# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 853803'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Ca2 Co N6 O24'
_chemical_formula_weight         775.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   6.6762(9)
_cell_length_b                   7.9864(11)
_cell_length_c                   13.7450(19)
_cell_angle_alpha                78.535(2)
_cell_angle_beta                 84.941(2)
_cell_angle_gamma                76.907(2)
_cell_volume                     698.86(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             397
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3532
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2435
_reflns_number_gt                1825
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The H atoms were positioned geometrically and refined using a riding 
model with C-H = 0.097 nm, O( water)-H = 0.085 nm and with 
Uiso(H) = 1.2Uiso(C), Uiso(H) = 1.5Uiso(O).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+1.1439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2435
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0273(3) Uani 1 2 d S . .
Ca1 Ca 0.35636(14) 0.16033(12) 0.59027(7) 0.0245(3) Uani 1 1 d . . .
O1 O 0.6143(5) 0.5055(5) 0.1339(3) 0.0327(9) Uani 1 1 d . . .
O2 O 0.5800(6) 0.4157(5) 0.2975(3) 0.0379(9) Uani 1 1 d . . .
O5 O 0.4037(5) 0.1053(4) 0.4176(3) 0.0321(8) Uani 1 1 d . . .
O6 O 0.1890(6) 0.3544(5) 0.4306(3) 0.0385(9) Uani 1 1 d . . .
O7 O 0.3003(6) 0.7461(5) 0.0016(3) 0.0387(9) Uani 1 1 d . . .
H2 H 0.3588 0.8228 -0.0206 0.058 Uiso 1 1 d R . .
O10 O 0.3024(6) 0.0211(5) 0.7683(3) 0.0433(10) Uani 1 1 d . . .
O11 O 0.6369(7) 0.3082(6) 0.5231(4) 0.0611(13) Uani 1 1 d . . .
O13 O 0.0549(6) 0.0494(6) 0.5932(3) 0.0531(12) Uani 1 1 d . . .
O18 O 0.1615(6) 0.4077(5) 0.6505(3) 0.0480(11) Uani 1 1 d . . .
O20 O 0.5506(6) 0.1562(5) 0.7371(3) 0.0394(9) Uani 1 1 d . . .
O169 O 0.4860(7) 0.0339(5) 0.8890(3) 0.0514(11) Uani 1 1 d . . .
N1 N 0.3003(6) 0.3747(5) 0.1006(3) 0.0266(9) Uani 1 1 d . . .
N2 N 0.0868(6) 0.1989(5) 0.2540(3) 0.0310(10) Uani 1 1 d . . .
N112 N 0.4455(7) 0.0699(5) 0.8004(3) 0.0346(11) Uani 1 1 d . . .
C1 C 0.2414(7) 0.2696(6) 0.2727(4) 0.0251(11) Uani 1 1 d . . .
C2 C 0.3501(7) 0.3573(6) 0.1957(4) 0.0235(10) Uani 1 1 d . . .
C3 C 0.1458(8) 0.3076(7) 0.0827(4) 0.0315(12) Uani 1 1 d . . .
H11 H 0.1087 0.3202 0.0176 0.038 Uiso 1 1 calc R . .
C4 C 0.0390(8) 0.2193(7) 0.1589(4) 0.0350(13) Uani 1 1 d . . .
H12 H -0.0682 0.1731 0.1441 0.042 Uiso 1 1 calc R . .
C5 C 0.5307(8) 0.4328(6) 0.2108(4) 0.0280(11) Uani 1 1 d . . .
C9 C 0.2839(7) 0.2445(6) 0.3810(4) 0.0267(11) Uani 1 1 d . . .
O21 O 0.1243(7) 0.7544(6) 0.1819(3) 0.0639(13) Uani 1 1 d . . .
H1 H 0.2272 0.7542 0.0627 0.096 Uiso 1 1 d R . .
H9 H 0.2178 0.7702 0.2179 0.096 Uiso 1 1 d R . .
H10 H 0.0601 0.7163 0.2381 0.096 Uiso 1 1 d R . .
H6 H 0.2352 0.4689 0.6679 0.096 Uiso 1 1 d R . .
H5 H 0.0439 0.4618 0.6316 0.096 Uiso 1 1 d R . .
H4 H 0.0206 -0.0227 0.6430 0.096 Uiso 1 1 d R . .
H3 H -0.0691 0.1116 0.5620 0.096 Uiso 1 1 d R . .
H8 H 0.6535 0.3492 0.4605 0.096 Uiso 1 1 d R . .
H7 H 0.6908 0.3696 0.5569 0.096 Uiso 1 1 d R . .


_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

Co1 O1 2.066(3) . ?
Co1 O1 2.066(3) 2_665 ?
Co1 N1 2.103(4) 2_665 ?
Co1 N1 2.103(4) . ?
Co1 O7 2.113(4) . ?
Co1 O7 2.113(4) 2_665 ?
Ca1 O18 2.361(4) . ?
Ca1 O5 2.366(3) 2_656 ?
Ca1 O13 2.370(4) . ?
Ca1 O11 2.453(4) . ?
Ca1 O5 2.479(4) . ?
Ca1 O20 2.484(4) . ?
Ca1 O10 2.510(4) . ?
Ca1 O6 2.600(4) . ?
O1 C5 1.251(6) . ?
O2 C5 1.237(6) . ?
O5 C9 1.255(6) . ?
O5 Ca1 2.366(3) 2_656 ?
O6 C9 1.244(6) . ?
O7 H2 0.7965 . ?
O7 H1 0.9407 . ?
O10 N112 1.253(6) . ?
O11 H8 0.8647 . ?
O11 H7 0.8865 . ?
O13 H4 0.8541 . ?
O13 H3 0.9524 . ?
O18 H6 0.8451 . ?
O18 H5 0.8415 . ?
O20 N112 1.264(5) . ?
O169 N112 1.234(6) . ?
N1 C3 1.326(6) . ?
N1 C2 1.350(6) . ?
N2 C4 1.343(7) . ?
N2 C1 1.348(6) . ?
C1 C2 1.392(6) . ?
C1 C9 1.505(7) . ?
C2 C5 1.511(7) . ?
C3 C4 1.380(7) . ?
C3 H11 0.9300 . ?
C4 H12 0.9300 . ?
O21 H9 0.8745 . ?
O21 H10 0.8831 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180 . 2_665 ?
O1 Co1 N1 100.89(14) . 2_665 ?
O1 Co1 N1 79.11(14) 2_665 2_665 ?
O1 Co1 N1 79.11(14) . . ?
O1 Co1 N1 100.89(14) 2_665 . ?
N1 Co1 N1 180 2_665 . ?
O1 Co1 O7 90.80(14) . . ?
O1 Co1 O7 89.20(14) 2_665 . ?
N1 Co1 O7 88.98(15) 2_665 . ?
N1 Co1 O7 91.02(15) . . ?
O1 Co1 O7 89.20(14) . 2_665 ?
O1 Co1 O7 90.80(14) 2_665 2_665 ?
N1 Co1 O7 91.02(15) 2_665 2_665 ?
N1 Co1 O7 88.98(15) . 2_665 ?
O7 Co1 O7 180 . 2_665 ?
O18 Ca1 O5 161.04(14) . 2_656 ?
O18 Ca1 O13 90.20(15) . . ?
O5 Ca1 O13 96.93(15) 2_656 . ?
O18 Ca1 O11 92.99(16) . . ?
O5 Ca1 O11 86.66(14) 2_656 . ?
O13 Ca1 O11 158.92(16) . . ?
O18 Ca1 O5 128.96(14) . . ?
O5 Ca1 O5 69.49(13) 2_656 . ?
O13 Ca1 O5 83.83(13) . . ?
O11 Ca1 O5 77.97(15) . . ?
O18 Ca1 O20 78.62(13) . . ?
O5 Ca1 O20 82.99(13) 2_656 . ?
O13 Ca1 O20 125.93(13) . . ?
O11 Ca1 O20 75.08(14) . . ?
O5 Ca1 O20 142.30(13) . . ?
O18 Ca1 O10 80.93(15) . . ?
O5 Ca1 O10 83.93(13) 2_656 . ?
O13 Ca1 O10 75.27(13) . . ?
O11 Ca1 O10 125.81(15) . . ?
O5 Ca1 O10 143.84(13) . . ?
O20 Ca1 O10 50.84(12) . . ?
O18 Ca1 O6 77.70(13) . . ?
O5 Ca1 O6 120.79(12) 2_656 . ?
O13 Ca1 O6 79.82(13) . . ?
O11 Ca1 O6 80.52(14) . . ?
O5 Ca1 O6 51.32(11) . . ?
O20 Ca1 O6 144.79(13) . . ?
O10 Ca1 O6 146.91(13) . . ?
O18 Ca1 Ca1 162.47(12) . 2_656 ?
O5 Ca1 Ca1 35.67(8) 2_656 2_656 ?
O13 Ca1 Ca1 90.27(12) . 2_656 ?
O11 Ca1 Ca1 80.54(12) . 2_656 ?
O5 Ca1 Ca1 33.82(7) . 2_656 ?
O20 Ca1 Ca1 114.84(10) . 2_656 ?
O10 Ca1 Ca1 116.09(10) . 2_656 ?
O6 Ca1 Ca1 85.13(8) . 2_656 ?
C5 O1 Co1 116.8(3) . . ?
C9 O5 Ca1 154.2(3) . 2_656 ?
C9 O5 Ca1 95.2(3) . . ?
Ca1 O5 Ca1 110.51(13) 2_656 . ?
C9 O6 Ca1 89.8(3) . . ?
Co1 O7 H2 110.4 . . ?
Co1 O7 H1 113.4 . . ?
H2 O7 H1 116.0 . . ?
N112 O10 Ca1 95.7(3) . . ?
Ca1 O11 H8 122.6 . . ?
Ca1 O11 H7 123.3 . . ?
H8 O11 H7 108.0 . . ?
Ca1 O13 H4 121.6 . . ?
Ca1 O13 H3 125.2 . . ?
H4 O13 H3 106.6 . . ?
Ca1 O18 H6 113.1 . . ?
Ca1 O18 H5 124.5 . . ?
H6 O18 H5 115.7 . . ?
N112 O20 Ca1 96.7(3) . . ?
C3 N1 C2 118.6(4) . . ?
C3 N1 Co1 129.5(3) . . ?
C2 N1 Co1 111.9(3) . . ?
C4 N2 C1 117.7(4) . . ?
O169 N112 O10 122.3(5) . . ?
O169 N112 O20 120.9(5) . . ?
O10 N112 O20 116.8(4) . . ?
N2 C1 C2 121.0(5) . . ?
N2 C1 C9 114.8(4) . . ?
C2 C1 C9 124.3(4) . . ?
N1 C2 C1 120.2(4) . . ?
N1 C2 C5 115.9(4) . . ?
C1 C2 C5 123.8(4) . . ?
N1 C3 C4 121.3(5) . . ?
N1 C3 H11 119.3 . . ?
C4 C3 H11 119.3 . . ?
N2 C4 C3 121.2(5) . . ?
N2 C4 H12 119.4 . . ?
C3 C4 H12 119.4 . . ?
O2 C5 O1 127.2(5) . . ?
O2 C5 C2 116.7(4) . . ?
O1 C5 C2 116.2(4) . . ?
O6 C9 O5 123.6(5) . . ?
O6 C9 C1 119.1(4) . . ?
O5 C9 C1 117.1(4) . . ?
H9 O21 H10 87.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 853809'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cl2 Co N4 O18 Sr2'
_chemical_formula_weight         817.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.5863(9)
_cell_length_b                   7.6421(11)
_cell_length_c                   13.809(2)
_cell_angle_alpha                96.335(2)
_cell_angle_beta                 94.647(2)
_cell_angle_gamma                97.679(2)
_cell_volume                     681.37(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             405
_exptl_absorpt_coefficient_mu    4.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3512
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.14
_reflns_number_total             2413
_reflns_number_gt                1972
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.9003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     179
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.78696(9) 0.64053(8) 0.09254(4) 0.0244(2) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.5000 0.0269(3) Uani 1 2 d S . .
C1 C -0.0748(10) 0.2153(9) 0.3437(5) 0.0367(18) Uani 1 1 d . . .
H1 H -0.1962 0.1517 0.3590 0.044 Uiso 1 1 calc R . .
C2 C 0.0648(10) 0.3015(9) 0.4196(5) 0.0351(17) Uani 1 1 d . . .
H2 H 0.0354 0.2975 0.4842 0.042 Uiso 1 1 calc R . .
H5B H 0.4081 0.8145 0.4460 0.042 Uiso 1 1 d R . .
C3 C 0.2777(9) 0.3942(8) 0.3063(4) 0.0236(14) Uani 1 1 d . . .
C4 C 0.1313(9) 0.3120(8) 0.2315(5) 0.0267(15) Uani 1 1 d . . .
C5 C 0.1459(9) 0.3212(8) 0.1216(4) 0.0237(14) Uani 1 1 d . . .
C6 C 0.4880(9) 0.4860(8) 0.2894(5) 0.0268(15) Uani 1 1 d . . .
Cl1 Cl 0.3710(3) 0.9521(2) 0.32608(13) 0.0414(5) Uani 1 1 d . . .
H5A H 0.4933 0.8311 0.5425 0.050 Uiso 1 1 d R . .
H6B H 0.5836 0.9493 0.1897 0.050 Uiso 1 1 d R . .
H6A H 0.7307 1.0490 0.1523 0.050 Uiso 1 1 d R . .
H9A H 1.1628 0.9619 0.0958 0.050 Uiso 1 1 d R . .
H9B H 1.2047 0.8714 0.1652 0.050 Uiso 1 1 d R . .
H8A H 0.6623 0.2778 -0.0350 0.050 Uiso 1 1 d RD . .
H7B H 0.8406 0.6552 0.3076 0.050 Uiso 1 1 d R . .
H7A H 1.0318 0.7740 0.3065 0.050 Uiso 1 1 d R . .
N1 N 0.2414(7) 0.3903(7) 0.4000(3) 0.0256(12) Uani 1 1 d . . .
N2 N -0.0442(8) 0.2187(7) 0.2502(4) 0.0324(13) Uani 1 1 d . . .
O1 O 0.6124(6) 0.5364(6) 0.3665(3) 0.0316(11) Uani 1 1 d . . .
O2 O 0.5242(7) 0.5048(6) 0.2044(3) 0.0359(12) Uani 1 1 d . . .
O3 O 0.2195(7) 0.1998(6) 0.0745(3) 0.0356(11) Uani 1 1 d . . .
O4 O 0.0807(7) 0.4467(6) 0.0880(3) 0.0361(11) Uani 1 1 d . . .
O5 O 0.4169(7) 0.7552(6) 0.5059(3) 0.0412(12) Uani 1 1 d . . .
O6 O 0.6647(7) 0.9438(7) 0.1436(4) 0.0543(16) Uani 1 1 d . . .
O7 O 0.9394(8) 0.6924(8) 0.2756(3) 0.0584(17) Uani 1 1 d . . .
O8 O 0.5961(7) 0.3325(6) 0.0091(3) 0.0349(11) Uani 1 1 d D . .
O9 O 1.1417(7) 0.8542(5) 0.1072(3) 0.0320(11) Uani 1 1 d . . .
H8B H 0.5401 0.2501 0.0398 0.10(4) Uiso 1 1 d RD . .


_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 O4 2.589(5) 1_655 ?
Sr1 O6 2.597(5) . ?
Sr1 O2 2.600(4) . ?
Sr1 O7 2.611(5) . ?
Sr1 O8 2.613(4) . ?
Sr1 O9 2.645(4) . ?
Sr1 O3 2.726(4) 2_665 ?
Sr1 O4 2.750(4) 2_665 ?
Sr1 O8 2.830(5) 2_665 ?
Sr1 C5 3.065(6) 2_665 ?
Sr1 Sr1 4.5263(12) 2_665 ?
Sr1 Sr1 4.5367(13) 2_765 ?
Sr1 H7B 2.9495 . ?
Co1 O1 2.075(4) 2_666 ?
Co1 O1 2.075(4) . ?
Co1 O5 2.089(5) 2_666 ?
Co1 O5 2.089(5) . ?
Co1 N1 2.119(5) 2_666 ?
Co1 N1 2.119(5) . ?
C1 N2 1.326(8) . ?
C1 C2 1.381(9) . ?
C1 H1 0.9300 . ?
C2 N1 1.329(8) . ?
C2 H2 0.9300 . ?
C3 N1 1.338(7) . ?
C3 C4 1.387(8) . ?
C3 C6 1.515(8) . ?
C4 N2 1.334(8) . ?
C4 C5 1.537(8) . ?
C5 O4 1.223(7) . ?
C5 O3 1.248(7) . ?
C5 Sr1 3.065(6) 2_665 ?
C6 O2 1.237(7) . ?
C6 O1 1.279(7) . ?
O3 Sr1 2.726(4) 2_665 ?
O4 Sr1 2.589(5) 1_455 ?
O4 Sr1 2.750(4) 2_665 ?
O5 H5B 0.9879 . ?
O5 H5A 0.8129 . ?
O6 H6B 0.8645 . ?
O6 H6A 0.8525 . ?
O7 H7B 0.8505 . ?
O7 H7A 0.8598 . ?
O8 Sr1 2.830(5) 2_665 ?
O8 H8A 0.8787 . ?
O8 H8B 0.8570 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8598 . ?

