# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Sr25pyzdc
_database_code_depnum_ccdc_archive 'CCDC 1543807'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H16 N4 O18 Sr2'
_chemical_formula_moiety         'C12 H16 N4 O18 Sr2'
_chemical_formula_weight         679.51
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.2281(2)
_cell_length_b                   9.4499(4)
_cell_length_c                   10.6160(7)
_cell_angle_alpha                73.814(5)
_cell_angle_beta                 80.723(6)
_cell_angle_gamma                75.136(5)
_cell_volume                     577.24(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8384
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336.00
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8952
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.400
_diffrn_reflns_theta_full        27.470
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4760
_reflns_number_gt                4465
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1125
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4760
_refine_ls_number_parameters     325
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0642P)²+1.3262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2126 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.43(2)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sr Sr -1.5307 3.2498
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.53759(5) 0.33093(4) -0.46381(4) 0.01898(18) Uani 1 1 d . . .
Sr2 Sr 0.01129(5) 0.54202(4) 0.25571(4) 0.01869(18) Uani 1 1 d . . .
O1 O 0.7478(11) 0.4617(8) -0.3455(7) 0.0311(16) Uani 1 1 d . . .
O2 O 0.7083(13) 0.6352(9) -0.2285(8) 0.0367(18) Uani 1 1 d . . .
O3 O -0.2022(11) 0.4104(9) 0.1352(7) 0.0321(17) Uani 1 1 d . . .
O4 O -0.1678(15) 0.2383(11) 0.0269(10) 0.051(2) Uani 1 1 d . . .
O5 O -0.3772(11) 0.5945(7) 0.3831(7) 0.0250(15) Uani 1 1 d . . .
O6 O -0.6477(11) 0.7214(8) 0.5038(8) 0.0299(16) Uani 1 1 d . . .
O7 O -0.0709(11) 1.2754(7) 0.4124(7) 0.0234(14) Uani 1 1 d . . .
O8 O 0.1911(11) 1.1547(8) 0.2864(7) 0.0301(16) Uani 1 1 d . . .
O9 O 0.4205(10) 0.3596(7) -0.7025(6) 0.0234(14) Uani 1 1 d . . .
O10 O 0.7407(17) 0.1152(11) -0.2753(11) 0.067(3) Uani 1 1 d . . .
O11 O 0.2404(12) 0.1746(8) -0.3737(7) 0.0336(18) Uani 1 1 d . . .
O12 O 0.1302(10) 0.5116(7) 0.4956(6) 0.0210(13) Uani 1 1 d . . .
O13 O 0.3091(11) 0.6977(8) 0.1660(7) 0.0291(16) Uani 1 1 d . . .
O14 O -0.1971(16) 0.7504(10) 0.0705(10) 0.065(3) Uani 1 1 d . . .
O15 O 0.0080(8) 0.8131(6) -0.3136(5) 0.0393(11) Uani 1 1 d . . .
O16 O 0.3248(15) 0.8848(10) -0.2161(8) 0.045(2) Uani 1 1 d . . .
O17 O 0.6300(11) 0.0492(7) -0.0142(7) 0.0600(16) Uani 1 1 d . . .
O18 O 0.2120(16) -0.0031(11) 0.0017(10) 0.057(3) Uani 1 1 d . . .
N1 N 0.3506(13) 0.4005(10) -0.2238(7) 0.0216(17) Uani 1 1 d . . .
N2 N 0.1968(12) 0.4721(9) 0.0190(8) 0.0202(16) Uani 1 1 d . . .
N3 N -0.1408(12) 0.8161(9) 0.3398(8) 0.0202(15) Uani 1 1 d . . .
N4 N -0.3127(13) 1.0621(9) 0.4523(9) 0.0250(17) Uani 1 1 d . . .
C1 C 0.4528(14) 0.4796(10) -0.1781(7) 0.0174(17) Uani 1 1 d . . .
C2 C 0.3743(15) 0.5171(12) -0.0545(9) 0.0215(18) Uani 1 1 d . . .
H2 H 0.4481 0.5737 -0.0248 0.026 Uiso 1 1 calc R . .
C3 C 0.0977(14) 0.3909(10) -0.0327(10) 0.0217(19) Uani 1 1 d . . .
C4 C 0.1713(16) 0.3597(11) -0.1506(10) 0.0224(18) Uani 1 1 d . . .
H4 H 0.0932 0.3073 -0.1823 0.027 Uiso 1 1 calc R . .
C5 C 0.6493(16) 0.5310(11) -0.2594(10) 0.0243(19) Uani 1 1 d . . .
C6 C -0.1141(15) 0.3440(11) 0.0487(10) 0.0234(19) Uani 1 1 d . . .
C7 C -0.0319(15) 0.9227(10) 0.3217(10) 0.0216(19) Uani 1 1 d . . .
H7 H 0.1037 0.9177 0.2695 0.026 Uiso 1 1 calc R . .
C8 C -0.1178(13) 1.0448(10) 0.3804(9) 0.0174(17) Uani 1 1 d . . .
C9 C -0.4211(15) 0.9477(11) 0.4673(9) 0.0241(19) Uani 1 1 d . . .
H9 H -0.5592 0.9536 0.5168 0.029 Uiso 1 1 calc R . .
C10 C -0.3389(14) 0.8259(9) 0.4142(8) 0.0179(17) Uani 1 1 d . . .
C11 C 0.0143(14) 1.1696(9) 0.3553(9) 0.0173(17) Uani 1 1 d . . .
C12 C -0.4628(15) 0.7061(10) 0.4333(9) 0.0215(18) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O11 2.563(7) . ?
Sr1 O7 2.577(6) 1_644 ?
Sr1 O10 2.642(10) . ?
Sr1 O1 2.654(7) . ?
Sr1 O9 2.671(7) . ?
Sr1 O12 2.694(6) 1_554 ?
Sr1 O5 2.696(7) 1_654 ?
Sr1 N1 2.805(7) . ?
Sr1 N4 2.809(8) 1_644 ?
Sr1 C12 3.406(9) 1_654 ?
Sr1 Sr2 4.2924(5) 1_654 ?
Sr1 Sr2 4.4799(6) 1_554 ?
Sr2 O13 2.561(7) . ?
Sr2 O5 2.575(6) . ?
Sr2 O14 2.604(8) . ?
Sr2 O12 2.685(6) . ?
Sr2 O3 2.690(8) . ?
Sr2 O9 2.711(7) 1_556 ?
Sr2 O7 2.725(6) 1_545 ?
Sr2 N2 2.771(8) . ?
Sr2 N3 2.856(7) . ?
Sr2 C11 3.377(8) 1_545 ?
Sr2 Sr1 4.2924(5) 1_456 ?
Sr2 Sr1 4.4799(6) 1_556 ?
O1 C5 1.260(12) . ?
O2 C5 1.271(12) . ?
O3 C6 1.233(12) . ?
O4 C6 1.220(13) . ?
O5 C12 1.271(11) . ?
O5 Sr1 2.696(7) 1_456 ?
O6 C12 1.266(10) . ?
O7 C11 1.269(10) . ?
O7 Sr1 2.577(6) 1_466 ?
O7 Sr2 2.725(6) 1_565 ?
O8 C11 1.219(11) . ?
O9 Sr2 2.711(6) 1_554 ?
O12 Sr1 2.694(6) 1_556 ?
N1 C1 1.321(12) . ?
N1 C4 1.332(12) . ?
N2 C2 1.338(12) . ?
N2 C3 1.363(12) . ?
N3 C7 1.309(12) . ?
N3 C10 1.350(11) . ?
N4 C8 1.324(11) . ?
N4 C9 1.376(12) . ?
N4 Sr1 2.809(8) 1_466 ?
C1 C2 1.431(11) . ?
C1 C5 1.487(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.347(13) . ?
C3 C6 1.550(12) . ?
C4 H4 0.9300 . ?
C7 C8 1.408(12) . ?
C7 H7 0.9300 . ?
C8 C11 1.546(11) . ?
C9 C10 1.368(12) . ?
C9 H9 0.9300 . ?
C10 C12 1.479(12) . ?
C11 Sr2 3.377(8) 1_565 ?
C12 Sr1 3.406(9) 1_456 ?

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
O11 Sr1 O7 133.0(2) . 1_644 ?
O11 Sr1 O10 78.9(3) . . ?
O7 Sr1 O10 81.1(3) 1_644 . ?
O11 Sr1 O1 131.3(2) . . ?
O7 Sr1 O1 81.0(2) 1_644 . ?
O10 Sr1 O1 73.2(3) . . ?
O11 Sr1 O9 86.4(2) . . ?
O7 Sr1 O9 80.8(2) 1_644 . ?
O10 Sr1 O9 137.9(3) . . ?
O1 Sr1 O9 139.64(19) . . ?
O11 Sr1 O12 70.7(2) . 1_554 ?
O7 Sr1 O12 139.8(2) 1_644 1_554 ?
O10 Sr1 O12 139.1(3) . 1_554 ?
O1 Sr1 O12 107.4(2) . 1_554 ?
O9 Sr1 O12 67.48(16) . 1_554 ?
O11 Sr1 O5 145.6(2) . 1_654 ?
O7 Sr1 O5 71.68(17) 1_644 1_654 ?
O10 Sr1 O5 134.3(3) . 1_654 ?
O1 Sr1 O5 66.9(2) . 1_654 ?
O9 Sr1 O5 73.3(2) . 1_654 ?
O12 Sr1 O5 75.9(2) 1_554 1_654 ?
O11 Sr1 N1 74.4(2) . . ?
O7 Sr1 N1 137.5(2) 1_644 . ?
O10 Sr1 N1 73.0(3) . . ?
O1 Sr1 N1 59.8(2) . . ?
O9 Sr1 N1 139.9(2) . . ?
O12 Sr1 N1 73.0(2) 1_554 . ?
O5 Sr1 N1 103.7(2) 1_654 . ?
O11 Sr1 N4 72.8(2) . 1_644 ?
O7 Sr1 N4 60.4(2) 1_644 1_644 ?
O10 Sr1 N4 70.5(3) . 1_644 ?
O1 Sr1 N4 130.0(2) . 1_644 ?
O9 Sr1 N4 67.5(2) . 1_644 ?
O12 Sr1 N4 122.6(2) 1_554 1_644 ?
O5 Sr1 N4 121.2(2) 1_654 1_644 ?
N1 Sr1 N4 134.5(2) . 1_644 ?
O11 Sr1 C12 135.6(2) . 1_654 ?
O7 Sr1 C12 88.57(19) 1_644 1_654 ?
O10 Sr1 C12 130.9(3) . 1_654 ?
O1 Sr1 C12 57.7(2) . 1_654 ?
O9 Sr1 C12 86.2(2) . 1_654 ?
O12 Sr1 C12 66.1(2) 1_554 1_654 ?
O5 Sr1 C12 20.04(19) 1_654 1_654 ?
N1 Sr1 C12 83.9(2) . 1_654 ?
N4 Sr1 C12 141.2(2) 1_644 1_654 ?
O11 Sr1 Sr2 158.29(16) . 1_654 ?
O7 Sr1 Sr2 37.13(14) 1_644 1_654 ?
O10 Sr1 Sr2 110.9(2) . 1_654 ?
O1 Sr1 Sr2 70.33(15) . 1_654 ?
O9 Sr1 Sr2 73.40(13) . 1_654 ?
O12 Sr1 Sr2 107.35(13) 1_554 1_654 ?
O5 Sr1 Sr2 34.55(13) 1_654 1_654 ?
N1 Sr1 Sr2 126.55(16) . 1_654 ?
N4 Sr1 Sr2 91.76(16) 1_644 1_654 ?
C12 Sr1 Sr2 52.35(14) 1_654 1_654 ?
O11 Sr1 Sr2 76.36(18) . 1_554 ?
O7 Sr1 Sr2 111.38(16) 1_644 1_554 ?
O10 Sr1 Sr2 154.4(2) . 1_554 ?
O1 Sr1 Sr2 129.44(16) . 1_554 ?
O9 Sr1 Sr2 33.93(13) . 1_554 ?
O12 Sr1 Sr2 33.54(12) 1_554 1_554 ?
O5 Sr1 Sr2 71.27(15) 1_654 1_554 ?
N1 Sr1 Sr2 106.29(17) . 1_554 ?
N4 Sr1 Sr2 95.58(19) 1_644 1_554 ?
C12 Sr1 Sr2 73.32(16) 1_654 1_554 ?
Sr2 Sr1 Sr2 90.439(10) 1_654 1_554 ?
O13 Sr2 O5 133.3(2) . . ?
O13 Sr2 O14 80.6(3) . . ?
O5 Sr2 O14 81.2(3) . . ?
O13 Sr2 O12 86.4(2) . . ?
O5 Sr2 O12 80.1(2) . . ?
O14 Sr2 O12 139.0(3) . . ?
O13 Sr2 O3 131.3(2) . . ?
O5 Sr2 O3 81.4(2) . . ?
O14 Sr2 O3 71.7(3) . . ?
O12 Sr2 O3 139.63(19) . . ?
O13 Sr2 O9 70.7(2) . 1_556 ?
O5 Sr2 O9 138.6(2) . 1_556 ?
O14 Sr2 O9 140.2(3) . 1_556 ?
O12 Sr2 O9 67.04(16) . 1_556 ?
O3 Sr2 O9 107.55(19) . 1_556 ?
O13 Sr2 O7 144.8(2) . 1_545 ?
O5 Sr2 O7 71.23(18) . 1_545 ?
O14 Sr2 O7 133.4(3) . 1_545 ?
O12 Sr2 O7 72.4(2) . 1_545 ?
O3 Sr2 O7 67.7(2) . 1_545 ?
O9 Sr2 O7 75.16(19) 1_556 1_545 ?
O13 Sr2 N2 74.5(2) . . ?
O5 Sr2 N2 138.3(2) . . ?
O14 Sr2 N2 73.2(3) . . ?
O12 Sr2 N2 139.49(19) . . ?
O3 Sr2 N2 59.7(2) . . ?
O9 Sr2 N2 73.0(2) 1_556 . ?
O7 Sr2 N2 103.7(2) 1_545 . ?
O13 Sr2 N3 72.8(2) . . ?
O5 Sr2 N3 60.7(2) . . ?
O14 Sr2 N3 71.0(3) . . ?
O12 Sr2 N3 68.0(2) . . ?
O3 Sr2 N3 129.7(2) . . ?
O9 Sr2 N3 122.7(2) 1_556 . ?
O7 Sr2 N3 121.2(2) 1_545 . ?
N2 Sr2 N3 134.5(2) . . ?
O13 Sr2 C11 135.2(2) . 1_545 ?
O5 Sr2 C11 88.4(2) . 1_545 ?
O14 Sr2 C11 129.3(3) . 1_545 ?
O12 Sr2 C11 86.2(2) . 1_545 ?
O3 Sr2 C11 57.7(2) . 1_545 ?
O9 Sr2 C11 65.69(19) 1_556 1_545 ?
O7 Sr2 C11 20.69(19) 1_545 1_545 ?
N2 Sr2 C11 83.2(2) . 1_545 ?
N3 Sr2 C11 141.9(2) . 1_545 ?
O13 Sr2 Sr1 158.24(16) . 1_456 ?
O5 Sr2 Sr1 36.43(15) . 1_456 ?
O14 Sr2 Sr1 109.5(2) . 1_456 ?
O12 Sr2 Sr1 73.36(13) . 1_456 ?
O3 Sr2 Sr1 70.44(14) . 1_456 ?
O9 Sr2 Sr1 107.11(14) 1_556 1_456 ?
O7 Sr2 Sr1 34.81(13) 1_545 1_456 ?
N2 Sr2 Sr1 126.43(17) . 1_456 ?
N3 Sr2 Sr1 91.94(15) . 1_456 ?
C11 Sr2 Sr1 52.79(14) 1_545 1_456 ?
O13 Sr2 Sr1 76.22(15) . 1_556 ?
O5 Sr2 Sr1 110.43(17) . 1_556 ?
O14 Sr2 Sr1 155.9(2) . 1_556 ?
O12 Sr2 Sr1 33.67(12) . 1_556 ?
O3 Sr2 Sr1 129.64(16) . 1_556 ?
O9 Sr2 Sr1 33.38(13) 1_556 1_556 ?
O7 Sr2 Sr1 70.57(15) 1_545 1_556 ?
N2 Sr2 Sr1 106.12(16) . 1_556 ?
N3 Sr2 Sr1 95.75(16) . 1_556 ?
C11 Sr2 Sr1 73.40(15) 1_545 1_556 ?
Sr1 Sr2 Sr1 90.439(10) 1_456 1_556 ?
C5 O1 Sr1 122.4(6) . . ?
C6 O3 Sr2 124.7(6) . . ?
C12 O5 Sr2 126.8(6) . . ?
C12 O5 Sr1 113.3(6) . 1_456 ?
Sr2 O5 Sr1 109.0(2) . 1_456 ?
C11 O7 Sr1 128.2(5) . 1_466 ?
C11 O7 Sr2 110.0(5) . 1_565 ?
Sr1 O7 Sr2 108.1(2) 1_466 1_565 ?
Sr1 O9 Sr2 112.7(2) . 1_554 ?
Sr2 O12 Sr1 112.8(2) . 1_556 ?
C1 N1 C4 116.9(8) . . ?
C1 N1 Sr1 116.6(5) . . ?
C4 N1 Sr1 126.5(6) . . ?
C2 N2 C3 115.4(8) . . ?
C2 N2 Sr2 125.5(6) . . ?
C3 N2 Sr2 119.1(6) . . ?
C7 N3 C10 119.0(7) . . ?
C7 N3 Sr2 126.8(6) . . ?
C10 N3 Sr2 114.0(5) . . ?
C8 N4 C9 113.8(8) . . ?
C8 N4 Sr1 117.0(6) . 1_466 ?
C9 N4 Sr1 129.0(6) . 1_466 ?
N1 C1 C2 120.9(8) . . ?
