# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1828020'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_Complex1            
;
PROBLEM: Short Intra XH3 .. XHn     H14C     ..H16D             0.96 Ang.
RESPONSE: This is due to disorder
;
_vrf_PLAT412_Complex1_2          
;
PROBLEM: Short Intra XH3 .. XHn     H14A     ..H16C             1.70 Ang.
RESPONSE: This is due to disorder
;
_vrf_PLAT417_Complex1            
;
PROBLEM: Short Inter D-H..H-D       H1WA     ..H2               1.96 Ang.
RESPONSE: This is due to disorder
;
# Added during the CSD deposition process: Wednesday 07 March 2018 06:40 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H28 Cu2 N4 O13, H2 O'
_chemical_formula_sum            'C17 H30 Cu2 N4 O14'
_chemical_formula_weight         641.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.4758(14)
_cell_length_b                   8.9390(13)
_cell_length_c                   28.633(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.851(4)
_cell_angle_gamma                90
_cell_volume                     2412.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    27569
_cell_measurement_theta_min      1.430
_cell_measurement_theta_max      26.385

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.842
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27569
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.430
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4802
_reflns_number_gt                3875
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014 (Sheldrick, 2014), PLATON (Spek, 2009)'
_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)+(0.0489P)²+32.0973P] 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         4802
_refine_ls_number_parameters     368
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1963
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009

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
O1W O 1.2249(6) -0.2933(7) 0.0096(2) 0.0275(13) Uani 1 1 d D . . . .
O13 O 0.2842(9) 0.3853(8) 0.2090(2) 0.055(2) Uani 1 1 d D . . . .
H13B H 0.2559 0.4712 0.2044 0.082 Uiso 0.75 1 calc R U P A 1
H13A H 0.2587 0.4575 0.1926 0.082 Uiso 0.25 1 calc R U P B 2
C17 C 0.9001(9) -0.4058(9) 0.0684(3) 0.0276(18) Uani 1 1 d . . . . .
H17A H 0.9717 -0.3790 0.0931 0.041 Uiso 1 1 calc R U . . .
H17B H 0.9444 -0.4432 0.0421 0.041 Uiso 1 1 calc R U . . .
H17C H 0.8399 -0.4817 0.0794 0.041 Uiso 1 1 calc R U . . .
C16A C 0.1913(19) 0.3433(17) 0.1698(5) 0.034(3) Uani 0.5 1 d D . P . .
H16A H 0.2351 0.3620 0.1412 0.040 Uiso 0.5 1 calc R U P . .
H16B H 0.1048 0.4018 0.1687 0.040 Uiso 0.5 1 calc R U P . .
C16B C 0.1753(18) 0.2960(18) 0.2125(5) 0.034(3) Uani 0.5 1 d D . P . .
H16C H 0.0896 0.3558 0.2114 0.040 Uiso 0.5 1 calc R U P . .
H16D H 0.1875 0.2459 0.2427 0.040 Uiso 0.5 1 calc R U P . .
C15A C 0.0532(15) 0.130(2) 0.1302(4) 0.029(3) Uani 0.5 1 d D . P . .
H15A H 0.0173 0.0296 0.1344 0.034 Uiso 0.5 1 calc R U P . .
H15B H -0.0262 0.1983 0.1253 0.034 Uiso 0.5 1 calc R U P . .
C15B C 0.1408(18) 0.2577(17) 0.1260(5) 0.029(3) Uani 0.5 1 d D . P . .
H15C H 0.0528 0.3139 0.1220 0.034 Uiso 0.5 1 calc R U P . .
H15D H 0.2194 0.3256 0.1233 0.034 Uiso 0.5 1 calc R U P . .
C14 C 0.0753(11) 0.1371(14) 0.2156(4) 0.054(3) Uani 1 1 d . . . . .
H14A H -0.0085 0.1977 0.2150 0.081 Uiso 1 1 calc R U . . .
H14B H 0.0490 0.0334 0.2136 0.081 Uiso 1 1 calc R U . . .
H14C H 0.1346 0.1547 0.2443 0.081 Uiso 1 1 calc R U . . .
H2 H 0.309(9) -0.101(9) 0.036(4) 0.06(4) Uiso 1 1 d D . . . .
H4 H 0.633(15) -0.121(12) -0.007(5) 0.12(6) Uiso 1 1 d D . . . .
H12 H 1.051(5) -0.213(13) -0.001(4) 0.07(4) Uiso 1 1 d D . . . .
H3 H 0.0943 0.1435 0.0638 0.09(5) Uiso 1 1 d D . . . .
H11A H 0.409(7) -0.376(8) 0.1059(11) 0.010(13) Uiso 1 1 d D . . . .
H11B H 0.483(6) -0.456(5) 0.074(3) 0.010(13) Uiso 1 1 d D . . . .
H1WA H 1.285(7) -0.319(10) 0.032(2) 0.03(3) Uiso 1 1 d D . . . .
H1WB H 1.266(10) -0.315(12) -0.014(2) 0.06(3) Uiso 1 1 d D . . . .
Cu1 Cu 0.31938(10) 0.02745(11) 0.10834(3) 0.0228(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54388(10) -0.12971(11) 0.06729(3) 0.0228(3) Uani 1 1 d . . . . .
O2 O 0.3641(6) -0.0311(6) 0.04623(18) 0.0222(12) Uani 1 1 d D . . . .
O1 O 0.4904(5) -0.0823(6) 0.12811(17) 0.0214(11) Uani 1 1 d . . . . .
O4 O 0.5909(6) -0.1931(6) 0.00577(19) 0.0218(11) Uani 1 1 d D . . . .
O3 O 0.1401 0.1350 0.0905 0.0280(13) Uani 1 1 d D . . . .
N1 N 0.2905(7) 0.0896(7) 0.1711(2) 0.0234(14) Uani 1 1 d . . . . .
O5 O 0.4640(6) 0.2489(6) 0.10041(19) 0.0283(13) Uani 1 1 d . . . . .
O6 O 0.6484(6) 0.1360(7) 0.0751(2) 0.0314(13) Uani 1 1 d . . . . .
N2 N 0.7271(7) -0.2061(8) 0.0907(2) 0.0224(14) Uani 1 1 d . . . . .
O8 O 0.1810(6) -0.2033(7) 0.1180(2) 0.0307(13) Uani 1 1 d . . . . .
O11 O 0.4278(6) -0.3831(7) 0.0777(2) 0.0283(13) Uani 1 1 d D . . . .
N3 N 0.5786(8) 0.2512(8) 0.0812(2) 0.0278(16) Uani 1 1 d . . . . .
O10 O 0.1093(7) -0.2897(9) 0.1828(2) 0.0435(17) Uani 1 1 d . . . . .
O9 O 0.3207(6) -0.3445(7) 0.1638(2) 0.0366(15) Uani 1 1 d . . . . .
O7 O 0.6239(6) 0.3754(7) 0.0674(2) 0.0307(13) Uani 1 1 d . . . . .
C1 C 0.5720(8) -0.0725(9) 0.1685(3) 0.0230(17) Uani 1 1 d . . . . .
C5 C 0.7903(9) -0.1302(9) 0.2170(3) 0.0272(18) Uani 1 1 d . . . . .
H5 H 0.8809 -0.1712 0.2197 0.033 Uiso 1 1 calc R U . . .
O12 O 0.9662(6) -0.1782(8) -0.0039(2) 0.0353(15) Uani 1 1 d D . . . .
C8 C 0.7807(8) -0.1990(9) 0.1341(3) 0.0245(17) Uani 1 1 d . . . . .
H8 H 0.8709 -0.2388 0.1414 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3812(9) 0.0699(9) 0.2074(3) 0.0258(18) Uani 1 1 d . . . . .
H9 H 0.3566 0.1063 0.2359 0.031 Uiso 1 1 calc R U . . .
N4 N 0.2037(7) -0.2780(8) 0.1552(2) 0.0267(15) Uani 1 1 d . . . . .
C12 C 0.9041(8) -0.1385(9) 0.0379(3) 0.0262(18) Uani 1 1 d . . . . .
H12A H 0.8468 -0.0492 0.0322 0.031 Uiso 1 1 calc R U . . .
H12B H 0.9785 -0.1167 0.0628 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6042(9) -0.0071(10) 0.2507(3) 0.0282(18) Uani 1 1 d . . . . .
H3A H 0.5682 0.0346 0.2768 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5186(8) -0.0040(8) 0.2080(3) 0.0223(16) Uani 1 1 d . . . . .
C11 C 0.6968(8) -0.3087(9) 0.0125(3) 0.0225(16) Uani 1 1 d . . . . .
H11C H 0.7418 -0.3220 -0.0161 0.027 Uiso 1 1 calc R U . . .
H11D H 0.6520 -0.4024 0.0196 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7392(10) -0.0685(10) 0.2568(3) 0.0313(19) Uani 1 1 d . . . . .
