# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2277765'
loop_
_audit_author_name
_audit_author_address
'Xiaoguang Du'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 N7 O6 Sr0.5, H2 O'
_chemical_formula_sum            'C6 H10 N7 O7 Sr0.50'
_chemical_formula_weight         336.02
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   11.898(2)
_cell_length_b                   63.422(9)
_cell_length_c                   6.0255(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4546.8(13)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    1909
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.477
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.3819
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.5306.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            15400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_min         2.569
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1722
_reflns_number_total             2524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2524
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+12.9794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 O3-H3B
 0.86 with sigma of 0.02
4.a Free rotating group:
 O7(H7A,H7B)
4.b Rotating group:
 O4(H4A,H4B), O2(H2A,H2B), O3(H3A)
4.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.250000 0.250000 0.0850(2) 0.0296(4) Uani 1 2 d S T P . .
O1 O 0.4042(6) 0.27486(10) 0.2585(11) 0.0220(17) Uani 1 1 d . . . . .
O4 O 0.0918(6) 0.24942(9) -0.1953(12) 0.0224(16) Uani 1 1 d . . . . .
H4A H 0.024896 0.251607 -0.130841 0.034 Uiso 1 1 d GR . . . .
H4B H 0.083470 0.236545 -0.254688 0.034 Uiso 1 1 d GR . . . .
O2 O 0.3355(6) 0.23131(10) 0.4082(12) 0.0257(18) Uani 1 1 d . . . . .
H2A H 0.388948 0.222824 0.363196 0.039 Uiso 1 1 d GR . . . .
H2B H 0.286894 0.222662 0.469155 0.039 Uiso 1 1 d GR . . . .
O7 O 0.6380(6) 0.34634(10) 0.5737(13) 0.0254(17) Uani 1 1 d . . . . .
H7A H 0.614791 0.358845 0.550273 0.038 Uiso 1 1 d G . . . .
H7B H 0.629959 0.340123 0.449734 0.038 Uiso 1 1 d G . . . .
O5 O 0.5902(7) 0.32330(10) 1.1962(13) 0.0249(17) Uani 1 1 d . . . . .
O6 O 0.2295(6) 0.37477(10) 0.5012(12) 0.0258(18) Uani 1 1 d . . . . .
N1 N 0.4646(7) 0.28967(11) 0.5749(16) 0.0196(18) Uani 1 1 d . . . . .
N4 N 0.4054(7) 0.32418(11) 0.6506(13) 0.0116(18) Uani 1 1 d . . . . .
O3 O 0.2643(7) 0.21104(12) -0.0728(14) 0.0324(19) Uani 1 1 d D . . . .
H3A H 0.316574 0.210450 -0.169617 0.049 Uiso 1 1 d GR . . . .
N5 N 0.2888(7) 0.34201(12) 0.4120(14) 0.020(2) Uani 1 1 d . . . . .
H5 H 0.252018 0.342706 0.289416 0.024 Uiso 1 1 calc R . . . .
N6 N 0.4701(7) 0.34053(12) 0.9671(14) 0.019(2) Uani 1 1 d . . . . .
H6 H 0.468938 0.350983 1.057957 0.023 Uiso 1 1 calc R . . . .
N3 N 0.5335(8) 0.30604(13) 0.8870(14) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.3395(7) 0.30785(11) 0.3259(15) 0.0184(18) Uani 1 1 d . . . . .
N7 N 0.3533(7) 0.35921(12) 0.7353(14) 0.0199(19) Uani 1 1 d . . . . .
C3 C 0.3442(8) 0.32393(14) 0.4569(17) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.4704(9) 0.30622(15) 0.7047(17) 0.015(2) Uani 1 1 d . . . . .
C1 C 0.4021(8) 0.29020(15) 0.3843(18) 0.019(2) Uani 1 1 d . . . . .
C6 C 0.2871(8) 0.35934(15) 0.5478(18) 0.018(2) Uani 1 1 d . . . . .
C4 C 0.5358(9) 0.32280(14) 1.0224(15) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.4091(9) 0.34198(14) 0.7798(16) 0.018(2) Uani 1 1 d . . . . .
H3B H 0.231(8) 0.2040(15) 0.028(14) 0.03(4) 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 2.635(7) 14 ?
Sr1 O1 2.635(7) . ?
