# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2467009'
loop_
_audit_author_name
_audit_author_address
'Abhishek Banerjee'
;Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2025-10-22 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H37 Cu N2 O37.12 P4 V5'
_chemical_formula_weight         1293.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2663 1.6689 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9203(4)
_cell_length_b                   30.1729(11)
_cell_length_c                   9.7094(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4664.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4314
_cell_measurement_theta_min      15.70
_cell_measurement_theta_max      59.05

_exptl_crystal_description       'tiny plate'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    9.453
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Metal Jet D2+'
_diffrn_measurement_device_type  'Eulerian 4-circle diffractometer'
_diffrn_measurement_method       'STOE STADIVARI'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16138
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.161
_diffrn_reflns_theta_max         54.987
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4392
_reflns_number_gt                2352
_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       APEX-5
_computing_cell_refinement       APEX-5
_computing_data_reduction        APEX-5
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  enCIFer
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4392
_refine_ls_number_parameters     297
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.750000 0.000000 0.1422(2) 0.0316(5) Uani 1 2 d DS T P . .
V1 V 0.49038(14) 0.250000 -0.250000 0.0293(5) Uani 1 2 d S T P . .
V2 V 0.68240(8) 0.13347(4) -0.22269(13) 0.0192(3) Uani 1 1 d D . . . .
V3 V 0.67296(8) 0.18629(4) 0.06340(13) 0.0179(3) Uani 1 1 d D . . . .
P1 P 0.49010(13) 0.14173(7) -0.2511(2) 0.0193(5) Uani 1 1 d D . . . .
P2 P 0.48049(12) 0.19318(7) 0.0331(2) 0.0172(5) Uani 1 1 d D . . . .
C1 C 0.5152(4) 0.1446(2) -0.0686(7) 0.0161(16) Uani 1 1 d . . . . .
C2 C 0.4908(5) 0.1008(2) 0.0085(8) 0.0178(17) Uani 1 1 d . . . . .
H2A H 0.498448 0.105388 0.106561 0.021 Uiso 1 1 calc R U . . .
H2B H 0.431673 0.094985 -0.007240 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5404(5) 0.0606(2) -0.0343(8) 0.0184(18) Uani 1 1 d . . . . .
C4 C 0.5229(5) 0.0350(3) -0.1475(8) 0.0236(19) Uani 1 1 d . . . . .
H4 H 0.476379 0.041260 -0.202116 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5746(5) 0.0001(3) -0.1796(8) 0.0239(19) Uani 1 1 d . . . . .
H5 H 0.562509 -0.017380 -0.255906 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6430(5) -0.0093(2) -0.1014(8) 0.027(2) Uani 1 1 d . . . . .
H6 H 0.678163 -0.032624 -0.125553 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6095(5) 0.0494(2) 0.0408(8) 0.0198(18) Uani 1 1 d . . . . .
H7 H 0.622457 0.066494 0.117636 0.024 Uiso 1 1 calc R U . . .
C1A C 0.750000 0.000000 0.3823(16) 0.053(4) Uani 1 2 d S T P . .
C2A C 0.750000 0.000000 0.5383(16) 0.102(8) Uani 1 2 d S T P . .
H2AA H 0.804396 -0.008721 0.571241 0.153 Uiso 0.5 1 calc R U P . .
H2AB H 0.737116 0.029217 0.571241 0.153 Uiso 0.5 1 calc R U P . .
H2AC H 0.708488 -0.020495 0.571240 0.153 Uiso 0.5 1 calc R U P . .
N1 N 0.6599(4) 0.0151(2) 0.0103(7) 0.0247(16) Uani 1 1 d . . . . .
O1P1 O 0.4762(4) 0.18854(18) -0.3065(6) 0.0341(15) Uani 1 1 d . . . . .
O2P1 O 0.5738(3) 0.12317(19) -0.3068(5) 0.0258(13) Uani 1 1 d D . . . .
H2P1 H 0.5659(14) 0.114(2) -0.389(3) 0.039 Uiso 1 1 d D U . . .
O3P1 O 0.4171(3) 0.11200(19) -0.2788(5) 0.0275(14) Uani 1 1 d . . . . .
O1P2 O 0.4697(4) 0.23319(19) -0.0588(6) 0.0424(17) Uani 1 1 d . . . . .
O2P2 O 0.5583(3) 0.20004(19) 0.1242(6) 0.0306(15) Uani 1 1 d D . . . .
H2P2 H 0.5441(15) 0.216(2) 0.193(5) 0.046 Uiso 1 1 d D U . . .
O3P2 O 0.4037(3) 0.18323(17) 0.1174(5) 0.0220(13) Uani 1 1 d . . . . .
O1V1 O 0.5939(6) 0.250000 -0.250000 0.066(3) Uani 1 2 d S T P . .
O1V2 O 0.7267(3) 0.08683(19) -0.2518(6) 0.0343(15) Uani 1 1 d . . . . .
O1V3 O 0.7095(4) 0.1716(2) 0.2108(6) 0.0461(18) Uani 1 1 d . . . . .
O2V1 O 0.3438(6) 0.250000 -0.250000 0.067(3) Uani 1 2 d S T P . .
O2V2 O 0.7198(4) 0.16974(19) -0.3321(6) 0.0347(15) Uani 1 1 d . . . . .
O2V3 O 0.7089(4) 0.23535(19) 0.0284(6) 0.0349(15) Uani 1 1 d . . . . .
O23 O 0.7493(3) 0.15156(17) -0.0577(5) 0.0233(13) Uani 1 1 d . . . . .
O1 O 0.6056(3) 0.14830(15) -0.0649(5) 0.0138(11) Uani 1 1 d . . . . .
O1CU O 0.7892(4) 0.07608(19) 0.1359(7) 0.0403(17) Uani 1 1 d G . . . .
H1CA H 0.820249 0.089911 0.192940 0.060 Uiso 1 1 d DG U . . .
H1CB H 0.773088 0.095960 0.079689 0.060 Uiso 1 1 d DG U . . .
O1AC O 0.6829(4) 0.0108(2) 0.3168(6) 0.0476(18) Uani 1 1 d . . . . .
O2W O 0.7984(4) 0.250000 0.750000 0.065(3) Uani 1 2 d GS T P . .
H2WA H 0.827854 0.231180 0.793693 0.098 Uiso 0.5 1 d G U P . .
H2WB H 0.755255 0.253840 0.800195 0.098 Uiso 0.5 1 d G U P . .
O4W O 0.5850(4) 0.30712(17) 0.0626(4) 0.058(2) Uani 1 1 d G . . . .
H4WA H 0.559028 0.289302 0.009764 0.087 Uiso 1 1 d G U . . .
H4WB H 0.606899 0.325992 0.008429 0.087 Uiso 1 1 d G U . . .