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
O4 Sr1 O6 149.18(15) 1_655 . ?
O4 Sr1 O2 107.18(15) 1_655 . ?
O6 Sr1 O2 86.70(16) . . ?
O4 Sr1 O7 78.77(17) 1_655 . ?
O6 Sr1 O7 81.04(19) . . ?
O2 Sr1 O7 68.97(14) . . ?
O4 Sr1 O8 77.57(14) 1_655 . ?
O6 Sr1 O8 133.20(14) . . ?
O2 Sr1 O8 69.45(14) . . ?
O7 Sr1 O8 122.53(16) . . ?
O4 Sr1 O9 71.68(14) 1_655 . ?
O6 Sr1 O9 79.95(14) . . ?
O2 Sr1 O9 139.66(13) . . ?
O7 Sr1 O9 71.41(14) . . ?
O8 Sr1 O9 142.83(14) . . ?
O4 Sr1 O3 107.10(14) 1_655 2_665 ?
O6 Sr1 O3 75.89(16) . 2_665 ?
O2 Sr1 O3 138.00(14) . 2_665 ?
O7 Sr1 O3 141.82(15) . 2_665 ?
O8 Sr1 O3 95.26(14) . 2_665 ?
O9 Sr1 O3 74.87(13) . 2_665 ?
O4 Sr1 O4 63.66(16) 1_655 2_665 ?
O6 Sr1 O4 122.82(16) . 2_665 ?
O2 Sr1 O4 138.20(14) . 2_665 ?
O7 Sr1 O4 137.93(15) . 2_665 ?
O8 Sr1 O4 68.75(14) . 2_665 ?
O9 Sr1 O4 79.03(13) . 2_665 ?
O3 Sr1 O4 47.39(13) 2_665 2_665 ?
O4 Sr1 O8 140.72(13) 1_655 2_665 ?
O6 Sr1 O8 68.30(14) . 2_665 ?
O2 Sr1 O8 77.40(14) . 2_665 ?
O7 Sr1 O8 135.38(15) . 2_665 ?
O8 Sr1 O8 67.51(16) . 2_665 ?
O9 Sr1 O8 129.88(13) . 2_665 ?
O3 Sr1 O8 60.71(13) 2_665 2_665 ?
O4 Sr1 O8 86.64(13) 2_665 2_665 ?
O4 Sr1 C5 85.63(16) 1_655 2_665 ?
O6 Sr1 C5 99.80(18) . 2_665 ?
O2 Sr1 C5 142.98(15) . 2_665 ?
O7 Sr1 C5 147.93(15) . 2_665 ?
O8 Sr1 C5 80.21(15) . 2_665 ?
O9 Sr1 C5 77.15(14) . 2_665 ?
O3 Sr1 C5 23.98(14) 2_665 2_665 ?
O4 Sr1 C5 23.49(14) 2_665 2_665 ?
O8 Sr1 C5 71.57(15) 2_665 2_665 ?
O4 Sr1 Sr1 111.08(10) 1_655 2_665 ?
O6 Sr1 Sr1 99.44(11) . 2_665 ?
O2 Sr1 Sr1 70.18(9) . 2_665 ?
O7 Sr1 Sr1 139.05(10) . 2_665 ?
O8 Sr1 Sr1 35.28(10) . 2_665 ?
O9 Sr1 Sr1 149.40(9) . 2_665 ?
O3 Sr1 Sr1 75.35(10) 2_665 2_665 ?
O4 Sr1 Sr1 75.77(10) 2_665 2_665 ?
O8 Sr1 Sr1 32.23(9) 2_665 2_665 ?
C5 Sr1 Sr1 72.80(11) 2_665 2_665 ?
O4 Sr1 Sr1 32.90(10) 1_655 2_765 ?
O6 Sr1 Sr1 144.95(12) . 2_765 ?
O2 Sr1 Sr1 128.35(11) . 2_765 ?
O7 Sr1 Sr1 109.80(13) . 2_765 ?
O8 Sr1 Sr1 69.97(9) . 2_765 ?
O9 Sr1 Sr1 72.86(10) . 2_765 ?
O3 Sr1 Sr1 75.96(10) 2_665 2_765 ?
O4 Sr1 Sr1 30.76(9) 2_665 2_765 ?
O8 Sr1 Sr1 113.97(9) 2_665 2_765 ?
C5 Sr1 Sr1 53.18(12) 2_665 2_765 ?
Sr1 Sr1 Sr1 93.22(2) 2_665 2_765 ?
O4 Sr1 H7B 87.0 1_655 . ?
O6 Sr1 H7B 79.6 . . ?
O2 Sr1 H7B 52.9 . . ?
O7 Sr1 H7B 16.2 . . ?
O8 Sr1 H7B 111.9 . . ?
O9 Sr1 H7B 87.1 . . ?
O3 Sr1 H7B 151.7 2_665 . ?
O4 Sr1 H7B 150.2 2_665 . ?
O8 Sr1 H7B 121.9 2_665 . ?
C5 Sr1 H7B 164.1 2_665 . ?
Sr1 Sr1 H7B 123.1 2_665 . ?
Sr1 Sr1 H7B 119.8 2_765 . ?
O1 Co1 O1 180 2_666 . ?
O1 Co1 O5 88.39(18) 2_666 2_666 ?
O1 Co1 O5 91.61(18) . 2_666 ?
O1 Co1 O5 91.61(18) 2_666 . ?
O1 Co1 O5 88.39(18) . . ?
O5 Co1 O5 180 2_666 . ?
O1 Co1 N1 78.23(17) 2_666 2_666 ?
O1 Co1 N1 101.77(17) . 2_666 ?
O5 Co1 N1 92.32(19) 2_666 2_666 ?
O5 Co1 N1 87.68(19) . 2_666 ?
O1 Co1 N1 101.77(17) 2_666 . ?
O1 Co1 N1 78.23(17) . . ?
O5 Co1 N1 87.68(19) 2_666 . ?
O5 Co1 N1 92.32(19) . . ?
N1 Co1 N1 180 2_666 . ?
N2 C1 C2 123.2(6) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
N1 C2 C1 119.7(6) . . ?
N1 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
N1 C3 C4 120.6(5) . . ?
N1 C3 C6 115.7(5) . . ?
C4 C3 C6 123.7(5) . . ?
N2 C4 C3 121.5(6) . . ?
N2 C4 C5 112.9(5) . . ?
C3 C4 C5 125.5(5) . . ?
O4 C5 O3 125.9(6) . . ?
O4 C5 C4 116.5(6) . . ?
O3 C5 C4 117.7(6) . . ?
O4 C5 Sr1 63.6(3) . 2_665 ?
O3 C5 Sr1 62.6(3) . 2_665 ?
C4 C5 Sr1 174.9(4) . 2_665 ?
O2 C6 O1 126.3(6) . . ?
O2 C6 C3 118.3(5) . . ?
O1 C6 C3 115.4(5) . . ?
C2 N1 C3 118.5(5) . . ?
C2 N1 Co1 127.7(4) . . ?
C3 N1 Co1 113.3(4) . . ?
C1 N2 C4 116.5(5) . . ?
C6 O1 Co1 117.2(4) . . ?
C6 O2 Sr1 145.9(4) . . ?
C5 O3 Sr1 93.4(4) . 2_665 ?
C5 O4 Sr1 143.7(4) . 1_455 ?
C5 O4 Sr1 92.9(4) . 2_665 ?
Sr1 O4 Sr1 116.34(16) 1_455 2_665 ?
Co1 O5 H5B 120.1 . . ?
Co1 O5 H5A 114.8 . . ?
H5B O5 H5A 100.5 . . ?
Sr1 O6 H6B 118.0 . . ?
Sr1 O6 H6A 130.6 . . ?
H6B O6 H6A 101.1 . . ?
Sr1 O7 H7B 105.1 . . ?
Sr1 O7 H7A 130.9 . . ?
H7B O7 H7A 116.3 . . ?
Sr1 O8 Sr1 112.49(16) . 2_665 ?
Sr1 O8 H8A 115.0 . . ?
Sr1 O8 H8A 104.2 2_665 . ?
Sr1 O8 H8B 124.7 . . ?
Sr1 O8 H8B 91.4 2_665 . ?
H8A O8 H8B 105.1 . . ?
Sr1 O9 H9A 128.1 . . ?
Sr1 O9 H9B 113.6 . . ?
H9A O9 H9B 96.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 N1 -1.4(11) . . . . ?
N1 C3 C4 N2 -3.7(10) . . . . ?
C6 C3 C4 N2 173.7(6) . . . . ?
N1 C3 C4 C5 174.1(6) . . . . ?
C6 C3 C4 C5 -8.5(10) . . . . ?
N2 C4 C5 O4 90.6(7) . . . . ?
C3 C4 C5 O4 -87.4(8) . . . . ?
N2 C4 C5 O3 -88.3(7) . . . . ?
C3 C4 C5 O3 93.8(8) . . . . ?
N2 C4 C5 Sr1 -180(100) . . . 2_665 ?
C3 C4 C5 Sr1 2(5) . . . 2_665 ?
N1 C3 C6 O2 -174.8(6) . . . . ?
C4 C3 C6 O2 7.7(10) . . . . ?
N1 C3 C6 O1 5.4(8) . . . . ?
C4 C3 C6 O1 -172.1(6) . . . . ?
C1 C2 N1 C3 0.5(10) . . . . ?
C1 C2 N1 Co1 -169.9(5) . . . . ?
C4 C3 N1 C2 1.9(9) . . . . ?
C6 C3 N1 C2 -175.7(6) . . . . ?
C4 C3 N1 Co1 173.6(5) . . . . ?
C6 C3 N1 Co1 -4.0(7) . . . . ?
O1 Co1 N1 C2 -7.7(6) 2_666 . . . ?
O1 Co1 N1 C2 172.3(6) . . . . ?
O5 Co1 N1 C2 80.2(6) 2_666 . . . ?
O5 Co1 N1 C2 -99.8(6) . . . . ?
N1 Co1 N1 C2 -152(100) 2_666 . . . ?
O1 Co1 N1 C3 -178.5(4) 2_666 . . . ?
O1 Co1 N1 C3 1.5(4) . . . . ?
O5 Co1 N1 C3 -90.6(4) 2_666 . . . ?
O5 Co1 N1 C3 89.4(4) . . . . ?
N1 Co1 N1 C3 37(100) 2_666 . . . ?
C2 C1 N2 C4 -0.3(11) . . . . ?
C3 C4 N2 C1 2.7(10) . . . . ?
C5 C4 N2 C1 -175.3(6) . . . . ?
O2 C6 O1 Co1 176.2(5) . . . . ?
C3 C6 O1 Co1 -4.0(7) . . . . ?
O1 Co1 O1 C6 25(100) 2_666 . . . ?
O5 Co1 O1 C6 88.8(5) 2_666 . . . ?
O5 Co1 O1 C6 -91.2(5) . . . . ?
N1 Co1 O1 C6 -178.5(4) 2_666 . . . ?
N1 Co1 O1 C6 1.5(4) . . . . ?
O1 C6 O2 Sr1 -5.2(13) . . . . ?
C3 C6 O2 Sr1 175.0(5) . . . . ?
O4 Sr1 O2 C6 74.6(8) 1_655 . . . ?
O6 Sr1 O2 C6 -77.4(8) . . . . ?
O7 Sr1 O2 C6 4.3(8) . . . . ?
O8 Sr1 O2 C6 143.7(8) . . . . ?
O9 Sr1 O2 C6 -7.1(9) . . . . ?
O3 Sr1 O2 C6 -142.0(7) 2_665 . . . ?
O4 Sr1 O2 C6 144.0(7) 2_665 . . . ?
O8 Sr1 O2 C6 -145.9(8) 2_665 . . . ?
C5 Sr1 O2 C6 -179.3(7) 2_665 . . . ?
Sr1 Sr1 O2 C6 -178.7(8) 2_665 . . . ?
Sr1 Sr1 O2 C6 103.4(8) 2_765 . . . ?
O4 C5 O3 Sr1 7.0(7) . . . 2_665 ?
C4 C5 O3 Sr1 -174.2(5) . . . 2_665 ?
O3 C5 O4 Sr1 138.1(6) . . . 1_455 ?
C4 C5 O4 Sr1 -40.6(10) . . . 1_455 ?
Sr1 C5 O4 Sr1 145.1(7) 2_665 . . 1_455 ?
O3 C5 O4 Sr1 -7.0(7) . . . 2_665 ?
C4 C5 O4 Sr1 174.3(4) . . . 2_665 ?
O4 Sr1 O8 Sr1 -161.64(19) 1_655 . . 2_665 ?
O6 Sr1 O8 Sr1 20.3(3) . . . 2_665 ?
O2 Sr1 O8 Sr1 84.43(17) . . . 2_665 ?
O7 Sr1 O8 Sr1 130.52(19) . . . 2_665 ?
O9 Sr1 O8 Sr1 -127.05(19) . . . 2_665 ?
O3 Sr1 O8 Sr1 -55.26(17) 2_665 . . 2_665 ?
O4 Sr1 O8 Sr1 -95.33(18) 2_665 . . 2_665 ?
O8 Sr1 O8 Sr1 0.0 2_665 . . 2_665 ?
C5 Sr1 O8 Sr1 -73.99(18) 2_665 . . 2_665 ?
Sr1 Sr1 O8 Sr1 -128.23(17) 2_765 . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.14
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 853810'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cl2 Cu N4 O18 Sr2'
_chemical_formula_weight         822.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   6.5961(5)
_cell_length_b                   7.7866(6)
_cell_length_c                   13.4353(11)
_cell_angle_alpha                83.4050(10)
_cell_angle_beta                 80.9610(10)
_cell_angle_gamma                81.5450(10)
_cell_volume                     671.10(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             407
_exptl_absorpt_coefficient_mu    5.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3430
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2332
_reflns_number_gt                2102
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.2680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2332
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0727
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.26804(5) 0.61716(4) 0.39958(2) 0.02396(12) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 1.0000 0.02674(16) Uani 1 2 d S . .
C1 C 0.3360(5) 0.7285(5) 0.9227(3) 0.0279(8) Uani 1 1 d . . .
C2 C 0.4482(5) 0.8209(5) 0.8443(3) 0.0318(8) Uani 1 1 d . . .
C3 C 0.2789(5) 0.7273(4) 0.7298(2) 0.0201(7) Uani 1 1 d . . .
C4 C 0.1583(5) 0.6409(4) 0.8076(2) 0.0209(7) Uani 1 1 d . . .
C5 C -0.0150(5) 0.5432(4) 0.7937(2) 0.0247(7) Uani 1 1 d . . .
C6 C 0.2724(5) 0.7143(4) 0.6189(2) 0.0225(7) Uani 1 1 d . . .
Cl1 Cl 0.25874(14) 0.20453(13) 0.94707(8) 0.0405(2) Uani 1 1 d . . .
N1 N 0.1882(4) 0.6411(3) 0.90413(19) 0.0213(6) Uani 1 1 d . . .
N2 N 0.4208(4) 0.8218(4) 0.7485(2) 0.0282(7) Uani 1 1 d . . .
O1 O 0.5664(7) 0.8301(5) 0.3744(4) 0.1056(17) Uani 1 1 d . . .
H1B H 0.5903 0.8600 0.3187 0.158 Uiso 1 1 d R . .
H1A H 0.4919 0.9391 0.3842 0.158 Uiso 1 1 d R . .
O3 O 0.1602(4) 0.8282(3) 0.57119(18) 0.0343(6) Uani 1 1 d . . .
O4 O 0.3891(4) 0.5908(3) 0.58025(18) 0.0313(6) Uani 1 1 d . . .
O5 O -0.1201(4) 0.4865(3) 0.87538(17) 0.0298(6) Uani 1 1 d . . .
O6 O -0.0443(4) 0.5267(4) 0.70713(18) 0.0371(6) Uani 1 1 d . . .
O7 O 0.4257(4) 0.6257(4) 0.21601(19) 0.0394(7) Uani 1 1 d . . .
O2 O 0.0970(6) 0.9072(4) 0.3323(2) 0.0714(11) Uani 1 1 d . . .
O9 O 0.1451(4) 0.3299(4) 0.4966(2) 0.0435(7) Uani 1 1 d . . .
O10 O 0.0896(5) 0.9594(4) 0.1329(2) 0.0578(9) Uani 1 1 d . . .
H1 H 0.356(6) 0.729(5) 0.991(3) 0.052(13) Uiso 1 1 d . . .
H2 H 0.548(3) 0.899(2) 0.8591(12) 0.047(11) Uiso 1 1 d . . .
H9A H 0.2340 0.2579 0.5371 0.071 Uiso 1 1 d R . .
H9B H 0.1032 0.2415 0.4696 0.071 Uiso 1 1 d R . .
H7B H 0.3436 0.6031 0.1818 0.071 Uiso 1 1 d R . .
H7A H 0.5112 0.6925 0.1687 0.071 Uiso 1 1 d R . .
H2B H 0.0021 0.9907 0.3633 0.071 Uiso 1 1 d R . .
H9WB H 0.0009 0.9136 0.1043 0.071 Uiso 1 1 d R . .
H10W H 0.1329 1.0190 0.0822 0.071 Uiso 1 1 d R . .
H2A H 0.1340 0.9384 0.2767 0.071 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Sr1 O2 2.508(3) . ?
Sr1 O7 2.519(3) . ?
Sr1 O4 2.612(2) 2_666 ?
Sr1 O9 2.625(3) . ?
Sr1 O6 2.647(2) 2_566 ?
Sr1 O4 2.649(2) . ?
Sr1 O1 2.713(3) . ?
Sr1 O9 2.854(3) 2_566 ?
Sr1 O3 2.921(2) . ?
Sr1 H7B 2.9018 . ?
Sr1 H2A 2.9368 . ?
Cu1 O5 1.981(2) 2_567 ?
Cu1 O5 1.981(2) . ?
Cu1 N1 1.995(3) 2_567 ?
Cu1 N1 1.995(3) . ?
Cu1 Cl1 2.7480(10) . ?
Cu1 Cl1 2.7480(10) 2_567 ?
C1 N1 1.336(4) . ?
C1 C2 1.383(5) . ?
C1 H1 0.94(4) . ?
C2 N2 1.326(5) . ?
C2 H2 1.013(18) . ?
C3 N2 1.341(4) . ?
C3 C4 1.383(4) . ?
C3 C6 1.514(4) . ?
C4 N1 1.342(4) . ?
C4 C5 1.509(4) . ?
C5 O6 1.232(4) . ?
C5 O5 1.273(4) . ?
C6 O4 1.248(4) . ?
C6 O3 1.253(4) . ?
O1 H1B 0.7573 . ?
O1 H1A 0.9283 . ?
O4 Sr1 2.612(2) 2_666 ?
O6 Sr1 2.647(2) 2_566 ?
O7 H7B 0.8124 . ?
O7 H7A 0.9438 . ?
O2 H2B 0.9216 . ?
O2 H2A 0.7718 . ?
O9 Sr1 2.854(3) 2_566 ?
O9 H9A 0.9416 . ?
O9 H9B 0.9096 . ?
O10 H9WB 0.8836 . ?
O10 H10W 0.8162 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sr1 O7 79.22(9) . . ?
O2 Sr1 O4 148.12(11) . 2_666 ?
O7 Sr1 O4 81.44(8) . 2_666 ?
O2 Sr1 O9 136.27(11) . . ?
O7 Sr1 O9 120.81(9) . . ?
O4 Sr1 O9 75.58(8) 2_666 . ?
O2 Sr1 O6 87.11(11) . 2_566 ?
O7 Sr1 O6 69.04(8) . 2_566 ?
O4 Sr1 O6 109.19(8) 2_666 2_566 ?
O9 Sr1 O6 68.63(8) . 2_566 ?
O2 Sr1 O4 118.31(9) . . ?
O7 Sr1 O4 138.91(8) . . ?
O4 Sr1 O4 64.53(8) 2_666 . ?
O9 Sr1 O4 73.81(8) . . ?
O6 Sr1 O4 142.14(8) 2_566 . ?
O2 Sr1 O1 75.28(13) . . ?
O7 Sr1 O1 73.22(13) . . ?
O4 Sr1 O1 74.99(11) 2_666 . ?
O9 Sr1 O1 144.65(9) . . ?
O6 Sr1 O1 140.68(11) 2_566 . ?
O4 Sr1 O1 76.12(11) . . ?
O2 Sr1 O9 71.85(10) . 2_566 ?
O7 Sr1 O9 134.40(8) . 2_566 ?
O4 Sr1 O9 137.90(8) 2_666 2_566 ?
O9 Sr1 O9 67.06(10) . 2_566 ?
O6 Sr1 O9 74.94(8) 2_566 2_566 ?
O4 Sr1 O9 86.42(8) . 2_566 ?
O1 Sr1 O9 128.98(13) . 2_566 ?
O2 Sr1 O3 73.83(9) . . ?
O7 Sr1 O3 142.90(8) . . ?
O4 Sr1 O3 109.26(7) 2_666 . ?
O9 Sr1 O3 96.28(8) . . ?
O6 Sr1 O3 133.03(8) 2_566 . ?
O4 Sr1 O3 46.49(7) . . ?
O1 Sr1 O3 75.59(13) . . ?
O9 Sr1 O3 58.49(7) 2_566 . ?
O2 Sr1 Sr1 141.35(9) . 2_666 ?
O7 Sr1 Sr1 111.19(6) . 2_666 ?
O4 Sr1 Sr1 32.52(5) 2_666 2_666 ?
O9 Sr1 Sr1 71.81(6) . 2_666 ?
O6 Sr1 Sr1 131.54(6) 2_566 2_666 ?
O4 Sr1 Sr1 32.01(5) . 2_666 ?
O1 Sr1 Sr1 72.85(7) . 2_666 ?
O9 Sr1 Sr1 113.49(6) 2_566 2_666 ?
O3 Sr1 Sr1 77.51(5) . 2_666 ?
O2 Sr1 Sr1 102.74(9) . 2_566 ?
O7 Sr1 Sr1 136.99(6) . 2_566 ?
O4 Sr1 Sr1 108.69(6) 2_666 2_566 ?
O9 Sr1 Sr1 35.12(6) . 2_566 ?
O6 Sr1 Sr1 68.18(5) 2_566 2_566 ?
O4 Sr1 Sr1 78.51(6) . 2_566 ?
O1 Sr1 Sr1 149.49(12) . 2_566 ?
O9 Sr1 Sr1 31.94(6) 2_566 2_566 ?
O3 Sr1 Sr1 74.71(5) . 2_566 ?
Sr1 Sr1 Sr1 93.990(13) 2_666 2_566 ?
O2 Sr1 H7B 76.3 . . ?
O7 Sr1 H7B 15.2 . . ?
O4 Sr1 H7B 90.9 2_666 . ?
O9 Sr1 H7B 112.5 . . ?
O6 Sr1 H7B 54.3 2_566 . ?
O4 Sr1 H7B 153.0 . . ?
O1 Sr1 H7B 87.1 . . ?
O9 Sr1 H7B 120.5 2_566 . ?
O3 Sr1 H7B 148.4 . . ?
Sr1 Sr1 H7B 122.7 2_666 . ?
Sr1 Sr1 H7B 122.5 2_566 . ?
O2 Sr1 H2A 13.6 . . ?
O7 Sr1 H2A 65.7 . . ?
O4 Sr1 H2A 137.9 2_666 . ?
O9 Sr1 H2A 143.7 . . ?
O6 Sr1 H2A 83.7 2_566 . ?
O4 Sr1 H2A 127.3 . . ?
O1 Sr1 H2A 71.0 . . ?
O9 Sr1 H2A 83.7 2_566 . ?
O3 Sr1 H2A 85.5 . . ?
Sr1 Sr1 H2A 142.8 2_666 . ?
Sr1 Sr1 H2A 113.2 2_566 . ?
H7B Sr1 H2A 63.7 . . ?
O5 Cu1 O5 180 2_567 . ?
O5 Cu1 N1 82.02(10) 2_567 2_567 ?
O5 Cu1 N1 97.98(10) . 2_567 ?
O5 Cu1 N1 97.98(10) 2_567 . ?
O5 Cu1 N1 82.02(10) . . ?
N1 Cu1 N1 180 2_567 . ?
O5 Cu1 Cl1 94.34(8) 2_567 . ?
O5 Cu1 Cl1 85.66(8) . . ?
N1 Cu1 Cl1 91.34(8) 2_567 . ?
N1 Cu1 Cl1 88.66(8) . . ?
O5 Cu1 Cl1 85.66(8) 2_567 2_567 ?
O5 Cu1 Cl1 94.34(8) . 2_567 ?
N1 Cu1 Cl1 88.66(8) 2_567 2_567 ?
N1 Cu1 Cl1 91.34(8) . 2_567 ?
Cl1 Cu1 Cl1 180 . 2_567 ?
N1 C1 C2 120.2(3) . . ?
N1 C1 H1 118(3) . . ?
C2 C1 H1 122(3) . . ?
N2 C2 C1 122.4(3) . . ?
N2 C2 H2 117.2(10) . . ?
C1 C2 H2 120.3(10) . . ?
N2 C3 C4 121.4(3) . . ?
N2 C3 C6 115.0(3) . . ?
C4 C3 C6 123.5(3) . . ?
N1 C4 C3 120.7(3) . . ?
N1 C4 C5 114.6(3) . . ?
C3 C4 C5 124.7(3) . . ?
O6 C5 O5 126.1(3) . . ?
O6 C5 C4 118.9(3) . . ?
O5 C5 C4 115.0(3) . . ?
O4 C6 O3 124.4(3) . . ?
O4 C6 C3 115.9(3) . . ?
O3 C6 C3 119.6(3) . . ?
C1 N1 C4 118.1(3) . . ?
C1 N1 Cu1 129.6(2) . . ?
C4 N1 Cu1 112.3(2) . . ?
C2 N2 C3 117.1(3) . . ?
Sr1 O1 H1B 108.8 . . ?
Sr1 O1 H1A 103.3 . . ?
H1B O1 H1A 88.7 . . ?
C6 O3 Sr1 87.62(19) . . ?
C6 O4 Sr1 142.0(2) . 2_666 ?
C6 O4 Sr1 100.6(2) . . ?
Sr1 O4 Sr1 115.47(8) 2_666 . ?
C5 O5 Cu1 114.9(2) . . ?
C5 O6 Sr1 144.0(2) . 2_566 ?
Sr1 O7 H7B 110.2 . . ?
Sr1 O7 H7A 139.2 . . ?
H7B O7 H7A 102.2 . . ?
Sr1 O2 H2B 131.8 . . ?
Sr1 O2 H2A 116.7 . . ?
H2B O2 H2A 111.4 . . ?
Sr1 O9 Sr1 112.94(10) . 2_566 ?
Sr1 O9 H9A 118.7 . . ?
Sr1 O9 H9A 111.4 2_566 . ?
Sr1 O9 H9B 127.2 . . ?
Sr1 O9 H9B 85.8 2_566 . ?
H9A O9 H9B 95.8 . . ?
H9WB O10 H10W 95.8 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 853811'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Ba2 Cl2 Co N4 O18'
_chemical_formula_weight         916.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   6.6953(4)
_cell_length_b                   7.6428(5)
_cell_length_c                   14.0935(8)
_cell_angle_alpha                96.5830(10)
_cell_angle_beta                 95.1290(10)
_cell_angle_gamma                96.1710(10)
_cell_volume                     708.48(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             441
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3761
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.67
_reflns_number_total             2636
_reflns_number_gt                2562
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
The H atoms were positioned geometrically and refined using a riding model with C-H = 0.097 nm, O( water)-H = 0.085 nm and with Uiso(H) = 1.2Uiso(C), Uiso(H) = 1.5Uiso(O).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0215P)²+0.9400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0204(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2636
_refine_ls_number_parameters     209
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0472
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.77876(2) 0.65355(2) 0.094436(11) 0.02141(8) Uani 1 1 d . . .
Co1 Co 0.5000 0.5000 0.5000 0.02175(12) Uani 1 2 d S . .
O1 O 0.6100(3) 0.5347(3) 0.36979(13) 0.0274(4) Uani 1 1 d . . .
O2 O 0.5264(3) 0.4983(3) 0.21095(14) 0.0377(5) Uani 1 1 d . . .
O3 O 0.2215(4) 0.1990(3) 0.08298(14) 0.0344(5) Uani 1 1 d . . .
O4 O 0.0960(3) 0.4551(3) 0.09399(14) 0.0323(5) Uani 1 1 d . . .
O5 O 0.4125(4) 0.7561(3) 0.50620(15) 0.0342(5) Uani 1 1 d D . .
H5A H 0.473(5) 0.830(4) 0.548(2) 0.051 Uiso 1 1 d D . .
H5B H 0.410(6) 0.806(5) 0.4578(18) 0.051 Uiso 1 1 d D . .
O6 O 0.6549(4) 0.9977(4) 0.1389(2) 0.0507(7) Uani 1 1 d D . .
H6A H 0.752(5) 1.060(6) 0.170(3) 0.076 Uiso 1 1 d D . .
H6B H 0.572(6) 0.986(7) 0.177(3) 0.076 Uiso 1 1 d D . .
O7 O 0.9293(4) 0.7202(5) 0.28753(18) 0.0675(10) Uani 1 1 d D . .
H7B H 0.842(6) 0.693(8) 0.322(3) 0.101 Uiso 1 1 d D . .
H7A H 1.016(6) 0.793(6) 0.319(4) 0.101 Uiso 1 1 d D . .
O8 O 0.6066(3) 0.3129(3) 0.00885(16) 0.0324(5) Uani 1 1 d D . .
H8A H 0.686(5) 0.277(5) -0.028(2) 0.049 Uiso 1 1 d D . .
H8B H 0.575(6) 0.233(4) 0.041(2) 0.049 Uiso 1 1 d D . .
O9 O 1.1523(3) 0.8609(3) 0.11575(16) 0.0325(5) Uani 1 1 d D . .
H9A H 1.163(6) 0.9662(19) 0.108(3) 0.049 Uiso 1 1 d D . .
H9B H 1.198(6) 0.864(5) 0.1717(11) 0.049 Uiso 1 1 d D . .
N1 N 0.2460(3) 0.3947(3) 0.40139(15) 0.0223(5) Uani 1 1 d . . .
N2 N -0.0360(3) 0.2333(3) 0.25353(17) 0.0269(5) Uani 1 1 d . . .
C1 C -0.0683(5) 0.2286(4) 0.3452(2) 0.0325(7) Uani 1 1 d . . .
H1 H -0.1877 0.1682 0.3596 0.039 Uiso 1 1 calc R . .
C2 C 0.0708(4) 0.3110(4) 0.4191(2) 0.0295(6) Uani 1 1 d . . .
H2 H 0.0419 0.3081 0.4823 0.035 Uiso 1 1 calc R . .
C3 C 0.2822(4) 0.3982(4) 0.30955(18) 0.0209(5) Uani 1 1 d . . .
C4 C 0.1381(4) 0.3199(3) 0.23532(18) 0.0199(5) Uani 1 1 d . . .
C5 C 0.1566(4) 0.3264(4) 0.12905(18) 0.0220(6) Uani 1 1 d . . .
C6 C 0.4893(4) 0.4846(4) 0.29438(19) 0.0239(6) Uani 1 1 d . . .
Cl1 Cl 0.37895(14) 0.95489(11) 0.32824(6) 0.0425(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
The H atoms were positioned geometrically and refined using a riding 
model with C-H = 0.097 nm, O( water)-H = 0.085 nm and with 
Uiso(H) = 1.2Uiso(C), Uiso(H) = 1.5Uiso(O).
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ba1 O2 2.733(2) . ?
Ba1 O4 2.739(2) 1_655 ?
Ba1 O9 2.786(2) . ?
Ba1 O7 2.786(3) . ?
Ba1 O8 2.819(2) . ?
Ba1 O3 2.858(2) 2_665 ?
Ba1 O6 2.860(3) . ?
Ba1 O8 2.898(2) 2_665 ?
Ba1 O4 2.913(2) 2_665 ?
Ba1 C5 3.236(3) 2_665 ?
Co1 O1 2.0716(19) . ?
Co1 O1 2.0716(19) 2_666 ?
Co1 O5 2.097(2) . ?
Co1 O5 2.097(2) 2_666 ?
Co1 N1 2.121(2) 2_666 ?
Co1 N1 2.121(2) . ?
O1 C6 1.271(3) . ?
O2 C6 1.237(3) . ?
O3 C5 1.247(3) . ?
O3 Ba1 2.858(2) 2_665 ?
O4 C5 1.240(3) . ?
O4 Ba1 2.739(2) 1_455 ?
O4 Ba1 2.913(2) 2_665 ?
O5 H5A 0.815(10) . ?
O5 H5B 0.818(10) . ?
O6 H6A 0.821(10) . ?
O6 H6B 0.817(10) . ?
O7 H7B 0.819(10) . ?
O7 H7A 0.816(10) . ?
O8 Ba1 2.898(2) 2_665 ?
O8 H8A 0.818(10) . ?
O8 H8B 0.823(10) . ?
O9 H9A 0.822(10) . ?
O9 H9B 0.817(10) . ?
N1 C2 1.333(4) . ?
N1 C3 1.341(3) . ?
N2 C1 1.333(4) . ?
N2 C4 1.338(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.391(4) . ?
C3 C6 1.515(4) . ?
C4 C5 1.520(4) . ?
C5 Ba1 3.236(3) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba1 O4 104.17(7) . 1_655 ?
O2 Ba1 O9 137.18(6) . . ?
O4 Ba1 O9 67.26(7) 1_655 . ?
O2 Ba1 O7 67.45(7) . . ?
O4 Ba1 O7 79.76(9) 1_655 . ?
O9 Ba1 O7 69.73(7) . . ?
O2 Ba1 O8 69.11(7) . . ?
O4 Ba1 O8 75.52(6) 1_655 . ?
O9 Ba1 O8 138.31(6) . . ?
O7 Ba1 O8 121.92(9) . . ?
O2 Ba1 O3 142.11(7) . 2_665 ?
O4 Ba1 O3 104.15(6) 1_655 2_665 ?
O9 Ba1 O3 77.65(7) . 2_665 ?
O7 Ba1 O3 142.71(8) . 2_665 ?
O8 Ba1 O3 94.45(6) . 2_665 ?
O2 Ba1 O6 93.75(8) . . ?
O4 Ba1 O6 146.03(7) 1_655 . ?
O9 Ba1 O6 79.92(7) . . ?
O7 Ba1 O6 80.93(10) . . ?
O8 Ba1 O6 138.37(7) . . ?
O3 Ba1 O6 75.92(8) 2_665 . ?
O2 Ba1 O8 80.58(7) . 2_665 ?
O4 Ba1 O8 142.72(6) 1_655 2_665 ?
O9 Ba1 O8 132.59(6) . 2_665 ?
O7 Ba1 O8 133.47(8) . 2_665 ?
O8 Ba1 O8 71.85(7) . 2_665 ?
O3 Ba1 O8 61.67(7) 2_665 2_665 ?
O6 Ba1 O8 67.96(7) . 2_665 ?
O2 Ba1 O4 134.35(7) . 2_665 ?
O4 Ba1 O4 64.58(7) 1_655 2_665 ?
O9 Ba1 O4 81.88(6) . 2_665 ?
O7 Ba1 O4 141.03(8) . 2_665 ?
O8 Ba1 O4 65.24(6) . 2_665 ?
O3 Ba1 O4 44.95(6) 2_665 2_665 ?
O6 Ba1 O4 120.56(7) . 2_665 ?
O8 Ba1 O4 85.44(6) 2_665 2_665 ?
O2 Ba1 C5 142.31(6) . 2_665 ?
O4 Ba1 C5 84.87(6) 1_655 2_665 ?
O9 Ba1 C5 80.27(6) . 2_665 ?
O7 Ba1 C5 149.68(7) . 2_665 ?
O8 Ba1 C5 78.33(7) . 2_665 ?
O3 Ba1 C5 22.53(6) 2_665 2_665 ?
O6 Ba1 C5 98.43(8) . 2_665 ?
O8 Ba1 C5 71.43(6) 2_665 2_665 ?
O4 Ba1 C5 22.49(6) 2_665 2_665 ?
O2 Ba1 Ba1 71.36(4) . 2_665 ?
O4 Ba1 Ba1 110.23(5) 1_655 2_665 ?
O9 Ba1 Ba1 151.43(5) . 2_665 ?
O7 Ba1 Ba1 138.81(6) . 2_665 ?
O8 Ba1 Ba1 36.50(5) . 2_665 ?
O3 Ba1 Ba1 75.53(5) 2_665 2_665 ?
O6 Ba1 Ba1 102.72(5) . 2_665 ?
O8 Ba1 Ba1 35.35(4) 2_665 2_665 ?
O4 Ba1 Ba1 72.25(4) 2_665 2_665 ?
C5 Ba1 Ba1 71.19(5) 2_665 2_665 ?
O2 Ba1 Ba1 124.50(5) . 2_765 ?
O4 Ba1 Ba1 33.40(4) 1_655 2_765 ?
O9 Ba1 Ba1 72.08(5) . 2_765 ?
O7 Ba1 Ba1 111.84(8) . 2_765 ?
O8 Ba1 Ba1 66.51(4) . 2_765 ?
O3 Ba1 Ba1 73.07(4) 2_665 2_765 ?
O6 Ba1 Ba1 141.75(6) . 2_765 ?
O8 Ba1 Ba1 114.05(4) 2_665 2_765 ?
O4 Ba1 Ba1 31.17(4) 2_665 2_765 ?
C5 Ba1 Ba1 52.09(5) 2_665 2_765 ?
Ba1 Ba1 Ba1 90.710(7) 2_665 2_765 ?
O1 Co1 O1 180 . 2_666 ?
O1 Co1 O5 88.72(8) . . ?
O1 Co1 O5 91.28(8) 2_666 . ?
O1 Co1 O5 91.28(8) . 2_666 ?
O1 Co1 O5 88.72(8) 2_666 2_666 ?
O5 Co1 O5 180 . 2_666 ?
O1 Co1 N1 101.59(8) . 2_666 ?
O1 Co1 N1 78.41(8) 2_666 2_666 ?
O5 Co1 N1 88.29(9) . 2_666 ?
O5 Co1 N1 91.71(9) 2_666 2_666 ?
O1 Co1 N1 78.41(8) . . ?
O1 Co1 N1 101.59(8) 2_666 . ?
O5 Co1 N1 91.71(9) . . ?
O5 Co1 N1 88.29(9) 2_666 . ?
N1 Co1 N1 180 2_666 . ?
C6 O1 Co1 117.03(17) . . ?
C6 O2 Ba1 146.46(18) . . ?
C5 O3 Ba1 96.03(17) . 2_665 ?
C5 O4 Ba1 140.82(18) . 1_455 ?
C5 O4 Ba1 93.54(16) . 2_665 ?
Ba1 O4 Ba1 115.42(7) 1_455 2_665 ?
Co1 O5 H5A 116(3) . . ?
Co1 O5 H5B 119(3) . . ?
H5A O5 H5B 104(4) . . ?
Ba1 O6 H6A 107(4) . . ?
Ba1 O6 H6B 106(4) . . ?
H6A O6 H6B 104(5) . . ?
Ba1 O7 H7B 111(4) . . ?
Ba1 O7 H7A 134(4) . . ?
H7B O7 H7A 109(6) . . ?
Ba1 O8 Ba1 108.15(7) . 2_665 ?
Ba1 O8 H8A 106(3) . . ?
Ba1 O8 H8A 111(3) 2_665 . ?
Ba1 O8 H8B 122(3) . . ?
Ba1 O8 H8B 101(3) 2_665 . ?
H8A O8 H8B 108(4) . . ?
Ba1 O9 H9A 122(3) . . ?
Ba1 O9 H9B 107(3) . . ?
H9A O9 H9B 103(4) . . ?
C2 N1 C3 118.1(2) . . ?
C2 N1 Co1 128.45(19) . . ?
C3 N1 Co1 112.99(18) . . ?
C1 N2 C4 117.6(2) . . ?
N2 C1 C2 121.7(3) . . ?
N2 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N1 C2 C1 121.0(3) . . ?
N1 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N1 C3 C4 120.6(2) . . ?
N1 C3 C6 115.4(2) . . ?
C4 C3 C6 123.9(2) . . ?
N2 C4 C3 121.0(2) . . ?
N2 C4 C5 113.8(2) . . ?
C3 C4 C5 125.1(2) . . ?
O4 C5 O3 125.1(3) . . ?
O4 C5 C4 116.8(2) . . ?
O3 C5 C4 118.0(2) . . ?
O4 C5 Ba1 63.97(14) . 2_665 ?
O3 C5 Ba1 61.44(15) . 2_665 ?
C4 C5 Ba1 176.98(18) . 2_665 ?
O2 C6 O1 126.2(3) . . ?
O2 C6 C3 117.8(2) . . ?
O1 C6 C3 116.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C6 65(100) 2_666 . . . ?
O5 Co1 O1 C6 -91.4(2) . . . . ?
O5 Co1 O1 C6 88.6(2) 2_666 . . . ?
N1 Co1 O1 C6 -179.4(2) 2_666 . . . ?
N1 Co1 O1 C6 0.6(2) . . . . ?
O4 Ba1 O2 C6 81.1(4) 1_655 . . . ?
O9 Ba1 O2 C6 9.4(4) . . . . ?
O7 Ba1 O2 C6 8.8(4) . . . . ?
O8 Ba1 O2 C6 149.2(4) . . . . ?
O3 Ba1 O2 C6 -141.6(4) 2_665 . . . ?
O6 Ba1 O2 C6 -69.8(4) . . . . ?
O8 Ba1 O2 C6 -136.7(4) 2_665 . . . ?
O4 Ba1 O2 C6 149.2(4) 2_665 . . . ?
C5 Ba1 O2 C6 -178.8(4) 2_665 . . . ?
Ba1 Ba1 O2 C6 -172.0(4) 2_665 . . . ?
Ba1 Ba1 O2 C6 110.5(4) 2_765 . . . ?
O2 Ba1 O8 Ba1 86.61(8) . . . 2_665 ?
O4 Ba1 O8 Ba1 -161.72(8) 1_655 . . 2_665 ?
O9 Ba1 O8 Ba1 -134.64(8) . . . 2_665 ?
O7 Ba1 O8 Ba1 130.44(9) . . . 2_665 ?
O3 Ba1 O8 Ba1 -58.24(8) 2_665 . . 2_665 ?
O6 Ba1 O8 Ba1 15.52(15) . . . 2_665 ?
O8 Ba1 O8 Ba1 0.0 2_665 . . 2_665 ?
O4 Ba1 O8 Ba1 -93.39(8) 2_665 . . 2_665 ?
C5 Ba1 O8 Ba1 -74.07(8) 2_665 . . 2_665 ?
Ba1 Ba1 O8 Ba1 -127.60(8) 2_765 . . 2_665 ?
O1 Co1 N1 C2 173.4(3) . . . . ?
O1 Co1 N1 C2 -6.6(3) 2_666 . . . ?
O5 Co1 N1 C2 -98.2(3) . . . . ?
O5 Co1 N1 C2 81.8(3) 2_666 . . . ?
N1 Co1 N1 C2 134(100) 2_666 . . . ?
O1 Co1 N1 C3 1.63(18) . . . . ?
O1 Co1 N1 C3 -178.37(18) 2_666 . . . ?
O5 Co1 N1 C3 89.97(19) . . . . ?
O5 Co1 N1 C3 -90.03(19) 2_666 . . . ?
N1 Co1 N1 C3 -38(100) 2_666 . . . ?
C4 N2 C1 C2 0.6(5) . . . . ?
C3 N1 C2 C1 0.7(4) . . . . ?
Co1 N1 C2 C1 -170.7(2) . . . . ?
N2 C1 C2 N1 -1.9(5) . . . . ?
C2 N1 C3 C4 1.5(4) . . . . ?
Co1 N1 C3 C4 174.2(2) . . . . ?
C2 N1 C3 C6 -176.1(3) . . . . ?
Co1 N1 C3 C6 -3.3(3) . . . . ?
C1 N2 C4 C3 1.6(4) . . . . ?
C1 N2 C4 C5 -177.0(3) . . . . ?
N1 C3 C4 N2 -2.7(4) . . . . ?
C6 C3 C4 N2 174.6(3) . . . . ?
N1 C3 C4 C5 175.7(2) . . . . ?
C6 C3 C4 C5 -7.0(4) . . . . ?
Ba1 O4 C5 O3 132.2(3) 1_455 . . . ?
Ba1 O4 C5 O3 -7.0(3) 2_665 . . . ?
Ba1 O4 C5 C4 -44.1(4) 1_455 . . . ?
Ba1 O4 C5 C4 176.7(2) 2_665 . . . ?
Ba1 O4 C5 Ba1 139.2(3) 1_455 . . 2_665 ?
Ba1 O3 C5 O4 7.2(3) 2_665 . . . ?
Ba1 O3 C5 C4 -176.6(2) 2_665 . . . ?
N2 C4 C5 O4 90.7(3) . . . . ?
C3 C4 C5 O4 -87.8(3) . . . . ?
N2 C4 C5 O3 -85.8(3) . . . . ?
C3 C4 C5 O3 95.7(3) . . . . ?
N2 C4 C5 Ba1 -165(3) . . . 2_665 ?
C3 C4 C5 Ba1 16(4) . . . 2_665 ?
Ba1 O2 C6 O1 -15.0(6) . . . . ?
Ba1 O2 C6 C3 165.7(3) . . . . ?
Co1 O1 C6 O2 178.2(3) . . . . ?
Co1 O1 C6 C3 -2.5(3) . . . . ?
N1 C3 C6 O2 -176.7(3) . . . . ?
C4 C3 C6 O2 5.9(4) . . . . ?
N1 C3 C6 O1 4.0(4) . . . . ?
C4 C3 C6 O1 -173.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 853894'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Ba2 Cl2 N4 Ni O18'
_chemical_formula_weight         916.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   6.6818(9)
_cell_length_b                   7.6135(10)
_cell_length_c                   14.034(2)
_cell_angle_alpha                96.685(2)
_cell_angle_beta                 95.671(2)
_cell_angle_gamma                95.868(2)
_cell_volume                     700.93(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             442
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2906
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2255
_reflns_number_gt                2072
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2255
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.22079(5) 0.34525(4) 0.40478(2) 0.02259(11) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.0000 0.0240(2) Uani 1 2 d S . .
C1 C 0.5037(8) 0.5142(7) 0.2040(3) 0.0236(12) Uani 1 1 d . . .
C2 C 0.7126(8) 0.6011(6) 0.1888(3) 0.0213(11) Uani 1 1 d . . .
C3 C 0.8551(8) 0.6774(6) 0.2634(3) 0.0219(11) Uani 1 1 d . . .
C4 C 1.0608(9) 0.7693(8) 0.1528(4) 0.0335(14) Uani 1 1 d . . .
H4 H 1.1800 0.8295 0.1383 0.040 Uiso 1 1 calc R . .
C6 C 0.9223(9) 0.6881(7) 0.0793(4) 0.0341(14) Uani 1 1 d . . .
H6 H 0.9505 0.6903 0.0158 0.041 Uiso 1 1 calc R . .
C7 C 0.8400(8) 0.6714(7) 0.3700(3) 0.0224(12) Uani 1 1 d . . .
Cl1 Cl 0.6112(3) 0.0432(2) 0.17229(10) 0.0453(4) Uani 1 1 d . . .
N1 N 0.7464(6) 0.6051(5) 0.0969(3) 0.0241(10) Uani 1 1 d . . .
N2 N 1.0306(7) 0.7652(6) 0.2460(3) 0.0288(11) Uani 1 1 d . . .
O1 O 0.3845(5) 0.4628(5) 0.1270(2) 0.0281(9) Uani 1 1 d . . .
O2 O 0.4682(6) 0.5017(5) 0.2867(2) 0.0383(10) Uani 1 1 d . . .
O3 O 0.7766(6) 0.8006(5) 0.4168(3) 0.0364(10) Uani 1 1 d . . .
O4 O 0.9017(6) 0.5428(5) 0.4052(3) 0.0338(9) Uani 1 1 d . . .
O5 O 0.4033(6) 0.7522(5) 0.0049(3) 0.0345(9) Uani 1 1 d . . .
H5A H 0.4437 0.8324 0.0521 0.052 Uiso 1 1 d R . .
H5B H 0.4137 0.7938 -0.0483 0.052 Uiso 1 1 d R . .
O6 O -0.1526(5) 0.1383(5) 0.3841(3) 0.0342(9) Uani 1 1 d . . .
H6A H -0.2101 0.1346 0.3269 0.051 Uiso 1 1 d R . .
H6B H -0.1544 0.0330 0.3988 0.051 Uiso 1 1 d R . .
O7 O 0.3924(5) 0.6867(5) 0.4914(3) 0.0326(9) Uani 1 1 d . . .
H7A H 0.4223 0.7449 0.4462 0.049 Uiso 1 1 d R . .
H7B H 0.3136 0.7384 0.5258 0.049 Uiso 1 1 d R . .
O8 O 0.3417(6) -0.0012(5) 0.3621(3) 0.0528(12) Uani 1 1 d . . .
H8A H 0.4209 0.0122 0.3190 0.079 Uiso 1 1 d R . .
H8B H 0.2599 -0.0803 0.3262 0.079 Uiso 1 1 d R . .
O9 O 0.0665(7) 0.2757(7) 0.2102(3) 0.0698(16) Uani 1 1 d . . .
H9A H -0.0416 0.2107 0.1776 0.105 Uiso 1 1 d R . .
H9B H 0.1502 0.3068 0.1765 0.105 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ba1 O4 2.732(4) 1_455 ?
Ba1 O2 2.738(3) . ?
Ba1 O6 2.781(3) . ?
Ba1 O9 2.792(4) . ?
Ba1 O7 2.816(3) . ?
Ba1 O8 2.852(4) . ?
Ba1 O3 2.855(4) 2_666 ?
Ba1 O7 2.886(4) 2_666 ?
Ba1 O4 2.925(4) 2_666 ?
Ba1 C7 3.242(5) 2_666 ?
Ni1 O1 2.049(3) . ?
Ni1 O1 2.049(3) 2_665 ?
Ni1 N1 2.058(4) 2_665 ?
Ni1 N1 2.058(4) . ?
Ni1 O5 2.083(4) 2_665 ?
Ni1 O5 2.083(4) . ?
C1 O2 1.220(6) . ?
C1 O1 1.273(6) . ?
C1 C2 1.528(7) . ?
C2 N1 1.334(6) . ?
C2 C3 1.374(7) . ?
C3 N2 1.347(6) . ?
C3 C7 1.515(7) . ?
C4 N2 1.347(6) . ?
C4 C6 1.360(7) . ?
C4 H4 0.9300 . ?
C6 N1 1.336(6) . ?
C6 H6 0.9300 . ?
C7 O4 1.236(6) . ?
C7 O3 1.252(6) . ?
C7 Ba1 3.242(5) 2_666 ?
O3 Ba1 2.855(4) 2_666 ?
O4 Ba1 2.732(4) 1_655 ?
O4 Ba1 2.925(4) 2_666 ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?
O6 H6A 0.8514 . ?
O6 H6B 0.8506 . ?
O7 Ba1 2.886(4) 2_666 ?
O7 H7A 0.8431 . ?
O7 H7B 0.8445 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8858 . ?
O9 H9B 0.8028 . ?