C10 C 0.8107(8) -0.2670(9) 0.0534(3) 0.0241(17) Uani 1 1 d . . . . .
C6 C 0.7100(8) -0.1326(9) 0.1730(3) 0.0243(17) Uani 1 1 d . . . . .
C13 C 0.1571(9) 0.1780(10) 0.1735(3) 0.0284(19) Uani 1 1 d D . . . .
C7 C 0.8273(11) -0.0660(12) 0.3037(3) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.8778 0.0270 0.3073 0.067 Uiso 1 1 calc R U . . .
H7B H 0.8938 -0.1473 0.3053 0.067 Uiso 1 1 calc R U . . .
H7C H 0.7665 -0.0762 0.3283 0.067 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
O13 C16B 1.316(16) . ?
O13 C16A 1.405(16) . ?
C17 C10 1.539(11) . ?
C16A C13 1.519(17) . ?
C16B C13 1.531(16) . ?
C15A O3 1.468(13) . ?
C15A C13 1.565(16) . ?
C15B O3 1.494(14) . ?
C15B C13 1.530(15) . ?
C14 C13 1.540(13) . ?
Cu1 N1 1.927(6) . ?
Cu1 O1 1.929(5) . ?
Cu1 O2 1.942(5) . ?
Cu1 O3 1.9732(10) . ?
Cu1 O5 2.432(6) . ?
Cu1 O8 2.475(6) . ?
Cu1 Cu2 2.8967(13) . ?
Cu2 O1 1.910(5) . ?
Cu2 N2 1.921(6) . ?
Cu2 O4 1.945(5) . ?
Cu2 O2 1.958(5) . ?
Cu2 O11 2.549(6) . ?
Cu2 O6 2.574(6) . ?
O1 C1 1.328(9) . ?
O4 C11 1.440(9) . ?
N1 C9 1.292(10) . ?
N1 C13 1.499(10) . ?
O5 N3 1.266(9) . ?
O6 N3 1.246(9) . ?
N2 C8 1.294(10) . ?
N2 C10 1.497(9) . ?
O8 N4 1.256(8) . ?
N3 O7 1.268(9) . ?
O10 N4 1.258(9) . ?
O9 N4 1.261(9) . ?
C1 C6 1.407(11) . ?
C1 C2 1.422(11) . ?
C5 C4 1.395(12) . ?
C5 C6 1.403(11) . ?
O12 C12 1.431(9) . ?
C8 C6 1.482(11) . ?
C9 C2 1.459(11) . ?
C12 C10 1.543(11) . ?
C3 C4 1.387(12) . ?
C3 C2 1.398(11) . ?
C11 C10 1.553(11) . ?
C4 C7 1.507(12) . ?

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
C16B O13 C16A 57.8(11) . . ?
O13 C16A C13 108.9(10) . . ?
O13 C16B C13 113.1(11) . . ?
O3 C15A C13 104.4(9) . . ?
O3 C15B C13 104.8(9) . . ?
N1 Cu1 O1 93.9(2) . . ?
N1 Cu1 O2 175.5(3) . . ?
O1 Cu1 O2 82.9(2) . . ?
N1 Cu1 O3 84.3(2) . . ?
O1 Cu1 O3 177.26(16) . . ?
O2 Cu1 O3 99.05(16) . . ?
N1 Cu1 O5 89.3(2) . . ?
O1 Cu1 O5 88.7(2) . . ?
O2 Cu1 O5 87.5(2) . . ?
O3 Cu1 O5 93.33(14) . . ?
N1 Cu1 O8 90.5(2) . . ?
O1 Cu1 O8 89.0(2) . . ?
O2 Cu1 O8 92.6(2) . . ?
O3 Cu1 O8 89.02(14) . . ?
O5 Cu1 O8 177.6(2) . . ?
N1 Cu1 Cu2 134.3(2) . . ?
O1 Cu1 Cu2 40.78(15) . . ?
O2 Cu1 Cu2 42.25(16) . . ?
O3 Cu1 Cu2 141.27(5) . . ?
O5 Cu1 Cu2 84.98(14) . . ?
O8 Cu1 Cu2 93.47(14) . . ?
O1 Cu2 N2 94.3(2) . . ?
O1 Cu2 O4 175.5(2) . . ?
N2 Cu2 O4 86.0(2) . . ?
O1 Cu2 O2 83.0(2) . . ?
N2 Cu2 O2 173.8(3) . . ?
O4 Cu2 O2 97.2(2) . . ?
O1 Cu2 O11 86.2(2) . . ?
N2 Cu2 O11 91.7(2) . . ?
O4 Cu2 O11 89.3(2) . . ?
O2 Cu2 O11 93.7(2) . . ?
O1 Cu2 O6 81.5(2) . . ?
N2 Cu2 O6 88.4(2) . . ?
O4 Cu2 O6 103.1(2) . . ?
O2 Cu2 O6 85.8(2) . . ?
O11 Cu2 O6 167.58(19) . . ?
O1 Cu2 Cu1 41.26(15) . . ?
N2 Cu2 Cu1 134.87(19) . . ?
O4 Cu2 Cu1 138.96(16) . . ?
O2 Cu2 Cu1 41.81(15) . . ?
O11 Cu2 Cu1 92.30(13) . . ?
O6 Cu2 Cu1 79.00(13) . . ?
Cu1 O2 Cu2 95.9(2) . . ?
C1 O1 Cu2 128.6(5) . . ?
C1 O1 Cu1 128.3(5) . . ?
Cu2 O1 Cu1 98.0(2) . . ?
C11 O4 Cu2 107.9(4) . . ?
C15A O3 C15B 57.5(9) . . ?
C15A O3 Cu1 108.7(6) . . ?
C15B O3 Cu1 103.8(6) . . ?
C9 N1 C13 122.0(7) . . ?
C9 N1 Cu1 124.4(6) . . ?
C13 N1 Cu1 113.3(5) . . ?
N3 O5 Cu1 124.8(5) . . ?
N3 O6 Cu2 124.8(5) . . ?
C8 N2 C10 121.2(6) . . ?
C8 N2 Cu2 124.7(5) . . ?
C10 N2 Cu2 113.9(5) . . ?
N4 O8 Cu1 119.4(5) . . ?
O6 N3 O5 122.6(7) . . ?
O6 N3 O7 118.6(7) . . ?
O5 N3 O7 118.9(7) . . ?
O1 C1 C6 120.5(7) . . ?
O1 C1 C2 119.8(7) . . ?
C6 C1 C2 119.6(7) . . ?
C4 C5 C6 122.5(8) . . ?
N2 C8 C6 125.3(7) . . ?
N1 C9 C2 126.2(7) . . ?
O8 N4 O10 120.4(7) . . ?
O8 N4 O9 119.2(6) . . ?
O10 N4 O9 120.4(7) . . ?
O12 C12 C10 110.7(7) . . ?
C4 C3 C2 124.2(8) . . ?
C3 C2 C1 117.7(7) . . ?
C3 C2 C9 117.1(7) . . ?
C1 C2 C9 125.2(7) . . ?
O4 C11 C10 110.5(6) . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 C7 121.7(8) . . ?
C5 C4 C7 121.8(8) . . ?
N2 C10 C17 114.2(6) . . ?
N2 C10 C12 107.2(6) . . ?
C17 C10 C12 111.4(6) . . ?
N2 C10 C11 104.3(6) . . ?
C17 C10 C11 109.8(7) . . ?
C12 C10 C11 109.7(6) . . ?
C5 C6 C1 119.3(7) . . ?
C5 C6 C8 115.9(7) . . ?
C1 C6 C8 124.8(7) . . ?
N1 C13 C16A 108.8(9) . . ?
N1 C13 C15B 102.3(8) . . ?
C16A C13 C15B 59.1(8) . . ?
N1 C13 C16B 111.3(9) . . ?
C16A C13 C16B 51.1(10) . . ?
C15B C13 C16B 108.7(10) . . ?
N1 C13 C14 113.9(7) . . ?
C16A C13 C14 114.5(9) . . ?
C15B C13 C14 142.4(9) . . ?
C16B C13 C14 67.9(8) . . ?
N1 C13 C15A 106.4(8) . . ?
C16A C13 C15A 109.5(10) . . ?
C15B C13 C15A 54.8(10) . . ?
C16B C13 C15A 141.5(11) . . ?
C14 C13 C15A 103.2(8) . . ?

_refine_diff_density_max         2.111
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.162


# start Validation Reply Form
_vrf_PLAT412_shelx               
;
PROBLEM: Short Intra XH3 .. XHn     H14C     ..H16D             0.96 Ang.  