O1WA O 0.7932(3) 0.12994(9) 0.4473(4) 0.025(10) Uiso 0.177(12) 1 d G . P A 1
H1WA H 0.828337 0.117750 0.393373 0.038 Uiso 0.235(16) 1 d G U P A 1
H1WB H 0.751085 0.112650 0.446865 0.038 Uiso 0.235(16) 1 d G U P A 1
O3WA O 0.4384(3) 0.14245(18) 0.3683(6) 0.040(3) Uiso 0.712(11) 1 d G . P B 1
H3WA H 0.409847 0.120693 0.398337 0.060 Uiso 0.712(11) 1 d G U P B 1
H3WB H 0.420408 0.164623 0.413488 0.060 Uiso 0.712(11) 1 d G U P B 1
O5WA O 0.6221(4) 0.09453(9) 0.4216(5) 0.025(6) Uiso 0.288(12) 1 d G . P C 1
H5WA H 0.577126 0.080642 0.402565 0.038 Uiso 0.58(2) 1 d G U P C 1
H5WB H 0.660856 0.079131 0.385235 0.038 Uiso 0.58(2) 1 d G U P C 1
O1WB O 0.8196(3) 0.18403(11) 0.4273(2) 0.029(4) Uiso 0.382(8) 1 d G . P A 2
H1WC H 0.810056 0.156590 0.439271 0.044 Uiso 0.765(16) 1 d G U P A 2
H1WD H 0.781426 0.197040 0.473228 0.044 Uiso 0.765(16) 1 d G U P A 2
O3WB O 0.4181(4) 0.0679(2) 0.4871(7) 0.067(9) Uiso 0.288(11) 1 d G . P B 2
H3WC H 0.406423 0.044763 0.440727 0.101 Uiso 0.288(11) 1 d G U P B 2
H3WD H 0.452569 0.058953 0.547952 0.101 Uiso 0.288(11) 1 d G U P B 2
O5WB O 0.5593(4) 0.07193(12) 0.4272(6) 0.028(8) Uiso 0.212(12) 1 d G . P C 2
H5WC H 0.514682 0.066862 0.472648 0.042 Uiso 0.42(2) 1 d G U P C 2
H5WD H 0.581883 0.093792 0.468136 0.042 Uiso 0.42(2) 1 d G U P C 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 N1 1.976(6) 2_655 ?
Cu1 N1 1.976(6) . ?
Cu1 O1AC 2.030(6) 2_655 ?
Cu1 O1AC 2.030(6) . ?
Cu1 C1A 2.330(16) . ?
Cu1 O1CU 2.380(6) . ?
Cu1 O1CU 2.380(6) 2_655 ?
V1 O1V1 1.647(10) . ?
V1 O1P1 1.947(6) 3_554 ?
V1 O1P1 1.947(6) . ?
V1 O1P2 1.952(6) . ?
V1 O1P2 1.952(6) 3_554 ?
V1 O2V1 2.334(10) . ?
V2 O1V2 1.599(6) . ?
V2 O2V2 1.638(6) . ?
V2 O2P1 1.937(5) . ?
V2 O23 2.000(5) . ?
V2 O1 2.011(5) . ?
V3 O1V3 1.607(6) . ?
V3 O2V3 1.623(6) . ?
V3 O2P2 1.962(5) . ?
V3 O23 1.990(5) . ?
V3 O1 2.005(5) . ?
P1 O3P1 1.492(5) . ?
P1 O1P1 1.528(6) . ?
P1 O2P1 1.543(5) . ?
P1 C1 1.818(8) . ?
P2 O3P2 1.502(5) . ?
P2 O1P2 1.511(6) . ?
P2 O2P2 1.537(5) . ?
P2 C1 1.850(7) . ?
C1 O1 1.444(8) . ?
C1 C2 1.567(10) . ?
C2 C3 1.506(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C7 1.362(10) . ?
C3 C4 1.373(10) . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(11) . ?
C5 H5 0.9300 . ?
C6 N1 1.338(9) . ?
C6 H6 0.9300 . ?
C7 N1 1.343(9) . ?
C7 H7 0.9300 . ?
C1A O1AC 1.284(9) . ?
C1A O1AC 1.284(9) 2_655 ?
C1A C2A 1.51(2) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A H2AA 0.9600 2_655 ?
C2A H2AB 0.9601 2_655 ?
C2A H2AC 0.9600 2_655 ?
O2P1 H2P1 0.854(9) . ?
O2P2 H2P2 0.855(9) . ?
O1CU H1CA 0.8511 . ?
O1CU H1CB 0.8508 . ?
O2W H2WA 0.8498 . ?
O2W H2WB 0.8502 . ?
O2W H2WA 0.8498 3_556 ?
O2W H2WB 0.8502 3_556 ?
O4W H4WA 0.8498 . ?
O4W H4WB 0.8500 . ?
O1WA H1WA 0.8499 . ?
O1WA H1WB 0.8499 . ?
O3WA H3WA 0.8502 . ?
O3WA H3WB 0.8497 . ?
O5WA H5WA 0.8496 . ?
O5WA H5WB 0.8498 . ?
O1WB H1WC 0.8498 . ?
O1WB H1WD 0.8502 . ?
O3WB H3WC 0.8501 . ?
O3WB H3WD 0.8498 . ?
O5WB H5WC 0.8499 . ?
O5WB H5WD 0.8501 . ?

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
N1 Cu1 N1 99.2(4) 2_655 . ?
N1 Cu1 O1AC 97.1(3) 2_655 2_655 ?
N1 Cu1 O1AC 163.8(3) . 2_655 ?
N1 Cu1 O1AC 163.8(3) 2_655 . ?
N1 Cu1 O1AC 97.1(3) . . ?
O1AC Cu1 O1AC 66.7(4) 2_655 . ?
N1 Cu1 C1A 130.42(19) 2_655 . ?
N1 Cu1 C1A 130.42(19) . . ?
O1AC Cu1 C1A 33.36(18) 2_655 . ?
O1AC Cu1 C1A 33.35(18) . . ?
N1 Cu1 O1CU 90.9(3) 2_655 . ?
N1 Cu1 O1CU 87.2(2) . . ?
O1AC Cu1 O1CU 92.2(2) 2_655 . ?
O1AC Cu1 O1CU 90.3(3) . . ?
C1A Cu1 O1CU 91.47(16) . . ?
N1 Cu1 O1CU 87.2(2) 2_655 2_655 ?
N1 Cu1 O1CU 90.9(3) . 2_655 ?
O1AC Cu1 O1CU 90.3(3) 2_655 2_655 ?
O1AC Cu1 O1CU 92.2(2) . 2_655 ?
C1A Cu1 O1CU 91.47(16) . 2_655 ?
O1CU Cu1 O1CU 177.1(3) . 2_655 ?
O1V1 V1 O1P1 96.67(18) . 3_554 ?
