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

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

data_Ca_Cu3L2L1
_database_code_depnum_ccdc_archive 'CCDC 1530054'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29.60 Ca2 Cu3 N9 O24.30'
_chemical_formula_weight         1115.79

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

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

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

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

_cell_length_a                   25.7295(18)
_cell_length_b                   20.4448(18)
_cell_length_c                   20.9078(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.050(5)
_cell_angle_gamma                90
_cell_volume                     10514.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9272
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.90

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             4512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52509
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         26.078
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10116
_reflns_number_gt                6724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEPIII (Farrugia, 2012), Mercury (Macrae, 2008)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)
;

_refine_special_details          
;
Squeeze was performed in this structure. This led to 6.0 water molecules
per asymmetric unit supressed by solvent-mask. Details of this electrons
amount are summarized below. Therefore, the molecular formula of this complex is [Ca2Cu3(mpyba)2(2-apyma)(H2O)7]. 8.3 H2O. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1259P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10116
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1730
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.26606(3) 0.30884(3) 0.75952(3) 0.0367(2) Uani 1 1 d . . . . .
Cu2 Cu 0.31868(2) 0.43275(3) 0.82697(3) 0.02914(18) Uani 1 1 d . . . . .
Cu1 Cu 0.36963(3) 0.55960(3) 0.84853(3) 0.03228(19) Uani 1 1 d . . . . .
O5 O 0.30467(15) 0.63755(18) 0.98045(17) 0.0398(9) Uani 1 1 d . . . . .
Ca2 Ca 0.20875(4) 0.33408(5) 0.46641(5) 0.0320(3) Uani 1 1 d . . . . .
Ca1 Ca 0.34595(5) 0.32389(6) 1.08788(5) 0.0393(3) Uani 1 1 d . . . . .
O14 O 0.3536(3) 0.1877(3) 0.8952(3) 0.103(2) Uani 1 1 d . . . . .
O15 O 0.2843(2) 0.2410(2) 0.8281(2) 0.0564(12) Uani 1 1 d . . . . .
O6 O 0.36420(14) 0.59937(19) 0.93148(17) 0.0372(9) Uani 1 1 d . . . . .
N6 N 0.24458(18) 0.3773(2) 0.6878(2) 0.0319(10) Uani 1 1 d . . . . .
O7 O 0.22343(18) 0.38773(18) 0.57288(18) 0.0475(10) Uani 1 1 d . . . . .
O4 O 0.22264(15) 0.5911(2) 0.88057(19) 0.0438(10) Uani 1 1 d . . . . .
O8 O 0.25657(15) 0.26615(18) 0.56436(17) 0.0374(9) Uani 1 1 d . . . . .
O9 O 0.2654(2) 0.24915(19) 0.67230(19) 0.0520(11) Uani 1 1 d . . . . .
O5W O 0.1423(2) 0.3097(3) 0.3510(3) 0.0772(15) Uani 1 1 d . . . . .
H5A H 0.1049 0.3182 0.3524 0.116 Uiso 1 1 d R U . . .
H5B H 0.1518 0.2956 0.3101 0.116 Uiso 1 1 d R U . . .
N3 N 0.37583(16) 0.4269(2) 0.9107(2) 0.0281(9) Uani 1 1 d . . . . .
N8 N 0.37728(18) 0.5366(2) 0.7595(2) 0.0310(10) Uani 1 1 d . . . . .
O12 O 0.37445(18) 0.65588(19) 0.80754(18) 0.0486(10) Uani 1 1 d . . . . .
O10 O 0.3764(2) 0.58237(19) 0.6581(2) 0.0545(12) Uani 1 1 d . . . . .
N2 N 0.4928(2) 0.5888(3) 0.8799(3) 0.0566(14) Uani 1 1 d . . . . .
H1N H 0.4644 0.6122 0.8622 0.068 Uiso 1 1 calc R U . . .
H2N H 0.5246 0.6042 0.8834 0.068 Uiso 1 1 calc R U . . .
O11 O 0.35729(17) 0.69944(18) 0.70517(18) 0.0448(10) Uani 1 1 d . . . . .
O1 O 0.38895(15) 0.3802(2) 1.01615(18) 0.0441(10) Uani 1 1 d . . . . .
O2 O 0.28420(16) 0.3467(2) 0.9774(2) 0.0566(12) Uani 1 1 d . . . . .
O3 O 0.27293(14) 0.3965(2) 0.87894(18) 0.0417(9) Uani 1 1 d . . . . .
N9 N 0.34693(19) 0.3189(2) 0.7864(2) 0.0377(11) Uani 1 1 d . . . . .
N7 N 0.36645(17) 0.4250(2) 0.7686(2) 0.0295(9) Uani 1 1 d . . . . .
N5 N 0.28591(17) 0.5535(2) 0.8293(2) 0.0320(10) Uani 1 1 d . . . . .
N4 N 0.25714(16) 0.4686(2) 0.75561(19) 0.0270(9) Uani 1 1 d . . . . .
C15 C 0.2388(2) 0.3557(3) 0.6259(2) 0.0335(12) Uani 1 1 d . . . . .
N1 N 0.43631(16) 0.5054(2) 0.8957(2) 0.0328(10) Uani 1 1 d . . . . .
C6 C 0.3614(2) 0.3966(3) 0.9583(2) 0.0328(12) Uani 1 1 d . . . . .
O3W O 0.2619(2) 0.3551(4) 1.1044(3) 0.124(3) Uani 1 1 d . . . . .
H3A H 0.2428 0.3860 1.0796 0.186 Uiso 1 1 d R U . . .
H3B H 0.2419 0.3356 1.1227 0.186 Uiso 1 1 d R U . . .
O7W O 0.18867(18) 0.3049(2) 0.7575(2) 0.0594(12) Uani 1 1 d . . . . .
H7B H 0.1637 0.3188 0.7137 0.089 Uiso 1 1 d R U . . .
H7A H 0.1752 0.2834 0.7922 0.089 Uiso 1 1 d R U . . .
C24 C 0.3736(3) 0.2713(3) 0.8257(3) 0.0552(17) Uani 1 1 d . . . . .
O13 O 0.4218(2) 0.2589(3) 0.8427(3) 0.099(2) Uani 1 1 d . . . . .
C25 C 0.3350(3) 0.2292(3) 0.8525(3) 0.0590(18) Uani 1 1 d . . . . .
C21 C 0.3764(2) 0.3617(3) 0.7579(3) 0.0365(12) Uani 1 1 d . . . . .
C13 C 0.2701(2) 0.5828(2) 0.8778(3) 0.0302(11) Uani 1 1 d . . . . .
C8 C 0.2482(2) 0.5301(3) 0.7713(2) 0.0306(11) Uani 1 1 d . . . . .
C12 C 0.2281(2) 0.4413(2) 0.6980(3) 0.0304(11) Uani 1 1 d . . . . .
C14 C 0.3163(2) 0.6085(2) 0.9344(2) 0.0305(11) Uani 1 1 d . . . . .
C16 C 0.2551(2) 0.2843(3) 0.6212(3) 0.0346(12) Uani 1 1 d . . . . .
O6W O 0.1339(2) 0.4101(3) 0.4516(3) 0.0897(18) Uani 1 1 d . . . . .
H6A H 0.1125 0.3998 0.4831 0.135 Uiso 1 1 d R U . . .
H6B H 0.1090 0.4077 0.4047 0.135 Uiso 1 1 d R U . . .
C5 C 0.4303(2) 0.4441(2) 0.9186(2) 0.0295(11) Uani 1 1 d . . . . .
C4 C 0.4736(2) 0.4033(3) 0.9450(3) 0.0385(13) Uani 1 1 d . . . . .
H3 H 0.4682 0.3610 0.9581 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5249(2) 0.4262(3) 0.9516(3) 0.0413(14) Uani 1 1 d . . . . .
H2 H 0.5549 0.3998 0.9708 0.050 Uiso 1 1 calc R U . . .
C2 C 0.5323(2) 0.4873(3) 0.9302(3) 0.0419(14) Uani 1 1 d . . . . .
H1 H 0.5672 0.5026 0.9340 0.050 Uiso 1 1 calc R U . . .
C1 C 0.4873(2) 0.5267(3) 0.9026(3) 0.0366(13) Uani 1 1 d . . . . .
C11 C 0.1862(2) 0.4750(3) 0.6553(3) 0.0474(15) Uani 1 1 d . . . . .
H9 H 0.1658 0.4560 0.6154 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1746(3) 0.5373(3) 0.6719(3) 0.0562(18) Uani 1 1 d . . . . .
H8 H 0.1453 0.5598 0.6437 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2059(3) 0.5670(3) 0.7300(3) 0.0509(17) Uani 1 1 d . . . . .
H7 H 0.1990 0.6095 0.7410 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3743(2) 0.5848(3) 0.7170(3) 0.0362(12) Uani 1 1 d . . . . .
C23 C 0.3677(2) 0.6527(3) 0.7457(3) 0.0385(13) Uani 1 1 d . . . . .
C17 C 0.3896(2) 0.4732(2) 0.7422(3) 0.0340(12) Uani 1 1 d . . . . .
C18 C 0.4254(2) 0.4582(3) 0.7060(3) 0.0467(15) Uani 1 1 d . . . . .
H4 H 0.4425 0.4911 0.6889 0.056 Uiso 1 1 calc R U . . .
C19 C 0.4349(3) 0.3939(3) 0.6960(3) 0.0598(19) Uani 1 1 d . . . . .
H5 H 0.4586 0.3828 0.6716 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4097(3) 0.3447(3) 0.7217(3) 0.0553(17) Uani 1 1 d . . . . .
H6 H 0.4157 0.3010 0.7141 0.083 Uiso 1 1 calc R U . . .
C7 C 0.3011(2) 0.3782(3) 0.9364(3) 0.0390(13) Uani 1 1 d . . . . .
O1W O 0.4349(3) 0.2796(3) 1.1193(4) 0.113(2) Uani 1 1 d . . . . .
H1A H 0.4279 0.2323 1.1099 0.169 Uiso 1 1 d R U . . .
H1B H 0.4518 0.2806 1.1685 0.169 Uiso 1 1 d R U . . .
O4W O 0.14000(18) 0.2571(2) 0.4859(3) 0.0673(14) Uani 1 1 d . . . . .
H4A H 0.1560 0.2123 0.4880 0.101 Uiso 1 1 d R U . . .
H4B H 0.1328 0.2683 0.5274 0.101 Uiso 1 1 d R U . . .
O8W O 0.1215(4) 0.2717(4) 0.6186(4) 0.072(2) Uani 0.6 1 d . . P . .
H8A H 0.1304 0.2232 0.6194 0.108 Uiso 0.6 1 d R U P . .
H8B H 0.0875 0.2967 0.6052 0.108 Uiso 0.6 1 d R U P . .
O2W O 0.3138(4) 0.2178(3) 1.0684(5) 0.193(5) Uani 1 1 d . . . . .
H2A H 0.2927 0.2164 1.0204 0.290 Uiso 1 1 d R U . . .
H2B H 0.2924 0.1921 1.0923 0.290 Uiso 1 1 d R U . . .
O10W O 0.0376(4) 0.2556(7) 0.3889(7) 0.082(4) Uani 0.4 1 d . . P . .
H10A H 0.0597 0.2376 0.4326 0.123 Uiso 0.4 1 d R U P . .
H10B H -0.0011 0.2547 0.3870 0.123 Uiso 0.4 1 d R U P . .
O12W O 0.2005(7) 0.4639(7) 0.0068(10) 0.119(7) Uani 0.4 1 d . . P . .
H12A H 0.2155 0.4437 -0.0172 0.178 Uiso 0.4 1 d R U P . .
H12B H 0.1805 0.4937 -0.0150 0.178 Uiso 0.4 1 d R U P . .
O11W O 0.1599(7) 0.5648(13) 0.3459(12) 0.127(10) Uani 0.3 1 d . . P . .
H11A H 0.1971 0.5746 0.3467 0.190 Uiso 0.3 1 d R U P . .
H11B H 0.1318 0.5393 0.3283 0.190 Uiso 0.3 1 d R U P . .
O9W O 0.0586(9) 0.3927(16) 0.5196(17) 0.168(13) Uani 0.3 1 d . . P . .
H9A H 0.0409 0.4270 0.5393 0.252 Uiso 0.3 1 d R U P . .
H9B H 0.0402 0.3529 0.4962 0.252 Uiso 0.3 1 d R U P . .
O13W O 0.1006(13) 0.4483(17) 0.3101(12) 0.20(2) Uani 0.3 1 d . . P . .
H13A H 0.0853 0.4634 0.2631 0.303 Uiso 0.3 1 d R U P . .
H13B H 0.1349 0.4249 0.3147 0.303 Uiso 0.3 1 d R U P . .


