# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1901548'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6


_chemical_name_systematic        
Poly[(mu-2-aminopyridine-3-carboxylato-kO:kO')(mu3-2-aminopyridine-3-carboxylato-kO:k2O,O':kN)(mu-dimethylformamide)strontium(II)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H17 N5 O5 Sr'
_chemical_formula_sum            'C15 H17 N5 O5 Sr'
_chemical_formula_weight         434.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.3290(6)
_cell_length_b                   11.7690(7)
_cell_length_c                   8.4270(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.721(3)
_cell_angle_gamma                90
_cell_volume                     1717.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24394
_cell_measurement_theta_min      2.352
_cell_measurement_theta_max      27.134

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            24394
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.352
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3805
_reflns_number_gt                3069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+2.5216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3805
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_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 0.31078(2) 0.23318(3) 0.87912(4) 0.00753(11) Uani 1 1 d . . . . .
O1A O 0.39705(15) 0.2234(2) 1.1310(3) 0.0105(5) Uani 1 1 d . . . . .
O2A O 0.42036(16) 0.1120(2) 1.3384(3) 0.0135(6) Uani 1 1 d . . . . .
O2B O 0.20477(16) 0.3827(2) 0.4922(3) 0.0167(6) Uani 1 1 d . . . . .
O1C O 0.27103(16) 0.3767(2) 1.1059(3) 0.0148(6) Uani 1 1 d . . . . .
O1B O 0.20578(17) 0.3468(3) 0.7519(3) 0.0200(6) Uani 1 1 d . . . . .
N21B N 0.0747(2) 0.4034(3) 0.9014(4) 0.0190(8) Uani 1 1 d . . . . .
H21A H 0.0441 0.4052 0.9798 0.023 Uiso 1 1 calc R U . . .
H21B H 0.1104 0.3527 0.8984 0.023 Uiso 1 1 calc R U . . .
C2A C 0.5588(2) 0.0225(3) 1.1938(4) 0.0102(7) Uani 1 1 d . . . . .
N1A N 0.62325(19) -0.0125(3) 1.1193(4) 0.0127(7) Uani 1 1 d . . . . .
N3C N 0.2276(2) 0.5559(3) 1.0540(4) 0.0218(8) Uani 1 1 d . . . . .
N1B N 0.0092(2) 0.5571(3) 0.7977(4) 0.0188(7) Uani 1 1 d . . . . .
N21A N 0.5386(2) -0.0366(3) 1.3219(4) 0.0161(7) Uani 1 1 d . . . . .
H21C H 0.5659 -0.0937 1.3535 0.019 Uiso 1 1 calc R U . . .
H21D H 0.4983 -0.0174 1.3726 0.019 Uiso 1 1 calc R U . . .
C6A C 0.6467(2) 0.0495(3) 0.9952(5) 0.0158(8) Uani 1 1 d . . . . .
H6A H 0.6911 0.0263 0.9452 0.019 Uiso 1 1 calc R U . . .
C3A C 0.5143(2) 0.1178(3) 1.1365(4) 0.0107(7) Uani 1 1 d . . . . .
C31B C 0.1794(2) 0.3965(3) 0.6289(4) 0.0125(8) Uani 1 1 d . . . . .
C31A C 0.4396(2) 0.1517(3) 1.2076(4) 0.0087(7) Uani 1 1 d . . . . .
C4B C 0.1001(2) 0.5611(3) 0.5326(5) 0.0162(8) Uani 1 1 d . . . . .
H4B H 0.1302 0.5628 0.4431 0.019 Uiso 1 1 calc R U . . .
C4A C 0.5416(2) 0.1779(3) 1.0103(4) 0.0129(8) Uani 1 1 d . . . . .
H4A H 0.5145 0.2412 0.9731 0.016 Uiso 1 1 calc R U . . .
C3B C 0.1149(2) 0.4798(3) 0.6490(4) 0.0124(8) Uani 1 1 d . . . . .
C5A C 0.6092(2) 0.1455(3) 0.9371(5) 0.0165(8) Uani 1 1 d . . . . .
H5A H 0.6284 0.1866 0.8527 0.020 Uiso 1 1 calc R U . . .
C5B C 0.0410(2) 0.6402(3) 0.5477(5) 0.0186(9) Uani 1 1 d . . . . .
H5B H 0.0310 0.6950 0.4702 0.022 Uiso 1 1 calc R U . . .
C6B C -0.0021(2) 0.6340(3) 0.6821(5) 0.0206(9) Uani 1 1 d . . . . .
H6B H -0.0416 0.6866 0.6934 0.025 Uiso 1 1 calc R U . . .
C2B C 0.0669(2) 0.4804(3) 0.7831(5) 0.0136(8) Uani 1 1 d . . . . .
C2C C 0.2253(3) 0.4560(4) 1.1254(5) 0.0186(9) Uani 1 1 d . . . . .
H2C H 0.1860 0.4443 1.1964 0.022 Uiso 1 1 calc R U . . .
C5C C 0.2866(3) 0.5817(4) 0.9389(6) 0.0330(12) Uani 1 1 d . . . . .
H5C1 H 0.3216 0.5187 0.9322 0.049 Uiso 1 1 calc R U . . .
H5C2 H 0.3146 0.6484 0.9722 0.049 Uiso 1 1 calc R U . . .
H5C3 H 0.2623 0.5950 0.8367 0.049 Uiso 1 1 calc R U . . .
C4C C 0.1678(3) 0.6409(4) 1.0795(7) 0.0403(14) Uani 1 1 d . . . . .
H4C1 H 0.1291 0.6094 1.1458 0.060 Uiso 1 1 calc R U . . .
H4C2 H 0.1446 0.6627 0.9792 0.060 Uiso 1 1 calc R U . . .
H4C3 H 0.1905 0.7064 1.1304 0.060 Uiso 1 1 calc R U . . .