O1V1 V1 O1P1 96.67(18) . . ?
O1P1 V1 O1P1 166.7(4) 3_554 . ?
O1V1 V1 O1P2 99.7(2) . . ?
O1P1 V1 O1P2 87.7(2) 3_554 . ?
O1P1 V1 O1P2 90.0(2) . . ?
O1V1 V1 O1P2 99.7(2) . 3_554 ?
O1P1 V1 O1P2 90.0(2) 3_554 3_554 ?
O1P1 V1 O1P2 87.7(2) . 3_554 ?
O1P2 V1 O1P2 160.5(4) . 3_554 ?
O1V1 V1 O2V1 180.0 . . ?
O1P1 V1 O2V1 83.33(18) 3_554 . ?
O1P1 V1 O2V1 83.33(18) . . ?
O1P2 V1 O2V1 80.3(2) . . ?
O1P2 V1 O2V1 80.3(2) 3_554 . ?
O1V2 V2 O2V2 108.2(3) . . ?
O1V2 V2 O2P1 100.2(3) . . ?
O2V2 V2 O2P1 99.1(3) . . ?
O1V2 V2 O23 98.5(3) . . ?
O2V2 V2 O23 98.2(3) . . ?
O2P1 V2 O23 149.0(2) . . ?
O1V2 V2 O1 126.8(3) . . ?
O2V2 V2 O1 124.5(3) . . ?
O2P1 V2 O1 79.3(2) . . ?
O23 V2 O1 69.71(19) . . ?
O1V3 V3 O2V3 108.1(3) . . ?
O1V3 V3 O2P2 97.3(3) . . ?
O2V3 V3 O2P2 101.4(3) . . ?
O1V3 V3 O23 99.2(3) . . ?
O2V3 V3 O23 98.1(2) . . ?
O2P2 V3 O23 149.0(2) . . ?
O1V3 V3 O1 126.1(3) . . ?
O2V3 V3 O1 125.4(3) . . ?
O2P2 V3 O1 79.06(19) . . ?
O23 V3 O1 70.03(19) . . ?
O3P1 P1 O1P1 112.3(3) . . ?
O3P1 P1 O2P1 113.0(3) . . ?
O1P1 P1 O2P1 109.7(3) . . ?
O3P1 P1 C1 112.1(3) . . ?
O1P1 P1 C1 109.3(3) . . ?
O2P1 P1 C1 99.8(3) . . ?
O3P2 P2 O1P2 112.9(3) . . ?
O3P2 P2 O2P2 111.7(3) . . ?
O1P2 P2 O2P2 108.9(4) . . ?
O3P2 P2 C1 112.1(3) . . ?
O1P2 P2 C1 110.6(3) . . ?
O2P2 P2 C1 100.0(3) . . ?
O1 C1 C2 107.4(6) . . ?
O1 C1 P1 104.3(4) . . ?
C2 C1 P1 111.7(5) . . ?
O1 C1 P2 102.9(4) . . ?
C2 C1 P2 109.8(5) . . ?
P1 C1 P2 119.5(4) . . ?
C3 C2 C1 114.7(6) . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C7 C3 C4 116.9(7) . . ?
C7 C3 C2 118.4(7) . . ?
C4 C3 C2 124.6(7) . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N1 C6 C5 120.0(7) . . ?
N1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C3 123.8(7) . . ?
N1 C7 H7 118.1 . . ?
C3 C7 H7 118.1 . . ?
O1AC C1A O1AC 120.7(14) . 2_655 ?
O1AC C1A C2A 119.6(7) . . ?
O1AC C1A C2A 119.6(7) 2_655 . ?
O1AC C1A Cu1 60.4(7) . . ?
O1AC C1A Cu1 60.4(7) 2_655 . ?
C2A C1A Cu1 180.0 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C2A H2AA 109.473(1) . 2_655 ?
H2AA C2A H2AA 141.1 . 2_655 ?
H2AB C2A H2AA 56.3 . 2_655 ?
H2AC C2A H2AA 56.2 . 2_655 ?
C1A C2A H2AB 109.471(1) . 2_655 ?
H2AA C2A H2AB 56.3 . 2_655 ?
H2AB C2A H2AB 141.1 . 2_655 ?
H2AC C2A H2AB 56.3 . 2_655 ?
H2AA C2A H2AB 109.5 2_655 2_655 ?
C1A C2A H2AC 109.472(3) . 2_655 ?
H2AA C2A H2AC 56.3 . 2_655 ?
H2AB C2A H2AC 56.2 . 2_655 ?
H2AC C2A H2AC 141.1 . 2_655 ?
H2AA C2A H2AC 109.5 2_655 2_655 ?
H2AB C2A H2AC 109.5 2_655 2_655 ?
C6 N1 C7 118.8(7) . . ?
C6 N1 Cu1 123.0(5) . . ?
C7 N1 Cu1 117.9(6) . . ?
P1 O1P1 V1 139.9(4) . . ?
P1 O2P1 V2 124.4(3) . . ?
P1 O2P1 H2P1 108.4(16) . . ?
V2 O2P1 H2P1 125.2(17) . . ?
P2 O1P2 V1 138.6(4) . . ?
P2 O2P2 V3 123.2(3) . . ?
P2 O2P2 H2P2 108.1(16) . . ?
V3 O2P2 H2P2 126.9(17) . . ?
V3 O23 V2 107.0(2) . . ?
C1 O1 V3 126.3(4) . . ?
C1 O1 V2 124.8(4) . . ?
V3 O1 V2 106.0(2) . . ?
Cu1 O1CU H1CA 127.5 . . ?
Cu1 O1CU H1CB 128.1 . . ?
H1CA O1CU H1CB 104.3 . . ?
C1A O1AC Cu1 86.3(7) . . ?
H2WA O2W H2WB 104.5 . . ?
H2WA O2W H2WA 113.0 . 3_556 ?
H2WB O2W H2WA 129.8 . 3_556 ?
H2WA O2W H2WB 129.9 . 3_556 ?
H2WB O2W H2WB 72.2 . 3_556 ?
H2WA O2W H2WB 104.5 3_556 3_556 ?
H4WA O4W H4WB 104.5 . . ?
H1WA O1WA H1WB 104.5 . . ?
H3WA O3WA H3WB 104.5 . . ?
H5WA O5WA H5WB 104.6 . . ?
H1WC O1WB H1WD 104.5 . . ?
H3WC O3WB H3WD 104.5 . . ?
H5WC O5WB H5WD 104.5 . . ?

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
O3P1 P1 C1 O1 144.8(4) . . . . ?
O1P1 P1 C1 O1 -90.1(5) . . . . ?
O2P1 P1 C1 O1 24.9(5) . . . . ?
O3P1 P1 C1 C2 29.1(6) . . . . ?
O1P1 P1 C1 C2 154.2(5) . . . . ?
