# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

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

data_1_penta
_database_code_depnum_ccdc_archive 'CCDC 1953929'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H46 Cu2 N12, 4(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C24 H54 Cl4 Cu2 N12 O20'
_chemical_formula_weight         1099.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2355(5)
_cell_length_b                   11.6706(7)
_cell_length_c                   11.9460(9)
_cell_angle_alpha                112.721(6)
_cell_angle_beta                 99.370(5)
_cell_angle_gamma                109.507(5)
_cell_volume                     1054.56(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8268
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.898
_diffrn_reflns_theta_min         3.041
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4730
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+0.6115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2C,H2D} of O2, All C(H,H) groups, All N(H) groups, All
  N(H,H) groups
 At 1.5 times of:
  {H1C,H1D} of O1
2. Restrained distances
 O2-H2D
 0.82 with sigma of 0.02
 O2-H2C
 0.82 with sigma of 0.02
3. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
4.a Free rotating group:
 O1(H1C,H1D)
4.b Rotating group with stretchable bonds:
 O2(H2C,H2D)
4.c Ternary CH refined with riding coordinates:
 N5(H5), N4(H4), N1(H1)
4.d Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C9(H9A,H9B), C1(H1A,H1B), C10(H10A,H10B), C12(H12A,H12B), C7(H7A,
 H7B), C2(H2A,H2B), C8(H8A,H8B), C11(H11A,H11B), C6(H6C,H6D)
4.e Aromatic/amide H refined with riding coordinates:
 C4(H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.65153(3) 1.19679(3) 0.08433(3) 0.01357(9) Uani 1 1 d . . . . .
Cl2 Cl 0.84137(7) 0.69811(6) 0.37779(6) 0.01896(14) Uani 1 1 d . . . . .
Cl1 Cl 0.73768(7) 0.54720(6) 0.75520(6) 0.01874(14) Uani 1 1 d . . . . .
O23 O 0.7248(3) 0.6563(3) 0.4367(2) 0.0507(7) Uani 1 1 d . . . . .
O12 O 0.6771(2) 0.5327(2) 0.62930(17) 0.0260(4) Uani 1 1 d . . . . .
O1 O 0.7279(3) 0.0731(3) 0.5444(3) 0.0645(8) Uani 1 1 d . . . . .
H1C H 0.819225 0.103600 0.533870 0.097 Uiso 1 1 d G . . . .
H1D H 0.674402 -0.007726 0.481181 0.097 Uiso 1 1 d G . . . .
O11 O 0.8729(3) 0.5131(2) 0.7630(2) 0.0378(5) Uani 1 1 d . . . . .
O24 O 0.7584(3) 0.6703(2) 0.25214(19) 0.0400(6) Uani 1 1 d . . . . .
O13 O 0.6101(3) 0.4572(2) 0.77760(19) 0.0365(5) Uani 1 1 d . . . . .
N5 N 0.1675(2) 0.7722(2) 0.01837(19) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.060691 0.710703 -0.049185 0.020 Uiso 1 1 calc R . . . .
O22 O 0.9436(3) 0.8416(2) 0.4575(2) 0.0462(6) Uani 1 1 d . . . . .
O14 O 0.7913(2) 0.68766(19) 0.85246(18) 0.0306(5) Uani 1 1 d . . . . .
O2 O 0.5164(3) 0.1887(2) 0.5712(2) 0.0378(5) Uani 1 1 d D . . . .
H2C H 0.5329(4) 0.2589(11) 0.6358(10) 0.045 Uiso 1 1 d DGR . . . .
H2D H 0.5968(12) 0.1756(3) 0.5708(2) 0.045 Uiso 1 1 d DGR . . . .
O21 O 0.9334(3) 0.6203(2) 0.3682(2) 0.0460(6) Uani 1 1 d . . . . .
N6 N 0.4255(3) 1.2573(2) 0.3832(2) 0.0207(5) Uani 1 1 d . . . . .
H6A H 0.470837 1.239136 0.442016 0.025 Uiso 0.5 1 calc R . P . .
H6B H 0.395457 1.322778 0.423345 0.025 Uiso 0.5 1 calc R . P . .
C9 C 0.1482(3) 0.8904(2) 0.1100(2) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.077739 0.858638 0.154171 0.024 Uiso 1 1 calc R . . . .
H9B H 0.095013 0.924413 0.062005 0.024 Uiso 1 1 calc R . . . .
N4 N 0.3734(2) 0.6425(2) -0.06215(19) 0.0150(4) Uani 1 1 d . . . . .
H4 H 0.365892 0.573771 -0.145342 0.018 Uiso 1 1 calc R . . . .
C1 C 0.6960(3) 1.2825(3) 0.3631(2) 0.0195(5) Uani 1 1 d . . . . .
H1A H 0.762219 1.345319 0.452820 0.023 Uiso 1 1 calc R . . . .
H1B H 0.655348 1.189296 0.351992 0.023 Uiso 1 1 calc R . . . .
C10 C 0.3085(3) 1.0082(2) 0.2093(2) 0.0186(5) Uani 1 1 d . . . . .
H10A H 0.384654 1.034683 0.166779 0.022 Uiso 1 1 calc R . . . .
H10B H 0.355768 0.979615 0.266243 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5530(3) 1.3138(3) 0.3303(2) 0.0202(5) Uani 1 1 d . . . . .
H12A H 0.590390 1.412806 0.366538 0.024 Uiso 1 1 calc R . . . .
H12B H 0.505840 1.272682 0.237555 0.024 Uiso 1 1 calc R . . . .
C7 C 0.2328(3) 0.5786(2) -0.0263(2) 0.0180(5) Uani 1 1 d . . . . .
H7A H 0.253470 0.519711 0.006987 0.022 Uiso 1 1 calc R . . . .
H7B H 0.135395 0.521940 -0.101996 0.022 Uiso 1 1 calc R . . . .
N1 N 0.7991(2) 1.2957(2) 0.28126(18) 0.0154(4) Uani 1 1 d . . . . .