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
O4 Ba1 O2 103.90(12) 1_455 . ?
O4 Ba1 O6 66.91(11) 1_455 . ?
O2 Ba1 O6 137.05(11) . . ?
O4 Ba1 O9 79.93(13) 1_455 . ?
O2 Ba1 O9 67.24(11) . . ?
O6 Ba1 O9 69.83(11) . . ?
O4 Ba1 O7 75.67(11) 1_455 . ?
O2 Ba1 O7 69.34(11) . . ?
O6 Ba1 O7 137.97(11) . . ?
O9 Ba1 O7 122.36(13) . . ?
O4 Ba1 O8 145.39(12) 1_455 . ?
O2 Ba1 O8 94.88(13) . . ?
O6 Ba1 O8 79.48(11) . . ?
O9 Ba1 O8 81.00(15) . . ?
O7 Ba1 O8 138.77(11) . . ?
O4 Ba1 O3 103.70(11) 1_455 2_666 ?
O2 Ba1 O3 142.82(12) . 2_666 ?
O6 Ba1 O3 77.35(11) . 2_666 ?
O9 Ba1 O3 142.50(12) . 2_666 ?
O7 Ba1 O3 94.16(10) . 2_666 ?
O8 Ba1 O3 75.54(12) . 2_666 ?
O4 Ba1 O7 142.65(10) 1_455 2_666 ?
O2 Ba1 O7 81.04(11) . 2_666 ?
O6 Ba1 O7 132.68(10) . 2_666 ?
O9 Ba1 O7 133.46(13) . 2_666 ?
O7 Ba1 O7 71.62(12) . 2_666 ?
O8 Ba1 O7 68.32(11) . 2_666 ?
O3 Ba1 O7 61.95(11) 2_666 2_666 ?
O4 Ba1 O4 64.44(12) 1_455 2_666 ?
O2 Ba1 O4 134.14(11) . 2_666 ?
O6 Ba1 O4 81.79(11) . 2_666 ?
O9 Ba1 O4 141.14(13) . 2_666 ?
O7 Ba1 O4 64.80(10) . 2_666 ?
O8 Ba1 O4 120.08(11) . 2_666 ?
O3 Ba1 O4 44.85(10) 2_666 2_666 ?
O7 Ba1 O4 85.34(10) 2_666 2_666 ?
O4 Ba1 C7 84.55(12) 1_455 2_666 ?
O2 Ba1 C7 142.43(11) . 2_666 ?
O6 Ba1 C7 80.16(12) . 2_666 ?
O9 Ba1 C7 149.69(13) . 2_666 ?
O7 Ba1 C7 77.84(11) . 2_666 ?
O8 Ba1 C7 98.08(13) . 2_666 ?
O3 Ba1 C7 22.57(11) 2_666 2_666 ?
O7 Ba1 C7 71.48(12) 2_666 2_666 ?
O4 Ba1 C7 22.37(11) 2_666 2_666 ?
O4 Ba1 Ba1 110.21(8) 1_455 2_666 ?
O2 Ba1 Ba1 71.81(8) . 2_666 ?
O6 Ba1 Ba1 151.09(8) . 2_666 ?
O9 Ba1 Ba1 139.05(9) . 2_666 ?
O7 Ba1 Ba1 36.32(7) . 2_666 ?
O8 Ba1 Ba1 103.14(8) . 2_666 ?
O3 Ba1 Ba1 75.56(8) 2_666 2_666 ?
O7 Ba1 Ba1 35.30(7) 2_666 2_666 ?
O4 Ba1 Ba1 71.94(8) 2_666 2_666 ?
C7 Ba1 Ba1 70.94(9) 2_666 2_666 ?
O4 Ba1 Ba1 33.44(7) 1_455 2_566 ?
O2 Ba1 Ba1 124.23(9) . 2_566 ?
O6 Ba1 Ba1 71.88(8) . 2_566 ?
O9 Ba1 Ba1 112.08(11) . 2_566 ?
O7 Ba1 Ba1 66.34(7) . 2_566 ?
O8 Ba1 Ba1 140.89(9) . 2_566 ?
O3 Ba1 Ba1 72.67(8) 2_666 2_566 ?
O7 Ba1 Ba1 113.84(7) 2_666 2_566 ?
O4 Ba1 Ba1 30.99(7) 2_666 2_566 ?
C7 Ba1 Ba1 51.75(9) 2_666 2_566 ?
Ba1 Ba1 Ba1 90.450(14) 2_666 2_566 ?
O1 Ni1 O1 180 . 2_665 ?
O1 Ni1 N1 99.98(15) . 2_665 ?
O1 Ni1 N1 80.02(14) 2_665 2_665 ?
O1 Ni1 N1 80.02(15) . . ?
O1 Ni1 N1 99.98(15) 2_665 . ?
N1 Ni1 N1 180 2_665 . ?
O1 Ni1 O5 89.09(14) . 2_665 ?
O1 Ni1 O5 90.91(14) 2_665 2_665 ?
N1 Ni1 O5 89.19(15) 2_665 2_665 ?
N1 Ni1 O5 90.81(15) . 2_665 ?
O1 Ni1 O5 90.91(14) . . ?
O1 Ni1 O5 89.09(14) 2_665 . ?
N1 Ni1 O5 90.81(15) 2_665 . ?
N1 Ni1 O5 89.19(15) . . ?
O5 Ni1 O5 180 2_665 . ?
O2 C1 O1 127.1(5) . . ?
O2 C1 C2 117.7(4) . . ?
O1 C1 C2 115.1(4) . . ?
N1 C2 C3 121.3(5) . . ?
N1 C2 C1 115.3(4) . . ?
C3 C2 C1 123.3(4) . . ?
N2 C3 C2 120.9(5) . . ?
N2 C3 C7 112.9(4) . . ?
C2 C3 C7 126.1(5) . . ?
N2 C4 C6 122.0(5) . . ?
N2 C4 H4 119.0 . . ?
C6 C4 H4 119.0 . . ?
N1 C6 C4 120.9(5) . . ?
N1 C6 H6 119.5 . . ?
C4 C6 H6 119.5 . . ?
O4 C7 O3 124.9(5) . . ?
O4 C7 C3 117.0(4) . . ?
O3 C7 C3 118.0(4) . . ?
O4 C7 Ba1 64.2(3) . 2_666 ?
O3 C7 Ba1 61.1(3) . 2_666 ?
C3 C7 Ba1 176.7(3) . 2_666 ?
C2 N1 C6 118.0(4) . . ?
C2 N1 Ni1 113.3(3) . . ?
C6 N1 Ni1 128.4(3) . . ?
C3 N2 C4 116.8(4) . . ?
C1 O1 Ni1 116.2(3) . . ?
C1 O2 Ba1 146.7(3) . . ?
C7 O3 Ba1 96.4(3) . 2_666 ?
C7 O4 Ba1 140.5(3) . 1_655 ?
C7 O4 Ba1 93.4(3) . 2_666 ?
Ba1 O4 Ba1 115.56(12) 1_655 2_666 ?
Ni1 O5 H5A 121.3 . . ?
Ni1 O5 H5B 111.0 . . ?
H5A O5 H5B 110.4 . . ?
Ba1 O6 H6A 110.0 . . ?
Ba1 O6 H6B 117.4 . . ?
H6A O6 H6B 109.2 . . ?
Ba1 O7 Ba1 108.38(12) . 2_666 ?
Ba1 O7 H7A 106.7 . . ?
Ba1 O7 H7A 103.9 2_666 . ?
Ba1 O7 H7B 112.4 . . ?
Ba1 O7 H7B 113.5 2_666 . ?
H7A O7 H7B 111.3 . . ?
Ba1 O8 H8A 103.3 . . ?
Ba1 O8 H8B 118.6 . . ?
H8A O8 H8B 94.0 . . ?
Ba1 O9 H9A 134.6 . . ?
Ba1 O9 H9B 110.7 . . ?
H9A O9 H9B 113.4 . . ?