O2P1 P1 C1 C2 -90.8(5) . . . . ?
O3P1 P1 C1 P2 -101.0(4) . . . . ?
O1P1 P1 C1 P2 24.1(5) . . . . ?
O2P1 P1 C1 P2 139.1(4) . . . . ?
O3P2 P2 C1 O1 -143.8(4) . . . . ?
O1P2 P2 C1 O1 89.3(5) . . . . ?
O2P2 P2 C1 O1 -25.4(5) . . . . ?
O3P2 P2 C1 C2 -29.7(6) . . . . ?
O1P2 P2 C1 C2 -156.6(5) . . . . ?
O2P2 P2 C1 C2 88.7(5) . . . . ?
O3P2 P2 C1 P1 101.3(4) . . . . ?
O1P2 P2 C1 P1 -25.6(5) . . . . ?
O2P2 P2 C1 P1 -140.3(4) . . . . ?
O1 C1 C2 C3 -48.1(8) . . . . ?
P1 C1 C2 C3 65.7(7) . . . . ?
P2 C1 C2 C3 -159.3(5) . . . . ?
C1 C2 C3 C7 94.8(8) . . . . ?
C1 C2 C3 C4 -82.7(9) . . . . ?
C7 C3 C4 C5 -0.2(11) . . . . ?
C2 C3 C4 C5 177.4(7) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C5 C6 N1 1.4(12) . . . . ?
C4 C3 C7 N1 -0.3(11) . . . . ?
C2 C3 C7 N1 -178.0(7) . . . . ?
C5 C6 N1 C7 -1.8(11) . . . . ?
C5 C6 N1 Cu1 172.7(6) . . . . ?
C3 C7 N1 C6 1.2(11) . . . . ?
C3 C7 N1 Cu1 -173.5(6) . . . . ?
O3P1 P1 O1P1 V1 135.3(5) . . . . ?
O2P1 P1 O1P1 V1 -98.1(6) . . . . ?
C1 P1 O1P1 V1 10.3(7) . . . . ?
O3P1 P1 O2P1 V2 -148.4(4) . . . . ?
O1P1 P1 O2P1 V2 85.5(4) . . . . ?
C1 P1 O2P1 V2 -29.2(4) . . . . ?
O3P2 P2 O1P2 V1 -133.1(6) . . . . ?
O2P2 P2 O1P2 V1 102.3(6) . . . . ?
C1 P2 O1P2 V1 -6.7(8) . . . . ?
O3P2 P2 O2P2 V3 150.5(4) . . . . ?
O1P2 P2 O2P2 V3 -84.2(5) . . . . ?
C1 P2 O2P2 V3 31.8(5) . . . . ?
C2 C1 O1 V3 -100.5(6) . . . . ?
P1 C1 O1 V3 140.8(3) . . . . ?
P2 C1 O1 V3 15.3(6) . . . . ?
C2 C1 O1 V2 101.5(6) . . . . ?
P1 C1 O1 V2 -17.2(6) . . . . ?
P2 C1 O1 V2 -142.7(3) . . . . ?
O1AC C1A O1AC Cu1 0.006(1) 2_655 . . . ?
C2A C1A O1AC Cu1 180.000(2) . . . . ?

_refine_diff_density_max         1.156
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2467010'
loop_
_audit_author_name
_audit_author_address
'Abhishek Banerjee'
;Visvesvaraya National Institute of Technology
India
;
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H120.34 Cu4 N8 O115 P16 V12'
_chemical_formula_weight         4106.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2663 1.6689 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   36.8600(7)
_cell_length_b                   11.45950(10)
_cell_length_c                   19.6314(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.7040(10)
_cell_angle_gamma                90
_cell_volume                     7649.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    71269
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      64.48

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             4129
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.685
_shelx_estimated_absorpt_T_min   0.422
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_source                   'Metal Jet D2+'
_diffrn_measurement_device_type  'Eulerian 4-circle diffractometer'
_diffrn_measurement_method       'STOE STADIVARI'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47490
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         62.507
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9182
_reflns_number_gt                8338
_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       APEX-5
_computing_cell_refinement       APEX-5
_computing_data_reduction        APEX-5
_computing_structure_solution    'SHELXS 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  enCIFer
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1291P)²+29.1733P] 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         9182
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1806
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Cu1 Cu 0.38889(2) 0.14939(5) 0.67019(3) 0.02254(14) Uani 1 1 d . . . . .
V1 V 0.33838(2) -0.00194(5) 0.51474(3) 0.02094(15) Uani 1 1 d . . . . .
V2 V 0.34286(2) 0.37579(5) 0.70720(3) 0.02045(14) Uani 1 1 d . . . . .
V3 V 0.22160(2) 0.13601(5) 0.59988(3) 0.02006(14) Uani 1 1 d . . . . .
P1 P 0.35692(3) 0.19846(8) 0.43330(5) 0.02100(19) Uani 1 1 d . . . . .
P2 P 0.35442(3) 0.37824(7) 0.55018(5) 0.02060(18) Uani 1 1 d . . . . .
P3 P 0.30335(3) 0.00623(7) 0.64580(5) 0.01878(18) Uani 1 1 d . . . . .
P4 P 0.29743(3) 0.18934(7) 0.75864(4) 0.01968(18) Uani 1 1 d . . . . .
C1 C 0.37486(10) 0.2416(3) 0.53084(18) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.42078(11) 0.2477(3) 0.5662(2) 0.0273(7) Uani 1 1 d . . . . .
H2A H 0.430283 0.279546 0.530378 0.033 Uiso 1 1 calc R U . . .
H2B H 0.428769 0.300296 0.608171 0.033 Uiso 1 1 calc R U . . .
C3 C 0.43926(11) 0.1314(4) 0.5911(2) 0.0274(7) Uani 1 1 d . . . . .
C4 C 0.46214(12) 0.0735(4) 0.5602(2) 0.0360(9) Uani 1 1 d . . . . .
H4 H 0.465920 0.105482 0.519865 0.043 Uiso 1 1 calc R U . . .
C5 C 0.47938(14) -0.0320(5) 0.5893(3) 0.0427(11) Uani 1 1 d . . . . .
H5 H 0.495526 -0.070198 0.569968 0.051 Uiso 1 1 calc R U . . .
C6 C 0.47236(16) -0.0793(5) 0.6471(3) 0.0478(12) Uani 1 1 d . . . . .
H6 H 0.483451 -0.150648 0.667041 0.057 Uiso 1 1 calc R U . . .
C7 C 0.44878(14) -0.0205(4) 0.6751(3) 0.0408(10) Uani 1 1 d . . . . .
H7 H 0.443781 -0.053385 0.713967 0.049 Uiso 1 1 calc R U . . .
C8 C 0.32892(10) 0.1118(3) 0.71996(18) 0.0202(6) Uani 1 1 d . . . . .