_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
Cu3 O15 1.951(4) . ?
Cu3 O7W 1.981(4) . ?
Cu3 N9 2.001(5) . ?
Cu3 N6 2.006(4) . ?
Cu3 O9 2.190(4) . ?
Cu3 Cu2 3.0199(9) . ?
Cu2 N3 1.931(4) . ?
Cu2 O3 1.966(4) . ?
Cu2 N4 1.971(4) . ?
Cu2 N7 1.976(4) . ?
Cu2 Cu1 2.8812(9) . ?
Cu1 O6 1.957(3) . ?
Cu1 N8 1.986(4) . ?
Cu1 N1 2.037(4) . ?
Cu1 N5 2.076(4) . ?
Cu1 O12 2.165(4) . ?
O5 C14 1.241(6) . ?
O5 Ca2 2.467(4) 6_566 ?
Ca2 O8 2.397(4) 7_556 ?
Ca2 O7 2.410(4) . ?
Ca2 O6W 2.423(5) . ?
Ca2 O4 2.463(4) 6_565 ?
Ca2 O5 2.467(4) 6_565 ?
Ca2 O8 2.482(4) . ?
Ca2 O4W 2.489(5) . ?
Ca2 O5W 2.563(5) . ?
Ca1 O2W 2.314(6) . ?
Ca1 O3W 2.375(6) . ?
Ca1 O1W 2.369(6) . ?
Ca1 O10 2.402(4) 6_566 ?
Ca1 O1 2.402(4) . ?
Ca1 O11 2.430(4) 6_566 ?
Ca1 O2 2.435(4) . ?
Ca1 H1A 2.7561 . ?
Ca1 H2A 2.7508 . ?
O14 C25 1.223(8) . ?
O15 C25 1.278(8) . ?
O6 C14 1.265(6) . ?
N6 C15 1.334(6) . ?
N6 C12 1.409(6) . ?
O7 C15 1.248(6) . ?
O4 C13 1.250(6) . ?
O4 Ca2 2.463(4) 6_566 ?
O8 C16 1.257(6) . ?
O8 Ca2 2.397(4) 7_556 ?
O9 C16 1.249(6) . ?
O5W H5A 0.9877 . ?
O5W H5B 0.9988 . ?
N3 C6 1.314(6) . ?
N3 C5 1.408(6) . ?
N8 C22 1.314(7) . ?
N8 C17 1.405(6) . ?
O12 C23 1.256(6) . ?
O10 C22 1.249(6) . ?
O10 Ca1 2.402(4) 6_565 ?
N2 C1 1.378(7) . ?
N2 H1N 0.8600 . ?
N2 H2N 0.8600 . ?
O11 C23 1.253(6) . ?
O11 Ca1 2.430(4) 6_565 ?
O1 C6 1.255(6) . ?
O2 C7 1.246(6) . ?
O3 C7 1.265(6) . ?
N9 C24 1.328(8) . ?
N9 C21 1.401(7) . ?
N7 C21 1.351(6) . ?
N7 C17 1.351(6) . ?
N5 C13 1.341(6) . ?
N5 C8 1.395(6) . ?
N4 C12 1.339(6) . ?
N4 C8 1.336(6) . ?
C15 C16 1.531(7) . ?
N1 C1 1.349(6) . ?
N1 C5 1.367(6) . ?
C6 C7 1.530(7) . ?
O3W H3A 0.8708 . ?
O3W H3B 0.8285 . ?
O7W H7B 0.9935 . ?
O7W H7A 0.9929 . ?
C24 O13 1.212(8) . ?
C24 C25 1.539(10) . ?
C21 C20 1.343(8) . ?
C13 C14 1.504(7) . ?
C8 C9 1.396(8) . ?
C12 C11 1.368(7) . ?
O6W H6A 0.9971 . ?
O6W H6B 1.0037 . ?
C5 C4 1.372(7) . ?
C4 C3 1.370(8) . ?
C4 H3 0.9300 . ?
C3 C2 1.360(8) . ?
C3 H2 0.9300 . ?
C2 C1 1.390(8) . ?
C2 H1 0.9300 . ?
C11 C10 1.375(8) . ?
C11 H9 0.9300 . ?
C10 C9 1.386(8) . ?
C10 H8 0.9300 . ?
C9 H7 0.9300 . ?
C22 C23 1.542(7) . ?
C22 Ca1 3.186(5) 6_565 ?
C23 Ca1 3.216(6) 6_565 ?
C17 C18 1.388(7) . ?
C18 C19 1.364(8) . ?
C18 H4 0.9300 . ?
C19 C20 1.386(9) . ?
C19 H5 0.9300 . ?
C20 H6 0.9300 . ?
O1W H1A 0.9930 . ?
O1W H1B 0.9940 . ?
O4W H4A 0.9992 . ?
O4W H4B 0.9670 . ?
O8W H8A 1.0167 . ?
O8W H8B 0.9818 . ?
O2W H2A 0.9919 . ?
O2W H2B 0.9957 . ?
O10W H10A 0.9932 . ?
O10W H10B 0.9861 . ?
O12W H12A 0.8286 . ?
O12W H12B 0.8396 . ?
O11W H11A 0.9740 . ?
O11W H11B 0.8785 . ?
O9W H9A 0.9899 . ?
O9W H9B 0.9937 . ?
O13W H13A 0.9944 . ?
O13W H13B 0.9834 . ?

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
O15 Cu3 O7W 90.55(19) . . ?
O15 Cu3 N9 82.00(19) . . ?
O7W Cu3 N9 165.09(19) . . ?
O15 Cu3 N6 177.91(19) . . ?
O7W Cu3 N6 87.58(18) . . ?
N9 Cu3 N6 100.03(18) . . ?
O15 Cu3 O9 99.04(17) . . ?
O7W Cu3 O9 101.37(19) . . ?
N9 Cu3 O9 92.57(18) . . ?
N6 Cu3 O9 80.43(15) . . ?
O15 Cu3 Cu2 105.98(13) . . ?
O7W Cu3 Cu2 110.77(14) . . ?
N9 Cu3 Cu2 59.70(13) . . ?
N6 Cu3 Cu2 75.58(12) . . ?
O9 Cu3 Cu2 138.52(12) . . ?
N3 Cu2 O3 84.03(15) . . ?
N3 Cu2 N4 159.73(17) . . ?
O3 Cu2 N4 94.61(16) . . ?
N3 Cu2 N7 96.23(17) . . ?
O3 Cu2 N7 153.22(17) . . ?
N4 Cu2 N7 93.98(16) . . ?
N3 Cu2 Cu1 73.95(12) . . ?
O3 Cu2 Cu1 124.85(12) . . ?
N4 Cu2 Cu1 90.63(12) . . ?
N7 Cu2 Cu1 80.33(12) . . ?
N3 Cu2 Cu3 119.28(12) . . ?
O3 Cu2 Cu3 71.51(12) . . ?
N4 Cu2 Cu3 78.94(12) . . ?
N7 Cu2 Cu3 85.36(12) . . ?
Cu1 Cu2 Cu3 161.67(3) . . ?
O6 Cu1 N8 169.12(17) . . ?
O6 Cu1 N1 93.75(16) . . ?
N8 Cu1 N1 91.39(17) . . ?
O6 Cu1 N5 81.78(15) . . ?
N8 Cu1 N5 100.75(17) . . ?
N1 Cu1 N5 137.70(17) . . ?
O6 Cu1 O12 90.02(15) . . ?
N8 Cu1 O12 79.14(15) . . ?
N1 Cu1 O12 123.24(17) . . ?
N5 Cu1 O12 98.90(17) . . ?
O6 Cu1 Cu2 111.41(11) . . ?
N8 Cu1 Cu2 78.77(12) . . ?
N1 Cu1 Cu2 82.32(12) . . ?
N5 Cu1 Cu2 61.10(12) . . ?
O12 Cu1 Cu2 146.38(11) . . ?
C14 O5 Ca2 118.7(3) . 6_566 ?
O8 Ca2 O7 131.85(13) 7_556 . ?
O8 Ca2 O6W 149.16(19) 7_556 . ?
O7 Ca2 O6W 74.29(18) . . ?
O8 Ca2 O4 100.97(13) 7_556 6_565 ?
O7 Ca2 O4 111.93(14) . 6_565 ?
O6W Ca2 O4 77.78(17) . 6_565 ?
O8 Ca2 O5 78.16(13) 7_556 6_565 ?
O7 Ca2 O5 84.42(14) . 6_565 ?
O6W Ca2 O5 126.45(19) . 6_565 ?
O4 Ca2 O5 65.60(12) 6_565 6_565 ?
O8 Ca2 O8 67.02(13) 7_556 . ?
O7 Ca2 O8 65.60(12) . . ?
O6W Ca2 O8 130.35(16) . . ?
O4 Ca2 O8 143.73(13) 6_565 . ?
O5 Ca2 O8 78.28(12) 6_565 . ?
O8 Ca2 O4W 80.89(15) 7_556 . ?
O7 Ca2 O4W 93.61(17) . . ?
O6W Ca2 O4W 81.39(19) . . ?
O4 Ca2 O4W 140.73(15) 6_565 . ?
O5 Ca2 O4W 149.67(14) 6_565 . ?
O8 Ca2 O4W 73.45(14) . . ?
O8 Ca2 O5W 77.24(15) 7_556 . ?
O7 Ca2 O5W 146.97(17) . . ?
O6W Ca2 O5W 73.68(19) . . ?
O4 Ca2 O5W 68.54(15) 6_565 . ?
O5 Ca2 O5W 121.69(15) 6_565 . ?
O8 Ca2 O5W 134.44(16) . . ?
O4W Ca2 O5W 73.82(17) . . ?
O2W Ca1 O3W 89.0(4) . . ?
O2W Ca1 O1W 87.5(3) . . ?
O3W Ca1 O1W 155.5(2) . . ?
O2W Ca1 O10 153.0(3) . 6_566 ?
O3W Ca1 O10 81.1(2) . 6_566 ?
O1W Ca1 O10 91.2(2) . 6_566 ?
O2W Ca1 O1 123.1(3) . . ?
O3W Ca1 O1 124.6(2) . . ?
O1W Ca1 O1 76.81(18) . . ?
O10 Ca1 O1 82.63(14) 6_566 . ?
O2W Ca1 O11 85.7(3) . 6_566 ?
O3W Ca1 O11 75.59(18) . 6_566 ?
O1W Ca1 O11 79.9(2) . 6_566 ?
O10 Ca1 O11 67.58(13) 6_566 6_566 ?
O1 Ca1 O11 141.52(14) . 6_566 ?
O2W Ca1 O2 85.0(2) . . ?
O3W Ca1 O2 73.60(18) . . ?
O1W Ca1 O2 130.2(2) . . ?
O10 Ca1 O2 115.59(16) 6_566 . ?
O1 Ca1 O2 66.88(12) . . ?
O11 Ca1 O2 147.90(15) 6_566 . ?
O2W Ca1 H1A 67.0 . . ?
O3W Ca1 H1A 147.4 . . ?
O1W Ca1 H1A 20.6 . . ?
O10 Ca1 H1A 110.1 6_566 . ?
O1 Ca1 H1A 87.7 . . ?
O11 Ca1 H1A 80.7 6_566 . ?
O2 Ca1 H1A 122.9 . . ?
O2W Ca1 H2A 20.3 . . ?
O3W Ca1 H2A 87.2 . . ?
O1W Ca1 H2A 97.6 . . ?
O10 Ca1 H2A 167.3 6_566 . ?
O1 Ca1 H2A 108.3 . . ?
O11 Ca1 H2A 104.8 6_566 . ?
O2 Ca1 H2A 65.0 . . ?
H1A Ca1 H2A 77.6 . . ?
C25 O15 Cu3 115.1(4) . . ?
C14 O6 Cu1 115.3(3) . . ?
C15 N6 C12 120.0(4) . . ?
C15 N6 Cu3 114.9(3) . . ?
C12 N6 Cu3 124.4(3) . . ?
C15 O7 Ca2 120.4(3) . . ?
C13 O4 Ca2 118.0(3) . 6_566 ?
C16 O8 Ca2 128.5(3) . 7_556 ?
C16 O8 Ca2 118.1(3) . . ?
Ca2 O8 Ca2 112.98(13) 7_556 . ?
C16 O9 Cu3 109.8(3) . . ?
Ca2 O5W H5A 109.0 . . ?
Ca2 O5W H5B 126.9 . . ?
H5A O5W H5B 124.0 . . ?
C6 N3 C5 121.4(4) . . ?
C6 N3 Cu2 114.0(3) . . ?
C5 N3 Cu2 124.0(3) . . ?
C22 N8 C17 119.3(4) . . ?
C22 N8 Cu1 117.0(3) . . ?
C17 N8 Cu1 123.5(3) . . ?
C23 O12 Cu1 110.7(3) . . ?
C22 O10 Ca1 118.1(3) . 6_565 ?
C1 N2 H1N 120.0 . . ?
C1 N2 H2N 120.0 . . ?
H1N N2 H2N 120.0 . . ?
C23 O11 Ca1 118.1(3) . 6_565 ?
C6 O1 Ca1 119.8(3) . . ?
C7 O2 Ca1 119.2(3) . . ?
C7 O3 Cu2 111.5(3) . . ?
C24 N9 C21 118.3(5) . . ?
C24 N9 Cu3 113.9(4) . . ?
C21 N9 Cu3 126.4(4) . . ?
C21 N7 C17 120.2(4) . . ?
C21 N7 Cu2 111.2(3) . . ?
C17 N7 Cu2 128.5(3) . . ?
C13 N5 C8 121.5(4) . . ?
C13 N5 Cu1 110.8(3) . . ?
C8 N5 Cu1 127.3(3) . . ?
C12 N4 C8 121.6(4) . . ?
C12 N4 Cu2 129.6(3) . . ?
C8 N4 Cu2 108.7(3) . . ?
O7 C15 N6 127.2(5) . . ?
O7 C15 C16 117.7(4) . . ?
N6 C15 C16 115.1(4) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Cu1 122.1(4) . . ?
C5 N1 Cu1 120.2(3) . . ?
O1 C6 N3 130.6(5) . . ?
O1 C6 C7 117.3(4) . . ?
N3 C6 C7 112.1(4) . . ?
Ca1 O3W H3A 119.1 . . ?
Ca1 O3W H3B 130.9 . . ?
H3A O3W H3B 107.8 . . ?
Cu3 O7W H7B 112.5 . . ?
Cu3 O7W H7A 124.4 . . ?
H7B O7W H7A 122.1 . . ?
O13 C24 N9 129.4(7) . . ?
O13 C24 C25 119.4(6) . . ?
N9 C24 C25 111.3(6) . . ?
O14 C25 O15 123.8(7) . . ?
O14 C25 C24 119.9(7) . . ?
O15 C25 C24 116.3(5) . . ?
N7 C21 C20 121.6(5) . . ?
N7 C21 N9 112.0(4) . . ?
C20 C21 N9 126.4(5) . . ?
O4 C13 N5 127.8(5) . . ?
O4 C13 C14 118.3(4) . . ?
N5 C13 C14 113.9(4) . . ?
N4 C8 C9 120.9(5) . . ?
N4 C8 N5 114.2(4) . . ?
C9 C8 N5 124.8(5) . . ?
N4 C12 C11 120.1(5) . . ?
N4 C12 N6 114.2(4) . . ?
C11 C12 N6 125.7(5) . . ?
O5 C14 O6 124.5(5) . . ?
O5 C14 C13 117.5(4) . . ?
O6 C14 C13 117.9(4) . . ?
O9 C16 O8 125.6(5) . . ?
O9 C16 C15 119.1(5) . . ?
O8 C16 C15 115.3(4) . . ?
Ca2 O6W H6A 110.6 . . ?
Ca2 O6W H6B 110.4 . . ?
H6A O6W H6B 108.4 . . ?
C4 C5 N1 122.6(5) . . ?
C4 C5 N3 123.9(5) . . ?
N1 C5 N3 113.5(4) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H3 120.7 . . ?
C3 C4 H3 120.7 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H1 120.4 . . ?
C1 C2 H1 120.4 . . ?
N1 C1 N2 117.1(5) . . ?
N1 C1 C2 121.6(5) . . ?
N2 C1 C2 121.3(5) . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H9 120.3 . . ?
C12 C11 H9 120.3 . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H8 119.6 . . ?
C9 C10 H8 119.6 . . ?
C8 C9 C10 117.0(5) . . ?
C8 C9 H7 121.5 . . ?
C10 C9 H7 121.5 . . ?
O10 C22 N8 128.8(5) . . ?
O10 C22 C23 117.4(5) . . ?
N8 C22 C23 113.8(4) . . ?
N8 C22 Ca1 165.0(4) . 6_565 ?
C23 C22 Ca1 77.1(3) . 6_565 ?
O11 C23 O12 126.5(5) . . ?
O11 C23 C22 116.8(5) . . ?
O12 C23 C22 116.7(5) . . ?
O12 C23 Ca1 168.3(4) . 6_565 ?
C22 C23 Ca1 75.0(3) . 6_565 ?
N7 C17 C18 120.3(5) . . ?
N7 C17 N8 114.0(4) . . ?
C18 C17 N8 125.5(5) . . ?
C19 C18 C17 118.3(5) . . ?
C19 C18 H4 120.9 . . ?
C17 C18 H4 120.9 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H5 119.5 . . ?
C20 C19 H5 119.5 . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 H6 120.7 . . ?
C19 C20 H6 120.7 . . ?
O2 C7 O3 125.9(5) . . ?
O2 C7 C6 116.7(5) . . ?
O3 C7 C6 117.4(4) . . ?
Ca1 O1W H1A 102.2 . . ?
Ca1 O1W H1B 111.8 . . ?
H1A O1W H1B 102.9 . . ?
Ca2 O4W H4A 106.5 . . ?
Ca2 O4W H4B 109.2 . . ?
H4A O4W H4B 111.3 . . ?
H8A O8W H8B 133.5 . . ?
Ca1 O2W H2A 105.5 . . ?
Ca1 O2W H2B 129.0 . . ?
H2A O2W H2B 105.8 . . ?
H10A O10W H10B 109.3 . . ?
H12A O12W H12B 110.7 . . ?
H11A O11W H11B 144.4 . . ?
H9A O9W H9B 124.9 . . ?
H13A O13W H13B 109.4 . . ?