N1 C1 C5 118.3(7) . . ?
C2 C1 C5 120.8(9) . . ?
N2 C2 C1 121.3(8) . . ?
N2 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 N2 122.4(9) . . ?
C4 C3 C6 121.6(9) . . ?
N2 C3 C6 115.9(8) . . ?
N1 C4 C3 123.0(9) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
O1 C5 O2 126.8(9) . . ?
O1 C5 C1 117.3(9) . . ?
O2 C5 C1 115.7(8) . . ?
O4 C6 O3 126.5(10) . . ?
O4 C6 C3 116.7(8) . . ?
O3 C6 C3 116.6(9) . . ?
N3 C7 C8 120.7(8) . . ?
N3 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
N4 C8 C7 123.1(8) . . ?
N4 C8 C11 117.6(8) . . ?
C7 C8 C11 119.2(7) . . ?
C10 C9 N4 124.3(8) . . ?
C10 C9 H9 117.9 . . ?
N4 C9 H9 117.9 . . ?
N3 C10 C9 119.1(8) . . ?
N3 C10 C12 118.9(7) . . ?
C9 C10 C12 122.0(7) . . ?
O8 C11 O7 126.7(8) . . ?
O8 C11 C8 117.3(7) . . ?
O7 C11 C8 116.0(7) . . ?
O8 C11 Sr2 84.5(5) . 1_565 ?
O7 C11 Sr2 49.3(4) . 1_565 ?
C8 C11 Sr2 147.5(6) . 1_565 ?
O6 C12 O5 124.5(9) . . ?
O6 C12 C10 116.1(8) . . ?
O5 C12 C10 119.3(8) . . ?
O6 C12 Sr1 84.0(5) . 1_456 ?
O5 C12 Sr1 46.6(5) . 1_456 ?
C10 C12 Sr1 147.6(6) . 1_456 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 Sr1 O1 C5 -41.3(9) . . . . ?
O7 Sr1 O1 C5 177.5(8) 1_644 . . . ?
O10 Sr1 O1 C5 -99.1(8) . . . . ?
O9 Sr1 O1 C5 113.4(8) . . . . ?
O12 Sr1 O1 C5 38.0(8) 1_554 . . . ?
O5 Sr1 O1 C5 103.7(8) 1_654 . . . ?
N1 Sr1 O1 C5 -19.4(7) . . . . ?
N4 Sr1 O1 C5 -144.2(7) 1_644 . . . ?
C12 Sr1 O1 C5 83.5(8) 1_654 . . . ?
Sr2 Sr1 O1 C5 140.7(8) 1_654 . . . ?
Sr2 Sr1 O1 C5 67.2(8) 1_554 . . . ?
O13 Sr2 O3 C6 39.9(9) . . . . ?
O5 Sr2 O3 C6 -177.9(8) . . . . ?
O14 Sr2 O3 C6 98.6(8) . . . . ?
O12 Sr2 O3 C6 -114.5(8) . . . . ?
O9 Sr2 O3 C6 -39.6(8) 1_556 . . . ?
O7 Sr2 O3 C6 -104.7(8) 1_545 . . . ?
N2 Sr2 O3 C6 17.7(8) . . . . ?
N3 Sr2 O3 C6 142.4(8) . . . . ?
C11 Sr2 O3 C6 -84.3(8) 1_545 . . . ?
Sr1 Sr2 O3 C6 -142.0(8) 1_456 . . . ?
Sr1 Sr2 O3 C6 -68.5(8) 1_556 . . . ?
O13 Sr2 O5 C12 -9.4(9) . . . . ?
O14 Sr2 O5 C12 -77.5(8) . . . . ?
O12 Sr2 O5 C12 65.9(8) . . . . ?
O3 Sr2 O5 C12 -150.1(8) . . . . ?
O9 Sr2 O5 C12 103.1(8) 1_556 . . . ?
O7 Sr2 O5 C12 140.6(7) 1_545 . . . ?
N2 Sr2 O5 C12 -129.6(7) . . . . ?
N3 Sr2 O5 C12 -4.3(7) . . . . ?
C11 Sr2 O5 C12 152.3(9) 1_545 . . . ?
Sr1 Sr2 O5 C12 141.3(9) 1_456 . . . ?
Sr1 Sr2 O5 C12 80.7(8) 1_556 . . . ?
O13 Sr2 O5 Sr1 -150.7(2) . . . 1_456 ?
O14 Sr2 O5 Sr1 141.2(3) . . . 1_456 ?
O12 Sr2 O5 Sr1 -75.4(2) . . . 1_456 ?
O3 Sr2 O5 Sr1 68.6(3) . . . 1_456 ?
O9 Sr2 O5 Sr1 -38.2(4) 1_556 . . 1_456 ?
O7 Sr2 O5 Sr1 -0.7(3) 1_545 . . 1_456 ?
N2 Sr2 O5 Sr1 89.0(4) . . . 1_456 ?
N3 Sr2 O5 Sr1 -145.6(4) . . . 1_456 ?
C11 Sr2 O5 Sr1 11.0(3) 1_545 . . 1_456 ?
Sr1 Sr2 O5 Sr1 -60.6(2) 1_556 . . 1_456 ?
O11 Sr1 O9 Sr2 70.8(3) . . . 1_554 ?
O7 Sr1 O9 Sr2 -154.6(3) 1_644 . . 1_554 ?
O10 Sr1 O9 Sr2 139.8(4) . . . 1_554 ?
O1 Sr1 O9 Sr2 -90.5(3) . . . 1_554 ?
O12 Sr1 O9 Sr2 0.2(3) 1_554 . . 1_554 ?
O5 Sr1 O9 Sr2 -81.1(2) 1_654 . . 1_554 ?
N1 Sr1 O9 Sr2 10.4(4) . . . 1_554 ?
N4 Sr1 O9 Sr2 143.7(3) 1_644 . . 1_554 ?
C12 Sr1 O9 Sr2 -65.4(2) 1_654 . . 1_554 ?
Sr2 Sr1 O9 Sr2 -117.2(2) 1_654 . . 1_554 ?
O13 Sr2 O12 Sr1 -70.4(2) . . . 1_556 ?
O5 Sr2 O12 Sr1 154.4(3) . . . 1_556 ?
O14 Sr2 O12 Sr1 -141.6(3) . . . 1_556 ?
O3 Sr2 O12 Sr1 90.6(3) . . . 1_556 ?
O9 Sr2 O12 Sr1 0.2(3) 1_556 . . 1_556 ?
O7 Sr2 O12 Sr1 81.1(2) 1_545 . . 1_556 ?
N2 Sr2 O12 Sr1 -9.6(4) . . . 1_556 ?
N3 Sr2 O12 Sr1 -143.3(3) . . . 1_556 ?
C11 Sr2 O12 Sr1 65.4(2) 1_545 . . 1_556 ?
Sr1 Sr2 O12 Sr1 117.6(2) 1_456 . . 1_556 ?
O11 Sr1 N1 C1 170.1(7) . . . . ?
O7 Sr1 N1 C1 32.2(8) 1_644 . . . ?
O10 Sr1 N1 C1 87.1(7) . . . . ?
O1 Sr1 N1 C1 7.0(6) . . . . ?
O9 Sr1 N1 C1 -125.6(6) . . . . ?
O12 Sr1 N1 C1 -115.8(7) 1_554 . . . ?
O5 Sr1 N1 C1 -45.5(7) 1_654 . . . ?
N4 Sr1 N1 C1 125.0(6) 1_644 . . . ?
C12 Sr1 N1 C1 -49.0(6) 1_654 . . . ?
Sr2 Sr1 N1 C1 -16.5(7) 1_654 . . . ?
Sr2 Sr1 N1 C1 -119.6(6) 1_554 . . . ?
O11 Sr1 N1 C4 -8.9(8) . . . . ?
O7 Sr1 N1 C4 -146.8(7) 1_644 . . . ?
O10 Sr1 N1 C4 -91.8(9) . . . . ?
O1 Sr1 N1 C4 -172.0(9) . . . . ?
O9 Sr1 N1 C4 55.4(9) . . . . ?
O12 Sr1 N1 C4 65.3(8) 1_554 . . . ?
O5 Sr1 N1 C4 135.6(8) 1_654 . . . ?
N4 Sr1 N1 C4 -54.0(9) 1_644 . . . ?
C12 Sr1 N1 C4 132.1(8) 1_654 . . . ?
Sr2 Sr1 N1 C4 164.5(7) 1_654 . . . ?
Sr2 Sr1 N1 C4 61.4(8) 1_554 . . . ?
O13 Sr2 N2 C2 7.0(8) . . . . ?
O5 Sr2 N2 C2 146.3(7) . . . . ?
O14 Sr2 N2 C2 91.7(8) . . . . ?
O12 Sr2 N2 C2 -57.7(9) . . . . ?
O3 Sr2 N2 C2 169.9(9) . . . . ?
O9 Sr2 N2 C2 -67.1(8) 1_556 . . . ?
O7 Sr2 N2 C2 -136.6(8) 1_545 . . . ?
N3 Sr2 N2 C2 52.2(9) . . . . ?
C11 Sr2 N2 C2 -133.7(8) 1_545 . . . ?
Sr1 Sr2 N2 C2 -166.1(7) 1_456 . . . ?
Sr1 Sr2 N2 C2 -63.2(8) 1_556 . . . ?
O13 Sr2 N2 C3 -169.9(7) . . . . ?
O5 Sr2 N2 C3 -30.6(8) . . . . ?
O14 Sr2 N2 C3 -85.3(7) . . . . ?
O12 Sr2 N2 C3 125.3(6) . . . . ?
O3 Sr2 N2 C3 -7.1(6) . . . . ?
O9 Sr2 N2 C3 115.9(7) 1_556 . . . ?
O7 Sr2 N2 C3 46.4(7) 1_545 . . . ?
N3 Sr2 N2 C3 -124.7(7) . . . . ?
C11 Sr2 N2 C3 49.3(7) 1_545 . . . ?
Sr1 Sr2 N2 C3 16.9(8) 1_456 . . . ?
Sr1 Sr2 N2 C3 119.8(6) 1_556 . . . ?
O13 Sr2 N3 C7 -4.5(8) . . . . ?
O5 Sr2 N3 C7 179.4(9) . . . . ?
O14 Sr2 N3 C7 -90.2(8) . . . . ?
O12 Sr2 N3 C7 88.6(8) . . . . ?
O3 Sr2 N3 C7 -134.3(7) . . . . ?
O9 Sr2 N3 C7 48.0(9) 1_556 . . . ?
O7 Sr2 N3 C7 139.9(8) 1_545 . . . ?
N2 Sr2 N3 C7 -50.2(9) . . . . ?
C11 Sr2 N3 C7 139.5(7) 1_545 . . . ?
Sr1 Sr2 N3 C7 159.8(8) 1_456 . . . ?
Sr1 Sr2 N3 C7 69.2(8) 1_556 . . . ?
O13 Sr2 N3 C10 -179.0(7) . . . . ?
O5 Sr2 N3 C10 4.9(6) . . . . ?
O14 Sr2 N3 C10 95.3(7) . . . . ?
O12 Sr2 N3 C10 -85.9(7) . . . . ?
O3 Sr2 N3 C10 51.2(7) . . . . ?
O9 Sr2 N3 C10 -126.5(6) 1_556 . . . ?
O7 Sr2 N3 C10 -34.6(7) 1_545 . . . ?
N2 Sr2 N3 C10 135.3(6) . . . . ?
C11 Sr2 N3 C10 -35.1(8) 1_545 . . . ?
Sr1 Sr2 N3 C10 -14.7(6) 1_456 . . . ?
Sr1 Sr2 N3 C10 -105.4(6) 1_556 . . . ?
C4 N1 C1 C2 0.9(12) . . . . ?
Sr1 N1 C1 C2 -178.2(7) . . . . ?
C4 N1 C1 C5 -178.1(9) . . . . ?
Sr1 N1 C1 C5 2.8(11) . . . . ?
C3 N2 C2 C1 -0.6(13) . . . . ?
Sr2 N2 C2 C1 -177.7(6) . . . . ?
N1 C1 C2 N2 0.6(13) . . . . ?
C5 C1 C2 N2 179.6(9) . . . . ?
C2 N2 C3 C4 -0.9(12) . . . . ?
Sr2 N2 C3 C4 176.4(7) . . . . ?
C2 N2 C3 C6 -177.5(8) . . . . ?
Sr2 N2 C3 C6 -0.2(11) . . . . ?
C1 N1 C4 C3 -2.4(13) . . . . ?
Sr1 N1 C4 C3 176.5(7) . . . . ?
N2 C3 C4 N1 2.5(14) . . . . ?
C6 C3 C4 N1 178.9(9) . . . . ?
Sr1 O1 C5 O2 -155.4(8) . . . . ?
Sr1 O1 C5 C1 29.2(12) . . . . ?
N1 C1 C5 O1 -20.5(14) . . . . ?
C2 C1 C5 O1 160.5(9) . . . . ?
N1 C1 C5 O2 163.7(8) . . . . ?
C2 C1 C5 O2 -15.4(14) . . . . ?
Sr2 O3 C6 O4 149.8(9) . . . . ?
Sr2 O3 C6 C3 -24.8(12) . . . . ?
C4 C3 C6 O4 23.8(15) . . . . ?
N2 C3 C6 O4 -159.6(9) . . . . ?
C4 C3 C6 O3 -161.1(9) . . . . ?
N2 C3 C6 O3 15.5(14) . . . . ?
C10 N3 C7 C8 0.9(13) . . . . ?
Sr2 N3 C7 C8 -173.4(6) . . . . ?
C9 N4 C8 C7 1.6(13) . . . . ?
Sr1 N4 C8 C7 -174.0(7) 1_466 . . . ?
C9 N4 C8 C11 178.7(8) . . . . ?
Sr1 N4 C8 C11 3.1(11) 1_466 . . . ?
N3 C7 C8 N4 -2.2(13) . . . . ?
N3 C7 C8 C11 -179.3(9) . . . . ?
C8 N4 C9 C10 0.1(14) . . . . ?
Sr1 N4 C9 C10 175.1(7) 1_466 . . . ?
C7 N3 C10 C9 0.7(13) . . . . ?
Sr2 N3 C10 C9 175.7(7) . . . . ?
C7 N3 C10 C12 179.3(8) . . . . ?
Sr2 N3 C10 C12 -5.7(11) . . . . ?
N4 C9 C10 N3 -1.3(14) . . . . ?
N4 C9 C10 C12 -179.9(9) . . . . ?
Sr1 O7 C11 O8 172.1(7) 1_466 . . . ?
Sr2 O7 C11 O8 37.2(12) 1_565 . . . ?
Sr1 O7 C11 C8 -10.0(11) 1_466 . . . ?
Sr2 O7 C11 C8 -144.9(6) 1_565 . . . ?
Sr1 O7 C11 Sr2 134.9(8) 1_466 . . 1_565 ?
N4 C8 C11 O8 -178.3(9) . . . . ?
C7 C8 C11 O8 -1.0(13) . . . . ?
N4 C8 C11 O7 3.6(12) . . . . ?
C7 C8 C11 O7 -179.2(8) . . . . ?
N4 C8 C11 Sr2 -50.6(15) . . . 1_565 ?
C7 C8 C11 Sr2 126.6(9) . . . 1_565 ?
Sr2 O5 C12 O6 -174.4(7) . . . . ?
Sr1 O5 C12 O6 -34.4(12) 1_456 . . . ?
Sr2 O5 C12 C10 3.3(12) . . . . ?
Sr1 O5 C12 C10 143.3(7) 1_456 . . . ?
Sr2 O5 C12 Sr1 -139.9(9) . . . 1_456 ?
N3 C10 C12 O6 -179.9(9) . . . . ?
C9 C10 C12 O6 -1.3(14) . . . . ?
N3 C10 C12 O5 2.3(14) . . . . ?
C9 C10 C12 O5 -179.1(9) . . . . ?
N3 C10 C12 Sr1 56.5(15) . . . 1_456 ?
C9 C10 C12 Sr1 -124.9(10) . . . 1_456 ?
####################################################################### 
# 
# 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_H2pzdc
_database_code_depnum_ccdc_archive 'CCDC 1543822'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H8 N2 O6'
_chemical_formula_moiety         'C6 H8 N2 O6'
_chemical_formula_weight         204.14
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.9599(6)
_cell_length_b                   7.1381(4)
_cell_length_c                   9.3226(6)
_cell_angle_alpha                92.721(7)
_cell_angle_beta                 105.178(7)
_cell_angle_gamma                110.866(8)
_cell_volume                     412.56(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2181
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             212.00
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.985

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'R-Axis Rapid II'
_diffrn_reflns_number            5008
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1767
_reflns_number_gt                769
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1674
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1767
_refine_ls_number_parameters     143
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1035P)²+0.1123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
O1 O 0.2539(4) -0.1420(3) 0.4792(2) 0.0428(6) Uani 1.0 2 d . . .
O2 O 0.2689(4) 0.1290(3) 0.6185(2) 0.0491(6) Uani 1.0 2 d . . .
O3 O 0.2453(4) 0.6417(3) 0.0209(2) 0.0423(6) Uani 1.0 2 d . . .
O4 O 0.2306(4) 0.3704(3) -0.1184(2) 0.0493(7) Uani 1.0 2 d . . .
O5 O 0.2327(5) 0.5434(4) 0.6523(3) 0.0470(7) Uani 1.0 2 d . . .
O6 O 0.2676(4) 0.9568(4) 0.8484(3) 0.0471(7) Uani 1.0 2 d . . .
N1 N 0.2431(4) 0.3304(3) 0.3878(2) 0.0312(7) Uani 1.0 2 d . . .
N2 N 0.2562(4) 0.1699(3) 0.1128(2) 0.0311(6) Uani 1.0 2 d . . .
C1 C 0.2592(5) 0.0294(4) 0.4947(3) 0.0298(7) Uani 1.0 2 d . . .