H1 H 0.869886 1.392943 0.310596 0.018 Uiso 1 1 calc R . . . .
C2 C 0.8983(3) 1.2180(2) 0.2866(2) 0.0180(5) Uani 1 1 d . . . . .
H2A H 0.941852 1.235750 0.374296 0.022 Uiso 1 1 calc R . . . .
H2B H 0.988396 1.245736 0.256101 0.022 Uiso 1 1 calc R . . . .
N3 N 0.5692(2) 0.90565(19) 0.03680(19) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.6653(2) 1.0423(2) 0.10190(18) 0.0141(4) Uani 1 1 d . . . . .
C8 C 0.2065(3) 0.6893(3) 0.0748(2) 0.0193(5) Uani 1 1 d . . . . .
H8A H 0.117459 0.647483 0.100628 0.023 Uiso 1 1 calc R . . . .
H8B H 0.304194 0.747583 0.150235 0.023 Uiso 1 1 calc R . . . .
C4 C 0.7666(3) 0.9445(2) 0.2010(2) 0.0165(5) Uani 1 1 d . . . . .
H4A H 0.831875 0.931582 0.258555 0.020 Uiso 1 1 calc R . . . .
C11 C 0.2760(3) 1.1300(3) 0.2866(2) 0.0215(6) Uani 1 1 d . . . . .
H11A H 0.220292 1.151874 0.227191 0.026 Uiso 1 1 calc R . . . .
H11B H 0.203265 1.102606 0.331100 0.026 Uiso 1 1 calc R . . . .
C6 C 0.5351(3) 0.6909(2) 0.0355(2) 0.0166(5) Uani 1 1 d . . . . .
H6C H 0.517512 0.665238 0.102005 0.020 Uiso 1 1 calc R . . . .
H6D H 0.597875 0.646915 -0.006118 0.020 Uiso 1 1 calc R . . . .
C3 C 0.7849(3) 1.0675(2) 0.2011(2) 0.0150(5) Uani 1 1 d . . . . .
C5 C 0.6279(3) 0.8451(2) 0.0949(2) 0.0149(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.244(2) 2_675 ?
Cu1 N4 2.0725(19) 2_675 ?
Cu1 N1 2.129(2) . ?
Cu1 N3 1.938(2) 2_675 ?
Cu1 N2 1.9359(19) . ?
Cl2 O23 1.434(2) . ?
Cl2 O24 1.424(2) . ?
Cl2 O22 1.422(2) . ?
Cl2 O21 1.424(2) . ?
Cl1 O12 1.4389(18) . ?
Cl1 O11 1.432(2) . ?
Cl1 O13 1.434(2) . ?
Cl1 O14 1.4427(19) . ?
O1 H1C 0.8504 . ?
O1 H1D 0.8496 . ?
N5 H5 0.9800 . ?
N5 C9 1.482(3) . ?
N5 C8 1.475(3) . ?
O2 H2C 0.824(12) . ?
O2 H2D 0.807(12) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 C12 1.505(3) . ?
N6 C11 1.495(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(3) . ?
N4 H4 0.9800 . ?
N4 C7 1.485(3) . ?
N4 C6 1.507(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C12 1.515(3) . ?
C1 N1 1.486(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.512(3) . ?
N1 H1 0.9800 . ?
N1 C2 1.499(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.504(3) . ?
N3 N2 1.344(3) . ?
N3 C5 1.337(3) . ?
N2 C3 1.341(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 H4A 0.9300 . ?
C4 C3 1.387(3) . ?
C4 C5 1.391(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C6 C5 1.504(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N5 83.16(8) 2_675 2_675 ?
N4 Cu1 N1 102.78(8) 2_675 . ?
N1 Cu1 N5 103.92(8) . 2_675 ?
N3 Cu1 N5 110.59(8) 2_675 2_675 ?
N3 Cu1 N4 81.71(8) 2_675 2_675 ?
N3 Cu1 N1 145.50(8) 2_675 . ?
N2 Cu1 N5 98.24(8) . 2_675 ?
N2 Cu1 N4 177.69(8) . 2_675 ?
N2 Cu1 N1 78.71(8) . . ?
N2 Cu1 N3 96.05(8) . 2_675 ?
O24 Cl2 O23 109.58(15) . . ?
O22 Cl2 O23 107.83(15) . . ?
O22 Cl2 O24 111.01(14) . . ?
O22 Cl2 O21 110.90(14) . . ?
O21 Cl2 O23 108.10(16) . . ?
O21 Cl2 O24 109.37(13) . . ?
O12 Cl1 O14 110.06(12) . . ?
O11 Cl1 O12 109.50(13) . . ?
O11 Cl1 O13 110.03(14) . . ?
O11 Cl1 O14 108.85(13) . . ?
O13 Cl1 O12 109.40(12) . . ?
O13 Cl1 O14 108.99(12) . . ?
H1C O1 H1D 104.5 . . ?
Cu1 N5 H5 105.9 2_675 . ?
C9 N5 Cu1 121.20(16) . 2_675 ?
C9 N5 H5 105.9 . . ?
C8 N5 Cu1 102.99(14) . 2_675 ?
C8 N5 H5 105.9 . . ?
C8 N5 C9 113.73(19) . . ?
H2C O2 H2D 112.8 . . ?
H6A N6 H6B 107.4 . . ?
C12 N6 H6A 108.4 . . ?
C12 N6 H6B 108.4 . . ?
C11 N6 H6A 108.4 . . ?
C11 N6 H6B 108.4 . . ?
C11 N6 C12 115.7(2) . . ?
N5 C9 H9A 108.9 . . ?
N5 C9 H9B 108.9 . . ?
N5 C9 C10 113.3(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
Cu1 N4 H4 108.5 2_675 . ?
C7 N4 Cu1 106.69(14) . 2_675 ?
C7 N4 H4 108.5 . . ?
C7 N4 C6 112.58(19) . . ?
C6 N4 Cu1 111.89(14) . 2_675 ?
C6 N4 H4 108.5 . . ?