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
O2 C1 C2 N1 177.4(5) . . . . ?
O1 C1 C2 N1 -2.8(7) . . . . ?
O2 C1 C2 C3 -5.2(8) . . . . ?
O1 C1 C2 C3 174.6(5) . . . . ?
N1 C2 C3 N2 2.7(8) . . . . ?
C1 C2 C3 N2 -174.5(5) . . . . ?
N1 C2 C3 C7 -175.8(5) . . . . ?
C1 C2 C3 C7 7.0(8) . . . . ?
N2 C4 C6 N1 2.2(9) . . . . ?
N2 C3 C7 O4 -90.9(6) . . . . ?
C2 C3 C7 O4 87.8(7) . . . . ?
N2 C3 C7 O3 85.4(6) . . . . ?
C2 C3 C7 O3 -96.0(6) . . . . ?
N2 C3 C7 Ba1 158(6) . . . 2_666 ?
C2 C3 C7 Ba1 -24(6) . . . 2_666 ?
C3 C2 N1 C6 -1.0(7) . . . . ?
C1 C2 N1 C6 176.4(5) . . . . ?
C3 C2 N1 Ni1 -175.2(4) . . . . ?
C1 C2 N1 Ni1 2.2(5) . . . . ?
C4 C6 N1 C2 -1.4(8) . . . . ?
C4 C6 N1 Ni1 171.8(4) . . . . ?
O1 Ni1 N1 C2 -1.0(3) . . . . ?
O1 Ni1 N1 C2 179.0(3) 2_665 . . . ?
N1 Ni1 N1 C2 107.6(6) 2_665 . . . ?
O5 Ni1 N1 C2 -90.0(3) 2_665 . . . ?
O5 Ni1 N1 C2 90.0(3) . . . . ?
O1 Ni1 N1 C6 -174.5(5) . . . . ?
O1 Ni1 N1 C6 5.5(5) 2_665 . . . ?
N1 Ni1 N1 C6 -65.8(3) 2_665 . . . ?
O5 Ni1 N1 C6 96.6(5) 2_665 . . . ?
O5 Ni1 N1 C6 -83.4(5) . . . . ?
C2 C3 N2 C4 -1.9(7) . . . . ?
C7 C3 N2 C4 176.8(5) . . . . ?
C6 C4 N2 C3 -0.5(8) . . . . ?
O2 C1 O1 Ni1 -178.4(5) . . . . ?
C2 C1 O1 Ni1 1.8(6) . . . . ?
O1 Ni1 O1 C1 -43(100) 2_665 . . . ?
N1 Ni1 O1 C1 179.4(4) 2_665 . . . ?
N1 Ni1 O1 C1 -0.6(4) . . . . ?
O5 Ni1 O1 C1 90.4(4) 2_665 . . . ?
O5 Ni1 O1 C1 -89.6(4) . . . . ?
O1 C1 O2 Ba1 15.7(11) . . . . ?
C2 C1 O2 Ba1 -164.5(4) . . . . ?
O4 Ba1 O2 C1 -82.1(7) 1_455 . . . ?
O6 Ba1 O2 C1 -11.2(8) . . . . ?
O9 Ba1 O2 C1 -9.6(7) . . . . ?
O7 Ba1 O2 C1 -150.7(7) . . . . ?
O8 Ba1 O2 C1 68.5(7) . . . . ?
O3 Ba1 O2 C1 141.0(6) 2_666 . . . ?
O7 Ba1 O2 C1 135.7(7) 2_666 . . . ?
O4 Ba1 O2 C1 -149.9(6) 2_666 . . . ?
C7 Ba1 O2 C1 178.6(6) 2_666 . . . ?
Ba1 Ba1 O2 C1 170.8(7) 2_666 . . . ?
Ba1 Ba1 O2 C1 -111.5(7) 2_566 . . . ?
O4 C7 O3 Ba1 -7.7(6) . . . 2_666 ?
C3 C7 O3 Ba1 176.4(4) . . . 2_666 ?
O3 C7 O4 Ba1 -131.3(5) . . . 1_655 ?
C3 C7 O4 Ba1 44.6(7) . . . 1_655 ?
Ba1 C7 O4 Ba1 -138.8(5) 2_666 . . 1_655 ?
O3 C7 O4 Ba1 7.5(6) . . . 2_666 ?
C3 C7 O4 Ba1 -176.6(4) . . . 2_666 ?
O4 Ba1 O7 Ba1 161.69(14) 1_455 . . 2_666 ?
O2 Ba1 O7 Ba1 -87.12(14) . . . 2_666 ?
O6 Ba1 O7 Ba1 134.29(14) . . . 2_666 ?
O9 Ba1 O7 Ba1 -130.36(14) . . . 2_666 ?
O8 Ba1 O7 Ba1 -14.1(2) . . . 2_666 ?
O3 Ba1 O7 Ba1 58.60(13) 2_666 . . 2_666 ?
O7 Ba1 O7 Ba1 0.0 2_666 . . 2_666 ?
O4 Ba1 O7 Ba1 93.54(13) 2_666 . . 2_666 ?
C7 Ba1 O7 Ba1 74.28(13) 2_666 . . 2_666 ?
Ba1 Ba1 O7 Ba1 127.62(12) 2_566 . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.919
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.120
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1039838'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H10 Ba2 Cl Cu N4 O11'
_chemical_formula_weight         759.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   18.685(8)
_cell_length_b                   11.722(5)
_cell_length_c                   9.244(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.771(6)
_cell_angle_gamma                90.00
_cell_volume                     2023.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1684
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1684
_reflns_number_gt                1591
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2200P)²+0.0055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1684
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2451
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004