C9 C 0.36318(11) 0.0441(3) 0.78083(19) 0.0241(7) Uani 1 1 d . . . . .
H9A H 0.353511 0.012076 0.816406 0.029 Uiso 1 1 calc R U . . .
H9B H 0.371123 -0.020742 0.757944 0.029 Uiso 1 1 calc R U . . .
C10 C 0.39834(11) 0.1187(3) 0.82068(19) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.41140(13) 0.1438(4) 0.8956(2) 0.0320(8) Uani 1 1 d . . . . .
H11 H 0.398741 0.112524 0.924183 0.038 Uiso 1 1 calc R U . . .
C12 C 0.44359(13) 0.2162(4) 0.9267(2) 0.0381(9) Uani 1 1 d . . . . .
H12 H 0.452459 0.235441 0.976519 0.046 Uiso 1 1 calc R U . . .
C13 C 0.46264(13) 0.2603(4) 0.8835(2) 0.0385(9) Uani 1 1 d . . . . .
H13 H 0.484343 0.309057 0.903828 0.046 Uiso 1 1 calc R U . . .
C14 C 0.44864(12) 0.2300(4) 0.8098(2) 0.0337(8) Uani 1 1 d . . . . .
H14 H 0.461336 0.258405 0.780437 0.040 Uiso 1 1 calc R U . . .
N1 N 0.43276(10) 0.0830(3) 0.64809(18) 0.0303(7) Uani 1 1 d . . . . .
N2 N 0.41710(10) 0.1604(3) 0.77937(17) 0.0268(6) Uani 1 1 d . . . . .
O1C1 O 0.36012(7) 0.1518(2) 0.56360(13) 0.0209(5) Uani 1 1 d . . . . .
O1C8 O 0.34312(7) 0.2021(2) 0.68648(13) 0.0203(5) Uani 1 1 d . . . . .
O1P1 O 0.35807(8) 0.0655(2) 0.44212(14) 0.0253(5) Uani 1 1 d . . . . .
O1P2 O 0.19051(8) 0.1271(2) 0.48846(14) 0.0243(5) Uani 1 1 d . . . . .
O1P3 O 0.33447(7) -0.0223(2) 0.61351(13) 0.0218(5) Uani 1 1 d . . . . .
O1P4 O 0.31342(9) 0.3148(2) 0.76384(15) 0.0274(5) Uani 1 1 d . . . . .
O1V1 O 0.35922(10) -0.1287(2) 0.51748(17) 0.0344(6) Uani 1 1 d . . . . .
O1V2 O 0.37996(9) 0.4279(3) 0.77609(15) 0.0332(6) Uani 1 1 d . . . . .
O1V3 O 0.25052(8) 0.2958(2) 0.57099(15) 0.0266(5) Uani 1 1 d . . . . .
O2P1 O 0.18613(8) 0.2628(2) 0.60507(14) 0.0246(5) Uani 1 1 d . . . . .
O2P2 O 0.36723(8) 0.3724(2) 0.63491(14) 0.0232(5) Uani 1 1 d . . . . .
O2P3 O 0.26745(7) 0.0640(2) 0.58719(13) 0.0219(5) Uani 1 1 d . . . . .
O2P4 O 0.25493(8) 0.1824(2) 0.70438(13) 0.0258(5) Uani 1 1 d . . . . .
O2V1 O 0.29179(8) -0.0087(2) 0.46208(14) 0.0275(6) Uani 1 1 d . . . . .
O2V2 O 0.31175(9) 0.4827(2) 0.67150(15) 0.0290(6) Uani 1 1 d . . . . .
O2V3 O 0.20253(9) 0.0244(3) 0.62214(16) 0.0337(6) Uani 1 1 d . . . . .
O3P1 O 0.38203(8) 0.2449(3) 0.39488(15) 0.0296(6) Uani 1 1 d . . . . .
O3P2 O 0.37310(9) 0.4789(2) 0.52727(15) 0.0300(6) Uani 1 1 d . . . . .
O3P3 O 0.29342(8) -0.0977(2) 0.68273(14) 0.0245(5) Uani 1 1 d . . . . .
O3P4 O 0.30286(8) 0.1459(2) 0.83391(14) 0.0254(5) Uani 1 1 d . . . . .
O2W O 0.41790(8) 0.4835(2) 0.41978(17) 0.0922(19) Uani 1 1 d G . . . .
H2WA H 0.404523 0.506892 0.376128 0.138 Uiso 1 1 d G U . . .
H2WB H 0.401421 0.447622 0.432747 0.138 Uiso 1 1 d G U . . .
O5W O 0.50000(6) 0.4077(2) 0.75000(18) 0.123(9) Uani 0.5 2 d G T P . .
H5WA H 0.515283 0.362242 0.739388 0.184 Uiso 0.25 1 d G U P . .
H5WB H 0.484750 0.362238 0.760802 0.184 Uiso 0.25 1 d G U P . .
O8W O 0.50856(8) 0.6487(3) 0.5726(2) 0.112(10) Uani 0.25 1 d G . P . .
H8WA H 0.517653 0.716970 0.585268 0.168 Uiso 0.555(6) 1 d G U P A 1
H8WB H 0.512173 0.614351 0.613067 0.168 Uiso 0.555(6) 1 d G U P A 1
O9W O 0.23795(6) -0.24684(14) 0.59302(10) 0.0337(6) Uani 1 1 d G . . . .
H9WA H 0.254317 -0.207417 0.628133 0.051 Uiso 1 1 d G U . . .
H9WB H 0.230169 -0.300059 0.614361 0.051 Uiso 1 1 d G U . . .
O10W O 0.23732(8) 0.43875(15) 0.69888(15) 0.0441(8) Uani 1 1 d G . . . .
H10A H 0.259262 0.421025 0.732738 0.066 Uiso 1 1 d G U . . .
H10B H 0.228304 0.380160 0.670877 0.066 Uiso 1 1 d G U . . .
O11W O 0.28383(7) -0.38860(13) 0.53609(11) 0.0519(9) Uani 1 1 d G . . . .
H11A H 0.274327 -0.333284 0.505544 0.078 Uiso 1 1 d G U . . .
H11B H 0.302895 -0.357720 0.571347 0.078 Uiso 1 1 d G U . . .
O12W O 0.35452(8) 0.66074(17) 0.42987(15) 0.0378(9) Uani 0.75 1 d G . P . .
H12A H 0.352757 0.597475 0.450975 0.057 Uiso 0.75 1 d G U P . .
H12B H 0.332108 0.668582 0.394992 0.057 Uiso 0.75 1 d G U P . .
