parameters     1002
_refine_ls_number_restraints     63
_refine_ls_number_constraints    0
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mg 0.0486 0.0363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_cell_refinement       'Dirax/LSQ (Duisenberg et al., 2000)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'JANA2006 (Petricek et al., 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  
'JANA2006 (Petricek et al., 2014) and publCIF (Westrip, 2010)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
O1a . H11a . 0.84 0.001
O1a . H12a . 0.84 0.01
H11a . H12a . 1.4 0.001
O2a . H21a . 0.84 0.001
O2a . H22a . 0.84 0.001
H21a . H22a . 1.4 0.001
O3a . H31a . 0.84 0.001
O3a . H32a . 0.84 0.001
H31a . H32a . 1.4 0.001
O1b . H11b . 0.84 0.001
O1b . H12b . 0.84 0.001
O2b . H21b . 0.84 0.001
O2b . H22b . 0.84 0.001
H21b . H22b . 1.4 0.001
O3b . H31b . 0.84 0.001
O3b . H32b . 0.84 0.001
H31b . H32b . 1.4 0.001
O4b . H41b . 0.84 0.001
O4b . H42b . 0.84 0.001
H41b . H42b . 1.4 0.001
O5b . H51b . 0.84 0.001
O5b . H52b . 0.84 0.001
H51b . H52b . 1.4 0.001
O6b . H61b . 0.84 0.001
O6b . H62b . 0.84 0.001
H61b . H62b . 1.4 0.001
O1c . H11c . 0.84 0.001
O1c . H12c . 0.84 0.001
H11c . H12c . 1.4 0.001
O2c . H21c . 0.84 0.001
O2c . H22c . 0.84 0.001
H21c . H22c . 1.4 0.001
O3c . H31c . 0.84 0.001
O3c . H32c . 0.84 0.001
H31c . H32c . 1.4 0.001
O4c . H41c . 0.84 0.001
O4c . H42c . 0.84 0.001
H41c . H42c . 1.4 0.001
O5c . H52c . 0.84 0.001
H51c . H52c . 1.4 0.001
O6c . H61c . 0.84 0.001
O6c . H62c . 0.84 0.001
H61c . H62c . 1.4 0.001
O1g . H11g . 0.84 0.001
O1g . H12g . 0.84 0.001
H11g . H12g . 1.4 0.001
O1h . H11h . 0.84 0.001
O1h . H12h . 0.84 0.001
H11h . H12h . 1.4 0.001
O1i . H11i . 0.84 0.001
O1i . H12i . 0.84 0.001
H11i . H12i . 1.4 0.001
O1j . H12j . 0.84 0.001
H11j . H12j . 1.4 0.001
O1k . H11k . 0.84 0.001
O1k . H12k . 0.84 0.001
H11k . H12k . 1.4 0.001
O1l . H11l . 0.84 0.001
O1l . H12l . 0.84 0.001
H11l . H12l . 1.4 0.001
O1m . H11m . 0.84 0.001
O1m . H12m . 0.84 0.001
H11m . H12m . 1.4 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1a Mg 0.5 0 1 Uani 0.0183(8) 1 1 d . . .
O1a O 0.5501(2) -0.06909(18) 1.09770(16) Uani 0.0224(13) 2 1 d . . .
O2a O 0.4548(2) -0.11186(17) 0.90164(16) Uani 0.0256(13) 2 1 d . . .
O3a O 0.3330(2) -0.05649(19) 0.99118(18) Uani 0.0256(13) 2 1 d . . .
Mg1b Mg 0.71038(9) 0.20930(8) 0.61074(7) Uani 0.0186(5) 2 1 d . . .
O1b O 0.6517(2) 0.2552(2) 0.49300(17) Uani 0.0342(14) 2 1 d . . .
O2b O 0.7321(2) 0.33236(17) 0.67989(17) Uani 0.0263(13) 2 1 d . . .
O3b O 0.7646(2) 0.16761(18) 0.72782(15) Uani 0.0251(13) 2 1 d . . .
O4b O 0.6836(2) 0.08683(17) 0.53895(17) Uani 0.0273(13) 2 1 d . . .
O5b O 0.5373(2) 0.15082(19) 0.59115(17) Uani 0.0235(13) 2 1 d . . .
O6b O 0.88038(19) 0.26701(19) 0.62818(17) Uani 0.0254(13) 2 1 d . . .
Mg1c Mg 0.89496(9) 0.39970(8) 0.22477(7) Uani 0.0177(5) 2 1 d . . .
O1c O 1.0066(2) 0.51264(18) 0.33133(16) Uani 0.0290(13) 2 1 d . . .
O2c O 0.8278(2) 0.47857(19) 0.14907(16) Uani 0.0255(13) 2 1 d . . .
O3c O 0.7933(2) 0.28343(17) 0.11772(17) Uani 0.0312(13) 2 1 d . . .
O4c O 0.9598(2) 0.31651(18) 0.29722(16) Uani 0.0239(13) 2 1 d . . .
O5c O 0.7664(3) 0.3697(2) 0.2644(2) Uani 0.0452(18) 2 1 d . . .
O6c O 1.0192(2) 0.4289(2) 0.1772(2) Uani 0.0377(16) 2 1 d . . .
O11d O 0.82055(20) 0.60577(17) 0.56807(15) Uani 0.0279(12) 2 1 d . . .
O12d O 0.7684(2) 0.46249(18) 0.58551(18) Uani 0.0384(14) 2 1 d . . .
N21d N 0.3481(3) 0.3354(2) 0.51513(19) Uani 0.0214(15) 2 1 d . . .
C1d C 0.6187(3) 0.5171(2) 0.5296(2) Uani 0.0162(16) 2 1 d . . .
C2d C 0.4226(3) 0.4176(2) 0.5081(2) Uani 0.0192(16) 2 1 d . . .
C3d C 0.5403(3) 0.4370(2) 0.5353(2) Uani 0.0200(17) 2 1 d . . .
C11d C 0.7446(3) 0.5300(3) 0.5636(2) Uani 0.0208(17) 2 1 d . . .
C21d C 0.3767(3) 0.2889(2) 0.5834(2) Uani 0.0181(16) 2 1 d . . .