_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 O1B 2.476(3) . ?
Sr1 O2B 2.499(3) 4_566 ?
Sr1 O1A 2.562(3) . ?
Sr1 O1A 2.656(3) 4_565 ?
Sr1 O1C 2.657(3) . ?
Sr1 O2A 2.661(3) 4_565 ?
Sr1 O1C 2.711(3) 4_565 ?
Sr1 N1A 2.837(3) 3_657 ?
Sr1 C31A 3.017(4) 4_565 ?
Sr1 C2C 3.396(4) 4_565 ?
Sr1 Sr1 4.2321(6) 4_566 ?
Sr1 Sr1 4.2321(7) 4_565 ?
O1A C31A 1.283(4) . ?
O1A Sr1 2.656(3) 4_566 ?
O2A C31A 1.252(4) . ?
O2A Sr1 2.661(3) 4_566 ?
O2B C31B 1.256(4) . ?
O2B Sr1 2.499(3) 4_565 ?
O1C C2C 1.239(5) . ?
O1C Sr1 2.711(3) 4_566 ?
O1B C31B 1.264(5) . ?
N21B C2B 1.350(5) . ?
N21B H21A 0.8600 . ?
N21B H21B 0.8600 . ?
C2A N21A 1.339(5) . ?
C2A N1A 1.361(5) . ?
C2A C3A 1.436(5) . ?
N1A C6A 1.348(5) . ?
N1A Sr1 2.837(3) 3_657 ?
N3C C2C 1.322(6) . ?
N3C C4C 1.461(6) . ?
N3C C5C 1.461(6) . ?
N1B C6B 1.339(5) . ?
N1B C2B 1.356(5) . ?
N21A H21C 0.8600 . ?
N21A H21D 0.8600 . ?
C6A C5A 1.385(6) . ?
C6A H6A 0.9300 . ?
C3A C4A 1.373(5) . ?
C3A C31A 1.496(5) . ?
C31B C3B 1.499(5) . ?
C31A Sr1 3.017(4) 4_566 ?
C4B C3B 1.389(6) . ?
C4B C5B 1.394(6) . ?
C4B H4B 0.9300 . ?
C4A C5A 1.394(5) . ?
C4A H4A 0.9300 . ?
C3B C2B 1.423(5) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.377(6) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C2C Sr1 3.396(4) 4_566 ?
C2C H2C 0.9300 . ?
C5C H5C1 0.9600 . ?
C5C H5C2 0.9600 . ?
C5C H5C3 0.9600 . ?
C4C H4C1 0.9600 . ?
C4C H4C2 0.9600 . ?
C4C H4C3 0.9600 . ?