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
Ca2 O7 C15 N6 -174.5(4) . . . . ?
Ca2 O7 C15 C16 8.2(7) . . . . ?
C12 N6 C15 O7 5.8(8) . . . . ?
Cu3 N6 C15 O7 176.6(5) . . . . ?
C12 N6 C15 C16 -176.7(4) . . . . ?
Cu3 N6 C15 C16 -6.0(6) . . . . ?
Ca1 O1 C6 N3 -179.4(5) . . . . ?
Ca1 O1 C6 C7 -1.1(6) . . . . ?
C5 N3 C6 O1 2.9(9) . . . . ?
Cu2 N3 C6 O1 174.1(5) . . . . ?
C5 N3 C6 C7 -175.5(4) . . . . ?
Cu2 N3 C6 C7 -4.3(6) . . . . ?
C21 N9 C24 O13 1.6(11) . . . . ?
Cu3 N9 C24 O13 169.0(7) . . . . ?
C21 N9 C24 C25 -179.9(5) . . . . ?
Cu3 N9 C24 C25 -12.5(7) . . . . ?
Cu3 O15 C25 O14 -179.1(7) . . . . ?
Cu3 O15 C25 C24 1.7(8) . . . . ?
O13 C24 C25 O14 6.8(12) . . . . ?
N9 C24 C25 O14 -171.9(7) . . . . ?
O13 C24 C25 O15 -173.9(7) . . . . ?
N9 C24 C25 O15 7.4(9) . . . . ?
C17 N7 C21 C20 0.8(8) . . . . ?
Cu2 N7 C21 C20 -177.3(5) . . . . ?
C17 N7 C21 N9 -177.2(5) . . . . ?
Cu2 N7 C21 N9 4.7(5) . . . . ?
C24 N9 C21 N7 -128.8(6) . . . . ?
Cu3 N9 C21 N7 65.5(6) . . . . ?
C24 N9 C21 C20 53.4(9) . . . . ?
Cu3 N9 C21 C20 -112.3(7) . . . . ?
Ca2 O4 C13 N5 -168.1(4) 6_566 . . . ?
Ca2 O4 C13 C14 11.3(6) 6_566 . . . ?
C8 N5 C13 O4 3.0(8) . . . . ?
Cu1 N5 C13 O4 176.1(5) . . . . ?
C8 N5 C13 C14 -176.3(4) . . . . ?
Cu1 N5 C13 C14 -3.3(5) . . . . ?
C12 N4 C8 C9 4.1(8) . . . . ?
Cu2 N4 C8 C9 -178.5(5) . . . . ?
C12 N4 C8 N5 -173.0(4) . . . . ?
Cu2 N4 C8 N5 4.4(5) . . . . ?
C13 N5 C8 N4 -130.5(5) . . . . ?
Cu1 N5 C8 N4 57.7(6) . . . . ?
C13 N5 C8 C9 52.6(8) . . . . ?
Cu1 N5 C8 C9 -119.2(5) . . . . ?
C8 N4 C12 C11 -3.8(8) . . . . ?
Cu2 N4 C12 C11 179.4(4) . . . . ?
C8 N4 C12 N6 177.0(4) . . . . ?
Cu2 N4 C12 N6 0.2(7) . . . . ?
C15 N6 C12 N4 -149.5(5) . . . . ?
Cu3 N6 C12 N4 40.7(6) . . . . ?
C15 N6 C12 C11 31.4(8) . . . . ?
Cu3 N6 C12 C11 -138.4(5) . . . . ?
Ca2 O5 C14 O6 169.7(4) 6_566 . . . ?
Ca2 O5 C14 C13 -9.8(6) 6_566 . . . ?
Cu1 O6 C14 O5 -174.2(4) . . . . ?
Cu1 O6 C14 C13 5.3(6) . . . . ?
O4 C13 C14 O5 -1.0(7) . . . . ?
N5 C13 C14 O5 178.4(5) . . . . ?
O4 C13 C14 O6 179.4(5) . . . . ?
N5 C13 C14 O6 -1.1(7) . . . . ?
Cu3 O9 C16 O8 173.3(4) . . . . ?
Cu3 O9 C16 C15 -7.3(6) . . . . ?
Ca2 O8 C16 O9 -10.1(8) 7_556 . . . ?
Ca2 O8 C16 O9 162.1(5) . . . . ?
Ca2 O8 C16 C15 170.5(3) 7_556 . . . ?
Ca2 O8 C16 C15 -17.4(6) . . . . ?
O7 C15 C16 O9 -172.9(5) . . . . ?
N6 C15 C16 O9 9.4(7) . . . . ?
O7 C15 C16 O8 6.6(7) . . . . ?
N6 C15 C16 O8 -171.1(5) . . . . ?
C1 N1 C5 C4 -3.0(7) . . . . ?
Cu1 N1 C5 C4 173.7(4) . . . . ?
C1 N1 C5 N3 178.5(4) . . . . ?
Cu1 N1 C5 N3 -4.7(6) . . . . ?
C6 N3 C5 C4 44.4(7) . . . . ?
Cu2 N3 C5 C4 -125.9(5) . . . . ?
C6 N3 C5 N1 -137.2(5) . . . . ?
Cu2 N3 C5 N1 52.5(5) . . . . ?
N1 C5 C4 C3 3.2(8) . . . . ?
N3 C5 C4 C3 -178.5(5) . . . . ?
C5 C4 C3 C2 -2.2(8) . . . . ?
C4 C3 C2 C1 1.1(8) . . . . ?
C5 N1 C1 N2 -179.5(5) . . . . ?
Cu1 N1 C1 N2 3.8(6) . . . . ?
C5 N1 C1 C2 1.8(7) . . . . ?
Cu1 N1 C1 C2 -174.9(4) . . . . ?
C3 C2 C1 N1 -0.9(8) . . . . ?
C3 C2 C1 N2 -179.6(5) . . . . ?
N4 C12 C11 C10 0.6(9) . . . . ?
N6 C12 C11 C10 179.7(6) . . . . ?
C12 C11 C10 C9 2.2(11) . . . . ?
N4 C8 C9 C10 -1.2(9) . . . . ?
N5 C8 C9 C10 175.6(6) . . . . ?
C11 C10 C9 C8 -1.9(11) . . . . ?
Ca1 O10 C22 N8 163.9(5) 6_565 . . . ?
Ca1 O10 C22 C23 -16.5(7) 6_565 . . . ?
C17 N8 C22 O10 6.9(9) . . . . ?
Cu1 N8 C22 O10 -177.9(5) . . . . ?
C17 N8 C22 C23 -172.6(5) . . . . ?
Cu1 N8 C22 C23 2.6(6) . . . . ?
C17 N8 C22 Ca1 52.2(17) . . . 6_565 ?
Cu1 N8 C22 Ca1 -132.5(13) . . . 6_565 ?
Ca1 O11 C23 O12 -179.5(5) 6_565 . . . ?
Ca1 O11 C23 C22 2.0(6) 6_565 . . . ?
Cu1 O12 C23 O11 164.5(5) . . . . ?
Cu1 O12 C23 C22 -16.9(6) . . . . ?
Cu1 O12 C23 Ca1 162.8(18) . . . 6_565 ?
O10 C22 C23 O11 9.8(8) . . . . ?
N8 C22 C23 O11 -170.6(5) . . . . ?
Ca1 C22 C23 O11 -1.4(4) 6_565 . . . ?
O10 C22 C23 O12 -168.9(5) . . . . ?
N8 C22 C23 O12 10.7(7) . . . . ?
Ca1 C22 C23 O12 179.9(5) 6_565 . . . ?
O10 C22 C23 Ca1 11.2(5) . . . 6_565 ?
N8 C22 C23 Ca1 -169.2(5) . . . 6_565 ?
C21 N7 C17 C18 -2.5(8) . . . . ?
Cu2 N7 C17 C18 175.3(4) . . . . ?
C21 N7 C17 N8 -177.7(5) . . . . ?
Cu2 N7 C17 N8 0.0(7) . . . . ?
C22 N8 C17 N7 -148.5(5) . . . . ?
Cu1 N8 C17 N7 36.6(6) . . . . ?
C22 N8 C17 C18 36.5(8) . . . . ?
Cu1 N8 C17 C18 -138.4(5) . . . . ?
N7 C17 C18 C19 2.3(9) . . . . ?
N8 C17 C18 C19 176.9(6) . . . . ?
C17 C18 C19 C20 -0.4(11) . . . . ?
N7 C21 C20 C19 1.1(10) . . . . ?
N9 C21 C20 C19 178.7(6) . . . . ?
C18 C19 C20 C21 -1.2(11) . . . . ?
Ca1 O2 C7 O3 -175.9(5) . . . . ?
Ca1 O2 C7 C6 3.5(7) . . . . ?
Cu2 O3 C7 O2 -171.3(5) . . . . ?
Cu2 O3 C7 C6 9.2(6) . . . . ?
O1 C6 C7 O2 -1.7(8) . . . . ?
N3 C6 C7 O2 177.0(5) . . . . ?
O1 C6 C7 O3 177.8(5) . . . . ?
N3 C6 C7 O3 -3.5(7) . . . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.120



# start Validation Reply Form
_vrf_PLAT242_Ca_Cu3L2L1          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Ca1 Check 
RESPONSE: This error message appears beacause the presence of a 
slight disorder involving oxigen atoms from water molecules coordinate 
to Ca atoms. 
;
_vrf_PLAT420_Ca_Cu3L2L1          
;
PROBLEM: D-H Without Acceptor       O1W      --H1A            Please Check 
RESPONSE: This is because some water molecules have their hydrogen pointed towards void. So there are acceptors, but their low electronic density peaks were removed by squeeze.    
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Cu2L2Srox
_database_code_depnum_ccdc_archive 'CCDC 1530055'
_audit_update_record             
;
2018-06-28 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H69 Cu4 N12 O56.50 Sr4.50'
_chemical_formula_weight         2246.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.26030(10)
_cell_length_b                   13.1593(3)
_cell_length_c                   24.1169(6)
_cell_angle_alpha                79.244(2)
_cell_angle_beta                 87.2880(10)
_cell_angle_gamma                77.0270(10)
_cell_volume                     1902.02(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.35

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29169
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.615
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6935
_reflns_number_gt                5928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEPIII (Farrugia, 2012), Mercury (Macrae, 2008)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)
;
_refine_special_details          
;
Although the refinement with Ca2+ in the position of Sr3 led to minor errors in statistics parameters, this element is absent in the crystal structure. This was verified by EDS (Energy Dispersive Spectroscopy) and ICP-OES (Inductively Coupled Plasma Optical Emission Spectrometry), proving there's no Ca2+ in this sample. Sr3 shares a site with O16W, both with s.o.f 0.25

