# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_4901
_database_code_depnum_ccdc_archive 'CCDC 2007586'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H N3 O3 Sr'
_chemical_formula_weight         214.69

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9052(5)
_cell_length_b                   7.5570(4)
_cell_length_c                   8.2583(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.533(5)
_cell_angle_gamma                90.00
_cell_volume                     491.80(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.900
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_absorpt_coefficient_mu    10.892
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5256
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         26.37
_reflns_number_total             1002
_reflns_number_gt                941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.4459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1002
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.66629(2) 1.21699(3) 0.68446(2) 0.01068(10) Uani 1 1 d . . .
C1 C 0.6996(3) 0.5985(3) 0.9477(3) 0.0109(4) Uani 1 1 d . . .
C2 C 0.7403(3) 0.8988(3) 0.9807(2) 0.0105(4) Uani 1 1 d . . .
C3 C 0.9124(3) 0.6888(3) 1.1370(3) 0.0115(4) Uani 1 1 d . . .
N1 N 0.6549(3) 0.7673(2) 0.9036(2) 0.0133(4) Uani 1 1 d . . .
N2 N 0.8722(2) 0.8594(2) 1.0918(2) 0.0127(4) Uani 1 1 d . . .
H2 H 0.9322 0.9445 1.1349 0.015 Uiso 1 1 calc R . .
N3 N 0.8218(2) 0.5551(2) 1.0666(2) 0.0124(4) Uani 1 1 d . . .
O1 O 0.6153(2) 0.4730(2) 0.87623(19) 0.0159(3) Uani 1 1 d . . .
O2 O 0.7051(2) 1.0604(2) 0.95459(19) 0.0148(3) Uani 1 1 d . . .
O3 O 1.0315(2) 0.6657(2) 1.24402(19) 0.0165(3) 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
Sr1 O2 2.5224(15) . ?
Sr1 O1 2.5525(16) 1_565 ?
Sr1 O3 2.5728(17) 3_777 ?
Sr1 O2 2.5727(16) 4_585 ?
Sr1 N1 2.613(2) 2_656 ?
Sr1 N3 2.6225(18) 4_575 ?
Sr1 O1 2.9032(17) 2_656 ?
Sr1 O1 2.9227(17) 4_575 ?
Sr1 C1 3.108(2) 4_575 ?
Sr1 C1 3.140(2) 2_656 ?
Sr1 Sr1 4.1592(3) 4_586 ?
Sr1 Sr1 4.1592(3) 4_585 ?
C1 O1 1.277(3) . ?
C1 N1 1.365(3) . ?
C1 N3 1.362(3) . ?
C1 Sr1 3.108(2) 4_576 ?
C1 Sr1 3.140(2) 2_646 ?
C2 O2 1.267(3) . ?
C2 N1 1.335(3) . ?
C2 N2 1.366(3) . ?
C3 O3 1.252(3) . ?
C3 N3 1.343(3) . ?
C3 N2 1.372(3) . ?
N1 Sr1 2.613(2) 2_646 ?
N3 Sr1 2.6225(18) 4_576 ?
O1 Sr1 2.5525(15) 1_545 ?
O1 Sr1 2.9032(17) 2_646 ?
O1 Sr1 2.9227(17) 4_576 ?
O2 Sr1 2.5727(15) 4_586 ?
O3 Sr1 2.5728(17) 3_777 ?

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 Sr1 O1 79.69(5) . 1_565 ?
O2 Sr1 O3 84.99(5) . 3_777 ?
O1 Sr1 O3 77.63(5) 1_565 3_777 ?
O2 Sr1 O2 161.08(6) . 4_585 ?
O1 Sr1 O2 89.78(5) 1_565 4_585 ?
O3 Sr1 O2 77.38(5) 3_777 4_585 ?
O2 Sr1 N1 111.21(6) . 2_656 ?
O1 Sr1 N1 82.22(6) 1_565 2_656 ?
O3 Sr1 N1 151.41(5) 3_777 2_656 ?
O2 Sr1 N1 82.51(6) 4_585 2_656 ?
O2 Sr1 N3 86.14(5) . 4_575 ?
O1 Sr1 N3 157.89(6) 1_565 4_575 ?
O3 Sr1 N3 84.34(6) 3_777 4_575 ?
O2 Sr1 N3 98.75(5) 4_585 4_575 ?
N1 Sr1 N3 118.97(6) 2_656 4_575 ?
O2 Sr1 O1 83.85(5) . 2_656 ?
O1 Sr1 O1 115.59(2) 1_565 2_656 ?
O3 Sr1 O1 160.70(5) 3_777 2_656 ?
O2 Sr1 O1 114.98(5) 4_585 2_656 ?
N1 Sr1 O1 47.88(5) 2_656 2_656 ?
N3 Sr1 O1 79.25(5) 4_575 2_656 ?
O2 Sr1 O1 122.59(5) . 4_575 ?
O1 Sr1 O1 153.52(5) 1_565 4_575 ?
O3 Sr1 O1 115.52(5) 3_777 4_575 ?
O2 Sr1 O1 72.23(5) 4_585 4_575 ?
N1 Sr1 O1 76.41(5) 2_656 4_575 ?
N3 Sr1 O1 47.77(5) 4_575 4_575 ?
O1 Sr1 O1 59.10(5) 2_656 4_575 ?
O2 Sr1 C1 100.73(5) . 4_575 ?
O1 Sr1 C1 175.78(5) 1_565 4_575 ?
O3 Sr1 C1 106.58(6) 3_777 4_575 ?
O2 Sr1 C1 90.94(5) 4_585 4_575 ?
N1 Sr1 C1 93.75(6) 2_656 4_575 ?
N3 Sr1 C1 25.75(6) 4_575 4_575 ?
O1 Sr1 C1 60.41(5) 2_656 4_575 ?
O1 Sr1 C1 24.19(5) 4_575 4_575 ?
O2 Sr1 C1 102.59(5) . 2_656 ?
O1 Sr1 C1 104.20(6) 1_565 2_656 ?
O3 Sr1 C1 172.39(5) 3_777 2_656 ?
O2 Sr1 C1 95.18(5) 4_585 2_656 ?
N1 Sr1 C1 25.39(6) 2_656 2_656 ?
N3 Sr1 C1 95.36(6) 4_575 2_656 ?
O1 Sr1 C1 23.98(5) 2_656 2_656 ?
O1 Sr1 C1 59.83(5) 4_575 2_656 ?
C1 Sr1 C1 71.60(6) 4_575 2_656 ?
O2 Sr1 Sr1 35.69(3) . 4_586 ?
O1 Sr1 Sr1 44.01(4) 1_565 4_586 ?
O3 Sr1 Sr1 78.68(4) 3_777 4_586 ?
O2 Sr1 Sr1 131.57(3) 4_585 4_586 ?
N1 Sr1 Sr1 100.51(5) 2_656 4_586 ?
N3 Sr1 Sr1 119.96(4) 4_575 4_586 ?
O1 Sr1 Sr1 100.80(3) 2_656 4_586 ?
O1 Sr1 Sr1 155.89(3) 4_575 4_586 ?
C1 Sr1 Sr1 136.33(4) 4_575 4_586 ?
C1 Sr1 Sr1 107.87(4) 2_656 4_586 ?
O2 Sr1 Sr1 157.63(4) . 4_585 ?
O1 Sr1 Sr1 122.51(4) 1_565 4_585 ?
O3 Sr1 Sr1 96.53(4) 3_777 4_585 ?
O2 Sr1 Sr1 34.88(3) 4_585 4_585 ?
N1 Sr1 Sr1 77.45(4) 2_656 4_585 ?
N3 Sr1 Sr1 71.87(4) 4_575 4_585 ?
O1 Sr1 Sr1 87.99(3) 2_656 4_585 ?
O1 Sr1 Sr1 37.35(3) 4_575 4_585 ?
C1 Sr1 Sr1 57.37(4) 4_575 4_585 ?
C1 Sr1 Sr1 76.20(4) 2_656 4_585 ?
Sr1 Sr1 Sr1 166.222(11) 4_586 4_585 ?
O1 C1 N1 117.1(2) . . ?
O1 C1 N3 117.97(19) . . ?
N1 C1 N3 124.8(2) . . ?
O1 C1 Sr1 69.74(12) . 4_576 ?
N1 C1 Sr1 148.38(15) . 4_576 ?
N3 C1 Sr1 56.78(11) . 4_576 ?
O1 C1 Sr1 67.54(12) . 2_646 ?
N1 C1 Sr1 55.18(12) . 2_646 ?
N3 C1 Sr1 154.22(14) . 2_646 ?
Sr1 C1 Sr1 108.40(6) 4_576 2_646 ?
O2 C2 N1 122.7(2) . . ?
O2 C2 N2 118.1(2) . . ?
N1 C2 N2 119.22(19) . . ?
O3 C3 N3 123.1(2) . . ?
O3 C3 N2 117.9(2) . . ?
N3 C3 N2 119.0(2) . . ?
C2 N1 C1 117.2(2) . . ?
C2 N1 Sr1 133.21(15) . 2_646 ?
C1 N1 Sr1 99.43(14) . 2_646 ?
C2 N2 C3 122.39(19) . . ?
C3 N3 C1 117.02(18) . . ?
C3 N3 Sr1 132.71(14) . 4_576 ?
C1 N3 Sr1 97.48(13) . 4_576 ?
C1 O1 Sr1 138.37(14) . 1_545 ?
C1 O1 Sr1 88.47(13) . 2_646 ?
Sr1 O1 Sr1 122.06(6) 1_545 2_646 ?
C1 O1 Sr1 86.07(13) . 4_576 ?
Sr1 O1 Sr1 98.64(5) 1_545 4_576 ?
Sr1 O1 Sr1 120.90(5) 2_646 4_576 ?
C2 O2 Sr1 127.75(14) . . ?
C2 O2 Sr1 122.81(13) . 4_586 ?
Sr1 O2 Sr1 109.43(6) . 4_586 ?
C3 O3 Sr1 138.36(15) . 3_777 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_exp_4971
_database_code_depnum_ccdc_archive 'CCDC 2007587'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 N6 O8 Sr'
_chemical_formula_weight         379.80

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0954(3)
_cell_length_b                   12.2806(5)
_cell_length_c                   10.2509(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.165(3)
_cell_angle_gamma                90.00
_cell_volume                     1144.76(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    4.770
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13824
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2333
_reflns_number_gt                2123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0588P)²+0.8562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2333
_refine_ls_number_parameters     202
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0859
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.53346(2) 0.35554(2) 0.63197(2) 0.01400(12) Uani 1 1 d . . .
C1 C 0.0553(3) 0.1233(2) 0.4330(3) 0.0146(5) Uani 1 1 d . . .
C2 C 0.2137(3) 0.1211(2) 0.2475(3) 0.0151(5) Uani 1 1 d . . .