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
O1B Sr1 O2B 85.45(10) . 4_566 ?
O1B Sr1 O1A 141.81(9) . . ?
O2B Sr1 O1A 94.42(9) 4_566 . ?
O1B Sr1 O1A 88.79(9) . 4_565 ?
O2B Sr1 O1A 147.40(8) 4_566 4_565 ?
O1A Sr1 O1A 109.43(9) . 4_565 ?
O1B Sr1 O1C 76.42(9) . . ?
O2B Sr1 O1C 82.14(9) 4_566 . ?
O1A Sr1 O1C 65.80(8) . . ?
O1A Sr1 O1C 127.46(8) 4_565 . ?
O1B Sr1 O2A 95.31(10) . 4_565 ?
O2B Sr1 O2A 163.36(8) 4_566 4_565 ?
O1A Sr1 O2A 74.73(8) . 4_565 ?
O1A Sr1 O2A 49.17(8) 4_565 4_565 ?
O1C Sr1 O2A 81.90(8) . 4_565 ?
O1B Sr1 O1C 74.04(9) . 4_565 ?
O2B Sr1 O1C 83.84(9) 4_566 4_565 ?
O1A Sr1 O1C 144.02(8) . 4_565 ?
O1A Sr1 O1C 63.76(8) 4_565 4_565 ?
O1C Sr1 O1C 148.12(11) . 4_565 ?
O2A Sr1 O1C 112.39(8) 4_565 4_565 ?
O1B Sr1 N1A 141.91(10) . 3_657 ?
O2B Sr1 N1A 78.44(9) 4_566 3_657 ?
O1A Sr1 N1A 74.33(9) . 3_657 ?
O1A Sr1 N1A 86.76(9) 4_565 3_657 ?
O1C Sr1 N1A 133.76(9) . 3_657 ?
O2A Sr1 N1A 109.76(9) 4_565 3_657 ?
O1C Sr1 N1A 70.10(9) 4_565 3_657 ?
O1B Sr1 C31A 95.45(10) . 4_565 ?
O2B Sr1 C31A 172.11(9) 4_566 4_565 ?
O1A Sr1 C31A 89.72(9) . 4_565 ?
O1A Sr1 C31A 25.11(9) 4_565 4_565 ?
O1C Sr1 C31A 105.71(9) . 4_565 ?
O2A Sr1 C31A 24.44(9) 4_565 4_565 ?
O1C Sr1 C31A 88.86(9) 4_565 4_565 ?
N1A Sr1 C31A 96.27(9) 3_657 4_565 ?
O1B Sr1 C2C 77.32(10) . 4_565 ?
O2B Sr1 C2C 64.57(9) 4_566 4_565 ?
O1A Sr1 C2C 136.45(9) . 4_565 ?
O1A Sr1 C2C 82.86(9) 4_565 4_565 ?
O1C Sr1 C2C 138.77(10) . 4_565 ?
O2A Sr1 C2C 131.84(9) 4_565 4_565 ?
O1C Sr1 C2C 19.59(9) 4_565 4_565 ?
N1A Sr1 C2C 64.59(10) 3_657 4_565 ?
C31A Sr1 C2C 107.93(10) 4_565 4_565 ?
O1B Sr1 Sr1 111.01(6) . 4_566 ?
O2B Sr1 Sr1 69.49(6) 4_566 4_566 ?
O1A Sr1 Sr1 36.56(6) . 4_566 ?
O1A Sr1 Sr1 141.50(6) 4_565 4_566 ?
O1C Sr1 Sr1 38.42(6) . 4_566 ?
O2A Sr1 Sr1 94.91(6) 4_565 4_566 ?
O1C Sr1 Sr1 151.94(6) 4_565 4_566 ?
N1A Sr1 Sr1 95.34(7) 3_657 4_566 ?
C31A Sr1 Sr1 117.19(7) 4_565 4_566 ?
C2C Sr1 Sr1 132.46(7) 4_565 4_566 ?
O1B Sr1 Sr1 62.64(6) . 4_565 ?
O2B Sr1 Sr1 116.91(7) 4_566 4_565 ?
O1A Sr1 Sr1 144.26(6) . 4_565 ?
O1A Sr1 Sr1 35.06(6) 4_565 4_565 ?
O1C Sr1 Sr1 131.64(6) . 4_565 ?
O2A Sr1 Sr1 77.66(6) 4_565 4_565 ?
O1C Sr1 Sr1 37.51(5) 4_565 4_565 ?
N1A Sr1 Sr1 94.49(7) 3_657 4_565 ?
C31A Sr1 Sr1 57.25(7) 4_565 4_565 ?
C2C Sr1 Sr1 56.47(7) 4_565 4_565 ?
Sr1 Sr1 Sr1 169.263(17) 4_566 4_565 ?
