# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2337402'
loop_
_audit_author_name
_audit_author_address
'Dr. Sudhadevi Antharjanam'
;SAIF IITM
India
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-07-19 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         'C30 H102 B60 Cu14 N6 O8 S12 [+ solvent]'

_chemical_formula_sum            'C30 H102 B60 Cu14 N6 O8 S12'
_chemical_formula_weight         2598.05

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'
S S 0.1246 0.1234 '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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   19.5323(4)
_cell_length_b                   19.5323(4)
_cell_length_c                   29.2601(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9667.5(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    297(2)

_cell_measurement_reflns_used    8690
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.16
_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             3858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.485
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1730
_exptl_absorpt_correction_T_max  0.4708
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48536
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.262
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3786
_reflns_number_gt                2596
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'


_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0786P)²+63.5392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3786
_refine_ls_number_parameters     242
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.48415(4) 0.24312(4) 0.79608(2) 0.0511(3) Uani 1 1 d D . . . .
Cu2 Cu 0.62292(4) 0.37972(4) 0.79592(2) 0.0434(3) Uani 1 1 d . . . . .
Cu3 Cu 0.666667 0.333333 0.71741(5) 0.0569(4) Uani 1 3 d S T P . .
O1 O 0.666667 0.333333 0.6390(4) 0.133(4) Uani 1 3 d S T P . .
O2 O 0.3542(14) 0.160(2) 0.7655(14) 0.276(10) Uani 0.443(16) 1 d D U P A 1
N1 N 0.2367(17) 0.146(2) 0.7526(14) 0.237(9) Uani 0.443(16) 1 d D U P A 1
C3 C 0.2798(19) 0.111(2) 0.7738(17) 0.261(9) Uani 0.443(16) 1 d D U P A 1
H3 H 0.258562 0.063667 0.789975 0.313 Uiso 0.443(16) 1 calc R U P A 1
C4 C 0.253(3) 0.220(2) 0.7743(17) 0.272(16) Uani 0.443(16) 1 d D U P A 1
H4A H 0.223507 0.240508 0.759126 0.408 Uiso 0.443(16) 1 calc R U P A 1
H4B H 0.238129 0.210753 0.805890 0.408 Uiso 0.443(16) 1 calc R U P A 1
H4C H 0.308597 0.257749 0.771989 0.408 Uiso 0.443(16) 1 calc R U P A 1
C5 C 0.1512(19) 0.090(3) 0.7466(17) 0.241(15) Uani 0.443(16) 1 d D U P A 1
H5A H 0.127239 0.117689 0.732456 0.361 Uiso 0.443(16) 1 calc R U P A 1
H5B H 0.143516 0.047162 0.727516 0.361 Uiso 0.443(16) 1 calc R U P A 1
H5C H 0.127217 0.070614 0.775855 0.361 Uiso 0.443(16) 1 calc R U P A 1
N1' N 0.2437(15) 0.1279(19) 0.7420(11) 0.230(8) Uani 0.557(16) 1 d D U P A 2
O2' O 0.3547(12) 0.208(2) 0.7701(11) 0.298(10) Uani 0.557(16) 1 d D U P A 2
C3' C 0.2807(16) 0.186(2) 0.7802(11) 0.250(9) Uani 0.557(16) 1 d D U P A 2
H3' H 0.258756 0.200759 0.803532 0.300 Uiso 0.557(16) 1 calc R U P A 2
C4' C 0.3025(19) 0.146(2) 0.7066(10) 0.234(12) Uani 0.557(16) 1 d D U P A 2
H4'1 H 0.352762 0.161670 0.720554 0.350 Uiso 0.557(16) 1 calc R U P A 2
H4'2 H 0.286977 0.099358 0.688328 0.350 Uiso 0.557(16) 1 calc R U P A 2
H4'3 H 0.306449 0.187557 0.687661 0.350 Uiso 0.557(16) 1 calc R U P A 2
C5' C 0.1653(15) 0.103(2) 0.7309(12) 0.233(12) Uani 0.557(16) 1 d D U P A 2
H5'1 H 0.135295 0.094137 0.758500 0.349 Uiso 0.557(16) 1 calc R U P A 2
H5'2 H 0.163020 0.143022 0.713035 0.349 Uiso 0.557(16) 1 calc R U P A 2
H5'3 H 0.143548 0.054824 0.713702 0.349 Uiso 0.557(16) 1 calc R U P A 2
C1 C 0.5050(4) 0.5584(4) 0.7002(2) 0.0664(18) Uani 1 1 d . . . . .
H1 H 0.496790 0.608904 0.692370 0.080 Uiso 1 1 calc R U . . .
B3 B 0.5077(4) 0.5351(4) 0.7568(3) 0.0586(19) Uani 1 1 d . . . . .
H2 H 0.502138 0.566964 0.786248 0.070 Uiso 1 1 calc R U . . .
S1 S 0.54236(8) 0.32064(8) 0.73210(5) 0.0450(4) Uani 1 1 d . . . . .
S2 S 0.63608(8) 0.50570(8) 0.80734(5) 0.0438(4) Uani 1 1 d . . . . .
B10 B 0.5290(4) 0.4078(4) 0.7216(2) 0.0478(16) Uani 1 1 d . . . . .
B7 B 0.4667(4) 0.4300(4) 0.7568(3) 0.0513(16) Uani 1 1 d . . . . .
H2A H 0.434993 0.393687 0.786599 0.062 Uiso 1 1 calc R U . . .
B8 B 0.5731(4) 0.4949(4) 0.7567(2) 0.0471(15) Uani 1 1 d . . . . .
B2 B 0.5946(5) 0.5784(4) 0.7209(3) 0.0591(19) Uani 1 1 d . . . . .
H4 H 0.644343 0.638130 0.727525 0.071 Uiso 1 1 calc R U . . .
B9 B 0.6085(4) 0.5003(4) 0.6996(2) 0.0530(17) Uani 1 1 d . . . . .
H5 H 0.667781 0.509286 0.692801 0.064 Uiso 1 1 calc R U . . .
B1 B 0.5645(5) 0.5418(5) 0.6641(3) 0.073(2) Uani 1 1 d . . . . .
H6 H 0.594271 0.577432 0.633674 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4637(4) 0.4782(4) 0.6688(2) 0.0667(18) Uani 1 1 d . . . . .
H7 H 0.426327 0.473312 0.639441 0.080 Uiso 1 1 calc R U . . .
B4 B 0.4253(5) 0.4731(5) 0.7216(3) 0.073(2) Uani 1 1 d . . . . .
H8 H 0.366484 0.465555 0.728164 0.088 Uiso 1 1 calc R U . . .
B6 B 0.4374(4) 0.3949(5) 0.6997(3) 0.0576(18) Uani 1 1 d . . . . .
H9 H 0.386583 0.336243 0.692075 0.069 Uiso 1 1 calc R U . . .
B5 B 0.5243(5) 0.4385(5) 0.6644(3) 0.0576(18) Uani 1 1 d . . . . .
H10 H 0.529055 0.407674 0.634123 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.3169(16) . ?
Cu1 S2 2.3250(16) 18_546 ?
Cu1 S2 2.3310(16) 2_655 ?
Cu1 O2' 2.387(17) . ?
Cu1 O2 2.400(18) . ?
Cu1 Cu2 2.6582(10) 2_655 ?
Cu1 Cu2 2.6860(10) 18_546 ?