H1A C1 H1B 107.9 . . ?
C12 C1 H1A 109.1 . . ?
C12 C1 H1B 109.1 . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C12 112.3(2) . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C9 C10 C11 108.5(2) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N6 C12 C1 110.3(2) . . ?
N6 C12 H12A 109.6 . . ?
N6 C12 H12B 109.6 . . ?
C1 C12 H12A 109.6 . . ?
C1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
N4 C7 C8 110.21(19) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
Cu1 N1 H1 110.8 . . ?
C1 N1 Cu1 110.58(15) . . ?
C1 N1 H1 110.8 . . ?
C1 N1 C2 108.32(19) . . ?
C2 N1 Cu1 105.31(14) . . ?
C2 N1 H1 110.8 . . ?
N1 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
N1 C2 C3 106.42(19) . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
N2 N3 Cu1 130.25(15) . 2_675 ?
C5 N3 Cu1 118.74(16) . 2_675 ?
C5 N3 N2 108.48(19) . . ?
N3 N2 Cu1 132.75(15) . . ?
C3 N2 Cu1 118.81(16) . . ?
C3 N2 N3 108.28(19) . . ?
N5 C8 C7 107.9(2) . . ?
N5 C8 H8A 110.1 . . ?
N5 C8 H8B 110.1 . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C3 C4 H4A 128.0 . . ?
C3 C4 C5 104.0(2) . . ?
C5 C4 H4A 128.0 . . ?
N6 C11 C10 114.4(2) . . ?
N6 C11 H11A 108.7 . . ?
N6 C11 H11B 108.7 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N4 C6 H6C 109.7 . . ?
N4 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
C5 C6 N4 109.72(19) . . ?
C5 C6 H6C 109.7 . . ?
C5 C6 H6D 109.7 . . ?
N2 C3 C2 114.2(2) . . ?
N2 C3 C4 109.7(2) . . ?
C4 C3 C2 136.0(2) . . ?
N3 C5 C4 109.6(2) . . ?
N3 C5 C6 116.1(2) . . ?
C4 C5 C6 134.3(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1C O22 0.85 2.04 2.867(4) 164.4 2_766 yes
O1 H1D O2 0.85 2.02 2.730(3) 140.2 2_656 yes
O2 H2C O13 0.82 2.05 2.859(3) 166.1 . yes
O2 H2D O1 0.81 1.95 2.714(4) 158.2 . yes
N6 H6A O2 0.89 1.89 2.760(3) 166.0 1_565 yes
N6 H6B O23 0.89 2.13 2.792(3) 130.1 2_676 yes

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 N5 C9 C10 -49.8(3) 2_675 . . . ?
Cu1 N5 C8 C7 -43.6(2) 2_675 . . . ?
Cu1 N4 C7 C8 -44.4(2) 2_675 . . . ?
Cu1 N4 C6 C5 3.5(2) 2_675 . . . ?
Cu1 N1 C2 C3 -41.6(2) . . . . ?
Cu1 N3 N2 Cu1 -13.9(3) 2_675 . . . ?
Cu1 N3 N2 C3 161.40(17) 2_675 . . . ?
Cu1 N3 C5 C4 -163.90(16) 2_675 . . . ?
Cu1 N3 C5 C6 16.0(3) 2_675 . . . ?
Cu1 N2 C3 C2 -1.3(3) . . . . ?
Cu1 N2 C3 C4 175.99(16) . . . . ?
N5 C9 C10 C11 172.9(2) . . . . ?
C9 N5 C8 C7 -176.6(2) . . . . ?
C9 C10 C11 N6 -176.4(2) . . . . ?
N4 C7 C8 N5 62.0(3) . . . . ?
N4 C6 C5 N3 -12.1(3) . . . . ?
N4 C6 C5 C4 167.8(3) . . . . ?
C1 N1 C2 C3 76.8(2) . . . . ?
C12 N6 C11 C10 57.9(3) . . . . ?
C12 C1 N1 Cu1 -45.7(2) . . . . ?
C12 C1 N1 C2 -160.59(19) . . . . ?
C7 N4 C6 C5 -116.6(2) . . . . ?
N1 C1 C12 N6 162.22(19) . . . . ?
N1 C2 C3 N2 30.3(3) . . . . ?
N1 C2 C3 C4 -146.1(3) . . . . ?
N3 N2 C3 C2 -177.4(2) . . . . ?
N3 N2 C3 C4 -0.1(3) . . . . ?
N2 N3 C5 C4 -0.1(3) . . . . ?
N2 N3 C5 C6 179.8(2) . . . . ?
C8 N5 C9 C10 73.8(3) . . . . ?
C11 N6 C12 C1 -105.4(2) . . . . ?
C6 N4 C7 C8 78.8(2) . . . . ?
C3 C4 C5 N3 0.1(3) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C5 N3 N2 Cu1 -175.18(17) . . . . ?
C5 N3 N2 C3 0.1(3) . . . . ?
C5 C4 C3 C2 176.4(3) . . . . ?