C31A O1A Sr1 139.4(2) . . ?
C31A O1A Sr1 93.4(2) . 4_566 ?
Sr1 O1A Sr1 108.38(9) . 4_566 ?
C31A O2A Sr1 93.9(2) . 4_566 ?
C31B O2B Sr1 134.6(2) . 4_565 ?
C2C O1C Sr1 139.1(3) . . ?
C2C O1C Sr1 113.2(2) . 4_566 ?
Sr1 O1C Sr1 104.07(9) . 4_566 ?
C31B O1B Sr1 148.0(2) . . ?
C2B N21B H21A 120.0 . . ?
C2B N21B H21B 120.0 . . ?
H21A N21B H21B 120.0 . . ?
N21A C2A N1A 116.9(3) . . ?
N21A C2A C3A 121.7(3) . . ?
N1A C2A C3A 121.4(3) . . ?
C6A N1A C2A 117.6(3) . . ?
C6A N1A Sr1 111.6(2) . 3_657 ?
C2A N1A Sr1 127.7(2) . 3_657 ?
C2C N3C C4C 120.7(4) . . ?
C2C N3C C5C 121.2(4) . . ?
C4C N3C C5C 118.0(4) . . ?
C6B N1B C2B 118.5(3) . . ?
C2A N21A H21C 120.0 . . ?
C2A N21A H21D 120.0 . . ?
H21C N21A H21D 120.0 . . ?
N1A C6A C5A 124.6(4) . . ?
N1A C6A H6A 117.7 . . ?
C5A C6A H6A 117.7 . . ?
C4A C3A C2A 117.9(3) . . ?
C4A C3A C31A 119.7(3) . . ?
C2A C3A C31A 122.4(3) . . ?
O2B C31B O1B 124.3(3) . . ?
O2B C31B C3B 118.1(3) . . ?
O1B C31B C3B 117.6(3) . . ?
O2A C31A O1A 121.6(3) . . ?
O2A C31A C3A 120.7(3) . . ?
O1A C31A C3A 117.7(3) . . ?
O2A C31A Sr1 61.63(19) . 4_566 ?
O1A C31A Sr1 61.50(18) . 4_566 ?
C3A C31A Sr1 166.6(2) . 4_566 ?
C3B C4B C5B 121.1(4) . . ?
C3B C4B H4B 119.4 . . ?
C5B C4B H4B 119.4 . . ?
C3A C4A C5A 121.1(4) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C4B C3B C2B 117.3(4) . . ?
C4B C3B C31B 119.5(3) . . ?
C2B C3B C31B 123.2(3) . . ?
C6A C5A C4A 117.2(4) . . ?
C6A C5A H5A 121.4 . . ?
C4A C5A H5A 121.4 . . ?
C6B C5B C4B 117.2(4) . . ?
C6B C5B H5B 121.4 . . ?
C4B C5B H5B 121.4 . . ?
N1B C6B C5B 124.3(4) . . ?
N1B C6B H6B 117.9 . . ?
C5B C6B H6B 117.9 . . ?
N21B C2B N1B 116.0(3) . . ?
N21B C2B C3B 122.3(3) . . ?
N1B C2B C3B 121.7(4) . . ?
O1C C2C N3C 125.5(4) . . ?
O1C C2C Sr1 47.2(2) . 4_566 ?
N3C C2C Sr1 148.3(3) . 4_566 ?
O1C C2C H2C 117.2 . . ?
N3C C2C H2C 117.2 . . ?
Sr1 C2C H2C 79.2 4_566 . ?
N3C C5C H5C1 109.5 . . ?
N3C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
N3C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
N3C C4C H4C1 109.5 . . ?
N3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
N3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N21A H21D O2A 0.86 2.05 2.700(4) 131.8 .
N21A H21C O1A 0.86 2.25 3.059(4) 156.9 2_647
N21B H21A N1B 0.86 2.16 2.997(5) 163.9 3_567
N21B H21B O1B 0.86 2.09 2.713(4) 128.4 .