Moreover, highest peaks with possible assignment as water molecules was done, however this led to low site occupancy factor (0.3 approximately) and error message of high ADP. Besides, it was not possible to include hydrogen atom to this new water molecules, due to proximity to other oxygen or hydrogen atoms from other water molecules.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+5.0635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6935
_refine_ls_number_parameters     529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16269(9) 0.90314(5) 0.27713(2) 0.03195(16) Uani 1 1 d . . . . .
Cu2 Cu 0.39364(11) 0.39924(5) 0.23493(3) 0.03588(16) Uani 1 1 d . . . . .
O3 O -0.0998(6) 1.0057(3) 0.24475(15) 0.0480(10) Uani 1 1 d . . . . .
O12 O 0.3669(7) 0.2786(3) 0.29480(15) 0.0493(10) Uani 1 1 d . . . . .
O11 O 0.4661(7) 0.2098(3) 0.38378(15) 0.0488(10) Uani 1 1 d . . . . .
O8 O 0.1616(6) 0.9092(3) 0.44004(15) 0.0447(9) Uani 1 1 d . . . . .
O9 O 0.0683(6) 0.9475(3) 0.34979(14) 0.0422(9) Uani 1 1 d . . . . .
O2 O -0.2762(6) 1.0649(3) 0.16373(15) 0.0446(9) Uani 1 1 d . . . . .
N1 N 0.2903(6) 0.6935(3) 0.18404(16) 0.0309(9) Uani 1 1 d . . . . .
N3 N 0.3603(7) 0.5185(3) 0.17049(17) 0.0336(9) Uani 1 1 d . . . . .
O4 O 0.1976(7) 0.5692(3) 0.08270(16) 0.0520(10) Uani 1 1 d . . . . .
O1 O 0.0194(6) 0.9223(3) 0.11553(14) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.0416(8) 0.9251(4) 0.16657(19) 0.0302(10) Uani 1 1 d . . . . .
C7 C -0.1269(8) 1.0061(4) 0.1933(2) 0.0333(11) Uani 1 1 d . . . . .
N2 N 0.1922(6) 0.8655(3) 0.20148(16) 0.0309(9) Uani 1 1 d . . . . .
C1 C 0.3472(7) 0.7859(4) 0.17936(18) 0.0280(10) Uani 1 1 d . . . . .
C5 C 0.4310(8) 0.6157(4) 0.16424(19) 0.0306(10) Uani 1 1 d . . . . .
C18 C 0.4573(9) 0.2784(4) 0.3407(2) 0.0388(12) Uani 1 1 d . . . . .
C17 C 0.5584(8) 0.3740(4) 0.3424(2) 0.0326(11) Uani 1 1 d . . . . .
O10 O 0.6486(6) 0.3772(3) 0.38670(14) 0.0383(8) Uani 1 1 d . . . . .
N6 N 0.5336(7) 0.4432(3) 0.29474(16) 0.0315(9) Uani 1 1 d . . . . .
C14 C 0.6117(7) 0.5373(4) 0.29289(19) 0.0285(10) Uani 1 1 d . . . . .
C13 C 0.8211(8) 0.5436(4) 0.2746(2) 0.0387(12) Uani 1 1 d . . . . .
H13 H 0.9164 0.4856 0.2636 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8865(8) 0.6372(4) 0.2730(2) 0.0416(13) Uani 1 1 d . . . . .
H12 H 1.0267 0.6436 0.2607 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7405(8) 0.7215(4) 0.2899(2) 0.0351(11) Uani 1 1 d . . . . .
H11 H 0.7805 0.7857 0.2892 0.042 Uiso 1 1 calc R U . . .
C10 C 0.5342(7) 0.7085(4) 0.30791(18) 0.0271(10) Uani 1 1 d . . . . .
N4 N 0.4691(6) 0.6179(3) 0.30982(15) 0.0257(8) Uani 1 1 d . . . . .
N5 N 0.3749(6) 0.7932(3) 0.32411(16) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.3632(7) 0.8000(4) 0.37812(19) 0.0286(10) Uani 1 1 d . . . . .
O7 O 0.4759(5) 0.7411(3) 0.41771(14) 0.0359(8) Uani 1 1 d . . . . .
O6 O 0.2096(7) 0.3458(3) 0.18830(16) 0.0479(10) Uani 1 1 d . . . . .
C9 C 0.1589(10) 0.4050(4) 0.1410(2) 0.0426(13) Uani 1 1 d . . . . .
O5 O 0.0460(10) 0.3876(4) 0.1052(2) 0.0709(14) Uani 1 1 d . . . . .
C8 C 0.2444(9) 0.5075(4) 0.1288(2) 0.0367(11) Uani 1 1 d . . . . .
C4 C 0.6294(9) 0.6281(4) 0.1396(2) 0.0445(13) Uani 1 1 d . . . . .
H4 H 0.7243 0.5722 0.1265 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6830(9) 0.7255(5) 0.1347(3) 0.0484(14) Uani 1 1 d . . . . .
H3 H 0.8145 0.7366 0.1178 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5409(9) 0.8057(4) 0.1551(2) 0.0404(12) Uani 1 1 d . . . . .
H2 H 0.5743 0.8718 0.1526 0.048 Uiso 1 1 calc R U . . .
O4W O 0.3749(9) 1.0356(4) 0.2605(2) 0.0760(14) Uani 1 1 d . . . . .
H4A H 0.2917 1.0971 0.2527 0.114 Uiso 1 1 d R U . . .
H4B H 0.4879 1.0351 0.2395 0.114 Uiso 1 1 d R U . . .
O2X O -0.5379(5) 1.0875(3) 0.04729(17) 0.0481(10) Uani 1 1 d . . . . .
O1X O 0.2149(5) 1.0283(3) 0.00659(14) 0.0319(7) Uani 1 1 d . . . . .
O9W O 0.1113(8) 0.6691(5) 0.4912(2) 0.0785(16) Uani 1 1 d . . . . .
H9A H 0.1921 0.5926 0.4980 0.118 Uiso 1 1 d R U . . .
H9B H 0.0880 0.6826 0.4558 0.118 Uiso 1 1 d R U . . .
Sr2 Sr 0.37602(7) 0.76401(4) 0.52200(2) 0.03183(13) Uani 1 1 d . . . . .
C16 C 0.1849(8) 0.8927(4) 0.3913(2) 0.0327(11) Uani 1 1 d . . . . .
Sr1 Sr -0.14948(6) 1.10158(3) 0.05684(2) 0.02707(13) Uani 1 1 d . . . . .
O1W O 0.1326(6) 1.1551(3) 0.11858(19) 0.0568(11) Uani 1 1 d . . . . .
H1A H 0.1189 1.2215 0.1157 0.085 Uiso 1 1 d R U . . .
H1B H 0.2453 1.1323 0.0995 0.085 Uiso 1 1 d R U . . .
O2W O -0.1799(9) 1.2158(3) -0.04191(16) 0.0627(13) Uani 1 1 d . . . . .
H2A H -0.2524 1.2914 -0.0523 0.094 Uiso 1 1 d R U . . .
H2B H -0.1961 1.1891 -0.0770 0.094 Uiso 1 1 d R U . . .
O8W O 0.7135(7) 0.6099(4) 0.52478(18) 0.0646(13) Uani 1 1 d . . . . .
H8A H 0.6721 0.5606 0.5477 0.097 Uiso 1 1 d R U . . .
H8B H 0.8435 0.6291 0.5409 0.097 Uiso 1 1 d R U . . .
O6W O 0.0307(8) 0.8707(4) 0.56581(19) 0.0630(12) Uani 1 1 d . . . . .
H6A H -0.0952 0.8357 0.5677 0.095 Uiso 1 1 d R U . . .
H6B H -0.0101 0.9379 0.5586 0.095 Uiso 1 1 d R U . . .
O7W O 0.6364(8) 0.8911(4) 0.4914(2) 0.0750(14) Uani 1 1 d . . . . .
H7A H 0.5828 0.9538 0.4620 0.112 Uiso 1 1 d R U . . .
H7B H 0.7866 0.8794 0.4740 0.112 Uiso 1 1 d R U . . .
O3W O -0.3615(10) 1.2823(4) 0.0811(3) 0.0965(19) Uani 1 1 d . . . . .
H3A H -0.5100 1.2916 0.0640 0.145 Uiso 1 1 d R U . . .
H3B H -0.3711 1.2720 0.1168 0.145 Uiso 1 1 d R U . . .
C1X C -0.5940(7) 1.0337(4) 0.01563(19) 0.0275(10) Uani 1 1 d . . . . .
O11W O 0.8243(6) 0.4296(3) 0.60299(15) 0.0464(9) Uani 1 1 d . . . . .
H11A H 0.9820 0.4298 0.6032 0.070 Uiso 1 1 d R U . . .
H11B H 0.7518 0.4565 0.6369 0.070 Uiso 1 1 d R U . . .
O12W O 0.6002(7) 0.9962(4) 0.3699(2) 0.0685(13) Uani 1 1 d . . . . .
H12A H 0.5568 1.0606 0.3738 0.103 Uiso 1 1 d R U . . .
H12B H 0.7575 0.9714 0.3798 0.103 Uiso 1 1 d R U . . .
O5W O 0.7176(9) 0.2820(4) 0.2030(2) 0.0767(14) Uani 1 1 d . . . . .
H5A H 0.7943 0.2475 0.2390 0.115 Uiso 1 1 d R U . . .
H5B H 0.8092 0.3152 0.1853 0.115 Uiso 1 1 d R U . . .
O13W O 0.0248(8) 0.8081(4) 0.6901(2) 0.0764(14) Uani 1 1 d . . . . .
H13A H -0.0585 0.8151 0.6622 0.115 Uiso 1 1 d R U . . .
H13B H 0.0348 0.8697 0.6940 0.115 Uiso 1 1 d R U . . .
O15W O 0.2407(5) 0.4525(3) 0.57899(14) 0.0360(8) Uani 1 1 d . . . . .
H15A H 0.3073 0.4766 0.6075 0.054 Uiso 1 1 d R U . . .
H15B H 0.3215 0.3775 0.5774 0.054 Uiso 1 1 d R U . . .
Sr3 Sr 0.0000 0.5000 0.0000 0.0582(4) Uani 0.5 2 d S . P A 1
O10W O 0.211(2) 0.3086(8) -0.0036(4) 0.103(5) Uani 0.5 1 d . . P A 1
H10A H 0.3039 0.3119 -0.0381 0.155 Uiso 0.5 1 d R U P A 1
H10B H 0.0956 0.2776 -0.0144 0.155 Uiso 0.5 1 d R U P A 1
O14W O 0.401(3) 0.5001(15) -0.0184(6) 0.159(9) Uani 0.5 1 d . . P A 1
H14A H 0.3884 0.5610 -0.0535 0.239 Uiso 0.5 1 d R U P A 1
H14B H 0.4723 0.4423 -0.0268 0.239 Uiso 0.5 1 d R U P A 1
O16W O 0.0000 0.5000 0.0000 0.0582(4) Uani 0.5 2 d S . P B 2
H16A H 0.0396 0.5327 0.0311 0.087 Uiso 0.25 1 d R U P B 2
H16B H 0.0502 0.5363 -0.0365 0.087 Uiso 0.25 1 d R U P B 2


_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 N5 1.952(4) . ?
Cu1 O3 1.966(4) . ?
Cu1 N2 1.968(4) . ?
Cu1 O9 1.972(3) . ?
Cu1 O4W 2.386(5) . ?
Cu2 N6 1.959(4) . ?
Cu2 O12 1.968(4) . ?
Cu2 O6 1.967(4) . ?
Cu2 N3 1.973(4) . ?
O3 C7 1.260(6) . ?
O12 C18 1.266(6) . ?
O11 C18 1.238(6) . ?
O11 Sr2 2.630(4) 2_666 ?
O8 C16 1.231(6) . ?
O8 Sr2 2.655(4) . ?
O9 C16 1.272(6) . ?
O2 C7 1.230(6) . ?
O2 Sr1 2.650(4) . ?
N1 C1 1.326(6) . ?
N1 C5 1.338(6) . ?
N3 C8 1.314(7) . ?
N3 C5 1.426(6) . ?
O4 C8 1.253(6) . ?
O4 Sr3 2.785(4) . ?
O1 C6 1.254(6) . ?
O1 Sr1 2.543(3) . ?
C6 N2 1.307(6) . ?
C6 C7 1.533(7) . ?
N2 C1 1.424(6) . ?
C1 C2 1.378(7) . ?
C5 C4 1.381(7) . ?
C18 C17 1.537(7) . ?
C17 O10 1.243(6) . ?
C17 N6 1.318(6) . ?
O10 Sr2 2.626(3) 2_666 ?
N6 C14 1.423(6) . ?
C14 N4 1.338(6) . ?
C14 C13 1.378(7) . ?
C13 C12 1.376(8) . ?
C13 H13 0.9300 . ?
C12 C11 1.383(8) . ?
C12 H12 0.9300 . ?
C11 C10 1.380(6) . ?
C11 H11 0.9300 . ?
C10 N4 1.337(6) . ?
C10 N5 1.420(6) . ?
N5 C15 1.320(6) . ?
C15 O7 1.246(5) . ?
C15 C16 1.528(7) . ?
O7 Sr2 2.619(3) . ?
O6 C9 1.265(6) . ?
C9 O5 1.226(7) . ?
C9 C8 1.534(7) . ?
O5 Sr3 2.682(4) . ?
C4 C3 1.380(8) . ?
C4 H4 0.9300 . ?
C3 C2 1.369(8) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O4W H4A 0.8514 . ?
O4W H4B 0.8486 . ?
O2X C1X 1.244(6) . ?
O2X Sr1 2.504(3) . ?
O1X C1X 1.246(5) 1_655 ?
O1X Sr1 2.604(3) 2_575 ?
O1X Sr1 2.606(3) . ?
O9W Sr2 2.500(4) . ?
O9W H9A 1.0072 . ?
O9W H9B 0.8497 . ?
Sr2 O8W 2.573(4) . ?
Sr2 O7W 2.578(5) . ?
Sr2 O6W 2.596(4) . ?
Sr2 O10 2.626(3) 2_666 ?
Sr2 O11 2.630(4) 2_666 ?
Sr2 H9A 2.9099 . ?
Sr2 H9B 2.9532 . ?
Sr2 H8A 2.8712 . ?
Sr1 O2W 2.558(4) . ?
Sr1 O1X 2.604(3) 2_575 ?
Sr1 O3W 2.605(5) . ?
Sr1 O1W 2.652(4) . ?
Sr1 C1X 3.393(5) 2_475 ?
Sr1 H1B 2.8593 . ?
Sr1 H3B 2.9436 . ?
O1W H1A 0.8487 . ?
O1W H1B 0.8517 . ?
O2W H2A 0.9869 . ?
O2W H2B 0.9933 . ?
O8W H8A 0.8490 . ?
O8W H8B 1.0177 . ?
O6W H6A 0.9936 . ?
O6W H6B 0.8497 . ?
O7W H7A 0.9874 . ?
O7W H7B 1.0030 . ?
O3W H3A 1.0068 . ?
O3W H3B 0.8478 . ?
C1X O1X 1.246(5) 1_455 ?
C1X C1X 1.560(9) 2_475 ?
C1X Sr1 3.393(5) 2_475 ?
O11W H11A 0.9878 . ?
O11W H11B 1.0004 . ?
O12W H12A 0.8517 . ?
O12W H12B 0.9914 . ?
O5W H5A 0.9931 . ?
O5W H5B 0.8499 . ?
O13W H13A 0.8499 . ?
O13W H13B 0.8500 . ?
O15W H15A 0.9576 . ?
O15W H15B 1.0095 . ?
Sr3 O14W 2.527(18) 2_565 ?
Sr3 O14W 2.527(18) . ?
Sr3 O10W 2.582(9) 2_565 ?
Sr3 O10W 2.582(9) . ?
Sr3 O5 2.682(4) 2_565 ?
Sr3 O4 2.785(4) 2_565 ?
Sr3 H10B 2.9350 . ?
Sr3 H14A 2.8999 . ?
Sr3 H14B 2.9546 . ?
O10W H10A 0.9925 . ?
O10W H10B 0.9711 . ?
O14W O14W 1.56(4) 2_665 ?
O14W H14A 1.0421 . ?
O14W H14B 0.8465 . ?
O16W H16A 0.9979 . ?
O16W H16B 0.9922 . ?