C22d C 0.2991(3) 0.1972(2) 0.5684(2) Uani 0.0245(18) 2 1 d . . .
C23d C 0.3187(3) 0.1500(3) 0.6351(2) Uani 0.031(2) 2 1 d . . .
C24d C 0.4159(3) 0.1912(3) 0.7178(2) Uani 0.031(2) 2 1 d . . .
C25d C 0.4935(3) 0.2809(3) 0.7330(2) Uani 0.0285(19) 2 1 d . . .
C26d C 0.4740(3) 0.3300(3) 0.6668(2) Uani 0.0251(18) 2 1 d . . .
H3d H 0.568348 0.393007 0.559074 Uiso 0.024 2 1 d . . .
H21d H 0.275(3) 0.320(3) 0.486(2) Uiso 0.038(12) 2 1 d . . .
H22d H 0.232471 0.167258 0.511629 Uiso 0.0294 2 1 d . . .
H23d H 0.264533 0.088339 0.624026 Uiso 0.0367 2 1 d . . .
H24d H 0.429001 0.158259 0.763412 Uiso 0.0375 2 1 d . . .
H25d H 0.561139 0.309547 0.789341 Uiso 0.0342 2 1 d . . .
H26d H 0.527712 0.392043 0.678754 Uiso 0.0301 2 1 d . . .
O11e O 0.63548(19) 0.39453(16) 0.98505(15) Uani 0.0241(12) 2 1 d . . .
O12e O 0.57542(19) 0.25000(16) 1.00013(15) Uani 0.0248(12) 2 1 d . . .
O41e O -0.00972(19) 0.19139(16) 0.82196(15) Uani 0.0235(12) 2 1 d . . .
O42e O 0.04856(19) 0.33693(16) 0.80904(14) Uani 0.0209(11) 2 1 d . . .
N21e N 0.4714(3) 0.4550(2) 0.88977(19) Uani 0.0203(14) 2 1 d . . .
N51e N 0.1545(3) 0.1348(2) 0.92200(19) Uani 0.0209(15) 2 1 d . . .
C1e C 0.4314(3) 0.3092(2) 0.9388(2) Uani 0.0169(16) 2 1 d . . .
C2e C 0.3947(3) 0.3737(2) 0.8968(2) Uani 0.0157(15) 2 1 d . . .
C3e C 0.2758(3) 0.3556(2) 0.8643(2) Uani 0.0168(16) 2 1 d . . .
C4e C 0.1948(3) 0.2792(2) 0.8715(2) Uani 0.0152(15) 2 1 d . . .
C5e C 0.2317(3) 0.2142(2) 0.9138(2) Uani 0.0169(16) 2 1 d . . .
C6e C 0.3494(3) 0.2314(2) 0.9452(2) Uani 0.0167(16) 2 1 d . . .
C11e C 0.5559(3) 0.3194(2) 0.9771(2) Uani 0.0172(16) 2 1 d . . .
C41e C 0.0687(3) 0.2672(2) 0.8319(2) Uani 0.0164(16) 2 1 d . . .
C21e C 0.4454(3) 0.4995(2) 0.8202(2) Uani 0.0164(16) 2 1 d . . .
C22e C 0.5148(3) 0.5932(2) 0.8358(2) Uani 0.0217(17) 2 1 d . . .
C23e C 0.4986(3) 0.6372(3) 0.7662(2) Uani 0.0253(18) 2 1 d . . .
C24e C 0.4113(3) 0.5901(3) 0.6803(2) Uani 0.0267(19) 2 1 d . . .
C25e C 0.3407(3) 0.4979(3) 0.6649(2) Uani 0.0258(18) 2 1 d . . .
C26e C 0.3575(3) 0.4526(2) 0.7339(2) Uani 0.0218(17) 2 1 d . . .
C51e C 0.1810(3) 0.0906(2) 0.9927(2) Uani 0.0172(16) 2 1 d . . .
C52e C 0.2756(3) 0.1356(3) 1.0770(2) Uani 0.0250(18) 2 1 d . . .
C53e C 0.2955(3) 0.0912(3) 1.1459(2) Uani 0.0280(19) 2 1 d . . .
C54e C 0.2220(3) 0.0008(3) 1.1334(2) Uani 0.030(2) 2 1 d . . .
C55e C 0.1275(3) -0.0451(3) 1.0497(2) Uani 0.029(2) 2 1 d . . .
C56e C 0.1076(3) -0.0009(2) 0.9798(2) Uani 0.0246(18) 2 1 d . . .
H3e H 0.249611 0.398375 0.835614 Uiso 0.0201 2 1 d . . .
H6e H 0.375229 0.187804 0.972356 Uiso 0.02 2 1 d . . .
H21e H 0.539(3) 0.468(2) 0.922(2) Uiso 0.010(9) 2 1 d . . .
H22e H 0.573837 0.627053 0.894831 Uiso 0.0261 2 1 d . . .
H23e H 0.548032 0.700572 0.777621 Uiso 0.0304 2 1 d . . .
H24e H 0.400047 0.620495 0.632659 Uiso 0.032 2 1 d . . .
H25e H 0.279834 0.464946 0.606166 Uiso 0.0309 2 1 d . . .
H26e H 0.308318 0.389128 0.721971 Uiso 0.0262 2 1 d . . .
H51e H 0.084(3) 0.120(3) 0.891(2) Uiso 0.034(12) 2 1 d . . .
H52e H 0.327321 0.197964 1.087419 Uiso 0.03 2 1 d . . .
H53e H 0.360987 0.12337 1.20284 Uiso 0.0336 2 1 d . . .
H54e H 0.235943 -0.02936 1.181212 Uiso 0.0361 2 1 d . . .
H55e H 0.075738 -0.107296 1.039985 Uiso 0.0352 2 1 d . . .
H56e H 0.043172 -0.033665 0.922557 Uiso 0.0295 2 1 d . . .
O11f O 0.42731(19) 0.21867(17) 0.38433(15) Uani 0.0269(12) 2 1 d . . .
O12f O 0.37975(19) 0.08077(16) 0.41478(15) Uani 0.0240(12) 2 1 d . . .
O41f O -0.21893(19) -0.00043(17) 0.21802(15) Uani 0.0261(12) 2 1 d . . .