C3 C 0.3162(3) 0.1612(2) 0.4511(3) 0.0159(6) Uani 1 1 d . . .
C4 C 0.7440(3) 0.1605(2) 0.8059(3) 0.0147(5) Uani 1 1 d . . .
C5 C 1.0079(3) 0.1332(2) 0.8262(3) 0.0147(6) Uani 1 1 d . . .
C6 C 0.8484(3) 0.1299(2) 1.0101(3) 0.0151(6) Uani 1 1 d . . .
N1 N 0.0762(2) 0.1120(2) 0.3028(2) 0.0157(5) Uani 1 1 d . . .
H1 H 0.0013 0.0987 0.2528 0.019 Uiso 1 1 calc R . .
N2 N 0.3316(3) 0.14610(19) 0.3220(2) 0.0177(5) Uani 1 1 d . . .
N3 N 0.1785(3) 0.14473(19) 0.5051(2) 0.0174(5) Uani 1 1 d . . .
H3 H 0.1714 0.1484 0.5885 0.021 Uiso 1 1 calc R . .
N4 N 0.7296(3) 0.15125(19) 0.9353(2) 0.0168(5) Uani 1 1 d . . .
N5 N 0.8830(3) 0.14970(19) 0.7528(2) 0.0170(5) Uani 1 1 d . . .
H5 H 0.8906 0.1536 0.6695 0.020 Uiso 1 1 calc R . .
N6 N 0.9857(3) 0.1233(2) 0.9561(2) 0.0156(5) Uani 1 1 d . . .
H6 H 1.0605 0.1123 1.0070 0.019 Uiso 1 1 calc R . .
O1 O 0.6437(2) 0.4135(2) 0.8616(2) 0.0289(5) Uani 1 1 d D . .
O2 O 0.5780(2) 0.56955(18) 0.6137(2) 0.0211(4) Uani 1 1 d D . .
O3 O -0.0679(2) 0.11705(18) 0.4812(2) 0.0203(4) Uani 1 1 d . . .
O4 O 0.2259(2) 0.1061(2) 0.12805(19) 0.0225(4) Uani 1 1 d . . .
O5 O 0.4186(2) 0.18789(18) 0.52517(19) 0.0207(4) Uani 1 1 d . . .
O6 O 0.6386(2) 0.17678(18) 0.72999(19) 0.0204(4) Uani 1 1 d . . .
O7 O 1.1308(2) 0.12851(18) 0.7780(2) 0.0217(5) Uani 1 1 d . . .
O8 O 0.8369(2) 0.11655(19) 1.12995(19) 0.0221(4) Uani 1 1 d . . .
H1A H 0.598(4) 0.380(3) 0.923(3) 0.033 Uiso 1 1 d D . .
H2A H 0.526(4) 0.603(3) 0.671(3) 0.033 Uiso 1 1 d D . .
H1B H 0.736(2) 0.419(3) 0.887(4) 0.033 Uiso 1 1 d D . .
H2B H 0.669(2) 0.583(3) 0.632(4) 0.033 Uiso 1 1 d 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
Sr1 O5 2.546(2) . ?
Sr1 O6 2.589(2) . ?
Sr1 O1 2.637(2) . ?
Sr1 O2 2.666(2) . ?
Sr1 N2 2.704(2) 4_566 ?
Sr1 N4 2.720(2) 4_565 ?
Sr1 O8 2.781(2) 4_565 ?
Sr1 O4 2.836(2) 4_566 ?
Sr1 O2 2.848(2) 3_666 ?
Sr1 C6 3.153(3) 4_565 ?
Sr1 C2 3.176(3) 4_566 ?
Sr1 Sr1 4.4959(5) 3_666 ?
C1 O3 1.236(3) . ?
C1 N3 1.356(4) . ?
C1 N1 1.358(4) . ?
C2 O4 1.246(3) . ?
C2 N2 1.339(4) . ?
C2 N1 1.388(3) . ?
C2 Sr1 3.176(3) 4_565 ?
C3 O5 1.234(3) . ?
C3 N2 1.346(4) . ?
C3 N3 1.394(4) . ?
C4 O6 1.238(3) . ?
C4 N4 1.341(4) . ?
C4 N5 1.393(4) . ?
C5 O7 1.233(4) . ?
C5 N6 1.357(4) . ?
C5 N5 1.364(4) . ?
C6 O8 1.246(3) . ?
C6 N4 1.338(4) . ?
C6 N6 1.379(4) . ?
C6 Sr1 3.153(3) 4_566 ?
N2 Sr1 2.704(2) 4_565 ?
N4 Sr1 2.720(2) 4_566 ?
O2 Sr1 2.848(2) 3_666 ?
O4 Sr1 2.836(2) 4_565 ?
O8 Sr1 2.781(2) 4_566 ?

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
O5 Sr1 O6 68.07(7) . . ?
O5 Sr1 O1 138.34(7) . . ?
O6 Sr1 O1 75.62(7) . . ?
O5 Sr1 O2 145.93(6) . . ?
O6 Sr1 O2 143.85(6) . . ?
O1 Sr1 O2 75.01(7) . . ?
O5 Sr1 N2 91.44(7) . 4_566 ?
O6 Sr1 N2 87.99(7) . 4_566 ?
O1 Sr1 N2 67.06(7) . 4_566 ?
O2 Sr1 N2 99.45(7) . 4_566 ?
O5 Sr1 N4 85.77(7) . 4_565 ?
O6 Sr1 N4 91.09(7) . 4_565 ?
O1 Sr1 N4 115.25(7) . 4_565 ?
O2 Sr1 N4 82.84(7) . 4_565 ?
N2 Sr1 N4 177.20(7) 4_566 4_565 ?
O5 Sr1 O8 119.68(6) . 4_565 ?
O6 Sr1 O8 75.44(6) . 4_565 ?
O1 Sr1 O8 67.31(6) . 4_565 ?
O2 Sr1 O8 74.09(7) . 4_565 ?
N2 Sr1 O8 133.99(7) 4_566 4_565 ?
N4 Sr1 O8 48.13(6) 4_565 4_565 ?
O5 Sr1 O4 74.45(6) . 4_566 ?
O6 Sr1 O4 120.18(6) . 4_566 ?
O1 Sr1 O4 108.95(7) . 4_566 ?
O2 Sr1 O4 89.23(7) . 4_566 ?
N2 Sr1 O4 47.74(7) 4_566 4_566 ?
N4 Sr1 O4 131.00(7) 4_565 4_566 ?
O8 Sr1 O4 163.32(8) 4_565 4_566 ?
O5 Sr1 O2 75.25(6) . 3_666 ?
O6 Sr1 O2 137.65(6) . 3_666 ?
O1 Sr1 O2 145.48(7) . 3_666 ?
O2 Sr1 O2 70.81(7) . 3_666 ?
N2 Sr1 O2 113.88(7) 4_566 3_666 ?
N4 Sr1 O2 65.26(7) 4_565 3_666 ?
O8 Sr1 O2 106.79(6) 4_565 3_666 ?
O4 Sr1 O2 66.47(6) 4_566 3_666 ?
O5 Sr1 C6 104.11(7) . 4_565 ?
O6 Sr1 C6 82.55(7) . 4_565 ?
O1 Sr1 C6 90.37(7) . 4_565 ?
O2 Sr1 C6 77.04(7) . 4_565 ?
N2 Sr1 C6 157.12(8) 4_566 4_565 ?
N4 Sr1 C6 24.97(7) 4_565 4_565 ?
O8 Sr1 C6 23.16(7) 4_565 4_565 ?
O4 Sr1 C6 152.71(7) 4_566 4_565 ?
O2 Sr1 C6 86.63(7) 3_666 4_565 ?
O5 Sr1 C2 82.09(7) . 4_566 ?
O6 Sr1 C2 105.41(7) . 4_566 ?
O1 Sr1 C2 88.68(7) . 4_566 ?
O2 Sr1 C2 94.52(7) . 4_566 ?
N2 Sr1 C2 24.70(7) 4_566 4_566 ?
N4 Sr1 C2 153.98(7) 4_565 4_566 ?
O8 Sr1 C2 155.23(7) 4_565 4_566 ?
O4 Sr1 C2 23.04(6) 4_566 4_566 ?
O2 Sr1 C2 89.34(7) 3_666 4_566 ?
C6 Sr1 C2 171.46(8) 4_565 4_566 ?
O5 Sr1 Sr1 109.27(5) . 3_666 ?
O6 Sr1 Sr1 161.27(4) . 3_666 ?
O1 Sr1 Sr1 111.62(6) . 3_666 ?
O2 Sr1 Sr1 36.75(4) . 3_666 ?
N2 Sr1 Sr1 110.72(5) 4_566 3_666 ?
N4 Sr1 Sr1 70.18(5) 4_565 3_666 ?
O8 Sr1 Sr1 91.17(5) 4_565 3_666 ?
O4 Sr1 Sr1 74.88(4) 4_566 3_666 ?
O2 Sr1 Sr1 34.06(4) 3_666 3_666 ?
C6 Sr1 Sr1 80.20(5) 4_565 3_666 ?
C2 Sr1 Sr1 92.26(5) 4_566 3_666 ?
O3 C1 N3 122.7(3) . . ?
O3 C1 N1 122.2(3) . . ?
N3 C1 N1 115.1(2) . . ?
O4 C2 N2 120.5(3) . . ?
O4 C2 N1 119.2(2) . . ?
N2 C2 N1 120.2(2) . . ?
O4 C2 Sr1 63.01(14) . 4_565 ?
N2 C2 Sr1 57.54(14) . 4_565 ?
N1 C2 Sr1 177.76(19) . 4_565 ?
O5 C3 N2 123.3(3) . . ?
O5 C3 N3 117.8(3) . . ?
N2 C3 N3 118.9(2) . . ?
O6 C4 N4 123.0(3) . . ?
O6 C4 N5 117.9(2) . . ?
N4 C4 N5 119.1(2) . . ?
O7 C5 N6 122.9(2) . . ?
O7 C5 N5 122.5(3) . . ?
N6 C5 N5 114.5(2) . . ?
O8 C6 N4 120.5(3) . . ?
O8 C6 N6 118.9(3) . . ?
N4 C6 N6 120.6(3) . . ?
O8 C6 Sr1 61.42(15) . 4_566 ?
N4 C6 Sr1 59.10(14) . 4_566 ?
N6 C6 Sr1 179.6(2) . 4_566 ?
C1 N1 C2 122.5(2) . . ?
C2 N2 C3 119.6(2) . . ?
C2 N2 Sr1 97.75(17) . 4_565 ?
C3 N2 Sr1 142.65(19) . 4_565 ?
C1 N3 C3 123.4(2) . . ?
C6 N4 C4 119.3(2) . . ?