C2 C 0.2541(4) 0.1472(4) 0.3656(3) 0.0270(7) Uani 1.0 2 d . . .
C3 C 0.2390(5) 0.4319(4) 0.2711(3) 0.0314(7) Uani 1.0 2 d . . .
C4 C 0.2459(4) 0.3515(4) 0.1346(3) 0.0280(7) Uani 1.0 2 d . . .
C5 C 0.2603(5) 0.0677(4) 0.2287(3) 0.0319(7) Uani 1.0 2 d . . .
C6 C 0.2410(5) 0.4703(4) 0.0056(3) 0.0295(7) Uani 1.0 2 d . . .
H1 H 0.2713 0.0580 0.6850 0.0589 Uiso 1.0 2 calc R . .
H2 H 0.2314 0.5591 0.2814 0.0377 Uiso 1.0 2 calc R . .
H3 H 0.2674 -0.0596 0.2177 0.0383 Uiso 1.0 2 calc R . .
H4 H 0.2279 0.4413 -0.1850 0.0591 Uiso 1.0 2 calc R . .
H5 H 0.220(5) 0.637(6) 0.621(4) 0.053(12) Uiso 1.0 2 d . . .
H6 H 0.220(5) 0.467(5) 0.579(4) 0.046(9) Uiso 1.0 2 d . . .
H7 H 0.264(6) 1.043(6) 0.918(4) 0.063(11) Uiso 1.0 2 d . . .
H8 H 0.268(5) 0.853(5) 0.872(3) 0.037(9) Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.212(4) yes . .
O2 C1 1.299(4) yes . .
O3 C6 1.213(4) yes . .
O4 C6 1.300(4) yes . .
N1 C2 1.347(4) yes . .
N1 C3 1.335(4) yes . .
N2 C4 1.333(4) yes . .
N2 C5 1.332(4) yes . .
C1 C2 1.500(4) yes . .
C2 C5 1.390(4) yes . .
C3 C4 1.390(4) yes . .
C4 C6 1.505(4) yes . .
O2 H1 0.820 no . .
O4 H4 0.820 no . .
O5 H5 0.76(4) no . .
O5 H6 0.82(4) no . .
O6 H7 0.88(4) no . .
O6 H8 0.78(4) no . .
C3 H2 0.930 no . .
C5 H3 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 N1 C3 116.3(3) yes . . .
C4 N2 C5 116.8(3) yes . . .
O1 C1 O2 125.5(3) yes . . .
O1 C1 C2 120.9(3) yes . . .
O2 C1 C2 113.5(3) yes . . .
N1 C2 C1 117.6(3) yes . . .
N1 C2 C5 121.9(3) yes . . .
C1 C2 C5 120.5(3) yes . . .
N1 C3 C4 121.5(3) yes . . .
N2 C4 C3 122.1(3) yes . . .
N2 C4 C6 117.9(3) yes . . .
C3 C4 C6 120.0(3) yes . . .
N2 C5 C2 121.4(3) yes . . .
O3 C6 O4 125.5(3) yes . . .
O3 C6 C4 121.1(3) yes . . .
O4 C6 C4 113.3(3) yes . . .
C1 O2 H1 109.472 no . . .
C6 O4 H4 109.471 no . . .
H5 O5 H6 105(4) no . . .
H7 O6 H8 116(4) no . . .
N1 C3 H2 119.268 no . . .
C4 C3 H2 119.274 no . . .
N2 C5 H3 119.278 no . . .
C2 C5 H3 119.291 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C3 C4 0.0(4) no . . . .
C3 N1 C2 C1 179.94(19) no . . . .
C3 N1 C2 C5 -0.2(4) no . . . .
C4 N2 C5 C2 -0.0(4) no . . . .
C5 N2 C4 C3 -0.2(4) no . . . .
C5 N2 C4 C6 -179.99(19) no . . . .
O1 C1 C2 N1 174.8(3) no . . . .
O1 C1 C2 C5 -5.1(4) no . . . .
O2 C1 C2 N1 -5.0(4) no . . . .
O2 C1 C2 C5 175.1(2) no . . . .
N1 C2 C5 N2 0.2(4) no . . . .
C1 C2 C5 N2 -179.9(2) no . . . .
N1 C3 C4 N2 0.2(4) no . . . .
N1 C3 C4 C6 -180.0(2) no . . . .
N2 C4 C6 O3 -175.3(3) no . . . .
N2 C4 C6 O4 5.1(4) no . . . .
C3 C4 C6 O3 4.9(4) no . . . .
C3 C4 C6 O4 -174.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N1 3.539(3) no . .
O1 C5 2.835(4) no . .
O2 N1 2.645(3) no . .
O3 N2 3.535(3) no . .
O3 C3 2.832(4) no . .
O4 N2 2.645(3) no . .
N1 N2 2.795(3) no . .
C2 C4 2.658(4) no . .
C3 C5 2.673(5) no . .
O1 O1 3.206(3) no . 2_656
O1 O2 3.548(4) no . 2_556
O1 O5 2.811(4) no . 1_545
O1 O5 3.429(3) no . 2_556
O1 O6 3.450(3) no . 1_545
O1 C1 3.131(4) no . 2_656
O1 C2 3.365(4) no . 2_656
O1 C3 3.484(4) no . 1_545
O1 C5 3.591(4) no . 2_656
O2 O1 3.548(4) no . 2_556
O2 O2 3.557(3) no . 2_556
O2 O4 3.054(4) no . 1_556
O2 O5 3.066(4) no . .
O2 O6 2.522(3) no . 1_545
O2 C1 3.285(4) no . 2_556
O2 C2 3.515(4) no . 2_556
O2 C3 3.580(3) no . 2_666
O3 O3 3.196(3) no . 2_565
O3 O4 3.554(4) no . 2_665
O3 O5 3.446(3) no . 1_554
O3 O6 2.810(4) no . 1_554
O3 O6 3.432(3) no . 2_676
O3 C3 3.585(4) no . 2_565
O3 C4 3.365(4) no . 2_565
O3 C5 3.482(4) no . 1_565
O3 C6 3.126(4) no . 2_565
O4 O2 3.054(4) no . 1_554
O4 O3 3.554(4) no . 2_665
O4 O4 3.562(3) no . 2_665
O4 O5 2.520(3) no . 1_554
O4 O6 3.062(4) no . 1_544
O4 C4 3.522(4) no . 2_665
O4 C5 3.572(3) no . 2_555
O4 C6 3.287(4) no . 2_665
O5 O1 2.811(4) no . 1_565
O5 O1 3.429(3) no . 2_556
O5 O2 3.066(4) no . .
O5 O3 3.446(3) no . 1_556
O5 O4 2.520(3) no . 1_556
O5 O5 3.539(4) no . 2_566
O5 O6 3.294(4) no . .
O5 N1 2.866(4) no . .
O5 N1 3.560(4) no . 2_666
O5 N2 3.456(3) no . 2_666
O5 C2 3.520(4) no . 2_666
O5 C3 3.598(5) no . 2_566
O5 C3 3.495(5) no . 2_666
O5 C4 3.439(4) no . 2_666
O5 C5 3.474(4) no . 2_666
O5 C6 3.347(4) no . 1_556
O6 O1 3.450(3) no . 1_565
O6 O2 2.522(3) no . 1_565
O6 O3 2.810(4) no . 1_556
O6 O3 3.432(3) no . 2_676
O6 O4 3.062(4) no . 1_566
O6 O5 3.294(4) no . .
O6 O6 3.530(4) no . 2_677
O6 N1 3.460(3) no . 2_566
O6 N2 2.868(4) no . 1_566
O6 N2 3.551(4) no . 2_566
O6 C1 3.351(4) no . 1_565
O6 C2 3.444(4) no . 2_566
O6 C3 3.472(4) no . 2_566
O6 C4 3.516(4) no . 2_566
O6 C5 3.492(5) no . 2_566
N1 O5 2.866(4) no . .
N1 O5 3.560(4) no . 2_666
N1 O6 3.460(3) no . 2_566
N1 N1 3.530(3) no . 2_666
N2 O5 3.456(3) no . 2_666
N2 O6 2.868(4) no . 1_544
N2 O6 3.551(4) no . 2_566
N2 N2 3.529(3) no . 2_555
C1 O1 3.131(4) no . 2_656
C1 O2 3.285(4) no . 2_556
C1 O6 3.351(4) no . 1_545
C1 C1 3.509(5) no . 2_556
C1 C1 3.501(5) no . 2_656
C2 O1 3.365(4) no . 2_656
C2 O2 3.515(4) no . 2_556
C2 O5 3.520(4) no . 2_666
C2 O6 3.444(4) no . 2_566
C3 O1 3.484(4) no . 1_565
C3 O2 3.580(3) no . 2_666
C3 O3 3.585(4) no . 2_565
C3 O5 3.598(5) no . 2_566
C3 O5 3.495(5) no . 2_666
C3 O6 3.472(4) no . 2_566
C4 O3 3.365(4) no . 2_565
C4 O4 3.522(4) no . 2_665
C4 O5 3.439(4) no . 2_666
C4 O6 3.516(4) no . 2_566
C5 O1 3.591(4) no . 2_656
C5 O3 3.482(4) no . 1_545
C5 O4 3.572(3) no . 2_555
C5 O5 3.474(4) no . 2_666
C5 O6 3.492(5) no . 2_566
C6 O3 3.126(4) no . 2_565
C6 O4 3.287(4) no . 2_665
C6 O5 3.347(4) no . 1_554
C6 C6 3.504(5) no . 2_565
C6 C6 3.507(5) no . 2_665
O1 H1 2.2864 no . .
O1 H3 2.5525 no . .
O3 H2 2.5435 no . .
O3 H4 2.2885 no . .
N1 H1 3.4632 no . .
N1 H3 3.2178 no . .
N2 H2 3.2067 no . .
N2 H4 3.4634 no . .
C1 H3 2.6503 no . .
C2 H1 3.0546 no . .
C2 H2 3.1261 no . .
C4 H3 3.1152 no . .
C4 H4 3.0573 no . .
C6 H2 2.6423 no . .
O1 H2 2.6865 no . 1_545
O1 H3 3.5249 no . 2_656
O1 H4 3.5855 no . 2_555
O1 H5 2.10(4) no . 1_545
O1 H6 2.93(4) no . 1_545
O1 H6 3.17(3) no . 2_556
O2 H2 3.2420 no . 2_666
O2 H3 3.4092 no . 2_656
O2 H4 2.9581 no . 1_556
O2 H5 3.41(4) no . 1_545
O2 H6 2.59(4) no . .
O2 H7 2.90(4) no . 1_545
O2 H8 3.15(3) no . 1_545
O3 H1 3.5924 no . 2_666
O3 H2 3.5127 no . 2_565
O3 H3 2.6801 no . 1_565
O3 H7 3.03(4) no . 1_554
O3 H7 3.23(3) no . 2_676
O3 H8 2.09(3) no . 1_554
O4 H1 2.9579 no . 1_554
O4 H2 3.4018 no . 2_565
O4 H3 3.2314 no . 2_555
O4 H5 3.16(4) no . 1_554
O4 H6 2.92(4) no . 1_554
O4 H7 2.46(5) no . 1_544
O4 H8 3.37(4) no . 1_554
O5 H1 3.5908 no . .
O5 H1 3.5780 no . 1_565
O5 H2 3.4636 no . .
O5 H2 3.2797 no . 2_566
O5 H4 1.7166 no . 1_556
O5 H5 3.27(3) no . 2_566
O5 H6 3.29(3) no . 2_566
O5 H8 2.84(4) no . .
O6 H1 1.7193 no . 1_565
O6 H3 3.4504 no . 1_566
O6 H3 3.2844 no . 2_666
O6 H4 3.5823 no . 1_556
O6 H4 3.5880 no . 1_566
O6 H5 2.91(4) no . .
O6 H7 3.41(4) no . 2_677
O6 H8 3.35(3) no . 2_677
N1 H1 3.5274 no . 2_556
N1 H5 3.08(4) no . .
N1 H5 3.29(4) no . 2_566
N1 H6 2.06(4) no . .
N1 H6 3.42(3) no . 2_666
N1 H8 3.48(3) no . 2_566
N2 H4 3.5364 no . 2_665
N2 H5 3.56(3) no . 2_666
N2 H7 2.01(4) no . 1_544
N2 H7 3.32(4) no . 2_566
N2 H8 3.15(4) no . 1_544
N2 H8 3.34(4) no . 2_666
C1 H1 3.4421 no . 2_556
C1 H3 3.5922 no . 2_656
C1 H5 3.04(4) no . 1_545
C1 H6 3.31(4) no . .
C2 H1 3.3100 no . 2_556
C2 H5 3.39(4) no . 2_666
C2 H6 3.07(4) no . .
C2 H6 3.60(3) no . 2_666
C3 H4 3.5809 no . 2_565
C3 H5 3.57(4) no . .
C3 H5 3.47(4) no . 2_566
C3 H6 2.91(4) no . .
C3 H6 3.45(3) no . 2_666
C3 H8 3.24(3) no . 2_566
C4 H4 3.3162 no . 2_665
C4 H7 2.98(5) no . 1_544
C4 H7 3.55(3) no . 2_566
C4 H8 3.33(3) no . 2_566
C5 H1 3.5859 no . 2_656
C5 H5 3.33(3) no . 2_666
C5 H7 2.90(4) no . 1_544
C5 H7 3.33(4) no . 2_566
C5 H8 3.51(4) no . 2_666
C6 H2 3.5863 no . 2_565
C6 H4 3.4438 no . 2_665
C6 H7 3.19(5) no . 1_544
C6 H8 3.02(4) no . 1_554
H1 O3 3.5924 no . 2_666
H1 O4 2.9579 no . 1_556
H1 O5 3.5780 no . 1_545
H1 O5 3.5908 no . .
H1 O6 1.7193 no . 1_545
H1 N1 3.5274 no . 2_556
H1 C1 3.4421 no . 2_556
H1 C2 3.3100 no . 2_556
H1 C5 3.5859 no . 2_656
H1 H2 3.4870 no . 2_666
H1 H3 3.0946 no . 2_656
H1 H4 3.0848 no . 1_556
H1 H5 2.9120 no . 1_545
H1 H6 3.2355 no . .
H1 H7 2.1966 no . 1_545
H1 H8 2.3275 no . 1_545
H2 O1 2.6865 no . 1_565
H2 O2 3.2420 no . 2_666
H2 O3 3.5127 no . 2_565
H2 O4 3.4018 no . 2_565
H2 O5 3.4636 no . .
H2 O5 3.2797 no . 2_566
H2 C6 3.5863 no . 2_565
H2 H1 3.4870 no . 2_666
H2 H3 2.7512 no . 1_565
H2 H4 3.0849 no . 2_565
H2 H5 3.2161 no . .
H2 H5 3.3384 no . 2_566
H2 H6 2.8976 no . .
H2 H8 3.5312 no . 2_566
H3 O1 3.5249 no . 2_656
H3 O2 3.4092 no . 2_656
H3 O3 2.6801 no . 1_545
H3 O4 3.2314 no . 2_555
H3 O6 3.4504 no . 1_544
H3 O6 3.2844 no . 2_666
H3 C1 3.5922 no . 2_656
H3 H1 3.0946 no . 2_656
H3 H2 2.7512 no . 1_545
H3 H4 3.4757 no . 2_555
H3 H7 2.9139 no . 1_544
H3 H8 3.2574 no . 1_544
H3 H8 3.3872 no . 2_666
H4 O1 3.5855 no . 2_555
H4 O2 2.9581 no . 1_554
H4 O5 1.7166 no . 1_554
H4 O6 3.5880 no . 1_544
H4 O6 3.5823 no . 1_554
H4 N2 3.5364 no . 2_665
H4 C3 3.5809 no . 2_565
H4 C4 3.3162 no . 2_665
H4 C6 3.4438 no . 2_665
H4 H1 3.0848 no . 1_554
H4 H2 3.0849 no . 2_565
H4 H3 3.4757 no . 2_555
H4 H5 2.3359 no . 1_554
H4 H6 2.2034 no . 1_554
H4 H7 3.1203 no . 1_544
H4 H8 2.8585 no . 1_554
H5 O1 2.10(4) no . 1_565
H5 O2 3.41(4) no . 1_565
H5 O4 3.16(4) no . 1_556
H5 O5 3.27(3) no . 2_566
H5 O6 2.91(4) no . .
H5 N1 3.08(4) no . .
H5 N1 3.29(4) no . 2_566
H5 N2 3.56(3) no . 2_666
H5 C1 3.04(4) no . 1_565
H5 C2 3.39(4) no . 2_666
H5 C3 3.57(4) no . .
H5 C3 3.47(4) no . 2_566
H5 C5 3.33(3) no . 2_666
H5 H1 2.9120 no . 1_565
H5 H2 3.2161 no . .
H5 H2 3.3384 no . 2_566
H5 H4 2.3359 no . 1_556
H5 H5 3.16(4) no . 2_566
H5 H6 2.94(5) no . 2_566
H5 H8 2.61(5) no . .
H6 O1 2.93(4) no . 1_565
H6 O1 3.17(3) no . 2_556
H6 O2 2.59(4) no . .
H6 O4 2.92(4) no . 1_556
H6 O5 3.29(3) no . 2_566
H6 N1 2.06(4) no . .
H6 N1 3.42(3) no . 2_666
H6 C1 3.31(4) no . .
H6 C2 3.07(4) no . .
H6 C2 3.60(3) no . 2_666
H6 C3 2.91(4) no . .
H6 C3 3.45(3) no . 2_666
H6 H1 3.2355 no . .
H6 H2 2.8976 no . .