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 0.47790(3) 0.69163(5) 0.50773(6) 0.0243(5) Uani 1 1 d . . .
Cu1 Cu 0.7500 0.7500 0.5000 0.0326(6) Uani 1 2 d S . .
O5 O 0.3262(4) 0.7837(8) 0.5107(10) 0.038(2) Uani 1 1 d . . .
O6 O 0.5000 0.8800(7) 0.7500 0.017(2) Uani 1 2 d S . .
O2 O 0.5737(4) 0.6639(8) 0.2814(8) 0.0270(15) Uani 1 1 d . . .
C5 C 0.6340(6) 0.6706(9) 0.3423(10) 0.023(2) Uani 1 1 d . . .
C3 C 0.6851(5) 0.4943(9) 0.2171(11) 0.022(2) Uani 1 1 d . . .
O1 O 0.6495(4) 0.7437(6) 0.4415(7) 0.0234(15) Uani 1 1 d . . .
N1 N 0.7582(5) 0.6239(8) 0.3553(10) 0.031(2) Uani 1 1 d . . .
C4 C 0.6928(5) 0.5920(9) 0.3002(11) 0.024(2) Uani 1 1 d . . .
N2 N 0.7443(5) 0.4296(8) 0.1847(11) 0.033(2) Uani 1 1 d . . .
C2 C 0.8092(7) 0.4657(11) 0.2346(16) 0.043(3) Uani 1 1 d . . .
H5 H 0.8504 0.4277 0.2076 0.052 Uiso 1 1 calc R . .
C6 C 0.6135(5) 0.4501(8) 0.1644(11) 0.025(2) Uani 1 1 d . . .
O4 O 0.5876(4) 0.4897(7) 0.0429(8) 0.0339(17) Uani 1 1 d . . .
O3 O 0.5844(5) 0.3756(8) 0.2366(8) 0.044(2) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.9098(9) 0.2500 0.125(4) Uani 1 2 d S . .
H1 H 0.3342 0.7607 0.4201 0.150 Uiso 1 1 d R . .
H2 H 0.3581 0.8149 0.5597 0.150 Uiso 1 1 d R . .
H4 H 0.5231 0.8990 0.8279 0.150 Uiso 1 1 d R . .
C1 C 0.8144(6) 0.5611(11) 0.3278(14) 0.041(3) Uani 1 1 d . . .
H1A H 0.8586 0.5798 0.3706 0.049 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ba1 O4 2.699(8) 2_655 ?
Ba1 O3 2.780(8) 5_666 ?
Ba1 O2 2.814(7) . ?
Ba1 O2 2.833(8) 2_655 ?
Ba1 O4 2.964(8) 6_566 ?
Ba1 O3 2.966(9) 6_566 ?
Ba1 O5 3.035(8) . ?
Ba1 O6 3.163(6) . ?
Ba1 C6 3.324(10) 6_566 ?
Ba1 Cl1 3.528(8) . ?
Cu1 O1 1.939(7) 7_666 ?
Cu1 O1 1.939(7) . ?
Cu1 N1 2.003(9) . ?
Cu1 N1 2.003(9) 7_666 ?
O6 Ba1 3.163(6) 2_656 ?
O2 C5 1.245(13) . ?
O2 Ba1 2.833(8) 2_655 ?
C5 O1 1.282(13) . ?
C5 C4 1.496(14) . ?
C3 N2 1.382(13) . ?
C3 C4 1.384(15) . ?
C3 C6 1.502(14) . ?
N1 C1 1.314(14) . ?
N1 C4 1.361(14) . ?
N2 C2 1.352(16) . ?
C2 C1 1.414(17) . ?
C6 O3 1.235(13) . ?
C6 O4 1.295(13) . ?
C6 Ba1 3.324(10) 6_565 ?
O4 Ba1 2.699(8) 2_655 ?
O4 Ba1 2.964(8) 6_565 ?
O3 Ba1 2.780(8) 5_666 ?
O3 Ba1 2.966(9) 6_565 ?
Cl1 Ba1 3.528(8) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Ba1 O3 72.5(2) 2_655 5_666 ?
O4 Ba1 O2 93.8(2) 2_655 . ?
O3 Ba1 O2 153.1(3) 5_666 . ?
O4 Ba1 O2 66.2(2) 2_655 2_655 ?
O3 Ba1 O2 129.1(2) 5_666 2_655 ?
O2 Ba1 O2 59.4(3) . 2_655 ?
O4 Ba1 O4 72.5(2) 2_655 6_566 ?
O3 Ba1 O4 90.6(3) 5_666 6_566 ?
O2 Ba1 O4 62.9(2) . 6_566 ?
O2 Ba1 O4 103.6(2) 2_655 6_566 ?
O4 Ba1 O3 100.5(3) 2_655 6_566 ?
O3 Ba1 O3 66.9(3) 5_666 6_566 ?
O2 Ba1 O3 94.1(2) . 6_566 ?
O2 Ba1 O3 147.6(2) 2_655 6_566 ?
O4 Ba1 O3 44.3(2) 6_566 6_566 ?
O4 Ba1 O5 83.9(2) 2_655 . ?
O3 Ba1 O5 71.2(3) 5_666 . ?
O2 Ba1 O5 131.6(2) . . ?
O2 Ba1 O5 76.0(2) 2_655 . ?
O4 Ba1 O5 153.8(2) 6_566 . ?
O3 Ba1 O5 134.0(2) 6_566 . ?
O4 Ba1 O6 141.58(18) 2_655 . ?
O3 Ba1 O6 69.2(2) 5_666 . ?
O2 Ba1 O6 122.33(17) . . ?
O2 Ba1 O6 141.4(2) 2_655 . ?
O4 Ba1 O6 110.38(17) 6_566 . ?
O3 Ba1 O6 67.06(19) 6_566 . ?
O5 Ba1 O6 81.19(19) . . ?
O4 Ba1 C6 88.4(2) 2_655 6_566 ?
O3 Ba1 C6 79.7(3) 5_666 6_566 ?
O2 Ba1 C6 76.8(2) . 6_566 ?
O2 Ba1 C6 125.9(2) 2_655 6_566 ?
O4 Ba1 C6 22.9(2) 6_566 6_566 ?
O3 Ba1 C6 21.7(2) 6_566 6_566 ?
O5 Ba1 C6 150.9(2) . 6_566 ?
O6 Ba1 C6 87.7(2) . 6_566 ?
O4 Ba1 Cl1 125.49(19) 2_655 . ?
O3 Ba1 Cl1 147.2(2) 5_666 . ?
O2 Ba1 Cl1 59.4(2) . . ?
O2 Ba1 Cl1 59.30(19) 2_655 . ?
O4 Ba1 Cl1 119.92(16) 6_566 . ?
O3 Ba1 Cl1 125.8(2) 6_566 . ?
O5 Ba1 Cl1 82.95(19) . . ?
O6 Ba1 Cl1 87.52(16) . . ?
C6 Ba1 Cl1 123.58(16) 6_566 . ?
O4 Ba1 Ba1 103.84(17) 2_655 2_656 ?
O3 Ba1 Ba1 39.44(18) 5_666 2_656 ?
O2 Ba1 Ba1 129.36(16) . 2_656 ?
O2 Ba1 Ba1 168.42(16) 2_655 2_656 ?
O4 Ba1 Ba1 77.71(15) 6_566 2_656 ?
O3 Ba1 Ba1 36.55(15) 6_566 2_656 ?
O5 Ba1 Ba1 97.63(18) . 2_656 ?
O6 Ba1 Ba1 44.27(10) . 2_656 ?
C6 Ba1 Ba1 57.03(17) 6_566 2_656 ?
Cl1 Ba1 Ba1 130.25(11) . 2_656 ?
O4 Ba1 Ba1 38.20(15) 2_655 5_666 ?
O3 Ba1 Ba1 80.1(2) 5_666 5_666 ?
O2 Ba1 Ba1 75.14(18) . 5_666 ?
O2 Ba1 Ba1 85.09(18) 2_655 5_666 ?
O4 Ba1 Ba1 34.27(14) 6_566 5_666 ?
O3 Ba1 Ba1 69.10(18) 6_566 5_666 ?
O5 Ba1 Ba1 121.30(18) . 5_666 ?
O6 Ba1 Ba1 133.51(10) . 5_666 ?
C6 Ba1 Ba1 52.14(18) 6_566 5_666 ?
Cl1 Ba1 Ba1 131.78(12) . 5_666 ?
Ba1 Ba1 Ba1 90.189(15) 2_656 5_666 ?
O1 Cu1 O1 180 7_666 . ?
O1 Cu1 N1 96.9(3) 7_666 . ?
O1 Cu1 N1 83.1(3) . . ?
O1 Cu1 N1 83.1(3) 7_666 7_666 ?
O1 Cu1 N1 96.9(3) . 7_666 ?
N1 Cu1 N1 180 . 7_666 ?
Ba1 O6 Ba1 91.5(2) . 2_656 ?
C5 O2 Ba1 104.1(6) . . ?
C5 O2 Ba1 134.1(6) . 2_655 ?
Ba1 O2 Ba1 118.8(3) . 2_655 ?
O2 C5 O1 123.2(10) . . ?
O2 C5 C4 120.3(9) . . ?
O1 C5 C4 116.4(9) . . ?
N2 C3 C4 120.2(9) . . ?
N2 C3 C6 116.8(8) . . ?
C4 C3 C6 122.9(9) . . ?
C5 O1 Cu1 114.9(6) . . ?
C1 N1 C4 119.2(9) . . ?
C1 N1 Cu1 128.4(8) . . ?
C4 N1 Cu1 111.5(6) . . ?
N1 C4 C3 120.8(9) . . ?
N1 C4 C5 113.1(9) . . ?
C3 C4 C5 126.1(9) . . ?
C2 N2 C3 118.0(9) . . ?
N2 C2 C1 120.0(11) . . ?
O3 C6 O4 124.3(10) . . ?
O3 C6 C3 118.1(10) . . ?
O4 C6 C3 117.5(9) . . ?
O3 C6 Ba1 62.6(6) . 6_565 ?
O4 C6 Ba1 62.8(5) . 6_565 ?
C3 C6 Ba1 166.7(6) . 6_565 ?
C6 O4 Ba1 128.3(6) . 2_655 ?
C6 O4 Ba1 94.4(6) . 6_565 ?
Ba1 O4 Ba1 107.5(2) 2_655 6_565 ?
C6 O3 Ba1 149.6(7) . 5_666 ?
C6 O3 Ba1 95.7(6) . 6_565 ?
Ba1 O3 Ba1 104.0(3) 5_666 6_565 ?
Ba1 Cl1 Ba1 87.1(2) 2_655 . ?
N1 C1 C2 121.3(11) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.455
_refine_diff_density_min         -2.502
_refine_diff_density_rms         0.392
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1039839'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Ca2 Cu N6 O22'
_chemical_formula_weight         744.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   7.7073(7)
_cell_length_b                   8.5422(8)
_cell_length_c                   10.0834(9)
_cell_angle_alpha                94.5500(10)
_cell_angle_beta                 105.3350(10)
_cell_angle_gamma                95.4270(10)
_cell_volume                     633.58(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             379
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3485
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2443
_reflns_number_gt                2183
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2443
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.5000 0.02474(15) Uani 1 2 d S . .
Ca1 Ca 0.19151(7) 0.67017(6) -0.00552(5) 0.02371(15) Uani 1 1 d . . .
O1 O 0.4793(3) 0.0280(2) 0.30513(18) 0.0264(4) Uani 1 1 d . . .
O2 O 0.3721(3) 0.1868(2) 0.14421(19) 0.0348(5) Uani 1 1 d . . .
O3 O 0.0983(2) 0.4437(2) 0.12648(19) 0.0310(5) Uani 1 1 d . . .
O4 O 0.3735(3) 0.5665(3) 0.2125(2) 0.0410(5) Uani 1 1 d . . .
O5 O 0.7898(3) 0.1907(2) 0.5650(2) 0.0342(5) Uani 1 1 d . . .
H5A H 0.8179 0.1381 0.5003 0.051 Uiso 1 1 d R . .
H5B H 0.7866 0.2884 0.5553 0.051 Uiso 1 1 d R . .
O6 O 0.1902(3) 0.7333(2) -0.2503(2) 0.0372(5) Uani 1 1 d . . .
O7 O 0.0745(3) 0.9337(3) -0.3436(2) 0.0409(5) Uani 1 1 d . . .
O8 O 0.1014(3) 0.9083(3) -0.1267(2) 0.0452(6) Uani 1 1 d . . .
O9 O 0.0631(3) 0.8108(3) 0.1492(2) 0.0425(6) Uani 1 1 d . . .
H9A H 0.0427 0.9067 0.1554 0.064 Uiso 1 1 d R . .
H9B H 0.1055 0.8157 0.2365 0.064 Uiso 1 1 d R . .
O10 O 0.4803(3) 0.8267(2) 0.0675(2) 0.0330(5) Uani 1 1 d . . .
H10A H 0.5286 0.8394 0.0018 0.050 Uiso 1 1 d R . .
H10B H 0.4900 0.8978 0.1339 0.050 Uiso 1 1 d R . .
O11 O 0.2937(4) 0.4459(3) -0.1037(3) 0.0628(8) Uani 1 1 d . . .
H11A H 0.3935 0.4592 -0.1246 0.094 Uiso 1 1 d R . .
H11B H 0.2461 0.3625 -0.0802 0.094 Uiso 1 1 d R . .
N1 N 0.3584(3) 0.1839(2) 0.4901(2) 0.0209(5) Uani 1 1 d . . .
N2 N 0.2148(3) 0.4659(3) 0.4480(2) 0.0273(5) Uani 1 1 d . . .
N3 N 0.1224(3) 0.8588(3) -0.2426(2) 0.0281(5) Uani 1 1 d . . .
C1 C 0.4011(3) 0.1481(3) 0.2614(3) 0.0222(5) Uani 1 1 d . . .
C2 C 0.3394(3) 0.2446(3) 0.3680(2) 0.0194(5) Uani 1 1 d . . .
C3 C 0.2999(4) 0.2586(3) 0.5869(3) 0.0248(6) Uani 1 1 d . . .
H3A H 0.3072 0.2164 0.6702 0.030 Uiso 1 1 calc R . .
C4 C 0.2273(4) 0.4008(3) 0.5641(3) 0.0295(6) Uani 1 1 d . . .
H4A H 0.1864 0.4515 0.6331 0.035 Uiso 1 1 calc R . .
C5 C 0.2670(3) 0.3871(3) 0.3476(3) 0.0208(5) Uani 1 1 d . . .
C6 C 0.2464(4) 0.4692(3) 0.2174(3) 0.0230(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9645(18) 2_656 ?
Cu1 O1 1.9645(18) . ?
Cu1 N1 1.990(2) . ?
Cu1 N1 1.990(2) 2_656 ?
Cu1 O5 2.538(2) . ?
Ca1 O3 2.3203(19) 2_565 ?
Ca1 O9 2.366(2) . ?
Ca1 O11 2.380(2) . ?
Ca1 O10 2.387(2) . ?
Ca1 O8 2.515(2) . ?
Ca1 O4 2.549(2) . ?
Ca1 O6 2.566(2) . ?
Ca1 O3 2.584(2) . ?
Ca1 C6 2.903(3) . ?
Ca1 N3 2.949(2) . ?
Ca1 Ca1 3.9724(11) 2_565 ?
Ca1 H11B 2.7779 . ?
O1 C1 1.288(3) . ?
O2 C1 1.221(3) . ?
O3 C6 1.248(3) . ?
O3 Ca1 2.3203(19) 2_565 ?
O4 C6 1.238(3) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O6 N3 1.242(3) . ?
O7 N3 1.237(3) . ?
O8 N3 1.267(3) . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8499 . ?
N1 C3 1.324(3) . ?
N1 C2 1.351(3) . ?
N2 C4 1.321(4) . ?
N2 C5 1.341(3) . ?
C1 C2 1.505(3) . ?
C2 C5 1.394(3) . ?
C3 C4 1.394(4) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.516(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180 2_656 . ?
O1 Cu1 N1 96.91(8) 2_656 . ?
O1 Cu1 N1 83.09(8) . . ?
O1 Cu1 N1 83.09(8) 2_656 2_656 ?
O1 Cu1 N1 96.91(8) . 2_656 ?
N1 Cu1 N1 180 . 2_656 ?
O1 Cu1 O5 91.70(7) 2_656 . ?
O1 Cu1 O5 88.30(7) . . ?
N1 Cu1 O5 89.18(8) . . ?
N1 Cu1 O5 90.82(8) 2_656 . ?
O3 Ca1 O9 88.53(8) 2_565 . ?
O3 Ca1 O11 85.98(9) 2_565 . ?
O9 Ca1 O11 156.00(9) . . ?
O3 Ca1 O10 164.78(7) 2_565 . ?
O9 Ca1 O10 95.46(8) . . ?
O11 Ca1 O10 95.93(9) . . ?
O3 Ca1 O8 84.24(8) 2_565 . ?
O9 Ca1 O8 77.14(7) . . ?
O11 Ca1 O8 125.34(8) . . ?
O10 Ca1 O8 82.35(8) . . ?
O3 Ca1 O4 122.48(7) 2_565 . ?
O9 Ca1 O4 83.98(8) . . ?
O11 Ca1 O4 79.39(8) . . ?
O10 Ca1 O4 72.63(7) . . ?
O8 Ca1 O4 146.94(8) . . ?
O3 Ca1 O6 80.12(7) 2_565 . ?
O9 Ca1 O6 126.54(7) . . ?
O11 Ca1 O6 75.39(8) . . ?
O10 Ca1 O6 85.74(7) . . ?
O8 Ca1 O6 49.96(7) . . ?
O4 Ca1 O6 144.68(7) . . ?
O3 Ca1 O3 71.95(7) 2_565 . ?
O9 Ca1 O3 79.43(7) . . ?
O11 Ca1 O3 76.65(8) . . ?
O10 Ca1 O3 123.21(7) . . ?
O8 Ca1 O3 146.82(7) . . ?
O4 Ca1 O3 50.59(6) . . ?
O6 Ca1 O3 141.47(7) . . ?
O3 Ca1 C6 97.40(7) 2_565 . ?
O9 Ca1 C6 79.69(7) . . ?
O11 Ca1 C6 77.89(8) . . ?
O10 Ca1 C6 97.76(7) . . ?
O8 Ca1 C6 156.72(7) . . ?
O4 Ca1 C6 25.19(7) . . ?
O6 Ca1 C6 153.28(7) . . ?
O3 Ca1 C6 25.46(6) . . ?
O3 Ca1 N3 79.76(7) 2_565 . ?
O9 Ca1 N3 101.85(7) . . ?
O11 Ca1 N3 100.12(8) . . ?
O10 Ca1 N3 85.04(7) . . ?
O8 Ca1 N3 25.25(6) . . ?
O4 Ca1 N3 157.42(7) . . ?
O6 Ca1 N3 24.81(6) . . ?
O3 Ca1 N3 151.66(6) . . ?
C6 Ca1 N3 176.69(7) . . ?
O3 Ca1 Ca1 38.21(5) 2_565 2_565 ?
O9 Ca1 Ca1 82.28(6) . 2_565 ?
O11 Ca1 Ca1 78.98(8) . 2_565 ?
O10 Ca1 Ca1 156.92(5) . 2_565 ?
O8 Ca1 Ca1 119.08(6) . 2_565 ?
O4 Ca1 Ca1 84.30(5) . 2_565 ?
O6 Ca1 Ca1 114.12(5) . 2_565 ?
O3 Ca1 Ca1 33.73(4) . 2_565 ?
C6 Ca1 Ca1 59.19(5) . 2_565 ?
N3 Ca1 Ca1 117.95(5) . 2_565 ?
O3 Ca1 H11B 77.5 2_565 . ?
O9 Ca1 H11B 139.7 . . ?
O11 Ca1 H11B 16.8 . . ?
O10 Ca1 H11B 107.9 . . ?
O8 Ca1 H11B 137.0 . . ?
O4 Ca1 H11B 72.9 . . ?
O6 Ca1 H11B 88.4 . . ?
O3 Ca1 H11B 60.4 . . ?
C6 Ca1 H11B 65.3 . . ?
N3 Ca1 H11B 112.2 . . ?
Ca1 Ca1 H11B 63.4 2_565 . ?
C1 O1 Cu1 115.11(16) . . ?
C6 O3 Ca1 160.28(18) . 2_565 ?
C6 O3 Ca1 91.66(15) . . ?
Ca1 O3 Ca1 108.05(7) 2_565 . ?
C6 O4 Ca1 93.62(16) . . ?
Cu1 O5 H5A 85.8 . . ?
Cu1 O5 H5B 120.7 . . ?
H5A O5 H5B 114.0 . . ?
N3 O6 Ca1 95.15(15) . . ?
N3 O8 Ca1 96.90(15) . . ?
Ca1 O9 H9A 130.5 . . ?
Ca1 O9 H9B 122.3 . . ?
H9A O9 H9B 91.0 . . ?
Ca1 O10 H10A 113.2 . . ?
Ca1 O10 H10B 113.8 . . ?
H10A O10 H10B 123.4 . . ?
Ca1 O11 H11A 118.0 . . ?
Ca1 O11 H11B 109.2 . . ?
H11A O11 H11B 127.5 . . ?
C3 N1 C2 118.7(2) . . ?
C3 N1 Cu1 129.72(17) . . ?
C2 N1 Cu1 111.18(16) . . ?
C4 N2 C5 117.8(2) . . ?
O7 N3 O6 122.2(2) . . ?
O7 N3 O8 120.2(2) . . ?
O6 N3 O8 117.6(2) . . ?
O7 N3 Ca1 173.37(19) . . ?
O6 N3 Ca1 60.04(13) . . ?
O8 N3 Ca1 57.85(13) . . ?
O2 C1 O1 126.2(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 C2 114.6(2) . . ?
N1 C2 C5 120.3(2) . . ?
N1 C2 C1 115.3(2) . . ?
C5 C2 C1 124.5(2) . . ?
N1 C3 C4 120.0(2) . . ?
N1 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
N2 C4 C3 122.3(2) . . ?
N2 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
N2 C5 C2 120.8(2) . . ?
N2 C5 C6 114.4(2) . . ?
C2 C5 C6 124.8(2) . . ?
O4 C6 O3 123.9(2) . . ?
O4 C6 C5 117.6(2) . . ?
O3 C6 C5 118.3(2) . . ?
O4 C6 Ca1 61.20(14) . . ?
O3 C6 Ca1 62.88(13) . . ?
C5 C6 Ca1 170.46(17) . . ?