O42f O -0.16571(19) 0.13435(16) 0.18247(16) Uani 0.0267(12) 2 1 d . . .
N21f N 0.2569(3) 0.2666(2) 0.2776(2) Uani 0.0222(15) 2 1 d . . .
N51f N -0.0510(3) -0.0579(2) 0.31103(19) Uani 0.0212(14) 2 1 d . . .
C1f C 0.2245(3) 0.1247(2) 0.3337(2) Uani 0.0165(16) 2 1 d . . .
C2f C 0.1830(3) 0.1855(2) 0.2862(2) Uani 0.0171(16) 2 1 d . . .
C3f C 0.0630(3) 0.1621(2) 0.2500(2) Uani 0.0162(15) 2 1 d . . .
C4f C -0.0158(3) 0.0845(2) 0.2583(2) Uani 0.0152(15) 2 1 d . . .
C5f C 0.0248(3) 0.0230(2) 0.3041(2) Uani 0.0165(16) 2 1 d . . .
C6f C 0.1445(3) 0.0452(2) 0.3390(2) Uani 0.0186(16) 2 1 d . . .
C11f C 0.3516(3) 0.1431(2) 0.3795(2) Uani 0.0189(17) 2 1 d . . .
C41f C -0.1420(3) 0.0711(2) 0.2170(2) Uani 0.0185(16) 2 1 d . . .
C21f C 0.2251(3) 0.3129(2) 0.2097(2) Uani 0.0175(16) 2 1 d . . .
C22f C 0.2845(3) 0.4087(2) 0.2289(2) Uani 0.0231(17) 2 1 d . . .
C23f C 0.2607(3) 0.4558(3) 0.1610(2) Uani 0.0274(19) 2 1 d . . .
C24f C 0.1761(3) 0.4086(3) 0.0748(2) Uani 0.0267(19) 2 1 d . . .
C25f C 0.1155(3) 0.3135(3) 0.0553(2) Uani 0.0281(19) 2 1 d . . .
C26f C 0.1402(3) 0.2664(2) 0.1218(2) Uani 0.0225(17) 2 1 d . . .
C51f C -0.0260(3) -0.1031(2) 0.3801(2) Uani 0.0186(17) 2 1 d . . .
C52f C 0.0633(3) -0.0584(3) 0.4669(2) Uani 0.0316(19) 2 1 d . . .
C53f C 0.0789(3) -0.1051(3) 0.5341(2) Uani 0.034(2) 2 1 d . . .
C54f C 0.0067(3) -0.1967(3) 0.5174(2) Uani 0.030(2) 2 1 d . . .
C55f C -0.0816(3) -0.2417(3) 0.4314(2) Uani 0.0299(19) 2 1 d . . .
C56f C -0.0978(3) -0.1960(2) 0.3634(2) Uani 0.0229(17) 2 1 d . . .
H3f H 0.033747 0.201778 0.217842 Uiso 0.0195 2 1 d . . .
H6f H 0.17286 0.003582 0.368159 Uiso 0.0223 2 1 d . . .
H21f H 0.327(3) 0.287(3) 0.313(2) Uiso 0.035(12) 2 1 d . . .
H22f H 0.341561 0.44224 0.288579 Uiso 0.0277 2 1 d . . .
H23f H 0.303391 0.520824 0.17458 Uiso 0.0329 2 1 d . . .
H24f H 0.159312 0.440929 0.029019 Uiso 0.0321 2 1 d . . .
H25f H 0.056692 0.280552 -0.004091 Uiso 0.0337 2 1 d . . .
H26f H 0.098508 0.201078 0.107313 Uiso 0.027 2 1 d . . .
H51f H -0.121(3) -0.073(2) 0.275(2) Uiso 0.029(11) 2 1 d . . .
H52f H 0.113955 0.004837 0.479879 Uiso 0.0379 2 1 d . . .
H53f H 0.140347 -0.073458 0.592907 Uiso 0.041 2 1 d . . .
H54f H 0.017409 -0.228265 0.56418 Uiso 0.0354 2 1 d . . .
H55f H -0.131715 -0.305085 0.41884 Uiso 0.0359 2 1 d . . .
H56f H -0.158767 -0.228317 0.304575 Uiso 0.0275 2 1 d . . .
O1g O 0.5203(2) 0.0242(2) 0.35683(18) Uani 0.0302(14) 2 1 d . . .
O1h O 0.8169(3) 0.3582(2) 0.96763(19) Uani 0.0415(17) 2 1 d . . .
O1i O 0.6616(3) 0.10555(19) 0.27474(18) Uani 0.0349(15) 2 1 d . . .
O1j O 0.7836(2) 0.2813(2) 0.39862(19) Uani 0.0388(15) 2 1 d . . .
O1k O 0.9853(3) 0.58111(19) 0.49029(17) Uani 0.0362(14) 2 1 d . . .
O1l O 0.6826(3) 0.1760(3) 0.8535(2) Uani 0.052(2) 2 1 d . . .
O1m O 0.9074(2) 0.40157(18) 0.85087(17) Uani 0.0272(13) 2 1 d . . .
H11a H 0.519(3) -0.1265(5) 1.076(2) Uiso 0.052(14) 2 1 d . . .
H12a H 0.6225(10) -0.049(2) 1.130(2) Uiso 0.061(15) 2 1 d . . .
H21a H 0.439(4) -0.1634(11) 0.915(2) Uiso 0.081(18) 2 1 d . . .
H22a H 0.421(3) -0.116(2) 0.8462(5) Uiso 0.055(14) 2 1 d . . .
H31a H 0.315(3) -0.0237(19) 1.0196(17) Uiso 0.028(11) 2 1 d . . .
H32a H 0.282(2) -0.082(3) 0.9376(10) Uiso 0.09(2) 2 1 d . . .
H11b H 0.5833(18) 0.237(4) 0.452(3) Uiso 0.132(18) 2 1 d . . .
H12b H 0.678(5) 0.3131(5) 0.509(4) Uiso 0.132(18) 2 1 d . . .
H21b H 0.775(3) 0.347(2) 0.7357(4) Uiso 0.049(14) 2 1 d . . .
H22b H 0.744(4) 0.3772(15) 0.656(2) Uiso 0.086(19) 2 1 d . . .