Sr1 O4 2.529(7) 14 ?
Sr1 O4 2.529(7) . ?
Sr1 O2 2.497(7) 14 ?
Sr1 O2 2.497(7) . ?
Sr1 O3 2.653(8) 14 ?
Sr1 O3 2.653(8) . ?
O1 C1 1.234(11) . ?
O5 C4 1.232(12) . ?
O6 C6 1.227(11) . ?
N1 C2 1.311(13) . ?
N1 C1 1.368(14) . ?
N4 C3 1.376(12) . ?
N4 C2 1.414(12) . ?
N4 C5 1.373(11) . ?
N5 C3 1.350(12) . ?
N5 C6 1.370(13) . ?
N6 C4 1.410(12) . ?
N6 C5 1.345(13) . ?
N3 C2 1.331(13) . ?
N3 C4 1.340(12) . ?
N2 C3 1.291(12) . ?
N2 C1 1.390(12) . ?
N7 C6 1.377(13) . ?
N7 C5 1.306(12) . ?

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 O1 133.2(3) 14 . ?
O1 Sr1 O3 130.9(2) . . ?
O1 Sr1 O3 130.9(2) 14 14 ?
O1 Sr1 O3 68.3(2) 14 . ?
O1 Sr1 O3 68.3(2) . 14 ?
O4 Sr1 O1 74.8(2) 14 . ?
O4 Sr1 O1 74.8(2) . 14 ?
O4 Sr1 O1 142.36(19) 14 14 ?
O4 Sr1 O1 142.36(19) . . ?
O4 Sr1 O4 96.2(3) 14 . ?
O4 Sr1 O3 74.1(2) . 14 ?
O4 Sr1 O3 78.2(2) . . ?
O4 Sr1 O3 78.2(2) 14 14 ?
O4 Sr1 O3 74.1(2) 14 . ?
O2 Sr1 O1 72.0(2) . . ?
O2 Sr1 O1 72.0(2) 14 14 ?
O2 Sr1 O1 71.9(2) 14 . ?
O2 Sr1 O1 71.9(2) . 14 ?
O2 Sr1 O4 103.0(2) . 14 ?
O2 Sr1 O4 144.8(2) 14 14 ?
O2 Sr1 O4 103.0(2) 14 . ?
O2 Sr1 O4 144.8(2) . . ?
O2 Sr1 O2 77.5(3) . 14 ?
O2 Sr1 O3 138.4(2) 14 . ?
O2 Sr1 O3 138.4(2) . 14 ?
O2 Sr1 O3 79.1(2) . . ?
O2 Sr1 O3 79.1(2) 14 14 ?
O3 Sr1 O3 138.0(4) . 14 ?
C1 O1 Sr1 134.6(7) . . ?
C2 N1 C1 120.6(8) . . ?
C3 N4 C2 118.4(8) . . ?
C5 N4 C3 120.5(8) . . ?
C5 N4 C2 121.0(8) . . ?
C3 N5 C6 124.7(9) . . ?
C5 N6 C4 123.5(8) . . ?
C2 N3 C4 120.5(9) . . ?
C3 N2 C1 117.3(9) . . ?
C5 N7 C6 117.7(9) . . ?
N5 C3 N4 114.8(8) . . ?
N2 C3 N4 123.4(9) . . ?
N2 C3 N5 121.9(9) . . ?
N1 C2 N4 118.6(9) . . ?
N1 C2 N3 121.0(9) . . ?
N3 C2 N4 120.4(9) . . ?
O1 C1 N1 119.0(8) . . ?
O1 C1 N2 119.4(9) . . ?
N1 C1 N2 121.6(9) . . ?
O6 C6 N5 120.8(9) . . ?
O6 C6 N7 120.8(9) . . ?
N5 C6 N7 118.4(9) . . ?
O5 C4 N6 118.1(9) . . ?
O5 C4 N3 123.3(9) . . ?
N3 C4 N6 118.5(8) . . ?
N6 C5 N4 115.9(8) . . ?
N7 C5 N4 123.7(9) . . ?