C6 N4 Sr1 95.93(17) . 4_566 ?
C4 N4 Sr1 144.57(19) . 4_566 ?
C5 N5 C4 123.5(2) . . ?
C5 N6 C6 122.9(2) . . ?
Sr1 O2 Sr1 109.19(7) . 3_666 ?
C2 O4 Sr1 93.95(16) . 4_565 ?
C3 O5 Sr1 141.05(19) . . ?
C4 O6 Sr1 130.96(19) . . ?
C6 O8 Sr1 95.41(17) . 4_566 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.950
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.120
####################################################################### 
# 
# 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_exp_6625
_database_code_depnum_ccdc_archive 'CCDC 2007593'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 Mg N6 O12'
_chemical_formula_weight         388.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3274(2)
_cell_length_b                   9.1644(2)
_cell_length_c                   10.1508(2)
_cell_angle_alpha                79.679(2)
_cell_angle_beta                 80.727(2)
_cell_angle_gamma                83.802(2)
_cell_volume                     749.67(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20114
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3075
_reflns_number_gt                2702
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.1389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3075
_refine_ls_number_parameters     267
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 1.0000 0.0000 0.02778(16) Uani 1 2 d S . .
Mg2 Mg 0.5000 0.5000 0.0000 0.02731(16) Uani 1 2 d S . .
C1 C 0.33342(15) 0.43381(14) 0.47866(12) 0.0254(3) Uani 1 1 d . . .
C2 C 0.75833(15) 0.86838(14) 0.69237(12) 0.0265(3) Uani 1 1 d . . .
C3 C 0.13635(15) 0.63175(14) 0.47558(12) 0.0243(3) Uani 1 1 d . . .
C4 C 0.72630(16) 1.04044(14) 0.48709(12) 0.0270(3) Uani 1 1 d . . .
C5 C 0.56297(15) 1.06668(14) 0.70137(12) 0.0239(3) Uani 1 1 d . . .
C6 C 0.15771(16) 0.46591(14) 0.68711(13) 0.0262(3) Uani 1 1 d . . .
N1 N 0.80229(13) 0.91813(12) 0.55593(10) 0.0282(2) Uani 1 1 d . . .
H1 H 0.8813 0.8696 0.5124 0.034 Uiso 1 1 calc R . .
N2 N 0.60383(13) 1.11024(12) 0.56425(10) 0.0262(2) Uani 1 1 d . . .
H2 H 0.5488 1.1859 0.5252 0.031 Uiso 1 1 calc R . .
N3 N 0.63850(14) 0.94420(13) 0.76490(11) 0.0295(3) Uani 1 1 d . . .
N4 N 0.28111(13) 0.39088(12) 0.61517(11) 0.0286(3) Uani 1 1 d . . .
H4 H 0.3293 0.3125 0.6568 0.034 Uiso 1 1 calc R . .
N5 N 0.08878(13) 0.58756(12) 0.61259(11) 0.0277(2) Uani 1 1 d . . .
H5 H 0.0109 0.6402 0.6530 0.033 Uiso 1 1 calc R . .
N6 N 0.25884(13) 0.55344(12) 0.40902(10) 0.0263(2) Uani 1 1 d . . .
O1 O 0.06125(12) 0.74404(10) 0.41891(9) 0.0337(2) Uani 1 1 d . . .
O2 O 0.42972(15) 0.66077(14) -0.15735(11) 0.0463(3) Uani 1 1 d D . .
O3 O 0.83296(13) 0.75352(11) 0.74410(10) 0.0381(3) Uani 1 1 d . . .
O4 O 0.45400(11) 1.14595(10) 0.76189(9) 0.0310(2) Uani 1 1 d . . .
O5 O 0.76265(14) 1.08505(12) 0.36595(10) 0.0440(3) Uani 1 1 d . . .
O6 O 0.11201(12) 0.42812(12) 0.80815(9) 0.0365(2) Uani 1 1 d . . .
O7 O -0.01305(14) 0.94716(13) 0.20257(10) 0.0414(3) Uani 1 1 d D . .
O8 O 0.39024(16) 0.63639(12) 0.13891(11) 0.0452(3) Uani 1 1 d D . .
O9 O 0.24304(13) 1.03509(14) -0.01206(10) 0.0423(3) Uani 1 1 d D . .
O10 O 0.44966(12) 0.35729(11) 0.42463(9) 0.0339(2) Uani 1 1 d . . .
O11 O 0.28943(15) 0.40339(15) 0.01698(11) 0.0498(3) Uani 1 1 d D . .
O12 O 0.07666(16) 0.77588(14) -0.01603(15) 0.0557(3) Uani 1 1 d D . .
H2A H 0.456(3) 0.648(3) -0.2419(18) 0.084 Uiso 1 1 d D . .
H2B H 0.430(3) 0.7521(19) -0.159(3) 0.084 Uiso 1 1 d D . .
H7A H -0.086(3) 0.995(3) 0.256(2) 0.084 Uiso 1 1 d D . .
H7B H 0.027(3) 0.868(2) 0.249(2) 0.084 Uiso 1 1 d D . .
H8A H 0.338(3) 0.606(3) 0.2176(19) 0.084 Uiso 1 1 d D . .
H8B H 0.441(3) 0.709(2) 0.149(3) 0.084 Uiso 1 1 d D . .
H9A H 0.311(3) 1.068(3) -0.082(2) 0.084 Uiso 1 1 d D . .
H9B H 0.290(3) 1.042(3) 0.057(2) 0.084 Uiso 1 1 d D . .
H11A H 0.245(3) 0.346(3) 0.088(2) 0.084 Uiso 1 1 d D . .
H11B H 0.231(3) 0.410(3) -0.047(2) 0.084 Uiso 1 1 d D . .
H12A H 0.035(4) 0.707(3) 0.045(3) 0.107(10) Uiso 1 1 d D . .
H12B H 0.167(5) 0.737(6) -0.056(6) 0.28(3) Uiso 1 1 d 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
Mg1 O7 2.0142(9) 2_575 ?
Mg1 O7 2.0142(9) . ?
Mg1 O9 2.0642(11) . ?
Mg1 O9 2.0642(11) 2_575 ?
Mg1 O12 2.1109(12) 2_575 ?
Mg1 O12 2.1109(12) . ?
Mg2 O11 2.0178(11) . ?
Mg2 O11 2.0178(11) 2_665 ?
Mg2 O2 2.0824(10) . ?
Mg2 O2 2.0824(10) 2_665 ?
Mg2 O8 2.0870(10) 2_665 ?
Mg2 O8 2.0870(10) . ?
C1 O10 1.2448(16) . ?
C1 N6 1.3432(16) . ?
C1 N4 1.3827(17) . ?
C2 O3 1.2393(16) . ?
C2 N3 1.3481(17) . ?
C2 N1 1.3807(16) . ?
C3 O1 1.2433(16) . ?
C3 N6 1.3437(17) . ?
C3 N5 1.3822(16) . ?
C4 O5 1.2237(16) . ?
C4 N2 1.3580(16) . ?
C4 N1 1.3616(17) . ?
C5 O4 1.2516(15) . ?
C5 N3 1.3380(17) . ?
C5 N2 1.3747(16) . ?
C6 O6 1.2246(16) . ?
C6 N5 1.3580(17) . ?
C6 N4 1.3593(17) . ?

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
O7 Mg1 O7 180.000(1) 2_575 . ?
O7 Mg1 O9 90.89(4) 2_575 . ?
O7 Mg1 O9 89.11(4) . . ?
O7 Mg1 O9 89.11(4) 2_575 2_575 ?
O7 Mg1 O9 90.89(4) . 2_575 ?
O9 Mg1 O9 180.0 . 2_575 ?
O7 Mg1 O12 89.28(5) 2_575 2_575 ?
O7 Mg1 O12 90.72(5) . 2_575 ?
O9 Mg1 O12 92.56(5) . 2_575 ?
O9 Mg1 O12 87.44(5) 2_575 2_575 ?
O7 Mg1 O12 90.72(5) 2_575 . ?
O7 Mg1 O12 89.28(5) . . ?
O9 Mg1 O12 87.44(5) . . ?
O9 Mg1 O12 92.56(5) 2_575 . ?
O12 Mg1 O12 180.0 2_575 . ?
O11 Mg2 O11 180.00(7) . 2_665 ?
O11 Mg2 O2 90.58(5) . . ?
O11 Mg2 O2 89.42(5) 2_665 . ?
O11 Mg2 O2 89.42(5) . 2_665 ?
O11 Mg2 O2 90.58(5) 2_665 2_665 ?
O2 Mg2 O2 180.00(7) . 2_665 ?
O11 Mg2 O8 89.74(5) . 2_665 ?
O11 Mg2 O8 90.26(5) 2_665 2_665 ?
O2 Mg2 O8 90.22(5) . 2_665 ?
O2 Mg2 O8 89.78(5) 2_665 2_665 ?
O11 Mg2 O8 90.26(5) . . ?
O11 Mg2 O8 89.74(5) 2_665 . ?
O2 Mg2 O8 89.78(5) . . ?
O2 Mg2 O8 90.22(5) 2_665 . ?
O8 Mg2 O8 180.00(7) 2_665 . ?
O10 C1 N6 122.37(11) . . ?
O10 C1 N4 117.50(11) . . ?
N6 C1 N4 120.14(11) . . ?
O3 C2 N3 122.15(11) . . ?
O3 C2 N1 117.66(11) . . ?
N3 C2 N1 120.19(11) . . ?
O1 C3 N6 122.73(11) . . ?
O1 C3 N5 117.40(11) . . ?
N6 C3 N5 119.87(11) . . ?
O5 C4 N2 121.89(12) . . ?
O5 C4 N1 123.84(12) . . ?
N2 C4 N1 114.27(11) . . ?
O4 C5 N3 122.60(11) . . ?
O4 C5 N2 117.19(11) . . ?
N3 C5 N2 120.21(11) . . ?
O6 C6 N5 122.62(12) . . ?
O6 C6 N4 123.48(12) . . ?
N5 C6 N4 113.91(11) . . ?
C4 N1 C2 123.05(11) . . ?
C4 N2 C5 123.64(11) . . ?
C5 N3 C2 118.53(11) . . ?
C6 N4 C1 123.56(11) . . ?
C6 N5 C3 123.89(11) . . ?
C1 N6 C3 118.61(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_exp_4666
_database_code_depnum_ccdc_archive 'CCDC 2007592'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H12 N6 O11 Sr2'
_chemical_formula_weight         519.46

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'
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'
Sr Sr -1.5307 3.2498 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'

_cell_length_a                   8.1767(4)
_cell_length_b                   13.0139(7)
_cell_length_c                   6.5985(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     702.15(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    7.677
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8151
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.35
_reflns_number_total             1431
_reflns_number_gt                1353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0178P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_ls_number_reflns         1431
_refine_ls_number_parameters     129
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0369
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.88876(2) 0.647721(14) 0.84516(5) 0.01455(7) Uani 1 1 d . . .