H31b H 0.735(2) 0.167(3) 0.7634(15) Uiso 0.047(13) 2 1 d . . .
H32b H 0.8352(11) 0.176(3) 0.7539(17) Uiso 0.062(16) 2 1 d . . .
H41b H 0.644(3) 0.072(2) 0.4827(3) Uiso 0.063(16) 2 1 d . . .
H42b H 0.673(4) 0.0412(15) 0.562(2) Uiso 0.073(17) 2 1 d . . .
H51b H 0.511(3) 0.180(3) 0.615(2) Uiso 0.066(16) 2 1 d . . .
H52b H 0.492(3) 0.124(3) 0.5367(8) Uiso 0.075(18) 2 1 d . . .
H61b H 0.9302(19) 0.298(2) 0.6806(9) Uiso 0.038(12) 2 1 d . . .
H62b H 0.907(2) 0.240(2) 0.6019(18) Uiso 0.050(14) 2 1 d . . .
H11c H 1.0761(13) 0.519(3) 0.359(2) Uiso 0.069(17) 2 1 d . . .
H12c H 0.983(3) 0.533(3) 0.3650(19) Uiso 0.081(18) 2 1 d . . .
H21c H 0.7656(18) 0.453(2) 0.1008(13) Uiso 0.051(14) 2 1 d . . .
H22c H 0.862(3) 0.5358(6) 0.156(2) Uiso 0.075(18) 2 1 d . . .
H31c H 0.7236(10) 0.273(2) 0.084(2) Uiso 0.048(13) 2 1 d . . .
H32c H 0.801(3) 0.2363(14) 0.134(3) Uiso 0.072(17) 2 1 d . . .
H41c H 1.0302(9) 0.3410(19) 0.3360(18) Uiso 0.047(13) 2 1 d . . .
H42c H 0.938(3) 0.2608(8) 0.273(2) Uiso 0.051(14) 2 1 d . . .
H51c H 0.766(3) 0.340(2) 0.303(2) Uiso 0.036(12) 2 1 d . . .
H52c H 0.720(3) 0.395(3) 0.254(3) Uiso 0.080(18) 2 1 d . . .
H61c H 1.066(3) 0.404(2) 0.186(3) Uiso 0.071(17) 2 1 d . . .
H62c H 1.042(3) 0.4801(16) 0.165(3) Uiso 0.078(18) 2 1 d . . .
H11g H 0.484(3) 0.050(2) 0.372(3) Uiso 0.061(15) 2 1 d . . .
H12g H 0.490(3) -0.0335(4) 0.349(3) Uiso 0.09(2) 2 1 d . . .
H11h H 0.765(3) 0.374(3) 0.968(3) Uiso 0.080(18) 2 1 d . . .
H12h H 0.856(4) 0.349(4) 1.0169(16) Uiso 0.10(2) 2 1 d . . .
H11i H 0.612(3) 0.072(3) 0.289(3) Uiso 0.082(19) 2 1 d . . .
H12i H 0.693(5) 0.077(3) 0.256(5) Uiso 0.19(4) 2 1 d . . .
H11j H 0.757(5) 0.225(4) 0.357(3) Uiso 0.13(3) 2 1 d . . .
H12j H 0.740(5) 0.268(4) 0.424(4) Uiso 0.20(4) 2 1 d . . .
H11k H 0.935(4) 0.576(5) 0.509(4) Uiso 0.19(4) 2 1 d . . .
H12k H 1.052(2) 0.620(4) 0.527(3) Uiso 0.2 2 1 d . . .
H11l H 0.655(4) 0.136(2) 0.877(3) Uiso 0.09(2) 2 1 d . . .
H12l H 0.727(6) 0.2280(19) 0.890(3) Uiso 0.20(4) 2 1 d . . .
H11m H 0.947(3) 0.374(3) 0.843(3) Uiso 0.070(17) 2 1 d . . .
H12m H 0.890(4) 0.389(3) 0.893(2) Uiso 0.068(17) 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1a O1a . . 2.061(3) ?
Mg1a O1a . 2_657 2.061(3) ?
Mg1a O2a . . 2.059(3) ?
Mg1a O2a . 2_657 2.059(3) ?
Mg1a O3a . . 2.078(3) ?
Mg1a O3a . 2_657 2.078(3) ?
O1a H11a . . 0.840(9) ?
O1a H12a . . 0.840(13) ?
O2a H21a . . 0.84(2) ?
O2a H22a . . 0.840(11) ?
O3a H31a . . 0.84(4) ?
O3a H32a . . 0.840(15) ?
Mg1b O1b . . 2.102(3) ?
Mg1b O2b . . 2.058(3) ?
Mg1b O3b . . 2.049(3) ?
Mg1b O4b . . 2.042(3) ?
Mg1b O5b . . 2.091(3) ?
Mg1b O6b . . 2.064(3) ?
O1b H11b . . 0.84(2) ?
O2b H21b . . 0.840(9) ?
O2b H22b . . 0.84(3) ?
O3b H31b . . 0.84(3) ?
O3b H32b . . 0.840(19) ?
O4b H41b . . 0.840(7) ?
O4b H42b . . 0.84(3) ?
O5b H51b . . 0.84(5) ?
O5b H52b . . 0.840(14) ?
O6b H61b . . 0.840(14) ?
O6b H62b . . 0.84(4) ?
Mg1c O1c . . 2.047(3) ?
Mg1c O2c . . 2.033(3) ?
Mg1c O3c . . 2.073(3) ?
Mg1c O4c . . 2.051(3) ?
Mg1c O5c . . 2.031(4) ?
Mg1c O6c . . 2.071(4) ?
O1c H11c . . 0.84(2) ?
O1c H12c . . 0.84(5) ?
O2c H21c . . 0.840(16) ?
O2c H22c . . 0.840(11) ?
O3c H31c . . 0.840(15) ?
O4c H41c . . 0.840(12) ?
O4c H42c . . 0.840(16) ?
O5c H51c . . 0.84(4) ?
O5c H52c . . 0.84(5) ?
O6c H61c . . 0.84(4) ?
O6c H62c . . 0.84(3) ?
O11d C11d . . 1.260(4) ?
O12d C11d . . 1.265(5) ?
N21d C2d . . 1.395(5) ?