Cu1 Cu2 2.6895(10) . ?
Cu2 S1 2.3407(15) . ?
Cu2 S2 2.3664(15) . ?
Cu2 Cu2 2.6411(11) 3_665 ?
Cu2 Cu2 2.6412(11) 2_655 ?
Cu2 Cu2 2.6679(11) 17_556 ?
Cu2 Cu2 2.6680(11) 18_546 ?
Cu2 Cu3 2.7574(13) . ?
Cu3 O1 2.294(12) . ?
Cu3 S1 2.3536(15) 3_665 ?
Cu3 S1 2.3536(15) . ?
Cu3 S1 2.3537(15) 2_655 ?
O2 C3 1.303(19) . ?
N1 C3 1.457(19) . ?
N1 C4 1.468(19) . ?
N1 C5 1.477(19) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
N1' C5' 1.394(17) . ?
N1' C4' 1.452(18) . ?
N1' C3' 1.493(18) . ?
O2' C3' 1.318(19) . ?
C3' H3' 0.9300 . ?
C4' H4'1 0.9600 . ?
C4' H4'2 0.9600 . ?
C4' H4'3 0.9600 . ?
C5' H5'1 0.9600 . ?
C5' H5'2 0.9600 . ?
C5' H5'3 0.9600 . ?
C1 C2 1.639(10) . ?
C1 B2 1.703(10) . ?
C1 B1 1.718(12) . ?
C1 B3 1.723(10) . ?
C1 B4 1.730(12) . ?
C1 H1 1.1000 . ?
B3 B4 1.779(12) . ?
B3 B7 1.792(10) . ?
B3 B8 1.803(10) . ?
B3 B2 1.805(11) . ?
B3 H2 1.1000 . ?
S1 B10 1.872(7) . ?
S2 B8 1.870(7) . ?
B10 B5 1.796(10) . ?
B10 B8 1.796(10) . ?
B10 B6 1.797(10) . ?
B10 B7 1.804(10) . ?
B10 B9 1.812(10) . ?
B7 B4 1.761(10) . ?
B7 B6 1.788(10) . ?
B7 B8 1.814(10) . ?
B7 H2A 1.1000 . ?
B8 B9 1.790(10) . ?
B8 B2 1.801(10) . ?
B2 B9 1.789(11) . ?
B2 B1 1.790(12) . ?
B2 H4 1.1000 . ?
B9 B1 1.781(11) . ?
B9 B5 1.800(10) . ?
B9 H5 1.1000 . ?
B1 C2 1.728(11) . ?
B1 B5 1.762(12) . ?
B1 H6 1.1000 . ?
C2 B6 1.700(10) . ?
C2 B4 1.700(12) . ?
C2 B5 1.713(10) . ?
C2 H7 1.1000 . ?
B4 B6 1.777(12) . ?
B4 H8 1.1000 . ?
B6 B5 1.797(11) . ?
B6 H9 1.1000 . ?
B5 H10 1.1000 . ?

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
S1 Cu1 S2 117.83(6) . 18_546 ?
S1 Cu1 S2 119.06(6) . 2_655 ?
S2 Cu1 S2 118.54(4) 18_546 2_655 ?
S1 Cu1 O2' 92.0(9) . . ?
S2 Cu1 O2' 88.6(8) 18_546 . ?
S2 Cu1 O2' 110.4(9) 2_655 . ?
S1 Cu1 O2 98.5(11) . . ?
S2 Cu1 O2 104.3(10) 18_546 . ?
S2 Cu1 O2 88.5(9) 2_655 . ?
S1 Cu1 Cu2 80.46(4) . 2_655 ?
S2 Cu1 Cu2 115.04(5) 18_546 2_655 ?
S2 Cu1 Cu2 56.17(4) 2_655 2_655 ?
O2 Cu1 Cu2 136.0(9) . 2_655 ?
S1 Cu1 Cu2 114.15(5) . 18_546 ?
S2 Cu1 Cu2 55.80(4) 18_546 18_546 ?
S2 Cu1 Cu2 81.03(4) 2_655 18_546 ?
O2 Cu1 Cu2 146.8(11) . 18_546 ?
Cu2 Cu1 Cu2 59.89(3) 2_655 18_546 ?
S1 Cu1 Cu2 55.14(4) . . ?
S2 Cu1 Cu2 81.06(4) 18_546 . ?
S2 Cu1 Cu2 114.70(5) 2_655 . ?
O2' Cu1 Cu2 133.1(9) . . ?
O2 Cu1 Cu2 150.6(10) . . ?
Cu2 Cu1 Cu2 59.19(3) 2_655 . ?
Cu2 Cu1 Cu2 59.51(3) 18_546 . ?
S1 Cu2 S2 108.78(6) . . ?
S1 Cu2 Cu2 114.74(4) . 3_665 ?
S2 Cu2 Cu2 115.24(5) . 3_665 ?
S1 Cu2 Cu2 80.40(4) . 2_655 ?
S2 Cu2 Cu2 170.74(4) . 2_655 ?
Cu2 Cu2 Cu2 60.0 3_665 2_655 ?
S1 Cu2 Cu1 125.73(5) . 3_665 ?
S2 Cu2 Cu1 54.91(4) . 3_665 ?
Cu2 Cu2 Cu1 61.00(3) 3_665 3_665 ?
Cu2 Cu2 Cu1 121.00(3) 2_655 3_665 ?
S1 Cu2 Cu2 170.34(4) . 17_556 ?
S2 Cu2 Cu2 80.79(4) . 17_556 ?
Cu2 Cu2 Cu2 60.332(16) 3_665 17_556 ?
Cu2 Cu2 Cu2 89.999(1) 2_655 17_556 ?
Cu1 Cu2 Cu2 60.57(2) 3_665 17_556 ?
S1 Cu2 Cu2 113.99(4) . 18_546 ?
S2 Cu2 Cu2 113.26(5) . 18_546 ?
Cu2 Cu2 Cu2 90.0 3_665 18_546 ?
Cu2 Cu2 Cu2 60.331(16) 2_655 18_546 ?
Cu1 Cu2 Cu2 119.90(3) 3_665 18_546 ?
Cu2 Cu2 Cu2 59.34(3) 17_556 18_546 ?
S1 Cu2 Cu1 123.88(5) . 17_556 ?
S2 Cu2 Cu1 54.35(4) . 17_556 ?
Cu2 Cu2 Cu1 120.64(2) 3_665 17_556 ?
Cu2 Cu2 Cu1 119.86(2) 2_655 17_556 ?
Cu1 Cu2 Cu1 90.02(2) 3_665 17_556 ?
Cu2 Cu2 Cu1 60.31(3) 17_556 17_556 ?
Cu2 Cu2 Cu1 59.54(3) 18_546 17_556 ?
S1 Cu2 Cu1 54.32(4) . . ?
S2 Cu2 Cu1 124.26(5) . . ?
Cu2 Cu2 Cu1 119.81(3) 3_665 . ?
Cu2 Cu2 Cu1 59.82(3) 2_655 . ?
Cu1 Cu2 Cu1 179.17(3) 3_665 . ?
Cu2 Cu2 Cu1 119.51(3) 17_556 . ?
Cu2 Cu2 Cu1 60.18(2) 18_546 . ?
Cu1 Cu2 Cu1 89.35(2) 17_556 . ?
S1 Cu2 Cu3 54.25(4) . . ?
S2 Cu2 Cu3 124.67(4) . . ?