C1 C 0.3886(3) 0.61472(18) 0.3250(6) 0.0156(6) Uani 1 1 d . . .
C2 C 0.6777(3) 0.63925(14) 0.3559(7) 0.0135(4) Uani 1 1 d . . .
C3 C 0.5513(3) 0.63174(19) 0.0428(4) 0.0145(5) Uani 1 1 d . . .
O1 O 0.7990(2) 0.65389(13) 0.4707(3) 0.0201(4) Uani 1 1 d . . .
O2 O 0.2516(2) 0.60486(15) 0.4110(3) 0.0242(4) Uani 1 1 d . . .
O3 O 0.5686(2) 0.63571(13) -0.1459(5) 0.0235(4) Uani 1 1 d . . .
O4 O 1.0818(2) 0.7375(2) 1.1099(4) 0.0250(5) Uani 1 1 d D . .
O5 O 1.0000 0.5000 1.1479(4) 0.0268(6) Uani 1 2 d SD . .
O6 O 0.8226(2) 0.45093(14) 0.7958(2) 0.0205(5) Uani 1 1 d D . .
N1 N 0.6902(3) 0.64175(16) 0.1559(3) 0.0159(5) Uani 1 1 d . . .
N2 N 0.3995(3) 0.61830(17) 0.1225(3) 0.0165(5) Uani 1 1 d . . .
N3 N 0.5264(3) 0.62213(15) 0.4412(3) 0.0154(4) Uani 1 1 d . . .
H3 H 0.5185 0.6160 0.5706 0.018 Uiso 1 1 calc R . .
H4A H 1.158(3) 0.772(2) 1.049(4) 0.023 Uiso 1 1 d D . .
H4B H 1.137(3) 0.691(2) 1.168(4) 0.023 Uiso 1 1 d D . .
H5 H 0.914(3) 0.482(2) 1.212(5) 0.023 Uiso 1 1 d D . .
H6A H 0.756(3) 0.439(2) 0.894(4) 0.023 Uiso 1 1 d D . .
H6B H 0.783(4) 0.431(2) 0.680(3) 0.023 Uiso 1 1 d 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
Sr1 O1 2.5789(18) . ?
Sr1 N1 2.617(2) 1_556 ?
Sr1 O3 2.6230(17) 1_556 ?
Sr1 O4 2.628(3) . ?
Sr1 O6 2.6377(19) . ?
Sr1 O4 2.671(3) 3_564 ?
Sr1 O6 2.706(2) 2_765 ?
Sr1 O1 2.8091(17) 3_565 ?
Sr1 O5 2.9179(18) . ?
Sr1 C3 3.059(3) 1_556 ?
Sr1 C2 3.2663(19) 3_565 ?
Sr1 Sr1 4.2393(3) 3_565 ?
C1 O2 1.262(3) . ?
C1 N2 1.340(4) . ?
C1 N3 1.367(4) . ?
C2 O1 1.262(4) . ?
C2 N1 1.324(5) . ?
C2 N3 1.377(4) . ?
C2 Sr1 3.2663(19) 3_564 ?
C3 O3 1.254(4) . ?
C3 N2 1.360(3) . ?
C3 N1 1.365(4) . ?
C3 Sr1 3.059(3) 1_554 ?
O1 Sr1 2.8091(17) 3_564 ?
O3 Sr1 2.6230(17) 1_554 ?
O4 Sr1 2.671(3) 3_565 ?
O5 Sr1 2.9179(18) 2_765 ?
O6 Sr1 2.706(2) 2_765 ?
N1 Sr1 2.617(2) 1_554 ?

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
O1 Sr1 N1 125.10(7) . 1_556 ?
O1 Sr1 O3 74.89(9) . 1_556 ?
N1 Sr1 O3 50.31(9) 1_556 1_556 ?
O1 Sr1 O4 142.55(7) . . ?
N1 Sr1 O4 82.24(7) 1_556 . ?
O3 Sr1 O4 127.65(8) 1_556 . ?
O1 Sr1 O6 81.58(6) . . ?
N1 Sr1 O6 86.60(6) 1_556 . ?
O3 Sr1 O6 74.95(6) 1_556 . ?
O4 Sr1 O6 129.55(7) . . ?
O1 Sr1 O4 66.04(7) . 3_564 ?
N1 Sr1 O4 147.02(7) 1_556 3_564 ?
O3 Sr1 O4 129.50(8) 1_556 3_564 ?
O4 Sr1 O4 77.46(4) . 3_564 ?
O6 Sr1 O4 126.33(7) . 3_564 ?
O1 Sr1 O6 98.50(6) . 2_765 ?
N1 Sr1 O6 128.41(6) 1_556 2_765 ?
O3 Sr1 O6 147.64(6) 1_556 2_765 ?
O4 Sr1 O6 76.53(7) . 2_765 ?
O6 Sr1 O6 72.74(7) . 2_765 ?
O4 Sr1 O6 71.34(6) 3_564 2_765 ?
O1 Sr1 O1 100.34(5) . 3_565 ?
N1 Sr1 O1 68.53(6) 1_556 3_565 ?
O3 Sr1 O1 77.72(6) 1_556 3_565 ?
O4 Sr1 O1 63.41(6) . 3_565 ?
O6 Sr1 O1 151.07(6) . 3_565 ?
O4 Sr1 O1 79.15(7) 3_564 3_565 ?
O6 Sr1 O1 134.38(6) 2_765 3_565 ?
O1 Sr1 O5 139.93(5) . . ?
N1 Sr1 O5 68.74(6) 1_556 . ?
O3 Sr1 O5 104.86(6) 1_556 . ?
O4 Sr1 O5 69.55(6) . . ?
O6 Sr1 O5 60.57(4) . . ?
O4 Sr1 O5 125.62(5) 3_564 . ?
O6 Sr1 O5 59.87(4) 2_765 . ?
O1 Sr1 O5 119.02(5) 3_565 . ?
O1 Sr1 C3 98.85(7) . 1_556 ?
N1 Sr1 C3 26.38(7) 1_556 1_556 ?
O3 Sr1 C3 23.96(9) 1_556 1_556 ?
O4 Sr1 C3 106.77(7) . 1_556 ?
O6 Sr1 C3 78.56(6) . 1_556 ?
O4 Sr1 C3 144.98(7) 3_564 1_556 ?
O6 Sr1 C3 143.67(6) 2_765 1_556 ?
O1 Sr1 C3 72.60(6) 3_565 1_556 ?
O5 Sr1 C3 86.81(5) . 1_556 ?
O1 Sr1 C2 81.01(9) . 3_565 ?
N1 Sr1 C2 71.37(8) 1_556 3_565 ?
O3 Sr1 C2 61.50(5) 1_556 3_565 ?
O4 Sr1 C2 85.73(8) . 3_565 ?
O6 Sr1 C2 135.93(6) . 3_565 ?
O4 Sr1 C2 81.37(8) 3_564 3_565 ?
O6 Sr1 C2 149.99(6) 2_765 3_565 ?
O1 Sr1 C2 22.40(7) 3_565 3_565 ?
O5 Sr1 C2 135.16(9) . 3_565 ?
C3 Sr1 C2 64.66(7) 1_556 3_565 ?
O1 Sr1 Sr1 136.56(4) . 3_565 ?
N1 Sr1 Sr1 53.76(5) 1_556 3_565 ?
O3 Sr1 Sr1 91.14(7) 1_556 3_565 ?
O4 Sr1 Sr1 37.21(5) . 3_565 ?
O6 Sr1 Sr1 134.89(4) . 3_565 ?
O4 Sr1 Sr1 95.81(6) 3_564 3_565 ?
O6 Sr1 Sr1 113.05(4) 2_765 3_565 ?
O1 Sr1 Sr1 36.23(4) 3_565 3_565 ?
O5 Sr1 Sr1 83.16(4) . 3_565 ?
C3 Sr1 Sr1 73.19(5) 1_556 3_565 ?
C2 Sr1 Sr1 56.65(8) 3_565 3_565 ?
O2 C1 N2 120.8(3) . . ?
O2 C1 N3 119.1(3) . . ?
N2 C1 N3 120.1(3) . . ?
O1 C2 N1 122.3(3) . . ?
O1 C2 N3 119.0(4) . . ?
N1 C2 N3 118.7(3) . . ?
O1 C2 Sr1 57.99(11) . 3_564 ?
N1 C2 Sr1 85.23(14) . 3_564 ?
N3 C2 Sr1 128.36(17) . 3_564 ?
O3 C3 N2 119.5(2) . . ?
O3 C3 N1 116.4(2) . . ?
N2 C3 N1 124.1(2) . . ?
O3 C3 Sr1 58.15(13) . 1_554 ?
N2 C3 Sr1 175.79(18) . 1_554 ?
N1 C3 Sr1 58.43(13) . 1_554 ?
C2 O1 Sr1 142.6(2) . . ?
C2 O1 Sr1 99.61(15) . 3_564 ?
Sr1 O1 Sr1 103.69(6) . 3_564 ?
C3 O3 Sr1 97.89(18) . 1_554 ?
Sr1 O4 Sr1 106.27(6) . 3_565 ?
Sr1 O5 Sr1 93.58(7) 2_765 . ?
Sr1 O6 Sr1 105.49(6) . 2_765 ?
C2 N1 C3 118.6(2) . . ?
C2 N1 Sr1 146.06(17) . 1_554 ?
C3 N1 Sr1 95.19(15) . 1_554 ?
C1 N2 C3 116.8(2) . . ?
C1 N3 C2 121.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_exp_5354
_database_code_depnum_ccdc_archive 'CCDC 2007591'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H10 Ca N6 O9'
_chemical_formula_weight         350.28

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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9003(2)
_cell_length_b                   8.5710(3)
_cell_length_c                   10.9997(3)
_cell_angle_alpha                96.002(2)
_cell_angle_beta                 102.852(3)
_cell_angle_gamma                95.612(3)
_cell_volume                     625.84(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15831
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_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_theta_min         2.88
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2565
_reflns_number_gt                2310
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.0870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2565
_refine_ls_number_parameters     218
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04791(4) -0.01366(3) 0.32517(3) 0.02231(11) Uani 1 1 d . . .
C1 C 0.0214(2) 0.64509(15) 0.29167(13) 0.0195(3) Uani 1 1 d . . .
C2 C 0.2334(2) 0.65422(15) 0.48824(13) 0.0211(3) Uani 1 1 d . . .
C3 C 0.5153(2) 0.39873(15) 0.75739(13) 0.0195(3) Uani 1 1 d . . .
C4 C 0.7126(2) 0.39302(15) 0.95615(13) 0.0206(3) Uani 1 1 d . . .