N21d C21d . . 1.406(5) ?
N21d H21d . . 0.85(4) ?
C1d C2d . 2_666 1.420(6) ?
C1d C3d . . 1.389(5) ?
C1d C11d . . 1.512(6) ?
C2d C3d . . 1.394(5) ?
C3d H3d . . 0.95 ?
C21d C22d . . 1.405(5) ?
C21d C26d . . 1.389(4) ?
C22d C23d . . 1.380(6) ?
C22d H22d . . 0.95 ?
C23d C24d . . 1.382(4) ?
C23d H23d . . 0.95 ?
C24d C25d . . 1.380(5) ?
C24d H24d . . 0.95 ?
C25d C26d . . 1.395(6) ?
C25d H25d . . 0.95 ?
C26d H26d . . 0.95 ?
O11e C11e . . 1.259(4) ?
O12e C11e . . 1.274(5) ?
O41e C41e . . 1.248(4) ?
O42e C41e . . 1.283(5) ?
N21e C2e . . 1.401(5) ?
N21e C21e . . 1.395(5) ?
N21e H21e . . 0.80(3) ?
N51e C5e . . 1.393(5) ?
N51e C51e . . 1.407(5) ?
N51e H51e . . 0.82(4) ?
C1e C2e . . 1.409(5) ?
C1e C6e . . 1.393(5) ?
C1e C11e . . 1.504(5) ?
C2e C3e . . 1.403(5) ?
C3e C4e . . 1.381(5) ?
C3e H3e . . 0.95 ?
C4e C5e . . 1.418(5) ?
C4e C41e . . 1.514(5) ?
C5e C6e . . 1.394(5) ?
C6e H6e . . 0.95 ?
C21e C22e . . 1.397(5) ?
C21e C26e . . 1.386(4) ?
C22e C23e . . 1.385(6) ?
C22e H22e . . 0.95 ?
C23e C24e . . 1.381(4) ?
C23e H23e . . 0.95 ?
C24e C25e . . 1.382(5) ?
C24e H24e . . 0.95 ?
C25e C26e . . 1.389(5) ?
C25e H25e . . 0.95 ?
C26e H26e . . 0.95 ?
C51e C52e . . 1.390(4) ?
C51e C56e . . 1.392(5) ?
C52e C53e . . 1.379(6) ?
C52e H52e . . 0.95 ?
C53e C54e . . 1.380(5) ?
C53e H53e . . 0.95 ?
C54e C55e . . 1.386(4) ?
C54e H54e . . 0.95 ?
C55e C56e . . 1.391(6) ?
C55e H55e . . 0.95 ?
C56e H56e . . 0.95 ?
O11f C11f . . 1.254(4) ?
O12f C11f . . 1.285(5) ?
O41f C41f . . 1.258(4) ?
O42f C41f . . 1.271(5) ?
N21f C2f . . 1.391(5) ?
N21f C21f . . 1.405(5) ?
N21f H21f . . 0.82(3) ?
N51f C5f . . 1.390(5) ?
N51f C51f . . 1.395(5) ?
N51f H51f . . 0.84(4) ?
C1f C2f . . 1.423(5) ?
C1f C6f . . 1.391(5) ?
C1f C11f . . 1.500(5) ?
C2f C3f . . 1.396(5) ?
C3f C4f . . 1.385(5) ?
C3f H3f . . 0.95 ?
C4f C5f . . 1.415(5) ?
C4f C41f . . 1.509(5) ?
C5f C6f . . 1.397(5) ?
C6f H6f . . 0.95 ?
C21f C22f . . 1.394(5) ?
C21f C26f . . 1.394(4) ?
C22f C23f . . 1.399(6) ?
C22f H22f . . 0.95 ?
C23f C24f . . 1.376(4) ?
C23f H23f . . 0.95 ?
C24f C25f . . 1.385(5) ?
C24f H24f . . 0.95 ?
C25f C26f . . 1.384(6) ?
C25f H25f . . 0.95 ?
C26f H26f . . 0.95 ?
C51f C52f . . 1.392(4) ?
C51f C56f . . 1.392(5) ?
C52f C53f . . 1.379(6) ?
C52f H52f . . 0.95 ?
C53f C54f . . 1.376(5) ?
C53f H53f . . 0.95 ?
C54f C55f . . 1.381(4) ?
C54f H54f . . 0.95 ?
C55f C56f . . 1.379(6) ?
C55f H55f . . 0.95 ?
C56f H56f . . 0.95 ?
O1g H11g . . 0.84(5) ?
O1g H12g . . 0.840(10) ?
O1h H11h . . 0.84(5) ?
O1h H12h . . 0.84(4) ?
O1i H11i . . 0.84(5) ?
O1i H12i . . 0.84(8) ?
O1j H12j . . 0.84(8) ?
O1k H12k . . 0.84(3) ?
O1l H12l . . 0.84(3) ?
O1m H11m . . 0.84(5) ?
O1m H12m . . 0.84(4) ?
H12b O1b . . 0.840(11) ?
H32c O3c . . 0.84(3) ?
H11j O1j . . 0.94(6) ?
H11k O1k . . 0.84(7) ?
H11l O1l . . 0.84(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1a Mg1a O1a . . 2_657 180.0(5) ?
O1a Mg1a O2a . . . 90.46(11) ?
O1a Mg1a O2a . . 2_657 89.54(11) ?
O1a Mg1a O3a . . . 88.24(12) ?
O1a Mg1a O3a . . 2_657 91.76(12) ?
O1a Mg1a O2a 2_657 . . 89.54(11) ?
O1a Mg1a O2a 2_657 . 2_657 90.46(11) ?
O1a Mg1a O3a 2_657 . . 91.76(12) ?
O1a Mg1a O3a 2_657 . 2_657 88.24(12) ?
O2a Mg1a O2a . . 2_657 180.0(5) ?
O2a Mg1a O3a . . . 90.00(11) ?
O2a Mg1a O3a . . 2_657 90.00(11) ?
O2a Mg1a O3a 2_657 . . 90.00(11) ?
O2a Mg1a O3a 2_657 . 2_657 90.00(11) ?
O3a Mg1a O3a . . 2_657 180.0(5) ?
Mg1a O1a H11a . . . 111(2) ?