Cu2 Cu2 Cu3 61.383(17) 3_665 . ?
Cu2 Cu2 Cu3 61.382(17) 2_655 . ?
Cu1 Cu2 Cu3 90.63(2) 3_665 . ?
Cu2 Cu2 Cu3 121.71(2) 17_556 . ?
Cu2 Cu2 Cu3 121.71(2) 18_546 . ?
Cu1 Cu2 Cu3 177.89(3) 17_556 . ?
Cu1 Cu2 Cu3 89.98(2) . . ?
O1 Cu3 S1 100.52(5) . 3_665 ?
O1 Cu3 S1 100.53(5) . . ?
S1 Cu3 S1 116.74(3) 3_665 . ?
O1 Cu3 S1 100.52(5) . 2_655 ?
S1 Cu3 S1 116.74(3) 3_665 2_655 ?
S1 Cu3 S1 116.74(3) . 2_655 ?
O1 Cu3 Cu2 146.43(2) . 3_665 ?
S1 Cu3 Cu2 53.81(4) 3_665 3_665 ?
S1 Cu3 Cu2 110.22(6) . 3_665 ?
S1 Cu3 Cu2 77.77(5) 2_655 3_665 ?
O1 Cu3 Cu2 146.43(2) . 2_655 ?
S1 Cu3 Cu2 110.22(6) 3_665 2_655 ?
S1 Cu3 Cu2 77.77(5) . 2_655 ?
S1 Cu3 Cu2 53.81(4) 2_655 2_655 ?
Cu2 Cu3 Cu2 57.23(3) 3_665 2_655 ?
O1 Cu3 Cu2 146.43(2) . . ?
S1 Cu3 Cu2 77.78(5) 3_665 . ?
S1 Cu3 Cu2 53.81(4) . . ?
S1 Cu3 Cu2 110.22(6) 2_655 . ?
Cu2 Cu3 Cu2 57.23(3) 3_665 . ?
Cu2 Cu3 Cu2 57.23(3) 2_655 . ?
C3 O2 Cu1 147(4) . . ?
C3 N1 C4 113(2) . . ?
C3 N1 C5 115(2) . . ?
C4 N1 C5 112.5(19) . . ?
O2 C3 N1 106(2) . . ?
O2 C3 H3 127.2 . . ?
N1 C3 H3 127.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5' N1' C4' 121.2(19) . . ?
C5' N1' C3' 118.0(17) . . ?
C4' N1' C3' 109.1(15) . . ?
C3' O2' Cu1 148(3) . . ?
O2' C3' N1' 96.7(15) . . ?
O2' C3' H3' 131.6 . . ?
N1' C3' H3' 131.6 . . ?
N1' C4' H4'1 109.5 . . ?
N1' C4' H4'2 109.5 . . ?
H4'1 C4' H4'2 109.5 . . ?
N1' C4' H4'3 109.5 . . ?
H4'1 C4' H4'3 109.5 . . ?
H4'2 C4' H4'3 109.5 . . ?
N1' C5' H5'1 109.5 . . ?
N1' C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
N1' C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C2 C1 B2 112.1(5) . . ?
C2 C1 B1 61.9(5) . . ?
B2 C1 B1 63.1(5) . . ?
C2 C1 B3 110.6(5) . . ?
B2 C1 B3 63.6(4) . . ?
B1 C1 B3 115.4(5) . . ?
C2 C1 B4 60.5(5) . . ?
B2 C1 B4 114.7(5) . . ?
B1 C1 B4 114.1(6) . . ?
B3 C1 B4 62.0(5) . . ?
C2 C1 H1 121.1 . . ?
B2 C1 H1 117.5 . . ?
B1 C1 H1 117.1 . . ?
B3 C1 H1 118.4 . . ?
B4 C1 H1 118.4 . . ?
C1 B3 B4 59.2(5) . . ?
C1 B3 B7 104.3(5) . . ?
B4 B3 B7 59.1(4) . . ?
C1 B3 B8 103.6(5) . . ?
B4 B3 B8 107.4(5) . . ?
B7 B3 B8 60.6(4) . . ?
C1 B3 B2 57.6(4) . . ?
B4 B3 B2 107.5(6) . . ?
B7 B3 B2 108.2(5) . . ?
B8 B3 B2 59.9(4) . . ?
C1 B3 H2 125.3 . . ?
B4 B3 H2 121.8 . . ?
B7 B3 H2 122.3 . . ?
B8 B3 H2 122.6 . . ?
B2 B3 H2 121.7 . . ?
B10 S1 Cu1 118.8(2) . . ?
B10 S1 Cu2 92.7(2) . . ?
Cu1 S1 Cu2 70.54(5) . . ?
B10 S1 Cu3 118.7(2) . . ?
Cu1 S1 Cu3 111.08(7) . . ?
Cu2 S1 Cu3 71.94(5) . . ?
B8 S2 Cu1 118.4(2) . 17_556 ?
B8 S2 Cu1 119.3(2) . 3_665 ?
Cu1 S2 Cu1 108.54(6) 17_556 3_665 ?
B8 S2 Cu2 92.7(2) . . ?
Cu1 S2 Cu2 69.85(5) 17_556 . ?
Cu1 S2 Cu2 68.93(4) 3_665 . ?
B5 B10 B8 107.3(5) . . ?
B5 B10 B6 60.0(4) . . ?
B8 B10 B6 108.0(5) . . ?
B5 B10 B7 107.4(5) . . ?
B8 B10 B7 60.5(4) . . ?
B6 B10 B7 59.5(4) . . ?
B5 B10 B9 59.8(4) . . ?
B8 B10 B9 59.5(4) . . ?
B6 B10 B9 108.0(5) . . ?
B7 B10 B9 107.9(5) . . ?
B5 B10 S1 120.7(5) . . ?
B8 B10 S1 123.3(4) . . ?
B6 B10 S1 120.9(4) . . ?
B7 B10 S1 122.8(4) . . ?
B9 B10 S1 121.7(4) . . ?
B4 B7 B6 60.1(4) . . ?
B4 B7 B3 60.1(5) . . ?
B6 B7 B3 108.2(5) . . ?
B4 B7 B10 107.9(5) . . ?
B6 B7 B10 60.0(4) . . ?
B3 B7 B10 107.9(5) . . ?
B4 B7 B8 107.7(5) . . ?
B6 B7 B8 107.6(5) . . ?
B3 B7 B8 60.0(4) . . ?
B10 B7 B8 59.5(4) . . ?
B4 B7 H2A 121.7 . . ?
B6 B7 H2A 121.7 . . ?
B3 B7 H2A 121.6 . . ?
B10 B7 H2A 121.9 . . ?
B8 B7 H2A 122.1 . . ?
B9 B8 B10 60.7(4) . . ?
B9 B8 B2 59.8(4) . . ?
B10 B8 B2 108.1(5) . . ?
B9 B8 B3 108.2(5) . . ?
B10 B8 B3 107.8(5) . . ?
B2 B8 B3 60.1(4) . . ?
B9 B8 B7 108.4(5) . . ?
B10 B8 B7 60.0(4) . . ?
B2 B8 B7 107.5(5) . . ?
B3 B8 B7 59.4(4) . . ?
B9 B8 S2 121.3(4) . . ?
B10 B8 S2 122.4(4) . . ?
B2 B8 S2 121.1(4) . . ?
B3 B8 S2 121.3(5) . . ?