O1WA O 0.31958(7) -0.31146(15) 0.75559(10) 0.0303(13) Uani 0.555(6) 1 d G . P A
1
H1WA H 0.320125 -0.246635 0.734962 0.045 Uiso 0.740(8) 1 d G U P A 1
H1WB H 0.316947 -0.362257 0.722453 0.045 Uiso 0.740(8) 1 d G U P A 1
O3WA O 0.35390(6) -0.27078(14) 0.64427(11) 0.0445(16) Uani 0.555(6) 1 d G . P A
1
H3WA H 0.375941 -0.260568 0.679775 0.067 Uiso 0.555(6) 1 d G U P A 1
H3WB H 0.351451 -0.212213 0.616252 0.067 Uiso 0.555(6) 1 d G U P A 1
O4WA O 0.43590(6) -0.1874(2) 0.83067(13) 0.094(4) Uani 0.555(6) 1 d G . P A 1
H4WA H 0.417713 -0.232820 0.830786 0.141 Uiso 0.555(6) 1 d G U P A 1
H4WB H 0.431086 -0.176108 0.785199 0.141 Uiso 0.555(6) 1 d G U P A 1
O6WA O 0.45030(7) 0.5493(2) 0.60949(17) 0.138(8) Uiso 0.432(14) 1 d G . P B 1
H6WA H 0.452803 0.600351 0.580139 0.207 Uiso 0.432(14) 1 d G U P B 1
H6WB H 0.470731 0.557245 0.648760 0.207 Uiso 0.432(14) 1 d G U P B 1
O7WA O 0.44439(7) 0.5337(2) 0.75625(15) 0.119(7) Uani 0.370(4) 1 d G . P A 1
H7WA H 0.429987 0.531839 0.710470 0.179 Uiso 0.370(4) 1 d G U P A 1
H7WB H 0.463357 0.487905 0.760866 0.179 Uiso 0.370(4) 1 d G U P A 1
O1WB O 0.34510(6) -0.28699(15) 0.74582(10) 0.031(4) Uani 0.195(6) 1 d G . P A 2
H1WC H 0.345143 -0.261071 0.786445 0.047 Uiso 0.195(6) 1 d G U P A 2
H1WD H 0.333567 -0.238484 0.711516 0.047 Uiso 0.195(6) 1 d G U P A 2
O3WB O 0.36227(6) -0.31296(14) 0.61328(13) 0.035(4) Uani 0.195(6) 1 d G . P A 2
H3WC H 0.381815 -0.358058 0.621509 0.052 Uiso 0.195(6) 1 d G U P A 2
H3WD H 0.370992 -0.259010 0.645215 0.052 Uiso 0.195(6) 1 d G U P A 2
O4WB O 0.4600(5) -0.2299(19) 0.9127(12) 0.057(6) Uani 0.195(6) 1 d . . P A 2
O6WB O 0.4240(5) 0.6314(13) 0.6195(7) 0.069(5) Uiso 0.318(14) 1 d G . P B 2
H6WC H 0.403637 0.669471 0.593260 0.104 Uiso 0.318(14) 1 d G U P B 2
H6WD H 0.432765 0.603549 0.588682 0.104 Uiso 0.318(14) 1 d G U P B 2
O7WB O 0.4217(6) 0.6164(15) 0.7263(8) 0.022(4) Uani 0.130(4) 1 d G . P A 2
H7WC H 0.403352 0.567644 0.705836 0.033 Uiso 0.130(4) 1 d G U P A 2
H7WD H 0.438976 0.577973 0.760743 0.033 Uiso 0.130(4) 1 d G U P A 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 O1C8 1.931(2) . ?
Cu1 O1C1 1.947(2) . ?
Cu1 N1 1.981(3) . ?
Cu1 N2 1.993(3) . ?
V1 O2V1 1.629(3) . ?
V1 O1V1 1.635(3) . ?
V1 O1P1 1.989(3) . ?
V1 O1P3 2.013(2) . ?
V1 O1C1 2.018(3) . ?
V2 O1V2 1.621(3) . ?
V2 O2V2 1.639(3) . ?
V2 O2P2 1.951(3) . ?
V2 O1P4 1.958(3) . ?
V2 O1C8 2.032(2) . ?
V3 O2V3 1.600(3) . ?
V3 O2P3 1.981(3) . ?
V3 O2P1 1.984(3) . ?
V3 O2P4 2.014(3) . ?
V3 O1P2 2.043(3) . ?
V3 O1V3 2.297(3) . ?
P1 O3P1 1.499(3) . ?
P1 O1P1 1.532(3) . ?
P1 O2P1 1.536(3) 7_556 ?
P1 C1 1.836(3) . ?
P2 O3P2 1.499(3) . ?
P2 O1P2 1.534(3) 7_556 ?
P2 O2P2 1.545(3) . ?
P2 C1 1.839(4) . ?
P3 O3P3 1.510(3) . ?
P3 O2P3 1.529(2) . ?
P3 O1P3 1.545(3) . ?
P3 C8 1.847(4) . ?
P4 O3P4 1.498(3) . ?
P4 O2P4 1.519(3) . ?
P4 O1P4 1.542(3) . ?
P4 C8 1.842(4) . ?
C1 O1C1 1.427(4) . ?
C1 C2 1.564(5) . ?
C2 C3 1.490(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.350(5) . ?
C3 C4 1.384(6) . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(7) . ?
C6 H6 0.9300 . ?
C7 N1 1.340(6) . ?
C7 H7 0.9300 . ?
C8 O1C8 1.429(4) . ?
C8 C9 1.569(5) . ?
C9 C10 1.497(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.341(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 N2 1.345(5) . ?
C14 H14 0.9300 . ?
O2W H2WA 0.8503 . ?
O2W H2WB 0.8499 . ?
O5W H5WA 0.8498 . ?
O5W H5WB 0.8509 . ?
O8W O4WB 1.76(2) 2_666 ?
O8W H8WA 0.8497 . ?
O8W H8WB 0.8492 . ?
O9W H9WA 0.8498 . ?
O9W H9WB 0.8500 . ?
O10W H10A 0.8498 . ?
O10W H10B 0.8499 . ?
O11W H11A 0.8498 . ?
O11W H11B 0.8501 . ?
O12W H12A 0.8499 . ?
O12W H12B 0.8500 . ?
O1WA H1WA 0.8500 . ?
O1WA H1WB 0.8502 . ?
O3WA H3WA 0.8499 . ?
O3WA H3WB 0.8502 . ?
O4WA H4WA 0.8495 . ?
O4WA H4WB 0.8501 . ?
O6WA H6WA 0.8507 . ?
O6WA H6WB 0.8494 . ?
O7WA H7WA 0.8496 . ?
O7WA H7WB 0.8504 . ?
O1WB H1WC 0.8505 . ?
O1WB H1WD 0.8498 . ?
O3WB H3WC 0.8498 . ?
O3WB H3WD 0.8503 . ?
O6WB H6WC 0.8496 . ?
O6WB H6WD 0.8502 . ?