_refine_diff_density_max         1.463
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.132

_shelxl_version_number           2014-3




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dimethylformamide and water'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1901549'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6


_chemical_name_systematic        
;
Poly{[diaquabis(mu-6-aminopyridine-3-carboxylato-k2O,O':kO)calcium(II)]trihydrate} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 Ca N4 O6, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Ca N4 O9'
_chemical_formula_weight         404.40

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.3350(14)
_cell_length_b                   12.9190(10)
_cell_length_c                   7.4900(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.440(3)
_cell_angle_gamma                90
_cell_volume                     1676.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7167
_cell_measurement_theta_min      3.154
_cell_measurement_theta_max      26.420

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            7167
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1730
_reflns_number_gt                1579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+1.9309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1730
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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_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 0.5000 0.04466(3) -0.2500 0.00612(12) Uani 1 2 d S T P . .
N1 N 0.73943(7) 0.34519(10) 0.20789(16) 0.0107(3) Uani 1 1 d . . . . .
C2 C 0.69901(8) 0.25719(11) 0.22838(18) 0.0100(3) Uani 1 1 d . . . . .
H2 H 0.7149 0.2123 0.3191 0.012 Uiso 1 1 calc R U . . .
C3 C 0.63525(8) 0.22872(11) 0.12362(18) 0.0086(3) Uani 1 1 d . . . . .
C4 C 0.61145(8) 0.29718(11) -0.01286(19) 0.0102(3) Uani 1 1 d . . . . .
H4 H 0.5691 0.2810 -0.0863 0.012 Uiso 1 1 calc R U . . .
C5 C 0.65069(8) 0.38733(11) -0.03707(19) 0.0113(3) Uani 1 1 d . . . . .
H5 H 0.6352 0.4334 -0.1263 0.014 Uiso 1 1 calc R U . . .
C6 C 0.71527(8) 0.40983(11) 0.07532(19) 0.0097(3) Uani 1 1 d . . . . .
N61 N 0.75553(7) 0.49761(10) 0.05200(17) 0.0150(3) Uani 1 1 d . . . . .
H61A H 0.7950 0.5110 0.1200 0.018 Uiso 1 1 calc R U . . .
H61B H 0.7418 0.5404 -0.0309 0.018 Uiso 1 1 calc R U . . .
C31 C 0.59476(8) 0.12932(11) 0.15126(18) 0.0074(3) Uani 1 1 d . . . . .
O1 O 0.54785(6) 0.09586(8) 0.03256(13) 0.0097(2) Uani 1 1 d . . . . .
O2 O 0.60645(6) 0.07922(8) 0.29542(13) 0.0095(2) Uani 1 1 d . . . . .
O1W O 0.60232(6) 0.15611(8) -0.36544(13) 0.0102(2) Uani 1 1 d . . . . .
O2W O 0.41817(7) 0.38142(9) -0.03332(17) 0.0245(3) Uani 1 1 d . . . . .
O3W O 0.5000 0.47720(13) 0.2500 0.0230(4) Uani 1 2 d S T P . .
H11W H 0.6115 0.1346 -0.4675 0.034 Uiso 1 1 d . U . . .
H12W H 0.6486 0.1526 -0.3189 0.034 Uiso 1 1 d . U . . .
H21W H 0.4171 0.3172 -0.0616 0.034 Uiso 1 1 d . U . . .
H22W H 0.4409 0.3947 0.0661 0.034 Uiso 1 1 d . U . . .
H31W H 0.4703 0.5124 0.3152 0.034 Uiso 1 1 d . U . . .