Mg1a O1a H12a . . . 115(2) ?
H11a O1a H12a . . . 113(3) ?
Mg1a O2a H21a . . . 116(3) ?
Mg1a O2a H22a . . . 124(3) ?
H21a O2a H22a . . . 113(3) ?
Mg1a O3a H31a . . . 117.9(18) ?
Mg1a O3a H32a . . . 111(2) ?
H31a O3a H32a . . . 113(4) ?
O1b Mg1b O2b . . . 87.18(13) ?
O1b Mg1b O3b . . . 177.55(16) ?
O1b Mg1b O4b . . . 91.43(13) ?
O1b Mg1b O5b . . . 88.13(12) ?
O1b Mg1b O6b . . . 91.12(12) ?
O2b Mg1b O3b . . . 90.73(12) ?
O2b Mg1b O4b . . . 178.10(12) ?
O2b Mg1b O5b . . . 89.34(13) ?
O2b Mg1b O6b . . . 90.91(12) ?
O3b Mg1b O4b . . . 90.62(13) ?
O3b Mg1b O5b . . . 90.56(12) ?
O3b Mg1b O6b . . . 90.20(12) ?
O4b Mg1b O5b . . . 89.31(12) ?
O4b Mg1b O6b . . . 90.41(13) ?
O5b Mg1b O6b . . . 179.19(12) ?
Mg1b O1b H11b . . . 129(4) ?
Mg1b O2b H21b . . . 116(3) ?
Mg1b O2b H22b . . . 116(3) ?
H21b O2b H22b . . . 113(3) ?
Mg1b O3b H31b . . . 123(3) ?
Mg1b O3b H32b . . . 117(2) ?
H31b O3b H32b . . . 113(3) ?
Mg1b O4b H41b . . . 119(3) ?
Mg1b O4b H42b . . . 117(3) ?
H41b O4b H42b . . . 113(3) ?
Mg1b O5b H51b . . . 122(2) ?
Mg1b O5b H52b . . . 110(2) ?
H51b O5b H52b . . . 113(4) ?
Mg1b O6b H61b . . . 114.6(18) ?
Mg1b O6b H62b . . . 123.1(17) ?
H61b O6b H62b . . . 113(3) ?
O1c Mg1c O2c . . . 91.08(12) ?
O1c Mg1c O3c . . . 175.48(16) ?
O1c Mg1c O4c . . . 90.84(11) ?
O1c Mg1c O5c . . . 92.74(14) ?
O1c Mg1c O6c . . . 89.53(13) ?
O2c Mg1c O3c . . . 91.60(11) ?
O2c Mg1c O4c . . . 178.03(11) ?
O2c Mg1c O5c . . . 89.34(15) ?
O2c Mg1c O6c . . . 88.45(15) ?
O3c Mg1c O4c . . . 86.45(11) ?
O3c Mg1c O5c . . . 90.93(13) ?
O3c Mg1c O6c . . . 86.90(13) ?
O4c Mg1c O5c . . . 90.95(15) ?
O4c Mg1c O6c . . . 91.18(15) ?
O5c Mg1c O6c . . . 176.86(13) ?
Mg1c O1c H11c . . . 117(3) ?
Mg1c O1c H12c . . . 121(2) ?
H11c O1c H12c . . . 113(3) ?
Mg1c O2c H21c . . . 120(2) ?
Mg1c O2c H22c . . . 126(2) ?
H21c O2c H22c . . . 113(3) ?
Mg1c O3c H31c . . . 120(2) ?
Mg1c O4c H41c . . . 117(2) ?
Mg1c O4c H42c . . . 120(2) ?
H41c O4c H42c . . . 113(3) ?
Mg1c O5c H51c . . . 121(3) ?
Mg1c O5c H52c . . . 125(4) ?
H51c O5c H52c . . . 113(5) ?
Mg1c O6c H61c . . . 125(3) ?
Mg1c O6c H62c . . . 119(4) ?
H61c O6c H62c . . . 113(4) ?
C2d N21d C21d . . . 126.9(3) ?
C2d N21d H21d . . . 117(3) ?
C21d N21d H21d . . . 113(3) ?
C2d C1d C3d 2_666 . . 118.9(3) ?
C2d C1d C11d 2_666 . . 123.2(3) ?
C3d C1d C11d . . . 117.9(3) ?
N21d C2d C1d . . 2_666 121.8(3) ?
N21d C2d C3d . . . 120.7(4) ?
C1d C2d C3d 2_666 . . 117.5(3) ?
C1d C3d C2d . . . 123.6(4) ?
C1d C3d H3d . . . 118.2 ?
C2d C3d H3d . . . 118.2 ?
O11d C11d O12d . . . 122.9(4) ?
O11d C11d C1d . . . 119.6(4) ?
O12d C11d C1d . . . 117.5(3) ?
N21d C21d C22d . . . 118.1(2) ?
N21d C21d C26d . . . 123.7(3) ?
C22d C21d C26d . . . 118.0(3) ?
C21d C22d C23d . . . 120.7(3) ?
C21d C22d H22d . . . 119.64 ?
C23d C22d H22d . . . 119.64 ?
C22d C23d C24d . . . 121.0(3) ?
C22d C23d H23d . . . 119.52 ?
C24d C23d H23d . . . 119.52 ?
C23d C24d C25d . . . 118.9(4) ?
C23d C24d H24d . . . 120.57 ?
C25d C24d H24d . . . 120.57 ?
C24d C25d C26d . . . 120.9(3) ?
C24d C25d H25d . . . 119.56 ?
C26d C25d H25d . . . 119.56 ?
C21d C26d C25d . . . 120.5(3) ?
C21d C26d H26d . . . 119.74 ?
C25d C26d H26d . . . 119.74 ?
C2e N21e C21e . . . 126.5(3) ?
C2e N21e H21e . . . 113(2) ?
C21e N21e H21e . . . 118(3) ?
C5e N51e C51e . . . 126.2(3) ?
C5e N51e H51e . . . 117(3) ?
C51e N51e H51e . . . 114(3) ?
C2e C1e C6e . . . 119.2(3) ?
C2e C1e C11e . . . 123.1(3) ?
C6e C1e C11e . . . 117.6(3) ?
N21e C2e C1e . . . 123.2(3) ?