B7 B8 S2 122.5(4) . . ?
C1 B2 B9 104.9(5) . . ?
C1 B2 B1 58.9(5) . . ?
B9 B2 B1 59.7(4) . . ?
C1 B2 B8 104.6(5) . . ?
B9 B2 B8 59.8(4) . . ?
B1 B2 B8 107.3(5) . . ?
C1 B2 B3 58.8(4) . . ?
B9 B2 B3 108.1(5) . . ?
B1 B2 B3 108.0(6) . . ?
B8 B2 B3 60.0(4) . . ?
C1 B2 H4 124.6 . . ?
B9 B2 H4 122.3 . . ?
B1 B2 H4 121.8 . . ?
B8 B2 H4 122.7 . . ?
B3 B2 H4 121.3 . . ?
B1 B9 B2 60.2(4) . . ?
B1 B9 B8 108.2(5) . . ?
B2 B9 B8 60.4(4) . . ?
B1 B9 B5 59.0(4) . . ?
B2 B9 B5 107.2(5) . . ?
B8 B9 B5 107.4(5) . . ?
B1 B9 B10 107.1(5) . . ?
B2 B9 B10 107.9(5) . . ?
B8 B9 B10 59.8(4) . . ?
B5 B9 B10 59.6(4) . . ?
B1 B9 H5 122.1 . . ?
B2 B9 H5 121.6 . . ?
B8 B9 H5 121.5 . . ?
B5 B9 H5 122.6 . . ?
B10 B9 H5 122.1 . . ?
C1 B1 C2 56.8(4) . . ?
C1 B1 B5 104.9(6) . . ?
C2 B1 B5 58.8(4) . . ?
C1 B1 B9 104.6(6) . . ?
C2 B1 B9 105.2(5) . . ?
B5 B1 B9 61.1(4) . . ?
C1 B1 B2 58.0(4) . . ?
C2 B1 B2 104.0(6) . . ?
B5 B1 B2 108.8(5) . . ?
B9 B1 B2 60.1(4) . . ?
C1 B1 H6 125.0 . . ?
C2 B1 H6 124.8 . . ?
B5 B1 H6 121.3 . . ?
B9 B1 H6 122.5 . . ?
B2 B1 H6 122.3 . . ?
C1 C2 B6 112.6(5) . . ?
C1 C2 B4 62.4(5) . . ?
B6 C2 B4 63.0(5) . . ?
C1 C2 B5 110.8(5) . . ?
B6 C2 B5 63.5(4) . . ?
B4 C2 B5 115.2(5) . . ?
C1 C2 B1 61.3(5) . . ?
B6 C2 B1 114.9(5) . . ?
B4 C2 B1 115.1(6) . . ?
B5 C2 B1 61.6(5) . . ?
C1 C2 H7 120.6 . . ?
B6 C2 H7 117.5 . . ?
B4 C2 H7 116.7 . . ?
B5 C2 H7 118.8 . . ?
B1 C2 H7 117.9 . . ?
C2 B4 C1 57.1(5) . . ?
C2 B4 B7 105.3(6) . . ?
C1 B4 B7 105.3(6) . . ?
C2 B4 B6 58.5(5) . . ?
C1 B4 B6 104.8(6) . . ?
B7 B4 B6 60.7(4) . . ?
C2 B4 B3 105.3(6) . . ?
C1 B4 B3 58.8(4) . . ?
B7 B4 B3 60.8(4) . . ?
B6 B4 B3 109.3(5) . . ?
C2 B4 H8 124.5 . . ?
C1 B4 H8 124.6 . . ?
B7 B4 H8 122.2 . . ?
B6 B4 H8 121.7 . . ?
B3 B4 H8 121.3 . . ?
C2 B6 B4 58.5(5) . . ?
C2 B6 B7 104.2(5) . . ?
B4 B6 B7 59.2(4) . . ?
C2 B6 B10 104.6(5) . . ?
B4 B6 B10 107.5(5) . . ?
B7 B6 B10 60.4(4) . . ?
C2 B6 B5 58.6(4) . . ?
B4 B6 B5 107.5(6) . . ?
B7 B6 B5 108.0(5) . . ?
B10 B6 B5 60.0(4) . . ?
C2 B6 H9 125.0 . . ?
B4 B6 H9 122.1 . . ?
B7 B6 H9 122.5 . . ?
B10 B6 H9 122.3 . . ?
B5 B6 H9 121.5 . . ?
C2 B5 B1 59.6(5) . . ?
C2 B5 B10 104.1(5) . . ?
B1 B5 B10 108.6(5) . . ?
C2 B5 B6 57.9(4) . . ?
B1 B5 B6 108.6(6) . . ?
B10 B5 B6 60.0(4) . . ?
C2 B5 B9 105.0(5) . . ?
B1 B5 B9 60.0(4) . . ?
B10 B5 B9 60.5(4) . . ?
B6 B5 B9 108.6(5) . . ?
C2 B5 H10 125.1 . . ?
B1 B5 H10 120.8 . . ?
B10 B5 H10 122.3 . . ?
B6 B5 H10 121.4 . . ?
B9 B5 H10 122.0 . . ?

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
Cu1 O2 C3 N1 122(4) . . . . ?
C4 N1 C3 O2 -66(6) . . . . ?
C5 N1 C3 O2 164(5) . . . . ?
Cu1 O2' C3' N1' -140(4) . . . . ?
C5' N1' C3' O2' -163(3) . . . . ?
C4' N1' C3' O2' -20(5) . . . . ?
C2 C1 B3 B4 -37.3(5) . . . . ?
B2 C1 B3 B4 -142.5(6) . . . . ?
B1 C1 B3 B4 -105.1(7) . . . . ?
C2 C1 B3 B7 2.4(7) . . . . ?
B2 C1 B3 B7 -102.7(5) . . . . ?
B1 C1 B3 B7 -65.3(7) . . . . ?
B4 C1 B3 B7 39.7(5) . . . . ?
C2 C1 B3 B8 65.1(6) . . . . ?
B2 C1 B3 B8 -40.1(5) . . . . ?
B1 C1 B3 B8 -2.7(7) . . . . ?
B4 C1 B3 B8 102.4(6) . . . . ?
C2 C1 B3 B2 105.2(6) . . . . ?
B1 C1 B3 B2 37.4(6) . . . . ?
B4 C1 B3 B2 142.5(6) . . . . ?
Cu1 S1 B10 B5 -147.4(4) . . . . ?
Cu2 S1 B10 B5 143.3(5) . . . . ?
Cu3 S1 B10 B5 72.4(5) . . . . ?
Cu1 S1 B10 B8 69.2(5) . . . . ?
Cu2 S1 B10 B8 -0.1(5) . . . . ?
Cu3 S1 B10 B8 -71.0(5) . . . . ?
Cu1 S1 B10 B6 -76.2(5) . . . . ?
Cu2 S1 B10 B6 -145.5(5) . . . . ?
Cu3 S1 B10 B6 143.6(4) . . . . ?
Cu1 S1 B10 B7 -4.7(6) . . . . ?
Cu2 S1 B10 B7 -74.0(5) . . . . ?
Cu3 S1 B10 B7 -144.8(4) . . . . ?
Cu1 S1 B10 B9 141.2(4) . . . . ?
Cu2 S1 B10 B9 72.0(5) . . . . ?
Cu3 S1 B10 B9 1.1(6) . . . . ?
C1 B3 B7 B4 -39.8(5) . . . . ?