_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 2.3487(10) 2_654 ?
Ca1 O1 2.3487(10) . ?
Ca1 O1W 2.4585(10) . ?
Ca1 O1W 2.4585(10) 2_654 ?
Ca1 O2 2.4598(10) 5_655 ?
Ca1 O2 2.4598(10) 6 ?
Ca1 O1 2.5892(10) 6 ?
Ca1 O1 2.5892(10) 5_655 ?
Ca1 C31 2.8910(15) 5_655 ?
Ca1 C31 2.8910(15) 6 ?
Ca1 Ca1 3.9187(4) 5_654 ?
Ca1 Ca1 3.9187(4) 5_655 ?
N1 C2 1.3463(19) . ?
N1 C6 1.3556(19) . ?
C2 C3 1.389(2) . ?
C3 C4 1.406(2) . ?
C3 C31 1.481(2) . ?
C4 C5 1.363(2) . ?
C5 C6 1.414(2) . ?
C6 N61 1.3453(19) . ?
C31 O1 1.2658(17) . ?
C31 O2 1.2708(17) . ?
C31 Ca1 2.8910(14) 5_655 ?
O1 Ca1 2.5891(10) 5_655 ?
O2 Ca1 2.4598(10) 5_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O1 147.28(5) 2_654 . ?
O1 Ca1 O1W 76.09(3) 2_654 . ?
O1 Ca1 O1W 84.86(3) . . ?
O1 Ca1 O1W 84.86(3) 2_654 2_654 ?
O1 Ca1 O1W 76.09(3) . 2_654 ?
O1W Ca1 O1W 108.30(5) . 2_654 ?
O1 Ca1 O2 79.16(3) 2_654 5_655 ?
O1 Ca1 O2 123.68(3) . 5_655 ?
O1W Ca1 O2 151.37(3) . 5_655 ?
O1W Ca1 O2 83.36(3) 2_654 5_655 ?
O1 Ca1 O2 123.68(3) 2_654 6 ?
O1 Ca1 O2 79.16(3) . 6 ?
O1W Ca1 O2 83.36(3) . 6 ?
O1W Ca1 O2 151.37(3) 2_654 6 ?
O2 Ca1 O2 98.83(5) 5_655 6 ?
O1 Ca1 O1 75.06(4) 2_654 6 ?
O1 Ca1 O1 130.75(4) . 6 ?
O1W Ca1 O1 86.79(3) . 6 ?
O1W Ca1 O1 151.31(3) 2_654 6 ?
O2 Ca1 O1 73.02(3) 5_655 6 ?
O2 Ca1 O1 51.67(3) 6 6 ?
O1 Ca1 O1 130.76(4) 2_654 5_655 ?
O1 Ca1 O1 75.06(4) . 5_655 ?
O1W Ca1 O1 151.31(3) . 5_655 ?
O1W Ca1 O1 86.79(3) 2_654 5_655 ?
O2 Ca1 O1 51.67(3) 5_655 5_655 ?
O2 Ca1 O1 73.02(3) 6 5_655 ?
O1 Ca1 O1 90.96(5) 6 5_655 ?
O1 Ca1 C31 105.04(4) 2_654 5_655 ?
O1 Ca1 C31 100.28(4) . 5_655 ?
O1W Ca1 C31 164.77(4) . 5_655 ?
O1W Ca1 C31 86.89(4) 2_654 5_655 ?
O2 Ca1 C31 25.91(4) 5_655 5_655 ?
O2 Ca1 C31 83.56(4) 6 5_655 ?
O1 Ca1 C31 78.98(4) 6 5_655 ?
O1 Ca1 C31 25.96(4) 5_655 5_655 ?
O1 Ca1 C31 100.28(4) 2_654 6 ?
O1 Ca1 C31 105.04(4) . 6 ?
O1W Ca1 C31 86.89(3) . 6 ?
O1W Ca1 C31 164.77(4) 2_654 6 ?
O2 Ca1 C31 83.56(4) 5_655 6 ?
O2 Ca1 C31 25.91(4) 6 6 ?
O1 Ca1 C31 25.96(4) 6 6 ?
O1 Ca1 C31 78.98(4) 5_655 6 ?
C31 Ca1 C31 77.95(5) 5_655 6 ?
O1 Ca1 Ca1 39.67(2) 2_654 5_654 ?
O1 Ca1 Ca1 159.32(2) . 5_654 ?
O1W Ca1 Ca1 79.57(2) . 5_654 ?
O1W Ca1 Ca1 121.73(2) 2_654 5_654 ?
O2 Ca1 Ca1 72.20(2) 5_655 5_654 ?
O2 Ca1 Ca1 85.56(2) 6 5_654 ?
O1 Ca1 Ca1 35.39(2) 6 5_654 ?
O1 Ca1 Ca1 113.73(3) 5_655 5_654 ?
C31 Ca1 Ca1 91.67(3) 5_655 5_654 ?
C31 Ca1 Ca1 60.85(3) 6 5_654 ?
O1 Ca1 Ca1 159.32(2) 2_654 5_655 ?
O1 Ca1 Ca1 39.67(2) . 5_655 ?
O1W Ca1 Ca1 121.73(2) . 5_655 ?
O1W Ca1 Ca1 79.57(2) 2_654 5_655 ?
O2 Ca1 Ca1 85.56(2) 5_655 5_655 ?
O2 Ca1 Ca1 72.20(2) 6 5_655 ?
O1 Ca1 Ca1 113.73(3) 6 5_655 ?
O1 Ca1 Ca1 35.39(2) 5_655 5_655 ?
C31 Ca1 Ca1 60.85(3) 5_655 5_655 ?
C31 Ca1 Ca1 91.68(3) 6 5_655 ?
Ca1 Ca1 Ca1 145.75(2) 5_654 5_655 ?
C2 N1 C6 116.85(12) . . ?
N1 C2 C3 124.63(13) . . ?
C2 C3 C4 117.33(13) . . ?
C2 C3 C31 121.61(13) . . ?
C4 C3 C31 121.05(13) . . ?
C5 C4 C3 119.73(13) . . ?
C4 C5 C6 119.13(13) . . ?
N61 C6 N1 117.56(13) . . ?
N61 C6 C5 120.10(13) . . ?
N1 C6 C5 122.33(13) . . ?
O1 C31 O2 120.58(13) . . ?
O1 C31 C3 119.77(12) . . ?
O2 C31 C3 119.64(12) . . ?
O1 C31 Ca1 63.58(7) . 5_655 ?
O2 C31 Ca1 57.74(7) . 5_655 ?
C3 C31 Ca1 169.91(9) . 5_655 ?
C31 O1 Ca1 159.25(9) . . ?
C31 O1 Ca1 90.46(8) . 5_655 ?
Ca1 O1 Ca1 104.94(4) . 5_655 ?
C31 O2 Ca1 96.36(8) . 5_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O2 0.83 1.91 2.7301(14) 166.1 1_554
O1W H12W N1 0.87 2.09 2.9590(16) 176.2 7_655
O2W H21W O1W 0.86 2.18 3.0266(16) 172.3 2_654
O2W H22W O3W 0.85 2.00 2.8099(15) 157.8 .
O3W H31W O2W 0.85 2.01 2.8457(17) 167.6 6_566