RESPONSE: This is due to disorder
;
#
####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1828022'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-07-17 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         'C42 H52 Cu5 F12 N4 O20, 2(C2 F3 O2)'
_chemical_formula_sum            'C46 H52 Cu5 F18 N4 O24'
_chemical_formula_weight         1704.67

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'
F F 0.0171 0.0103 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.1130(14)
_cell_length_b                   17.8567(18)
_cell_length_c                   12.4740(12)
_cell_angle_alpha                90
_cell_angle_beta                 107.507(3)
_cell_angle_gamma                90
_cell_volume                     2998.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    38111
_cell_measurement_theta_min      1.513
_cell_measurement_theta_max      26.578

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_F_000             1710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.884
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38111
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_max         26.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6114
_reflns_number_gt                4782
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_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)+(0.0882P)²+9.6619P] 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         6114
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1679
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.0009

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
N2 N 0.1800(3) 0.0820(2) 0.5555(4) 0.0287(9) Uani 1 1 d . . . . .
N1 N 0.3288(3) -0.2069(2) 0.5970(4) 0.0270(9) Uani 1 1 d . . . . .
F6A F 0.6261(8) 0.0335(6) 0.1766(7) 0.0729(15) Uani 0.535(4) 1 d . . P A 1
F6B F 0.6318(8) -0.0399(6) 0.2069(8) 0.0729(15) Uani 0.465(4) 1 d . . P A 2
C20 C 0.5311(4) 0.0131(4) 0.3050(5) 0.0445(16) Uani 1 1 d . . . . .
O7A O 0.5031(6) 0.0519(5) 0.3612(7) 0.0363(14) Uani 0.5 1 d . . P A .
O7B O 0.5025(6) 0.0846(5) 0.3198(7) 0.0363(14) Uani 0.5 1 d . . P A .
H20E H 0.346(5) -0.021(4) 0.377(6) 0.04(2) Uiso 1 1 d . . . . .
Cu1 Cu 0.26135(4) 0.02789(3) 0.48220(5) 0.02298(18) Uani 1 1 d . . . . .
Cu2 Cu 0.33722(4) -0.12453(3) 0.49891(5) 0.02277(18) Uani 1 1 d . . . . .
Cu3 Cu 0.5000 0.0000 0.5000 0.0275(2) Uani 1 2 d S . P . .
O2 O 0.3632(3) -0.02714(19) 0.4345(3) 0.0217(7) Uani 1 1 d . . . . .
O4 O 0.2765(3) 0.12369(19) 0.4147(3) 0.0342(9) Uani 1 1 d . . . . .
H4 H 0.3241 0.1341 0.3789 0.041 Uiso 1 1 calc R U . . .
O1 O 0.2639(2) -0.06047(18) 0.5713(3) 0.0235(7) Uani 1 1 d . . . . .
O6 O 0.2192(3) -0.14506(19) 0.3402(3) 0.0278(8) Uani 1 1 d . . . . .
O12 O 0.2634(3) 0.1171(2) 0.2064(3) 0.0326(8) Uani 1 1 d . . . . .
O5 O 0.1454(3) -0.0323(2) 0.3381(3) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.2727(4) -0.2095(3) 0.6600(4) 0.0267(10) Uani 1 1 d . . . . .
H8 H 0.2763 -0.2527 0.7026 0.032 Uiso 1 1 calc R U . . .
O3 O 0.4515(3) -0.1786(2) 0.4776(4) 0.0449(11) Uani 1 1 d . . . . .
H3A H 0.4778 -0.1716 0.4184 0.054 Uiso 1 1 calc R U . . .
F3 F 0.0493(3) -0.0538(2) 0.1229(3) 0.0492(9) Uani 1 1 d . . . . .
F2 F 0.1180(3) -0.1612(2) 0.1244(3) 0.0538(10) Uani 1 1 d . . . . .
C18 C 0.1583(4) -0.0949(3) 0.3007(4) 0.0254(10) Uani 1 1 d . . . . .
O11 O 0.2986(3) -0.0063(2) 0.2077(3) 0.0304(8) Uani 1 1 d . . . . .
C22 C 0.2712(4) 0.0541(3) 0.1629(4) 0.0300(11) Uani 1 1 d . . . . .
C1 C 0.2015(3) -0.0793(3) 0.6278(4) 0.0218(9) Uani 1 1 d . . . . .
F4 F 0.4835(3) -0.0151(2) 0.1099(3) 0.0566(11) Uani 1 1 d . . . . .
O10 O 0.4708(3) -0.2649(2) 0.7998(3) 0.0425(10) Uani 1 1 d . . . . .
H10 H 0.5240 -0.2461 0.8006 0.064 Uiso 1 1 calc R U . . .
O9 O 0.3293(3) 0.2545(2) 0.6298(4) 0.0489(11) Uani 1 1 d . . . . .
H9 H 0.2964 0.2890 0.6437 0.073 Uiso 1 1 calc R U . . .
F1 F 0.0028(3) -0.1477(2) 0.2026(3) 0.0566(10) Uani 1 1 d . . . . .
C14 C 0.1887(5) 0.1646(3) 0.5433(5) 0.0368(13) Uani 1 1 d . . . . .
C5 C 0.0752(4) -0.0473(3) 0.7161(5) 0.0323(12) Uani 1 1 d . . . . .
H5 H 0.0318 -0.0120 0.7298 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1329(4) 0.0527(3) 0.6177(5) 0.0312(11) Uani 1 1 d . . . . .
H13 H 0.0934 0.0844 0.6452 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1426(4) -0.1689(3) 0.7392(4) 0.0299(11) Uani 1 1 d . . . . .
H3 H 0.1461 -0.2166 0.7699 0.036 Uiso 1 1 calc R U . . .
C2 C 0.2037(3) -0.1524(3) 0.6725(4) 0.0249(10) Uani 1 1 d . . . . .
C4 C 0.0776(4) -0.1183(3) 0.7620(5) 0.0326(12) Uani 1 1 d . . . . .
C19 C 0.0820(4) -0.1138(3) 0.1854(5) 0.0353(12) Uani 1 1 d . . . . .
O8A O 0.5377(7) -0.0371(6) 0.3629(8) 0.0420(17) Uani 0.535(4) 1 d . . P A 1
O8B O 0.5642(8) -0.0591(6) 0.3290(9) 0.0420(17) Uani 0.465(4) 1 d . . P A 2
C9 C 0.3976(4) -0.2696(3) 0.5939(5) 0.0335(12) Uani 1 1 d . . . . .
F9 F 0.2393(5) -0.0075(3) -0.0137(3) 0.096(2) Uani 1 1 d . . . . .
C15 C 0.2032(5) 0.1763(3) 0.4282(5) 0.0417(14) Uani 1 1 d . . . . .
H15A H 0.1408 0.1685 0.3697 0.050 Uiso 1 1 calc R U . . .
H15B H 0.2252 0.2271 0.4220 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2840(5) 0.1859(3) 0.6400(5) 0.0447(15) Uani 1 1 d . . . . .
H17A H 0.2672 0.1867 0.7098 0.054 Uiso 1 1 calc R U . . .
H17B H 0.3327 0.1465 0.6462 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1356(4) -0.0264(3) 0.6498(4) 0.0279(11) Uani 1 1 d . . . . .
F7 F 0.3059(6) 0.0964(3) -0.0001(4) 0.105(2) Uani 1 1 d . . . . .
C11 C 0.3446(5) -0.3207(4) 0.4999(6) 0.0550(18) Uani 1 1 d . . . . .
H11A H 0.2889 -0.3432 0.5166 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3894 -0.3592 0.4914 0.083 Uiso 1 1 calc R U . . .
H11C H 0.3217 -0.2926 0.4314 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4360(5) -0.3127(3) 0.7032(5) 0.0421(14) Uani 1 1 d . . . . .
H12A H 0.3832 -0.3444 0.7127 0.050 Uiso 1 1 calc R U . . .
H12B H 0.4900 -0.3450 0.6988 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5467(5) 0.0206(5) 0.1893(5) 0.057(2) Uani 1 1 d . . . . .
F8 F 0.1593(5) 0.0928(5) -0.0091(4) 0.132(3) Uani 1 1 d . . . . .
C16 C 0.0986(5) 0.2083(4) 0.5486(6) 0.0507(17) Uani 1 1 d . . . . .
H16A H 0.0402 0.1880 0.4956 0.076 Uiso 1 1 calc R U . . .
H16B H 0.1059 0.2599 0.5307 0.076 Uiso 1 1 calc R U . . .
H16C H 0.0923 0.2049 0.6230 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4879(5) -0.2312(4) 0.5695(6) 0.0475(16) Uani 1 1 d . . . . .
H10A H 0.5275 -0.2050 0.6361 0.057 Uiso 1 1 calc R U . . .
H10B H 0.5294 -0.2686 0.5495 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2409(5) 0.0560(4) 0.0338(5) 0.0454(15) Uani 1 1 d . . . . .
F5A F 0.5854(8) 0.0764(6) 0.1665(7) 0.0729(15) Uani 0.535(4) 1 d . . P A 1
F5B F 0.4916(8) 0.0980(6) 0.1573(8) 0.0729(15) Uani 0.465(4) 1 d . . P A 2
C7 C 0.0159(5) -0.1372(4) 0.8376(6) 0.0468(16) Uani 1 1 d . . . . .