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
N5 Cu1 O3 166.16(16) . . ?
N5 Cu1 N2 105.55(16) . . ?
O3 Cu1 N2 83.47(16) . . ?
N5 Cu1 O9 83.28(15) . . ?
O3 Cu1 O9 86.49(15) . . ?
N2 Cu1 O9 168.27(16) . . ?
N5 Cu1 O4W 97.43(17) . . ?
O3 Cu1 O4W 91.59(18) . . ?
N2 Cu1 O4W 97.77(18) . . ?
O9 Cu1 O4W 88.54(18) . . ?
N6 Cu2 O12 83.14(15) . . ?
N6 Cu2 O6 167.41(16) . . ?
O12 Cu2 O6 87.08(15) . . ?
N6 Cu2 N3 105.92(17) . . ?
O12 Cu2 N3 168.27(17) . . ?
O6 Cu2 N3 82.86(16) . . ?
C7 O3 Cu1 113.6(3) . . ?
C18 O12 Cu2 113.8(3) . . ?
C18 O11 Sr2 120.4(3) . 2_666 ?
C16 O8 Sr2 118.6(3) . . ?
C16 O9 Cu1 113.4(3) . . ?
C7 O2 Sr1 110.8(3) . . ?
C1 N1 C5 117.4(4) . . ?
C8 N3 C5 116.2(4) . . ?
C8 N3 Cu2 113.9(3) . . ?
C5 N3 Cu2 129.7(3) . . ?
C8 O4 Sr3 118.3(3) . . ?
C6 O1 Sr1 113.6(3) . . ?
O1 C6 N2 127.9(5) . . ?
O1 C6 C7 118.0(4) . . ?
N2 C6 C7 114.1(4) . . ?
O2 C7 O3 125.4(5) . . ?
O2 C7 C6 118.6(4) . . ?
O3 C7 C6 116.0(4) . . ?
C6 N2 C1 116.2(4) . . ?
C6 N2 Cu1 112.8(3) . . ?
C1 N2 Cu1 131.0(3) . . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 N2 115.1(4) . . ?
C2 C1 N2 121.3(4) . . ?
N1 C5 C4 123.0(5) . . ?
N1 C5 N3 114.7(4) . . ?
C4 C5 N3 122.3(4) . . ?
O11 C18 O12 125.6(5) . . ?
O11 C18 C17 118.2(4) . . ?
O12 C18 C17 116.1(4) . . ?
O10 C17 N6 128.9(5) . . ?
O10 C17 C18 118.3(4) . . ?
N6 C17 C18 112.8(4) . . ?
C17 O10 Sr2 120.3(3) . 2_666 ?
C17 N6 C14 117.3(4) . . ?
C17 N6 Cu2 113.9(3) . . ?
C14 N6 Cu2 128.8(3) . . ?
N4 C14 C13 123.0(4) . . ?
N4 C14 N6 115.6(4) . . ?
C13 C14 N6 121.4(4) . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C10 C11 C12 118.6(5) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N4 C10 C11 122.9(4) . . ?
N4 C10 N5 115.8(4) . . ?
C11 C10 N5 121.2(4) . . ?
C14 N4 C10 117.7(4) . . ?
C15 N5 C10 117.3(4) . . ?
C15 N5 Cu1 113.9(3) . . ?
C10 N5 Cu1 128.8(3) . . ?
O7 C15 N5 128.3(4) . . ?
O7 C15 C16 118.6(4) . . ?
N5 C15 C16 113.2(4) . . ?
C15 O7 Sr2 120.0(3) . . ?
C9 O6 Cu2 114.0(3) . . ?
O5 C9 O6 125.3(5) . . ?
O5 C9 C8 118.4(5) . . ?
O6 C9 C8 116.3(5) . . ?
C9 O5 Sr3 123.2(4) . . ?
O4 C8 N3 128.3(5) . . ?
O4 C8 C9 118.8(5) . . ?
N3 C8 C9 112.9(4) . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
Cu1 O4W H4A 110.4 . . ?
Cu1 O4W H4B 126.2 . . ?
H4A O4W H4B 107.7 . . ?
C1X O2X Sr1 123.3(3) . . ?
C1X O1X Sr1 119.3(3) 1_655 2_575 ?
C1X O1X Sr1 129.7(3) 1_655 . ?
Sr1 O1X Sr1 109.82(10) 2_575 . ?
Sr2 O9W H9A 103.8 . . ?
Sr2 O9W H9B 114.3 . . ?
H9A O9W H9B 103.3 . . ?
O9W Sr2 O8W 95.97(19) . . ?
O9W Sr2 O7W 146.57(16) . . ?
O8W Sr2 O7W 87.54(17) . . ?
O9W Sr2 O6W 84.00(17) . . ?
O8W Sr2 O6W 153.54(14) . . ?
O7W Sr2 O6W 107.01(17) . . ?
O9W Sr2 O7 72.67(13) . . ?
O8W Sr2 O7 72.42(12) . . ?
O7W Sr2 O7 76.85(14) . . ?
O6W Sr2 O7 131.67(13) . . ?
O9W Sr2 O10 79.02(14) . 2_666 ?
O8W Sr2 O10 71.51(12) . 2_666 ?
O7W Sr2 O10 132.84(13) . 2_666 ?
O6W Sr2 O10 82.58(13) . 2_666 ?
O7 Sr2 O10 130.81(11) . 2_666 ?
O9W Sr2 O11 138.88(14) . 2_666 ?
O8W Sr2 O11 84.66(15) . 2_666 ?
O7W Sr2 O11 74.51(14) . 2_666 ?
O6W Sr2 O11 78.40(14) . 2_666 ?
O7 Sr2 O11 143.83(12) . 2_666 ?
O10 Sr2 O11 62.15(11) 2_666 2_666 ?
O9W Sr2 O8 78.07(16) . . ?
O8W Sr2 O8 134.11(12) . . ?
O7W Sr2 O8 75.84(15) . . ?
O6W Sr2 O8 71.91(13) . . ?
O7 Sr2 O8 62.30(10) . . ?
O10 Sr2 O8 147.15(12) 2_666 . ?
O11 Sr2 O8 128.99(12) 2_666 . ?
O9W Sr2 H9A 19.6 . . ?
O8W Sr2 H9A 77.0 . . ?
O7W Sr2 H9A 147.9 . . ?
O6W Sr2 H9A 98.8 . . ?
O7 Sr2 H9A 71.7 . . ?
O10 Sr2 H9A 68.4 2_666 . ?
O11 Sr2 H9A 130.5 2_666 . ?
O8 Sr2 H9A 94.9 . . ?
O9W Sr2 H9B 15.2 . . ?
O8W Sr2 H9B 97.6 . . ?
O7W Sr2 H9B 131.4 . . ?
O6W Sr2 H9B 89.2 . . ?
O7 Sr2 H9B 59.4 . . ?
O10 Sr2 H9B 93.8 2_666 . ?
O11 Sr2 H9B 154.0 2_666 . ?
O8 Sr2 H9B 66.1 . . ?
H9A Sr2 H9B 28.8 . . ?
O9W Sr2 H8A 86.8 . . ?
O8W Sr2 H8A 16.8 . . ?
O7W Sr2 H8A 102.9 . . ?
O6W Sr2 H8A 138.3 . . ?
O7 Sr2 H8A 82.9 . . ?
O10 Sr2 H8A 55.7 2_666 . ?
O11 Sr2 H8A 82.4 2_666 . ?
O8 Sr2 H8A 144.8 . . ?
H9A Sr2 H8A 67.2 . . ?
H9B Sr2 H8A 92.3 . . ?
O8 C16 O9 124.6(5) . . ?
O8 C16 C15 119.4(4) . . ?
O9 C16 C15 116.1(4) . . ?
O2X Sr1 O1 102.13(13) . . ?
O2X Sr1 O2W 88.07(16) . . ?
O1 Sr1 O2W 145.29(12) . . ?
O2X Sr1 O1X 63.38(10) . 2_575 ?
O1 Sr1 O1X 78.10(11) . 2_575 ?
O2W Sr1 O1X 77.18(12) . 2_575 ?
O2X Sr1 O1X 133.13(11) . . ?
O1 Sr1 O1X 73.29(11) . . ?
O2W Sr1 O1X 75.61(13) . . ?
O1X Sr1 O1X 70.18(11) 2_575 . ?
O2X Sr1 O3W 79.08(17) . . ?
O1 Sr1 O3W 134.10(16) . . ?
O2W Sr1 O3W 80.18(17) . . ?
O1X Sr1 O3W 136.31(16) 2_575 . ?
O1X Sr1 O3W 137.79(17) . . ?
O2X Sr1 O2 78.13(12) . . ?
O1 Sr1 O2 62.91(11) . . ?
O2W Sr1 O2 151.49(13) . . ?
O1X Sr1 O2 116.90(12) 2_575 . ?
O1X Sr1 O2 131.50(11) . . ?
O3W Sr1 O2 72.82(17) . . ?
O2X Sr1 O1W 145.88(12) . . ?
O1 Sr1 O1W 79.17(13) . . ?
O2W Sr1 O1W 110.42(15) . . ?
O1X Sr1 O1W 146.86(11) 2_575 . ?
O1X Sr1 O1W 80.37(11) . . ?
O3W Sr1 O1W 76.38(17) . . ?
O2 Sr1 O1W 72.22(12) . . ?
O2X Sr1 C1X 44.78(11) . 2_475 ?
O1 Sr1 C1X 86.28(11) . 2_475 ?
O2W Sr1 C1X 77.85(13) . 2_475 ?
O1X Sr1 C1X 18.67(10) 2_575 2_475 ?
O1X Sr1 C1X 88.54(10) . 2_475 ?
O3W Sr1 C1X 119.50(16) . 2_475 ?
O2 Sr1 C1X 107.55(12) . 2_475 ?
O1W Sr1 C1X 163.72(12) . 2_475 ?
O2X Sr1 Sr1 98.29(8) . 2_575 ?
O1 Sr1 Sr1 72.44(8) . 2_575 ?
O2W Sr1 Sr1 73.29(9) . 2_575 ?
O1X Sr1 Sr1 35.10(6) 2_575 2_575 ?
O1X Sr1 Sr1 35.08(7) . 2_575 ?
O3W Sr1 Sr1 153.43(14) . 2_575 ?
O2 Sr1 Sr1 132.95(9) . 2_575 ?
O1W Sr1 Sr1 114.16(9) . 2_575 ?
C1X Sr1 Sr1 53.53(7) 2_475 2_575 ?
O2X Sr1 H1B 162.9 . . ?
O1 Sr1 H1B 75.9 . . ?
O2W Sr1 H1B 103.3 . . ?
O1X Sr1 H1B 131.2 2_575 . ?
O1X Sr1 H1B 63.1 . . ?
O3W Sr1 H1B 90.1 . . ?
O2 Sr1 H1B 86.0 . . ?
O1W Sr1 H1B 17.3 . . ?
C1X Sr1 H1B 149.7 2_475 . ?
Sr1 Sr1 H1B 97.3 2_575 . ?
O2X Sr1 H3B 80.9 . . ?
O1 Sr1 H3B 118.0 . . ?
O2W Sr1 H3B 96.3 . . ?
O1X Sr1 H3B 143.7 2_575 . ?
O1X Sr1 H3B 143.4 . . ?
O3W Sr1 H3B 16.1 . . ?
O2 Sr1 H3B 57.2 . . ?
O1W Sr1 H3B 69.1 . . ?
C1X Sr1 H3B 125.1 2_475 . ?
Sr1 Sr1 H3B 169.6 2_575 . ?
H1B Sr1 H3B 85.1 . . ?
Sr1 O1W H1A 114.1 . . ?
Sr1 O1W H1B 95.3 . . ?
H1A O1W H1B 107.7 . . ?
Sr1 O2W H2A 127.2 . . ?
Sr1 O2W H2B 124.2 . . ?
H2A O2W H2B 101.7 . . ?
Sr2 O8W H8A 101.9 . . ?
Sr2 O8W H8B 109.7 . . ?
H8A O8W H8B 110.2 . . ?
Sr2 O6W H6A 111.8 . . ?
Sr2 O6W H6B 124.0 . . ?
H6A O6W H6B 112.0 . . ?
Sr2 O7W H7A 116.9 . . ?
Sr2 O7W H7B 131.3 . . ?
H7A O7W H7B 91.7 . . ?
Sr1 O3W H3A 102.9 . . ?
Sr1 O3W H3B 105.2 . . ?
H3A O3W H3B 110.2 . . ?
O2X C1X O1X 126.3(4) . 1_455 ?
O2X C1X C1X 116.6(5) . 2_475 ?
O1X C1X C1X 117.1(5) 1_455 2_475 ?
O2X C1X Sr1 167.9(3) . 2_475 ?
C1X C1X Sr1 75.2(3) 2_475 2_475 ?
H11A O11W H11B 109.3 . . ?
H12A O12W H12B 109.4 . . ?
H5A O5W H5B 102.6 . . ?
H13A O13W H13B 107.7 . . ?
H15A O15W H15B 108.0 . . ?
O14W Sr3 O14W 180.0 2_565 . ?
O14W Sr3 O10W 71.3(5) 2_565 2_565 ?
O14W Sr3 O10W 108.7(5) . 2_565 ?
O14W Sr3 O10W 108.7(5) 2_565 . ?
O14W Sr3 O10W 71.3(5) . . ?
O10W Sr3 O10W 180.0 2_565 . ?
O14W Sr3 O5 83.0(4) 2_565 . ?
O14W Sr3 O5 97.0(4) . . ?
O10W Sr3 O5 109.2(2) 2_565 . ?
O10W Sr3 O5 70.8(2) . . ?
O14W Sr3 O5 97.0(4) 2_565 2_565 ?
O14W Sr3 O5 83.0(4) . 2_565 ?
O10W Sr3 O5 70.8(2) 2_565 2_565 ?
O10W Sr3 O5 109.2(2) . 2_565 ?
O5 Sr3 O5 180.0 . 2_565 ?
O14W Sr3 O4 114.0(3) 2_565 . ?
O14W Sr3 O4 66.0(3) . . ?
O10W Sr3 O4 73.1(3) 2_565 . ?
O10W Sr3 O4 106.9(3) . . ?
O5 Sr3 O4 59.63(12) . . ?
O5 Sr3 O4 120.37(12) 2_565 . ?
O14W Sr3 O4 66.0(3) 2_565 2_565 ?
O14W Sr3 O4 114.0(3) . 2_565 ?
O10W Sr3 O4 106.9(3) 2_565 2_565 ?
O10W Sr3 O4 73.1(3) . 2_565 ?
O5 Sr3 O4 120.37(12) . 2_565 ?
O5 Sr3 O4 59.63(12) 2_565 2_565 ?
O4 Sr3 O4 180.0 . 2_565 ?
O14W Sr3 H10B 91.5 2_565 . ?
O14W Sr3 H10B 88.5 . . ?
O10W Sr3 H10B 161.1 2_565 . ?
O10W Sr3 H10B 18.9 . . ?
O5 Sr3 H10B 75.2 . . ?
O5 Sr3 H10B 104.8 2_565 . ?
O4 Sr3 H10B 122.7 . . ?
O4 Sr3 H10B 57.3 2_565 . ?
O14W Sr3 H14A 159.3 2_565 . ?
O14W Sr3 H14A 20.7 . . ?
O10W Sr3 H14A 95.1 2_565 . ?
O10W Sr3 H14A 84.9 . . ?
O5 Sr3 H14A 116.8 . . ?
O5 Sr3 H14A 63.2 2_565 . ?
O4 Sr3 H14A 74.8 . . ?
O4 Sr3 H14A 105.2 2_565 . ?
H10B Sr3 H14A 99.2 . . ?
O14W Sr3 H14B 164.6 2_565 . ?
O14W Sr3 H14B 15.4 . . ?
O10W Sr3 H14B 123.7 2_565 . ?
O10W Sr3 H14B 56.3 . . ?
O5 Sr3 H14B 93.8 . . ?
O5 Sr3 H14B 86.2 2_565 . ?
O4 Sr3 H14B 76.5 . . ?
O4 Sr3 H14B 103.5 2_565 . ?
H10B Sr3 H14B 73.2 . . ?
H14A Sr3 H14B 30.8 . . ?
Sr3 O10W H10A 107.1 . . ?
Sr3 O10W H10B 101.5 . . ?
H10A O10W H10B 101.9 . . ?
O14W O14W Sr3 135.2(12) 2_665 . ?
O14W O14W H14A 109.6 2_665 . ?
Sr3 O14W H14A 100.3 . . ?
O14W O14W H14B 87.8 2_665 . ?
Sr3 O14W H14B 112.4 . . ?
H14A O14W H14B 110.4 . . ?
H16A O16W H16B 109.1 . . ?