H6 H4 2.2034 no . 1_556
H6 H5 2.94(5) no . 2_566
H6 H6 3.24(5) no . 2_566
H7 O2 2.90(4) no . 1_565
H7 O3 3.03(4) no . 1_556
H7 O3 3.23(3) no . 2_676
H7 O4 2.46(5) no . 1_566
H7 O6 3.41(4) no . 2_677
H7 N2 2.01(4) no . 1_566
H7 N2 3.32(4) no . 2_566
H7 C4 2.98(5) no . 1_566
H7 C4 3.55(3) no . 2_566
H7 C5 2.90(4) no . 1_566
H7 C5 3.33(4) no . 2_566
H7 C6 3.19(5) no . 1_566
H7 H1 2.1966 no . 1_565
H7 H3 2.9139 no . 1_566
H7 H4 3.1203 no . 1_566
H7 H7 3.51(6) no . 2_677
H7 H8 3.13(4) no . 2_677
H8 O2 3.15(3) no . 1_565
H8 O3 2.09(3) no . 1_556
H8 O4 3.37(4) no . 1_556
H8 O5 2.84(4) no . .
H8 O6 3.35(3) no . 2_677
H8 N1 3.48(3) no . 2_566
H8 N2 3.15(4) no . 1_566
H8 N2 3.34(4) no . 2_666
H8 C3 3.24(3) no . 2_566
H8 C4 3.33(3) no . 2_566
H8 C5 3.51(4) no . 2_666
H8 C6 3.02(4) no . 1_556
H8 H1 2.3275 no . 1_565
H8 H2 3.5312 no . 2_566
H8 H3 3.2574 no . 1_566
H8 H3 3.3872 no . 2_666
H8 H4 2.8585 no . 1_556
H8 H5 2.61(5) no . .
H8 H7 3.13(4) no . 2_677
H8 H8 3.35(4) no . 2_677

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H1 O6 . . 1_545 2.522(3) 0.820 1.719 165.6 no
O4 H4 O5 . . 1_554 2.520(3) 0.820 1.717 165.8 no
O5 H5 O1 . . 1_565 2.811(4) 0.763 2.10(4) 156(4) no
O5 H6 N1 . . . 2.866(4) 0.818 2.06(4) 167(3) no
O6 H7 N2 . . 1_566 2.868(4) 0.885 2.01(4) 163(4) no
O6 H8 O3 . . 1_556 2.810(4) 0.785 2.09(4) 152(4) no
####################################################################### 
# 
# 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_Ca25pyzdc2
_database_code_depnum_ccdc_archive 'CCDC 1543809'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H10 Ca N2 O8'
_chemical_formula_moiety         'C6 H10 Ca N2 O8'
_chemical_formula_weight         278.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.6399(12)
_cell_length_b                   5.8956(4)
_cell_length_c                   15.1677(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.286(7)
_cell_angle_gamma                90.0000
_cell_volume                     1008.68(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2255
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576.00
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.877

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            3900
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             1160
_reflns_number_gt                747
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1057
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         1160
_refine_ls_number_parameters     94
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0266P)²+3.5381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ca Ca 0.2262 0.3064
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.0000 0.19097(16) 0.2500 0.0200(3) Uani 1.0 4 d . . .
O1 O -0.0988(3) 0.4393(4) 0.33404(15) 0.0296(7) Uani 1.0 8 d . . .
O2 O -0.1639(3) 0.5212(4) 0.45673(16) 0.0307(7) Uani 1.0 8 d . . .
O3 O 0.1836(3) 0.3468(6) 0.36037(19) 0.0330(7) Uani 1.0 8 d . . .
O4 O 0.1378(3) -0.1267(5) 0.26179(18) 0.0303(7) Uani 1.0 8 d . . .
N1 N 0.0063(3) 0.0583(5) 0.41255(18) 0.0218(7) Uani 1.0 8 d . . .
C1 C -0.1108(3) 0.3987(6) 0.4129(2) 0.0201(7) Uani 1.0 8 d . . .
C2 C -0.0539(3) 0.1854(6) 0.4587(2) 0.0179(7) Uani 1.0 8 d . . .
C3 C 0.0605(3) -0.1260(6) 0.4541(3) 0.0226(8) Uani 1.0 8 d . . .
H1 H 0.170(4) 0.416(8) 0.398(3) 0.040(15) Uiso 1.0 8 d . . .
H2 H 0.126(6) -0.264(11) 0.229(4) 0.10(3) Uiso 1.0 8 d . . .
H3 H 0.1038 -0.2169 0.4239 0.0271 Uiso 1.0 8 calc R . .
H4 H 0.239(5) 0.239(10) 0.392(4) 0.082(19) Uiso 1.0 8 d . . .
H5 H 0.200(5) -0.103(9) 0.261(4) 0.062(19) Uiso 1.0 8 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ca1 O1 2.412(3) yes . .
Ca1 O1 2.412(3) yes . 2_555
Ca1 O3 2.539(3) yes . .
Ca1 O3 2.539(3) yes . 2_555
Ca1 O4 2.443(3) yes . .
Ca1 O4 2.443(3) yes . 2_555
Ca1 N1 2.570(3) yes . .
Ca1 N1 2.570(3) yes . 2_555
O1 C1 1.261(5) yes . .
O2 C1 1.244(5) yes . .
N1 C2 1.336(5) yes . .
N1 C3 1.334(5) yes . .
C1 C2 1.509(5) yes . .
C2 C3 1.388(5) yes . 3_556
O3 H1 0.75(5) no . .
O3 H4 0.95(5) no . .
O4 H2 0.94(7) no . .
O4 H5 0.74(5) no . .
C3 H3 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ca1 O1 105.24(9) yes . . 2_555
O1 Ca1 O3 82.27(10) yes . . .
O1 Ca1 O3 72.25(9) yes . . 2_555
O1 Ca1 O4 144.77(9) yes . . .
O1 Ca1 O4 96.54(10) yes . . 2_555
O1 Ca1 N1 65.30(9) yes . . .
O1 Ca1 N1 141.92(8) yes . . 2_555
O1 Ca1 O3 72.25(9) yes 2_555 . .
O1 Ca1 O3 82.27(10) yes 2_555 . 2_555
O1 Ca1 O4 96.54(10) yes 2_555 . .
O1 Ca1 O4 144.77(9) yes 2_555 . 2_555
O1 Ca1 N1 141.92(8) yes 2_555 . .
O1 Ca1 N1 65.30(9) yes 2_555 . 2_555
O3 Ca1 O3 137.58(11) yes . . 2_555
O3 Ca1 O4 78.38(10) yes . . .
O3 Ca1 O4 139.11(10) yes . . 2_555
O3 Ca1 N1 69.96(10) yes . . .
O3 Ca1 N1 124.25(10) yes . . 2_555
O3 Ca1 O4 139.11(10) yes 2_555 . .
O3 Ca1 O4 78.38(10) yes 2_555 . 2_555
O3 Ca1 N1 124.25(10) yes 2_555 . .
O3 Ca1 N1 69.96(10) yes 2_555 . 2_555
O4 Ca1 O4 79.93(11) yes . . 2_555
O4 Ca1 N1 80.43(10) yes . . .
O4 Ca1 N1 72.54(9) yes . . 2_555
O4 Ca1 N1 72.54(9) yes 2_555 . .
O4 Ca1 N1 80.43(10) yes 2_555 . 2_555
N1 Ca1 N1 144.58(10) yes . . 2_555
Ca1 O1 C1 124.4(2) yes . . .
Ca1 N1 C2 116.0(2) yes . . .
Ca1 N1 C3 126.8(3) yes . . .
C2 N1 C3 117.2(3) yes . . .
O1 C1 O2 125.6(3) yes . . .
O1 C1 C2 117.1(3) yes . . .
O2 C1 C2 117.2(3) yes . . .
N1 C2 C1 117.0(3) yes . . .
N1 C2 C3 121.2(3) yes . . 3_556
C1 C2 C3 121.9(3) yes . . 3_556
N1 C3 C2 121.6(4) yes . . 3_556
Ca1 O3 H1 113(4) no . . .
Ca1 O3 H4 117(4) no . . .
H1 O3 H4 104(5) no . . .
Ca1 O4 H2 127(4) no . . .
Ca1 O4 H5 119(4) no . . .
H2 O4 H5 100(6) no . . .
N1 C3 H3 119.187 no . . .
C2 C3 H3 119.183 no 3_556 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ca1 O1 C1 -144.36(17) no . . 2_555 2_555
O1 Ca1 O1 C1 -144.36(17) no 2_555 . . .
O3 Ca1 O1 C1 -75.20(18) no . . . .
O3 Ca1 O1 C1 139.1(2) no 2_555 . . .
O4 Ca1 O1 C1 -18.2(3) no . . . .
O4 Ca1 O1 C1 63.59(18) no 2_555 . . .
O1 Ca1 N1 C2 3.95(15) no . . . .
O1 Ca1 N1 C3 -178.0(3) no . . . .
N1 Ca1 O1 C1 -3.76(16) no . . . .
O1 Ca1 N1 C2 87.2(2) no . . 2_555 2_555
O1 Ca1 N1 C3 -94.8(3) no . . 2_555 2_555
N1 Ca1 O1 C1 146.40(16) no 2_555 . . .
O3 Ca1 O1 C1 139.1(2) no . . 2_555 2_555
O3 Ca1 O1 C1 -75.20(18) no 2_555 . 2_555 2_555
O4 Ca1 O1 C1 63.59(18) no . . 2_555 2_555
O4 Ca1 O1 C1 -18.2(3) no 2_555 . 2_555 2_555
O1 Ca1 N1 C2 87.2(2) no 2_555 . . .
O1 Ca1 N1 C3 -94.8(3) no 2_555 . . .
N1 Ca1 O1 C1 146.40(16) no . . 2_555 2_555
O1 Ca1 N1 C2 3.95(15) no 2_555 . 2_555 2_555
O1 Ca1 N1 C3 -178.0(3) no 2_555 . 2_555 2_555
N1 Ca1 O1 C1 -3.76(16) no 2_555 . 2_555 2_555
O3 Ca1 N1 C2 94.54(18) no . . . .
O3 Ca1 N1 C3 -87.4(2) no . . . .
O3 Ca1 N1 C2 -40.1(2) no . . 2_555 2_555
O3 Ca1 N1 C3 137.99(18) no . . 2_555 2_555
O3 Ca1 N1 C2 -40.1(2) no 2_555 . . .
O3 Ca1 N1 C3 137.99(18) no 2_555 . . .
O3 Ca1 N1 C2 94.54(18) no 2_555 . 2_555 2_555
O3 Ca1 N1 C3 -87.4(2) no 2_555 . 2_555 2_555
O4 Ca1 N1 C2 175.57(18) no . . . .
O4 Ca1 N1 C3 -6.36(19) no . . . .
O4 Ca1 N1 C2 -102.07(18) no . . 2_555 2_555
O4 Ca1 N1 C3 76.0(2) no . . 2_555 2_555
O4 Ca1 N1 C2 -102.07(18) no 2_555 . . .
O4 Ca1 N1 C3 76.0(2) no 2_555 . . .
O4 Ca1 N1 C2 175.57(18) no 2_555 . 2_555 2_555
O4 Ca1 N1 C3 -6.36(19) no 2_555 . 2_555 2_555
N1 Ca1 N1 C2 -144.08(15) no . . 2_555 2_555
N1 Ca1 N1 C3 34.0(3) no . . 2_555 2_555
N1 Ca1 N1 C2 -144.08(15) no 2_555 . . .
N1 Ca1 N1 C3 34.0(3) no 2_555 . . .
Ca1 O1 C1 O2 -178.12(19) no . . . .
Ca1 O1 C1 C2 3.1(4) no . . . .
Ca1 N1 C2 C1 -4.2(3) no . . . .
Ca1 N1 C2 C3 177.64(17) no . . . 3_556
Ca1 N1 C3 C2 -177.42(17) no . . . 3_556
C2 N1 C3 C2 0.6(5) no . . . 3_556
C3 N1 C2 C1 177.6(3) no . . . .
C3 N1 C2 C3 -0.6(4) no . . . 3_556
O1 C1 C2 N1 1.1(4) no . . . .
O1 C1 C2 C3 179.2(3) no . . . 3_556
O2 C1 C2 N1 -177.8(3) no . . . .
O2 C1 C2 C3 0.4(5) no . . . 3_556
N1 C2 C3 N1 0.6(5) no . . 3_556 3_556
C1 C2 C3 N1 -177.5(3) no . . 3_556 3_556

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ca1 C1 3.293(4) no . 2_555
Ca1 C2 3.376(4) no . 2_555
Ca1 C3 3.535(4) no . 2_555
O2 N1 3.532(4) no . .
O2 C3 2.811(4) no . 3_556
O3 C2 3.579(5) no . .
O3 C3 3.584(5) no . .
O4 C3 3.257(5) no . .
O4 C3 3.510(4) no . 2_555
N1 N1 2.780(4) no . 3_556
C2 C2 2.673(5) no . 3_556
C3 C3 2.665(6) no . 3_556
O1 O3 3.584(4) no . 5_455
O1 O4 2.922(4) no . 2_565
O1 O4 3.015(4) no . 5_455
O1 C3 3.414(4) no . 1_565
O2 O3 2.944(4) no . 3_566
O2 O3 2.773(4) no . 5_455
O2 O4 3.386(4) no . 5_455
O2 N1 3.412(4) no . 3_566
O2 C1 3.352(4) no . 3_566
O2 C2 3.076(4) no . 3_566
O2 C3 3.347(5) no . 1_565
O2 C3 3.314(5) no . 5_455
O3 O1 3.584(4) no . 5_545
O3 O2 2.944(4) no . 3_566
O3 O2 2.773(4) no . 5_545
O3 O4 3.430(5) no . 1_565
O3 O4 3.112(5) no . 6_555
O3 C1 3.521(5) no . 5_545
O4 O1 2.922(4) no . 2_545
O4 O1 3.015(4) no . 5_545
O4 O2 3.386(4) no . 5_545
O4 O3 3.430(5) no . 1_545
O4 O3 3.112(5) no . 6_545
O4 C1 3.245(4) no . 5_545
N1 O2 3.412(4) no . 3_566
C1 O2 3.352(4) no . 3_566
C1 O3 3.521(5) no . 5_455
C1 O4 3.245(4) no . 5_455
C1 C1 3.420(4) no . 3_566
C1 C2 3.411(5) no . 3_566
C1 C3 3.407(5) no . 1_565
C2 O2 3.076(4) no . 3_566
C2 C1 3.411(5) no . 3_566
C3 O1 3.414(4) no . 1_545
C3 O2 3.347(5) no . 1_545
C3 O2 3.314(5) no . 5_545
C3 C1 3.407(5) no . 1_545
Ca1 H1 2.91(4) no . 2_555
Ca1 H2 3.11(7) no . 2_555
Ca1 H3 3.5534 no . .
Ca1 H3 3.5534 no . 2_555
Ca1 H4 3.08(5) no . 2_555
Ca1 H5 2.87(5) no . 2_555
O1 H1 3.04(5) no . .
O1 H1 3.41(5) no . 2_555
O1 H5 3.58(5) no . 2_555
O2 H3 2.5221 no . 3_556
O3 H5 3.07(6) no . .
O4 H2 3.21(7) no . 2_555
O4 H3 2.6391 no . .
O4 H3 3.4949 no . 2_555
O4 H4 2.96(6) no . .
N1 H1 2.88(5) no . .
N1 H2 2.99(6) no . 2_555
N1 H3 3.2003 no . 3_556
N1 H4 3.00(6) no . .
N1 H5 3.24(5) no . 2_555
C1 H1 3.33(5) no . .
C1 H3 2.6800 no . 3_556
C2 H1 3.26(5) no . .
C2 H3 3.1231 no . .
C3 H2 3.17(6) no . 2_555
C3 H3 3.5942 no . 3_556
C3 H4 3.29(6) no . .
H2 H2 3.15(9) no . 2_555
H2 H3 3.0473 no . .
H2 H3 3.0850 no . 2_555
H3 H4 3.2120 no . .
H3 H5 3.0220 no . .
H4 H5 2.78(8) no . .