H7A H 0.0513 -0.1234 0.9134 0.070 Uiso 1 1 calc R U . . .
H7B H 0.0027 -0.1900 0.8340 0.070 Uiso 1 1 calc R U . . .
H7C H -0.0457 -0.1102 0.8136 0.070 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
N2 C13 1.275(7) . ?
N2 C14 1.492(7) . ?
N2 Cu1 1.929(4) . ?
N1 C8 1.273(6) . ?
N1 C9 1.490(6) . ?
N1 Cu2 1.939(4) . ?
F6A F5A 0.943(12) . ?
F6A C21 1.201(11) . ?
F6B C21 1.582(14) . ?
C20 O7A 1.137(11) . ?
C20 O8A 1.138(11) . ?
C20 O7B 1.367(12) . ?
C20 O8B 1.374(13) . ?
C20 C21 1.530(9) . ?
O7A O7B 0.777(9) . ?
O7A O8A 1.661(14) . ?
O7A Cu3 1.976(8) . ?
Cu1 O1 1.924(3) . ?
Cu1 O4 1.947(3) . ?
Cu1 O2 1.975(3) . ?
Cu1 O5 2.301(4) . ?
Cu1 Cu2 2.9091(8) . ?
Cu2 O1 1.939(3) . ?
Cu2 O3 1.964(4) . ?
Cu2 O2 1.995(3) . ?
Cu2 O6 2.201(4) . ?
Cu3 O2 1.919(3) . ?
Cu3 O2 1.919(3) 3_656 ?
Cu3 O7A 1.976(8) 3_656 ?
Cu3 O8A 2.048(9) 3_656 ?
Cu3 O8A 2.048(9) . ?
O4 C15 1.444(7) . ?
O1 C1 1.326(5) . ?
O6 C18 1.236(6) . ?
O12 C22 1.267(6) . ?
O5 C18 1.246(6) . ?
C8 C2 1.450(7) . ?
O3 C10 1.452(7) . ?
F3 C19 1.323(7) . ?
F2 C19 1.336(6) . ?
C18 C19 1.552(7) . ?
O11 C22 1.224(6) . ?
C22 C23 1.537(8) . ?
C1 C6 1.409(7) . ?
C1 C2 1.416(7) . ?
F4 C21 1.286(7) . ?
O10 C12 1.438(7) . ?
O9 C17 1.405(7) . ?
F1 C19 1.344(7) . ?
C14 C16 1.511(8) . ?
C14 C15 1.523(8) . ?
C14 C17 1.561(9) . ?
C5 C4 1.387(8) . ?
C5 C6 1.404(7) . ?
C13 C6 1.466(7) . ?
C3 C4 1.378(8) . ?
C3 C2 1.397(7) . ?
C4 C7 1.502(7) . ?
C9 C11 1.497(9) . ?
C9 C12 1.517(8) . ?
C9 C10 1.556(8) . ?
F9 C23 1.276(8) . ?
F7 C23 1.332(9) . ?
C21 F5A 1.210(11) . ?
C21 F5B 1.576(14) . ?
F8 C23 1.294(8) . ?

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
C13 N2 C14 122.8(4) . . ?
C13 N2 Cu1 125.2(4) . . ?
C14 N2 Cu1 111.5(3) . . ?
C8 N1 C9 121.3(4) . . ?
C8 N1 Cu2 125.8(3) . . ?
C9 N1 Cu2 112.9(3) . . ?
F5A F6A C21 67.5(10) . . ?
O7A C20 O8A 93.8(8) . . ?
O7A C20 O7B 34.6(5) . . ?
O8A C20 O7B 128.4(8) . . ?
O7A C20 O8B 126.5(8) . . ?
O7B C20 O8B 160.3(8) . . ?
O7A C20 C21 134.7(8) . . ?
O8A C20 C21 131.3(9) . . ?
O7B C20 C21 100.3(6) . . ?
O8B C20 C21 98.7(7) . . ?
O7B O7A C20 89.1(12) . . ?
O7B O7A O8A 132.2(13) . . ?
C20 O7A O8A 43.1(5) . . ?
O7B O7A Cu3 159.3(13) . . ?
C20 O7A Cu3 111.0(7) . . ?
O8A O7A Cu3 67.9(4) . . ?
O7A O7B C20 56.3(10) . . ?
O1 Cu1 N2 92.69(15) . . ?
O1 Cu1 O4 170.10(16) . . ?
N2 Cu1 O4 85.62(16) . . ?
O1 Cu1 O2 82.96(14) . . ?
N2 Cu1 O2 169.49(18) . . ?
O4 Cu1 O2 97.02(15) . . ?
O1 Cu1 O5 87.34(14) . . ?
N2 Cu1 O5 102.67(16) . . ?
O4 Cu1 O5 102.55(15) . . ?
O2 Cu1 O5 86.74(14) . . ?
O1 Cu1 Cu2 41.32(9) . . ?
N2 Cu1 Cu2 133.90(13) . . ?
O4 Cu1 Cu2 140.10(11) . . ?
O2 Cu1 Cu2 43.16(10) . . ?
O5 Cu1 Cu2 77.23(9) . . ?
O1 Cu2 N1 90.63(15) . . ?
O1 Cu2 O3 158.12(18) . . ?
N1 Cu2 O3 85.50(16) . . ?
O1 Cu2 O2 82.05(13) . . ?
N1 Cu2 O2 165.59(17) . . ?
O3 Cu2 O2 96.67(15) . . ?
O1 Cu2 O6 98.73(14) . . ?
N1 Cu2 O6 105.53(16) . . ?
O3 Cu2 O6 103.06(16) . . ?
O2 Cu2 O6 87.92(14) . . ?
O1 Cu2 Cu1 40.95(9) . . ?
N1 Cu2 Cu1 131.57(12) . . ?
O3 Cu2 Cu1 138.53(13) . . ?
O2 Cu2 Cu1 42.60(10) . . ?
O6 Cu2 Cu1 85.92(9) . . ?
O2 Cu3 O2 180.0 . 3_656 ?
O2 Cu3 O7A 91.7(3) . . ?
O2 Cu3 O7A 88.3(3) 3_656 . ?
O2 Cu3 O7A 88.3(3) . 3_656 ?
O2 Cu3 O7A 91.7(3) 3_656 3_656 ?
O7A Cu3 O7A 180.0 . 3_656 ?
O2 Cu3 O8A 87.5(3) . 3_656 ?
O2 Cu3 O8A 92.5(3) 3_656 3_656 ?
O7A Cu3 O8A 131.3(4) . 3_656 ?
O7A Cu3 O8A 48.7(4) 3_656 3_656 ?
O2 Cu3 O8A 92.5(3) . . ?
O2 Cu3 O8A 87.5(3) 3_656 . ?
O7A Cu3 O8A 48.7(4) . . ?
O7A Cu3 O8A 131.3(4) 3_656 . ?
O8A Cu3 O8A 180.0 3_656 . ?
Cu3 O2 Cu1 118.44(18) . . ?
Cu3 O2 Cu2 109.37(18) . . ?
Cu1 O2 Cu2 94.24(14) . . ?
C15 O4 Cu1 110.2(3) . . ?
C1 O1 Cu1 128.0(3) . . ?
C1 O1 Cu2 129.1(3) . . ?
Cu1 O1 Cu2 97.73(14) . . ?
C18 O6 Cu2 119.0(3) . . ?
C18 O5 Cu1 124.2(3) . . ?
N1 C8 C2 127.1(4) . . ?
C10 O3 Cu2 108.7(3) . . ?
O6 C18 O5 131.5(5) . . ?
O6 C18 C19 114.7(4) . . ?
O5 C18 C19 113.7(4) . . ?
O11 C22 O12 130.1(5) . . ?
O11 C22 C23 116.6(5) . . ?
O12 C22 C23 113.3(5) . . ?
O1 C1 C6 121.1(4) . . ?
O1 C1 C2 120.3(4) . . ?
C6 C1 C2 118.6(4) . . ?
N2 C14 C16 114.2(5) . . ?
N2 C14 C15 105.7(4) . . ?
C16 C14 C15 108.9(5) . . ?
N2 C14 C17 103.9(5) . . ?
C16 C14 C17 112.4(5) . . ?
C15 C14 C17 111.5(5) . . ?
C4 C5 C6 122.8(5) . . ?
N2 C13 C6 125.9(5) . . ?
C4 C3 C2 123.5(5) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 C8 118.0(4) . . ?
C1 C2 C8 122.8(4) . . ?
C3 C4 C5 116.7(5) . . ?
C3 C4 C7 122.0(5) . . ?
C5 C4 C7 121.2(5) . . ?
F3 C19 F2 107.6(4) . . ?
F3 C19 F1 107.4(5) . . ?
F2 C19 F1 106.4(5) . . ?