C5 C4 C3 N2 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2prime_hexa
_database_code_depnum_ccdc_archive 'CCDC 1953930'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C24 H46 Cu2 N12, 1.56(Cl), 2.37(H2 O), 0.44(Br)'
_chemical_formula_sum            'C24 H50.74 Br0.44 Cl1.56 Cu2 N12 O2.37'
_chemical_formula_weight         762.74
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   16.7810(5)
_cell_length_b                   9.13400(10)
_cell_length_c                   21.3720(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.9810(10)
_cell_angle_gamma                90
_cell_volume                     3258.02(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_ave  0.3769
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.3699
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1590
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4978
_reflns_number_total             7452
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7452
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B} of O2, {H3A,H3B} of O3, All C(H,H) groups, All
  C(H,H,H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  {H1C,H1D} of O1
2. Restrained distances
 H2A-Cl2_$3
 2.75 with sigma of 0.02
 H3A-Br2_$2
 2.53 with sigma of 0.01
 H3B-Br2_$1
 2.42 with sigma of 0.01
 H2B-O3
 2.14 with sigma of 0.02
 O3-H3B = O3-H3A
 0.85 with sigma of 0.01
 H3B-H3A
 1.34 with sigma of 0.04
 N12-C22B \\sim N12-C22A
 with sigma of 0.02
 C9A-C10 \\sim C9B-C10 \\sim C9A-C8A \\sim C9B-C8B
 with sigma of 0.02
 N12-C22A \\sim N11-C20B
 with sigma of 0.02
 C21B-C20B \\sim C21A-C20B \\sim C22B-C21B \\sim C22A-C21A
 with sigma of 0.02
3. Rigid bond restraints
 C22B, C21A, C21B, C20B
 with sigma for 1-2 distances of 0.025 and sigma for 1-3 distances of 0.05
4. Uiso/Uaniso restraints and constraints
Uanis(C22B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20B) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21B) = Uanis(C21A)
Uanis(C22A) = Uanis(C22B)
5. Others
 Sof(H5B)=Sof(H10C)=Sof(H10D)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(C9B)=Sof(H9BA)=
 Sof(H9BB)=1-FVAR(1)
 Sof(H5A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H10A)=
 Sof(H10B)=FVAR(1)
 Sof(Br1)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(Br2)=1-FVAR(3)
 Sof(Cl2)=FVAR(3)
 Sof(H12A)=Sof(C20B)=Sof(H20A)=Sof(H20B)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(4)
 Sof(H12)=Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(C22B)=Sof(H22C)=Sof(H22D)=
 Sof(C20A)=Sof(H20C)=Sof(H20D)=FVAR(4)
 Sof(O3)=Sof(H3A)=Sof(H3B)=FVAR(5)
 Sof(O2)=Sof(H2A)=Sof(H2B)=FVAR(6)
 Fixed X: H3B(0.284169) H2A(0.29831) H2B(0.30458)
 Fixed Y: H3B(0.577129) H2A(0.26912) H2B(0.4158)
 Fixed Z: H3B(-0.020881) H2A(0.05547) H2B(0.05415)
6.a Free rotating group:
 O1(H1C,H1D)
6.b Ternary CH refined with riding coordinates:
 N10(H10), N4(H4), N1(H1), N7(H7), N6(H6), N5(H5A), N5(H5B), N11(H11),
 N12(H12A), N12(H12)
6.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B), C23(H23A,H23B), C5(H5C,H5D), C19(H19A,H19B),
 C6(H6A,H6B), C13(H13A,H13B), C1(H1A,H1B), C11(H11A,H11B), C18(H18A,H18B),
 C12(H12B,H12C), C24(H24A,H24B), C8A(H8AA,H8AB), C9A(H9AA,H9AB), C10(H10A,H10B),
  C10(H10C,H10D), C8B(H8BA,H8BB), C9B(H9BA,H9BB), C20B(H20A,H20B), C22A(H22A,
 H22B), C21B(H21A,H21B), C21A(H21C,H21D), C22B(H22C,H22D), C20A(H20C,H20D)
6.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.36168(2) 0.18602(4) 0.65437(2) 0.03824(13) Uani 1 1 d . . . . .
Cu2 Cu 0.42380(2) 0.07533(4) 0.82973(2) 0.04162(14) Uani 1 1 d . . . . .
Cl1 Cl 0.6085(5) 0.3275(8) 0.5482(5) 0.0665(18) Uani 0.762(3) 1 d . . P A 1
Cl2 Cl 0.6556(4) 0.0225(8) 0.9677(4) 0.092(3) Uani 0.801(4) 1 d D . P B 1
N3 N 0.32190(15) 0.2477(2) 0.73154(11) 0.0362(6) Uani 1 1 d . . . . .
N8 N 0.46200(15) 0.0109(2) 0.75204(12) 0.0376(6) Uani 1 1 d . . . . .
N9 N 0.44142(15) 0.0509(2) 0.69176(12) 0.0377(6) Uani 1 1 d . . . . .
N10 N 0.39939(18) 0.1012(3) 0.57196(13) 0.0479(7) Uani 1 1 d . . . . .
H10 H 0.413318 0.183855 0.545966 0.058 Uiso 1 1 calc R . . . .
N2 N 0.34479(15) 0.2121(3) 0.79229(11) 0.0374(6) Uani 1 1 d . . . . .
C4 C 0.26416(19) 0.3480(3) 0.73065(15) 0.0404(7) Uani 1 1 d . . . . .
N4 N 0.28013(17) 0.3474(3) 0.61815(12) 0.0445(6) Uani 1 1 d . . . . .
H4 H 0.245725 0.304086 0.583107 0.053 Uiso 1 1 calc R . . . .
N1 N 0.39032(19) 0.1710(3) 0.91169(13) 0.0531(7) Uani 1 1 d . . . . .
H1 H 0.379241 0.091491 0.940329 0.064 Uiso 1 1 calc R . . . .
N7 N 0.49958(17) -0.0930(3) 0.86543(13) 0.0477(7) Uani 1 1 d . . . . .
H7 H 0.534155 -0.053962 0.901352 0.057 Uiso 1 1 calc R . . . .
C14 C 0.52005(18) -0.0893(3) 0.75318(16) 0.0425(8) Uani 1 1 d . . . . .
C16 C 0.48644(19) -0.0248(3) 0.65481(15) 0.0406(7) Uani 1 1 d . . . . .
C2 C 0.3014(2) 0.2899(3) 0.82902(15) 0.0444(8) Uani 1 1 d . . . . .
N6 N 0.53700(19) 0.2678(3) 0.85570(14) 0.0560(8) Uani 1 1 d . . . . .
H6 H 0.579505 0.216283 0.881895 0.067 Uiso 1 1 calc R . . . .
C7 C 0.3934(2) 0.5194(3) 0.63933(17) 0.0517(9) Uani 1 1 d . . . . .
H7A H 0.419294 0.602687 0.621833 0.062 Uiso 1 1 calc R . . . .