Ca1 H2 3.58(7) no . 1_565
Ca1 H2 3.58(7) no . 2_565
O1 H2 1.98(7) no . 2_565
O1 H2 3.43(6) no . 5_455
O1 H3 3.1531 no . 1_565
O1 H4 2.88(6) no . 5_455
O1 H5 3.15(5) no . 2_565
O1 H5 2.35(5) no . 5_455
O2 H1 2.25(5) no . 3_566
O2 H1 3.02(5) no . 5_455
O2 H2 3.21(7) no . 2_565
O2 H3 2.9777 no . 5_455
O2 H4 3.01(6) no . 3_566
O2 H4 1.83(5) no . 5_455
O2 H5 3.08(5) no . 5_455
O3 H2 3.01(6) no . 1_565
O3 H2 2.94(7) no . 6_555
O3 H3 2.9746 no . 1_565
O3 H5 2.57(6) no . 6_555
O4 H1 3.36(5) no . 1_545
O4 H2 3.46(7) no . 6_555
O4 H4 3.12(6) no . 6_545
O4 H5 3.45(6) no . 6_545
N1 H4 3.58(6) no . 5_445
C1 H1 3.30(5) no . 3_566
C1 H2 2.90(7) no . 2_565
C1 H3 3.3463 no . 1_565
C1 H3 3.4350 no . 5_455
C1 H4 2.63(6) no . 5_455
C1 H5 2.77(5) no . 5_455
C2 H1 3.50(5) no . 5_445
C2 H4 3.54(6) no . 5_445
C3 H1 3.19(5) no . 1_545
H1 O2 2.25(5) no . 3_566
H1 O2 3.02(5) no . 5_545
H1 O4 3.36(5) no . 1_565
H1 C1 3.30(5) no . 3_566
H1 C2 3.50(5) no . 5_555
H1 C3 3.19(5) no . 1_565
H1 H2 3.13(8) no . 1_565
H1 H2 3.57(9) no . 6_555
H1 H3 2.3614 no . 1_565
H1 H4 3.24(7) no . 7_556
H1 H5 3.58(7) no . 1_565
H1 H5 3.16(8) no . 6_555
H2 Ca1 3.58(7) no . 1_545
H2 O1 1.98(7) no . 2_545
H2 O1 3.43(6) no . 5_545
H2 O2 3.21(7) no . 2_545
H2 O3 3.01(6) no . 1_545
H2 O3 2.94(7) no . 6_545
H2 O4 3.46(7) no . 6_545
H2 C1 2.90(7) no . 2_545
H2 H1 3.13(8) no . 1_545
H2 H1 3.57(9) no . 6_545
H2 H4 2.69(9) no . 6_545
H2 H5 2.83(8) no . 6_545
H3 O1 3.1531 no . 1_545
H3 O2 2.9777 no . 5_545
H3 O3 2.9746 no . 1_545
H3 C1 3.3463 no . 1_545
H3 C1 3.4350 no . 5_545
H3 H1 2.3614 no . 1_545
H4 O1 2.88(6) no . 5_545
H4 O2 3.01(6) no . 3_566
H4 O2 1.83(5) no . 5_545
H4 O4 3.12(6) no . 6_555
H4 N1 3.58(6) no . 5_555
H4 C1 2.63(6) no . 5_545
H4 C2 3.54(6) no . 5_555
H4 H1 3.24(7) no . 7_556
H4 H2 2.69(9) no . 6_555
H4 H4 3.23(8) no . 7_556
H4 H5 2.76(8) no . 6_555
H5 O1 3.15(5) no . 2_545
H5 O1 2.35(5) no . 5_545
H5 O2 3.08(5) no . 5_545
H5 O3 2.57(6) no . 6_545
H5 O4 3.45(6) no . 6_555
H5 C1 2.77(5) no . 5_545
H5 H1 3.58(7) no . 1_545
H5 H1 3.16(8) no . 6_545
H5 H2 2.83(8) no . 6_555
H5 H4 2.76(8) no . 6_545
H5 H5 3.22(8) no . 6_545
H5 H5 3.22(8) no . 6_555

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H1 O2 . . 3_566 2.944(4) 0.749 2.25(5) 154(5) no
O3 H4 O2 . . 5_545 2.773(4) 0.945 1.83(5) 175(6) no
O4 H2 O1 . . 2_545 2.922(4) 0.943 1.98(7) 176(6) no
O4 H5 O1 . . 5_545 3.015(4) 0.735 2.35(5) 152(5) no

####################################################################### 
# 
# 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_Ca25pyzdc1
_database_code_depnum_ccdc_archive 'CCDC 1543819'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H8 Ca N2 O7'
_chemical_formula_moiety         'C6 H8 Ca N2 O7'
_chemical_formula_weight         260.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.5656(8)
_cell_length_b                   8.5184(11)
_cell_length_c                   9.2413(10)
_cell_angle_alpha                105.140(5)
_cell_angle_beta                 95.387(4)
_cell_angle_gamma                99.325(7)
_cell_volume                     487.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2072
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             268.00
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-Axis II'
_diffrn_reflns_number            4912
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.910
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2038
_reflns_number_gt                1852
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1215
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2038
_refine_ls_number_parameters     169
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0640P)²+0.1905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ca Ca 0.2262 0.3064
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.75388(7) 0.09468(5) 0.65120(4) 0.01871(17) Uani 1.0 2 d . . .
O1 O 0.5911(3) 0.3356(3) 0.68241(18) 0.0325(5) Uani 1.0 2 d . . .
O2 O 0.5798(4) 0.6022(3) 0.7886(2) 0.0347(5) Uani 1.0 2 d . . .
O3 O 0.3604(3) 0.0065(3) 0.61598(16) 0.0241(4) Uani 1.0 2 d . . .
O4 O 0.0763(3) 0.0228(3) 0.73342(17) 0.0253(4) Uani 1.0 2 d . . .
O5 O 0.6809(3) -0.2148(3) 0.5850(2) 0.0285(4) Uani 1.0 2 d . . .
O6 O 0.9728(4) 0.2809(3) 0.5463(2) 0.0312(5) Uani 1.0 2 d . . .
O7 O 1.1629(4) 0.6009(3) 0.7033(3) 0.0437(6) Uani 1.0 2 d . . .
N1 N 0.9248(4) 0.3534(3) 0.88383(19) 0.0239(5) Uani 1.0 2 d . . .
N2 N 0.5978(4) 0.0406(3) 0.88311(19) 0.0228(5) Uani 1.0 2 d . . .
C1 C 0.6509(4) 0.4734(3) 0.7797(3) 0.0242(5) Uani 1.0 2 d . . .
C2 C 0.8345(4) 0.4845(3) 0.8982(3) 0.0220(5) Uani 1.0 2 d . . .
C3 C 1.0917(4) 0.3692(3) 0.9855(3) 0.0250(5) Uani 1.0 2 d . . .
C4 C 0.2625(4) 0.0130(3) 0.7281(3) 0.0193(5) Uani 1.0 2 d . . .
C5 C 0.3896(4) 0.0071(3) 0.8727(2) 0.0191(5) Uani 1.0 2 d . . .
C6 C 0.7084(4) 0.0349(3) 1.0113(3) 0.0229(5) Uani 1.0 2 d . . .
H1 H 1.1600 0.2806 0.9784 0.0300 Uiso 1.0 2 calc R . .
H2 H 0.8532 0.0595 1.0228 0.0275 Uiso 1.0 2 calc R . .
H3 H 0.598(7) -0.258(5) 0.508(5) 0.051(11) Uiso 1.0 2 d . . .
H4 H 0.654(7) -0.255(5) 0.652(5) 0.052(12) Uiso 1.0 2 d . . .
H5 H 1.073(7) 0.259(5) 0.501(5) 0.044(10) Uiso 1.0 2 d . . .
H6 H 1.036(9) 0.378(7) 0.598(6) 0.085(17) Uiso 1.0 2 d . . .
H7 H 1.157(8) 0.638(6) 0.636(5) 0.061(14) Uiso 1.0 2 d . . .
H8 H 1.301(9) 0.609(6) 0.728(5) 0.068(14) Uiso 1.0 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ca1 O1 2.428(3) yes . .
Ca1 O3 2.5357(18) yes . .
Ca1 O3 2.3944(15) yes . 2_656
Ca1 O4 2.407(2) yes . 1_655
Ca1 O5 2.500(2) yes . .
Ca1 O6 2.419(3) yes . .
Ca1 N1 2.6476(17) yes . .
Ca1 N2 2.575(2) yes . .
O1 C1 1.254(3) yes . .
O2 C1 1.247(4) yes . .
O3 C4 1.264(3) yes . .
O4 C4 1.244(4) yes . .
N1 C2 1.329(4) yes . .
N1 C3 1.340(4) yes . .
N2 C5 1.340(4) yes . .
N2 C6 1.347(3) yes . .
C1 C2 1.524(4) yes . .
C2 C3 1.397(3) yes . 2_767
C4 C5 1.524(3) yes . .
C5 C6 1.395(4) yes . 2_657
O5 H3 0.82(4) no . .
O5 H4 0.80(5) no . .
O6 H5 0.83(5) no . .
O6 H6 0.86(5) no . .
O7 H7 0.77(5) no . .
O7 H8 0.90(6) no . .
C3 H1 0.930 no . .
C6 H2 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ca1 O3 69.84(7) yes . . .
O1 Ca1 O3 94.13(7) yes . . 2_656
O1 Ca1 O4 139.60(6) yes . . 1_655
O1 Ca1 O5 143.75(7) yes . . .
O1 Ca1 O6 75.19(8) yes . . .
O1 Ca1 N1 63.97(7) yes . . .
O1 Ca1 N2 88.56(7) yes . . .
O3 Ca1 O3 73.17(6) yes . . 2_656
O3 Ca1 O4 143.53(7) yes . . 1_655
O3 Ca1 O5 74.00(7) yes . . .
O3 Ca1 O6 130.67(8) yes . . .
O3 Ca1 N1 116.82(7) yes . . .
O3 Ca1 N2 64.14(6) yes . . .
O3 Ca1 O4 114.55(6) yes 2_656 . 1_655
O3 Ca1 O5 72.87(7) yes 2_656 . .
O3 Ca1 O6 75.89(6) yes 2_656 . .
O3 Ca1 N1 146.86(7) yes 2_656 . .
O3 Ca1 N2 133.27(6) yes 2_656 . .
O4 Ca1 O5 74.84(7) yes 1_655 . .
O4 Ca1 O6 84.55(8) yes 1_655 . .
O4 Ca1 N1 77.19(7) yes 1_655 . .
O4 Ca1 N2 91.12(7) yes 1_655 . .
O5 Ca1 O6 130.37(7) yes . . .
O5 Ca1 N1 139.34(7) yes . . .
O5 Ca1 N2 77.80(7) yes . . .
O6 Ca1 N1 74.58(7) yes . . .
O6 Ca1 N2 148.29(6) yes . . .
N1 Ca1 N2 73.83(7) yes . . .
Ca1 O1 C1 126.95(18) yes . . .
Ca1 O3 Ca1 106.83(7) yes . . 2_656
Ca1 O3 C4 121.33(13) yes . . .
Ca1 O3 C4 131.74(14) yes 2_656 . .
Ca1 O4 C4 153.69(17) yes 1_455 . .
Ca1 N1 C2 115.07(14) yes . . .
Ca1 N1 C3 128.17(17) yes . . .
C2 N1 C3 116.74(18) yes . . .
Ca1 N2 C5 117.44(14) yes . . .
Ca1 N2 C6 125.28(16) yes . . .
C5 N2 C6 117.2(2) yes . . .
O1 C1 O2 127.5(3) yes . . .
O1 C1 C2 115.8(3) yes . . .
O2 C1 C2 116.67(19) yes . . .
N1 C2 C1 117.96(18) yes . . .
N1 C2 C3 121.7(3) yes . . 2_767
C1 C2 C3 120.3(3) yes . . 2_767
N1 C3 C2 121.6(3) yes . . 2_767
O3 C4 O4 127.6(3) yes . . .
O3 C4 C5 115.4(2) yes . . .
O4 C4 C5 117.0(2) yes . . .
N2 C5 C4 117.8(2) yes . . .
N2 C5 C6 121.3(2) yes . . 2_657
C4 C5 C6 120.9(2) yes . . 2_657
N2 C6 C5 121.5(3) yes . . 2_657
Ca1 O5 H3 113(4) no . . .
Ca1 O5 H4 116(3) no . . .
H3 O5 H4 112(4) no . . .
Ca1 O6 H5 126(3) no . . .
Ca1 O6 H6 123(4) no . . .
H5 O6 H6 95(5) no . . .
H7 O7 H8 103(5) no . . .
N1 C3 H1 119.215 no . . .
C2 C3 H1 119.220 no 2_767 . .
N2 C6 H2 119.250 no . . .
C5 C6 H2 119.255 no 2_657 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ca1 O3 Ca1 101.02(8) no . . . 2_656
O1 Ca1 O3 C4 -82.22(14) no . . . .
O3 Ca1 O1 C1 139.02(17) no . . . .
O1 Ca1 O3 Ca1 -67.49(8) no . . 2_656 2_656
O1 Ca1 O3 C4 108.80(17) no . . 2_656 2_656
O3 Ca1 O1 C1 -150.60(15) no 2_656 . . .
O1 Ca1 O4 C4 -80.5(3) no . . 1_655 1_655
O4 Ca1 O1 C1 -13.9(3) no 1_655 . . .
O5 Ca1 O1 C1 143.05(14) no . . . .
O6 Ca1 O1 C1 -76.37(16) no . . . .
O1 Ca1 N1 C2 -0.53(12) no . . . .
O1 Ca1 N1 C3 -178.97(19) no . . . .
N1 Ca1 O1 C1 3.44(14) no . . . .
O1 Ca1 N2 C5 62.89(14) no . . . .
O1 Ca1 N2 C6 -120.73(15) no . . . .
N2 Ca1 O1 C1 76.12(16) no . . . .
O3 Ca1 O3 Ca1 0.00(7) no . . 2_656 2_656
O3 Ca1 O3 C4 176.29(19) no . . 2_656 2_656
O3 Ca1 O3 Ca1 0.00(7) no 2_656 . . 2_656
O3 Ca1 O3 C4 176.76(16) no 2_656 . . .
O3 Ca1 O4 C4 145.4(3) no . . 1_655 1_655
O4 Ca1 O3 Ca1 -108.73(10) no 1_655 . . 2_656
O4 Ca1 O3 C4 68.03(17) no 1_655 . . .
O5 Ca1 O3 Ca1 -76.50(8) no . . . 2_656
O5 Ca1 O3 C4 100.26(15) no . . . .
O6 Ca1 O3 Ca1 53.44(11) no . . . 2_656
O6 Ca1 O3 C4 -129.80(13) no . . . .
O3 Ca1 N1 C2 -47.94(15) no . . . .
O3 Ca1 N1 C3 133.62(15) no . . . .
N1 Ca1 O3 Ca1 145.83(7) no . . . 2_656
N1 Ca1 O3 C4 -37.41(16) no . . . .
O3 Ca1 N2 C5 -5.34(12) no . . . .
O3 Ca1 N2 C6 171.04(17) no . . . .
N2 Ca1 O3 Ca1 -160.46(10) no . . . 2_656
N2 Ca1 O3 C4 16.30(13) no . . . .
O3 Ca1 O4 C4 50.7(3) no 2_656 . 1_655 1_655
O4 Ca1 O3 Ca1 141.77(7) no 1_655 . 2_656 2_656
O4 Ca1 O3 C4 -41.94(19) no 1_655 . 2_656 2_656
O5 Ca1 O3 Ca1 77.99(8) no . . 2_656 2_656
O5 Ca1 O3 C4 -105.72(18) no . . 2_656 2_656
O6 Ca1 O3 Ca1 -141.09(10) no . . 2_656 2_656
O6 Ca1 O3 C4 35.21(17) no . . 2_656 2_656
O3 Ca1 N1 C2 52.5(2) no 2_656 . . .
O3 Ca1 N1 C3 -125.95(16) no 2_656 . . .
N1 Ca1 O3 Ca1 -113.52(12) no . . 2_656 2_656
N1 Ca1 O3 C4 62.8(3) no . . 2_656 2_656
O3 Ca1 N2 C5 -31.42(19) no 2_656 . . .
O3 Ca1 N2 C6 144.96(13) no 2_656 . . .
N2 Ca1 O3 Ca1 24.42(13) no . . 2_656 2_656
N2 Ca1 O3 C4 -159.29(14) no . . 2_656 2_656
O5 Ca1 O4 C4 113.4(3) no . . 1_655 1_655
O6 Ca1 O4 C4 -21.1(3) no . . 1_655 1_655
O4 Ca1 N1 C2 168.04(14) no 1_655 . . .
O4 Ca1 N1 C3 -10.40(15) no 1_655 . . .
N1 Ca1 O4 C4 -96.5(3) no . . 1_655 1_655
O4 Ca1 N2 C5 -157.51(14) no 1_655 . . .
O4 Ca1 N2 C6 18.86(15) no 1_655 . . .
N2 Ca1 O4 C4 -169.6(3) no . . 1_655 1_655
O5 Ca1 N1 C2 -144.52(12) no . . . .
O5 Ca1 N1 C3 37.0(3) no . . . .
O5 Ca1 N2 C5 -83.29(14) no . . . .
O5 Ca1 N2 C6 93.08(16) no . . . .
O6 Ca1 N1 C2 80.24(14) no . . . .
O6 Ca1 N1 C3 -98.20(17) no . . . .
O6 Ca1 N2 C5 121.07(15) no . . . .
O6 Ca1 N2 C6 -62.6(3) no . . . .
N1 Ca1 N2 C5 126.17(15) no . . . .
N1 Ca1 N2 C6 -57.46(15) no . . . .
N2 Ca1 N1 C2 -96.99(14) no . . . .
N2 Ca1 N1 C3 84.57(16) no . . . .
Ca1 O1 C1 O2 173.16(17) no . . . .
Ca1 O1 C1 C2 -5.4(3) no . . . .
Ca1 O3 C4 O4 156.50(16) no . . . .
Ca1 O3 C4 C5 -23.8(3) no . . . .
Ca1 O3 C4 O4 -27.7(4) no 2_656 . . .
Ca1 O3 C4 C5 152.04(13) no 2_656 . . .
Ca1 O4 C4 O3 -24.7(5) no 1_455 . . .
Ca1 O4 C4 C5 155.6(2) no 1_455 . . .
Ca1 N1 C2 C1 -1.6(3) no . . . .
Ca1 N1 C2 C3 -179.38(14) no . . . 2_767
Ca1 N1 C3 C2 179.17(13) no . . . 2_767
C2 N1 C3 C2 0.8(4) no . . . 2_767
C3 N1 C2 C1 177.02(19) no . . . .
C3 N1 C2 C3 -0.8(4) no . . . 2_767
Ca1 N2 C5 C4 -3.3(3) no . . . .
Ca1 N2 C5 C6 175.54(13) no . . . 2_657
Ca1 N2 C6 C5 -175.25(13) no . . . 2_657
C5 N2 C6 C5 1.1(4) no . . . 2_657
C6 N2 C5 C4 -179.93(19) no . . . .
C6 N2 C5 C6 -1.1(4) no . . . 2_657
O1 C1 C2 N1 4.4(4) no . . . .
O1 C1 C2 C3 -177.8(2) no . . . 2_767
O2 C1 C2 N1 -174.4(2) no . . . .
O2 C1 C2 C3 3.4(4) no . . . 2_767
N1 C2 C3 N1 0.8(4) no . . 2_767 2_767
C1 C2 C3 N1 -176.9(2) no . . 2_767 2_767
O3 C4 C5 N2 17.6(3) no . . . .
O3 C4 C5 C6 -161.19(19) no . . . 2_657
O4 C4 C5 N2 -162.66(19) no . . . .