B8 B3 B7 B4 -137.5(6) . . . . ?
B2 B3 B7 B4 -99.9(6) . . . . ?
C1 B3 B7 B6 -2.5(7) . . . . ?
B4 B3 B7 B6 37.3(5) . . . . ?
B8 B3 B7 B6 -100.2(5) . . . . ?
B2 B3 B7 B6 -62.6(6) . . . . ?
C1 B3 B7 B10 61.0(6) . . . . ?
B4 B3 B7 B10 100.8(6) . . . . ?
B8 B3 B7 B10 -36.7(4) . . . . ?
B2 B3 B7 B10 0.9(6) . . . . ?
C1 B3 B7 B8 97.8(5) . . . . ?
B4 B3 B7 B8 137.5(6) . . . . ?
B2 B3 B7 B8 37.6(5) . . . . ?
B5 B10 B7 B4 0.0(7) . . . . ?
B8 B10 B7 B4 100.4(6) . . . . ?
B6 B10 B7 B4 -37.7(5) . . . . ?
B9 B10 B7 B4 63.1(6) . . . . ?
S1 B10 B7 B4 -146.9(5) . . . . ?
B5 B10 B7 B6 37.7(5) . . . . ?
B8 B10 B7 B6 138.1(5) . . . . ?
B9 B10 B7 B6 100.8(5) . . . . ?
S1 B10 B7 B6 -109.2(6) . . . . ?
B5 B10 B7 B3 -63.5(6) . . . . ?
B8 B10 B7 B3 36.9(4) . . . . ?
B6 B10 B7 B3 -101.2(5) . . . . ?
B9 B10 B7 B3 -0.4(6) . . . . ?
S1 B10 B7 B3 149.6(5) . . . . ?
B5 B10 B7 B8 -100.4(5) . . . . ?
B6 B10 B7 B8 -138.1(5) . . . . ?
B9 B10 B7 B8 -37.3(4) . . . . ?
S1 B10 B7 B8 112.7(5) . . . . ?
B5 B10 B8 B9 -37.4(5) . . . . ?
B6 B10 B8 B9 -100.7(5) . . . . ?
B7 B10 B8 B9 -138.0(5) . . . . ?
S1 B10 B8 B9 110.1(5) . . . . ?
B5 B10 B8 B2 0.4(6) . . . . ?
B6 B10 B8 B2 -62.9(6) . . . . ?
B7 B10 B8 B2 -100.2(5) . . . . ?
B9 B10 B8 B2 37.8(5) . . . . ?
S1 B10 B8 B2 147.9(5) . . . . ?
B5 B10 B8 B3 63.9(6) . . . . ?
B6 B10 B8 B3 0.6(6) . . . . ?
B7 B10 B8 B3 -36.6(5) . . . . ?
B9 B10 B8 B3 101.3(5) . . . . ?
S1 B10 B8 B3 -148.6(5) . . . . ?
B5 B10 B8 B7 100.6(5) . . . . ?
B6 B10 B8 B7 37.2(5) . . . . ?
B9 B10 B8 B7 138.0(5) . . . . ?
S1 B10 B8 B7 -111.9(5) . . . . ?
B5 B10 B8 S2 -147.9(5) . . . . ?
B6 B10 B8 S2 148.8(5) . . . . ?
B7 B10 B8 S2 111.5(5) . . . . ?
B9 B10 B8 S2 -110.5(5) . . . . ?
S1 B10 B8 S2 -0.4(8) . . . . ?
C1 B3 B8 B9 2.1(7) . . . . ?
B4 B3 B8 B9 63.7(7) . . . . ?
B7 B3 B8 B9 101.1(5) . . . . ?
B2 B3 B8 B9 -36.9(5) . . . . ?
C1 B3 B8 B10 -62.0(6) . . . . ?
B4 B3 B8 B10 -0.5(7) . . . . ?
B7 B3 B8 B10 36.9(5) . . . . ?
B2 B3 B8 B10 -101.0(5) . . . . ?
C1 B3 B8 B2 39.0(5) . . . . ?
B4 B3 B8 B2 100.5(6) . . . . ?
B7 B3 B8 B2 137.9(5) . . . . ?
C1 B3 B8 B7 -98.9(5) . . . . ?
B4 B3 B8 B7 -37.4(5) . . . . ?
B2 B3 B8 B7 -137.9(5) . . . . ?
C1 B3 B8 S2 149.3(5) . . . . ?
B4 B3 B8 S2 -149.1(5) . . . . ?
B7 B3 B8 S2 -111.7(5) . . . . ?
B2 B3 B8 S2 110.3(5) . . . . ?
B4 B7 B8 B9 -62.8(6) . . . . ?
B6 B7 B8 B9 0.6(6) . . . . ?
B3 B7 B8 B9 -100.7(5) . . . . ?
B10 B7 B8 B9 38.0(4) . . . . ?
B4 B7 B8 B10 -100.8(6) . . . . ?
B6 B7 B8 B10 -37.4(4) . . . . ?
B3 B7 B8 B10 -138.7(5) . . . . ?
B4 B7 B8 B2 0.3(7) . . . . ?
B6 B7 B8 B2 63.8(6) . . . . ?
B3 B7 B8 B2 -37.5(5) . . . . ?
B10 B7 B8 B2 101.1(5) . . . . ?
B4 B7 B8 B3 37.9(5) . . . . ?
B6 B7 B8 B3 101.3(5) . . . . ?
B10 B7 B8 B3 138.7(5) . . . . ?
B4 B7 B8 S2 147.7(5) . . . . ?
B6 B7 B8 S2 -148.9(5) . . . . ?
B3 B7 B8 S2 109.8(6) . . . . ?
B10 B7 B8 S2 -111.5(5) . . . . ?
Cu1 S2 B8 B9 -141.0(4) 17_556 . . . ?
Cu1 S2 B8 B9 -5.2(6) 3_665 . . . ?
Cu2 S2 B8 B9 -72.5(5) . . . . ?
Cu1 S2 B8 B10 -67.9(5) 17_556 . . . ?
Cu1 S2 B8 B10 67.9(5) 3_665 . . . ?
Cu2 S2 B8 B10 0.6(5) . . . . ?
Cu1 S2 B8 B2 147.8(4) 17_556 . . . ?
Cu1 S2 B8 B2 -76.4(5) 3_665 . . . ?
Cu2 S2 B8 B2 -143.7(5) . . . . ?
Cu1 S2 B8 B3 76.1(5) 17_556 . . . ?
Cu1 S2 B8 B3 -148.1(4) 3_665 . . . ?
Cu2 S2 B8 B3 144.6(5) . . . . ?
Cu1 S2 B8 B7 4.7(6) 17_556 . . . ?
Cu1 S2 B8 B7 140.5(4) 3_665 . . . ?
Cu2 S2 B8 B7 73.2(5) . . . . ?
C2 C1 B2 B9 -0.5(7) . . . . ?
B1 C1 B2 B9 -39.6(5) . . . . ?
B3 C1 B2 B9 102.4(5) . . . . ?
B4 C1 B2 B9 66.1(7) . . . . ?
C2 C1 B2 B1 39.1(5) . . . . ?
B3 C1 B2 B1 142.0(6) . . . . ?
B4 C1 B2 B1 105.7(7) . . . . ?
C2 C1 B2 B8 -62.5(7) . . . . ?
B1 C1 B2 B8 -101.6(6) . . . . ?