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3






_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1901550'
loop_
_audit_author_name
_audit_author_address
'Javier Cepeda'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6


_chemical_name_systematic        
;
Poly{[diaquabis(mu-6-aminopyridine-3-carboxylato-k2O,O':kO)strontium(II)]trihydrate} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H14 N4 O6 Sr, 3(H2 O)'
_chemical_formula_sum            'C12 H20 N4 O9 Sr'
_chemical_formula_weight         451.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.6609(10)
_cell_length_b                   13.0103(6)
_cell_length_c                   7.5971(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.478(2)
_cell_angle_gamma                90
_cell_volume                     1745.03(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13404
_cell_measurement_theta_min      2.744
_cell_measurement_theta_max      28.753

_exptl_crystal_description       'trigonal antiprism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            14425
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.307
_diffrn_reflns_theta_max         28.710
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2256
_reflns_number_gt                1978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.6465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2256
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.0000 0.05031(2) 0.2500 0.00536(7) Uani 1 2 d S T P . .
N1 N 0.23970(9) 0.34579(12) 0.7057(2) 0.0096(3) Uani 1 1 d . . . . .
C2 C 0.20010(11) 0.25876(14) 0.7284(2) 0.0093(4) Uani 1 1 d . . . . .
H2 H 0.2165 0.2144 0.8176 0.011 Uiso 1 1 calc R U . . .
C3 C 0.13675(11) 0.23027(14) 0.6288(2) 0.0073(3) Uani 1 1 d . . . . .
C4 C 0.11230(11) 0.29803(14) 0.4945(2) 0.0092(4) Uani 1 1 d . . . . .
H4 H 0.0700 0.2820 0.4245 0.011 Uiso 1 1 calc R U . . .
C5 C 0.15090(11) 0.38736(14) 0.4674(2) 0.0110(4) Uani 1 1 d . . . . .
H5 H 0.1353 0.4326 0.3789 0.013 Uiso 1 1 calc R U . . .
C6 C 0.21495(11) 0.40990(14) 0.5758(2) 0.0092(4) Uani 1 1 d . . . . .
C31 C 0.09719(10) 0.13190(14) 0.6593(2) 0.0067(3) Uani 1 1 d . . . . .
O1 O 0.04901(8) 0.10020(10) 0.54516(16) 0.0093(3) Uani 1 1 d . . . . .
O2 O 0.11113(8) 0.08151(10) 0.79953(17) 0.0085(3) Uani 1 1 d . . . . .
N61 N 0.25469(11) 0.49672(13) 0.5503(2) 0.0159(4) Uani 1 1 d . . . . .
H61A H 0.2941 0.5097 0.6152 0.019 Uiso 1 1 calc R U . . .
H61B H 0.2406 0.5392 0.4690 0.019 Uiso 1 1 calc R U . . .
O1W O 0.10928(8) 0.16398(10) 0.13057(16) 0.0099(3) Uani 1 1 d . . . . .
O2W O 0.08067(10) 0.38392(12) 0.0319(2) 0.0264(4) Uani 1 1 d . . . . .
O3W O 0.0000 0.52179(18) 0.2500 0.0245(5) Uani 1 2 d S T P . .
H11W H 0.1136 0.1388 0.0275 0.037 Uiso 1 1 d . U . . .
H12W H 0.1535 0.1594 0.1768 0.037 Uiso 1 1 d . U . . .
H21W H 0.0798 0.3207 0.0632 0.037 Uiso 1 1 d . U . . .
H22W H 0.0491 0.4124 0.1018 0.037 Uiso 1 1 d . U . . .
H31W H -0.0274 0.5477 0.1688 0.037 Uiso 1 1 d . U . . .


_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 2.4696(12) . ?
Sr1 O1 2.4696(12) 2 ?
Sr1 O1W 2.6126(14) 2 ?
Sr1 O1W 2.6126(14) . ?
Sr1 O2 2.6262(13) 5_556 ?
Sr1 O2 2.6262(13) 6 ?
Sr1 O1 2.6598(13) 6 ?
Sr1 O1 2.6598(13) 5_556 ?
Sr1 C31 3.0169(18) 5_556 ?
Sr1 C31 3.0169(18) 6 ?
Sr1 Sr1 4.0178(2) 5 ?
Sr1 Sr1 4.0178(2) 5_556 ?
Sr1 H11W 2.8947 . ?
N1 C2 1.344(2) . ?
N1 C6 1.356(2) . ?
C2 C3 1.385(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(2) . ?
C3 C31 1.479(2) . ?
C4 C5 1.366(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(3) . ?
C5 H5 0.9300 . ?
C6 N61 1.347(2) . ?
C31 O1 1.268(2) . ?
C31 O2 1.269(2) . ?
C31 Sr1 3.0169(18) 5_556 ?
O1 Sr1 2.6598(13) 5_556 ?
O2 Sr1 2.6262(13) 5_556 ?
N61 H61A 0.8600 . ?
N61 H61B 0.8600 . ?
O1W H11W 0.8540 . ?
O1W H12W 0.8501 . ?
O2W H21W 0.8560 . ?
O2W H22W 0.8634 . ?
O3W H31W 0.8444 . ?