C5 C 0.6356(2) 0.64639(16) 0.89205(13) 0.0217(3) Uani 1 1 d . . .
C6 C 0.1154(2) 0.40102(15) 0.36031(13) 0.0204(3) Uani 1 1 d . . .
N1 N 0.01374(18) 0.48252(13) 0.27239(11) 0.0225(3) Uani 1 1 d . . .
H1 H -0.0574 0.4313 0.2028 0.027 Uiso 1 1 calc R . .
N2 N 0.22519(18) 0.49062(13) 0.46640(11) 0.0228(3) Uani 1 1 d . . .
H2 H 0.2938 0.4437 0.5236 0.027 Uiso 1 1 calc R . .
N3 N 0.60680(18) 0.31606(13) 0.84504(11) 0.0217(3) Uani 1 1 d . . .
N4 N 0.72539(19) 0.55659(13) 0.97728(11) 0.0240(3) Uani 1 1 d . . .
H4 H 0.7945 0.6040 1.0488 0.029 Uiso 1 1 calc R . .
N5 N 0.52801(18) 0.56213(13) 0.78185(11) 0.0233(3) Uani 1 1 d . . .
H5 H 0.4651 0.6124 0.7248 0.028 Uiso 1 1 calc R . .
N6 N 0.12771(18) 0.72874(13) 0.39901(11) 0.0216(3) Uani 1 1 d . . .
O1 O -0.1728(2) 0.02256(14) 0.13476(12) 0.0509(4) Uani 1 1 d D . .
O2 O 0.33785(18) -0.01752(13) 0.25172(12) 0.0338(3) Uani 1 1 d D . .
O3 O 0.10840(17) 0.25650(11) 0.34437(10) 0.0293(3) Uani 1 1 d . . .
O4 O -0.07196(16) 0.71494(11) 0.20748(9) 0.0253(2) Uani 1 1 d . . .
O5 O -0.22508(16) -0.03533(12) 0.43552(10) 0.0262(2) Uani 1 1 d D . .
O6 O 0.41811(15) 0.33481(11) 0.65136(9) 0.0263(2) Uani 1 1 d . . .
O7 O 0.80103(17) 0.32482(12) 1.04252(10) 0.0299(3) Uani 1 1 d . . .
O8 O 0.65079(18) 0.79130(12) 0.91295(10) 0.0320(3) Uani 1 1 d . . .
O9 O 0.33625(17) 0.72500(12) 0.58918(10) 0.0309(3) Uani 1 1 d . . .
H1A H -0.188(3) 0.106(2) 0.1018(19) 0.046 Uiso 1 1 d D . .
H1B H -0.215(3) -0.055(2) 0.0766(18) 0.046 Uiso 1 1 d D . .
H2A H 0.357(3) -0.102(2) 0.2135(19) 0.046 Uiso 1 1 d D . .
H2B H 0.363(3) 0.052(2) 0.2070(19) 0.046 Uiso 1 1 d D . .
H5A H -0.308(3) -0.115(2) 0.4045(19) 0.046 Uiso 1 1 d D . .
H5B H -0.298(3) 0.035(2) 0.416(2) 0.046 Uiso 1 1 d 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
Ca1 O3 2.2913(10) . ?
Ca1 O2 2.3201(12) . ?
Ca1 O1 2.3689(12) . ?
Ca1 O5 2.4601(11) . ?
Ca1 N6 2.5003(11) 1_545 ?
Ca1 O4 2.5078(10) 1_545 ?
Ca1 O5 2.6147(11) 2_556 ?
Ca1 C1 2.8921(13) 1_545 ?
Ca1 Ca1 4.0321(6) 2_556 ?
C1 O4 1.2478(17) . ?
C1 N6 1.3345(18) . ?
C1 N1 1.3813(17) . ?
C1 Ca1 2.8921(13) 1_565 ?
C2 O9 1.2363(17) . ?
C2 N6 1.3444(18) . ?
C2 N2 1.3911(17) . ?
C3 O6 1.2477(17) . ?
C3 N3 1.3379(18) . ?
C3 N5 1.3885(17) . ?
C4 O7 1.2428(17) . ?
C4 N3 1.3425(18) . ?
C4 N4 1.3877(18) . ?
C5 O8 1.2290(17) . ?
C5 N4 1.3568(18) . ?
C5 N5 1.3617(19) . ?
C6 O3 1.2274(16) . ?
C6 N2 1.3531(18) . ?
C6 N1 1.3604(17) . ?
N6 Ca1 2.5003(11) 1_565 ?
O4 Ca1 2.5078(10) 1_565 ?
O5 Ca1 2.6147(11) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ca1 O2 86.62(4) . . ?
O3 Ca1 O1 82.17(4) . . ?
O2 Ca1 O1 97.88(5) . . ?
O3 Ca1 O5 98.57(4) . . ?
O2 Ca1 O5 169.01(4) . . ?
O1 Ca1 O5 92.44(5) . . ?
O3 Ca1 N6 150.68(4) . 1_545 ?
O2 Ca1 N6 84.99(4) . 1_545 ?
O1 Ca1 N6 126.81(4) . 1_545 ?
O5 Ca1 N6 85.81(4) . 1_545 ?
O3 Ca1 O4 154.80(4) . 1_545 ?
O2 Ca1 O4 88.55(4) . 1_545 ?
O1 Ca1 O4 74.01(4) . 1_545 ?
O5 Ca1 O4 90.68(4) . 1_545 ?
N6 Ca1 O4 52.90(3) 1_545 1_545 ?
O3 Ca1 O5 82.37(4) . 2_556 ?
O2 Ca1 O5 96.44(4) . 2_556 ?
O1 Ca1 O5 158.21(5) . 2_556 ?
O5 Ca1 O5 74.82(4) . 2_556 ?
N6 Ca1 O5 70.76(3) 1_545 2_556 ?
O4 Ca1 O5 122.78(3) 1_545 2_556 ?
O3 Ca1 C1 172.46(4) . 1_545 ?
O2 Ca1 C1 85.87(4) . 1_545 ?
O1 Ca1 C1 99.46(4) . 1_545 ?
O5 Ca1 C1 88.73(4) . 1_545 ?
N6 Ca1 C1 27.44(4) 1_545 1_545 ?
O4 Ca1 C1 25.47(4) 1_545 1_545 ?
O5 Ca1 C1 97.87(4) 2_556 1_545 ?
O3 Ca1 Ca1 90.27(3) . 2_556 ?
O2 Ca1 Ca1 132.19(3) . 2_556 ?
O1 Ca1 Ca1 128.91(4) . 2_556 ?
O5 Ca1 Ca1 38.74(2) . 2_556 ?
N6 Ca1 Ca1 75.03(3) 1_545 2_556 ?
O4 Ca1 Ca1 111.00(3) 1_545 2_556 ?
O5 Ca1 Ca1 36.07(2) 2_556 2_556 ?
C1 Ca1 Ca1 94.32(3) 1_545 2_556 ?
O4 C1 N6 119.45(12) . . ?
O4 C1 N1 119.60(12) . . ?
N6 C1 N1 120.96(12) . . ?
O4 C1 Ca1 59.78(7) . 1_565 ?
N6 C1 Ca1 59.71(7) . 1_565 ?
N1 C1 Ca1 177.71(10) . 1_565 ?
O9 C2 N6 122.69(12) . . ?
O9 C2 N2 118.75(12) . . ?
N6 C2 N2 118.56(12) . . ?
O6 C3 N3 122.46(12) . . ?
O6 C3 N5 117.29(12) . . ?
N3 C3 N5 120.25(12) . . ?
O7 C4 N3 123.15(12) . . ?
O7 C4 N4 117.59(12) . . ?
N3 C4 N4 119.26(12) . . ?
O8 C5 N4 122.65(13) . . ?
O8 C5 N5 123.14(13) . . ?
N4 C5 N5 114.21(12) . . ?
O3 C6 N2 122.40(13) . . ?
O3 C6 N1 122.35(13) . . ?
N2 C6 N1 115.25(11) . . ?
C6 N1 C1 121.90(12) . . ?
C6 N2 C2 123.78(12) . . ?
C3 N3 C4 119.25(12) . . ?
C5 N4 C4 124.04(12) . . ?
C5 N5 C3 122.97(12) . . ?
C1 N6 C2 119.53(11) . . ?
C1 N6 Ca1 92.85(8) . 1_565 ?
C2 N6 Ca1 147.34(9) . 1_565 ?
C6 O3 Ca1 170.72(10) . . ?
C1 O4 Ca1 94.75(8) . 1_565 ?
Ca1 O5 Ca1 105.18(4) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_ba
_database_code_depnum_ccdc_archive 'CCDC 2007590'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Ba N6 O8'
_chemical_formula_weight         429.52

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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1778(3)
_cell_length_b                   8.8560(3)
_cell_length_c                   9.4070(3)
_cell_angle_alpha                85.112(3)
_cell_angle_beta                 82.470(3)
_cell_angle_gamma                78.426(3)
_cell_volume                     579.69(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6754
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2350
_reflns_number_gt                2203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0197P)²+1.4280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2350
_refine_ls_number_parameters     202
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.38630(3) 0.76755(3) 1.00001(3) 0.01815(10) Uani 1 1 d . . .
O1 O -0.0157(4) 1.1853(4) 0.8767(3) 0.0256(7) Uani 1 1 d . . .
O2 O 0.6841(5) 0.5386(4) 0.8782(4) 0.0279(7) Uani 1 1 d D . .
O3 O 0.1448(5) 0.5993(4) 0.8818(4) 0.0311(8) Uani 1 1 d . . .
O4 O 0.7232(5) 0.9072(4) 0.9132(4) 0.0290(7) Uani 1 1 d D . .
O6 O 0.4367(5) 0.8028(4) 0.6844(3) 0.0272(7) Uani 1 1 d . . .
O7 O 0.1041(5) 1.1621(4) 0.3927(3) 0.0255(7) Uani 1 1 d . . .
O8 O 0.2048(4) 0.5321(4) 0.4069(3) 0.0240(7) Uani 1 1 d . . .
N1 N 0.2129(5) 0.9891(4) 0.7902(4) 0.0202(8) Uani 1 1 d . . .
N2 N 0.0415(5) 1.1737(4) 0.6370(4) 0.0209(8) Uani 1 1 d . . .
H2 H -0.0471 1.2540 0.6284 0.025 Uiso 1 1 calc R . .
N3 N 0.2740(5) 0.9837(4) 0.5363(4) 0.0185(7) Uani 1 1 d . . .
H3 H 0.3408 0.9400 0.4630 0.022 Uiso 1 1 calc R . .
N4 N 0.3548(5) 0.3871(4) 0.8001(4) 0.0218(8) Uani 1 1 d . . .
N5 N 0.3852(5) 0.3594(4) 0.5499(4) 0.0185(7) Uani 1 1 d . . .