O4 C4 C5 C6 18.5(3) no . . . 2_657
N2 C5 C6 N2 1.2(4) no . . 2_657 2_657
C4 C5 C6 N2 179.94(19) no . . 2_657 2_657

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O5 2.758(3) no . 2_656
O1 C4 3.353(3) no . .
O2 O5 2.801(3) no . 1_565
O2 N1 3.542(4) no . .
O2 N2 3.586(3) no . 1_565
O2 C3 2.791(4) no . 2_767
O4 O6 3.092(3) no . 2_656
O4 N2 3.535(3) no . .
O4 C3 3.226(3) no . 1_455
O4 C6 2.830(3) no . 2_657
O5 O6 2.744(3) no . 2_756
O5 C1 3.567(4) no . 1_545
O6 C1 3.456(4) no . .
O6 C2 3.539(3) no . .
O6 C4 3.127(3) no . 2_656
N1 N1 2.797(3) no . 2_767
N1 C6 3.392(4) no . .
N2 N2 2.795(3) no . 2_657
C2 C2 2.669(4) no . 2_767
C3 C3 2.666(4) no . 2_767
C3 C6 3.556(4) no . .
C5 C5 2.688(3) no . 2_657
C6 C6 2.680(4) no . 2_657
O2 O7 2.774(4) no . 1_455
O6 O7 2.754(3) no . .
O6 O7 2.871(4) no . 2_766
O7 O2 2.774(4) no . 1_655
O7 O6 2.754(3) no . .
O7 O6 2.871(4) no . 2_766
O7 N1 3.306(4) no . .
O7 C1 3.556(4) no . .
O7 C2 3.138(4) no . .
O7 C3 3.434(4) no . 2_767
O7 C4 3.407(4) no . 1_665
O7 C5 3.421(3) no . 1_665
O7 C6 3.428(3) no . 2_767
N1 O7 3.306(4) no . .
C1 O7 3.556(4) no . .
C2 O7 3.138(4) no . .
C3 O7 3.434(4) no . 2_767
C4 O7 3.407(4) no . 1_445
C5 O7 3.421(3) no . 1_445
C6 O7 3.428(3) no . 2_767
Ca1 H2 3.5340 no . .
Ca1 H3 3.30(5) no . 2_656
Ca1 H5 3.40(5) no . 2_756
O1 H3 1.94(4) no . 2_656
O1 H4 3.53(5) no . 1_565
O1 H4 3.19(4) no . 2_656
O1 H5 3.53(5) no . 1_455
O1 H6 3.08(6) no . .
O2 H1 2.4872 no . 2_767
O2 H3 3.13(5) no . 1_565
O2 H3 3.40(4) no . 2_656
O2 H4 2.01(5) no . 1_565
O3 H3 2.96(5) no . .
O3 H3 2.67(5) no . 2_656
O3 H4 3.23(5) no . .
O3 H5 3.39(5) no . 1_455
O3 H5 3.23(4) no . 2_656
O4 H1 2.6507 no . 1_455
O4 H2 3.1369 no . 1_455
O4 H2 2.5523 no . 2_657
O4 H4 3.22(4) no . 1_455
O4 H5 3.31(5) no . 1_455
O4 H5 2.74(4) no . 2_656
O4 H6 3.60(7) no . 1_455
O5 H5 1.92(5) no . 2_756
O5 H6 2.91(6) no . 2_756
O6 H3 2.94(5) no . 2_756
O6 H4 3.20(5) no . 2_756
O6 H6 3.51(7) no . 2_766
N1 H1 3.2052 no . 2_767
N1 H2 3.0909 no . .
N1 H6 2.85(6) no . .
N2 H2 3.2104 no . 2_657
N2 H4 2.94(4) no . .
C1 H1 2.6688 no . 2_767
C1 H3 2.96(4) no . 2_656
C1 H4 2.86(5) no . 1_565
C1 H6 3.26(6) no . .
C2 H1 3.1167 no . .
C2 H6 3.16(6) no . .
C3 H1 3.5954 no . 2_767
C3 H2 2.9613 no . .
C3 H6 3.58(6) no . .
C4 H1 3.0053 no . 1_455
C4 H2 2.6787 no . 2_657
C4 H3 3.48(5) no . 2_656
C4 H5 3.10(4) no . 2_656
C5 H1 2.9793 no . 1_455
C5 H2 3.1361 no . .
C5 H4 3.42(5) no . .
C6 H1 3.4292 no . .
C6 H1 2.9744 no . 2_757
C6 H2 3.1334 no . 2_757
C6 H4 3.53(4) no . .
H1 H2 2.6653 no . .
H1 H2 2.8807 no . 2_757
H1 H4 3.5932 no . 2_757
H2 H2 2.3409 no . 2_757
H3 H5 2.17(7) no . 2_756
H3 H6 2.92(8) no . 2_756
H4 H5 2.38(7) no . 2_756
H4 H6 3.30(7) no . 2_756
H5 H6 3.60(8) no . 2_766
H6 H6 3.16(9) no . 2_766
O1 H7 3.54(5) no . 2_766
O1 H8 3.21(6) no . 1_455
O2 H7 3.09(5) no . 1_455
O2 H8 1.87(6) no . 1_455
O3 H7 3.27(5) no . 1_445
O4 H7 3.31(5) no . 1_445
O5 H7 3.58(5) no . 1_445
O5 H7 3.59(5) no . 1_545
O5 H8 3.27(6) no . 1_445
O6 H7 2.95(5) no . .
O6 H7 2.14(5) no . 2_766
O6 H8 3.19(5) no . .
O6 H8 3.39(6) no . 2_766
O7 H2 3.3338 no . 2_767
O7 H4 3.38(5) no . 1_665
O7 H5 2.95(4) no . .
O7 H5 2.93(5) no . 2_766
O7 H6 1.90(5) no . .
O7 H6 3.03(6) no . 2_766
O7 H7 3.52(4) no . 2_766
C1 H8 2.79(6) no . 1_455
C4 H7 3.03(5) no . 1_445
C4 H8 3.50(6) no . 1_445
C5 H7 3.35(4) no . 1_445
C5 H8 3.24(5) no . 1_445
C6 H8 3.36(5) no . 2_767
H2 O7 3.3338 no . 2_767
H2 H7 3.5309 no . 2_767
H2 H8 3.5050 no . 2_767
H3 H7 3.30(7) no . 1_445
H3 H8 3.23(7) no . 1_445
H3 H8 3.41(7) no . 2_756
H4 O7 3.38(5) no . 1_445
H4 H7 3.22(7) no . 1_445
H4 H7 3.58(7) no . 1_545
H4 H8 2.66(7) no . 1_445
H5 O7 2.95(4) no . .
H5 O7 2.93(5) no . 2_766
H5 H7 3.07(6) no . .
H5 H7 2.30(7) no . 2_766
H5 H8 3.20(6) no . .
H5 H8 3.60(7) no . 2_766
H6 O7 1.90(5) no . .
H6 O7 3.03(6) no . 2_766
H6 H7 2.15(8) no . .
H6 H7 2.36(7) no . 2_766
H6 H8 2.37(7) no . .
H7 O1 3.54(5) no . 2_766
H7 O2 3.09(5) no . 1_655
H7 O3 3.27(5) no . 1_665
H7 O4 3.31(5) no . 1_665
H7 O5 3.59(5) no . 1_565
H7 O5 3.58(5) no . 1_665
H7 O6 2.95(5) no . .
H7 O6 2.14(5) no . 2_766
H7 O7 3.52(4) no . 2_766
H7 C4 3.03(5) no . 1_665
H7 C5 3.35(4) no . 1_665
H7 H2 3.5309 no . 2_767
H7 H3 3.30(7) no . 1_665
H7 H4 3.58(7) no . 1_565
H7 H4 3.22(7) no . 1_665
H7 H5 3.07(6) no . .
H7 H5 2.30(7) no . 2_766
H7 H6 2.15(8) no . .
H7 H6 2.36(7) no . 2_766
H7 H7 3.23(6) no . 2_766
H8 O1 3.21(6) no . 1_655
H8 O2 1.87(6) no . 1_655
H8 O5 3.27(6) no . 1_665
H8 O6 3.19(5) no . .
H8 O6 3.39(6) no . 2_766
H8 C1 2.79(6) no . 1_655
H8 C4 3.50(6) no . 1_665
H8 C5 3.24(5) no . 1_665
H8 C6 3.36(5) no . 2_767
H8 H2 3.5050 no . 2_767
H8 H3 3.23(7) no . 1_665
H8 H3 3.41(7) no . 2_756
H8 H4 2.66(7) no . 1_665
H8 H5 3.20(6) no . .
H8 H5 3.60(7) no . 2_766
H8 H6 2.37(7) no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H3 O1 . . 2_656 2.758(3) 0.818 1.94(4) 173(5) no
O5 H4 O2 . . 1_545 2.801(3) 0.800 2.01(5) 169(4) no
O6 H5 O5 . . 2_756 2.744(3) 0.831 1.92(5) 174(4) no
O6 H6 O7 . . . 2.754(3) 0.856 1.90(5) 175(6) no
O7 H7 O6 . . 2_766 2.871(4) 0.769 2.14(5) 160(5) no
O7 H8 O2 . . 1_655 2.774(4) 0.903 1.87(6) 173(5) no

####################################################################### 
# 
# 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_Ba25pyzdc1
_database_code_depnum_ccdc_archive 'CCDC 1543820'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT211_Ba25pyzdc1          
;
PROBLEM: ADP of Atom C4        is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: unstable compound
;
# Added during the CSD deposition process: Friday 29 June 2018 08:17 PM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H10 Ba N2 O10'
_chemical_formula_moiety         'C6 H10 Ba N2 O10'
_chemical_formula_weight         407.48
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.7030(6)
_cell_length_b                   16.1087(8)
_cell_length_c                   7.3641(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 116.030(8)
_cell_angle_gamma                90.0000
_cell_volume                     1247.46(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3765
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784.00
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  0.616

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-Axis II'
_diffrn_reflns_number            3901
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2439
_reflns_number_gt                2346
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0810
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2439
_refine_ls_number_parameters     164
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0445P)²+2.5111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  967 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.27(7)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ba Ba -0.3244 2.2819
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.886469(18) 1.14383(18) 0.14958(3) 0.01647(10) Uani 1.0 4 d . . .
O1 O 0.8837(11) 1.0530(7) -0.1855(19) 0.032(3) Uani 1.0 4 d . . .
O2 O 0.8842(10) 0.9388(10) -0.3427(14) 0.031(3) Uani 1.0 4 d . . .
O3 O 0.6159(12) 0.7284(6) 0.1866(17) 0.028(3) Uani 1.0 4 d . . .
O4 O 0.6076(10) 0.8523(12) 0.3302(17) 0.036(4) Uani 1.0 4 d . . .
O5 O 0.6261(4) 1.1462(14) -0.0881(8) 0.0593(15) Uani 1.0 4 d . . .
O6 O 1.0000 1.0375(10) 0.5000 0.033(4) Uani 1.0 2 d . . .
O7 O 0.7357(4) 1.1426(12) 0.4000(6) 0.0435(11) Uani 1.0 4 d . . .
O8 O 1.0000 1.2426(7) 0.5000 0.012(3) Uani 1.0 2 d . . .
O9 O 0.5451(13) 1.0174(9) 0.355(2) 0.055(4) Uani 1.0 4 d . . .
O10 O 0.5455(14) 1.2681(9) 0.3503(19) 0.052(4) Uani 1.0 4 d . . .
N1 N 0.7978(14) 0.9739(8) 0.054(3) 0.027(3) Uani 1.0 4 d . . .
N2 N 0.7047(13) 0.8131(8) -0.0529(18) 0.022(3) Uani 1.0 4 d . . .
C1 C 0.8623(12) 0.9784(8) -0.2267(19) 0.019(3) Uani 1.0 4 d . . .
C2 C 0.8020(12) 0.9328(8) -0.1065(18) 0.025(3) Uani 1.0 4 d . . .
C3 C 0.7488(16) 0.8561(9) -0.152(2) 0.029(3) Uani 1.0 4 d . . .
C4 C 0.6986(10) 0.8504(6) 0.0998(18) 0.016(3) Uani 1.0 4 d . . .
C5 C 0.7406(14) 0.9348(7) 0.1574(19) 0.018(3) Uani 1.0 4 d . . .
C6 C 0.6344(15) 0.8068(9) 0.211(2) 0.022(3) Uani 1.0 4 d . . .
H3 H 0.7443 0.8321 -0.2696 0.0347 Uiso 1.0 4 calc R . .
H5 H 0.7294 0.9614 0.2605 0.0217 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 O1 2.857(14) yes . .
Ba1 O1 2.970(13) yes . 2_755
Ba1 O3 2.916(14) yes . 3_555
Ba1 O3 2.815(13) yes . 4_655
Ba1 O5 2.769(4) yes . .
Ba1 O6 2.889(10) yes . .
Ba1 O7 3.062(5) yes . .
Ba1 O8 2.819(7) yes . .
Ba1 N1 2.903(14) yes . .
Ba1 N2 2.901(12) yes . 4_655
O1 C1 1.237(17) yes . .
O2 C1 1.18(2) yes . .
O3 C6 1.280(17) yes . .
O4 C6 1.28(3) yes . .
N1 C2 1.37(3) yes . .
N1 C5 1.37(3) yes . .
N2 C3 1.27(3) yes . .
N2 C4 1.30(2) yes . .
C1 C2 1.54(3) yes . .
C2 C3 1.359(19) yes . .
C4 C5 1.444(15) yes . .
C4 C6 1.51(3) yes . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ba1 O1 59.4(4) yes . . 2_755
O1 Ba1 O3 88.9(4) yes . . 3_555
O1 Ba1 O3 59.8(3) yes . . 4_655
O1 Ba1 O5 82.5(4) yes . . .
O1 Ba1 O6 107.1(4) yes . . .
O1 Ba1 O7 136.5(4) yes . . .
O1 Ba1 O8 154.4(3) yes . . .
O1 Ba1 N1 55.9(5) yes . . .
O1 Ba1 N2 113.9(4) yes . . 4_655
O1 Ba1 O3 57.4(3) yes 2_755 . 3_555
O1 Ba1 O3 88.6(4) yes 2_755 . 4_655
O1 Ba1 O5 140.0(5) yes 2_755 . .
O1 Ba1 O6 65.5(3) yes 2_755 . .
O1 Ba1 O7 133.0(4) yes 2_755 . .
O1 Ba1 O8 98.7(3) yes 2_755 . .
O1 Ba1 N1 76.7(4) yes 2_755 . .
O1 Ba1 N2 134.9(4) yes 2_755 . 4_655
O3 Ba1 O3 60.6(4) yes 3_555 . 4_655
O3 Ba1 O5 139.9(5) yes 3_555 . .
O3 Ba1 O6 98.6(3) yes 3_555 . .
O3 Ba1 O7 134.2(4) yes 3_555 . .
O3 Ba1 O8 66.8(3) yes 3_555 . .
O3 Ba1 N1 132.8(4) yes 3_555 . .
O3 Ba1 N2 78.9(4) yes 3_555 . 4_655
O3 Ba1 O5 81.6(4) yes 4_655 . .
O3 Ba1 O6 153.6(3) yes 4_655 . .
O3 Ba1 O7 138.3(4) yes 4_655 . .
O3 Ba1 O8 110.5(3) yes 4_655 . .
O3 Ba1 N1 112.2(4) yes 4_655 . .
O3 Ba1 N2 57.9(4) yes 4_655 . 4_655
O5 Ba1 O6 121.3(4) yes . . .
O5 Ba1 O7 67.39(15) yes . . .
O5 Ba1 O8 121.1(4) yes . . .
O5 Ba1 N1 71.5(6) yes . . .
O5 Ba1 N2 69.4(6) yes . . 4_655
O6 Ba1 O7 67.6(3) yes . . .
O6 Ba1 O8 70.7(4) yes . . .
O6 Ba1 N1 68.5(4) yes . . .
O6 Ba1 N2 138.8(4) yes . . 4_655
O7 Ba1 O8 67.5(3) yes . . .
O7 Ba1 N1 84.4(5) yes . . .
O7 Ba1 N2 84.7(5) yes . . 4_655
O8 Ba1 N1 136.9(4) yes . . .
O8 Ba1 N2 70.7(3) yes . . 4_655
N1 Ba1 N2 140.6(4) yes . . 4_655
Ba1 O1 Ba1 90.2(3) yes . . 2_755
Ba1 O1 C1 129.3(12) yes . . .
Ba1 O1 C1 125.3(11) yes 2_755 . .
Ba1 O3 Ba1 92.2(3) yes 3_445 . 4_645
Ba1 O3 C6 124.4(12) yes 3_445 . .
Ba1 O3 C6 122.6(12) yes 4_645 . .
Ba1 O6 Ba1 107.3(6) yes . . 2_756
Ba1 O8 Ba1 111.3(4) yes . . 2_756
Ba1 N1 C2 121.4(11) yes . . .
Ba1 N1 C5 120.5(10) yes . . .
C2 N1 C5 117.9(12) yes . . .
Ba1 N2 C3 124.9(11) yes 4_645 . .
Ba1 N2 C4 119.4(10) yes 4_645 . .
C3 N2 C4 115.7(12) yes . . .
O1 C1 O2 128.2(17) yes . . .
O1 C1 C2 114.6(14) yes . . .
O2 C1 C2 117.2(13) yes . . .
N1 C2 C1 117.5(12) yes . . .
N1 C2 C3 117.7(15) yes . . .
C1 C2 C3 124.7(14) yes . . .
N2 C3 C2 128.0(16) yes . . .
N2 C4 C5 123.1(14) yes . . .
N2 C4 C6 119.0(11) yes . . .
C5 C4 C6 117.7(13) yes . . .
N1 C5 C4 117.1(14) yes . . .
O3 C6 O4 125.8(18) yes . . .
O3 C6 C4 118.3(15) yes . . .
O4 C6 C4 115.8(13) yes . . .
N2 C3 H3 116.022 no . . .