B3 C1 B2 B8 40.4(5) . . . . ?
B4 C1 B2 B8 4.1(8) . . . . ?
C2 C1 B2 B3 -102.9(6) . . . . ?
B1 C1 B2 B3 -142.0(6) . . . . ?
B4 C1 B2 B3 -36.3(6) . . . . ?
B9 B8 B2 C1 99.0(6) . . . . ?
B10 B8 B2 C1 60.8(6) . . . . ?
B3 B8 B2 C1 -39.8(5) . . . . ?
B7 B8 B2 C1 -2.5(7) . . . . ?
S2 B8 B2 C1 -150.4(5) . . . . ?
B10 B8 B2 B9 -38.2(5) . . . . ?
B3 B8 B2 B9 -138.7(5) . . . . ?
B7 B8 B2 B9 -101.5(5) . . . . ?
S2 B8 B2 B9 110.6(5) . . . . ?
B9 B8 B2 B1 37.6(5) . . . . ?
B10 B8 B2 B1 -0.6(7) . . . . ?
B3 B8 B2 B1 -101.2(6) . . . . ?
B7 B8 B2 B1 -63.9(7) . . . . ?
S2 B8 B2 B1 148.2(5) . . . . ?
B9 B8 B2 B3 138.7(5) . . . . ?
B10 B8 B2 B3 100.5(5) . . . . ?
B7 B8 B2 B3 37.2(5) . . . . ?
S2 B8 B2 B3 -110.7(6) . . . . ?
B4 B3 B2 C1 33.3(5) . . . . ?
B7 B3 B2 C1 95.7(6) . . . . ?
B8 B3 B2 C1 133.6(5) . . . . ?
C1 B3 B2 B9 -96.8(6) . . . . ?
B4 B3 B2 B9 -63.5(6) . . . . ?
B7 B3 B2 B9 -1.1(7) . . . . ?
B8 B3 B2 B9 36.9(5) . . . . ?
C1 B3 B2 B1 -33.6(5) . . . . ?
B4 B3 B2 B1 -0.4(7) . . . . ?
B7 B3 B2 B1 62.1(6) . . . . ?
B8 B3 B2 B1 100.0(6) . . . . ?
C1 B3 B2 B8 -133.6(5) . . . . ?
B4 B3 B2 B8 -100.3(5) . . . . ?
B7 B3 B2 B8 -37.9(5) . . . . ?
C1 B2 B9 B1 39.2(5) . . . . ?
B8 B2 B9 B1 137.6(6) . . . . ?
B3 B2 B9 B1 100.7(6) . . . . ?
C1 B2 B9 B8 -98.4(5) . . . . ?
B1 B2 B9 B8 -137.6(6) . . . . ?
B3 B2 B9 B8 -36.9(5) . . . . ?
C1 B2 B9 B5 2.2(7) . . . . ?
B1 B2 B9 B5 -37.0(5) . . . . ?
B8 B2 B9 B5 100.6(5) . . . . ?
B3 B2 B9 B5 63.7(6) . . . . ?
C1 B2 B9 B10 -60.6(6) . . . . ?
B1 B2 B9 B10 -99.8(6) . . . . ?
B8 B2 B9 B10 37.8(4) . . . . ?
B3 B2 B9 B10 0.8(7) . . . . ?
B10 B8 B9 B1 99.6(6) . . . . ?
B2 B8 B9 B1 -38.0(5) . . . . ?
B3 B8 B9 B1 -1.0(7) . . . . ?
B7 B8 B9 B1 61.9(6) . . . . ?
S2 B8 B9 B1 -148.2(5) . . . . ?
B10 B8 B9 B2 137.6(5) . . . . ?
B3 B8 B9 B2 37.0(5) . . . . ?
B7 B8 B9 B2 99.9(5) . . . . ?
S2 B8 B9 B2 -110.2(5) . . . . ?
B10 B8 B9 B5 37.4(4) . . . . ?
B2 B8 B9 B5 -100.2(5) . . . . ?
B3 B8 B9 B5 -63.2(6) . . . . ?
B7 B8 B9 B5 -0.3(6) . . . . ?
S2 B8 B9 B5 149.6(4) . . . . ?
B2 B8 B9 B10 -137.6(5) . . . . ?
B3 B8 B9 B10 -100.6(5) . . . . ?
B7 B8 B9 B10 -37.6(4) . . . . ?
S2 B8 B9 B10 112.2(5) . . . . ?
B5 B10 B9 B1 36.4(5) . . . . ?
B8 B10 B9 B1 -101.5(6) . . . . ?
B6 B10 B9 B1 -0.8(7) . . . . ?
B7 B10 B9 B1 -63.7(6) . . . . ?
S1 B10 B9 B1 145.9(5) . . . . ?
B5 B10 B9 B2 99.8(5) . . . . ?
B8 B10 B9 B2 -38.0(4) . . . . ?
B6 B10 B9 B2 62.6(6) . . . . ?
B7 B10 B9 B2 -0.3(6) . . . . ?
S1 B10 B9 B2 -150.7(5) . . . . ?
B5 B10 B9 B8 137.8(5) . . . . ?
B6 B10 B9 B8 100.6(5) . . . . ?
B7 B10 B9 B8 37.7(4) . . . . ?
S1 B10 B9 B8 -112.6(5) . . . . ?
B8 B10 B9 B5 -137.8(5) . . . . ?
B6 B10 B9 B5 -37.2(5) . . . . ?
B7 B10 B9 B5 -100.1(5) . . . . ?
S1 B10 B9 B5 109.5(6) . . . . ?
B2 C1 B1 C2 138.5(5) . . . . ?
B3 C1 B1 C2 100.9(6) . . . . ?
B4 C1 B1 C2 31.8(5) . . . . ?
C2 C1 B1 B5 -35.4(5) . . . . ?
B2 C1 B1 B5 103.1(6) . . . . ?
B3 C1 B1 B5 65.5(7) . . . . ?
B4 C1 B1 B5 -3.6(7) . . . . ?
C2 C1 B1 B9 -98.8(6) . . . . ?
B2 C1 B1 B9 39.7(5) . . . . ?
B3 C1 B1 B9 2.1(8) . . . . ?
B4 C1 B1 B9 -66.9(7) . . . . ?
C2 C1 B1 B2 -138.5(5) . . . . ?
B3 C1 B1 B2 -37.6(6) . . . . ?
B4 C1 B1 B2 -106.7(6) . . . . ?
B2 B9 B1 C1 -38.7(5) . . . . ?
B8 B9 B1 C1 -0.6(7) . . . . ?
B5 B9 B1 C1 99.2(6) . . . . ?
B10 B9 B1 C1 62.5(7) . . . . ?
B2 B9 B1 C2 -97.7(6) . . . . ?
B8 B9 B1 C2 -59.5(7) . . . . ?
B5 B9 B1 C2 40.2(5) . . . . ?
B10 B9 B1 C2 3.5(7) . . . . ?
B2 B9 B1 B5 -137.9(6) . . . . ?
B8 B9 B1 B5 -99.8(6) . . . . ?
B10 B9 B1 B5 -36.7(5) . . . . ?
B8 B9 B1 B2 38.1(5) . . . . ?
B5 B9 B1 B2 137.9(6) . . . . ?
B10 B9 B1 B2 101.2(6) . . . . ?
B9 B2 B1 C1 134.5(6) . . . . ?
B8 B2 B1 C1 96.9(6) . . . . ?