H7B H 0.372529 0.551112 0.677762 0.062 Uiso 1 1 calc R . . . .
C17 C 0.4739(2) 0.0100(4) 0.58691(15) 0.0522(9) Uani 1 1 d . . . . .
H17A H 0.468967 -0.080212 0.562858 0.063 Uiso 1 1 calc R . . . .
H17B H 0.519969 0.063069 0.574806 0.063 Uiso 1 1 calc R . . . .
C15 C 0.5369(2) -0.1164(3) 0.69205(18) 0.0508(9) Uani 1 1 d . . . . .
H15 H 0.574125 -0.182128 0.678950 0.061 Uiso 1 1 calc R . . . .
C23 C 0.3853(2) -0.2608(4) 0.84254(19) 0.0612(10) Uani 1 1 d . . . . .
H23A H 0.406089 -0.285152 0.803158 0.073 Uiso 1 1 calc R . . . .
H23B H 0.360465 -0.347965 0.857758 0.073 Uiso 1 1 calc R . . . .
N5 N 0.45201(18) 0.4042(3) 0.65393(16) 0.0565(8) Uani 1 1 d . . . . .
H5A H 0.492569 0.396915 0.624231 0.068 Uiso 0.614(9) 1 calc R . P C 1
H5B H 0.473788 0.392292 0.613428 0.068 Uiso 0.386(9) 1 calc R . P C 2
N11 N 0.2591(2) -0.0183(3) 0.62669(15) 0.0589(8) Uani 1 1 d D . . . .
H11 H 0.207369 0.023277 0.610061 0.071 Uiso 1 1 calc R . . D .
C5 C 0.2280(2) 0.3946(4) 0.66665(17) 0.0507(9) Uani 1 1 d . . . . .
H5C H 0.175273 0.351381 0.657790 0.061 Uiso 1 1 calc R . . . .
H5D H 0.222141 0.500284 0.665481 0.061 Uiso 1 1 calc R . . . .
C19 C 0.2967(2) -0.0903(4) 0.57730(18) 0.0587(10) Uani 1 1 d . . . . .
H19A H 0.257066 -0.147509 0.551627 0.070 Uiso 1 1 calc R . . . .
H19B H 0.337770 -0.156597 0.595768 0.070 Uiso 1 1 calc R . . . .
N12 N 0.3248(2) -0.1448(3) 0.83156(17) 0.0685(9) Uani 1 1 d D . . . .
H12A H 0.305180 -0.134699 0.872959 0.082 Uiso 0.479(5) 1 calc R . P E 2
H12 H 0.283507 -0.138922 0.860693 0.082 Uiso 0.521(5) 1 calc R . P E 1
C6 C 0.3250(2) 0.4682(4) 0.59302(17) 0.0535(9) Uani 1 1 d . . . . .
H6A H 0.288892 0.549541 0.582496 0.064 Uiso 1 1 calc R . . . .
H6B H 0.345997 0.436341 0.554669 0.064 Uiso 1 1 calc R . . . .
C13 C 0.5520(2) -0.1411(4) 0.81705(18) 0.0545(9) Uani 1 1 d . . . . .
H13A H 0.605573 -0.102650 0.827536 0.065 Uiso 1 1 calc R . . . .
H13B H 0.555315 -0.247149 0.817060 0.065 Uiso 1 1 calc R . . . .
C3 C 0.2489(2) 0.3789(4) 0.79187(17) 0.0497(8) Uani 1 1 d . . . . .
H3 H 0.211704 0.444558 0.805018 0.060 Uiso 1 1 calc R . . . .
C1 C 0.3154(3) 0.2560(5) 0.89806(17) 0.0644(10) Uani 1 1 d . . . . .
H1A H 0.319243 0.346524 0.921928 0.077 Uiso 1 1 calc R . . . .
H1B H 0.270658 0.200189 0.910750 0.077 Uiso 1 1 calc R . . . .
C11 C 0.4951(3) 0.3570(4) 0.89961(19) 0.0677(11) Uani 1 1 d . . . . .
H11A H 0.454607 0.416944 0.876182 0.081 Uiso 1 1 calc R . . . .
H11B H 0.532937 0.421415 0.923366 0.081 Uiso 1 1 calc R . . . .
C18 C 0.3340(2) 0.0202(4) 0.53638(16) 0.0573(10) Uani 1 1 d . . . . .
H18A H 0.354513 -0.030046 0.501448 0.069 Uiso 1 1 calc R . . . .
H18B H 0.293204 0.088715 0.519268 0.069 Uiso 1 1 calc R . . . .
C12 C 0.4566(3) 0.2592(5) 0.94345(18) 0.0706(12) Uani 1 1 d . . . . .
H12B H 0.496857 0.193704 0.963785 0.085 Uiso 1 1 calc R . . . .
H12C H 0.436117 0.318295 0.975895 0.085 Uiso 1 1 calc R . . . .
O1 O 0.4357(2) 0.3213(3) 0.46709(19) 0.0893(10) Uani 1 1 d . . . . .
H1C H 0.418016 0.408142 0.462264 0.134 Uiso 1 1 d G . . . .
H1D H 0.481829 0.331220 0.487060 0.134 Uiso 1 1 d G . . . .
C24 C 0.4517(2) -0.2148(4) 0.88869(18) 0.0588(10) Uani 1 1 d . . . . .
H24A H 0.486574 -0.297855 0.898995 0.071 Uiso 1 1 calc R . . . .
H24B H 0.430106 -0.183860 0.926952 0.071 Uiso 1 1 calc R . . . .
C8A C 0.4881(4) 0.4363(7) 0.7258(4) 0.0501(19) Uani 0.614(9) 1 d D . P C 1
H8AA H 0.504591 0.537928 0.730075 0.060 Uiso 0.614(9) 1 calc R . P C 1
H8AB H 0.447305 0.418690 0.753863 0.060 Uiso 0.614(9) 1 calc R . P C 1
C9A C 0.5587(4) 0.3382(6) 0.7431(3) 0.054(2) Uani 0.614(9) 1 d D . P C 1
H9AA H 0.545338 0.237417 0.732216 0.064 Uiso 0.614(9) 1 calc R . P C 1
H9AB H 0.603857 0.367748 0.721165 0.064 Uiso 0.614(9) 1 calc R . P C 1
C10 C 0.5778(3) 0.3536(5) 0.8109(2) 0.0772(12) Uani 1 1 d D . . . .