C2 C3 H3 116.021 no . . .
N1 C5 H5 121.455 no . . .
C4 C5 H5 121.457 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ba1 O1 Ba1 56.6(4) no . . 2_755 2_755
O1 Ba1 O1 C1 -84.5(9) no . . 2_755 2_755
O1 Ba1 O1 Ba1 -53.5(4) no 2_755 . . 2_755
O1 Ba1 O1 C1 85.1(9) no 2_755 . . .
O1 Ba1 O3 Ba1 1.5(3) no . . 3_555 2_755
O1 Ba1 O3 C6 134.3(8) no . . 3_555 3_555
O3 Ba1 O1 Ba1 -1.4(3) no 3_555 . . 2_755
O3 Ba1 O1 C1 137.2(9) no 3_555 . . .
O1 Ba1 O3 Ba1 -56.3(4) no . . 4_655 2_755
O1 Ba1 O3 C6 169.6(10) no . . 4_655 4_655
O3 Ba1 O1 Ba1 54.7(4) no 4_655 . . 2_755
O3 Ba1 O1 C1 -166.7(11) no 4_655 . . .
O5 Ba1 O1 Ba1 139.4(5) no . . . 2_755
O5 Ba1 O1 C1 -82.1(10) no . . . .
O1 Ba1 O6 Ba1 153.1(3) no . . . 2_756
O6 Ba1 O1 Ba1 -100.1(3) no . . . 2_755
O6 Ba1 O1 C1 38.5(9) no . . . .
O7 Ba1 O1 Ba1 -175.3(4) no . . . 2_755
O7 Ba1 O1 C1 -36.8(11) no . . . .
O1 Ba1 O8 Ba1 -89.5(7) no . . . 2_756
O8 Ba1 O1 Ba1 -19.1(8) no . . . 2_755
O8 Ba1 O1 C1 119.5(10) no . . . .
O1 Ba1 N1 C2 1.8(7) no . . . .
O1 Ba1 N1 C5 -172.7(10) no . . . .
N1 Ba1 O1 Ba1 -147.9(5) no . . . 2_755
N1 Ba1 O1 C1 -9.3(8) no . . . .
O1 Ba1 N2 C3 157.1(8) no . . 4_655 4_655
O1 Ba1 N2 C4 -24.6(9) no . . 4_655 4_655
N2 Ba1 O1 Ba1 76.0(4) no 4_655 . . 2_755
N2 Ba1 O1 C1 -145.5(8) no 4_655 . . .
O1 Ba1 O3 Ba1 55.2(4) no 2_755 . 3_555 2_755
O1 Ba1 O3 C6 -172.0(10) no 2_755 . 3_555 3_555
O3 Ba1 O1 Ba1 -54.0(4) no 3_555 . 2_755 2_755
O3 Ba1 O1 C1 164.9(11) no 3_555 . 2_755 2_755
O1 Ba1 O3 Ba1 -1.4(3) no 2_755 . 4_655 2_755
O1 Ba1 O3 C6 -135.5(9) no 2_755 . 4_655 4_655
O3 Ba1 O1 Ba1 1.5(3) no 4_655 . 2_755 2_755
O3 Ba1 O1 C1 -139.7(9) no 4_655 . 2_755 2_755
O5 Ba1 O1 Ba1 76.6(7) no . . 2_755 2_755
O5 Ba1 O1 C1 -64.5(12) no . . 2_755 2_755
O1 Ba1 O6 Ba1 109.7(3) no 2_755 . . 2_756
O6 Ba1 O1 Ba1 -173.2(4) no . . 2_755 2_755
O6 Ba1 O1 C1 45.7(9) no . . 2_755 2_755
O7 Ba1 O1 Ba1 -176.3(4) no . . 2_755 2_755
O7 Ba1 O1 C1 42.5(11) no . . 2_755 2_755
O1 Ba1 O8 Ba1 -60.1(3) no 2_755 . . 2_756
O8 Ba1 O1 Ba1 -109.1(3) no . . 2_755 2_755
O8 Ba1 O1 C1 109.8(9) no . . 2_755 2_755
O1 Ba1 N1 C2 -60.1(8) no 2_755 . . .
O1 Ba1 N1 C5 125.4(8) no 2_755 . . .
N1 Ba1 O1 Ba1 114.7(4) no . . 2_755 2_755
N1 Ba1 O1 C1 -26.5(9) no . . 2_755 2_755
O1 Ba1 N2 C3 -133.0(9) no 2_755 . 4_655 4_655
O1 Ba1 N2 C4 45.4(9) no 2_755 . 4_655 4_655
N2 Ba1 O1 Ba1 -37.8(6) no 4_655 . 2_755 2_755
N2 Ba1 O1 C1 -178.9(7) no 4_655 . 2_755 2_755
O3 Ba1 O3 Ba1 51.3(3) no 3_555 . 4_655 2_755
O3 Ba1 O3 C6 -82.8(8) no 3_555 . 4_655 4_655
O3 Ba1 O3 Ba1 -53.9(4) no 4_655 . 3_555 2_755
O3 Ba1 O3 C6 78.9(8) no 4_655 . 3_555 3_555
O5 Ba1 O3 Ba1 -75.4(7) no . . 3_555 2_755
O5 Ba1 O3 C6 57.4(12) no . . 3_555 3_555
O3 Ba1 O6 Ba1 61.6(3) no 3_555 . . 2_756
O6 Ba1 O3 Ba1 108.6(3) no . . 3_555 2_755
O6 Ba1 O3 C6 -118.5(8) no . . 3_555 3_555
O7 Ba1 O3 Ba1 175.7(4) no . . 3_555 2_755
O7 Ba1 O3 C6 -51.5(10) no . . 3_555 3_555
O3 Ba1 O8 Ba1 -108.8(2) no 3_555 . . 2_756
O8 Ba1 O3 Ba1 173.3(4) no . . 3_555 2_755
O8 Ba1 O3 C6 -53.9(8) no . . 3_555 3_555
O3 Ba1 N1 C2 -47.0(10) no 3_555 . . .
O3 Ba1 N1 C5 138.5(7) no 3_555 . . .
N1 Ba1 O3 Ba1 40.0(6) no . . 3_555 2_755
N1 Ba1 O3 C6 172.9(7) no . . 3_555 3_555
O3 Ba1 N2 C3 -119.1(9) no 3_555 . 4_655 4_655
O3 Ba1 N2 C4 59.2(8) no 3_555 . 4_655 4_655
N2 Ba1 O3 Ba1 -113.2(4) no 4_655 . 3_555 2_755
N2 Ba1 O3 C6 19.7(8) no 4_655 . 3_555 3_555
O5 Ba1 O3 Ba1 -142.5(5) no . . 4_655 2_755
O5 Ba1 O3 C6 83.5(9) no . . 4_655 4_655
O3 Ba1 O6 Ba1 97.5(7) no 4_655 . . 2_756
O6 Ba1 O3 Ba1 9.6(9) no . . 4_655 2_755
O6 Ba1 O3 C6 -124.4(10) no . . 4_655 4_655
O7 Ba1 O3 Ba1 176.2(4) no . . 4_655 2_755
O7 Ba1 O3 C6 42.1(11) no . . 4_655 4_655
O3 Ba1 O8 Ba1 -151.9(3) no 4_655 . . 2_756
O8 Ba1 O3 Ba1 97.4(3) no . . 4_655 2_755
O8 Ba1 O3 C6 -36.7(9) no . . 4_655 4_655
O3 Ba1 N1 C2 22.8(10) no 4_655 . . .
O3 Ba1 N1 C5 -151.7(7) no 4_655 . . .
N1 Ba1 O3 Ba1 -76.5(4) no . . 4_655 2_755
N1 Ba1 O3 C6 149.5(8) no . . 4_655 4_655
O3 Ba1 N2 C3 178.8(11) no 4_655 . 4_655 4_655
O3 Ba1 N2 C4 -2.9(7) no 4_655 . 4_655 4_655
N2 Ba1 O3 Ba1 146.7(5) no 4_655 . 4_655 2_755
N2 Ba1 O3 C6 12.6(7) no 4_655 . 4_655 4_655
O5 Ba1 O6 Ba1 -115.3(5) no . . . 2_756
O5 Ba1 O8 Ba1 115.6(5) no . . . 2_756
O5 Ba1 N1 C2 95.2(8) no . . . .
O5 Ba1 N1 C5 -79.3(8) no . . . .
O5 Ba1 N2 C3 85.8(9) no . . 4_655 4_655
O5 Ba1 N2 C4 -95.9(8) no . . 4_655 4_655
O7 Ba1 O6 Ba1 -72.9(4) no . . . 2_756
O6 Ba1 O8 Ba1 0.0 no . . . 2_756
O8 Ba1 O6 Ba1 -0.0 no . . . 2_756
O6 Ba1 N1 C2 -128.7(9) no . . . .
O6 Ba1 N1 C5 56.8(7) no . . . .
N1 Ba1 O6 Ba1 -165.6(4) no . . . 2_756
O6 Ba1 N2 C3 -28.6(12) no . . 4_655 4_655
O6 Ba1 N2 C4 149.7(5) no . . 4_655 4_655
N2 Ba1 O6 Ba1 -21.4(5) no 4_655 . . 2_756
O7 Ba1 O8 Ba1 73.0(4) no . . . 2_756
O7 Ba1 N1 C2 163.2(8) no . . . .
O7 Ba1 N1 C5 -11.3(8) no . . . .
O7 Ba1 N2 C3 18.0(9) no . . 4_655 4_655
O7 Ba1 N2 C4 -163.7(8) no . . 4_655 4_655
O8 Ba1 N1 C2 -148.7(6) no . . . .
O8 Ba1 N1 C5 36.7(10) no . . . .
N1 Ba1 O8 Ba1 19.8(5) no . . . 2_756
O8 Ba1 N2 C3 -50.0(8) no . . 4_655 4_655
O8 Ba1 N2 C4 128.3(9) no . . 4_655 4_655
N2 Ba1 O8 Ba1 165.2(4) no 4_655 . . 2_756
N1 Ba1 N2 C3 92.3(10) no . . 4_655 4_655
N1 Ba1 N2 C4 -89.3(11) no . . 4_655 4_655
N2 Ba1 N1 C2 88.7(11) no 4_655 . . .
N2 Ba1 N1 C5 -85.8(10) no 4_655 . . .
Ba1 O1 C1 O2 -164.5(8) no . . . .
Ba1 O1 C1 C2 14.2(15) no . . . .
Ba1 O1 C1 O2 -38.7(16) no 2_755 . . .
Ba1 O1 C1 C2 140.1(9) no 2_755 . . .
Ba1 O3 C6 O4 42.8(16) no 3_445 . . .
Ba1 O3 C6 C4 -140.1(10) no 3_445 . . .
Ba1 O3 C6 O4 162.3(9) no 4_645 . . .
Ba1 O3 C6 C4 -20.6(16) no 4_645 . . .
Ba1 N1 C2 C1 3.3(14) no . . . .
Ba1 N1 C2 C3 -174.5(6) no . . . .
Ba1 N1 C5 C4 179.7(6) no . . . .
C2 N1 C5 C4 5.0(17) no . . . .
C5 N1 C2 C1 178.0(10) no . . . .
C5 N1 C2 C3 0.1(17) no . . . .
Ba1 N2 C3 C2 -174.4(9) no 4_645 . . .
Ba1 N2 C4 C5 -179.4(6) no 4_645 . . .
Ba1 N2 C4 C6 -4.9(12) no 4_645 . . .
C3 N2 C4 C5 -0.9(17) no . . . .
C3 N2 C4 C6 173.6(11) no . . . .
C4 N2 C3 C2 7(2) no . . . .
O1 C1 C2 N1 -10.6(14) no . . . .
O1 C1 C2 C3 167.0(10) no . . . .
O2 C1 C2 N1 168.2(10) no . . . .
O2 C1 C2 C3 -14.1(16) no . . . .
N1 C2 C3 N2 -7(2) no . . . .
C1 C2 C3 N2 175.4(12) no . . . .
N2 C4 C5 N1 -4.9(16) no . . . .
N2 C4 C6 O3 16.8(16) no . . . .
N2 C4 C6 O4 -165.9(10) no . . . .
C5 C4 C6 O3 -168.4(10) no . . . .
C5 C4 C6 O4 8.9(15) no . . . .
C6 C4 C5 N1 -179.5(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 O7 3.124(15) no . 1_554
O1 C1 3.402(15) no . 2_755
O2 O4 3.373(16) no . 1_554
O2 O6 2.662(17) no . 1_554
O2 N1 3.53(3) no . .
O2 N1 3.428(17) no . 2_755
O2 C3 2.87(3) no . .
O2 C5 3.309(15) no . 1_554
O3 O7 3.091(14) no . 4_646
O3 C6 3.351(16) no . 2_655
O4 O8 2.766(18) no . 3_445
O4 N2 3.53(3) no . .
O4 N2 3.372(17) no . 2_655
O4 C3 3.429(18) no . 1_556
O4 C4 3.592(13) no . 2_655
O4 C5 2.75(3) no . .
O6 O7 3.314(14) no . 2_756
O6 N1 3.260(14) no . 2_756
O6 C1 3.225(17) no . 1_556
O6 C1 3.225(17) no . 2_755
O6 C5 3.405(15) no . .
O6 C5 3.405(15) no . 2_756
O8 N2 3.308(12) no . 3_556
O8 C3 3.442(15) no . 3_556
O8 C3 3.442(15) no . 4_655
O8 C6 3.32(2) no . 3_555
O8 C6 3.32(2) no . 4_656
N1 N2 2.786(18) no . .
C1 C1 3.477(15) no . 2_755
C2 C4 2.67(2) no . .
C3 C5 2.64(3) no . .
C3 C6 3.57(3) no . .
C6 C6 3.316(18) no . 2_655
O2 O10 2.88(2) no . 4_645
O4 O9 2.79(3) no . .
O5 O9 2.96(2) no . 2_655
O5 O10 2.87(2) no . 2_655
O7 O9 2.92(2) no . .
O7 O10 2.91(2) no . .
O9 O4 2.79(3) no . .
O9 O5 2.96(2) no . 2_655
O9 O7 2.92(2) no . .
O9 O9 2.76(3) no . 2_656
O9 C5 3.47(3) no . .
O10 O2 2.88(2) no . 4_655
O10 O5 2.87(2) no . 2_655
O10 O7 2.91(2) no . .
O10 O10 2.84(3) no . 2_656
C5 O9 3.47(3) no . .
O2 H3 2.5872 no . .
O2 H5 2.7034 no . 1_554
O4 H3 2.6859 no . 1_556
O4 H5 2.4550 no . .
O6 H5 3.1213 no . .
O6 H5 3.1213 no . 2_756
O7 H3 3.2400 no . 4_655
O7 H5 3.0846 no . .
O8 H3 2.9793 no . 3_556
O8 H3 2.9793 no . 4_655
N1 H3 3.1562 no . .
N2 H5 3.2450 no . .
C1 H3 2.6793 no . .
C1 H5 3.4060 no . 1_554
C2 H5 3.2019 no . .
C3 H5 3.5706 no . .
C4 H3 3.0080 no . .
C5 H3 3.5696 no . .
C6 H3 3.4803 no . 1_556
C6 H5 2.6862 no . .
O9 H5 2.6969 no . .
O10 H3 2.9584 no . 4_655
H3 O10 2.9584 no . 4_645
H5 O9 2.6969 no . .

####################################################################### 
# 
# 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_Ba25pyzdc
_database_code_depnum_ccdc_archive 'CCDC 1543821'
_audit_update_record             
;
2018-06-29 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H2 Ba N2 O6'
_chemical_formula_moiety         'C6 H2 Ba N2 O6'
_chemical_formula_weight         335.42
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   19.8986(17)
_cell_length_b                   6.9856(5)
_cell_length_c                   6.3382(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.274(7)
_cell_angle_gamma                90.0000
_cell_volume                     875.76(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2511
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624.00
_exptl_absorpt_coefficient_mu    4.544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.797

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            2630
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             996
_reflns_number_gt                980
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0932
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         996
_refine_ls_number_parameters     69
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0487P)²+7.8199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.860
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ba Ba -0.3244 2.2819
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.0000 0.23395(5) 0.2500 0.01444(18) Uani 1.0 4 d . . .
O1 O 0.92856(17) 0.1220(6) 0.5864(6) 0.0239(8) Uani 1.0 8 d . . .
O2 O 0.86462(19) -0.1407(6) 0.5886(7) 0.0294(9) Uani 1.0 8 d . . .
O3 O 1.06588(18) 0.4420(6) 0.6254(6) 0.0256(8) Uani 1.0 8 d . . .
N1 N 0.6869(3) 0.1571(7) 0.4903(8) 0.0203(9) Uani 1.0 8 d . . .
C1 C 0.8723(3) 0.0345(8) 0.5704(8) 0.0196(10) Uani 1.0 8 d . . .
C2 C 0.8082(3) 0.1525(8) 0.5324(9) 0.0178(10) Uani 1.0 8 d . . .
C3 C 0.7453(3) 0.0622(9) 0.5227(8) 0.0202(11) Uani 1.0 8 d . . .
H3 H 0.7440 -0.0699 0.5396 0.0242 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 O1 2.800(4) yes . .
Ba1 O1 2.800(4) yes . 2_755
Ba1 O1 2.992(4) yes . 3_756
Ba1 O1 2.992(4) yes . 4_554
Ba1 O2 2.850(4) yes . 3_756
Ba1 O2 2.850(4) yes . 4_554
Ba1 O3 2.968(4) yes . .
Ba1 O3 2.968(4) yes . 2_755
Ba1 O3 2.774(4) yes . 3_766
Ba1 O3 2.774(4) yes . 4_564
O1 C1 1.270(6) yes . .
O2 C1 1.241(7) yes . .
N1 C2 1.343(8) yes . 7_656
N1 C3 1.333(7) yes . .