O7WB H7WC 0.8499 . ?
O7WB H7WD 0.8505 . ?

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
O1C8 Cu1 O1C1 91.45(11) . . ?
O1C8 Cu1 N1 174.61(13) . . ?
O1C1 Cu1 N1 85.52(12) . . ?
O1C8 Cu1 N2 85.91(12) . . ?
O1C1 Cu1 N2 175.36(13) . . ?
N1 Cu1 N2 97.40(14) . . ?
O2V1 V1 O1V1 110.21(16) . . ?
O2V1 V1 O1P1 98.66(13) . . ?
O1V1 V1 O1P1 94.14(13) . . ?
O2V1 V1 O1P3 98.96(12) . . ?
O1V1 V1 O1P3 94.16(13) . . ?
O1P1 V1 O1P3 156.55(11) . . ?
O2V1 V1 O1C1 118.11(12) . . ?
O1V1 V1 O1C1 131.68(15) . . ?
O1P1 V1 O1C1 79.25(10) . . ?
O1P3 V1 O1C1 78.85(10) . . ?
O1V2 V2 O2V2 107.88(16) . . ?
O1V2 V2 O2P2 97.88(13) . . ?
O2V2 V2 O2P2 98.42(12) . . ?
O1V2 V2 O1P4 97.57(14) . . ?
O2V2 V2 O1P4 93.43(13) . . ?
O2P2 V2 O1P4 156.59(11) . . ?
O1V2 V2 O1C8 117.39(14) . . ?
O2V2 V2 O1C8 134.67(13) . . ?
O2P2 V2 O1C8 78.22(10) . . ?
O1P4 V2 O1C8 79.08(10) . . ?
O2V3 V3 O2P3 100.80(14) . . ?
O2V3 V3 O2P1 101.77(14) . . ?
O2P3 V3 O2P1 157.36(11) . . ?
O2V3 V3 O2P4 95.29(14) . . ?
O2P3 V3 O2P4 91.34(10) . . ?
O2P1 V3 O2P4 84.81(11) . . ?
O2V3 V3 O1P2 97.38(13) . . ?
O2P3 V3 O1P2 89.87(10) . . ?
O2P1 V3 O1P2 89.04(10) . . ?
O2P4 V3 O1P2 166.81(11) . . ?
O2V3 V3 O1V3 178.37(14) . . ?
O2P3 V3 O1V3 78.54(10) . . ?
O2P1 V3 O1V3 78.85(10) . . ?
O2P4 V3 O1V3 83.25(11) . . ?
O1P2 V3 O1V3 84.12(10) . . ?
O3P1 P1 O1P1 114.49(15) . . ?
O3P1 P1 O2P1 111.85(16) . 7_556 ?
O1P1 P1 O2P1 108.71(15) . 7_556 ?
O3P1 P1 C1 112.65(16) . . ?
O1P1 P1 C1 99.61(15) . . ?
O2P1 P1 C1 108.77(15) 7_556 . ?
O3P2 P2 O1P2 114.56(16) . 7_556 ?
O3P2 P2 O2P2 111.80(15) . . ?
O1P2 P2 O2P2 110.70(15) 7_556 . ?
O3P2 P2 C1 108.73(17) . . ?
O1P2 P2 C1 108.31(15) 7_556 . ?
O2P2 P2 C1 101.90(15) . . ?
O3P3 P3 O2P3 113.75(15) . . ?
O3P3 P3 O1P3 112.69(14) . . ?
O2P3 P3 O1P3 110.30(14) . . ?
O3P3 P3 C8 106.41(15) . . ?
O2P3 P3 C8 109.86(15) . . ?
O1P3 P3 C8 103.20(15) . . ?
O3P4 P4 O2P4 112.54(16) . . ?
O3P4 P4 O1P4 110.02(15) . . ?
O2P4 P4 O1P4 111.09(16) . . ?
O3P4 P4 C8 112.40(15) . . ?
O2P4 P4 C8 109.20(15) . . ?
O1P4 P4 C8 101.04(15) . . ?
O1C1 C1 C2 111.5(3) . . ?
O1C1 C1 P1 103.2(2) . . ?
C2 C1 P1 111.6(2) . . ?
O1C1 C1 P2 105.3(2) . . ?
C2 C1 P2 109.2(2) . . ?
P1 C1 P2 115.67(19) . . ?
C3 C2 C1 112.6(3) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 120.0(4) . . ?
N1 C3 C2 115.7(3) . . ?
C4 C3 C2 124.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C7 119.3(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
N1 C7 C6 121.7(5) . . ?
N1 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O1C8 C8 C9 112.3(3) . . ?
O1C8 C8 P4 104.0(2) . . ?
C9 C8 P4 112.0(2) . . ?
O1C8 C8 P3 106.1(2) . . ?
C9 C8 P3 107.0(2) . . ?
P4 C8 P3 115.45(19) . . ?
C10 C9 C8 113.3(3) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N2 C10 C11 121.1(4) . . ?
N2 C10 C9 115.6(3) . . ?
C11 C10 C9 123.2(4) . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
N2 C14 C13 121.6(4) . . ?
N2 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C7 N1 C3 120.0(4) . . ?
C7 N1 Cu1 121.7(3) . . ?
C3 N1 Cu1 116.4(3) . . ?
C10 N2 C14 120.2(3) . . ?
C10 N2 Cu1 116.8(3) . . ?
C14 N2 Cu1 121.2(3) . . ?
C1 O1C1 Cu1 110.5(2) . . ?
C1 O1C1 V1 124.4(2) . . ?
Cu1 O1C1 V1 116.74(12) . . ?
C8 O1C8 Cu1 110.38(19) . . ?
C8 O1C8 V2 125.9(2) . . ?
Cu1 O1C8 V2 114.30(12) . . ?
P1 O1P1 V1 117.76(14) . . ?
P2 O1P2 V3 125.73(16) 7_556 . ?
P3 O1P3 V1 135.35(15) . . ?
P4 O1P4 V2 125.21(15) . . ?
P1 O2P1 V3 139.73(16) 7_556 . ?
P2 O2P2 V2 138.33(17) . . ?
P3 O2P3 V3 128.19(14) . . ?
P4 O2P4 V3 141.91(16) . . ?
H2WA O2W H2WB 104.5 . . ?
H5WA O5W H5WB 104.5 . . ?
H8WA O8W H8WB 104.6 . . ?
H9WA O9W H9WB 104.5 . . ?
H10A O10W H10B 109.5 . . ?
H11A O11W H11B 104.5 . . ?
H12A O12W H12B 104.4 . . ?
H1WA O1WA H1WB 104.5 . . ?
H3WA O3WA H3WB 104.5 . . ?
H4WA O4WA H4WB 104.5 . . ?
H6WA O6WA H6WB 104.5 . . ?