H10A H 0.569936 0.455917 0.820865 0.093 Uiso 0.614(9) 1 calc R . P C 1
H10B H 0.634663 0.334153 0.819956 0.093 Uiso 0.614(9) 1 calc R . P C 1
H10C H 0.616349 0.295042 0.791141 0.093 Uiso 0.386(9) 1 calc R . P C 2
H10D H 0.604523 0.438417 0.830787 0.093 Uiso 0.386(9) 1 calc R . P C 2
C8B C 0.5190(7) 0.4241(12) 0.6928(6) 0.057(3) Uani 0.386(9) 1 d D . P C 2
H8BA H 0.539083 0.522487 0.687781 0.068 Uiso 0.386(9) 1 calc R . P C 2
H8BB H 0.559758 0.355541 0.682344 0.068 Uiso 0.386(9) 1 calc R . P C 2
C9B C 0.5022(7) 0.4009(14) 0.7609(5) 0.059(3) Uani 0.386(9) 1 d D . P C 2
H9BA H 0.461258 0.325956 0.761365 0.070 Uiso 0.386(9) 1 calc R . P C 2
H9BB H 0.479890 0.490864 0.775710 0.070 Uiso 0.386(9) 1 calc R . P C 2
C20B C 0.2068(5) -0.1054(11) 0.6654(5) 0.060(3) Uani 0.479(5) 1 d D U P E 2
H20A H 0.182687 -0.189976 0.643428 0.072 Uiso 0.479(5) 1 calc R . P E 2
H20B H 0.166278 -0.046830 0.682887 0.072 Uiso 0.479(5) 1 calc R . P E 2
C22A C 0.2501(5) -0.1627(10) 0.7897(4) 0.0763(19) Uani 0.479(5) 1 d D . P E 2
H22A H 0.211647 -0.086900 0.796934 0.092 Uiso 0.479(5) 1 calc R . P E 2
H22B H 0.226161 -0.257809 0.795248 0.092 Uiso 0.479(5) 1 calc R . P E 2
C21B C 0.2279(4) -0.0880(6) 0.7371(4) 0.0526(13) Uani 0.521(5) 1 d D U P E 1
H21A H 0.175422 -0.120884 0.746252 0.063 Uiso 0.521(5) 1 calc R . P E 1
H21B H 0.236593 0.014492 0.747680 0.063 Uiso 0.521(5) 1 calc R . P E 1
Br1 Br 0.6059(7) 0.3251(10) 0.5405(7) 0.0628(19) Uani 0.238(3) 1 d . . P A 2
Br2 Br 0.6529(4) 0.0381(12) 0.9638(6) 0.0602(16) Uani 0.199(4) 1 d D . P B 2
C21A C 0.2822(4) -0.1466(8) 0.7165(4) 0.0526(13) Uani 0.479(5) 1 d D U P E 2
H21C H 0.322726 -0.070799 0.716956 0.063 Uiso 0.479(5) 1 calc R . P E 2
H21D H 0.305878 -0.238177 0.704757 0.063 Uiso 0.479(5) 1 calc R . P E 2
C22B C 0.2970(5) -0.1895(9) 0.7613(4) 0.0763(19) Uani 0.521(5) 1 d D U P E 1
H22C H 0.341115 -0.179171 0.735703 0.092 Uiso 0.521(5) 1 calc R . P E 1
H22D H 0.279352 -0.290672 0.759439 0.092 Uiso 0.521(5) 1 calc R . P E 1
O3 O 0.3321(3) 0.6057(7) -0.0049(3) 0.124(3) Uani 0.625(9) 1 d D . P . .
H3A H 0.328(4) 0.6995(16) -0.003(3) 0.148 Uiso 0.625(9) 1 d DR . P . .
H3B H 0.284169 0.577129 -0.020881 0.148 Uiso 0.625(9) 1 d DR . P . .
O2 O 0.3215(5) 0.3423(7) 0.0758(3) 0.157(4) Uani 0.749(10) 1 d . . P . .
H2A H 0.298310 0.269120 0.055470 0.189 Uiso 0.749(10) 1 d DR . P . .
H2B H 0.304580 0.415800 0.054150 0.189 Uiso 0.749(10) 1 d DR . P . .
C20A C 0.2482(11) -0.1273(16) 0.6780(7) 0.127(5) Uani 0.521(5) 1 d . U P E 1
H20C H 0.207548 -0.195851 0.660728 0.153 Uiso 0.521(5) 1 calc R . P E 1
H20D H 0.297872 -0.182141 0.684862 0.153 Uiso 0.521(5) 1 calc R . P E 1


_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 N3 1.927(2) . ?
Cu1 N9 1.931(2) . ?
Cu1 N10 2.082(3) . ?
Cu1 N4 2.103(2) . ?
Cu1 N5 2.504(3) . ?
Cu1 N11 2.566(3) . ?
Cu2 N8 1.933(2) . ?
Cu2 N2 1.934(2) . ?
Cu2 N1 2.086(3) . ?
Cu2 N7 2.088(3) . ?
Cu2 N6 2.605(3) . ?
Cu2 N12 2.611(3) . ?
N3 N2 1.354(3) . ?
N3 C4 1.333(4) . ?
N8 N9 1.349(3) . ?
N8 C14 1.335(4) . ?
N9 C16 1.340(4) . ?
N10 H10 0.9800 . ?
N10 C17 1.509(4) . ?
N10 C18 1.468(4) . ?
N2 C2 1.331(4) . ?
C4 C5 1.499(5) . ?
C4 C3 1.388(5) . ?
N4 H4 0.9800 . ?
N4 C5 1.488(4) . ?