C1 C2 1.515(7) yes . .
C2 C3 1.397(7) yes . .
C3 H3 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ba1 O1 147.55(12) yes . . 2_755
O1 Ba1 O1 76.44(11) yes . . 3_756
O1 Ba1 O1 76.72(11) yes . . 4_554
O1 Ba1 O2 101.62(12) yes . . 3_756
O1 Ba1 O2 70.79(12) yes . . 4_554
O1 Ba1 O3 75.10(11) yes . . .
O1 Ba1 O3 122.05(10) yes . . 2_755
O1 Ba1 O3 73.52(12) yes . . 3_766
O1 Ba1 O3 137.72(12) yes . . 4_564
O1 Ba1 O1 76.72(11) yes 2_755 . 3_756
O1 Ba1 O1 76.44(11) yes 2_755 . 4_554
O1 Ba1 O2 70.79(12) yes 2_755 . 3_756
O1 Ba1 O2 101.62(12) yes 2_755 . 4_554
O1 Ba1 O3 122.05(10) yes 2_755 . .
O1 Ba1 O3 75.10(11) yes 2_755 . 2_755
O1 Ba1 O3 137.72(12) yes 2_755 . 3_766
O1 Ba1 O3 73.52(12) yes 2_755 . 4_564
O1 Ba1 O1 67.63(10) yes 3_756 . 4_554
O1 Ba1 O2 44.88(11) yes 3_756 . 3_756
O1 Ba1 O2 109.22(11) yes 3_756 . 4_554
O1 Ba1 O3 88.71(11) yes 3_756 . .
O1 Ba1 O3 146.72(11) yes 3_756 . 2_755
O1 Ba1 O3 143.22(11) yes 3_756 . 3_766
O1 Ba1 O3 123.73(11) yes 3_756 . 4_564
O1 Ba1 O2 109.22(11) yes 4_554 . 3_756
O1 Ba1 O2 44.88(11) yes 4_554 . 4_554
O1 Ba1 O3 146.72(11) yes 4_554 . .
O1 Ba1 O3 88.71(11) yes 4_554 . 2_755
O1 Ba1 O3 123.73(11) yes 4_554 . 3_766
O1 Ba1 O3 143.22(11) yes 4_554 . 4_564
O2 Ba1 O2 153.59(12) yes 3_756 . 4_554
O2 Ba1 O3 60.45(12) yes 3_756 . .
O2 Ba1 O3 135.79(12) yes 3_756 . 2_755
O2 Ba1 O3 122.81(12) yes 3_756 . 3_766
O2 Ba1 O3 80.27(12) yes 3_756 . 4_564
O2 Ba1 O3 135.79(12) yes 4_554 . .
O2 Ba1 O3 60.45(12) yes 4_554 . 2_755
O2 Ba1 O3 80.27(12) yes 4_554 . 3_766
O2 Ba1 O3 122.81(12) yes 4_554 . 4_564
O3 Ba1 O3 121.38(11) yes . . 2_755
O3 Ba1 O3 63.47(11) yes . . 3_766
O3 Ba1 O3 69.36(11) yes . . 4_564
O3 Ba1 O3 69.36(11) yes 2_755 . 3_766
O3 Ba1 O3 63.47(11) yes 2_755 . 4_564
O3 Ba1 O3 70.59(12) yes 3_766 . 4_564
Ba1 O1 Ba1 103.56(12) yes . . 3_756
Ba1 O1 C1 126.2(3) yes . . .
Ba1 O1 C1 90.6(3) yes 3_756 . .
Ba1 O2 C1 97.9(3) yes 3_756 . .
Ba1 O3 Ba1 116.53(12) yes . . 3_766
C2 N1 C3 115.9(5) yes 7_656 . .
O1 C1 O2 125.7(5) yes . . .
O1 C1 C2 118.1(5) yes . . .
O2 C1 C2 116.2(5) yes . . .
N1 C2 C1 119.1(5) yes 7_656 . .
N1 C2 C3 121.2(5) yes 7_656 . .
C1 C2 C3 119.7(5) yes . . .
N1 C3 C2 122.9(6) yes . . .
N1 C3 H3 118.547 no . . .
C2 C3 H3 118.536 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ba1 O1 Ba1 34.9(3) no . . 2_755 3_755
O1 Ba1 O1 C1 -66.0(4) no . . 2_755 2_755
O1 Ba1 O1 Ba1 34.9(3) no 2_755 . . 3_756
O1 Ba1 O1 C1 -66.0(4) no 2_755 . . .
O1 Ba1 O1 Ba1 0.00(11) no . . 3_756 3_756
O1 Ba1 O1 C1 -127.5(2) no . . 3_756 3_756
O1 Ba1 O1 Ba1 0.00(10) no 3_756 . . 3_756
O1 Ba1 O1 C1 -100.9(3) no 3_756 . . .
O1 Ba1 O1 Ba1 -161.60(13) no . . 4_554 3_755
O1 Ba1 O1 C1 70.85(19) no . . 4_554 4_554
O1 Ba1 O1 Ba1 69.80(11) no 4_554 . . 3_756
O1 Ba1 O1 C1 -31.1(3) no 4_554 . . .
O1 Ba1 O2 C1 62.2(3) no . . 3_756 3_756
O2 Ba1 O1 Ba1 -37.46(14) no 3_756 . . 3_756
O2 Ba1 O1 C1 -138.3(3) no 3_756 . . .
O1 Ba1 O2 C1 -85.0(3) no . . 4_554 4_554
O2 Ba1 O1 Ba1 116.27(14) no 4_554 . . 3_756
O2 Ba1 O1 C1 15.4(3) no 4_554 . . .
O1 Ba1 O3 Ba1 -78.74(15) no . . . 3_766
O3 Ba1 O1 Ba1 -92.31(12) no . . . 3_756
O3 Ba1 O1 C1 166.8(3) no . . . .
O1 Ba1 O3 Ba1 131.53(14) no . . 2_755 3_765
O3 Ba1 O1 Ba1 149.72(11) no 2_755 . . 3_756
O3 Ba1 O1 C1 48.8(4) no 2_755 . . .
O1 Ba1 O3 Ba1 81.26(15) no . . 3_766 3_766
O3 Ba1 O1 Ba1 -158.52(13) no 3_766 . . 3_756
O3 Ba1 O1 C1 100.6(3) no 3_766 . . .
O1 Ba1 O3 Ba1 -109.43(16) no . . 4_564 3_765
O3 Ba1 O1 Ba1 -125.72(14) no 4_564 . . 3_756
O3 Ba1 O1 C1 133.4(3) no 4_564 . . .
O1 Ba1 O1 Ba1 -161.60(13) no 2_755 . 3_756 3_756
O1 Ba1 O1 C1 70.85(19) no 2_755 . 3_756 3_756
O1 Ba1 O1 Ba1 69.80(11) no 3_756 . 2_755 3_755
O1 Ba1 O1 C1 -31.1(3) no 3_756 . 2_755 2_755
O1 Ba1 O1 Ba1 0.00(11) no 2_755 . 4_554 3_755
O1 Ba1 O1 C1 -127.5(2) no 2_755 . 4_554 4_554
O1 Ba1 O1 Ba1 -0.00(10) no 4_554 . 2_755 3_755
O1 Ba1 O1 C1 -100.9(3) no 4_554 . 2_755 2_755
O1 Ba1 O2 C1 -85.0(3) no 2_755 . 3_756 3_756
O2 Ba1 O1 Ba1 116.27(14) no 3_756 . 2_755 3_755
O2 Ba1 O1 C1 15.4(3) no 3_756 . 2_755 2_755
O1 Ba1 O2 C1 62.2(3) no 2_755 . 4_554 4_554
O2 Ba1 O1 Ba1 -37.46(14) no 4_554 . 2_755 3_755
O2 Ba1 O1 C1 -138.3(3) no 4_554 . 2_755 2_755
O1 Ba1 O3 Ba1 131.53(14) no 2_755 . . 3_766
O3 Ba1 O1 Ba1 149.72(11) no . . 2_755 3_755
O3 Ba1 O1 C1 48.8(4) no . . 2_755 2_755
O1 Ba1 O3 Ba1 -78.74(15) no 2_755 . 2_755 3_765
O3 Ba1 O1 Ba1 -92.31(12) no 2_755 . 2_755 3_755
O3 Ba1 O1 C1 166.8(3) no 2_755 . 2_755 2_755
O1 Ba1 O3 Ba1 -109.43(16) no 2_755 . 3_766 3_766
O3 Ba1 O1 Ba1 -125.72(14) no 3_766 . 2_755 3_755
O3 Ba1 O1 C1 133.4(3) no 3_766 . 2_755 2_755
O1 Ba1 O3 Ba1 81.26(15) no 2_755 . 4_564 3_765
O3 Ba1 O1 Ba1 -158.52(13) no 4_564 . 2_755 3_755
O3 Ba1 O1 C1 100.6(3) no 4_564 . 2_755 2_755
O1 Ba1 O1 Ba1 -81.01(12) no 3_756 . 4_554 3_755
O1 Ba1 O1 C1 151.5(3) no 3_756 . 4_554 4_554
O1 Ba1 O1 Ba1 -81.01(12) no 4_554 . 3_756 3_756
O1 Ba1 O1 C1 151.5(3) no 4_554 . 3_756 3_756
O1 Ba1 O2 C1 5.31(17) no 3_756 . 3_756 3_756
O2 Ba1 O1 Ba1 122.4(2) no 3_756 . 3_756 3_756
O2 Ba1 O1 C1 -5.14(16) no 3_756 . 3_756 3_756
O1 Ba1 O2 C1 -17.6(3) no 3_756 . 4_554 4_554
O2 Ba1 O1 Ba1 -63.74(15) no 4_554 . 3_756 3_756
O2 Ba1 O1 C1 168.72(18) no 4_554 . 3_756 3_756
O1 Ba1 O3 Ba1 -155.04(15) no 3_756 . . 3_766
O3 Ba1 O1 Ba1 74.98(12) no . . 3_756 3_756
O3 Ba1 O1 C1 -52.57(19) no . . 3_756 3_756
O1 Ba1 O3 Ba1 -111.75(19) no 3_756 . 2_755 3_765
O3 Ba1 O1 Ba1 -128.86(16) no 2_755 . 3_756 3_756
O3 Ba1 O1 C1 103.6(3) no 2_755 . 3_756 3_756
O1 Ba1 O3 Ba1 44.8(3) no 3_756 . 3_766 3_766
O3 Ba1 O1 Ba1 35.9(3) no 3_766 . 3_756 3_756
O3 Ba1 O1 C1 -91.6(3) no 3_766 . 3_756 3_756
O1 Ba1 O3 Ba1 142.20(13) no 3_756 . 4_564 3_765
O3 Ba1 O1 Ba1 138.94(12) no 4_564 . 3_756 3_756
O3 Ba1 O1 C1 11.4(3) no 4_564 . 3_756 3_756
O1 Ba1 O2 C1 -17.6(3) no 4_554 . 3_756 3_756
O2 Ba1 O1 Ba1 -63.74(15) no 3_756 . 4_554 3_755
O2 Ba1 O1 C1 168.72(18) no 3_756 . 4_554 4_554
O1 Ba1 O2 C1 5.31(17) no 4_554 . 4_554 4_554
O2 Ba1 O1 Ba1 122.4(2) no 4_554 . 4_554 3_755
O2 Ba1 O1 C1 -5.14(16) no 4_554 . 4_554 4_554
O1 Ba1 O3 Ba1 -111.75(19) no 4_554 . . 3_766
O3 Ba1 O1 Ba1 -128.86(16) no . . 4_554 3_755
O3 Ba1 O1 C1 103.6(3) no . . 4_554 4_554
O1 Ba1 O3 Ba1 -155.04(15) no 4_554 . 2_755 3_765
O3 Ba1 O1 Ba1 74.98(12) no 2_755 . 4_554 3_755
O3 Ba1 O1 C1 -52.57(19) no 2_755 . 4_554 4_554
O1 Ba1 O3 Ba1 142.20(13) no 4_554 . 3_766 3_766
O3 Ba1 O1 Ba1 138.94(12) no 3_766 . 4_554 3_755
O3 Ba1 O1 C1 11.4(3) no 3_766 . 4_554 4_554
O1 Ba1 O3 Ba1 44.8(3) no 4_554 . 4_564 3_765
O3 Ba1 O1 Ba1 35.9(3) no 4_564 . 4_554 3_755
O3 Ba1 O1 C1 -91.6(3) no 4_564 . 4_554 4_554
O2 Ba1 O2 C1 -7.8(5) no 3_756 . 4_554 4_554
O2 Ba1 O2 C1 -7.8(5) no 4_554 . 3_756 3_756
O2 Ba1 O3 Ba1 168.3(2) no 3_756 . . 3_766
O3 Ba1 O2 C1 127.5(3) no . . 3_756 3_756
O2 Ba1 O3 Ba1 -38.4(3) no 3_756 . 2_755 3_765
O3 Ba1 O2 C1 -126.5(2) no 2_755 . 3_756 3_756
O2 Ba1 O3 Ba1 -12.1(2) no 3_756 . 3_766 3_766
O3 Ba1 O2 C1 140.0(2) no 3_766 . 3_756 3_756
O2 Ba1 O3 Ba1 153.95(17) no 3_756 . 4_564 3_765
O3 Ba1 O2 C1 -160.8(3) no 4_564 . 3_756 3_756
O2 Ba1 O3 Ba1 -38.4(3) no 4_554 . . 3_766
O3 Ba1 O2 C1 -126.5(2) no . . 4_554 4_554
O2 Ba1 O3 Ba1 168.3(2) no 4_554 . 2_755 3_765
O3 Ba1 O2 C1 127.5(3) no 2_755 . 4_554 4_554
O2 Ba1 O3 Ba1 153.95(17) no 4_554 . 3_766 3_766
O3 Ba1 O2 C1 -160.8(3) no 3_766 . 4_554 4_554
O2 Ba1 O3 Ba1 -12.1(2) no 4_554 . 4_564 3_765
O3 Ba1 O2 C1 140.0(2) no 4_564 . 4_554 4_554
O3 Ba1 O3 Ba1 40.01(19) no . . 2_755 3_765
O3 Ba1 O3 Ba1 40.01(19) no 2_755 . . 3_766
O3 Ba1 O3 Ba1 0.00(12) no . . 3_766 3_766
O3 Ba1 O3 Ba1 0.00(13) no 3_766 . . 3_766
O3 Ba1 O3 Ba1 -144.09(17) no . . 4_564 3_765
O3 Ba1 O3 Ba1 77.94(15) no 4_564 . . 3_766
O3 Ba1 O3 Ba1 -144.09(17) no 2_755 . 3_766 3_766
O3 Ba1 O3 Ba1 77.94(15) no 3_766 . 2_755 3_765
O3 Ba1 O3 Ba1 -0.00(12) no 2_755 . 4_564 3_765
O3 Ba1 O3 Ba1 0.00(13) no 4_564 . 2_755 3_765
O3 Ba1 O3 Ba1 -76.01(15) no 3_766 . 4_564 3_765
O3 Ba1 O3 Ba1 -76.01(15) no 4_564 . 3_766 3_766
Ba1 O1 C1 O2 97.0(5) no . . . .
Ba1 O1 C1 C2 -85.0(5) no . . . .
Ba1 O1 C1 O2 -10.3(5) no 3_756 . . .
Ba1 O1 C1 C2 167.7(4) no 3_756 . . .
Ba1 O2 C1 O1 10.9(6) no 3_756 . . .
Ba1 O2 C1 C2 -167.1(3) no 3_756 . . .
C2 N1 C3 C2 -0.2(8) no 7_656 . . .
C3 N1 C2 C1 179.8(4) no . . 7_656 7_656
C3 N1 C2 C3 0.2(8) no . . 7_656 7_656
O1 C1 C2 N1 2.3(7) no . . . 7_656
O1 C1 C2 C3 -177.3(4) no . . . .
O2 C1 C2 N1 -179.5(5) no . . . 7_656
O2 C1 C2 C3 0.8(7) no . . . .
N1 C2 C3 N1 0.2(8) no 7_656 . . .
C1 C2 C3 N1 179.8(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ba1 C1 3.262(5) no . 4_554
O1 O2 3.557(6) no . 4_555
O1 O3 2.881(6) no . 2_756
O1 N1 2.767(6) no . 7_656
O1 C1 3.514(6) no . 4_554
O1 C1 3.551(7) no . 4_555
O2 N1 3.281(7) no . 6_646
O2 N1 3.551(7) no . 7_656
O2 C1 3.387(7) no . 4_554
O2 C1 3.130(7) no . 4_555
O2 C2 3.582(7) no . 4_554
O2 C2 3.142(7) no . 4_555
O2 C3 2.758(7) no . .
O3 N1 3.041(6) no . 5_555
O3 N1 3.227(6) no . 8_555
O3 C1 3.580(7) no . 2_756
N1 N1 2.816(7) no . 7_656
C1 C1 3.206(7) no . 4_554
C1 C1 3.206(7) no . 4_555
C1 C2 3.567(8) no . 4_555
C2 C2 2.679(8) no . 7_656
C3 C3 3.286(8) no . 4_554
C3 C3 3.286(8) no . 4_555
C3 C3 2.648(9) no . 7_656
O2 H3 2.4360 no . .
O2 H3 3.0061 no . 7_646
N1 H3 3.2456 no . 4_554
N1 H3 3.5939 no . 4_555
N1 H3 3.2086 no . 7_656
C1 H3 2.6402 no . .
C2 H3 3.2935 no . 4_554
C2 H3 3.5800 no . 6_656
C2 H3 3.1128 no . 7_656
C3 H3 3.0601 no . 4_554
C3 H3 3.2792 no . 4_555
C3 H3 3.4706 no . 7_646
C3 H3 3.5775 no . 7_656
H3 H3 3.3163 no . 4_554
H3 H3 3.3163 no . 4_555
H3 H3 2.5811 no . 7_646