N7 C5 N6 120.3(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2277766'
loop_
_audit_author_name
_audit_author_address
'Xiaoguang Du'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2023-06-29 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8 Ca0.5 N7 O6, H2 O'
_chemical_formula_sum            'C6 H10 Ca0.50 N7 O7'
_chemical_formula_weight         312.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   11.749(7)
_cell_length_b                   63.01(4)
_cell_length_c                   5.978(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4426(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1090 before and 0.0808 after correction.
The Ratio of minimum to maximum transmission is 0.6977.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            22594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.311
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1656
_reflns_number_total             2498
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7B
 0.86 with sigma of 0.02
3.a Free rotating group:
 O4(H4A,H4B)
3.b Rotating group:
 O5(H5A), O7(H7A), O6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.750000 0.250000 0.9134(3) 0.0256(4) Uani 1 2 d S T P . .
O1 O 0.5961(3) 0.27433(6) 0.7492(7) 0.0280(11) Uani 1 1 d . . . . .
O5 O 0.9003(3) 0.24948(6) 1.1910(8) 0.0273(10) Uani 1 1 d . . . . .
H5A H 0.906570 0.236887 1.248596 0.041 Uiso 1 1 d GR . . . .
O7 O 0.6676(4) 0.23185(7) 0.6067(7) 0.0333(12) Uani 1 1 d D . . . .
H7A H 0.631757 0.220750 0.653836 0.050 Uiso 1 1 d GR . . . .
O6 O 0.7634(4) 0.28740(6) 1.0713(8) 0.0367(12) Uani 1 1 d . . . . .
H6A H 0.829403 0.289337 1.140609 0.055 Uiso 1 1 d GR . . . .
H6B H 0.712919 0.289438 1.180020 0.055 Uiso 1 1 d GR . . . .
O2 O 0.7686(4) 0.37475(6) 0.5099(7) 0.0332(11) Uani 1 1 d . . . . .
O4 O 0.8623(4) 0.34627(6) 0.9344(8) 0.0356(11) Uani 1 1 d . . . . .
H4A H 0.870624 0.359571 0.951585 0.053 Uiso 1 1 d G . . . .
H4B H 0.875103 0.341079 1.063097 0.053 Uiso 1 1 d G . . . .
O3 O 0.4074(4) 0.32285(6) -0.1910(8) 0.0338(11) Uani 1 1 d . . . . .
N6 N 0.7120(4) 0.34160(7) 0.5972(8) 0.0234(12) Uani 1 1 d . . . . .
H6 H 0.751320 0.342148 0.718436 0.028 Uiso 1 1 calc R . . . .
N3 N 0.6607(4) 0.30747(7) 0.6834(9) 0.0238(12) Uani 1 1 d . . . . .
N5 N 0.5274(4) 0.34025(8) 0.0386(8) 0.0252(12) Uani 1 1 d . . . . .
H5 H 0.526660 0.350904 -0.051251 0.030 Uiso 1 1 calc R . . . .
N2 N 0.4656(4) 0.30554(7) 0.1186(9) 0.0256(12) Uani 1 1 d . . . . .
N4 N 0.5932(4) 0.32367(6) 0.3553(8) 0.0201(11) Uani 1 1 d . . . . .
N1 N 0.5331(4) 0.28913(7) 0.4307(9) 0.0245(11) Uani 1 1 d . . . . .
N7 N 0.6452(4) 0.35917(7) 0.2726(8) 0.0240(12) Uani 1 1 d . . . . .
C4 C 0.6560(5) 0.32354(8) 0.5511(11) 0.0197(12) Uani 1 1 d . . . . .
C6 C 0.7103(5) 0.35939(9) 0.4611(11) 0.0239(14) Uani 1 1 d . . . . .
C1 C 0.5960(5) 0.28979(8) 0.6220(12) 0.0251(14) Uani 1 1 d . . . . .
C3 C 0.4632(5) 0.32238(9) -0.0189(10) 0.0252(15) Uani 1 1 d . . . . .
C5 C 0.5898(5) 0.34179(9) 0.2243(10) 0.0222(13) Uani 1 1 d . . . . .
C2 C 0.5296(5) 0.30585(8) 0.3014(10) 0.0225(14) Uani 1 1 d . . . . .
H5B H 0.965(7) 0.2560(11) 1.192(17) 0.08(3) Uiso 1 1 d . . . . .
H7B H 0.652(6) 0.2395(10) 0.487(9) 0.06(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
Ca1 O1 2.566(4) 14_655 ?