N4 C6 1.469(4) . ?
N1 H1 0.9800 . ?
N1 C1 1.480(5) . ?
N1 C12 1.480(5) . ?
N7 H7 0.9800 . ?
N7 C13 1.491(5) . ?
N7 C24 1.488(4) . ?
C14 C15 1.388(5) . ?
C14 C13 1.491(5) . ?
C16 C17 1.479(4) . ?
C16 C15 1.382(5) . ?
C2 C3 1.386(5) . ?
C2 C1 1.502(5) . ?
N6 H6 0.9800 . ?
N6 C11 1.475(5) . ?
N6 C10 1.461(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N5 1.452(4) . ?
C7 C6 1.510(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 N12 1.469(5) . ?
C23 C24 1.470(5) . ?
N5 H5A 0.9800 . ?
N5 H5B 0.9800 . ?
N5 C8A 1.618(8) . ?
N5 C8B 1.339(10) . ?
N11 H11 0.9800 . ?
N11 C19 1.443(5) . ?
N11 C20B 1.496(9) . ?
N11 C20A 1.507(15) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.513(5) . ?
N12 H12A 0.9800 . ?
N12 H12 0.9800 . ?
N12 C22A 1.471(8) . ?
N12 C22B 1.578(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.489(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
O1 H1C 0.8496 . ?
O1 H1D 0.8494 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.500(8) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10 1.459(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C9B 1.630(10) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C9B 1.525(12) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C20B C21A 1.627(10) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C21A 1.713(11) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.532(9) . ?
C21B C20A 1.390(16) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
O3 H3A 0.862(10) . ?
O3 H3B 0.880(6) . ?
O2 H2A 0.867(7) . ?
O2 H2B 0.847(6) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?

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
N3 Cu1 N9 96.86(10) . . ?
N3 Cu1 N10 174.75(10) . . ?
N3 Cu1 N4 80.80(10) . . ?
N3 Cu1 N5 91.98(11) . . ?
N3 Cu1 N11 97.24(10) . . ?
N9 Cu1 N10 81.58(10) . . ?
N9 Cu1 N4 175.11(10) . . ?
N9 Cu1 N5 96.69(10) . . ?
N9 Cu1 N11 92.85(10) . . ?
N10 Cu1 N4 101.12(10) . . ?
N10 Cu1 N5 93.18(11) . . ?
N10 Cu1 N11 77.87(10) . . ?
N4 Cu1 N5 79.16(10) . . ?
N4 Cu1 N11 91.70(10) . . ?
N5 Cu1 N11 165.85(10) . . ?
N8 Cu2 N2 96.65(10) . . ?
N8 Cu2 N1 172.40(11) . . ?
N8 Cu2 N7 81.13(10) . . ?
N8 Cu2 N6 95.10(10) . . ?
N8 Cu2 N12 92.68(11) . . ?
N2 Cu2 N1 81.01(10) . . ?
N2 Cu2 N7 172.84(11) . . ?
N2 Cu2 N6 96.05(10) . . ?
N2 Cu2 N12 95.38(10) . . ?
N1 Cu2 N7 102.05(11) . . ?
N1 Cu2 N6 78.03(11) . . ?
N1 Cu2 N12 94.73(12) . . ?
N7 Cu2 N6 90.93(10) . . ?
N7 Cu2 N12 77.98(11) . . ?
N6 Cu2 N12 165.33(10) . . ?
N2 N3 Cu1 131.42(18) . . ?
C4 N3 Cu1 120.3(2) . . ?
C4 N3 N2 108.2(2) . . ?
N9 N8 Cu2 131.54(18) . . ?
C14 N8 Cu2 120.0(2) . . ?
C14 N8 N9 108.5(2) . . ?
N8 N9 Cu1 131.73(19) . . ?
C16 N9 Cu1 119.6(2) . . ?
C16 N9 N8 108.6(2) . . ?
Cu1 N10 H10 107.7 . . ?
C17 N10 Cu1 110.15(19) . . ?
C17 N10 H10 107.7 . . ?
C18 N10 Cu1 110.4(2) . . ?
C18 N10 H10 107.7 . . ?
C18 N10 C17 113.0(3) . . ?
N3 N2 Cu2 131.71(19) . . ?
C2 N2 Cu2 119.7(2) . . ?
C2 N2 N3 108.6(2) . . ?
N3 C4 C5 115.6(3) . . ?
N3 C4 C3 109.4(3) . . ?
C3 C4 C5 134.9(3) . . ?
Cu1 N4 H4 107.9 . . ?
C5 N4 Cu1 110.73(19) . . ?
C5 N4 H4 107.9 . . ?
C6 N4 Cu1 108.8(2) . . ?
C6 N4 H4 107.9 . . ?
C6 N4 C5 113.4(3) . . ?
Cu2 N1 H1 107.4 . . ?
C1 N1 Cu2 110.6(2) . . ?
C1 N1 H1 107.4 . . ?
C12 N1 Cu2 111.0(2) . . ?
C12 N1 H1 107.4 . . ?
C12 N1 C1 112.8(3) . . ?
Cu2 N7 H7 107.9 . . ?
C13 N7 Cu2 110.14(19) . . ?
C13 N7 H7 107.9 . . ?
C24 N7 Cu2 110.0(2) . . ?
C24 N7 H7 107.9 . . ?
C24 N7 C13 112.9(3) . . ?
N8 C14 C15 109.0(3) . . ?
N8 C14 C13 115.2(3) . . ?
C15 C14 C13 135.8(3) . . ?
N9 C16 C17 115.9(3) . . ?
N9 C16 C15 108.8(3) . . ?
C15 C16 C17 135.3(3) . . ?
N2 C2 C3 109.2(3) . . ?
N2 C2 C1 115.4(3) . . ?
C3 C2 C1 135.2(3) . . ?
Cu2 N6 H6 105.6 . . ?
C11 N6 Cu2 97.0(2) . . ?
C11 N6 H6 105.6 . . ?
C10 N6 Cu2 127.1(2) . . ?