H5 H 0.4404 0.3074 0.4777 0.022 Uiso 1 1 calc R . .
N6 N 0.1700(5) 0.5611(4) 0.6468(4) 0.0222(8) Uani 1 1 d . . .
H6 H 0.0808 0.6409 0.6377 0.027 Uiso 1 1 calc R . .
C1 C 0.1376(6) 1.1106(5) 0.5140(5) 0.0192(8) Uani 1 1 d . . .
C2 C 0.4386(6) 0.3089(5) 0.6853(5) 0.0173(8) Uani 1 1 d . . .
C3 C 0.2503(6) 0.4869(5) 0.5264(5) 0.0174(8) Uani 1 1 d . . .
C4 C 0.2221(6) 0.5170(5) 0.7829(5) 0.0202(9) Uani 1 1 d . . .
C5 C 0.0778(6) 1.1164(5) 0.7739(5) 0.0183(8) Uani 1 1 d . . .
C6 C 0.3106(6) 0.9210(5) 0.6735(5) 0.0186(8) Uani 1 1 d . . .
O5 O 0.5651(5) 0.1908(4) 0.6975(3) 0.0268(7) Uani 1 1 d . . .
H2A H 0.795(5) 0.522(7) 0.912(6) 0.040 Uiso 1 1 d D . .
H2B H 0.721(8) 0.530(7) 0.785(3) 0.040 Uiso 1 1 d D . .
H4A H 0.770(8) 0.894(7) 0.823(3) 0.040 Uiso 1 1 d D . .
H4B H 0.817(7) 0.871(7) 0.967(6) 0.040 Uiso 1 1 d 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
Ba1 O1 2.724(3) 2_577 ?
Ba1 O2 2.830(3) . ?
Ba1 O3 2.878(4) . ?
Ba1 N1 2.880(4) . ?
Ba1 N4 2.884(4) 2_667 ?
Ba1 O4 2.925(4) . ?
Ba1 O6 2.941(3) . ?
Ba1 O2 2.965(4) 2_667 ?
Ba1 O5 2.974(3) 2_667 ?
Ba1 O4 2.984(4) 2_677 ?
Ba1 C6 3.318(4) . ?
Ba1 C2 3.331(4) 2_667 ?
O1 C5 1.235(5) . ?
O1 Ba1 2.724(3) 2_577 ?
O2 Ba1 2.965(4) 2_667 ?
O3 C4 1.234(5) . ?
O4 Ba1 2.984(4) 2_677 ?
O6 C6 1.245(5) . ?
O7 C1 1.228(5) . ?
O8 C3 1.224(5) . ?
N1 C6 1.343(6) . ?
N1 C5 1.344(5) . ?
N2 C1 1.368(6) . ?
N2 C5 1.381(6) . ?
N3 C1 1.356(5) . ?
N3 C6 1.396(6) . ?
N4 C2 1.341(6) . ?
N4 C4 1.351(5) . ?
N4 Ba1 2.884(4) 2_667 ?
N5 C3 1.355(5) . ?
N5 C2 1.390(5) . ?
N6 C3 1.360(6) . ?
N6 C4 1.383(6) . ?
C2 O5 1.248(5) . ?
C2 Ba1 3.331(4) 2_667 ?
O5 Ba1 2.974(3) 2_667 ?

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
O1 Ba1 O2 142.51(10) 2_577 . ?
O1 Ba1 O3 65.21(10) 2_577 . ?
O2 Ba1 O3 83.37(10) . . ?
O1 Ba1 N1 80.37(10) 2_577 . ?
O2 Ba1 N1 113.47(10) . . ?
O3 Ba1 N1 77.38(10) . . ?
O1 Ba1 N4 111.57(10) 2_577 2_667 ?
O2 Ba1 N4 66.09(10) . 2_667 ?
O3 Ba1 N4 120.04(10) . 2_667 ?
N1 Ba1 N4 161.51(11) . 2_667 ?
O1 Ba1 O4 145.60(10) 2_577 . ?
O2 Ba1 O4 71.89(10) . . ?
O3 Ba1 O4 140.13(10) . . ?
N1 Ba1 O4 84.32(10) . . ?
N4 Ba1 O4 78.01(11) 2_667 . ?
O1 Ba1 O6 115.07(9) 2_577 . ?
O2 Ba1 O6 67.94(9) . . ?
O3 Ba1 O6 69.53(10) . . ?
N1 Ba1 O6 45.59(9) . . ?
N4 Ba1 O6 130.94(10) 2_667 . ?
O4 Ba1 O6 72.33(10) . . ?
O1 Ba1 O2 73.88(10) 2_577 2_667 ?
O2 Ba1 O2 71.87(11) . 2_667 ?
O3 Ba1 O2 56.89(10) . 2_667 ?
N1 Ba1 O2 133.54(10) . 2_667 ?
N4 Ba1 O2 64.78(10) 2_667 2_667 ?
O4 Ba1 O2 135.88(10) . 2_667 ?
O6 Ba1 O2 115.05(9) . 2_667 ?
O1 Ba1 O5 78.92(9) 2_577 2_667 ?
O2 Ba1 O5 111.10(9) . 2_667 ?
O3 Ba1 O5 131.24(10) . 2_667 ?
N1 Ba1 O5 129.25(9) . 2_667 ?
N4 Ba1 O5 45.25(9) 2_667 2_667 ?
O4 Ba1 O5 87.49(10) . 2_667 ?
O6 Ba1 O5 159.20(10) . 2_667 ?
O2 Ba1 O5 82.85(9) 2_667 2_667 ?
O1 Ba1 O4 71.75(10) 2_577 2_677 ?
O2 Ba1 O4 145.69(10) . 2_677 ?
O3 Ba1 O4 126.02(9) . 2_677 ?
N1 Ba1 O4 64.41(10) . 2_677 ?
N4 Ba1 O4 104.88(10) 2_667 2_677 ?
O4 Ba1 O4 73.86(11) . 2_677 ?
O6 Ba1 O4 103.24(9) . 2_677 ?
O2 Ba1 O4 136.55(9) 2_667 2_677 ?
O5 Ba1 O4 65.20(9) 2_667 2_677 ?
O1 Ba1 C6 98.31(10) 2_577 . ?
O2 Ba1 C6 89.84(10) . . ?
O3 Ba1 C6 71.31(10) . . ?
N1 Ba1 C6 23.70(10) . . ?
N4 Ba1 C6 150.10(11) 2_667 . ?
O4 Ba1 C6 77.72(10) . . ?
O6 Ba1 C6 21.90(9) . . ?
O2 Ba1 C6 126.18(10) 2_667 . ?
O5 Ba1 C6 149.30(9) 2_667 . ?
O4 Ba1 C6 84.76(10) 2_677 . ?
O1 Ba1 C2 93.35(10) 2_577 2_667 ?
O2 Ba1 C2 89.63(10) . 2_667 ?
O3 Ba1 C2 127.00(10) . 2_667 ?
N1 Ba1 C2 149.53(10) . 2_667 ?
N4 Ba1 C2 23.54(10) 2_667 2_667 ?
O4 Ba1 C2 84.50(10) . 2_667 ?
O6 Ba1 C2 151.58(10) . 2_667 ?
O2 Ba1 C2 70.98(10) 2_667 2_667 ?
O5 Ba1 C2 21.91(9) 2_667 2_667 ?
O4 Ba1 C2 85.26(10) 2_677 2_667 ?
C6 Ba1 C2 161.45(10) . 2_667 ?
C5 O1 Ba1 136.4(3) . 2_577 ?
Ba1 O2 Ba1 108.13(11) . 2_667 ?
C4 O3 Ba1 116.1(3) . . ?
Ba1 O4 Ba1 106.14(11) . 2_677 ?
C6 O6 Ba1 96.3(3) . . ?
C6 N1 C5 119.5(4) . . ?
C6 N1 Ba1 96.7(2) . . ?
C5 N1 Ba1 143.7(3) . . ?
C1 N2 C5 124.1(4) . . ?
C1 N3 C6 122.7(4) . . ?
C2 N4 C4 119.7(4) . . ?
C2 N4 Ba1 97.2(2) . 2_667 ?
C4 N4 Ba1 141.0(3) . 2_667 ?
C3 N5 C2 123.0(4) . . ?
C3 N6 C4 124.5(4) . . ?
O7 C1 N3 121.9(4) . . ?
O7 C1 N2 123.7(4) . . ?
N3 C1 N2 114.4(4) . . ?
O5 C2 N4 121.1(4) . . ?
O5 C2 N5 118.9(4) . . ?
N4 C2 N5 120.0(4) . . ?
O5 C2 Ba1 62.8(2) . 2_667 ?
N4 C2 Ba1 59.2(2) . 2_667 ?
N5 C2 Ba1 170.3(3) . 2_667 ?
O8 C3 N5 122.9(4) . . ?
O8 C3 N6 122.7(4) . . ?
N5 C3 N6 114.4(4) . . ?
O3 C4 N4 123.8(4) . . ?
O3 C4 N6 117.9(4) . . ?
N4 C4 N6 118.4(4) . . ?
O1 C5 N1 122.6(4) . . ?
O1 C5 N2 118.2(4) . . ?
N1 C5 N2 119.1(4) . . ?
O6 C6 N1 121.3(4) . . ?
O6 C6 N3 118.6(4) . . ?
N1 C6 N3 120.1(4) . . ?
O6 C6 Ba1 61.8(2) . . ?
N1 C6 Ba1 59.6(2) . . ?
N3 C6 Ba1 178.4(3) . . ?
C2 O5 Ba1 95.3(3) . 2_667 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.184
####################################################################### 
# 
# 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_exp_4966
_database_code_depnum_ccdc_archive 'CCDC 2007588'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H4 N6 O8 Sr'
_chemical_formula_weight         375.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.6699(2)
_cell_length_b                   9.1106(2)
_cell_length_c                   9.8048(3)
_cell_angle_alpha                87.590(2)
_cell_angle_beta                 74.371(2)
_cell_angle_gamma                84.841(2)
_cell_volume                     571.35(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    4.778
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14748
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2342
_reflns_number_gt                2205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0219P)²+0.1412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2342
_refine_ls_number_parameters     202
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.09015(2) 0.518046(15) 0.203863(15) 0.01653(6) Uani 1 1 d . . .
C1 C 0.8068(3) 0.16837(17) -0.07132(17) 0.0169(3) Uani 1 1 d . . .
C2 C 0.6255(3) 0.00913(17) 0.11481(17) 0.0164(3) Uani 1 1 d . . .
C3 C 0.5554(3) 0.27537(17) 0.11630(17) 0.0173(3) Uani 1 1 d . . .
C4 C 0.2173(3) 0.70124(17) 0.47662(18) 0.0180(3) Uani 1 1 d . . .