Ca1 O1 2.566(4) . ?
Ca1 O5 2.424(4) 14_655 ?
Ca1 O5 2.424(4) . ?
Ca1 O7 2.368(5) 14_655 ?
Ca1 O7 2.368(5) . ?
Ca1 O6 2.544(4) 14_655 ?
Ca1 O6 2.544(4) . ?
O1 C1 1.236(7) . ?
O2 C6 1.221(6) . ?
O3 C3 1.220(7) . ?
N6 C4 1.343(7) . ?
N6 C6 1.385(7) . ?
N3 C4 1.287(7) . ?
N3 C1 1.397(7) . ?
N5 C3 1.399(7) . ?
N5 C5 1.334(7) . ?
N2 C3 1.343(7) . ?
N2 C2 1.327(8) . ?
N4 C4 1.384(7) . ?
N4 C5 1.385(7) . ?
N4 C2 1.387(7) . ?
N1 C1 1.363(8) . ?
N1 C2 1.308(7) . ?
N7 C6 1.362(8) . ?
N7 C5 1.306(7) . ?

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 Ca1 O1 135.0(2) 14_655 . ?
O5 Ca1 O1 141.59(13) . . ?
O5 Ca1 O1 141.59(13) 14_655 14_655 ?
O5 Ca1 O1 74.95(14) 14_655 . ?
O5 Ca1 O1 74.95(14) . 14_655 ?
O5 Ca1 O5 93.5(2) 14_655 . ?
O5 Ca1 O6 77.18(14) . 14_655 ?
O5 Ca1 O6 73.33(13) . . ?
O5 Ca1 O6 73.33(13) 14_655 14_655 ?
O5 Ca1 O6 77.19(14) 14_655 . ?
O7 Ca1 O1 72.76(15) . 14_655 ?
O7 Ca1 O1 72.76(15) 14_655 . ?
O7 Ca1 O1 72.80(15) 14_655 14_655 ?
O7 Ca1 O1 72.79(15) . . ?
O7 Ca1 O5 145.25(14) . . ?
O7 Ca1 O5 145.25(14) 14_655 14_655 ?
O7 Ca1 O5 103.82(16) . 14_655 ?
O7 Ca1 O5 103.83(16) 14_655 . ?
O7 Ca1 O7 78.5(2) . 14_655 ?
O7 Ca1 O6 139.49(15) . . ?
O7 Ca1 O6 139.49(15) 14_655 14_655 ?
O7 Ca1 O6 79.32(15) . 14_655 ?
O7 Ca1 O6 79.32(15) 14_655 . ?
O6 Ca1 O1 68.42(13) 14_655 14_655 ?
O6 Ca1 O1 130.68(13) . 14_655 ?
O6 Ca1 O1 68.42(13) . . ?
O6 Ca1 O1 130.68(13) 14_655 . ?
O6 Ca1 O6 136.4(2) 14_655 . ?
C1 O1 Ca1 135.0(4) . . ?
C4 N6 C6 123.9(5) . . ?
C4 N3 C1 116.3(5) . . ?
C5 N5 C3 124.1(5) . . ?
C2 N2 C3 120.3(5) . . ?
C4 N4 C5 119.9(4) . . ?
C4 N4 C2 118.6(5) . . ?
C5 N4 C2 121.4(5) . . ?
C2 N1 C1 119.2(5) . . ?
C5 N7 C6 118.1(5) . . ?
N6 C4 N4 115.5(5) . . ?
N3 C4 N6 121.3(5) . . ?
N3 C4 N4 123.2(5) . . ?
O2 C6 N6 119.6(6) . . ?
O2 C6 N7 121.4(5) . . ?
N7 C6 N6 119.0(5) . . ?
O1 C1 N3 117.8(6) . . ?
O1 C1 N1 119.5(5) . . ?
N1 C1 N3 122.7(5) . . ?
O3 C3 N5 118.6(5) . . ?
O3 C3 N2 123.1(6) . . ?
N2 C3 N5 118.3(5) . . ?
N5 C5 N4 115.2(5) . . ?
N7 C5 N5 121.3(5) . . ?
N7 C5 N4 123.5(5) . . ?
N2 C2 N4 120.6(5) . . ?
N1 C2 N2 119.5(5) . . ?
N1 C2 N4 119.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