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
Sr1 O1 C6 N2 -149.2(4) . . . . ?
Sr1 O1 C6 C7 31.8(5) . . . . ?
Sr1 O2 C7 O3 151.0(4) . . . . ?
Sr1 O2 C7 C6 -29.6(5) . . . . ?
Cu1 O3 C7 O2 -178.3(4) . . . . ?
Cu1 O3 C7 C6 2.3(6) . . . . ?
O1 C6 C7 O2 -0.1(7) . . . . ?
N2 C6 C7 O2 -179.2(4) . . . . ?
O1 C6 C7 O3 179.3(5) . . . . ?
N2 C6 C7 O3 0.2(6) . . . . ?
O1 C6 N2 C1 -1.6(7) . . . . ?
C7 C6 N2 C1 177.4(4) . . . . ?
O1 C6 N2 Cu1 178.4(4) . . . . ?
C7 C6 N2 Cu1 -2.6(5) . . . . ?
C5 N1 C1 C2 0.4(7) . . . . ?
C5 N1 C1 N2 -179.5(4) . . . . ?
C6 N2 C1 N1 -89.1(5) . . . . ?
Cu1 N2 C1 N1 91.0(5) . . . . ?
C6 N2 C1 C2 90.9(6) . . . . ?
Cu1 N2 C1 C2 -89.0(5) . . . . ?
C1 N1 C5 C4 -0.1(7) . . . . ?
C1 N1 C5 N3 -180.0(4) . . . . ?
C8 N3 C5 N1 89.2(5) . . . . ?
Cu2 N3 C5 N1 -86.5(5) . . . . ?
C8 N3 C5 C4 -90.7(6) . . . . ?
Cu2 N3 C5 C4 93.6(6) . . . . ?
Sr2 O11 C18 O12 -173.2(4) 2_666 . . . ?
Sr2 O11 C18 C17 5.1(7) 2_666 . . . ?
Cu2 O12 C18 O11 -178.4(5) . . . . ?
Cu2 O12 C18 C17 3.3(6) . . . . ?
O11 C18 C17 O10 1.4(8) . . . . ?
O12 C18 C17 O10 179.9(5) . . . . ?
O11 C18 C17 N6 -178.1(5) . . . . ?
O12 C18 C17 N6 0.3(7) . . . . ?
N6 C17 O10 Sr2 172.3(4) . . . 2_666 ?
C18 C17 O10 Sr2 -7.2(6) . . . 2_666 ?
O10 C17 N6 C14 -2.6(8) . . . . ?
C18 C17 N6 C14 176.9(4) . . . . ?
O10 C17 N6 Cu2 176.7(4) . . . . ?
C18 C17 N6 Cu2 -3.7(5) . . . . ?
C17 N6 C14 N4 -88.1(5) . . . . ?
Cu2 N6 C14 N4 92.7(5) . . . . ?
C17 N6 C14 C13 92.1(6) . . . . ?
Cu2 N6 C14 C13 -87.2(5) . . . . ?
N4 C14 C13 C12 -0.8(8) . . . . ?
N6 C14 C13 C12 179.1(5) . . . . ?
C14 C13 C12 C11 0.3(8) . . . . ?
C13 C12 C11 C10 0.1(8) . . . . ?
C12 C11 C10 N4 0.1(7) . . . . ?
C12 C11 C10 N5 -178.0(4) . . . . ?
C13 C14 N4 C10 1.0(7) . . . . ?
N6 C14 N4 C10 -178.9(4) . . . . ?
C11 C10 N4 C14 -0.6(7) . . . . ?
N5 C10 N4 C14 177.6(4) . . . . ?
N4 C10 N5 C15 88.7(5) . . . . ?
C11 C10 N5 C15 -93.1(5) . . . . ?
N4 C10 N5 Cu1 -90.6(5) . . . . ?
C11 C10 N5 Cu1 87.7(5) . . . . ?
C10 N5 C15 O7 0.3(7) . . . . ?
Cu1 N5 C15 O7 179.7(4) . . . . ?
C10 N5 C15 C16 -179.2(4) . . . . ?
Cu1 N5 C15 C16 0.1(5) . . . . ?
N5 C15 O7 Sr2 -172.4(4) . . . . ?
C16 C15 O7 Sr2 7.1(5) . . . . ?
Cu2 O6 C9 O5 180.0(5) . . . . ?
Cu2 O6 C9 C8 -1.1(6) . . . . ?
O6 C9 O5 Sr3 -169.7(4) . . . . ?
C8 C9 O5 Sr3 11.3(8) . . . . ?
Sr3 O4 C8 N3 171.0(4) . . . . ?
Sr3 O4 C8 C9 -9.5(6) . . . . ?
C5 N3 C8 O4 4.3(8) . . . . ?
Cu2 N3 C8 O4 -179.3(5) . . . . ?
C5 N3 C8 C9 -175.2(4) . . . . ?
Cu2 N3 C8 C9 1.1(5) . . . . ?
O5 C9 C8 O4 -0.6(8) . . . . ?
O6 C9 C8 O4 -179.6(5) . . . . ?
O5 C9 C8 N3 179.0(5) . . . . ?
O6 C9 C8 N3 0.0(7) . . . . ?
N1 C5 C4 C3 -0.6(8) . . . . ?
N3 C5 C4 C3 179.3(5) . . . . ?
C5 C4 C3 C2 0.9(9) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
N2 C1 C2 C3 179.9(5) . . . . ?
Sr2 O8 C16 O9 169.1(4) . . . . ?
Sr2 O8 C16 C15 -10.3(6) . . . . ?
Cu1 O9 C16 O8 176.8(4) . . . . ?
Cu1 O9 C16 C15 -3.8(5) . . . . ?
O7 C15 C16 O8 2.4(7) . . . . ?
N5 C15 C16 O8 -178.0(5) . . . . ?
O7 C15 C16 O9 -177.1(4) . . . . ?
N5 C15 C16 O9 2.5(6) . . . . ?
Sr1 O2X C1X O1X -175.6(4) . . . 1_455 ?
Sr1 O2X C1X C1X 4.5(7) . . . 2_475 ?
Sr1 O2X C1X Sr1 171.2(14) . . . 2_475 ?

_refine_diff_density_max         2.944
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.110


# start Validation Reply Form
_vrf_PLAT420_Cu2L2Srox           
;
PROBLEM: D-H Without Acceptor       O10W     --H10A           Please Check 
RESPONSE: The position of this hydrogen atom without acceptor were the 
best found to not give an error of short contact with another hydrogen or 
oxygen atoms, because there are another water molecules nearby those.
;
_vrf_PLAT971_Cu2L2Srox           
;
PROBLEM: Check Calcd Resid. Dens.  2.16A   From O2              2.87 eA-3  
RESPONSE: It was attributed to these residual density non-integral water
molecule, but it lead to Alert A error PLAT430 "Short Inter D...A Contact"
and more residual peaks, but all result in non-integral waters (s.o.f 
lower than 0.5). 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Sr_Cu3L2L1
_database_code_depnum_ccdc_archive 'CCDC 1530056'
_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H118 Cu12 N36 O97 Sr8'
_chemical_formula_weight         4839.87

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'

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

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

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

_cell_length_a                   26.2280(15)
_cell_length_b                   20.5339(13)
_cell_length_c                   21.4349(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.657(4)
_cell_angle_gamma                90
_cell_volume                     11059.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5088
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      21.26

_exptl_crystal_description       'retangular prism'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             4796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.126
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_process_details   
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43022
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10136
_reflns_number_gt                5468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEPIII (Farrugia, 2012), Mercury (Macrae, 2008)
;
_computing_publication_material  
;
SHELXL-2014/7 (Sheldrick, 2015), WinGX (Farrugia, 2012)
;

_refine_special_details          
;
Squeeze was performed in this structure. This led to 10.3 water molecules
per asymmetric unit supressed by solvent-mask. Details of this electrons
amount are summarized below. Therefore, the molecular formula of this complex is [Ca2Cu3(mpyba)2(2-apyma)(H2O)8]. 11.6 H2O. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10136
_refine_ls_number_parameters     586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.27076(4) -0.69225(5) 0.75769(4) 0.0450(3) Uani 1 1 d . . . . .
Cu2 Cu 0.32338(3) -0.56843(4) 0.82668(4) 0.0336(2) Uani 1 1 d . . . . .
Cu1 Cu 0.37355(3) -0.44257(4) 0.84867(4) 0.0370(3) Uani 1 1 d . . . . .
O8 O 0.2580(2) -0.7313(2) 0.5658(2) 0.0468(14) Uani 1 1 d . . . . .
N6 N 0.2499(2) -0.6228(3) 0.6901(3) 0.0362(15) Uani 1 1 d . . . . .
O10 O 0.3794(3) -0.4173(3) 0.6630(3) 0.0627(17) Uani 1 1 d . . . . .
N9 N 0.3500(3) -0.6813(3) 0.7844(3) 0.0438(16) Uani 1 1 d . . . . .
O7 O 0.2298(3) -0.6096(3) 0.5787(2) 0.0675(19) Uani 1 1 d . . . . .
O7W O 0.1940(2) -0.6991(3) 0.7554(3) 0.0719(19) Uani 1 1 d . . . . .
H7A H 0.1819 -0.7438 0.7613 0.108 Uiso 1 1 d R U . . .
H7B H 0.1893 -0.6716 0.7912 0.108 Uiso 1 1 d R U . . .
O13 O 0.4235(3) -0.7406(4) 0.8406(4) 0.109(3) Uani 1 1 d . . . . .
C25 C 0.3385(5) -0.7711(5) 0.8481(4) 0.067(3) Uani 1 1 d . . . . .
C7 C 0.3040(3) -0.6210(4) 0.9332(4) 0.048(2) Uani 1 1 d D . . . .
O2 O 0.2863(2) -0.3482(3) 0.4722(3) 0.0714(19) Uani 1 1 d . . . . .
C3 C 0.5254(3) -0.5736(5) 0.9531(4) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.5546 -0.5997 0.9726 0.057 Uiso 1 1 calc R U . . .
C2 C 0.5330(3) -0.5132(5) 0.9321(4) 0.047(2) Uani 1 1 d . . . . .
H2 H 0.5672 -0.4973 0.9376 0.057 Uiso 1 1 calc R U . . .
N2 N 0.4948(3) -0.4148(4) 0.8786(4) 0.066(2) Uani 1 1 d . . . . .
H1N H 0.4672 -0.3920 0.8600 0.079 Uiso 1 1 calc R U . . .
H2N H 0.5261 -0.3997 0.8821 0.079 Uiso 1 1 calc R U . . .
C16 C 0.2591(3) -0.7145(4) 0.6223(4) 0.0412(19) Uani 1 1 d . . . . .
C15 C 0.2443(3) -0.6427(4) 0.6289(3) 0.041(2) Uani 1 1 d . . . . .
O6 O 0.36777(19) -0.4043(2) 0.9288(2) 0.0430(13) Uani 1 1 d . . . . .
C13 C 0.3203(3) -0.6059(4) 0.4318(3) 0.0387(19) Uani 1 1 d . . . . .
C14 C 0.2748(3) -0.5806(4) 0.3751(3) 0.0393(19) Uani 1 1 d . . . . .
N5 N 0.2918(2) -0.4478(3) 0.8291(3) 0.0369(15) Uani 1 1 d . . . . .
C8 C 0.2546(3) -0.4712(4) 0.7722(3) 0.0348(18) Uani 1 1 d . . . . .
N4 N 0.2636(2) -0.5323(3) 0.7572(3) 0.0329(14) Uani 1 1 d . . . . .
C12 C 0.2351(3) -0.5586(4) 0.7007(3) 0.0365(18) Uani 1 1 d . . . . .
C11 C 0.1930(3) -0.5240(4) 0.6587(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.1719 -0.5426 0.6205 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1838(4) -0.4609(5) 0.6761(4) 0.065(3) Uani 1 1 d . . . . .
H10 H 0.1563 -0.4367 0.6490 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2146(3) -0.4338(4) 0.7323(4) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.2088 -0.3913 0.7436 0.065 Uiso 1 1 calc R U . . .
O4 O 0.2289(2) -0.5884(3) 0.3775(3) 0.0555(16) Uani 1 1 d . . . . .
O5 O 0.30840(19) -0.6349(3) 0.4767(2) 0.0500(14) Uani 1 1 d . . . . .
O12 O 0.3795(2) -0.3454(2) 0.8097(3) 0.0558(15) Uani 1 1 d . . . . .
C23 C 0.3697(3) -0.3482(4) 0.7489(4) 0.043(2) Uani 1 1 d . . . . .
O11 O 0.3568(2) -0.3026(3) 0.7098(3) 0.0595(17) Uani 1 1 d . . . . .
C22 C 0.3770(3) -0.4147(4) 0.7205(4) 0.043(2) Uani 1 1 d . . . . .
N8 N 0.3816(2) -0.4642(3) 0.7613(3) 0.0335(14) Uani 1 1 d . . . . .
C17 C 0.3926(3) -0.5275(4) 0.7443(3) 0.0412(19) Uani 1 1 d . . . . .
C18 C 0.4262(3) -0.5426(4) 0.7066(4) 0.057(2) Uani 1 1 d . . . . .
H18 H 0.4420 -0.5094 0.6891 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4358(4) -0.6050(4) 0.6956(5) 0.078(3) Uani 1 1 d . . . . .
H19 H 0.4592 -0.6154 0.6717 0.094 Uiso 1 1 calc R U . . .
C20 C 0.4101(4) -0.6548(4) 0.7205(4) 0.067(3) Uani 1 1 d . . . . .
H20 H 0.4146 -0.6982 0.7111 0.080 Uiso 1 1 calc R U . . .
C21 C 0.3791(3) -0.6382(4) 0.7579(4) 0.0407(19) Uani 1 1 d . . . . .
C24 C 0.3770(5) -0.7299(5) 0.8233(5) 0.062(3) Uani 1 1 d . . . . .
O15 O 0.2879(3) -0.7608(3) 0.8235(3) 0.0632(18) Uani 1 1 d . . . . .
O14 O 0.3556(3) -0.8136(3) 0.8882(4) 0.104(3) Uani 1 1 d . . . . .
N7 N 0.3705(2) -0.5757(3) 0.7695(3) 0.0324(14) Uani 1 1 d . . . . .
N1 N 0.4383(2) -0.4957(3) 0.8950(3) 0.0334(14) Uani 1 1 d . . . . .
C5 C 0.4320(3) -0.5552(4) 0.9181(3) 0.0335(18) Uani 1 1 d . . . . .
N3 N 0.3793(2) -0.5737(3) 0.9087(3) 0.0340(14) Uani 1 1 d . . . . .
C6 C 0.3637(3) -0.6035(4) 0.9558(4) 0.0401(19) Uani 1 1 d D . . . .
O1 O 0.3901(2) -0.6162(3) 1.0128(2) 0.0581(16) Uani 1 1 d . . . . .
C4 C 0.4747(3) -0.5964(4) 0.9457(3) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.4690 -0.6383 0.9588 0.052 Uiso 1 1 calc R U . . .
C1 C 0.4891(3) -0.4756(4) 0.9026(4) 0.046(2) Uani 1 1 d . . . . .
O9 O 0.2719(2) -0.7498(2) 0.6720(2) 0.0578(16) Uani 1 1 d . . . . .
O3 O 0.27705(19) -0.6034(3) 0.8764(2) 0.0474(14) Uani 1 1 d . . . . .
Sr1 Sr 0.34725(3) -0.31932(5) 0.58725(4) 0.0586(3) Uani 1 1 d . . . . .
Sr2 Sr 0.20880(3) -0.66051(4) 0.46584(3) 0.0405(2) Uani 1 1 d . . . . .
O5W O 0.1395(3) -0.6844(4) 0.3493(4) 0.103(2) Uani 1 1 d . . . . .
H5B H 0.1133 -0.6520 0.3537 0.155 Uiso 1 1 d R U . . .
H5A H 0.1579 -0.6795 0.3153 0.155 Uiso 1 1 d R U . . .
O4W O 0.1397(3) -0.7451(4) 0.4890(4) 0.106(3) Uani 1 1 d . . . . .
H4A H 0.1525 -0.7900 0.4852 0.158 Uiso 1 1 d R U . . .
H4B H 0.1044 -0.7388 0.4566 0.158 Uiso 1 1 d R U . . .
O1W O 0.4460(3) -0.2839(4) 0.6357(4) 0.119(3) Uani 1 1 d . . . . .
H1A H 0.4463 -0.2351 0.6441 0.179 Uiso 1 1 d R U . . .
H1B H 0.4663 -0.2920 0.6043 0.179 Uiso 1 1 d R U . . .
O3W O 0.2581(4) -0.3484(6) 0.5976(5) 0.187(6) Uani 1 1 d . . . . .
H3A H 0.2529 -0.3880 0.5967 0.280 Uiso 1 1 d R U . . .
H3B H 0.2340 -0.3277 0.6067 0.280 Uiso 1 1 d R U . . .
O2W O 0.3020(5) -0.2143(6) 0.5961(5) 0.219(7) Uani 1 1 d . . . . .
H2B H 0.3315 -0.1819 0.5980 0.328 Uiso 1 1 d R U . . .
H2A H 0.2715 -0.1976 0.5604 0.328 Uiso 1 1 d R U . . .
O6W O 0.1313(5) -0.5797(7) 0.4538(6) 0.234(7) Uani 1 1 d . . . . .
H6A H 0.1441 -0.5437 0.4852 0.351 Uiso 1 1 d R U . . .
H6B H 0.0989 -0.5978 0.4629 0.351 Uiso 1 1 d R U . . .
O9W O 0.3034(7) -0.4921(8) 0.5595(7) 0.138(7) Uani 0.5 1 d . . P . .
H9A H 0.3348 -0.4823 0.5975 0.207 Uiso 0.5 1 d R U P . .
H9B H 0.3160 -0.5054 0.5223 0.207 Uiso 0.5 1 d R U P . .
O10W O 0.2011(13) -0.4537(14) 0.5111(13) 0.176(15) Uani 0.35 1 d . . P . .
H10A H 0.2176 -0.4243 0.4923 0.265 Uiso 0.35 1 d R U P . .
H10B H 0.2235 -0.4915 0.5234 0.265 Uiso 0.35 1 d R U P . .
O11W O 0.1656(9) -0.4453(14) 0.3477(14) 0.184(13) Uani 0.4 1 d . . P . .
H11A H 0.2032 -0.4456 0.3471 0.276 Uiso 0.4 1 d R U P . .
H11B H 0.1437 -0.4855 0.3498 0.276 Uiso 0.4 1 d R U P . .
O8W O 0.3825(8) -0.2243(6) 0.5242(5) 0.278(9) Uani 1 1 d . . . . .
H8A H 0.3672 -0.1849 0.4971 0.418 Uiso 1 1 d R U . . .
H8B H 0.4084 -0.2200 0.4977 0.418 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 O15 1.951(6) . ?
Cu3 N6 1.995(6) . ?
Cu3 O7W 2.004(6) . ?
Cu3 N9 2.005(7) . ?
Cu3 O9 2.191(5) . ?
Cu2 N3 1.943(5) . ?
Cu2 O3 1.967(5) . ?
Cu2 N4 1.971(6) . ?
Cu2 N7 1.981(5) . ?
Cu2 Cu1 2.8771(13) . ?
Cu1 O6 1.934(5) . ?
Cu1 N8 1.993(5) . ?
Cu1 N1 2.024(6) . ?
Cu1 N5 2.066(6) . ?
Cu1 O12 2.186(5) . ?
O8 C16 1.253(8) . ?
O8 Sr2 2.547(5) 7_536 ?
O8 Sr2 2.604(5) . ?
N6 C15 1.340(8) . ?
N6 C12 1.410(9) . ?
O10 C22 1.252(8) . ?
O10 Sr1 2.570(5) . ?
N9 C24 1.362(11) . ?
N9 C21 1.392(9) . ?
O7 C15 1.238(8) . ?
O7 Sr2 2.547(5) . ?
O7W H7A 0.9915 . ?
O7W H7B 0.9898 . ?
O13 C24 1.188(11) . ?
C25 O14 1.216(10) . ?
C25 O15 1.298(11) . ?
C25 C24 1.525(13) . ?
C7 O2 1.240(9) 6_546 ?
C7 O3 1.274(9) . ?
C7 C6 1.543(7) . ?
C7 Sr1 3.397(9) 6_546 ?
O2 C7 1.240(8) 6_545 ?
O2 Sr1 2.593(6) . ?
C3 C2 1.353(11) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C2 C1 1.380(10) . ?
C2 H2 0.9300 . ?
N2 C1 1.374(10) . ?
N2 H1N 0.8600 . ?
N2 H2N 0.8600 . ?
C16 O9 1.252(9) . ?
C16 C15 1.541(10) . ?
O6 C13 1.282(8) 6_546 ?
C13 O5 1.246(8) . ?
C13 O6 1.282(8) 6_545 ?
C13 C14 1.528(10) . ?
C14 O4 1.231(8) . ?
C14 N5 1.328(8) 6_545 ?
N5 C14 1.328(8) 6_546 ?
N5 C8 1.411(8) . ?
C8 N4 1.332(9) . ?
C8 C9 1.382(10) . ?
N4 C12 1.341(8) . ?
C12 C11 1.403(10) . ?
C11 C10 1.388(11) . ?
C11 H11 0.9300 . ?
C10 C9 1.362(11) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
O4 Sr2 2.574(5) . ?
O5 Sr2 2.609(5) . ?
O12 C23 1.257(9) . ?
C23 O11 1.237(9) . ?
C23 C22 1.530(10) . ?
O11 Sr1 2.590(5) . ?
C22 N8 1.324(9) . ?
N8 C17 1.402(9) . ?
C17 N7 1.336(8) . ?
C17 C18 1.392(10) . ?
C18 C19 1.340(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.339(10) . ?
C20 H20 0.9300 . ?
C21 N7 1.339(9) . ?
N1 C5 1.344(9) . ?
N1 C1 1.357(9) . ?
C5 C4 1.393(10) . ?
C5 N3 1.392(8) . ?
N3 C6 1.341(8) . ?
C6 O1 1.246(8) . ?
C6 Sr1 3.367(7) 6_546 ?
O1 Sr1 2.567(5) 6_546 ?
C4 H4 0.9300 . ?
Sr1 O3W 2.485(8) . ?
Sr1 O2W 2.495(9) . ?
Sr1 O1 2.567(5) 6_545 ?
Sr1 O1W 2.602(8) . ?
Sr1 O8W 2.684(12) . ?
Sr1 H3A 2.9060 . ?
Sr1 H2B 2.8699 . ?
Sr2 O8 2.547(5) 7_536 ?
Sr2 O6W 2.579(9) . ?
Sr2 O4W 2.658(6) . ?
Sr2 O5W 2.680(7) . ?
Sr2 H5B 2.9389 . ?
O5W H5B 0.9793 . ?
O5W H5A 0.9892 . ?
O4W H4A 0.9930 . ?
O4W H4B 0.9937 . ?
O1W H1A 1.0176 . ?
O1W H1B 0.9849 . ?
O3W H3A 0.8224 . ?
O3W H3B 0.8314 . ?
O2W H2B 1.0114 . ?
O2W H2A 0.9955 . ?
O6W H6A 0.9921 . ?
O6W H6B 0.9962 . ?
O9W H9A 0.9996 . ?
O9W H9B 0.9856 . ?
O10W H10A 0.9016 . ?
O10W H10B 0.9652 . ?
O11W H11A 0.9893 . ?
O11W H11B 1.0145 . ?
O8W H8A 1.0090 . ?
O8W H8B 1.0051 . ?