N21e C2e C3e . . . 119.7(3) ?
C1e C2e C3e . . . 117.1(3) ?
C2e C3e C4e . . . 123.7(3) ?
C2e C3e H3e . . . 118.14 ?
C4e C3e H3e . . . 118.14 ?
C3e C4e C5e . . . 119.2(3) ?
C3e C4e C41e . . . 118.3(3) ?
C5e C4e C41e . . . 122.5(3) ?
N51e C5e C4e . . . 122.3(3) ?
N51e C5e C6e . . . 120.5(3) ?
C4e C5e C6e . . . 117.2(3) ?
C1e C6e C5e . . . 123.5(3) ?
C1e C6e H6e . . . 118.23 ?
C5e C6e H6e . . . 118.23 ?
O11e C11e O12e . . . 123.0(3) ?
O11e C11e C1e . . . 119.6(3) ?
O12e C11e C1e . . . 117.3(3) ?
O41e C41e O42e . . . 123.4(3) ?
O41e C41e C4e . . . 119.7(4) ?
O42e C41e C4e . . . 116.9(3) ?
N21e C21e C22e . . . 119.2(2) ?
N21e C21e C26e . . . 122.4(3) ?
C22e C21e C26e . . . 118.3(3) ?
C21e C22e C23e . . . 120.8(3) ?
C21e C22e H22e . . . 119.62 ?
C23e C22e H22e . . . 119.62 ?
C22e C23e C24e . . . 120.7(3) ?
C22e C23e H23e . . . 119.66 ?
C24e C23e H23e . . . 119.66 ?
C23e C24e C25e . . . 118.8(4) ?
C23e C24e H24e . . . 120.59 ?
C25e C24e H24e . . . 120.59 ?
C24e C25e C26e . . . 120.9(3) ?
C24e C25e H25e . . . 119.53 ?
C26e C25e H25e . . . 119.53 ?
C21e C26e C25e . . . 120.5(3) ?
C21e C26e H26e . . . 119.75 ?
C25e C26e H26e . . . 119.75 ?
N51e C51e C52e . . . 122.8(3) ?
N51e C51e C56e . . . 119.3(2) ?
C52e C51e C56e . . . 117.8(3) ?
C51e C52e C53e . . . 121.1(3) ?
C51e C52e H52e . . . 119.45 ?
C53e C52e H52e . . . 119.45 ?
C52e C53e C54e . . . 121.1(3) ?
C52e C53e H53e . . . 119.45 ?
C54e C53e H53e . . . 119.45 ?
C53e C54e C55e . . . 118.5(4) ?
C53e C54e H54e . . . 120.73 ?
C55e C54e H54e . . . 120.73 ?
C54e C55e C56e . . . 120.6(3) ?
C54e C55e H55e . . . 119.71 ?
C56e C55e H55e . . . 119.71 ?
C51e C56e C55e . . . 120.9(3) ?
C51e C56e H56e . . . 119.55 ?
C55e C56e H56e . . . 119.55 ?
C2f N21f C21f . . . 126.2(3) ?
C2f N21f H21f . . . 117(3) ?
C21f N21f H21f . . . 116(3) ?
C5f N51f C51f . . . 127.2(3) ?
C5f N51f H51f . . . 113(3) ?
C51f N51f H51f . . . 118(3) ?
C2f C1f C6f . . . 119.0(3) ?
C2f C1f C11f . . . 122.9(3) ?
C6f C1f C11f . . . 118.1(3) ?
N21f C2f C1f . . . 122.8(3) ?
N21f C2f C3f . . . 120.2(3) ?
C1f C2f C3f . . . 117.0(3) ?
C2f C3f C4f . . . 123.8(3) ?
C2f C3f H3f . . . 118.1 ?
C4f C3f H3f . . . 118.1 ?
C3f C4f C5f . . . 119.4(3) ?
C3f C4f C41f . . . 116.8(3) ?
C5f C4f C41f . . . 123.7(3) ?
N51f C5f C4f . . . 121.9(3) ?
N51f C5f C6f . . . 121.1(3) ?
C4f C5f C6f . . . 117.0(3) ?
C1f C6f C5f . . . 123.7(4) ?
C1f C6f H6f . . . 118.13 ?
C5f C6f H6f . . . 118.13 ?
O11f C11f O12f . . . 121.8(3) ?
O11f C11f C1f . . . 119.9(4) ?
O12f C11f C1f . . . 118.3(3) ?
O41f C41f O42f . . . 122.6(3) ?
O41f C41f C4f . . . 120.0(3) ?
O42f C41f C4f . . . 117.4(3) ?
N21f C21f C22f . . . 119.3(2) ?
N21f C21f C26f . . . 122.6(3) ?
C22f C21f C26f . . . 118.0(3) ?
C21f C22f C23f . . . 120.5(3) ?
C21f C22f H22f . . . 119.73 ?
C23f C22f H22f . . . 119.73 ?
C22f C23f C24f . . . 120.5(3) ?
C22f C23f H23f . . . 119.74 ?
C24f C23f H23f . . . 119.73 ?
C23f C24f C25f . . . 119.4(4) ?
C23f C24f H24f . . . 120.32 ?
C25f C24f H24f . . . 120.32 ?
C24f C25f C26f . . . 120.3(3) ?
C24f C25f H25f . . . 119.83 ?
C26f C25f H25f . . . 119.83 ?
C21f C26f C25f . . . 121.2(3) ?
C21f C26f H26f . . . 119.4 ?
C25f C26f H26f . . . 119.4 ?
N51f C51f C52f . . . 123.2(3) ?
N51f C51f C56f . . . 118.7(3) ?
C52f C51f C56f . . . 118.0(3) ?
C51f C52f C53f . . . 120.7(3) ?
C51f C52f H52f . . . 119.65 ?
C53f C52f H52f . . . 119.65 ?
C52f C53f C54f . . . 121.0(3) ?
C52f C53f H53f . . . 119.49 ?
C54f C53f H53f . . . 119.49 ?
C53f C54f C55f . . . 118.7(4) ?
C53f C54f H54f . . . 120.66 ?
C55f C54f H54f . . . 120.66 ?
C54f C55f C56f . . . 120.9(3) ?
C54f C55f H55f . . . 119.56 ?