F3 C19 C18 113.1(4) . . ?
F2 C19 C18 112.8(5) . . ?
F1 C19 C18 109.2(4) . . ?
C20 O8A O7A 43.1(6) . . ?
C20 O8A Cu3 106.4(7) . . ?
O7A O8A Cu3 63.4(4) . . ?
N1 C9 C11 107.6(5) . . ?
N1 C9 C12 114.7(4) . . ?
C11 C9 C12 110.7(5) . . ?
N1 C9 C10 104.6(4) . . ?
C11 C9 C10 111.2(5) . . ?
C12 C9 C10 107.9(5) . . ?
O4 C15 C14 109.0(4) . . ?
O9 C17 C14 116.9(5) . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C13 116.5(5) . . ?
C1 C6 C13 123.8(4) . . ?
O10 C12 C9 113.0(5) . . ?
F6A C21 F5A 46.1(6) . . ?
F6A C21 F4 117.0(7) . . ?
F5A C21 F4 119.1(7) . . ?
F6A C21 C20 123.1(7) . . ?
F5A C21 C20 119.8(7) . . ?
F4 C21 C20 114.8(5) . . ?
F4 C21 F5B 93.7(6) . . ?
C20 C21 F5B 96.6(6) . . ?
F4 C21 F6B 95.2(7) . . ?
C20 C21 F6B 97.4(6) . . ?
F5B C21 F6B 158.5(6) . . ?
O3 C10 C9 108.9(5) . . ?
F9 C23 F8 111.7(7) . . ?
F9 C23 F7 104.6(6) . . ?
F8 C23 F7 101.9(7) . . ?
F9 C23 C22 115.3(5) . . ?
F8 C23 C22 112.1(5) . . ?
F7 C23 C22 110.1(5) . . ?
F6A F5A C21 66.5(9) . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1828021'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_Complex2            
;
PROBLEM: Short Inter D-H..H-D       H3       ..H13              2.07 Ang.
RESPONSE: This is due to disorder
;
_vrf_PLAT417_Complex2_2          
;
PROBLEM: Short Inter D-H..H-D       H4       ..H16              2.07 Ang.
RESPONSE: This is due to disorder
;
# Added during the CSD deposition process: Wednesday 07 March 2018 06:40 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H54 Cl2 Cu4 N4 O22, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C34 H60 Cl4 Cu4 N4 O32'
_chemical_formula_weight         1432.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   13.616(3)
_cell_length_b                   14.129(3)
_cell_length_c                   15.755(4)
_cell_angle_alpha                105.525(6)
_cell_angle_beta                 94.758(6)
_cell_angle_gamma                112.669(6)
_cell_volume                     2635.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33413
_cell_measurement_theta_min      1.652
_cell_measurement_theta_max      26.296

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.896
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33413
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.652
_diffrn_reflns_theta_max         26.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10379
_reflns_number_gt                9010
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_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)+(0.0520P)²+4.7614P] 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         10379
_refine_ls_number_parameters     743
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.002

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 0.43555(3) 0.29267(3) 0.14281(2) 0.01652(10) Uani 1 1 d . . . . .
Cu2 Cu 0.66201(3) 0.44565(3) 0.22451(2) 0.01628(10) Uani 1 1 d . . . . .
Cu3 Cu 0.44330(3) 0.81360(3) 0.12669(2) 0.01510(10) Uani 1 1 d . . . . .
Cu4 Cu 0.67106(3) -0.05793(3) 0.21931(2) 0.01442(9) Uani 1 1 d . . . . .
Cl1 Cl 0.64244(7) 0.16937(6) 0.17304(5) 0.02106(16) Uani 1 1 d . . . . .
Cl3 Cl 0.61568(6) 0.65260(5) 0.13008(5) 0.01561(15) Uani 1 1 d . . . . .
O1 O 0.52912(17) 0.37395(16) 0.25986(13) 0.0155(4) Uani 1 1 d . . . . .
O2 O 0.57029(18) 0.36896(17) 0.10473(14) 0.0164(4) Uani 1 1 d D . . . .
O3 O 0.34111(17) 0.19834(17) 0.02600(14) 0.0177(4) Uani 1 1 d D . . . .
O4 O 0.79614(18) 0.53210(18) 0.19479(15) 0.0215(5) Uani 1 1 d D . . . .
O12 O 0.53234(16) 0.86640(17) 0.24440(13) 0.0157(4) Uani 1 1 d . . . . .
O13 O 0.58321(17) 0.89280(17) 0.09917(13) 0.0147(4) Uani 1 1 d D . . . .
O15 O 0.81672(18) 0.99839(18) 0.19301(14) 0.0202(5) Uani 1 1 d D . . . .
O14 O 0.35676(18) 0.74828(18) 0.00613(14) 0.0199(5) Uani 1 1 d D . . . .
O6 O 0.8300(2) 0.72797(19) 0.45966(16) 0.0249(5) Uani 1 1 d D . . . .
O5 O 0.0612(2) 0.1605(2) 0.04773(17) 0.0317(6) Uani 1 1 d D . . . .
O17 O 1.00771(19) 1.21647(19) 0.39036(16) 0.0271(5) Uani 1 1 d D . . . .
O16 O 0.15973(18) 0.47666(18) -0.03253(15) 0.0204(5) Uani 1 1 d D . . . .
O11 O 0.3827(3) 0.4328(3) 0.1426(3) 0.0738(13) Uani 1 1 d . . . . .
O18 O 0.3814(2) 0.9512(2) 0.15363(19) 0.0298(6) Uani 1 1 d D . . . .
O10 O 0.6479(2) 0.1035(2) 0.08834(16) 0.0365(7) Uani 1 1 d . . . . .
O8 O 0.6695(2) 0.12957(19) 0.24268(15) 0.0297(6) Uani 1 1 d . . . . .
O7 O 0.71701(19) 0.28163(18) 0.19208(16) 0.0253(5) Uani 1 1 d . . . . .
O9 O 0.5338(2) 0.1621(2) 0.1695(2) 0.0477(8) Uani 1 1 d . . . . .
O24 O 0.5967(2) 0.61124(19) 0.20411(15) 0.0291(5) Uani 1 1 d . . . . .
O23 O 0.64280(19) 0.58074(18) 0.06220(14) 0.0221(5) Uani 1 1 d . . . . .
O25 O 0.52038(18) 0.65938(18) 0.09154(16) 0.0257(5) Uani 1 1 d . . . . .
O26 O 0.70549(18) 0.75931(17) 0.16138(15) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.3163(2) 0.2142(2) 0.19223(16) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.7456(2) 0.5066(2) 0.34513(16) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.3160(2) 0.7239(2) 0.16177(16) 0.0145(5) Uani 1 1 d . . . . .
N4 N 0.7442(2) 0.98145(19) 0.34153(16) 0.0137(5) Uani 1 1 d . . . . .
C1 C 0.5120(2) 0.3655(2) 0.34017(19) 0.0135(6) Uani 1 1 d . . . . .
C2 C 0.5974(2) 0.4244(2) 0.41740(19) 0.0151(6) Uani 1 1 d . . . . .
C3 C 0.5746(3) 0.4199(2) 0.50170(19) 0.0166(6) Uani 1 1 d . . . . .
H3A H 0.6307 0.4605 0.5523 0.020 Uiso 1 1 calc R U . . .
C4 C 0.4735(3) 0.3587(2) 0.51352(19) 0.0165(6) Uani 1 1 d . . . . .
C5 C 0.3917(3) 0.2974(2) 0.43696(19) 0.0162(6) Uani 1 1 d . . . . .
H5A H 0.3230 0.2541 0.4431 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4089(2) 0.2984(2) 0.35049(19) 0.0154(6) Uani 1 1 d . . . . .
C7 C 0.4524(3) 0.3584(3) 0.60602(19) 0.0195(6) Uani 1 1 d . . . . .
H7A H 0.4705 0.4311 0.6435 0.029 Uiso 1 1 calc R U . . .
H7B H 0.4964 0.3300 0.6322 0.029 Uiso 1 1 calc R U . . .
H7C H 0.3769 0.3138 0.6012 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3170(2) 0.2275(2) 0.2761(2) 0.0176(6) Uani 1 1 d . . . . .
H8 H 0.2523 0.1878 0.2907 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7085(3) 0.4918(2) 0.4157(2) 0.0164(6) Uani 1 1 d . . . . .
H9 H 0.7578 0.5277 0.4707 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2160(3) 0.1433(2) 0.1213(2) 0.0190(6) Uiso 1 1 d . . . . .
C11 C 0.2542(3) 0.1059(3) 0.0359(2) 0.0207(6) Uiso 1 1 d . . . . .
H11C H 0.2798 0.0516 0.0395 0.025 Uiso 1 1 calc R U . . .
H11D H 0.1943 0.0738 -0.0158 0.025 Uiso 1 1 calc R U . . .