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
O15 Cu3 N6 177.5(3) . . ?
O15 Cu3 O7W 89.3(3) . . ?
N6 Cu3 O7W 88.1(2) . . ?
O15 Cu3 N9 82.5(3) . . ?
N6 Cu3 N9 100.0(2) . . ?
O7W Cu3 N9 165.3(2) . . ?
O15 Cu3 O9 99.3(2) . . ?
N6 Cu3 O9 81.0(2) . . ?
O7W Cu3 O9 101.3(2) . . ?
N9 Cu3 O9 92.2(2) . . ?
N3 Cu2 O3 85.0(2) . . ?
N3 Cu2 N4 159.2(2) . . ?
O3 Cu2 N4 93.8(2) . . ?
N3 Cu2 N7 96.4(2) . . ?
O3 Cu2 N7 154.2(2) . . ?
N4 Cu2 N7 93.6(2) . . ?
N3 Cu2 Cu1 73.18(17) . . ?
O3 Cu2 Cu1 124.29(16) . . ?
N4 Cu2 Cu1 90.75(18) . . ?
N7 Cu2 Cu1 80.29(17) . . ?
O6 Cu1 N8 168.8(2) . . ?
O6 Cu1 N1 93.0(2) . . ?
N8 Cu1 N1 92.3(2) . . ?
O6 Cu1 N5 82.0(2) . . ?
N8 Cu1 N5 100.4(2) . . ?
N1 Cu1 N5 138.4(2) . . ?
O6 Cu1 O12 90.0(2) . . ?
N8 Cu1 O12 78.8(2) . . ?
N1 Cu1 O12 122.5(2) . . ?
N5 Cu1 O12 98.8(2) . . ?
O6 Cu1 Cu2 111.21(16) . . ?
N8 Cu1 Cu2 79.19(17) . . ?
N1 Cu1 Cu2 82.88(17) . . ?
N5 Cu1 Cu2 61.37(16) . . ?
O12 Cu1 Cu2 146.81(15) . . ?
C16 O8 Sr2 125.7(5) . 7_536 ?
C16 O8 Sr2 120.7(5) . . ?
Sr2 O8 Sr2 113.23(17) 7_536 . ?
C15 N6 C12 119.1(6) . . ?
C15 N6 Cu3 115.0(5) . . ?
C12 N6 Cu3 125.5(4) . . ?
C22 O10 Sr1 119.3(5) . . ?
C24 N9 C21 117.9(7) . . ?
C24 N9 Cu3 113.9(6) . . ?
C21 N9 Cu3 126.9(5) . . ?
C15 O7 Sr2 121.9(5) . . ?
Cu3 O7W H7A 114.8 . . ?
Cu3 O7W H7B 106.8 . . ?
H7A O7W H7B 108.2 . . ?
O14 C25 O15 122.1(10) . . ?
O14 C25 C24 119.8(11) . . ?
O15 C25 C24 118.0(9) . . ?
O2 C7 O3 125.2(6) 6_546 . ?
O2 C7 C6 116.8(7) 6_546 . ?
O3 C7 C6 118.0(6) . . ?
O3 C7 Sr1 166.2(5) . 6_546 ?
C6 C7 Sr1 75.7(4) . 6_546 ?
C7 O2 Sr1 120.6(5) 6_545 . ?
C2 C3 C4 120.2(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 118.9(7) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 N2 H1N 120.0 . . ?
C1 N2 H2N 120.0 . . ?
H1N N2 H2N 120.0 . . ?
O9 C16 O8 126.1(7) . . ?
O9 C16 C15 119.3(7) . . ?
O8 C16 C15 114.6(7) . . ?
O7 C15 N6 127.1(7) . . ?
O7 C15 C16 118.0(6) . . ?
N6 C15 C16 114.9(7) . . ?
C13 O6 Cu1 115.8(4) 6_546 . ?
O5 C13 O6 125.4(7) . 6_545 ?
O5 C13 C14 117.7(7) . . ?
O6 C13 C14 116.9(6) 6_545 . ?
O4 C14 N5 129.0(7) . 6_545 ?
O4 C14 C13 118.3(6) . . ?
N5 C14 C13 112.8(7) 6_545 . ?
C14 N5 C8 119.8(6) 6_546 . ?
C14 N5 Cu1 112.1(5) 6_546 . ?
C8 N5 Cu1 127.8(4) . . ?
N4 C8 C9 122.1(7) . . ?
N4 C8 N5 113.8(6) . . ?
C9 C8 N5 124.0(7) . . ?
C8 N4 C12 120.4(6) . . ?
C8 N4 Cu2 109.3(5) . . ?
C12 N4 Cu2 130.3(5) . . ?
N4 C12 N6 114.6(6) . . ?
N4 C12 C11 120.5(7) . . ?
N6 C12 C11 124.9(7) . . ?
C10 C11 C12 117.8(7) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C9 C10 C11 121.0(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C9 C8 118.2(8) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C14 O4 Sr2 120.9(5) . . ?
C13 O5 Sr2 119.6(5) . . ?
C23 O12 Cu1 109.8(5) . . ?
O11 C23 O12 127.1(7) . . ?
O11 C23 C22 116.7(7) . . ?
O12 C23 C22 116.2(7) . . ?
C23 O11 Sr1 120.9(5) . . ?
O10 C22 N8 126.7(7) . . ?
O10 C22 C23 118.4(7) . . ?
N8 C22 C23 114.8(6) . . ?
C22 N8 C17 121.7(6) . . ?
C22 N8 Cu1 115.9(5) . . ?
C17 N8 Cu1 122.4(5) . . ?
N7 C17 C18 119.3(7) . . ?
N7 C17 N8 115.8(6) . . ?
C18 C17 N8 124.7(7) . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.6(8) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N7 C21 C20 121.3(7) . . ?
N7 C21 N9 113.1(6) . . ?
C20 C21 N9 125.5(7) . . ?
O13 C24 N9 129.2(9) . . ?
O13 C24 C25 120.7(10) . . ?
N9 C24 C25 109.9(9) . . ?
C25 O15 Cu3 114.1(6) . . ?
C21 N7 C17 121.3(6) . . ?
C21 N7 Cu2 110.8(4) . . ?
C17 N7 Cu2 127.9(5) . . ?
C5 N1 C1 116.9(6) . . ?
C5 N1 Cu1 119.7(4) . . ?
C1 N1 Cu1 123.4(5) . . ?
N1 C5 C4 122.7(6) . . ?
N1 C5 N3 114.7(6) . . ?
C4 C5 N3 122.5(7) . . ?
C6 N3 C5 121.4(6) . . ?
C6 N3 Cu2 113.1(4) . . ?
C5 N3 Cu2 125.2(4) . . ?
O1 C6 N3 129.1(6) . . ?
O1 C6 C7 119.1(6) . . ?
N3 C6 C7 111.8(6) . . ?
N3 C6 Sr1 170.1(5) . 6_546 ?
C7 C6 Sr1 77.9(4) . 6_546 ?
C6 O1 Sr1 120.0(4) . 6_546 ?
C3 C4 C5 118.2(8) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C1 N2 116.2(7) . . ?
N1 C1 C2 123.0(8) . . ?
N2 C1 C2 120.8(8) . . ?
C16 O9 Cu3 109.6(5) . . ?
C7 O3 Cu2 111.2(4) . . ?
O3W Sr1 O2W 73.8(5) . . ?
O3W Sr1 O1 121.5(3) . 6_545 ?
O2W Sr1 O1 142.7(3) . 6_545 ?
O3W Sr1 O10 84.4(3) . . ?
O2W Sr1 O10 134.8(3) . . ?
O1 Sr1 O10 82.35(17) 6_545 . ?
O3W Sr1 O11 76.2(3) . . ?
O2W Sr1 O11 73.6(2) . . ?
O1 Sr1 O11 140.11(17) 6_545 . ?
O10 Sr1 O11 62.90(16) . . ?
O3W Sr1 O1W 152.4(3) . . ?
O2W Sr1 O1W 99.7(4) . . ?
O1 Sr1 O1W 80.2(2) 6_545 . ?
O10 Sr1 O1W 81.9(2) . . ?
O11 Sr1 O1W 76.3(2) . . ?
O3W Sr1 O2 72.0(3) . . ?
O2W Sr1 O2 95.3(3) . . ?
O1 Sr1 O2 63.33(16) 6_545 . ?
O10 Sr1 O2 115.0(2) . . ?
O11 Sr1 O2 148.06(19) . . ?
O1W Sr1 O2 135.7(2) . . ?
O3W Sr1 O8W 133.5(5) . . ?
O2W Sr1 O8W 69.5(5) . . ?
O1 Sr1 O8W 77.6(4) 6_545 . ?
O10 Sr1 O8W 142.1(4) . . ?
O11 Sr1 O8W 117.9(3) . . ?
O1W Sr1 O8W 63.3(4) . . ?
O2 Sr1 O8W 84.0(3) . . ?
O3W Sr1 H3A 15.1 . . ?
O2W Sr1 H3A 88.9 . . ?
O1 Sr1 H3A 109.1 6_545 . ?
O10 Sr1 H3A 73.0 . . ?
O11 Sr1 H3A 80.2 . . ?
O1W Sr1 H3A 151.4 . . ?
O2 Sr1 H3A 69.5 . . ?
O8W Sr1 H3A 144.2 . . ?
O3W Sr1 H2B 93.9 . . ?
O2W Sr1 H2B 20.2 . . ?
O1 Sr1 H2B 131.0 6_545 . ?
O10 Sr1 H2B 138.3 . . ?
O11 Sr1 H2B 76.2 . . ?
O1W Sr1 H2B 81.0 . . ?
O2 Sr1 H2B 103.8 . . ?
O8W Sr1 H2B 53.5 . . ?
H3A Sr1 H2B 109.0 . . ?
O7 Sr2 O8 127.83(17) . 7_536 ?
O7 Sr2 O6W 77.3(3) . . ?
O8 Sr2 O6W 148.7(4) 7_536 . ?
O7 Sr2 O4 115.32(19) . . ?
O8 Sr2 O4 98.53(17) 7_536 . ?
O6W Sr2 O4 83.0(3) . . ?
O7 Sr2 O8 61.75(16) . . ?
O8 Sr2 O8 66.77(17) 7_536 . ?
O6W Sr2 O8 129.2(3) . . ?
O4 Sr2 O8 140.24(16) . . ?
O7 Sr2 O5 83.87(19) . . ?
O8 Sr2 O5 77.84(17) 7_536 . ?
O6W Sr2 O5 128.3(4) . . ?
O4 Sr2 O5 62.56(15) . . ?
O8 Sr2 O5 78.00(16) . . ?
O7 Sr2 O4W 93.7(2) . . ?
O8 Sr2 O4W 77.5(2) 7_536 . ?
O6W Sr2 O4W 83.0(4) . . ?
O4 Sr2 O4W 143.9(2) . . ?
O8 Sr2 O4W 71.61(19) . . ?
O5 Sr2 O4W 146.51(19) . . ?
O7 Sr2 O5W 149.9(2) . . ?
O8 Sr2 O5W 77.6(2) 7_536 . ?
O6W Sr2 O5W 73.7(3) . . ?
O4 Sr2 O5W 69.3(2) . . ?
O8 Sr2 O5W 135.1(2) . . ?
O5 Sr2 O5W 121.0(2) . . ?
O4W Sr2 O5W 74.8(2) . . ?
O7 Sr2 Sr2 94.39(13) . 7_536 ?
O8 Sr2 Sr2 33.80(11) 7_536 7_536 ?
O6W Sr2 Sr2 152.6(3) . 7_536 ?
O4 Sr2 Sr2 123.59(13) . 7_536 ?
O8 Sr2 Sr2 32.97(10) . 7_536 ?
O5 Sr2 Sr2 75.48(12) . 7_536 ?
O4W Sr2 Sr2 71.39(15) . 7_536 ?
O5W Sr2 Sr2 107.54(17) . 7_536 ?
O7 Sr2 H5B 130.9 . . ?
O8 Sr2 H5B 96.3 7_536 . ?
O6W Sr2 H5B 54.3 . . ?
O4 Sr2 H5B 70.8 . . ?
O8 Sr2 H5B 144.2 . . ?
O5 Sr2 H5B 131.2 . . ?
O4W Sr2 H5B 74.0 . . ?
O5W Sr2 H5B 19.4 . . ?
Sr2 Sr2 H5B 123.8 7_536 . ?
Sr2 O5W H5B 95.4 . . ?
Sr2 O5W H5A 109.0 . . ?
H5B O5W H5A 120.4 . . ?
Sr2 O4W H4A 109.1 . . ?
Sr2 O4W H4B 109.4 . . ?
H4A O4W H4B 109.4 . . ?
Sr1 O1W H1A 107.7 . . ?
Sr1 O1W H1B 110.6 . . ?
H1A O1W H1B 108.0 . . ?
Sr1 O3W H3A 113.0 . . ?
Sr1 O3W H3B 134.2 . . ?
H3A O3W H3B 112.3 . . ?
Sr1 O2W H2B 101.3 . . ?
Sr1 O2W H2A 122.3 . . ?
H2B O2W H2A 103.9 . . ?
Sr2 O6W H6A 107.8 . . ?
Sr2 O6W H6B 115.6 . . ?
H6A O6W H6B 106.7 . . ?
H9A O9W H9B 109.0 . . ?
H10A O10W H10B 109.1 . . ?
H11A O11W H11B 125.0 . . ?
Sr1 O8W H8A 137.3 . . ?
Sr1 O8W H8B 137.2 . . ?
H8A O8W H8B 80.1 . . ?