C5 C 0.0613(3) 0.80152(17) 0.69717(18) 0.0174(3) Uani 1 1 d . . .
C6 C 0.2413(3) 0.96050(17) 0.51012(17) 0.0177(3) Uani 1 1 d . . .
N1 N 0.6972(2) 0.28939(14) -0.00817(15) 0.0184(3) Uani 1 1 d . . .
N2 N 0.7681(2) 0.03028(14) -0.01092(15) 0.0172(3) Uani 1 1 d . . .
H2 H 0.8376 -0.0456 -0.0550 0.021 Uiso 1 1 calc R . .
N3 N 0.5243(2) 0.13580(15) 0.17717(15) 0.0190(3) Uani 1 1 d . . .
H3 H 0.4362 0.1290 0.2589 0.023 Uiso 1 1 calc R . .
N4 N 0.1068(2) 0.68522(15) 0.61202(15) 0.0200(3) Uani 1 1 d . . .
N5 N 0.1247(2) 0.93851(14) 0.64500(15) 0.0184(3) Uani 1 1 d . . .
H5 H 0.0887 1.0126 0.7003 0.022 Uiso 1 1 calc R . .
N6 N 0.2902(2) 0.83793(15) 0.43015(15) 0.0210(3) Uani 1 1 d . . .
H6 H 0.3709 0.8451 0.3458 0.025 Uiso 1 1 calc R . .
O1 O 0.9441(2) 0.17846(13) -0.18464(13) 0.0245(3) Uani 1 1 d . . .
O2 O 0.45099(19) 0.38244(12) 0.18201(13) 0.0230(3) Uani 1 1 d . . .
O3 O 0.59045(19) -0.11416(12) 0.16666(13) 0.0229(3) Uani 1 1 d . . .
O4 O 0.2607(2) 0.59982(12) 0.39081(13) 0.0235(3) Uani 1 1 d . . .
O5 O 0.2955(2) 1.08277(12) 0.46403(13) 0.0253(3) Uani 1 1 d . . .
O6 O -0.0394(2) 0.78870(13) 0.82338(13) 0.0247(3) Uani 1 1 d . . .
O7 O -0.2191(2) 0.58551(14) 0.08018(14) 0.0237(3) Uani 1 1 d D . .
O8 O -0.2224(2) 0.63659(14) 0.39989(15) 0.0322(3) Uani 1 1 d D . .
H7A H -0.325(3) 0.540(3) 0.119(3) 0.048 Uiso 1 1 d D . .
H7B H -0.257(4) 0.6756(19) 0.102(3) 0.048 Uiso 1 1 d D . .
H8A H -0.245(4) 0.723(2) 0.433(3) 0.048 Uiso 1 1 d D . .
H8B H -0.248(4) 0.581(2) 0.474(2) 0.048 Uiso 1 1 d 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
Sr1 O2 2.5640(12) . ?
Sr1 O4 2.5689(12) . ?
Sr1 O8 2.6109(13) . ?
Sr1 O7 2.6761(13) . ?
Sr1 N4 2.7006(14) 2_566 ?
Sr1 N1 2.7331(14) 2_665 ?
Sr1 O1 2.7566(11) 2_665 ?
Sr1 O7 2.8584(13) 2_565 ?
Sr1 O6 2.8771(12) 2_566 ?
Sr1 C1 3.1438(16) 2_665 ?
Sr1 C5 3.1940(16) 2_566 ?
Sr1 Sr1 4.5064(3) 2_565 ?
C1 O1 1.241(2) . ?
C1 N1 1.342(2) . ?
C1 N2 1.383(2) . ?
C1 Sr1 3.1438(16) 2_665 ?
C2 O3 1.229(2) . ?
C2 N2 1.358(2) . ?
C2 N3 1.363(2) . ?
C3 O2 1.2411(19) . ?
C3 N1 1.337(2) . ?
C3 N3 1.390(2) . ?
C4 O4 1.238(2) . ?
C4 N4 1.343(2) . ?
C4 N6 1.392(2) . ?
C5 O6 1.245(2) . ?
C5 N4 1.339(2) . ?
C5 N5 1.387(2) . ?
C5 Sr1 3.1940(16) 2_566 ?
C6 O5 1.232(2) . ?
C6 N6 1.356(2) . ?
C6 N5 1.358(2) . ?
N1 Sr1 2.7331(14) 2_665 ?
N4 Sr1 2.7006(14) 2_566 ?
O1 Sr1 2.7566(11) 2_665 ?
O6 Sr1 2.8771(12) 2_566 ?
O7 Sr1 2.8584(13) 2_565 ?

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 Sr1 O4 67.88(4) . . ?
O2 Sr1 O8 138.85(4) . . ?
O4 Sr1 O8 75.93(4) . . ?
O2 Sr1 O7 146.35(4) . . ?
O4 Sr1 O7 144.09(4) . . ?
O8 Sr1 O7 74.00(4) . . ?
O2 Sr1 N4 92.87(4) . 2_566 ?
O4 Sr1 N4 90.20(4) . 2_566 ?
O8 Sr1 N4 67.78(4) . 2_566 ?
O7 Sr1 N4 96.19(4) . 2_566 ?
O2 Sr1 N1 84.78(4) . 2_665 ?
O4 Sr1 N1 91.09(4) . 2_665 ?
O8 Sr1 N1 115.52(4) . 2_665 ?
O7 Sr1 N1 84.54(4) . 2_665 ?
N4 Sr1 N1 176.67(4) 2_566 2_665 ?
O2 Sr1 O1 118.99(4) . 2_665 ?
O4 Sr1 O1 75.62(4) . 2_665 ?
O8 Sr1 O1 67.43(4) . 2_665 ?
O7 Sr1 O1 75.02(4) . 2_665 ?
N4 Sr1 O1 135.05(4) 2_566 2_665 ?
N1 Sr1 O1 48.28(4) 2_665 2_665 ?
O2 Sr1 O7 75.53(4) . 2_565 ?
O4 Sr1 O7 137.99(4) . 2_565 ?
O8 Sr1 O7 144.79(4) . 2_565 ?
O7 Sr1 O7 71.02(4) . 2_565 ?
N4 Sr1 O7 112.01(4) 2_566 2_565 ?
N1 Sr1 O7 65.13(4) 2_665 2_565 ?
O1 Sr1 O7 106.48(4) 2_665 2_565 ?
O2 Sr1 O6 74.16(4) . 2_566 ?
O4 Sr1 O6 120.38(4) . 2_566 ?
O8 Sr1 O6 110.24(4) . 2_566 ?
O7 Sr1 O6 88.52(4) . 2_566 ?
N4 Sr1 O6 47.36(4) 2_566 2_566 ?
N1 Sr1 O6 129.50(4) 2_665 2_566 ?
O1 Sr1 O6 163.43(4) 2_665 2_566 ?
O7 Sr1 O6 65.34(3) 2_565 2_566 ?
O2 Sr1 C1 103.60(4) . 2_665 ?
O4 Sr1 C1 82.98(4) . 2_665 ?
O8 Sr1 C1 90.39(4) . 2_665 ?
O7 Sr1 C1 78.06(4) . 2_665 ?
N4 Sr1 C1 158.14(4) 2_566 2_665 ?
N1 Sr1 C1 25.18(4) 2_665 2_665 ?
O1 Sr1 C1 23.10(4) 2_665 2_665 ?
O7 Sr1 C1 86.31(4) 2_565 2_665 ?
O6 Sr1 C1 151.38(4) 2_566 2_665 ?
O2 Sr1 C5 82.26(4) . 2_566 ?
O4 Sr1 C5 106.28(4) . 2_566 ?
O8 Sr1 C5 89.90(4) . 2_566 ?
O7 Sr1 C5 92.91(4) . 2_566 ?
N4 Sr1 C5 24.46(4) 2_566 2_566 ?
N1 Sr1 C5 152.37(4) 2_665 2_566 ?
O1 Sr1 C5 156.37(4) 2_665 2_566 ?
O7 Sr1 C5 87.99(4) 2_565 2_566 ?
O6 Sr1 C5 22.91(4) 2_566 2_566 ?
C1 Sr1 C5 170.51(4) 2_665 2_566 ?
O2 Sr1 Sr1 109.63(3) . 2_565 ?
O4 Sr1 Sr1 162.23(3) . 2_565 ?
O8 Sr1 Sr1 110.77(4) . 2_565 ?
O7 Sr1 Sr1 36.86(3) . 2_565 ?
N4 Sr1 Sr1 107.56(3) 2_566 2_565 ?
N1 Sr1 Sr1 71.14(3) 2_665 2_565 ?
O1 Sr1 Sr1 91.52(3) 2_665 2_565 ?
O7 Sr1 Sr1 34.16(3) 2_565 2_565 ?
O6 Sr1 Sr1 73.74(3) 2_566 2_565 ?
C1 Sr1 Sr1 80.58(3) 2_665 2_565 ?
C5 Sr1 Sr1 90.45(3) 2_566 2_565 ?
O1 C1 N1 120.64(14) . . ?
O1 C1 N2 118.96(14) . . ?
N1 C1 N2 120.40(14) . . ?
O1 C1 Sr1 60.65(8) . 2_665 ?
N1 C1 Sr1 60.04(8) . 2_665 ?
N2 C1 Sr1 177.78(12) . 2_665 ?
O3 C2 N2 122.46(14) . . ?
O3 C2 N3 123.27(15) . . ?
N2 C2 N3 114.26(14) . . ?
O2 C3 N1 122.80(15) . . ?
O2 C3 N3 117.92(15) . . ?
N1 C3 N3 119.27(14) . . ?
O4 C4 N4 123.36(15) . . ?
O4 C4 N6 117.94(15) . . ?
N4 C4 N6 118.70(14) . . ?
O6 C5 N4 120.71(15) . . ?
O6 C5 N5 119.17(14) . . ?
N4 C5 N5 120.11(15) . . ?
O6 C5 Sr1 64.10(8) . 2_566 ?
N4 C5 Sr1 56.65(8) . 2_566 ?
N5 C5 Sr1 175.96(12) . 2_566 ?
O5 C6 N6 122.88(15) . . ?
O5 C6 N5 122.41(15) . . ?
N6 C6 N5 114.70(14) . . ?
C3 N1 C1 119.22(14) . . ?
C3 N1 Sr1 145.67(10) . 2_665 ?
C1 N1 Sr1 94.78(10) . 2_665 ?
C2 N2 C1 122.99(13) . . ?
C2 N3 C3 123.77(14) . . ?
C5 N4 C4 119.71(14) . . ?
C5 N4 Sr1 98.89(10) . 2_566 ?
C4 N4 Sr1 141.37(11) . 2_566 ?
C6 N5 C5 122.73(14) . . ?
C6 N6 C4 123.79(14) . . ?
C1 O1 Sr1 96.25(9) . 2_665 ?