C12 C 0.1401(3) 0.0437(3) 0.1422(2) 0.0287(8) Uani 1 1 d . . . . .
H12A H 0.1146 0.0666 0.1956 0.043 Uiso 1 1 calc R U . . .
H12B H 0.1789 0.0020 0.1516 0.043 Uiso 1 1 calc R U . . .
H12C H 0.0791 -0.0001 0.0925 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1598(3) 0.2172(3) 0.1135(2) 0.0261(7) Uani 1 1 d . . . . .
H13A H 0.1445 0.2461 0.1714 0.031 Uiso 1 1 calc R U . . .
H13B H 0.2085 0.2777 0.0975 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8605(2) 0.5830(2) 0.3543(2) 0.0181(6) Uani 1 1 d . . . . .
C15 C 0.8879(3) 0.5527(3) 0.2613(2) 0.0236(7) Uani 1 1 d . . . . .
H15A H 0.9526 0.6116 0.2576 0.028 Uiso 1 1 calc R U . . .
H15B H 0.9016 0.4885 0.2510 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8653(3) 0.6982(2) 0.3788(2) 0.0222(7) Uani 1 1 d . . . . .
H16A H 0.9396 0.7498 0.3850 0.027 Uiso 1 1 calc R U . . .
H16B H 0.8201 0.7020 0.3301 0.027 Uiso 1 1 calc R U . . .
C17 C 0.9400(3) 0.5737(3) 0.4215(2) 0.0272(7) Uani 1 1 d . . . . .
H17A H 1.0132 0.6147 0.4170 0.041 Uiso 1 1 calc R U . . .
H17B H 0.9266 0.4989 0.4088 0.041 Uiso 1 1 calc R U . . .
H17C H 0.9306 0.6016 0.4814 0.041 Uiso 1 1 calc R U . . .
C54 C 0.5037(2) 0.8560(2) 0.32119(19) 0.0130(6) Uiso 1 1 d . . . . .
C55 C 0.3946(2) 0.7929(2) 0.32300(19) 0.0138(6) Uiso 1 1 d . . . . .
C56 C 0.3673(2) 0.7881(2) 0.4062(2) 0.0159(6) Uani 1 1 d . . . . .
H56 H 0.2953 0.7470 0.4070 0.019 Uiso 1 1 calc R U . . .
C57 C 0.4426(3) 0.8418(2) 0.4871(2) 0.0163(6) Uani 1 1 d . . . . .
C58 C 0.4101(3) 0.8349(3) 0.5756(2) 0.0213(7) Uani 1 1 d . . . . .
H58A H 0.4451 0.7983 0.6008 0.032 Uiso 1 1 calc R U . . .
H58B H 0.3325 0.7953 0.5654 0.032 Uiso 1 1 calc R U . . .
H58C H 0.4319 0.9067 0.6167 0.032 Uiso 1 1 calc R U . . .
C59 C 0.5494(3) 0.8986(2) 0.48367(19) 0.0157(6) Uani 1 1 d . . . . .
H59 H 0.6016 0.9328 0.5371 0.019 Uiso 1 1 calc R U . . .
C60 C 0.5828(2) 0.9070(2) 0.40275(19) 0.0135(6) Uani 1 1 d . . . . .
C61 C 0.6983(2) 0.9643(2) 0.40807(19) 0.0146(6) Uani 1 1 d . . . . .
H61 H 0.7438 0.9914 0.4645 0.018 Uiso 1 1 calc R U . . .
C62 C 0.3076(2) 0.7280(2) 0.2428(2) 0.0162(6) Uani 1 1 d . . . . .
H62 H 0.2399 0.6858 0.2515 0.019 Uiso 1 1 calc R U . . .
C63 C 0.2237(2) 0.6517(2) 0.0830(2) 0.0169(6) Uani 1 1 d . . . . .
C64 C 0.2447(3) 0.7086(3) 0.0111(2) 0.0222(7) Uani 1 1 d . . . . .
H64A H 0.2006 0.6577 -0.0471 0.027 Uiso 1 1 calc R U . . .
H64B H 0.2239 0.7684 0.0260 0.027 Uiso 1 1 calc R U . . .
C65 C 0.2357(3) 0.5446(2) 0.0512(2) 0.0178(6) Uiso 1 1 d . . . . .
H65A H 0.3094 0.5592 0.0431 0.021 Uiso 1 1 calc R U . . .
H65B H 0.2214 0.5083 0.0961 0.021 Uiso 1 1 calc R U . . .
C66 C 0.1130(3) 0.6342(3) 0.1032(2) 0.0256(7) Uani 1 1 d . . . . .
H66A H 0.1131 0.7030 0.1335 0.038 Uiso 1 1 calc R U . . .
H66B H 0.0958 0.5895 0.1411 0.038 Uiso 1 1 calc R U . . .
H66C H 0.0594 0.5991 0.0479 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8643(2) 1.0387(2) 0.3558(2) 0.0172(6) Uani 1 1 d . . . . .
C68 C 0.8911(3) 0.9997(3) 0.2644(2) 0.0223(7) Uani 1 1 d . . . . .
H68A H 0.9649 1.0474 0.2644 0.027 Uiso 1 1 calc R U . . .
H68B H 0.8869 0.9273 0.2538 0.027 Uiso 1 1 calc R U . . .
C69 C 0.9256(3) 1.0132(3) 0.4249(2) 0.0232(7) Uani 1 1 d . . . . .
H69A H 1.0018 1.0438 0.4243 0.035 Uiso 1 1 calc R U . . .
H69B H 0.8988 0.9360 0.4105 0.035 Uiso 1 1 calc R U . . .
H69C H 0.9149 1.0438 0.4837 0.035 Uiso 1 1 calc R U . . .
C70 C 0.8933(3) 1.1603(2) 0.3831(2) 0.0204(6) Uiso 1 1 d . . . . .
H70A H 0.8536 1.1752 0.3382 0.025 Uiso 1 1 calc R U . . .
H70B H 0.8741 1.1841 0.4404 0.025 Uiso 1 1 calc R U . . .
Cl2 Cl 0.15137(6) 0.90637(6) 0.31784(5) 0.02225(17) Uani 1 1 d . . . . .
O20 O 0.1519(2) 0.8485(2) 0.37981(18) 0.0375(6) Uani 1 1 d . . . . .
O22 O 0.0456(3) 0.8538(3) 0.2592(2) 0.0505(8) Uani 1 1 d . . . . .
O21 O 0.2319(3) 0.9045(3) 0.2669(2) 0.0606(10) Uani 1 1 d . . . . .
O19 O 0.1724(3) 1.0153(2) 0.3658(2) 0.0447(7) Uani 1 1 d . . . . .
Cl4 Cl 0.13226(9) 0.44476(8) 0.30656(7) 0.0410(2) Uani 1 1 d . . . . .
O29 O 0.1944(3) 0.3940(3) 0.3299(3) 0.0852(14) Uani 1 1 d . . . . .
O30 O 0.0192(3) 0.3726(3) 0.3020(2) 0.0587(9) Uani 1 1 d . . . . .
O27 O 0.1600(3) 0.5433(3) 0.3759(4) 0.121(2) Uani 1 1 d . . . . .
O28 O 0.1357(6) 0.4537(6) 0.2218(4) 0.143(3) Uani 1 1 d . . . . .
O1W O 0.8953(2) 0.7494(2) 0.08958(18) 0.0298(6) Uani 1 1 d D . . . .
O2W O 0.9058(2) 0.1684(2) 0.1462(2) 0.0388(6) Uani 1 1 d D . . . .
H3 H 0.363(3) 0.171(3) -0.0151(19) 0.025(10) Uiso 1 1 d D . . . .
H13 H 0.591(3) 0.945(2) 0.087(2) 0.020(10) Uiso 1 1 d D . . . .
H2 H 0.560(3) 0.408(3) 0.083(2) 0.022(10) Uiso 1 1 d D . . . .
H6 H 0.876(2) 0.745(3) 0.4997(19) 0.023(11) Uiso 1 1 d D . . . .
H15 H 0.839(3) 1.051(2) 0.178(3) 0.030(11) Uiso 1 1 d D . . . .
H4 H 0.808(3) 0.528(3) 0.1469(16) 0.024(10) Uiso 1 1 d D . . . .
H5 H 0.074(5) 0.184(4) 0.005(3) 0.076(19) Uiso 1 1 d D . . . .
H16 H 0.147(4) 0.4139(18) -0.042(3) 0.049(14) Uiso 1 1 d D . . . .
H17 H 1.021(4) 1.261(3) 0.366(3) 0.045(14) Uiso 1 1 d D . . . .
H14 H 0.371(4) 0.705(3) -0.030(3) 0.060(16) Uiso 1 1 d D . . . .
H1WA H 0.939(4) 0.776(4) 0.136(2) 0.065(17) Uiso 1 1 d D . . . .
H2WA H 0.922(5) 0.227(3) 0.181(3) 0.08(2) Uiso 1 1 d D . . . .