H7WA O7WA H7WB 104.5 . . ?
H1WC O1WB H1WD 109.5 . . ?
H3WC O3WB H3WD 104.5 . . ?
H6WC O6WB H6WD 104.5 . . ?
H7WC O7WB H7WD 104.5 . . ?

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
O3P1 P1 C1 O1C1 -154.5(2) . . . . ?
O1P1 P1 C1 O1C1 -32.7(2) . . . . ?
O2P1 P1 C1 O1C1 80.9(2) 7_556 . . . ?
O3P1 P1 C1 C2 -34.6(3) . . . . ?
O1P1 P1 C1 C2 87.2(3) . . . . ?
O2P1 P1 C1 C2 -159.2(2) 7_556 . . . ?
O3P1 P1 C1 P2 91.1(2) . . . . ?
O1P1 P1 C1 P2 -147.13(19) . . . . ?
O2P1 P1 C1 P2 -33.5(2) 7_556 . . . ?
O3P2 P2 C1 O1C1 171.9(2) . . . . ?
O1P2 P2 C1 O1C1 -63.1(2) 7_556 . . . ?
O2P2 P2 C1 O1C1 53.7(2) . . . . ?
O3P2 P2 C1 C2 52.0(3) . . . . ?
O1P2 P2 C1 C2 177.0(2) 7_556 . . . ?
O2P2 P2 C1 C2 -66.2(3) . . . . ?
O3P2 P2 C1 P1 -74.9(2) . . . . ?
O1P2 P2 C1 P1 50.2(2) 7_556 . . . ?
O2P2 P2 C1 P1 166.92(18) . . . . ?
O1C1 C1 C2 C3 32.0(4) . . . . ?
P1 C1 C2 C3 -82.9(3) . . . . ?
P2 C1 C2 C3 147.9(3) . . . . ?
C1 C2 C3 N1 -67.0(4) . . . . ?
C1 C2 C3 C4 113.6(4) . . . . ?
N1 C3 C4 C5 -2.2(6) . . . . ?
C2 C3 C4 C5 177.2(4) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
C4 C5 C6 C7 -0.7(8) . . . . ?
C5 C6 C7 N1 -0.8(8) . . . . ?
O3P4 P4 C8 O1C8 -138.2(2) . . . . ?
O2P4 P4 C8 O1C8 96.1(2) . . . . ?
O1P4 P4 C8 O1C8 -21.0(2) . . . . ?
O3P4 P4 C8 C9 -16.8(3) . . . . ?
O2P4 P4 C8 C9 -142.4(2) . . . . ?
O1P4 P4 C8 C9 100.4(3) . . . . ?
O3P4 P4 C8 P3 105.9(2) . . . . ?
O2P4 P4 C8 P3 -19.7(2) . . . . ?
O1P4 P4 C8 P3 -136.82(18) . . . . ?
O3P3 P3 C8 O1C8 172.0(2) . . . . ?
O2P3 P3 C8 O1C8 -64.5(2) . . . . ?
O1P3 P3 C8 O1C8 53.2(2) . . . . ?
O3P3 P3 C8 C9 52.0(3) . . . . ?
O2P3 P3 C8 C9 175.5(2) . . . . ?
O1P3 P3 C8 C9 -66.9(2) . . . . ?
O3P3 P3 C8 P4 -73.4(2) . . . . ?
O2P3 P3 C8 P4 50.1(2) . . . . ?
O1P3 P3 C8 P4 167.74(17) . . . . ?
O1C8 C8 C9 C10 32.1(4) . . . . ?
P4 C8 C9 C10 -84.4(3) . . . . ?
P3 C8 C9 C10 148.1(3) . . . . ?
C8 C9 C10 N2 -64.5(4) . . . . ?
C8 C9 C10 C11 115.9(4) . . . . ?
N2 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C12 -178.3(4) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 N2 0.6(7) . . . . ?
C6 C7 N1 C3 0.9(7) . . . . ?
C6 C7 N1 Cu1 164.5(4) . . . . ?
C4 C3 N1 C7 0.6(6) . . . . ?
C2 C3 N1 C7 -178.8(4) . . . . ?
C4 C3 N1 Cu1 -163.9(3) . . . . ?
C2 C3 N1 Cu1 16.7(4) . . . . ?
C11 C10 N2 C14 -1.5(6) . . . . ?
C9 C10 N2 C14 178.9(3) . . . . ?
C11 C10 N2 Cu1 -166.3(3) . . . . ?
C9 C10 N2 Cu1 14.1(4) . . . . ?
C13 C14 N2 C10 0.1(6) . . . . ?
C13 C14 N2 Cu1 164.2(3) . . . . ?
C2 C1 O1C1 Cu1 41.5(3) . . . . ?
P1 C1 O1C1 Cu1 161.44(14) . . . . ?
P2 C1 O1C1 Cu1 -76.9(2) . . . . ?
C2 C1 O1C1 V1 -105.5(3) . . . . ?
P1 C1 O1C1 V1 14.4(3) . . . . ?
P2 C1 O1C1 V1 136.09(18) . . . . ?
C9 C8 O1C8 Cu1 40.6(3) . . . . ?
P4 C8 O1C8 Cu1 161.90(14) . . . . ?
P3 C8 O1C8 Cu1 -75.9(2) . . . . ?
C9 C8 O1C8 V2 -103.5(3) . . . . ?
P4 C8 O1C8 V2 17.8(3) . . . . ?
P3 C8 O1C8 V2 139.97(17) . . . . ?
O3P1 P1 O1P1 V1 163.58(16) . . . . ?
O2P1 P1 O1P1 V1 -70.53(19) 7_556 . . . ?
C1 P1 O1P1 V1 43.2(2) . . . . ?
O3P3 P3 O1P3 V1 128.1(2) . . . . ?
O2P3 P3 O1P3 V1 -0.2(3) . . . . ?
C8 P3 O1P3 V1 -117.5(2) . . . . ?
O3P4 P4 O1P4 V2 140.14(19) . . . . ?
O2P4 P4 O1P4 V2 -94.6(2) . . . . ?
C8 P4 O1P4 V2 21.2(2) . . . . ?
O3P2 P2 O2P2 V2 121.2(2) . . . . ?
O1P2 P2 O2P2 V2 -7.9(3) 7_556 . . . ?
C1 P2 O2P2 V2 -122.9(2) . . . . ?
O3P3 P3 O2P3 V3 60.2(2) . . . . ?
O1P3 P3 O2P3 V3 -172.04(17) . . . . ?
C8 P3 O2P3 V3 -58.9(2) . . . . ?
O3P4 P4 O2P4 V3 -136.4(3) . . . . ?
O1P4 P4 O2P4 V3 99.7(3) . . . . ?
C8 P4 O2P4 V3 -10.8(3) . . . . ?

_refine_diff_density_max         1.508
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.161