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
O1 Cu1 O1 C1 -121(100) 2_656 . . . ?
N1 Cu1 O1 C1 4.04(18) . . . . ?
N1 Cu1 O1 C1 -175.96(18) 2_656 . . . ?
O5 Cu1 O1 C1 -85.34(18) . . . . ?
O3 Ca1 O3 C6 179.9(2) 2_565 . . . ?
O9 Ca1 O3 C6 -88.18(16) . . . . ?
O11 Ca1 O3 C6 89.82(17) . . . . ?
O10 Ca1 O3 C6 1.44(18) . . . . ?
O8 Ca1 O3 C6 -133.83(17) . . . . ?
O4 Ca1 O3 C6 2.69(15) . . . . ?
O6 Ca1 O3 C6 134.26(16) . . . . ?
N3 Ca1 O3 C6 176.41(16) . . . . ?
Ca1 Ca1 O3 C6 179.9(2) 2_565 . . . ?
O3 Ca1 O3 Ca1 0.0 2_565 . . 2_565 ?
O9 Ca1 O3 Ca1 91.91(9) . . . 2_565 ?
O11 Ca1 O3 Ca1 -90.08(10) . . . 2_565 ?
O10 Ca1 O3 Ca1 -178.46(7) . . . 2_565 ?
O8 Ca1 O3 Ca1 46.26(16) . . . 2_565 ?
O4 Ca1 O3 Ca1 -177.22(12) . . . 2_565 ?
O6 Ca1 O3 Ca1 -45.64(14) . . . 2_565 ?
C6 Ca1 O3 Ca1 -179.9(2) . . . 2_565 ?
N3 Ca1 O3 Ca1 -3.49(18) . . . 2_565 ?
O3 Ca1 O4 C6 -5.9(2) 2_565 . . . ?
O9 Ca1 O4 C6 78.54(18) . . . . ?
O11 Ca1 O4 C6 -84.09(18) . . . . ?
O10 Ca1 O4 C6 176.19(18) . . . . ?
O8 Ca1 O4 C6 133.63(18) . . . . ?
O6 Ca1 O4 C6 -128.99(17) . . . . ?
O3 Ca1 O4 C6 -2.72(15) . . . . ?
N3 Ca1 O4 C6 -174.95(17) . . . . ?
Ca1 Ca1 O4 C6 -4.27(16) 2_565 . . . ?
O3 Ca1 O6 N3 86.95(16) 2_565 . . . ?
O9 Ca1 O6 N3 6.3(2) . . . . ?
O11 Ca1 O6 N3 175.34(18) . . . . ?
O10 Ca1 O6 N3 -87.39(16) . . . . ?
O8 Ca1 O6 N3 -3.82(15) . . . . ?
O4 Ca1 O6 N3 -138.86(16) . . . . ?
O3 Ca1 O6 N3 130.59(15) . . . . ?
C6 Ca1 O6 N3 173.79(16) . . . . ?
Ca1 Ca1 O6 N3 104.80(15) 2_565 . . . ?
O3 Ca1 O8 N3 -78.16(17) 2_565 . . . ?
O9 Ca1 O8 N3 -167.96(19) . . . . ?
O11 Ca1 O8 N3 2.8(2) . . . . ?
O10 Ca1 O8 N3 94.62(17) . . . . ?
O4 Ca1 O8 N3 135.26(17) . . . . ?
O6 Ca1 O8 N3 3.76(15) . . . . ?
O3 Ca1 O8 N3 -121.82(17) . . . . ?
C6 Ca1 O8 N3 -173.52(17) . . . . ?
Ca1 Ca1 O8 N3 -94.49(17) 2_565 . . . ?
O1 Cu1 N1 C3 -0.2(2) 2_656 . . . ?
O1 Cu1 N1 C3 179.8(2) . . . . ?
N1 Cu1 N1 C3 5(100) 2_656 . . . ?
O5 Cu1 N1 C3 -91.8(2) . . . . ?
O1 Cu1 N1 C2 172.78(17) 2_656 . . . ?
O1 Cu1 N1 C2 -7.22(17) . . . . ?
N1 Cu1 N1 C2 178(100) 2_656 . . . ?
O5 Cu1 N1 C2 81.17(17) . . . . ?
Ca1 O6 N3 O7 -172.7(2) . . . . ?
Ca1 O6 N3 O8 6.6(3) . . . . ?
Ca1 O8 N3 O7 172.6(2) . . . . ?
Ca1 O8 N3 O6 -6.7(3) . . . . ?
O3 Ca1 N3 O7 23.0(17) 2_565 . . . ?
O9 Ca1 N3 O7 -63.3(17) . . . . ?
O11 Ca1 N3 O7 107.0(17) . . . . ?
O10 Ca1 N3 O7 -157.8(17) . . . . ?
O8 Ca1 N3 O7 -75.3(17) . . . . ?
O4 Ca1 N3 O7 -166.3(16) . . . . ?
O6 Ca1 N3 O7 111.6(17) . . . . ?
O3 Ca1 N3 O7 26.4(17) . . . . ?
C6 Ca1 N3 O7 54(2) . . . . ?
Ca1 Ca1 N3 O7 24.2(17) 2_565 . . . ?
O3 Ca1 N3 O6 -88.57(16) 2_565 . . . ?
O9 Ca1 N3 O6 -174.87(16) . . . . ?
O11 Ca1 N3 O6 -4.58(18) . . . . ?
O10 Ca1 N3 O6 90.58(16) . . . . ?
O8 Ca1 N3 O6 173.1(3) . . . . ?
O4 Ca1 N3 O6 82.1(2) . . . . ?
O3 Ca1 N3 O6 -85.2(2) . . . . ?
C6 Ca1 N3 O6 -57.4(13) . . . . ?
Ca1 Ca1 N3 O6 -87.39(16) 2_565 . . . ?
O3 Ca1 N3 O8 98.29(18) 2_565 . . . ?
O9 Ca1 N3 O8 11.99(19) . . . . ?
O11 Ca1 N3 O8 -177.72(18) . . . . ?
O10 Ca1 N3 O8 -82.56(18) . . . . ?
O4 Ca1 N3 O8 -91.0(3) . . . . ?
O6 Ca1 N3 O8 -173.1(3) . . . . ?
O3 Ca1 N3 O8 101.7(2) . . . . ?
C6 Ca1 N3 O8 129.4(12) . . . . ?
Ca1 Ca1 N3 O8 99.47(17) 2_565 . . . ?
Cu1 O1 C1 O2 -179.2(2) . . . . ?
Cu1 O1 C1 C2 -0.2(3) . . . . ?
C3 N1 C2 C5 2.9(4) . . . . ?
Cu1 N1 C2 C5 -170.96(18) . . . . ?
C3 N1 C2 C1 -177.1(2) . . . . ?
Cu1 N1 C2 C1 9.1(3) . . . . ?
O2 C1 C2 N1 172.9(2) . . . . ?
O1 C1 C2 N1 -6.2(3) . . . . ?
O2 C1 C2 C5 -7.1(4) . . . . ?
O1 C1 C2 C5 173.9(2) . . . . ?
C2 N1 C3 C4 -2.7(4) . . . . ?
Cu1 N1 C3 C4 169.8(2) . . . . ?
C5 N2 C4 C3 3.0(4) . . . . ?
N1 C3 C4 N2 -0.3(4) . . . . ?
C4 N2 C5 C2 -2.8(4) . . . . ?
C4 N2 C5 C6 179.4(2) . . . . ?
N1 C2 C5 N2 -0.1(4) . . . . ?
C1 C2 C5 N2 179.8(2) . . . . ?
N1 C2 C5 C6 177.5(2) . . . . ?
C1 C2 C5 C6 -2.5(4) . . . . ?
Ca1 O4 C6 O3 5.2(3) . . . . ?
Ca1 O4 C6 C5 -169.27(19) . . . . ?
Ca1 O3 C6 O4 174.6(4) 2_565 . . . ?
Ca1 O3 C6 O4 -5.2(3) . . . . ?
Ca1 O3 C6 C5 -11.0(7) 2_565 . . . ?
Ca1 O3 C6 C5 169.3(2) . . . . ?
Ca1 O3 C6 Ca1 179.7(6) 2_565 . . . ?
N2 C5 C6 O4 87.0(3) . . . . ?
C2 C5 C6 O4 -90.7(3) . . . . ?
N2 C5 C6 O3 -87.8(3) . . . . ?
C2 C5 C6 O3 94.5(3) . . . . ?
N2 C5 C6 Ca1 7.1(12) . . . . ?
C2 C5 C6 Ca1 -170.7(9) . . . . ?
O3 Ca1 C6 O4 175.02(17) 2_565 . . . ?
O9 Ca1 C6 O4 -97.84(18) . . . . ?
O11 Ca1 C6 O4 90.78(19) . . . . ?
O10 Ca1 C6 O4 -3.67(18) . . . . ?
O8 Ca1 C6 O4 -92.3(3) . . . . ?
O6 Ca1 C6 O4 92.3(2) . . . . ?
O3 Ca1 C6 O4 175.1(3) . . . . ?
N3 Ca1 C6 O4 144.1(12) . . . . ?
Ca1 Ca1 C6 O4 175.05(19) 2_565 . . . ?
O3 Ca1 C6 O3 -0.09(19) 2_565 . . . ?
O9 Ca1 C6 O3 87.05(16) . . . . ?
O11 Ca1 C6 O3 -84.34(17) . . . . ?
O10 Ca1 C6 O3 -178.78(15) . . . . ?
O8 Ca1 C6 O3 92.6(2) . . . . ?
O4 Ca1 C6 O3 -175.1(3) . . . . ?
O6 Ca1 C6 O3 -82.8(2) . . . . ?
N3 Ca1 C6 O3 -31.0(13) . . . . ?
Ca1 Ca1 C6 O3 -0.06(13) 2_565 . . . ?
O3 Ca1 C6 C5 -99.9(11) 2_565 . . . ?
O9 Ca1 C6 C5 -12.8(11) . . . . ?
O11 Ca1 C6 C5 175.8(11) . . . . ?
O10 Ca1 C6 C5 81.4(11) . . . . ?
O8 Ca1 C6 C5 -7.3(12) . . . . ?
O4 Ca1 C6 C5 85.0(11) . . . . ?
O6 Ca1 C6 C5 177.4(10) . . . . ?
O3 Ca1 C6 C5 -99.8(11) . . . . ?
N3 Ca1 C6 C5 -130.8(12) . . . . ?
Ca1 Ca1 C6 C5 -99.9(11) 2_565 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O7 0.85 2.05 2.878(3) 164.9 2_665
O5 H5B N2 0.85 2.10 2.949(3) 174.5 2_666
O9 H9A O8 0.85 2.01 2.816(3) 157.4 2_575
O9 H9B O5 0.85 1.96 2.805(3) 175.0 2_666
O10 H10A O2 0.85 1.84 2.671(3) 165.8 2_665
O10 H10B O1 0.85 2.00 2.839(3) 167.1 1_565
O11 H11A O4 0.85 2.22 3.052(4) 164.9 2_665

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1039840'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cu N6 O24 Sr2'
_chemical_formula_weight         875.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   14.3621(13)
_cell_length_b                   6.9800(6)
_cell_length_c                   15.7788(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1210(10)
_cell_angle_gamma                90.00
_cell_volume                     1443.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             870
_exptl_absorpt_coefficient_mu    4.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7384
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2734
_reflns_number_gt                2283
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0480P)²+0.0850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2734
_refine_ls_number_parameters     235
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.53011(2) 0.40039(4) 0.14318(2) 0.02663(12) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 0.0000 0.03721(18) Uani 1 2 d S . .
O1 O 0.08552(18) 0.3399(3) -0.03887(18) 0.0368(6) Uani 1 1 d . . .
O2 O 0.2172(2) 0.3608(4) -0.07760(19) 0.0421(7) Uani 1 1 d . . .
O3 O 0.31239(19) 0.7518(4) -0.12333(16) 0.0397(6) Uani 1 1 d . . .
O4 O 0.41175(17) 0.5995(3) 0.00575(17) 0.0352(6) Uani 1 1 d . . .
O5 O 0.3417(2) 0.3619(4) 0.1517(2) 0.0537(8) Uani 1 1 d . . .
O6 O 0.4409(2) 0.5715(5) 0.2418(2) 0.0651(9) Uani 1 1 d . . .
O7 O 0.2857(2) 0.5575(5) 0.2261(2) 0.0567(8) Uani 1 1 d . . .
O8 O 0.6150(2) 0.7443(4) 0.1636(2) 0.0476(7) Uani 1 1 d D . .
H8A H 0.6769(8) 0.755(6) 0.194(3) 0.071 Uiso 1 1 d D . .
H8B H 0.580(2) 0.820(6) 0.179(3) 0.071 Uiso 1 1 d D . .
O9 O 0.6785(2) 0.4380(4) 0.30399(18) 0.0554(8) Uani 1 1 d D . .
H9A H 0.686(4) 0.366(5) 0.347(2) 0.083 Uiso 1 1 d D . .
H9B H 0.713(3) 0.537(4) 0.318(3) 0.083 Uiso 1 1 d D . .
O10 O 0.5349(3) 0.0775(4) 0.2299(2) 0.0581(8) Uani 1 1 d D . .
H10A H 0.586(2) 0.083(7) 0.278(2) 0.087 Uiso 1 1 d D . .
H10B H 0.4894(19) 0.007(3) 0.229(3) 0.087 Uiso 1 1 d D . .
O11 O 0.43681(19) 0.1338(4) 0.02181(17) 0.0380(6) Uani 1 1 d D . .
H11A H 0.395(2) 0.075(5) 0.035(2) 0.057 Uiso 1 1 d D . .
H11B H 0.415(3) 0.183(6) -0.0297(15) 0.057 Uiso 1 1 d D . .
O12 O 0.0832(2) 0.4147(4) 0.1718(2) 0.0571(8) Uani 1 1 d D . .
H12A H 0.1396(18) 0.465(6) 0.192(3) 0.086 Uiso 1 1 d D . .
H12B H 0.082(3) 0.302(2) 0.185(3) 0.086 Uiso 1 1 d D . .
N1 N 0.1102(2) 0.6906(4) 0.02490(18) 0.0277(6) Uani 1 1 d . . .
N2 N 0.2730(2) 0.9163(4) 0.0396(2) 0.0300(6) Uani 1 1 d . . .
N3 N 0.3547(2) 0.4966(5) 0.2063(2) 0.0387(7) Uani 1 1 d . . .
C1 C 0.3333(2) 0.6901(5) -0.0425(2) 0.0283(7) Uani 1 1 d . . .
C2 C 0.2586(2) 0.7427(5) -0.0002(2) 0.0265(7) Uani 1 1 d . . .
C3 C 0.1789(2) 0.6276(4) -0.0058(2) 0.0246(7) Uani 1 1 d . . .
C4 C 0.1611(2) 0.4260(5) -0.0443(2) 0.0285(7) Uani 1 1 d . . .
C5 C 0.2065(3) 0.9738(5) 0.0728(2) 0.0320(8) Uani 1 1 d . . .
H5A H 0.2165 1.0914 0.1030 0.038 Uiso 1 1 calc R . .
C6 C 0.1230(3) 0.8645(5) 0.0640(2) 0.0307(8) Uani 1 1 d . . .
H6A H 0.0757 0.9115 0.0850 0.037 Uiso 1 1 calc R . .


_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 O4 2.552(2) . ?
Sr1 O9 2.575(3) . ?
Sr1 O11 2.613(2) . ?
Sr1 O10 2.623(3) . ?
Sr1 O3 2.631(2) 3_665 ?
Sr1 O8 2.651(3) . ?
Sr1 O6 2.669(3) . ?
Sr1 O5 2.776(3) . ?
Sr1 O4 2.797(2) 3_665 ?
Sr1 C1 3.053(3) 3_665 ?
Sr1 N3 3.137(3) . ?
Sr1 H10A 2.95(4) . ?
Sr1 H11B 2.97(4) . ?
Cu1 O1 1.936(2) . ?
Cu1 O1 1.936(2) 3_565 ?
Cu1 N1 1.981(3) . ?
Cu1 N1 1.981(3) 3_565 ?
Cu1 O12 2.546(3) . ?
O1 C4 1.273(4) . ?
O2 C4 1.217(4) . ?
O3 C1 1.261(4) . ?
O3 Sr1 2.631(2) 3_665 ?
O4 C1 1.244(4) . ?
O4 Sr1 2.797(2) 3_665 ?
O5 N3 1.237(4) . ?
O6 N3 1.245(4) . ?
O7 N3 1.230(4) . ?
O8 H8A 0.825(10) . ?
O8 H8B 0.832(10) . ?
O9 H9A 0.821(10) . ?
O9 H9B 0.825(10) . ?
O10 H10A 0.817(10) . ?
O10 H10B 0.818(10) . ?
O11 H11A 0.815(10) . ?
O11 H11B 0.817(10) . ?
O12 H12A 0.817(10) . ?
O12 H12B 0.819(10) . ?
N1 C3 1.338(4) . ?
N1 C6 1.340(4) . ?
N2 C5 1.325(4) . ?
N2 C2 1.341(4) . ?
C1 C2 1.522(4) . ?
C1 Sr1 3.053(3) 3_665 ?
C2 C3 1.372(4) . ?
C3 C4 1.512(4) . ?
C5 C6 1.379(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?

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
O4 Sr1 O9 141.05(9) . . ?
O4 Sr1 O11 78.53(8) . . ?
O9 Sr1 O11 139.89(9) . . ?
O4 Sr1 O10 141.05(9) . . ?
O9 Sr1 O10 74.86(10) . . ?
O11 Sr1 O10 70.52(9) . . ?
O4 Sr1 O3 115.17(7) . 3_665 ?
O9 Sr1 O3 75.69(10) . 3_665 ?
O11 Sr1 O3 80.43(8) . 3_665 ?
O10 Sr1 O3 82.80(10) . 3_665 ?
O4 Sr1 O8 73.95(8) . . ?
O9 Sr1 O8 68.52(9) . . ?
O11 Sr1 O8 143.74(8) . . ?
O10 Sr1 O8 143.31(10) . . ?
O3 Sr1 O8 90.29(9) 3_665 . ?
O4 Sr1 O6 86.56(10) . . ?
O9 Sr1 O6 77.35(11) . . ?
O11 Sr1 O6 121.42(9) . . ?
O10 Sr1 O6 89.81(11) . . ?
O3 Sr1 O6 153.03(9) 3_665 . ?
O8 Sr1 O6 80.24(10) . . ?
O4 Sr1 O5 76.69(8) . . ?
O9 Sr1 O5 113.12(10) . . ?
O11 Sr1 O5 75.44(8) . . ?
O10 Sr1 O5 73.15(10) . . ?
O3 Sr1 O5 150.35(8) 3_665 . ?
O8 Sr1 O5 119.36(9) . . ?
O6 Sr1 O5 45.99(9) . . ?
O4 Sr1 O4 67.04(8) . 3_665 ?
O9 Sr1 O4 114.64(9) . 3_665 ?
O11 Sr1 O4 67.92(7) . 3_665 ?
O10 Sr1 O4 119.02(9) . 3_665 ?
O3 Sr1 O4 48.21(7) 3_665 3_665 ?
O8 Sr1 O4 79.73(8) . 3_665 ?
O6 Sr1 O4 150.39(9) . 3_665 ?
O5 Sr1 O4 132.23(8) . 3_665 ?
O4 Sr1 C1 90.98(9) . 3_665 ?
O9 Sr1 C1 94.87(10) . 3_665 ?
O11 Sr1 C1 73.59(8) . 3_665 ?
O10 Sr1 C1 102.02(10) . 3_665 ?
O3 Sr1 C1 24.20(8) 3_665 3_665 ?
O8 Sr1 C1 83.64(9) . 3_665 ?
O6 Sr1 C1 163.75(9) . 3_665 ?
O5 Sr1 C1 148.38(9) . 3_665 ?
O4 Sr1 C1 24.05(8) 3_665 3_665 ?
O4 Sr1 N3 79.09(8) . . ?
O9 Sr1 N3 96.53(10) . . ?
O11 Sr1 N3 98.47(8) . . ?
O10 Sr1 N3 82.63(10) . . ?
O3 Sr1 N3 164.87(8) 3_665 . ?
O8 Sr1 N3 99.00(9) . . ?
O6 Sr1 N3 23.01(8) . . ?
O5 Sr1 N3 23.13(8) . . ?
O4 Sr1 N3 145.19(8) 3_665 . ?
C1 Sr1 N3 168.48(8) 3_665 . ?
O4 Sr1 Sr1 35.26(5) . 3_665 ?
O9 Sr1 Sr1 134.93(7) . 3_665 ?
O11 Sr1 Sr1 69.55(6) . 3_665 ?
O10 Sr1 Sr1 138.50(7) . 3_665 ?
O3 Sr1 Sr1 79.95(5) 3_665 3_665 ?
O8 Sr1 Sr1 74.34(6) . 3_665 ?
O6 Sr1 Sr1 120.71(8) . 3_665 ?
O5 Sr1 Sr1 106.84(7) . 3_665 ?
O4 Sr1 Sr1 31.78(5) 3_665 3_665 ?
C1 Sr1 Sr1 55.75(6) 3_665 3_665 ?
N3 Sr1 Sr1 113.98(6) . 3_665 ?
O4 Sr1 H10A 156.0(5) . . ?
O9 Sr1 H10A 59.5(5) . . ?
O11 Sr1 H10A 84.4(7) . . ?
O10 Sr1 H10A 15.5(5) . . ?
O3 Sr1 H10A 77.9(10) 3_665 . ?
O8 Sr1 H10A 128.0(5) . . ?
O6 Sr1 H10A 88.1(11) . . ?
O5 Sr1 H10A 82.8(8) . . ?
O4 Sr1 H10A 121.5(11) 3_665 . ?
C1 Sr1 H10A 100.3(10) 3_665 . ?
N3 Sr1 H10A 86.9(10) . . ?
Sr1 Sr1 H10A 148.2(10) 3_665 . ?
O4 Sr1 H11B 64.5(6) . . ?
O9 Sr1 H11B 152.2(7) . . ?
O11 Sr1 H11B 15.2(5) . . ?
O10 Sr1 H11B 85.7(5) . . ?
O3 Sr1 H11B 82.4(8) 3_665 . ?
O8 Sr1 H11B 129.2(4) . . ?
O6 Sr1 H11B 123.1(7) . . ?
O5 Sr1 H11B 78.9(7) . . ?
O4 Sr1 H11B 58.2(6) 3_665 . ?
C1 Sr1 H11B 69.6(7) 3_665 . ?
N3 Sr1 H11B 100.6(7) . . ?
Sr1 Sr1 H11B 54.8(4) 3_665 . ?
H10A Sr1 H11B 99.5(9) . . ?
O1 Cu1 O1 180 . 3_565 ?
O1 Cu1 N1 83.76(10) . . ?
O1 Cu1 N1 96.24(10) 3_565 . ?
O1 Cu1 N1 96.24(10) . 3_565 ?
O1 Cu1 N1 83.76(10) 3_565 3_565 ?
N1 Cu1 N1 180 . 3_565 ?
O1 Cu1 O12 96.88(11) . . ?
O1 Cu1 O12 83.12(11) 3_565 . ?
N1 Cu1 O12 87.50(10) . . ?
N1 Cu1 O12 92.50(10) 3_565 . ?
C4 O1 Cu1 114.7(2) . . ?
C1 O3 Sr1 97.01(19) . 3_665 ?
C1 O4 Sr1 156.8(2) . . ?
C1 O4 Sr1 89.6(2) . 3_665 ?
Sr1 O4 Sr1 112.96(8) . 3_665 ?
N3 O5 Sr1 95.0(2) . . ?
N3 O6 Sr1 100.1(2) . . ?
Sr1 O8 H8A 119(3) . . ?
Sr1 O8 H8B 108(3) . . ?
H8A O8 H8B 113.7(19) . . ?
Sr1 O9 H9A 122(3) . . ?
Sr1 O9 H9B 121(3) . . ?
H9A O9 H9B 115.1(19) . . ?
Sr1 O10 H10A 106(3) . . ?
Sr1 O10 H10B 132(3) . . ?
H10A O10 H10B 116(2) . . ?
Sr1 O11 H11A 112(3) . . ?
Sr1 O11 H11B 108(3) . . ?
H11A O11 H11B 115.8(19) . . ?
Cu1 O12 H12A 106(4) . . ?
Cu1 O12 H12B 116(4) . . ?
H12A O12 H12B 116(2) . . ?
C3 N1 C6 118.8(3) . . ?
C3 N1 Cu1 110.8(2) . . ?
C6 N1 Cu1 130.4(2) . . ?
C5 N2 C2 117.4(3) . . ?
O7 N3 O5 122.1(3) . . ?
O7 N3 O6 119.8(3) . . ?
O5 N3 O6 118.1(3) . . ?
O7 N3 Sr1 171.6(3) . . ?
O5 N3 Sr1 61.83(18) . . ?
O6 N3 Sr1 56.90(18) . . ?
O4 C1 O3 125.0(3) . . ?
O4 C1 C2 118.6(3) . . ?
O3 C1 C2 116.3(3) . . ?
O4 C1 Sr1 66.35(18) . 3_665 ?
O3 C1 Sr1 58.79(17) . 3_665 ?
C2 C1 Sr1 175.0(2) . 3_665 ?
N2 C2 C3 121.6(3) . . ?
N2 C2 C1 115.0(3) . . ?
C3 C2 C1 123.3(3) . . ?
N1 C3 C2 120.2(3) . . ?
N1 C3 C4 115.0(3) . . ?
C2 C3 C4 124.8(3) . . ?
O2 C4 O1 125.8(3) . . ?
O2 C4 C3 119.2(3) . . ?
O1 C4 C3 114.9(3) . . ?
N2 C5 C6 122.0(3) . . ?
N2 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
N1 C6 C5 119.8(3) . . ?
N1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1039841'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Ca2 N6 Ni O24'
_chemical_formula_weight         775.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   6.6503(9)
_cell_length_b                   7.9533(11)
_cell_length_c                   13.656(2)
_cell_angle_alpha                78.411(2)
_cell_angle_beta                 84.660(2)
_cell_angle_gamma                77.080(2)
_cell_volume                     688.78(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             398
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3674
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2571
_reflns_number_gt                2243
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2571
_refine_ls_number_parameters     235
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.64476(8) 0.83893(7) 0.40980(4) 0.02185(16) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 1.0000 0.02506(16) Uani 1 2 d S . .
O1 O 0.3797(3) 0.4934(3) 0.86839(14) 0.0301(5) Uani 1 1 d . . .
O2 O 0.4139(3) 0.5852(3) 0.70377(15) 0.0361(5) Uani 1 1 d . . .
O3 O 0.8081(3) 0.6459(3) 0.57062(15) 0.0375(5) Uani 1 1 d . . .
O4 O 0.5948(3) 0.8950(2) 0.58311(14) 0.0287(5) Uani 1 1 d . . .
O5 O 0.4516(3) 0.8418(3) 0.26267(17) 0.0382(5) Uani 1 1 d . . .
O6 O 0.5166(4) 0.9645(3) 0.11052(17) 0.0515(7) Uani 1 1 d . . .
O7 O 0.6996(4) 0.9774(3) 0.23044(17) 0.0427(6) Uani 1 1 d . . .
O8 O 0.3623(5) 0.6915(4) 0.4774(2) 0.0612(8) Uani 1 1 d D . .
H8A H 0.338(9) 0.637(5) 0.436(2) 0.092 Uiso 1 1 d D . .
H8B H 0.381(8) 0.634(5) 0.5340(14) 0.092 Uiso 1 1 d D . .
O9 O 0.8415(4) 0.5916(3) 0.3502(2) 0.0457(6) Uani 1 1 d D . .
H9A H 0.947(4) 0.538(4) 0.378(3) 0.068 Uiso 1 1 d D . .
H9B H 0.769(5) 0.532(4) 0.334(3) 0.068 Uiso 1 1 d D . .
O10 O 0.9483(4) 0.9488(4) 0.40609(18) 0.0499(7) Uani 1 1 d D . .
H10A H 1.042(5) 0.915(5) 0.445(2) 0.075 Uiso 1 1 d D . .
H10B H 0.968(6) 1.025(4) 0.358(2) 0.075 Uiso 1 1 d D . .
O11 O 0.7007(4) 0.2566(3) 0.99772(17) 0.0369(5) Uani 1 1 d D . .
H11A H 0.756(6) 0.255(5) 0.9418(14) 0.055 Uiso 1 1 d D . .
H11B H 0.645(6) 0.174(3) 1.021(2) 0.055 Uiso 1 1 d D . .
O12 O 0.8719(5) 0.2507(5) 0.8155(2) 0.0672(8) Uani 1 1 d D . .
H12A H 0.814(6) 0.203(7) 0.781(3) 0.101 Uiso 1 1 d D . .
H12B H 0.990(4) 0.263(7) 0.795(4) 0.101 Uiso 1 1 d D . .
N1 N 0.5562(4) 0.9282(3) 0.19887(18) 0.0316(6) Uani 1 1 d . . .
N2 N 0.6939(4) 0.6248(3) 0.90220(17) 0.0250(5) Uani 1 1 d . . .
N3 N 0.9102(4) 0.8016(3) 0.74815(18) 0.0278(5) Uani 1 1 d . . .
C1 C 0.8481(4) 0.6927(4) 0.9207(2) 0.0296(6) Uani 1 1 d . . .
H1A H 0.8838 0.6807 0.9864 0.036 Uiso 1 1 calc R . .
C2 C 0.9564(5) 0.7809(4) 0.8436(2) 0.0319(7) Uani 1 1 d . . .
H2A H 1.0641 0.8271 0.8585 0.038 Uiso 1 1 calc R . .
C3 C 0.6451(4) 0.6434(3) 0.80659(19) 0.0223(6) Uani 1 1 d . . .
C4 C 0.7566(4) 0.7311(3) 0.7298(2) 0.0221(6) Uani 1 1 d . . .
C5 C 0.4643(4) 0.5676(4) 0.7910(2) 0.0255(6) Uani 1 1 d . . .
C6 C 0.7144(4) 0.7560(4) 0.6209(2) 0.0253(6) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Ca1 O9 2.354(2) . ?
Ca1 O4 2.3605(19) 2_676 ?
Ca1 O10 2.365(2) . ?
Ca1 O8 2.446(3) . ?
Ca1 O4 2.474(2) . ?
Ca1 O5 2.477(2) . ?
Ca1 O7 2.505(2) . ?
Ca1 O3 2.589(2) . ?
Ca1 C6 2.882(3) . ?
Ca1 N1 2.908(3) . ?
Ca1 H9B 2.77(3) . ?
Ni1 N2 2.037(2) . ?
Ni1 N2 2.037(2) 2_667 ?
Ni1 O1 2.049(2) 2_667 ?
Ni1 O1 2.049(2) . ?
Ni1 O11 2.095(2) 2_667 ?
Ni1 O11 2.095(2) . ?
O1 C5 1.252(3) . ?
O2 C5 1.240(4) . ?
O3 C6 1.243(3) . ?
O4 C6 1.255(3) . ?
O4 Ca1 2.3605(19) 2_676 ?
O5 N1 1.255(3) . ?
O6 N1 1.222(3) . ?
O7 N1 1.249(3) . ?
O8 H8A 0.823(10) . ?
O8 H8B 0.822(10) . ?
O9 H9A 0.815(10) . ?
O9 H9B 0.820(10) . ?
O10 H10A 0.818(10) . ?
O10 H10B 0.822(10) . ?
O11 H11A 0.817(10) . ?
O11 H11B 0.819(10) . ?
O12 H12A 0.825(10) . ?
O12 H12B 0.827(10) . ?
N2 C1 1.325(4) . ?
N2 C3 1.346(3) . ?
N3 C4 1.335(4) . ?
N3 C2 1.337(4) . ?
C1 C2 1.381(4) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(4) . ?
C3 C5 1.509(4) . ?
C4 C6 1.504(4) . ?