H2WB H 0.940(4) 0.158(4) 0.109(3) 0.062(17) Uiso 1 1 d D . . . .
H1WB H 0.847(4) 0.743(6) 0.117(4) 0.11(3) Uiso 1 1 d D . . . .
H18B H 0.423(4) 1.014(2) 0.165(4) 0.071(18) Uiso 1 1 d D . . . .
H18A H 0.348(3) 0.953(4) 0.193(2) 0.050(14) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.921(2) . ?
Cu1 N1 1.938(2) . ?
Cu1 O3 1.947(2) . ?
Cu1 O2 1.973(2) . ?
Cu1 O11 2.354(3) . ?
Cu1 Cu2 2.9243(8) . ?
Cu1 H2 2.32(3) . ?
Cu2 N2 1.913(2) . ?
Cu2 O1 1.915(2) . ?
Cu2 O2 1.941(2) . ?
Cu2 O4 1.943(2) . ?
Cu2 O7 2.638(2) . ?
Cu2 H2 2.34(3) . ?
Cu3 O12 1.912(2) . ?
Cu3 O14 1.923(2) . ?
Cu3 N3 1.938(3) . ?
Cu3 O13 1.955(2) . ?
Cu3 O18 2.357(3) . ?
Cu3 Cu4 2.9213(8) 1_565 ?
Cu4 O12 1.913(2) 1_545 ?
Cu4 N4 1.921(2) 1_545 ?
Cu4 O13 1.943(2) 1_545 ?
Cu4 O15 1.958(2) 1_545 ?
Cu4 O8 2.584(2) . ?
Cu4 Cu3 2.9213(8) 1_545 ?
Cl1 O10 1.434(2) . ?
Cl1 O9 1.438(3) . ?
Cl1 O8 1.442(2) . ?
Cl1 O7 1.446(2) . ?
Cl3 O25 1.435(2) . ?
Cl3 O24 1.438(2) . ?
Cl3 O23 1.444(2) . ?
Cl3 O26 1.447(2) . ?
O1 C1 1.334(3) . ?
O2 H2 0.775(18) . ?
O3 C11 1.442(4) . ?
O3 H3 0.799(18) . ?
O4 C15 1.444(4) . ?
O4 H4 0.778(18) . ?
O12 C54 1.329(3) . ?
O12 Cu4 1.913(2) 1_565 ?
O13 Cu4 1.943(2) 1_565 ?
O13 H13 0.785(18) . ?
O15 C68 1.440(4) . ?
O15 Cu4 1.958(2) 1_565 ?
O15 H15 0.799(19) . ?
O14 C64 1.425(4) . ?
O14 H14 0.814(19) . ?
O6 C16 1.415(4) . ?
O6 H6 0.768(19) . ?
O5 C13 1.419(4) . ?
O5 H5 0.83(2) . ?
O17 C70 1.428(4) . ?
O17 H17 0.790(19) . ?
O16 C65 1.437(4) . ?
O16 H16 0.804(19) . ?
O18 H18B 0.81(2) . ?
O18 H18A 0.796(19) . ?
N1 C8 1.283(4) . ?
N1 C10 1.487(4) . ?
N2 C9 1.293(4) . ?
N2 C14 1.487(4) . ?
N3 C62 1.280(4) . ?
N3 C63 1.495(4) . ?
N4 C61 1.294(4) . ?
N4 C67 1.484(4) . ?
N4 Cu4 1.921(2) 1_565 ?
C1 C6 1.410(4) . ?
C1 C2 1.415(4) . ?
C2 C3 1.401(4) . ?
C2 C9 1.451(4) . ?
C3 C4 1.374(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C7 1.509(4) . ?
C5 C6 1.404(4) . ?
C5 H5A 0.9300 . ?
C6 C8 1.451(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.519(4) . ?
C10 C12 1.530(4) . ?
C10 C13 1.536(5) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C17 1.518(5) . ?
C14 C15 1.531(4) . ?
C14 C16 1.543(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C54 C55 1.415(4) . ?
C54 C60 1.417(4) . ?
C55 C56 1.404(4) . ?
C55 C62 1.461(4) . ?
C56 C57 1.385(4) . ?
C56 H56 0.9300 . ?
C57 C59 1.378(4) . ?
C57 C58 1.513(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.408(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.448(4) . ?
C61 H61 0.9300 . ?
C62 H62 0.9300 . ?
C63 C66 1.506(4) . ?
C63 C65 1.538(4) . ?
C63 C64 1.542(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C69 1.518(4) . ?
C67 C68 1.526(4) . ?
C67 C70 1.532(4) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
Cl2 O21 1.416(3) . ?
Cl2 O19 1.423(3) . ?
Cl2 O20 1.433(3) . ?
Cl2 O22 1.438(3) . ?
Cl4 O28 1.378(5) . ?
Cl4 O29 1.387(4) . ?
Cl4 O27 1.409(4) . ?
Cl4 O30 1.466(3) . ?
O1W H1WA 0.799(19) . ?
O1W H1WB 0.80(2) . ?
O2W H2WA 0.80(2) . ?
O2W H2WB 0.794(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 92.59(9) . . ?
O1 Cu1 O3 174.68(9) . . ?
N1 Cu1 O3 85.20(10) . . ?
O1 Cu1 O2 81.46(9) . . ?
N1 Cu1 O2 171.80(10) . . ?
O3 Cu1 O2 100.23(9) . . ?
O1 Cu1 O11 92.15(12) . . ?
N1 Cu1 O11 95.87(12) . . ?
O3 Cu1 O11 92.89(12) . . ?
O2 Cu1 O11 90.03(12) . . ?
O1 Cu1 Cu2 40.25(6) . . ?
N1 Cu1 Cu2 132.44(7) . . ?
O3 Cu1 Cu2 141.06(6) . . ?
O2 Cu1 Cu2 41.23(6) . . ?
O11 Cu1 Cu2 92.51(8) . . ?
O1 Cu1 H2 89.1(9) . . ?
N1 Cu1 H2 168.5(7) . . ?
O3 Cu1 H2 94.0(9) . . ?
O2 Cu1 H2 18.6(7) . . ?
O11 Cu1 H2 72.7(7) . . ?
Cu2 Cu1 H2 51.4(8) . . ?
N2 Cu2 O1 93.28(10) . . ?
N2 Cu2 O2 173.77(10) . . ?
O1 Cu2 O2 82.46(9) . . ?
N2 Cu2 O4 84.72(10) . . ?
O1 Cu2 O4 174.21(9) . . ?
O2 Cu2 O4 99.95(9) . . ?
N2 Cu2 O7 91.37(9) . . ?
O1 Cu2 O7 95.91(8) . . ?
O2 Cu2 O7 84.59(8) . . ?
O4 Cu2 O7 89.58(9) . . ?
N2 Cu2 Cu1 133.39(8) . . ?
O1 Cu2 Cu1 40.42(6) . . ?
O2 Cu2 Cu1 42.07(6) . . ?
O4 Cu2 Cu1 141.89(7) . . ?
O7 Cu2 Cu1 89.39(5) . . ?
N2 Cu2 H2 167.5(7) . . ?
O1 Cu2 H2 88.7(9) . . ?
O2 Cu2 H2 18.0(7) . . ?
O4 Cu2 H2 92.1(9) . . ?
O7 Cu2 H2 100.7(7) . . ?
Cu1 Cu2 H2 50.9(9) . . ?
O12 Cu3 O14 174.41(9) . . ?
O12 Cu3 N3 93.11(10) . . ?
O14 Cu3 N3 86.26(10) . . ?
O12 Cu3 O13 81.52(9) . . ?
O14 Cu3 O13 98.39(9) . . ?
N3 Cu3 O13 171.10(10) . . ?
O12 Cu3 O18 95.27(10) . . ?
O14 Cu3 O18 90.28(10) . . ?
N3 Cu3 O18 89.07(10) . . ?
O13 Cu3 O18 98.45(9) . . ?
O12 Cu3 Cu4 40.23(6) . 1_565 ?
O14 Cu3 Cu4 139.28(7) . 1_565 ?
N3 Cu3 Cu4 132.80(8) . 1_565 ?
O13 Cu3 Cu4 41.30(6) . 1_565 ?
O18 Cu3 Cu4 99.81(7) . 1_565 ?
O12 Cu4 N4 92.14(9) 1_545 1_545 ?
O12 Cu4 O13 81.79(9) 1_545 1_545 ?
N4 Cu4 O13 173.89(10) 1_545 1_545 ?
O12 Cu4 O15 170.66(10) 1_545 1_545 ?
N4 Cu4 O15 86.07(10) 1_545 1_545 ?
O13 Cu4 O15 99.79(9) 1_545 1_545 ?
O12 Cu4 O8 99.83(9) 1_545 . ?
N4 Cu4 O8 93.43(9) 1_545 . ?
O13 Cu4 O8 88.36(8) 1_545 . ?