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
C4 C3 C2 C1 -0.9(11) . . . . ?
Sr2 O8 C16 O9 -7.2(11) 7_536 . . . ?
Sr2 O8 C16 O9 165.0(6) . . . . ?
Sr2 O8 C16 C15 171.2(4) 7_536 . . . ?
Sr2 O8 C16 C15 -16.6(8) . . . . ?
Sr2 O7 C15 N6 -170.9(6) . . . . ?
Sr2 O7 C15 C16 10.8(10) . . . . ?
C12 N6 C15 O7 4.4(12) . . . . ?
Cu3 N6 C15 O7 177.3(7) . . . . ?
C12 N6 C15 C16 -177.3(6) . . . . ?
Cu3 N6 C15 C16 -4.4(8) . . . . ?
O9 C16 C15 O7 -177.4(8) . . . . ?
O8 C16 C15 O7 4.1(11) . . . . ?
O9 C16 C15 N6 4.1(11) . . . . ?
O8 C16 C15 N6 -174.4(6) . . . . ?
O5 C13 C14 O4 2.0(11) . . . . ?
O6 C13 C14 O4 -178.3(7) 6_545 . . . ?
O5 C13 C14 N5 -178.2(7) . . . 6_545 ?
O6 C13 C14 N5 1.5(10) 6_545 . . 6_545 ?
C14 N5 C8 N4 -130.1(7) 6_546 . . . ?
Cu1 N5 C8 N4 56.9(8) . . . . ?
C14 N5 C8 C9 54.3(10) 6_546 . . . ?
Cu1 N5 C8 C9 -118.7(7) . . . . ?
C9 C8 N4 C12 3.0(11) . . . . ?
N5 C8 N4 C12 -172.7(6) . . . . ?
C9 C8 N4 Cu2 -179.5(6) . . . . ?
N5 C8 N4 Cu2 4.8(7) . . . . ?
C8 N4 C12 N6 178.0(6) . . . . ?
Cu2 N4 C12 N6 1.1(9) . . . . ?
C8 N4 C12 C11 -4.5(10) . . . . ?
Cu2 N4 C12 C11 178.7(6) . . . . ?
C15 N6 C12 N4 -148.9(7) . . . . ?
Cu3 N6 C12 N4 39.1(8) . . . . ?
C15 N6 C12 C11 33.7(11) . . . . ?
Cu3 N6 C12 C11 -138.4(7) . . . . ?
N4 C12 C11 C10 3.2(12) . . . . ?
N6 C12 C11 C10 -179.6(7) . . . . ?
C12 C11 C10 C9 -0.4(14) . . . . ?
C11 C10 C9 C8 -1.1(14) . . . . ?
N4 C8 C9 C10 -0.2(12) . . . . ?
N5 C8 C9 C10 175.0(7) . . . . ?
N5 C14 O4 Sr2 170.9(6) 6_545 . . . ?
C13 C14 O4 Sr2 -9.4(9) . . . . ?
O6 C13 O5 Sr2 -173.5(5) 6_545 . . . ?
C14 C13 O5 Sr2 6.2(8) . . . . ?
Cu1 O12 C23 O11 161.0(7) . . . . ?
Cu1 O12 C23 C22 -22.0(8) . . . . ?
O12 C23 O11 Sr1 174.2(6) . . . . ?
C22 C23 O11 Sr1 -2.8(10) . . . . ?
Sr1 O10 C22 N8 165.5(6) . . . . ?
Sr1 O10 C22 C23 -16.4(10) . . . . ?
O11 C23 C22 O10 13.0(11) . . . . ?
O12 C23 C22 O10 -164.3(7) . . . . ?
O11 C23 C22 N8 -168.8(7) . . . . ?
O12 C23 C22 N8 13.9(10) . . . . ?
O10 C22 N8 C17 3.1(12) . . . . ?
C23 C22 N8 C17 -175.0(6) . . . . ?
O10 C22 N8 Cu1 -178.3(7) . . . . ?
C23 C22 N8 Cu1 3.6(8) . . . . ?
C22 N8 C17 N7 -146.6(7) . . . . ?
Cu1 N8 C17 N7 34.8(9) . . . . ?
C22 N8 C17 C18 36.8(11) . . . . ?
Cu1 N8 C17 C18 -141.7(7) . . . . ?
N7 C17 C18 C19 0.6(13) . . . . ?
N8 C17 C18 C19 177.0(9) . . . . ?
C17 C18 C19 C20 2.2(16) . . . . ?
C18 C19 C20 C21 -3.9(16) . . . . ?
C19 C20 C21 N7 2.8(14) . . . . ?
C19 C20 C21 N9 178.0(9) . . . . ?
C24 N9 C21 N7 -127.1(8) . . . . ?
Cu3 N9 C21 N7 66.7(8) . . . . ?
C24 N9 C21 C20 57.3(12) . . . . ?
Cu3 N9 C21 C20 -108.9(9) . . . . ?
C21 N9 C24 O13 2.7(15) . . . . ?
Cu3 N9 C24 O13 170.7(10) . . . . ?
C21 N9 C24 C25 179.2(7) . . . . ?
Cu3 N9 C24 C25 -12.9(9) . . . . ?
O14 C25 C24 O13 3.1(15) . . . . ?
O15 C25 C24 O13 -174.3(9) . . . . ?
O14 C25 C24 N9 -173.8(8) . . . . ?
O15 C25 C24 N9 8.9(11) . . . . ?
O14 C25 O15 Cu3 -177.5(8) . . . . ?
C24 C25 O15 Cu3 -0.2(10) . . . . ?
C20 C21 N7 C17 0.0(12) . . . . ?
N9 C21 N7 C17 -175.8(6) . . . . ?
C20 C21 N7 Cu2 -179.7(7) . . . . ?
N9 C21 N7 Cu2 4.5(8) . . . . ?
C18 C17 N7 C21 -1.8(11) . . . . ?
N8 C17 N7 C21 -178.5(6) . . . . ?
C18 C17 N7 Cu2 177.9(6) . . . . ?
N8 C17 N7 Cu2 1.2(10) . . . . ?
C1 N1 C5 C4 -3.2(10) . . . . ?
Cu1 N1 C5 C4 174.7(5) . . . . ?
C1 N1 C5 N3 -179.6(6) . . . . ?
Cu1 N1 C5 N3 -1.6(8) . . . . ?
N1 C5 N3 C6 -137.3(7) . . . . ?
C4 C5 N3 C6 46.3(10) . . . . ?
N1 C5 N3 Cu2 49.3(8) . . . . ?
C4 C5 N3 Cu2 -127.1(6) . . . . ?
C5 N3 C6 O1 3.7(12) . . . . ?
Cu2 N3 C6 O1 177.9(7) . . . . ?
C5 N3 C6 C7 -178.4(6) . . . . ?
Cu2 N3 C6 C7 -4.3(8) . . . . ?
O2 C7 C6 O1 -5.5(12) 6_546 . . . ?
O3 C7 C6 O1 175.1(7) . . . . ?
Sr1 C7 C6 O1 -4.0(6) 6_546 . . . ?
O2 C7 C6 N3 176.4(7) 6_546 . . . ?
O3 C7 C6 N3 -3.1(10) . . . . ?
Sr1 C7 C6 N3 177.8(6) 6_546 . . . ?
O2 C7 C6 Sr1 -1.5(7) 6_546 . . 6_546 ?
O3 C7 C6 Sr1 179.1(7) . . . 6_546 ?
N3 C6 O1 Sr1 -176.3(6) . . . 6_546 ?
C7 C6 O1 Sr1 6.0(10) . . . 6_546 ?
C2 C3 C4 C5 -1.8(11) . . . . ?
N1 C5 C4 C3 4.0(10) . . . . ?
N3 C5 C4 C3 -179.9(6) . . . . ?
C5 N1 C1 N2 179.8(6) . . . . ?
Cu1 N1 C1 N2 1.9(9) . . . . ?
C5 N1 C1 C2 0.3(10) . . . . ?
Cu1 N1 C1 C2 -177.6(5) . . . . ?
C3 C2 C1 N1 1.7(11) . . . . ?
C3 C2 C1 N2 -177.8(7) . . . . ?
O8 C16 O9 Cu3 176.7(6) . . . . ?
C15 C16 O9 Cu3 -1.6(9) . . . . ?
O2 C7 O3 Cu2 -170.8(7) 6_546 . . . ?
C6 C7 O3 Cu2 8.5(9) . . . . ?
Sr1 C7 O3 Cu2 -175(2) 6_546 . . . ?

_refine_diff_density_max         1.343
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.119



# start Validation Reply Form
_vrf_PLAT220_Sr_Cu3L2L1          
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range        6.7 Ratio 
RESPONSE: This error message is due to water molecules coordinated to Sr atoms. This water molecules has site occupancy factor set to 1.0, 
however is involved in many hydrogen bonds, which can cause this error message.
;
_vrf_PLAT242_Sr_Cu3L2L1          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Sr1 Check 
RESPONSE: This error message appears because the presence of a slight disorder involving oxigen atoms from water molecules coordinate to Sr atoms. 
;
_vrf_PLAT420_Sr_Cu3L2L1          
;
PROBLEM: D-H Without Acceptor       O1W      --H1A            Please Check 
RESPONSE: This is because some water molecules has their hydrogen towards void. So there are acceptors, but their low electronic density peaks were removed by squeeze.    
;
# end Validation Reply Form