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
O9 Ca1 O4 161.18(8) . 2_676 ?
O9 Ca1 O10 89.50(10) . . ?
O4 Ca1 O10 97.27(9) 2_676 . ?
O9 Ca1 O8 93.37(10) . . ?
O4 Ca1 O8 86.57(9) 2_676 . ?
O10 Ca1 O8 159.08(10) . . ?
O9 Ca1 O4 128.90(8) . . ?
O4 Ca1 O4 69.48(7) 2_676 . ?
O10 Ca1 O4 84.19(8) . . ?
O8 Ca1 O4 77.90(10) . . ?
O9 Ca1 O5 78.88(8) . . ?
O4 Ca1 O5 82.96(7) 2_676 . ?
O10 Ca1 O5 125.92(8) . . ?
O8 Ca1 O5 74.91(10) . . ?
O4 Ca1 O5 142.12(7) . . ?
O9 Ca1 O7 80.94(9) . . ?
O4 Ca1 O7 83.79(8) 2_676 . ?
O10 Ca1 O7 75.46(8) . . ?
O8 Ca1 O7 125.46(10) . . ?
O4 Ca1 O7 143.97(8) . . ?
O5 Ca1 O7 50.68(7) . . ?
O9 Ca1 O3 77.74(8) . . ?
O4 Ca1 O3 120.67(7) 2_676 . ?
O10 Ca1 O3 79.95(8) . . ?
O8 Ca1 O3 80.42(9) . . ?
O4 Ca1 O3 51.21(6) . . ?
O5 Ca1 O3 144.68(8) . . ?
O7 Ca1 O3 147.39(8) . . ?
O9 Ca1 C6 103.27(9) . . ?
O4 Ca1 C6 95.14(7) 2_676 . ?
O10 Ca1 C6 81.08(8) . . ?
O8 Ca1 C6 78.09(10) . . ?
O4 Ca1 C6 25.67(7) . . ?
O5 Ca1 C6 153.00(8) . . ?
O7 Ca1 C6 156.15(8) . . ?
O3 Ca1 C6 25.55(7) . . ?
O9 Ca1 N1 78.53(8) . . ?
O4 Ca1 N1 82.96(7) 2_676 . ?
O10 Ca1 N1 100.62(8) . . ?
O8 Ca1 N1 100.26(10) . . ?
O4 Ca1 N1 152.43(7) . . ?
O5 Ca1 N1 25.38(7) . . ?
O7 Ca1 N1 25.29(7) . . ?
O3 Ca1 N1 156.25(7) . . ?
C6 Ca1 N1 177.58(8) . . ?
O9 Ca1 Ca1 162.44(7) . 2_676 ?
O4 Ca1 Ca1 35.68(5) 2_676 2_676 ?
O10 Ca1 Ca1 90.69(8) . 2_676 ?
O8 Ca1 Ca1 80.44(8) . 2_676 ?
O4 Ca1 Ca1 33.81(4) . 2_676 ?
O5 Ca1 Ca1 114.75(6) . 2_676 ?
O7 Ca1 Ca1 116.06(6) . 2_676 ?
O3 Ca1 Ca1 85.01(5) . 2_676 ?
C6 Ca1 Ca1 59.47(6) . 2_676 ?
N1 Ca1 Ca1 118.64(5) . 2_676 ?
O9 Ca1 H9B 15.9(5) . . ?
O4 Ca1 H9B 149.8(6) 2_676 . ?
O10 Ca1 H9B 105.2(6) . . ?
O8 Ca1 H9B 79.7(7) . . ?
O4 Ca1 H9B 132.0(9) . . ?
O5 Ca1 H9B 67.6(6) . . ?
O7 Ca1 H9B 82.6(9) . . ?
O3 Ca1 H9B 83.6(8) . . ?
C6 Ca1 H9B 108.0(8) . . ?
N1 Ca1 H9B 73.3(8) . . ?
Ca1 Ca1 H9B 158.5(8) 2_676 . ?
N2 Ni1 N2 180 . 2_667 ?
N2 Ni1 O1 99.14(8) . 2_667 ?
N2 Ni1 O1 80.86(8) 2_667 2_667 ?
N2 Ni1 O1 80.86(8) . . ?
N2 Ni1 O1 99.14(8) 2_667 . ?
O1 Ni1 O1 180 2_667 . ?
N2 Ni1 O11 88.97(9) . 2_667 ?
N2 Ni1 O11 91.03(9) 2_667 2_667 ?
O1 Ni1 O11 91.36(9) 2_667 2_667 ?
O1 Ni1 O11 88.64(9) . 2_667 ?
N2 Ni1 O11 91.03(9) . . ?
N2 Ni1 O11 88.97(9) 2_667 . ?
O1 Ni1 O11 88.64(9) 2_667 . ?
O1 Ni1 O11 91.36(9) . . ?
O11 Ni1 O11 180 2_667 . ?
C5 O1 Ni1 115.09(18) . . ?
C6 O3 Ca1 90.52(16) . . ?
C6 O4 Ca1 153.79(18) . 2_676 ?
C6 O4 Ca1 95.65(16) . . ?
Ca1 O4 Ca1 110.52(7) 2_676 . ?
N1 O5 Ca1 96.85(17) . . ?
N1 O7 Ca1 95.70(17) . . ?
Ca1 O8 H8A 109(4) . . ?
Ca1 O8 H8B 113(4) . . ?
H8A O8 H8B 114.8(19) . . ?
Ca1 O9 H9A 119(3) . . ?
Ca1 O9 H9B 112(3) . . ?
H9A O9 H9B 116.1(19) . . ?
Ca1 O10 H10A 128(3) . . ?
Ca1 O10 H10B 117(3) . . ?
H10A O10 H10B 115.2(19) . . ?
Ni1 O11 H11A 110(3) . . ?
Ni1 O11 H11B 112(3) . . ?
H11A O11 H11B 115.4(19) . . ?
H12A O12 H12B 115.2(19) . . ?
O6 N1 O7 121.9(3) . . ?
O6 N1 O5 121.3(3) . . ?
O7 N1 O5 116.8(2) . . ?
O6 N1 Ca1 179.0(2) . . ?
O7 N1 Ca1 59.01(14) . . ?
O5 N1 Ca1 57.77(14) . . ?
C1 N2 C3 118.6(2) . . ?
C1 N2 Ni1 129.34(19) . . ?
C3 N2 Ni1 111.98(18) . . ?
C4 N3 C2 117.3(2) . . ?
N2 C1 C2 120.8(3) . . ?
N2 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
N3 C2 C1 121.7(3) . . ?
N3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
N2 C3 C4 120.0(2) . . ?
N2 C3 C5 115.9(2) . . ?
C4 C3 C5 124.1(2) . . ?
N3 C4 C3 121.6(3) . . ?
N3 C4 C6 114.9(2) . . ?
C3 C4 C6 123.5(2) . . ?
O2 C5 O1 126.6(3) . . ?
O2 C5 C3 117.3(2) . . ?
O1 C5 C3 116.1(2) . . ?
O3 C6 O4 122.6(3) . . ?
O3 C6 C4 119.5(2) . . ?
O4 C6 C4 117.7(2) . . ?
O3 C6 Ca1 63.93(15) . . ?
O4 C6 Ca1 58.68(14) . . ?
C4 C6 Ca1 174.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ni1 O1 C5 -2.2(2) . . . . ?
N2 Ni1 O1 C5 177.8(2) 2_667 . . . ?
O1 Ni1 O1 C5 -59(100) 2_667 . . . ?
O11 Ni1 O1 C5 87.0(2) 2_667 . . . ?
O11 Ni1 O1 C5 -93.0(2) . . . . ?
O9 Ca1 O3 C6 -178.00(19) . . . . ?
O4 Ca1 O3 C6 -2.2(2) 2_676 . . . ?
O10 Ca1 O3 C6 90.32(19) . . . . ?
O8 Ca1 O3 C6 -82.40(19) . . . . ?
O4 Ca1 O3 C6 -0.28(16) . . . . ?
O5 Ca1 O3 C6 -128.40(19) . . . . ?
O7 Ca1 O3 C6 131.71(19) . . . . ?
N1 Ca1 O3 C6 -176.12(19) . . . . ?
Ca1 Ca1 O3 C6 -1.27(17) 2_676 . . . ?
O9 Ca1 O4 C6 3.1(2) . . . . ?
O4 Ca1 O4 C6 178.5(2) 2_676 . . . ?
O10 Ca1 O4 C6 -81.48(18) . . . . ?
O8 Ca1 O4 C6 87.65(18) . . . . ?
O5 Ca1 O4 C6 132.48(17) . . . . ?
O7 Ca1 O4 C6 -136.80(18) . . . . ?
O3 Ca1 O4 C6 0.28(16) . . . . ?
N1 Ca1 O4 C6 176.66(18) . . . . ?
Ca1 Ca1 O4 C6 178.5(2) 2_676 . . . ?
O9 Ca1 O4 Ca1 -175.36(9) . . . 2_676 ?
O4 Ca1 O4 Ca1 0.0 2_676 . . 2_676 ?
O10 Ca1 O4 Ca1 100.01(10) . . . 2_676 ?
O8 Ca1 O4 Ca1 -90.86(10) . . . 2_676 ?
O5 Ca1 O4 Ca1 -46.03(15) . . . 2_676 ?
O7 Ca1 O4 Ca1 44.70(16) . . . 2_676 ?
O3 Ca1 O4 Ca1 -178.22(13) . . . 2_676 ?
C6 Ca1 O4 Ca1 -178.5(2) . . . 2_676 ?
N1 Ca1 O4 Ca1 -1.8(2) . . . 2_676 ?
O9 Ca1 O5 N1 -86.64(18) . . . . ?
O4 Ca1 O5 N1 88.42(17) 2_676 . . . ?
O10 Ca1 O5 N1 -5.5(2) . . . . ?
O8 Ca1 O5 N1 176.76(19) . . . . ?
O4 Ca1 O5 N1 131.20(16) . . . . ?
O7 Ca1 O5 N1 0.69(16) . . . . ?
O3 Ca1 O5 N1 -135.97(16) . . . . ?
C6 Ca1 O5 N1 175.92(17) . . . . ?
Ca1 Ca1 O5 N1 105.04(16) 2_676 . . . ?
O9 Ca1 O7 N1 82.31(18) . . . . ?
O4 Ca1 O7 N1 -86.66(18) 2_676 . . . ?
O10 Ca1 O7 N1 174.2(2) . . . . ?
O8 Ca1 O7 N1 -5.4(2) . . . . ?
O4 Ca1 O7 N1 -128.16(17) . . . . ?
O5 Ca1 O7 N1 -0.70(16) . . . . ?
O3 Ca1 O7 N1 131.89(18) . . . . ?
C6 Ca1 O7 N1 -175.34(18) . . . . ?
Ca1 Ca1 O7 N1 -102.34(17) 2_676 . . . ?
Ca1 O7 N1 O6 179.9(3) . . . . ?
Ca1 O7 N1 O5 1.2(3) . . . . ?
Ca1 O5 N1 O6 -180.0(3) . . . . ?
Ca1 O5 N1 O7 -1.2(3) . . . . ?
O9 Ca1 N1 O6 90(14) . . . . ?
O4 Ca1 N1 O6 -86(14) 2_676 . . . ?
O10 Ca1 N1 O6 178(100) . . . . ?
O8 Ca1 N1 O6 -1(14) . . . . ?
O4 Ca1 N1 O6 -84(14) . . . . ?
O5 Ca1 N1 O6 2(14) . . . . ?
O7 Ca1 N1 O6 -176(100) . . . . ?
O3 Ca1 N1 O6 89(14) . . . . ?
C6 Ca1 N1 O6 -48(15) . . . . ?
Ca1 Ca1 N1 O6 -86(14) 2_676 . . . ?
O9 Ca1 N1 O7 -93.05(19) . . . . ?
O4 Ca1 N1 O7 90.35(18) 2_676 . . . ?
O10 Ca1 N1 O7 -5.8(2) . . . . ?
O8 Ca1 N1 O7 175.56(19) . . . . ?
O4 Ca1 N1 O7 92.1(2) . . . . ?
O5 Ca1 N1 O7 178.7(3) . . . . ?
O3 Ca1 N1 O7 -94.9(3) . . . . ?
C6 Ca1 N1 O7 128.8(18) . . . . ?
Ca1 Ca1 N1 O7 90.93(18) 2_676 . . . ?
O9 Ca1 N1 O5 88.20(18) . . . . ?
O4 Ca1 N1 O5 -88.39(17) 2_676 . . . ?
O10 Ca1 N1 O5 175.50(18) . . . . ?
O8 Ca1 N1 O5 -3.18(19) . . . . ?
O4 Ca1 N1 O5 -86.6(2) . . . . ?
O7 Ca1 N1 O5 -178.7(3) . . . . ?
O3 Ca1 N1 O5 86.3(3) . . . . ?
C6 Ca1 N1 O5 -49.9(19) . . . . ?
Ca1 Ca1 N1 O5 -87.82(17) 2_676 . . . ?
N2 Ni1 N2 C1 -152(100) 2_667 . . . ?
O1 Ni1 N2 C1 -1.4(3) 2_667 . . . ?
O1 Ni1 N2 C1 178.6(3) . . . . ?
O11 Ni1 N2 C1 89.8(3) 2_667 . . . ?
O11 Ni1 N2 C1 -90.2(3) . . . . ?
N2 Ni1 N2 C3 31(100) 2_667 . . . ?
O1 Ni1 N2 C3 -178.39(18) 2_667 . . . ?
O1 Ni1 N2 C3 1.61(18) . . . . ?
O11 Ni1 N2 C3 -87.18(19) 2_667 . . . ?
O11 Ni1 N2 C3 92.82(19) . . . . ?
C3 N2 C1 C2 0.1(4) . . . . ?
Ni1 N2 C1 C2 -176.7(2) . . . . ?
C4 N3 C2 C1 -1.0(4) . . . . ?
N2 C1 C2 N3 0.1(5) . . . . ?
C1 N2 C3 C4 0.4(4) . . . . ?
Ni1 N2 C3 C4 177.78(19) . . . . ?
C1 N2 C3 C5 -178.3(2) . . . . ?
Ni1 N2 C3 C5 -1.0(3) . . . . ?
C2 N3 C4 C3 1.6(4) . . . . ?
C2 N3 C4 C6 -179.0(2) . . . . ?
N2 C3 C4 N3 -1.4(4) . . . . ?
C5 C3 C4 N3 177.3(2) . . . . ?
N2 C3 C4 C6 179.3(2) . . . . ?
C5 C3 C4 C6 -2.0(4) . . . . ?
Ni1 O1 C5 O2 -177.5(2) . . . . ?
Ni1 O1 C5 C3 2.2(3) . . . . ?
N2 C3 C5 O2 178.9(3) . . . . ?
C4 C3 C5 O2 0.2(4) . . . . ?
N2 C3 C5 O1 -0.8(4) . . . . ?
C4 C3 C5 O1 -179.5(3) . . . . ?
Ca1 O3 C6 O4 0.5(3) . . . . ?
Ca1 O3 C6 C4 -174.5(2) . . . . ?
Ca1 O4 C6 O3 176.3(3) 2_676 . . . ?
Ca1 O4 C6 O3 -0.5(3) . . . . ?
Ca1 O4 C6 C4 -8.6(6) 2_676 . . . ?
Ca1 O4 C6 C4 174.5(2) . . . . ?
Ca1 O4 C6 Ca1 176.8(5) 2_676 . . . ?
N3 C4 C6 O3 89.0(3) . . . . ?
C3 C4 C6 O3 -91.6(3) . . . . ?
N3 C4 C6 O4 -86.2(3) . . . . ?
C3 C4 C6 O4 93.2(3) . . . . ?
N3 C4 C6 Ca1 -34.5(19) . . . . ?
C3 C4 C6 Ca1 144.8(17) . . . . ?
O9 Ca1 C6 O3 2.0(2) . . . . ?
O4 Ca1 C6 O3 178.09(18) 2_676 . . . ?
O10 Ca1 C6 O3 -85.34(19) . . . . ?
O8 Ca1 C6 O3 92.69(19) . . . . ?
O4 Ca1 C6 O3 179.5(3) . . . . ?
O5 Ca1 C6 O3 93.5(2) . . . . ?
O7 Ca1 C6 O3 -95.6(3) . . . . ?
N1 Ca1 C6 O3 139.8(18) . . . . ?
Ca1 Ca1 C6 O3 178.5(2) 2_676 . . . ?
O9 Ca1 C6 O4 -177.48(17) . . . . ?
O4 Ca1 C6 O4 -1.4(2) 2_676 . . . ?
O10 Ca1 C6 O4 95.16(18) . . . . ?
O8 Ca1 C6 O4 -86.80(18) . . . . ?
O5 Ca1 C6 O4 -86.0(2) . . . . ?
O7 Ca1 C6 O4 84.9(3) . . . . ?
O3 Ca1 C6 O4 -179.5(3) . . . . ?
N1 Ca1 C6 O4 -39.7(19) . . . . ?
Ca1 Ca1 C6 O4 -0.97(14) 2_676 . . . ?
O9 Ca1 C6 C4 128.1(18) . . . . ?
O4 Ca1 C6 C4 -55.8(18) 2_676 . . . ?
O10 Ca1 C6 C4 40.8(18) . . . . ?
O8 Ca1 C6 C4 -141.2(18) . . . . ?
O4 Ca1 C6 C4 -54.4(17) . . . . ?
O5 Ca1 C6 C4 -140.4(17) . . . . ?
O7 Ca1 C6 C4 30.5(19) . . . . ?
O3 Ca1 C6 C4 126.1(19) . . . . ?
N1 Ca1 C6 C4 -94(3) . . . . ?
Ca1 Ca1 C6 C4 -55.3(18) 2_676 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1039842'
_audit_update_record             
;
2015-03-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Cl2 N4 Ni O18 Sr2'
_chemical_formula_weight         817.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   6.6133(15)
_cell_length_b                   7.6512(17)
_cell_length_c                   13.778(3)
_cell_angle_alpha                96.312(4)
_cell_angle_beta                 95.186(3)
_cell_angle_gamma                97.792(4)
_cell_volume                     682.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             406
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3616
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2548
_reflns_number_gt                2142
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2548
_refine_ls_number_parameters     208
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.78820(6) 0.64112(5) 0.09305(3) 0.02562(14) Uani 1 1 d . . .
Ni1 Ni 0.5000 0.5000 0.5000 0.02279(19) Uani 1 2 d S . .
O1 O 0.6173(4) 0.5407(4) 0.3697(2) 0.0273(7) Uani 1 1 d . . .
O2 O 0.5304(5) 0.5059(4) 0.2069(2) 0.0350(8) Uani 1 1 d . . .
O3 O 0.2217(5) 0.2004(4) 0.0750(2) 0.0339(7) Uani 1 1 d . . .
O4 O 0.0837(5) 0.4498(4) 0.0891(2) 0.0360(8) Uani 1 1 d . . .
O5 O 0.4061(5) 0.7496(4) 0.5056(2) 0.0342(7) Uani 1 1 d D . .
H5A H 0.461(7) 0.827(5) 0.550(3) 0.051 Uiso 1 1 d D . .
H5B H 0.407(8) 0.804(7) 0.457(3) 0.051 Uiso 1 1 d D . .
O6 O 0.6654(6) 0.9455(6) 0.1432(3) 0.0571(11) Uani 1 1 d D . .
H6A H 0.736(9) 1.043(4) 0.156(5) 0.086 Uiso 1 1 d D . .
H6B H 0.602(10) 0.945(10) 0.191(3) 0.086 Uiso 1 1 d D . .
O7 O 0.9442(6) 0.6964(7) 0.2766(3) 0.0629(12) Uani 1 1 d D . .
H7B H 0.873(9) 0.657(9) 0.317(4) 0.094 Uiso 1 1 d D . .
H7A H 1.040(8) 0.771(7) 0.303(5) 0.094 Uiso 1 1 d D . .
O8 O 0.5996(5) 0.3326(5) 0.0077(3) 0.0378(8) Uani 1 1 d D . .
H8A H 0.665(8) 0.263(6) -0.020(4) 0.057 Uiso 1 1 d D . .
H8B H 0.564(9) 0.271(7) 0.050(3) 0.057 Uiso 1 1 d D . .
O9 O 1.1431(5) 0.8551(4) 0.1065(2) 0.0337(7) Uani 1 1 d D . .
H9A H 1.172(8) 0.957(3) 0.094(4) 0.050 Uiso 1 1 d D . .
H9B H 1.199(8) 0.865(7) 0.1626(16) 0.050 Uiso 1 1 d D . .
N1 N 0.2490(5) 0.3902(4) 0.4022(2) 0.0234(8) Uani 1 1 d . . .
N2 N -0.0392(5) 0.2203(5) 0.2512(3) 0.0305(9) Uani 1 1 d . . .
C1 C -0.0698(6) 0.2153(6) 0.3448(3) 0.0341(11) Uani 1 1 d . . .
H1 H -0.1904 0.1513 0.3599 0.041 Uiso 1 1 calc R . .
C2 C 0.0726(6) 0.3028(6) 0.4211(3) 0.0307(10) Uani 1 1 d . . .
H2 H 0.0439 0.3000 0.4858 0.037 Uiso 1 1 calc R . .
C3 C 0.2840(6) 0.3963(5) 0.3079(3) 0.0207(8) Uani 1 1 d . . .
C4 C 0.1368(6) 0.3140(5) 0.2326(3) 0.0219(9) Uani 1 1 d . . .
C5 C 0.1502(6) 0.3227(6) 0.1237(3) 0.0242(9) Uani 1 1 d . . .
C6 C 0.4950(6) 0.4882(6) 0.2918(3) 0.0245(9) Uani 1 1 d . . .
Cl1 Cl 0.37858(19) 0.95509(16) 0.32572(8) 0.0389(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
The H atoms were positioned geometrically and refined using a riding 
model with C-H = 0.097 nm, O( water)-H = 0.085 nm and 
with Uiso(H) = 1.2Uiso(C), Uiso(H) = 1.5Uiso(O).
;