O15 Cu4 O8 89.44(9) 1_545 . ?
O12 Cu4 Cu3 40.19(6) 1_545 1_545 ?
N4 Cu4 Cu3 132.30(7) 1_545 1_545 ?
O13 Cu4 Cu3 41.62(6) 1_545 1_545 ?
O15 Cu4 Cu3 140.42(7) 1_545 1_545 ?
O8 Cu4 Cu3 96.27(6) . 1_545 ?
O10 Cl1 O9 109.29(19) . . ?
O10 Cl1 O8 108.58(14) . . ?
O9 Cl1 O8 109.67(18) . . ?
O10 Cl1 O7 110.61(15) . . ?
O9 Cl1 O7 108.59(15) . . ?
O8 Cl1 O7 110.09(15) . . ?
O25 Cl3 O24 110.58(15) . . ?
O25 Cl3 O23 109.24(14) . . ?
O24 Cl3 O23 109.00(14) . . ?
O25 Cl3 O26 109.30(14) . . ?
O24 Cl3 O26 109.59(14) . . ?
O23 Cl3 O26 109.10(14) . . ?
C1 O1 Cu2 129.81(19) . . ?
C1 O1 Cu1 129.59(18) . . ?
Cu2 O1 Cu1 99.33(9) . . ?
Cu2 O2 Cu1 96.70(9) . . ?
Cu2 O2 H2 111(3) . . ?
Cu1 O2 H2 107(3) . . ?
C11 O3 Cu1 110.18(17) . . ?
C11 O3 H3 103(3) . . ?
Cu1 O3 H3 123(3) . . ?
C15 O4 Cu2 109.50(19) . . ?
C15 O4 H4 114(3) . . ?
Cu2 O4 H4 127(3) . . ?
C54 O12 Cu3 129.37(18) . . ?
C54 O12 Cu4 131.00(18) . 1_565 ?
Cu3 O12 Cu4 99.59(9) . 1_565 ?
Cu4 O13 Cu3 97.08(9) 1_565 . ?
Cu4 O13 H13 107(3) 1_565 . ?
Cu3 O13 H13 117(3) . . ?
C68 O15 Cu4 107.44(18) . 1_565 ?
C68 O15 H15 114(3) . . ?
Cu4 O15 H15 122(3) 1_565 . ?
C64 O14 Cu3 108.54(18) . . ?
C64 O14 H14 113(4) . . ?
Cu3 O14 H14 118(4) . . ?
C16 O6 H6 109(3) . . ?
C13 O5 H5 106(4) . . ?
C70 O17 H17 112(3) . . ?
C65 O16 H16 111(3) . . ?
Cu3 O18 H18B 121(4) . . ?
Cu3 O18 H18A 115(3) . . ?
H18B O18 H18A 103(5) . . ?
Cl1 O8 Cu4 126.32(13) . . ?
Cl1 O7 Cu2 125.08(14) . . ?
C8 N1 C10 122.1(3) . . ?
C8 N1 Cu1 125.9(2) . . ?
C10 N1 Cu1 111.66(18) . . ?
C9 N2 C14 120.4(3) . . ?
C9 N2 Cu2 125.7(2) . . ?
C14 N2 Cu2 113.83(19) . . ?
C62 N3 C63 122.5(3) . . ?
C62 N3 Cu3 125.1(2) . . ?
C63 N3 Cu3 112.31(18) . . ?
C61 N4 C67 120.6(2) . . ?
C61 N4 Cu4 126.3(2) . 1_565 ?
C67 N4 Cu4 113.11(18) . 1_565 ?
O1 C1 C6 121.1(3) . . ?
O1 C1 C2 120.4(3) . . ?
C6 C1 C2 118.4(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C9 116.9(3) . . ?
C1 C2 C9 124.2(3) . . ?
C4 C3 C2 123.4(3) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 121.4(3) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C8 116.4(3) . . ?
C1 C6 C8 124.0(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 126.3(3) . . ?
N1 C8 H8 116.8 . . ?
C6 C8 H8 116.8 . . ?
N2 C9 C2 126.3(3) . . ?
N2 C9 H9 116.8 . . ?
C2 C9 H9 116.8 . . ?
N1 C10 C11 105.9(2) . . ?
N1 C10 C12 113.9(3) . . ?
C11 C10 C12 108.9(3) . . ?
N1 C10 C13 104.9(2) . . ?
C11 C10 C13 111.9(3) . . ?
C12 C10 C13 111.1(3) . . ?
O3 C11 C10 108.7(2) . . ?
O3 C11 H11C 109.9 . . ?
C10 C11 H11C 109.9 . . ?
O3 C11 H11D 109.9 . . ?
C10 C11 H11D 109.9 . . ?
H11C C11 H11D 108.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C10 111.7(3) . . ?
O5 C13 H13A 109.3 . . ?
C10 C13 H13A 109.3 . . ?
O5 C13 H13B 109.3 . . ?
C10 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N2 C14 C17 113.0(3) . . ?
N2 C14 C15 106.3(2) . . ?
C17 C14 C15 108.2(3) . . ?
N2 C14 C16 107.2(2) . . ?
C17 C14 C16 112.5(3) . . ?
C15 C14 C16 109.4(3) . . ?
O4 C15 C14 107.8(2) . . ?
O4 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
O4 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
O6 C16 C14 112.9(3) . . ?
O6 C16 H16A 109.0 . . ?
C14 C16 H16A 109.0 . . ?
O6 C16 H16B 109.0 . . ?
C14 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O12 C54 C55 120.9(2) . . ?
O12 C54 C60 120.3(3) . . ?
C55 C54 C60 118.8(3) . . ?
C56 C55 C54 118.9(3) . . ?
C56 C55 C62 116.8(3) . . ?
C54 C55 C62 124.2(3) . . ?
C57 C56 C55 123.0(3) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C59 C57 C56 117.4(3) . . ?
C59 C57 C58 121.1(3) . . ?
C56 C57 C58 121.5(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 C60 122.8(3) . . ?
C57 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C59 C60 C54 119.0(3) . . ?
C59 C60 C61 117.1(3) . . ?
C54 C60 C61 123.8(3) . . ?
N4 C61 C60 126.1(3) . . ?
N4 C61 H61 117.0 . . ?
C60 C61 H61 117.0 . . ?
N3 C62 C55 126.0(3) . . ?
N3 C62 H62 117.0 . . ?
C55 C62 H62 117.0 . . ?
N3 C63 C66 114.2(2) . . ?
N3 C63 C65 105.5(2) . . ?
C66 C63 C65 112.0(3) . . ?
N3 C63 C64 105.0(2) . . ?
C66 C63 C64 109.9(3) . . ?
C65 C63 C64 109.9(2) . . ?
O14 C64 C63 110.6(2) . . ?
O14 C64 H64A 109.5 . . ?
C63 C64 H64A 109.5 . . ?
O14 C64 H64B 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O16 C65 C63 108.8(2) . . ?
O16 C65 H65A 109.9 . . ?
C63 C65 H65A 109.9 . . ?
O16 C65 H65B 109.9 . . ?
C63 C65 H65B 109.9 . . ?
H65A C65 H65B 108.3 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N4 C67 C69 113.8(2) . . ?
N4 C67 C68 105.3(2) . . ?
C69 C67 C68 108.9(3) . . ?
N4 C67 C70 107.0(2) . . ?
C69 C67 C70 111.2(3) . . ?
C68 C67 C70 110.5(3) . . ?
O15 C68 C67 111.0(2) . . ?
O15 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
O15 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O17 C70 C67 107.9(2) . . ?
O17 C70 H70A 110.1 . . ?
C67 C70 H70A 110.1 . . ?
O17 C70 H70B 110.1 . . ?
C67 C70 H70B 110.1 . . ?
H70A C70 H70B 108.4 . . ?
O21 Cl2 O19 110.2(2) . . ?
O21 Cl2 O20 109.13(18) . . ?
O19 Cl2 O20 109.94(17) . . ?
O21 Cl2 O22 110.0(2) . . ?
O19 Cl2 O22 109.22(19) . . ?
O20 Cl2 O22 108.34(18) . . ?
O28 Cl4 O29 113.0(3) . . ?
O28 Cl4 O27 114.7(4) . . ?
O29 Cl4 O27 109.2(3) . . ?
O28 Cl4 O30 105.6(3) . . ?
O29 Cl4 O30 105.7(3) . . ?
O27 Cl4 O30 108.0(2) . . ?
H1WA O1W H1WB 90(6) . . ?
H2WA O2W H2WB 122(6) . . ?

_refine_diff_density_max         1.084
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.096


# start Validation Reply Form
_vrf_PLAT417_ALERT_2_B           
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PROBLEM: Short Inter D-H..H-D       H3       ..H13              2.07 Ang.
PROBLEM: Short Inter D-H..H-D       H4       ..H16              2.07 Ang.
RESPONSE: This is due to disorder.
;
#