C3 O2 Sr1 136.67(11) . . ?
C4 O4 Sr1 133.52(11) . . ?
C5 O6 Sr1 92.99(9) . 2_566 ?
Sr1 O7 Sr1 108.98(4) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_exp_3304
_database_code_depnum_ccdc_archive 'CCDC 2007589'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-06-02 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H20 Mg N6 O14'
_chemical_formula_weight         424.59

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'
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'
H H 0.0000 0.0000 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.91590(10)
_cell_length_b                   10.5433(2)
_cell_length_c                   11.8334(2)
_cell_angle_alpha                85.702(2)
_cell_angle_beta                 83.397(2)
_cell_angle_gamma                79.848(2)
_cell_volume                     842.39(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21418
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3442
_reflns_number_gt                3120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.1684P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3442
_refine_ls_number_parameters     295
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.0000 1.0000 0.02032(14) Uani 1 2 d S . .
Mg2 Mg 0.5000 0.0000 0.5000 0.02025(14) Uani 1 2 d S . .
C1 C 0.76979(18) 0.60135(11) 0.69589(10) 0.0229(2) Uani 1 1 d . . .
C2 C 0.73785(17) 0.39841(11) 0.80084(10) 0.0214(2) Uani 1 1 d . . .
C3 C 0.74388(19) 0.40901(11) 0.60443(10) 0.0257(3) Uani 1 1 d . . .
C4 C 0.76431(18) 0.60182(11) 0.08850(10) 0.0233(2) Uani 1 1 d . . .
C5 C 0.75583(17) 0.60946(11) 0.28419(10) 0.0226(2) Uani 1 1 d . . .
C6 C 0.72814(17) 0.40819(11) 0.20648(10) 0.0219(2) Uani 1 1 d . . .
N1 N 0.75726(16) 0.52756(9) 0.79469(8) 0.0249(2) Uani 1 1 d . . .
H1 H 0.7616 0.5630 0.8573 0.030 Uiso 1 1 calc R . .
N2 N 0.73705(15) 0.47967(9) 0.29563(8) 0.0242(2) Uani 1 1 d . . .
H2 H 0.7308 0.4429 0.3630 0.029 Uiso 1 1 calc R . .
N3 N 0.76030(17) 0.53899(10) 0.60112(8) 0.0272(2) Uani 1 1 d . . .
H3 H 0.7646 0.5815 0.5362 0.033 Uiso 1 1 calc R . .
N4 N 0.77118(16) 0.66829(9) 0.17935(8) 0.0244(2) Uani 1 1 d . . .
N5 N 0.73341(16) 0.34025(10) 0.70449(9) 0.0251(2) Uani 1 1 d . . .
N6 N 0.73971(16) 0.47343(10) 0.10298(8) 0.0250(2) Uani 1 1 d . . .
H6 H 0.7314 0.4332 0.0436 0.030 Uiso 1 1 calc R . .
O1 O 0.72434(14) 0.34371(8) 0.89744(7) 0.0287(2) Uani 1 1 d . . .
O2 O 0.38003(16) -0.15641(9) 0.57175(8) 0.0334(2) Uani 1 1 d D . .
O3 O 0.71061(14) 0.29343(8) 0.21764(8) 0.0301(2) Uani 1 1 d . . .
O4 O 0.78825(15) 0.71528(8) 0.69472(8) 0.0329(2) Uani 1 1 d . . .
O5 O 0.73900(18) 0.36147(9) 0.51249(8) 0.0416(3) Uani 1 1 d . . .
O6 O 0.75902(15) 0.66516(9) 0.37218(7) 0.0315(2) Uani 1 1 d . . .
O7 O 0.55583(15) 0.92698(10) 0.83560(9) 0.0354(2) Uani 1 1 d D . .
O8 O 0.46281(15) 0.08740(9) 0.64927(8) 0.0318(2) Uani 1 1 d D . .
O9 O 0.94115(14) 0.09038(10) 0.65427(8) 0.0312(2) Uani 1 1 d D . .
O10 O 0.78033(16) 0.64960(9) -0.01053(8) 0.0343(2) Uani 1 1 d . . .
O11 O 0.28499(13) -0.09205(9) 1.03376(8) 0.0287(2) Uani 1 1 d D . .
O12 O 0.21683(13) 0.08867(9) 0.46370(8) 0.0271(2) Uani 1 1 d D . .
O13 O 0.02993(14) 0.15244(8) 1.08916(8) 0.0291(2) Uani 1 1 d D . .
O14 O 0.11831(14) 0.08429(9) 0.85240(8) 0.0273(2) Uani 1 1 d D . .
H12A H 0.202(3) 0.1558(15) 0.4229(14) 0.041 Uiso 1 1 d D . .
H13A H -0.070(2) 0.1850(17) 1.1336(14) 0.041 Uiso 1 1 d D . .
H14A H 0.069(2) 0.0772(17) 0.7902(13) 0.041 Uiso 1 1 d D . .
H2A H 0.358(3) -0.1826(17) 0.6368(13) 0.041 Uiso 1 1 d D . .
H8A H 0.389(2) 0.1612(15) 0.6559(15) 0.041 Uiso 1 1 d D . .
H13B H 0.094(2) 0.2128(15) 1.0591(14) 0.041 Uiso 1 1 d D . .
H11A H 0.296(3) -0.1676(15) 1.0646(15) 0.041 Uiso 1 1 d D . .
H2B H 0.347(2) -0.2077(16) 0.5309(14) 0.041 Uiso 1 1 d D . .
H14B H 0.150(2) 0.1582(15) 0.8472(15) 0.041 Uiso 1 1 d D . .
H8B H 0.467(2) 0.0482(16) 0.7144(13) 0.041 Uiso 1 1 d D . .
H11B H 0.333(2) -0.0540(17) 1.0787(14) 0.041 Uiso 1 1 d D . .
H7A H 0.633(2) 0.8616(15) 0.8148(15) 0.041 Uiso 1 1 d D . .
H7B H 0.470(2) 0.9068(17) 0.8848(14) 0.041 Uiso 1 1 d D . .
H9A H 0.867(2) 0.1604(15) 0.6660(15) 0.041 Uiso 1 1 d D . .
H9B H 0.882(2) 0.0383(16) 0.6348(15) 0.041 Uiso 1 1 d D . .
H12B H 0.127(2) 0.1003(17) 0.5180(14) 0.041 Uiso 1 1 d 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
Mg1 O13 2.0398(9) 2_557 ?
Mg1 O13 2.0398(9) . ?
Mg1 O14 2.0506(9) 2_557 ?
Mg1 O14 2.0506(9) . ?
Mg1 O11 2.1059(9) 2_557 ?
Mg1 O11 2.1059(9) . ?
Mg2 O8 2.0226(9) 2_656 ?
Mg2 O8 2.0226(9) . ?
Mg2 O2 2.0589(9) . ?
Mg2 O2 2.0589(9) 2_656 ?
Mg2 O12 2.0932(9) 2_656 ?
Mg2 O12 2.0932(9) . ?
C1 O4 1.2290(15) . ?
C1 N3 1.3554(16) . ?
C1 N1 1.3579(15) . ?
C2 O1 1.2425(15) . ?
C2 N5 1.3402(16) . ?
C2 N1 1.3874(15) . ?
C3 O5 1.2378(16) . ?
C3 N5 1.3427(16) . ?
C3 N3 1.3922(16) . ?
C4 O10 1.2412(15) . ?
C4 N4 1.3363(16) . ?
C4 N6 1.3894(15) . ?
C5 O6 1.2373(15) . ?
C5 N4 1.3464(16) . ?
C5 N2 1.3924(15) . ?
C6 O3 1.2329(15) . ?
C6 N2 1.3547(16) . ?
C6 N6 1.3602(15) . ?

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
O13 Mg1 O13 180.0 2_557 . ?
O13 Mg1 O14 90.87(4) 2_557 2_557 ?
O13 Mg1 O14 89.13(4) . 2_557 ?
O13 Mg1 O14 89.13(4) 2_557 . ?
O13 Mg1 O14 90.87(4) . . ?
O14 Mg1 O14 180.0 2_557 . ?
O13 Mg1 O11 89.83(4) 2_557 2_557 ?
O13 Mg1 O11 90.17(4) . 2_557 ?
O14 Mg1 O11 89.78(4) 2_557 2_557 ?
O14 Mg1 O11 90.22(4) . 2_557 ?
O13 Mg1 O11 90.17(4) 2_557 . ?
O13 Mg1 O11 89.83(4) . . ?
O14 Mg1 O11 90.22(4) 2_557 . ?
O14 Mg1 O11 89.78(4) . . ?
O11 Mg1 O11 180.0 2_557 . ?
O8 Mg2 O8 180.0 2_656 . ?
O8 Mg2 O2 86.97(4) 2_656 . ?
O8 Mg2 O2 93.03(4) . . ?
O8 Mg2 O2 93.03(4) 2_656 2_656 ?
O8 Mg2 O2 86.97(4) . 2_656 ?
O2 Mg2 O2 180.00(3) . 2_656 ?
O8 Mg2 O12 90.61(4) 2_656 2_656 ?
O8 Mg2 O12 89.39(4) . 2_656 ?
O2 Mg2 O12 91.51(4) . 2_656 ?
O2 Mg2 O12 88.49(4) 2_656 2_656 ?
O8 Mg2 O12 89.39(4) 2_656 . ?
O8 Mg2 O12 90.61(4) . . ?
O2 Mg2 O12 88.49(4) . . ?
O2 Mg2 O12 91.51(4) 2_656 . ?
O12 Mg2 O12 180.0 2_656 . ?
O4 C1 N3 123.85(11) . . ?
O4 C1 N1 121.59(11) . . ?
N3 C1 N1 114.55(10) . . ?
O1 C2 N5 123.90(11) . . ?
O1 C2 N1 116.85(10) . . ?
N5 C2 N1 119.25(10) . . ?
O5 C3 N5 122.48(11) . . ?
O5 C3 N3 117.31(11) . . ?
N5 C3 N3 120.21(11) . . ?
O10 C4 N4 122.75(11) . . ?
O10 C4 N6 117.36(11) . . ?
N4 C4 N6 119.89(10) . . ?
O6 C5 N4 123.04(11) . . ?
O6 C5 N2 117.69(11) . . ?
N4 C5 N2 119.27(10) . . ?
O3 C6 N2 123.06(11) . . ?
O3 C6 N6 122.43(11) . . ?
N2 C6 N6 114.51(10) . . ?
C1 N1 C2 123.98(10) . . ?
C6 N2 C5 123.61(10) . . ?
C1 N3 C3 122.76(10) . . ?
C4 N4 C5 119.45(10) . . ?
C2 N5 C3 119.22(10) . . ?
C6 N6 C4 123.23(10) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.054