C56f C55f H55f . . . 119.56 ?
C51f C56f C55f . . . 120.7(3) ?
C51f C56f H56f . . . 119.64 ?
C55f C56f H56f . . . 119.64 ?
H11g O1g H12g . . . 113(4) ?
H11h O1h H12h . . . 113(5) ?
H11i O1i H12i . . . 113(5) ?
H11m O1m H12m . . . 113(5) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C3d H3d O12d . . . 0.95 2.40 2.753(5) 101.74 ?
N21d H21d O11d . . 2_666 0.85(4) 2.06(5) 2.698(5) 132(3) ?
C3e H3e O42e . . . 0.95 2.41 2.762(5) 101.75 ?
C6e H6e O12e . . . 0.95 2.39 2.746(5) 101.75 ?
N21e H21e O11e . . . 0.80(3) 2.09(4) 2.720(4) 136(3) ?
N51e H51e O41e . . . 0.82(4) 2.08(4) 2.702(4) 133(3) ?
C3f H3f O42f . . . 0.95 2.35 2.722(4) 102.79 ?
C6f H6f O12f . . . 0.95 2.41 2.768(4) 102.07 ?
N21f H21f O11f . . . 0.82(3) 2.11(4) 2.708(4) 130(4) ?
N51f H51f O41f . . . 0.84(4) 2.06(4) 2.714(4) 134(3) ?
O1a H11a O12e . . 2_657 0.840(9) 1.922(14) 2.745(3) 166(3) ?
O1a H12a O41f . . 1_656 0.840(13) 1.895(15) 2.729(3) 172(4) ?
O2a H21a O12e . . 2_657 0.84(2) 2.07(3) 2.851(4) 154(3) ?
O2a H22a O1i . . 2_656 0.840(11) 1.940(18) 2.769(4) 169(4) ?
O3a H32a O42f . . 2_556 0.840(15) 1.884(15) 2.724(3) 178(5) ?
O1b H11b O11f . . . 0.84(2) 1.87(3) 2.690(4) 163(5) ?
O1b H12b O12d . . . 0.840(11) 2.25(2) 3.071(4) 166(5) ?
O2b H21b O1m . . . 0.840(9) 1.908(16) 2.719(3) 162(3) ?
O2b H22b O12d . . . 0.84(3) 1.89(3) 2.720(4) 169(4) ?
O3b H31b O1l . . . 0.84(3) 1.92(3) 2.754(6) 174(2) ?
O3b H32b O41e . . 1_655 0.840(19) 1.88(2) 2.718(4) 174(3) ?
O4b H41b O1g . . . 0.840(7) 1.979(13) 2.803(3) 166(4) ?
O4b H42b O12f . . 2_656 0.84(3) 1.95(3) 2.771(4) 166(2) ?
O5b H52b O12f . . . 0.840(14) 1.886(14) 2.716(3) 170(5) ?
O6b H61b O42e . . 1_655 0.840(14) 1.991(14) 2.806(3) 163(3) ?
O1c H11c O12d . . 2_766 0.84(2) 1.85(2) 2.689(4) 176(4) ?
O1c H12c O1k . . . 0.84(5) 2.16(4) 2.951(5) 157(3) ?
O2c H21c O11e . . 1_554 0.840(16) 1.905(16) 2.741(3) 173(3) ?
O2c H22c O42e . . 2_666 0.840(11) 1.862(10) 2.694(4) 171(3) ?
O3c H31c O12e . . 1_554 0.840(15) 1.831(17) 2.668(4) 175(3) ?
O3c H32c O42f . . 1_655 0.84(3) 1.98(3) 2.817(4) 174(3) ?
O4c H41c O11d . . 2_766 0.840(12) 1.859(14) 2.695(3) 173(3) ?
O4c H42c O42f . . 1_655 0.840(16) 2.049(16) 2.850(3) 159(3) ?
O5c H51c O1j . . . 0.84(4) 1.88(4) 2.709(5) 174(3) ?
O6c H62c O1m . . 2_766 0.84(3) 1.84(3) 2.678(4) 173(5) ?
O1g H11g O12f . . . 0.84(5) 2.00(5) 2.822(5) 165(4) ?
O1g H12g O5b . . 2_656 0.840(10) 2.17(3) 2.915(4) 148(5) ?
O1h H11h O11e . . . 0.84(5) 2.02(5) 2.845(5) 169(5) ?
O1h H12h O3c . . 1_556 0.84(4) 2.33(4) 2.934(5) 129(4) ?
O1i H11i O1g . . . 0.84(5) 2.00(5) 2.808(5) 162(4) ?
O1i H12i O41f . . 1_655 0.84(8) 2.21(8) 3.049(5) 176(7) ?
O1j H11j O1i . . . 0.94(6) 1.92(5) 2.835(4) 163(7) ?
O1j H12j O1b . . . 0.84(8) 1.94(8) 2.776(5) 171(6) ?
O1k H11k O11d . . . 0.84(7) 2.30(8) 3.121(5) 164(7) ?
O1k H12k O1j . . 2_766 0.84(3) 2.02(3) 2.855(4) 173(6) ?
O1l H12l O1h . . . 0.84(3) 2.01(3) 2.846(5) 172(6) ?
O1m H11m O42e . . 1_655 0.84(5) 1.94(6) 2.755(5) 165(4) ?
O1m H12m O1h . . . 0.84(4) 1.88(5) 2.704(5) 167(4) ?


# start Validation Reply Form
_vrf_PLAT417_I                   
;
PROBLEM: Short Inter D-H..H-D       H11J   ..  H51C    ..       2.09 Ang.  
RESPONSE: H11J and H51C were located in a difference map.
After adding those hydrogen in the atom list, all parameters were refined 
and a difference Fourier calculation was performed. This latter shows 
no residual density peaks close to O1J and O5C.
;
_vrf_PLAT420_I                   
;
PROBLEM: D-H Without Acceptor O3A -- H31A ... Please Check
RESPONSE: H31A, H51B, H52C, H61C and H62B were located in a difference map.
After adding those hydrogen in the atom list, all parameters were refined 
and a difference Fourier calculation was performed. This latter shows 
no residual density peaks close to O3A, O5B, O5C, O6C and O6B.  
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