B3 B2 B1 C1 33.6(5) . . . . ?
C1 B2 B1 C2 -34.9(5) . . . . ?
B9 B2 B1 C2 99.7(6) . . . . ?
B8 B2 B1 C2 62.0(7) . . . . ?
B3 B2 B1 C2 -1.3(7) . . . . ?
C1 B2 B1 B5 -96.2(6) . . . . ?
B9 B2 B1 B5 38.3(5) . . . . ?
B8 B2 B1 B5 0.7(8) . . . . ?
B3 B2 B1 B5 -62.6(7) . . . . ?
C1 B2 B1 B9 -134.5(6) . . . . ?
B8 B2 B1 B9 -37.6(5) . . . . ?
B3 B2 B1 B9 -100.9(6) . . . . ?
B2 C1 C2 B6 67.4(7) . . . . ?
B1 C1 C2 B6 107.0(6) . . . . ?
B3 C1 C2 B6 -1.5(7) . . . . ?
B4 C1 C2 B6 -39.4(5) . . . . ?
B2 C1 C2 B4 106.8(6) . . . . ?
B1 C1 C2 B4 146.4(5) . . . . ?
B3 C1 C2 B4 37.9(5) . . . . ?
B2 C1 C2 B5 -1.6(7) . . . . ?
B1 C1 C2 B5 38.0(5) . . . . ?
B3 C1 C2 B5 -70.5(7) . . . . ?
B4 C1 C2 B5 -108.4(6) . . . . ?
B2 C1 C2 B1 -39.6(5) . . . . ?
B3 C1 C2 B1 -108.5(6) . . . . ?
B4 C1 C2 B1 -146.4(5) . . . . ?
B5 B1 C2 C1 139.1(5) . . . . ?
B9 B1 C2 C1 97.7(6) . . . . ?
B2 B1 C2 C1 35.4(5) . . . . ?
C1 B1 C2 B6 -103.2(6) . . . . ?
B5 B1 C2 B6 35.9(6) . . . . ?
B9 B1 C2 B6 -5.5(8) . . . . ?
B2 B1 C2 B6 -67.8(7) . . . . ?
C1 B1 C2 B4 -32.8(6) . . . . ?
B5 B1 C2 B4 106.4(6) . . . . ?
B9 B1 C2 B4 65.0(8) . . . . ?
B2 B1 C2 B4 2.6(8) . . . . ?
C1 B1 C2 B5 -139.1(5) . . . . ?
B9 B1 C2 B5 -41.4(5) . . . . ?
B2 B1 C2 B5 -103.7(6) . . . . ?
B6 C2 B4 C1 138.9(5) . . . . ?
B5 C2 B4 C1 101.3(6) . . . . ?
B1 C2 B4 C1 32.4(5) . . . . ?
C1 C2 B4 B7 -98.6(6) . . . . ?
B6 C2 B4 B7 40.3(5) . . . . ?
B5 C2 B4 B7 2.7(8) . . . . ?
B1 C2 B4 B7 -66.2(7) . . . . ?
C1 C2 B4 B6 -138.9(5) . . . . ?
B5 C2 B4 B6 -37.6(6) . . . . ?
B1 C2 B4 B6 -106.5(6) . . . . ?
C1 C2 B4 B3 -35.3(5) . . . . ?
B6 C2 B4 B3 103.6(6) . . . . ?
B5 C2 B4 B3 66.0(7) . . . . ?
B1 C2 B4 B3 -2.9(8) . . . . ?
B2 C1 B4 C2 -102.5(6) . . . . ?
B1 C1 B4 C2 -32.3(5) . . . . ?
B3 C1 B4 C2 -139.4(5) . . . . ?
C2 C1 B4 B7 98.6(6) . . . . ?
B2 C1 B4 B7 -3.9(8) . . . . ?
B1 C1 B4 B7 66.2(7) . . . . ?
B3 C1 B4 B7 -40.8(5) . . . . ?
C2 C1 B4 B6 35.5(5) . . . . ?
B2 C1 B4 B6 -67.0(7) . . . . ?
B1 C1 B4 B6 3.2(8) . . . . ?
B3 C1 B4 B6 -103.9(6) . . . . ?
C2 C1 B4 B3 139.4(5) . . . . ?
B2 C1 B4 B3 36.9(6) . . . . ?
B1 C1 B4 B3 107.1(6) . . . . ?
B6 B7 B4 C2 -39.2(5) . . . . ?
B3 B7 B4 C2 99.2(6) . . . . ?
B10 B7 B4 C2 -1.5(7) . . . . ?
B8 B7 B4 C2 61.4(7) . . . . ?
B6 B7 B4 C1 -98.6(6) . . . . ?
B3 B7 B4 C1 39.8(5) . . . . ?
B10 B7 B4 C1 -60.9(7) . . . . ?
B8 B7 B4 C1 2.0(7) . . . . ?
B3 B7 B4 B6 138.4(6) . . . . ?
B10 B7 B4 B6 37.7(5) . . . . ?
B8 B7 B4 B6 100.5(6) . . . . ?
B6 B7 B4 B3 -138.4(6) . . . . ?
B10 B7 B4 B3 -100.7(6) . . . . ?
B8 B7 B4 B3 -37.9(5) . . . . ?
C1 B3 B4 C2 34.5(5) . . . . ?
B7 B3 B4 C2 -99.3(6) . . . . ?
B8 B3 B4 C2 -61.2(7) . . . . ?
B2 B3 B4 C2 1.9(7) . . . . ?
B7 B3 B4 C1 -133.8(6) . . . . ?
B8 B3 B4 C1 -95.8(6) . . . . ?
B2 B3 B4 C1 -32.7(5) . . . . ?
C1 B3 B4 B7 133.8(6) . . . . ?
B8 B3 B4 B7 38.0(5) . . . . ?
B2 B3 B4 B7 101.1(6) . . . . ?
C1 B3 B4 B6 95.9(7) . . . . ?
B7 B3 B4 B6 -37.9(5) . . . . ?
B8 B3 B4 B6 0.2(8) . . . . ?
B2 B3 B4 B6 63.3(7) . . . . ?
C1 C2 B6 B4 39.2(5) . . . . ?
B5 C2 B6 B4 142.0(6) . . . . ?
B1 C2 B6 B4 106.8(7) . . . . ?
C1 C2 B6 B7 -0.1(7) . . . . ?
B4 C2 B6 B7 -39.3(5) . . . . ?
B5 C2 B6 B7 102.7(5) . . . . ?
B1 C2 B6 B7 67.5(7) . . . . ?
C1 C2 B6 B10 -62.7(7) . . . . ?
B4 C2 B6 B10 -101.9(6) . . . . ?
B5 C2 B6 B10 40.1(5) . . . . ?
B1 C2 B6 B10 4.9(8) . . . . ?
C1 C2 B6 B5 -102.8(6) . . . . ?
B4 C2 B6 B5 -142.0(6) . . . . ?
B1 C2 B6 B5 -35.2(6) . . . . ?
C1 B4 B6 C2 -34.8(5) . . . . ?
B7 B4 B6 C2 -134.4(6) . . . . ?
B3 B4 B6 C2 -96.5(7) . . . . ?
C2 B4 B6 B7 134.4(6) . . . . ?
C1 B4 B6 B7 99.6(6) . . . . ?
B3 B4 B6 B7 37.9(5) . . . . ?