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 O4 2.597(3) 1_655 ?
Sr1 O2 2.608(3) . ?
Sr1 O7 2.610(4) . ?
Sr1 O6 2.612(4) . ?
Sr1 O8 2.614(3) . ?
Sr1 O9 2.653(3) . ?
Sr1 O3 2.729(3) 2_665 ?
Sr1 O4 2.768(3) 2_665 ?
Sr1 O8 2.847(4) 2_665 ?
Sr1 C5 3.087(4) 2_665 ?
Ni1 O1 2.057(3) 2_666 ?
Ni1 O1 2.057(3) . ?
Ni1 N1 2.061(3) 2_666 ?
Ni1 N1 2.061(3) . ?
Ni1 O5 2.082(3) 2_666 ?
Ni1 O5 2.082(3) . ?
O1 C6 1.276(5) . ?
O2 C6 1.232(5) . ?
O3 C5 1.260(5) . ?
O3 Sr1 2.729(3) 2_665 ?
O4 C5 1.244(5) . ?
O4 Sr1 2.597(3) 1_455 ?
O4 Sr1 2.768(3) 2_665 ?
O5 H5A 0.822(10) . ?
O5 H5B 0.822(10) . ?
O6 H6A 0.819(10) . ?
O6 H6B 0.817(10) . ?
O7 H7B 0.819(10) . ?
O7 H7A 0.819(10) . ?
O8 Sr1 2.847(4) 2_665 ?
O8 H8A 0.816(10) . ?
O8 H8B 0.817(10) . ?
O9 H9A 0.817(10) . ?
O9 H9B 0.817(10) . ?
N1 C2 1.325(5) . ?
N1 C3 1.345(5) . ?
N2 C1 1.327(6) . ?
N2 C4 1.343(5) . ?
C1 C2 1.391(6) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.388(5) . ?
C3 C6 1.521(5) . ?
C4 C5 1.519(5) . ?
C5 Sr1 3.087(4) 2_665 ?

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
O4 Sr1 O2 107.24(10) 1_655 . ?
O4 Sr1 O7 78.77(13) 1_655 . ?
O2 Sr1 O7 68.73(10) . . ?
O4 Sr1 O6 149.00(11) 1_655 . ?
O2 Sr1 O6 86.78(12) . . ?
O7 Sr1 O6 81.07(16) . . ?
O4 Sr1 O8 77.60(11) 1_655 . ?
O2 Sr1 O8 70.52(10) . . ?
O7 Sr1 O8 123.35(13) . . ?
O6 Sr1 O8 133.39(11) . . ?
O4 Sr1 O9 71.10(11) 1_655 . ?
O2 Sr1 O9 139.53(10) . . ?
O7 Sr1 O9 71.44(11) . . ?
O6 Sr1 O9 80.29(11) . . ?
O8 Sr1 O9 141.82(10) . . ?
O4 Sr1 O3 106.96(9) 1_655 2_665 ?
O2 Sr1 O3 138.43(10) . 2_665 ?
O7 Sr1 O3 141.49(12) . 2_665 ?
O6 Sr1 O3 75.67(12) . 2_665 ?
O8 Sr1 O3 94.71(11) . 2_665 ?
O9 Sr1 O3 74.67(10) . 2_665 ?
O4 Sr1 O4 63.54(11) 1_655 2_665 ?
O2 Sr1 O4 138.14(10) . 2_665 ?
O7 Sr1 O4 137.98(12) . 2_665 ?
O6 Sr1 O4 122.92(12) . 2_665 ?
O8 Sr1 O4 67.62(10) . 2_665 ?
O9 Sr1 O4 79.00(10) . 2_665 ?
O3 Sr1 O4 47.66(9) 2_665 2_665 ?
O4 Sr1 O8 141.47(10) 1_655 2_665 ?
O2 Sr1 O8 77.30(10) . 2_665 ?
O7 Sr1 O8 134.74(12) . 2_665 ?
O6 Sr1 O8 67.70(11) . 2_665 ?
O8 Sr1 O8 67.84(13) . 2_665 ?
O9 Sr1 O8 130.07(10) . 2_665 ?
O3 Sr1 O8 61.21(10) 2_665 2_665 ?
O4 Sr1 O8 87.22(9) 2_665 2_665 ?
O4 Sr1 C5 85.62(11) 1_655 2_665 ?
O2 Sr1 C5 143.23(10) . 2_665 ?
O7 Sr1 C5 147.92(11) . 2_665 ?
O6 Sr1 C5 99.64(14) . 2_665 ?
O8 Sr1 C5 79.34(11) . 2_665 ?
O9 Sr1 C5 77.05(10) . 2_665 ?
O3 Sr1 C5 24.02(10) 2_665 2_665 ?
O4 Sr1 C5 23.72(10) 2_665 2_665 ?
O8 Sr1 C5 72.04(10) 2_665 2_665 ?
O4 Sr1 Sr1 111.55(8) 1_655 2_665 ?
O2 Sr1 Sr1 70.71(7) . 2_665 ?
O7 Sr1 Sr1 139.37(8) . 2_665 ?
O6 Sr1 Sr1 99.09(9) . 2_665 ?
O8 Sr1 Sr1 35.56(8) . 2_665 ?
O9 Sr1 Sr1 149.04(7) . 2_665 ?
O3 Sr1 Sr1 75.23(7) 2_665 2_665 ?
O4 Sr1 Sr1 75.52(7) 2_665 2_665 ?
O8 Sr1 Sr1 32.28(7) 2_665 2_665 ?
C5 Sr1 Sr1 72.53(7) 2_665 2_665 ?
O4 Sr1 Sr1 32.90(7) 1_655 2_765 ?
O2 Sr1 Sr1 128.36(8) . 2_765 ?
O7 Sr1 Sr1 109.87(11) . 2_765 ?
O6 Sr1 Sr1 144.86(10) . 2_765 ?
O8 Sr1 Sr1 69.31(7) . 2_765 ?
O9 Sr1 Sr1 72.53(7) . 2_765 ?
O3 Sr1 Sr1 75.96(7) 2_665 2_765 ?
O4 Sr1 Sr1 30.64(6) 2_665 2_765 ?
O8 Sr1 Sr1 114.58(7) 2_665 2_765 ?
C5 Sr1 Sr1 53.21(8) 2_665 2_765 ?
Sr1 Sr1 Sr1 93.29(2) 2_665 2_765 ?
O1 Ni1 O1 180 2_666 . ?
O1 Ni1 N1 80.04(12) 2_666 2_666 ?
O1 Ni1 N1 99.96(12) . 2_666 ?
O1 Ni1 N1 99.96(12) 2_666 . ?
O1 Ni1 N1 80.04(12) . . ?
N1 Ni1 N1 180 2_666 . ?
O1 Ni1 O5 89.07(12) 2_666 2_666 ?
O1 Ni1 O5 90.93(12) . 2_666 ?
N1 Ni1 O5 91.24(13) 2_666 2_666 ?
N1 Ni1 O5 88.76(14) . 2_666 ?
O1 Ni1 O5 90.93(12) 2_666 . ?
O1 Ni1 O5 89.07(12) . . ?
N1 Ni1 O5 88.76(14) 2_666 . ?
N1 Ni1 O5 91.24(13) . . ?
O5 Ni1 O5 180 2_666 . ?
C6 O1 Ni1 116.0(2) . . ?
C6 O2 Sr1 146.5(3) . . ?
C5 O3 Sr1 94.1(3) . 2_665 ?
C5 O4 Sr1 143.3(3) . 1_455 ?
C5 O4 Sr1 92.7(3) . 2_665 ?
Sr1 O4 Sr1 116.46(11) 1_455 2_665 ?
Ni1 O5 H5A 118(4) . . ?
Ni1 O5 H5B 120(4) . . ?
H5A O5 H5B 102(5) . . ?
Sr1 O6 H6A 128(5) . . ?
Sr1 O6 H6B 113(5) . . ?
H6A O6 H6B 100(7) . . ?
Sr1 O7 H7B 117(5) . . ?
Sr1 O7 H7A 129(5) . . ?
H7B O7 H7A 112(7) . . ?
Sr1 O8 Sr1 112.16(13) . 2_665 ?
Sr1 O8 H8A 120(4) . . ?
Sr1 O8 H8A 115(4) 2_665 . ?
Sr1 O8 H8B 109(4) . . ?
Sr1 O8 H8B 101(4) 2_665 . ?
H8A O8 H8B 97(6) . . ?
Sr1 O9 H9A 132(4) . . ?
Sr1 O9 H9B 109(4) . . ?
H9A O9 H9B 100(5) . . ?
C2 N1 C3 118.5(3) . . ?
C2 N1 Ni1 128.1(3) . . ?
C3 N1 Ni1 113.0(3) . . ?
C1 N2 C4 117.1(4) . . ?
N2 C1 C2 122.1(4) . . ?
N2 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N1 C2 C1 120.4(4) . . ?
N1 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
N1 C3 C4 120.3(4) . . ?
N1 C3 C6 115.6(3) . . ?
C4 C3 C6 124.1(3) . . ?
N2 C4 C3 121.5(4) . . ?
N2 C4 C5 113.0(3) . . ?
C3 C4 C5 125.5(4) . . ?
O4 C5 O3 125.1(4) . . ?
O4 C5 C4 116.4(4) . . ?
O3 C5 C4 118.5(4) . . ?
O4 C5 Sr1 63.6(2) . 2_665 ?
O3 C5 Sr1 61.9(2) . 2_665 ?
C4 C5 Sr1 175.4(3) . 2_665 ?
O2 C6 O1 126.8(4) . . ?
O2 C6 C3 118.0(4) . . ?
O1 C6 C3 115.3(3) . . ?

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
O1 Ni1 O1 C6 151(100) 2_666 . . . ?
N1 Ni1 O1 C6 -179.0(3) 2_666 . . . ?
N1 Ni1 O1 C6 1.0(3) . . . . ?
O5 Ni1 O1 C6 89.6(3) 2_666 . . . ?
O5 Ni1 O1 C6 -90.4(3) . . . . ?
O4 Sr1 O2 C6 75.0(6) 1_655 . . . ?
O7 Sr1 O2 C6 4.8(5) . . . . ?
O6 Sr1 O2 C6 -76.8(6) . . . . ?
O8 Sr1 O2 C6 144.6(6) . . . . ?
O9 Sr1 O2 C6 -5.9(6) . . . . ?
O3 Sr1 O2 C6 -140.9(5) 2_665 . . . ?
O4 Sr1 O2 C6 144.3(5) 2_665 . . . ?
O8 Sr1 O2 C6 -144.7(6) 2_665 . . . ?
C5 Sr1 O2 C6 -178.6(5) 2_665 . . . ?
Sr1 Sr1 O2 C6 -177.6(6) 2_665 . . . ?
Sr1 Sr1 O2 C6 103.9(5) 2_765 . . . ?
O4 Sr1 O8 Sr1 -162.62(14) 1_655 . . 2_665 ?
O2 Sr1 O8 Sr1 83.82(13) . . . 2_665 ?
O7 Sr1 O8 Sr1 129.92(15) . . . 2_665 ?
O6 Sr1 O8 Sr1 18.4(2) . . . 2_665 ?
O9 Sr1 O8 Sr1 -127.34(15) . . . 2_665 ?
O3 Sr1 O8 Sr1 -56.27(12) 2_665 . . 2_665 ?
O4 Sr1 O8 Sr1 -96.38(14) 2_665 . . 2_665 ?
O8 Sr1 O8 Sr1 0.0 2_665 . . 2_665 ?
C5 Sr1 O8 Sr1 -74.81(13) 2_665 . . 2_665 ?
Sr1 Sr1 O8 Sr1 -129.34(13) 2_765 . . 2_665 ?
O1 Ni1 N1 C2 -6.1(4) 2_666 . . . ?
O1 Ni1 N1 C2 173.9(4) . . . . ?
N1 Ni1 N1 C2 177(100) 2_666 . . . ?
O5 Ni1 N1 C2 82.7(4) 2_666 . . . ?
O5 Ni1 N1 C2 -97.3(4) . . . . ?
O1 Ni1 N1 C3 -179.1(3) 2_666 . . . ?
O1 Ni1 N1 C3 0.9(3) . . . . ?
N1 Ni1 N1 C3 4(100) 2_666 . . . ?
O5 Ni1 N1 C3 -90.3(3) 2_666 . . . ?
O5 Ni1 N1 C3 89.7(3) . . . . ?
C4 N2 C1 C2 0.1(7) . . . . ?
C3 N1 C2 C1 1.9(7) . . . . ?
Ni1 N1 C2 C1 -170.7(3) . . . . ?
N2 C1 C2 N1 -2.3(8) . . . . ?
C2 N1 C3 C4 0.6(6) . . . . ?
Ni1 N1 C3 C4 174.3(3) . . . . ?
C2 N1 C3 C6 -176.1(4) . . . . ?
Ni1 N1 C3 C6 -2.4(4) . . . . ?
C1 N2 C4 C3 2.5(6) . . . . ?
C1 N2 C4 C5 -175.8(4) . . . . ?
N1 C3 C4 N2 -2.9(6) . . . . ?
C6 C3 C4 N2 173.5(4) . . . . ?
N1 C3 C4 C5 175.1(4) . . . . ?
C6 C3 C4 C5 -8.5(7) . . . . ?
Sr1 O4 C5 O3 137.1(4) 1_455 . . . ?
Sr1 O4 C5 O3 -7.1(4) 2_665 . . . ?
Sr1 O4 C5 C4 -41.0(6) 1_455 . . . ?
Sr1 O4 C5 C4 174.8(3) 2_665 . . . ?
Sr1 O4 C5 Sr1 144.2(5) 1_455 . . 2_665 ?
Sr1 O3 C5 O4 7.2(5) 2_665 . . . ?
Sr1 O3 C5 C4 -174.7(3) 2_665 . . . ?
N2 C4 C5 O4 90.5(5) . . . . ?
C3 C4 C5 O4 -87.7(5) . . . . ?
N2 C4 C5 O3 -87.7(5) . . . . ?
C3 C4 C5 O3 94.1(5) . . . . ?
N2 C4 C5 Sr1 179(100) . . . 2_665 ?
C3 C4 C5 Sr1 1(4) . . . 2_665 ?
Sr1 O2 C6 O1 -5.2(9) . . . . ?
Sr1 O2 C6 C3 174.2(3) . . . . ?
Ni1 O1 C6 O2 176.8(4) . . . . ?
Ni1 O1 C6 C3 -2.6(5) . . . . ?
N1 C3 C6 O2 -176.1(4) . . . . ?
C4 C3 C6 O2 7.3(6) . . . . ?
N1 C3 C6 O1 3.4(5) . . . . ?
C4 C3 C6 O1 -173.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.098