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 149.52(6) . 2 ?
O1 Sr1 O1W 77.33(4) . 2 ?
O1 Sr1 O1W 85.51(4) 2 2 ?
O1 Sr1 O1W 85.52(4) . . ?
O1 Sr1 O1W 77.33(4) 2 . ?
O1W Sr1 O1W 111.04(6) 2 . ?
O1 Sr1 O2 123.02(4) . 5_556 ?
O1 Sr1 O2 78.37(4) 2 5_556 ?
O1W Sr1 O2 82.15(4) 2 5_556 ?
O1W Sr1 O2 151.16(4) . 5_556 ?
O1 Sr1 O2 78.37(4) . 6 ?
O1 Sr1 O2 123.02(4) 2 6 ?
O1W Sr1 O2 151.16(4) 2 6 ?
O1W Sr1 O2 82.15(4) . 6 ?
O2 Sr1 O2 98.46(6) 5_556 6 ?
O1 Sr1 O1 127.81(5) . 6 ?
O1 Sr1 O1 76.94(5) 2 6 ?
O1W Sr1 O1 150.98(4) 2 6 ?
O1W Sr1 O1 87.66(4) . 6 ?
O2 Sr1 O1 71.86(4) 5_556 6 ?
O2 Sr1 O1 49.44(4) 6 6 ?
O1 Sr1 O1 76.94(5) . 5_556 ?
O1 Sr1 O1 127.81(5) 2 5_556 ?
O1W Sr1 O1 87.66(4) 2 5_556 ?
O1W Sr1 O1 150.97(4) . 5_556 ?
O2 Sr1 O1 49.44(4) 5_556 5_556 ?
O2 Sr1 O1 71.86(4) 6 5_556 ?
O1 Sr1 O1 85.18(6) 6 5_556 ?
O1 Sr1 C31 100.80(5) . 5_556 ?
O1 Sr1 C31 103.04(5) 2 5_556 ?
O1W Sr1 C31 86.32(4) 2 5_556 ?
O1W Sr1 C31 162.53(4) . 5_556 ?
O2 Sr1 C31 24.77(4) 5_556 5_556 ?
O2 Sr1 C31 83.20(5) 6 5_556 ?
O1 Sr1 C31 75.57(4) 6 5_556 ?
O1 Sr1 C31 24.81(4) 5_556 5_556 ?
O1 Sr1 C31 103.04(5) . 6 ?
O1 Sr1 C31 100.80(5) 2 6 ?
O1W Sr1 C31 162.53(4) 2 6 ?
O1W Sr1 C31 86.32(4) . 6 ?
O2 Sr1 C31 83.20(5) 5_556 6 ?
O2 Sr1 C31 24.77(4) 6 6 ?
O1 Sr1 C31 24.81(4) 6 6 ?
O1 Sr1 C31 75.57(4) 5_556 6 ?
C31 Sr1 C31 76.41(7) 5_556 6 ?
O1 Sr1 Sr1 159.32(3) . 5 ?
O1 Sr1 Sr1 40.16(3) 2 5 ?
O1W Sr1 Sr1 122.06(3) 2 5 ?
O1W Sr1 Sr1 80.68(3) . 5 ?
O2 Sr1 Sr1 70.73(3) 5_556 5 ?
O2 Sr1 Sr1 84.52(3) 6 5 ?
O1 Sr1 Sr1 36.78(3) 6 5 ?
O1 Sr1 Sr1 108.74(3) 5_556 5 ?
C31 Sr1 Sr1 88.49(3) 5_556 5 ?
C31 Sr1 Sr1 60.94(3) 6 5 ?
O1 Sr1 Sr1 40.16(3) . 5_556 ?
O1 Sr1 Sr1 159.32(3) 2 5_556 ?
O1W Sr1 Sr1 80.68(3) 2 5_556 ?
O1W Sr1 Sr1 122.06(3) . 5_556 ?
O2 Sr1 Sr1 84.52(3) 5_556 5_556 ?
O2 Sr1 Sr1 70.73(3) 6 5_556 ?
O1 Sr1 Sr1 108.74(3) 6 5_556 ?
O1 Sr1 Sr1 36.78(3) 5_556 5_556 ?
C31 Sr1 Sr1 60.94(3) 5_556 5_556 ?
C31 Sr1 Sr1 88.49(3) 6 5_556 ?
Sr1 Sr1 Sr1 141.971(13) 5 5_556 ?
O1 Sr1 H11W 101.2 . . ?
O1 Sr1 H11W 66.2 2 . ?
O1W Sr1 H11W 120.5 2 . ?
O1W Sr1 H11W 16.9 . . ?
O2 Sr1 H11W 134.6 5_556 . ?
O2 Sr1 H11W 79.4 6 . ?
O1 Sr1 H11W 73.2 6 . ?
O1 Sr1 H11W 151.1 5_556 . ?
C31 Sr1 H11W 148.5 5_556 . ?
C31 Sr1 H11W 76.8 6 . ?
Sr1 Sr1 H11W 63.9 5 . ?
Sr1 Sr1 H11W 134.3 5_556 . ?
C2 N1 C6 116.91(16) . . ?
N1 C2 C3 124.81(17) . . ?
N1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C2 C3 C4 117.18(17) . . ?
C2 C3 C31 121.60(16) . . ?
C4 C3 C31 121.21(17) . . ?
C5 C4 C3 119.83(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 118.94(17) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N61 C6 N1 117.48(17) . . ?
N61 C6 C5 120.17(17) . . ?
N1 C6 C5 122.34(17) . . ?
O1 C31 O2 121.20(17) . . ?
O1 C31 C3 119.04(16) . . ?
O2 C31 C3 119.75(16) . . ?
O1 C31 Sr1 61.64(9) . 5_556 ?
O2 C31 Sr1 60.12(9) . 5_556 ?
C3 C31 Sr1 171.67(12) . 5_556 ?
C31 O1 Sr1 156.89(12) . . ?
C31 O1 Sr1 93.55(10) . 5_556 ?
Sr1 O1 Sr1 103.06(5) . 5_556 ?
C31 O2 Sr1 95.11(11) . 5_556 ?
C6 N61 H61A 120.0 . . ?
C6 N61 H61B 120.0 . . ?
H61A N61 H61B 120.0 . . ?
Sr1 O1W H11W 100.7 . . ?
Sr1 O1W H12W 119.7 . . ?
H11W O1W H12W 104.4 . . ?
H21W O2W H22W 103.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11W O2 0.85 1.88 2.7352(18) 173.6 1_554
O1W H12W N1 0.85 2.07 2.917(2) 177.6 7_556
O2W H21W O1W 0.86 2.16 2.998(2) 164.8 .
O2W H22W O3W 0.86 2.02 2.849(2) 159.6 .
O3W H31W O2W 0.84 1.98 2.8219(19) 173.2 5_565

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.083

_shelxl_version_number           2014-3




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
_exptl_crystal_preparation       Luminescent