C2 B4 B6 B10 96.7(6) . . . . ?
C1 B4 B6 B10 61.8(7) . . . . ?
B7 B4 B6 B10 -37.7(5) . . . . ?
B3 B4 B6 B10 0.2(8) . . . . ?
C2 B4 B6 B5 33.5(5) . . . . ?
C1 B4 B6 B5 -1.4(7) . . . . ?
B7 B4 B6 B5 -100.9(6) . . . . ?
B3 B4 B6 B5 -63.0(7) . . . . ?
B4 B7 B6 C2 38.9(5) . . . . ?
B3 B7 B6 C2 1.6(7) . . . . ?
B10 B7 B6 C2 -98.9(5) . . . . ?
B8 B7 B6 C2 -61.8(6) . . . . ?
B3 B7 B6 B4 -37.3(5) . . . . ?
B10 B7 B6 B4 -137.9(6) . . . . ?
B8 B7 B6 B4 -100.7(6) . . . . ?
B4 B7 B6 B10 137.9(6) . . . . ?
B3 B7 B6 B10 100.6(5) . . . . ?
B8 B7 B6 B10 37.2(4) . . . . ?
B4 B7 B6 B5 100.0(6) . . . . ?
B3 B7 B6 B5 62.7(6) . . . . ?
B10 B7 B6 B5 -37.8(5) . . . . ?
B8 B7 B6 B5 -0.7(6) . . . . ?
B5 B10 B6 C2 -39.4(5) . . . . ?
B8 B10 B6 C2 60.6(6) . . . . ?
B7 B10 B6 C2 98.2(6) . . . . ?
B9 B10 B6 C2 -2.3(7) . . . . ?
S1 B10 B6 C2 -149.4(5) . . . . ?
B5 B10 B6 B4 -100.4(6) . . . . ?
B8 B10 B6 B4 -0.5(7) . . . . ?
B7 B10 B6 B4 37.2(5) . . . . ?
B9 B10 B6 B4 -63.3(7) . . . . ?
S1 B10 B6 B4 149.6(5) . . . . ?
B5 B10 B6 B7 -137.6(5) . . . . ?
B8 B10 B6 B7 -37.7(5) . . . . ?
B9 B10 B6 B7 -100.5(5) . . . . ?
S1 B10 B6 B7 112.4(5) . . . . ?
B8 B10 B6 B5 100.0(5) . . . . ?
B7 B10 B6 B5 137.6(5) . . . . ?
B9 B10 B6 B5 37.1(5) . . . . ?
S1 B10 B6 B5 -110.0(6) . . . . ?
C1 C2 B5 B1 -37.9(5) . . . . ?
B6 C2 B5 B1 -143.6(6) . . . . ?
B4 C2 B5 B1 -106.2(7) . . . . ?
C1 C2 B5 B10 65.7(6) . . . . ?
B6 C2 B5 B10 -40.0(5) . . . . ?
B4 C2 B5 B10 -2.6(8) . . . . ?
B1 C2 B5 B10 103.5(6) . . . . ?
C1 C2 B5 B6 105.7(6) . . . . ?
B4 C2 B5 B6 37.4(6) . . . . ?
B1 C2 B5 B6 143.6(6) . . . . ?
C1 C2 B5 B9 2.9(7) . . . . ?
B6 C2 B5 B9 -102.8(5) . . . . ?
B4 C2 B5 B9 -65.4(7) . . . . ?
B1 C2 B5 B9 40.8(5) . . . . ?
C1 B1 B5 C2 34.5(5) . . . . ?
B9 B1 B5 C2 133.2(6) . . . . ?
B2 B1 B5 C2 95.3(6) . . . . ?
C1 B1 B5 B10 -61.2(7) . . . . ?
C2 B1 B5 B10 -95.8(6) . . . . ?
B9 B1 B5 B10 37.5(5) . . . . ?
B2 B1 B5 B10 -0.4(8) . . . . ?
C1 B1 B5 B6 2.5(7) . . . . ?
C2 B1 B5 B6 -32.1(5) . . . . ?
B9 B1 B5 B6 101.1(6) . . . . ?
B2 B1 B5 B6 63.2(7) . . . . ?
C1 B1 B5 B9 -98.7(6) . . . . ?
C2 B1 B5 B9 -133.2(6) . . . . ?
B2 B1 B5 B9 -37.9(5) . . . . ?
B8 B10 B5 C2 -62.2(6) . . . . ?
B6 B10 B5 C2 39.0(5) . . . . ?
B7 B10 B5 C2 1.5(6) . . . . ?
B9 B10 B5 C2 -99.5(6) . . . . ?
S1 B10 B5 C2 149.3(5) . . . . ?
B8 B10 B5 B1 0.0(7) . . . . ?
B6 B10 B5 B1 101.2(6) . . . . ?
B7 B10 B5 B1 63.7(7) . . . . ?
B9 B10 B5 B1 -37.2(5) . . . . ?
S1 B10 B5 B1 -148.5(5) . . . . ?
B8 B10 B5 B6 -101.2(5) . . . . ?
B7 B10 B5 B6 -37.5(5) . . . . ?
B9 B10 B5 B6 -138.4(5) . . . . ?
S1 B10 B5 B6 110.3(5) . . . . ?
B8 B10 B5 B9 37.3(5) . . . . ?
B6 B10 B5 B9 138.4(5) . . . . ?
B7 B10 B5 B9 100.9(5) . . . . ?
S1 B10 B5 B9 -111.3(5) . . . . ?
B4 B6 B5 C2 -33.4(5) . . . . ?
B7 B6 B5 C2 -95.9(6) . . . . ?
B10 B6 B5 C2 -133.9(5) . . . . ?
C2 B6 B5 B1 32.7(5) . . . . ?
B4 B6 B5 B1 -0.7(7) . . . . ?
B7 B6 B5 B1 -63.2(6) . . . . ?
B10 B6 B5 B1 -101.2(6) . . . . ?
C2 B6 B5 B10 133.9(5) . . . . ?
B4 B6 B5 B10 100.5(6) . . . . ?
B7 B6 B5 B10 38.0(5) . . . . ?
C2 B6 B5 B9 96.4(6) . . . . ?
B4 B6 B5 B9 63.0(6) . . . . ?
B7 B6 B5 B9 0.5(7) . . . . ?
B10 B6 B5 B9 -37.5(5) . . . . ?
B1 B9 B5 C2 -40.6(5) . . . . ?
B2 B9 B5 C2 -3.1(6) . . . . ?
B8 B9 B5 C2 60.5(6) . . . . ?
B10 B9 B5 C2 97.9(5) . . . . ?
B2 B9 B5 B1 37.5(5) . . . . ?
B8 B9 B5 B1 101.1(6) . . . . ?
B10 B9 B5 B1 138.5(6) . . . . ?
B1 B9 B5 B10 -138.5(6) . . . . ?
B2 B9 B5 B10 -101.0(5) . . . . ?
B8 B9 B5 B10 -37.4(4) . . . . ?
B1 B9 B5 B6 -101.2(6) . . . . ?
B2 B9 B5 B6 -63.7(6) . . . . ?
B8 B9 B5 B6 -0.1(6) . . . . ?
B10 B9 B5 B6 37.3(5) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.106



# start Validation Reply Form
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cu1 Check 
RESPONSE: The metal atom is connected to disordered DMF molecule.Hence
its Ueq is low when compared to its connected atoms
;
# end Validation Reply Form