C10 N6 H6 105.6 . . ?
C10 N6 C11 114.0(3) . . ?
H7A C7 H7B 108.0 . . ?
N5 C7 H7A 109.3 . . ?
N5 C7 H7B 109.3 . . ?
N5 C7 C6 111.6(3) . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
N10 C17 H17A 109.5 . . ?
N10 C17 H17B 109.5 . . ?
C16 C17 N10 110.9(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C14 C15 H15 127.4 . . ?
C16 C15 C14 105.1(3) . . ?
C16 C15 H15 127.4 . . ?
H23A C23 H23B 108.0 . . ?
N12 C23 H23A 109.4 . . ?
N12 C23 H23B 109.4 . . ?
N12 C23 C24 111.3(3) . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
Cu1 N5 H5A 114.2 . . ?
Cu1 N5 H5B 101.4 . . ?
C7 N5 Cu1 100.4(2) . . ?
C7 N5 H5A 114.2 . . ?
C7 N5 H5B 101.4 . . ?
C7 N5 C8A 104.5(3) . . ?
C8A N5 Cu1 107.9(3) . . ?
C8A N5 H5A 114.2 . . ?
C8B N5 Cu1 125.1(5) . . ?
C8B N5 C7 122.7(5) . . ?
C8B N5 H5B 101.4 . . ?
Cu1 N11 H11 110.5 . . ?
C19 N11 Cu1 99.6(2) . . ?
C19 N11 H11 110.5 . . ?
C19 N11 C20B 119.2(5) . . ?
C19 N11 C20A 109.1(7) . . ?
C20B N11 Cu1 132.7(4) . . ?
C20A N11 Cu1 116.3(7) . . ?
C20A N11 H11 110.5 . . ?
C4 C5 H5C 109.7 . . ?
C4 C5 H5D 109.7 . . ?
N4 C5 C4 110.0(3) . . ?
N4 C5 H5C 109.7 . . ?
N4 C5 H5D 109.7 . . ?
H5C C5 H5D 108.2 . . ?
N11 C19 H19A 109.5 . . ?
N11 C19 H19B 109.5 . . ?
N11 C19 C18 110.9(3) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
Cu2 N12 H12A 102.4 . . ?
Cu2 N12 H12 117.4 . . ?
C23 N12 Cu2 97.3(2) . . ?
C23 N12 H12A 102.4 . . ?
C23 N12 H12 117.4 . . ?
C23 N12 C22A 123.2(5) . . ?
C23 N12 C22B 95.5(4) . . ?
C22A N12 Cu2 125.4(4) . . ?
C22A N12 H12A 102.4 . . ?
C22B N12 Cu2 108.1(4) . . ?
C22B N12 H12 117.4 . . ?
N4 C6 C7 112.1(3) . . ?
N4 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N7 C13 H13A 109.4 . . ?
N7 C13 H13B 109.4 . . ?
C14 C13 N7 111.1(3) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C4 C3 H3 127.7 . . ?
C2 C3 C4 104.6(3) . . ?
C2 C3 H3 127.7 . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N6 C11 H11A 109.8 . . ?
N6 C11 H11B 109.7 . . ?
N6 C11 C12 109.6(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N10 C18 C19 111.6(3) . . ?
N10 C18 H18A 109.3 . . ?
N10 C18 H18B 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
N1 C12 C11 113.1(3) . . ?
N1 C12 H12B 109.0 . . ?
N1 C12 H12C 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 H12C 109.0 . . ?
H12B C12 H12C 107.8 . . ?
H1C O1 H1D 104.4 . . ?
N7 C24 H24A 109.0 . . ?
N7 C24 H24B 109.0 . . ?
C23 C24 N7 112.8(3) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
N5 C8A H8AA 109.8 . . ?
N5 C8A H8AB 109.8 . . ?
H8AA C8A H8AB 108.2 . . ?
C9A C8A N5 109.5(5) . . ?
C9A C8A H8AA 109.8 . . ?
C9A C8A H8AB 109.8 . . ?
C8A C9A H9AA 110.6 . . ?
C8A C9A H9AB 110.6 . . ?
H9AA C9A H9AB 108.7 . . ?
C10 C9A C8A 105.9(5) . . ?
C10 C9A H9AA 110.6 . . ?
C10 C9A H9AB 110.6 . . ?
N6 C10 H10A 106.8 . . ?
N6 C10 H10B 106.8 . . ?
N6 C10 H10C 111.6 . . ?
N6 C10 H10D 111.6 . . ?
N6 C10 C9B 100.7(5) . . ?
C9A C10 N6 122.0(4) . . ?
C9A C10 H10A 106.8 . . ?
C9A C10 H10B 106.8 . . ?
H10A C10 H10B 106.7 . . ?
H10C C10 H10D 109.4 . . ?
C9B C10 H10C 111.6 . . ?
C9B C10 H10D 111.6 . . ?
N5 C8B H8BA 109.6 . . ?
N5 C8B H8BB 109.6 . . ?
N5 C8B C9B 110.2(9) . . ?
H8BA C8B H8BB 108.1 . . ?
C9B C8B H8BA 109.6 . . ?
C9B C8B H8BB 109.6 . . ?
C10 C9B H9BA 108.1 . . ?
C10 C9B H9BB 108.1 . . ?
C8B C9B C10 117.0(8) . . ?
C8B C9B H9BA 108.1 . . ?
C8B C9B H9BB 108.1 . . ?
H9BA C9B H9BB 107.3 . . ?
N11 C20B H20A 113.3 . . ?
N11 C20B H20B 113.3 . . ?
N11 C20B C21A 91.9(6) . . ?
H20A C20B H20B 110.6 . . ?
C21A C20B H20A 113.3 . . ?
C21A C20B H20B 113.3 . . ?
N12 C22A H22A 111.3 . . ?
N12 C22A H22B 111.3 . . ?
N12 C22A C21A 102.6(6) . . ?
H22A C22A H22B 109.2 . . ?
C21A C22A H22A 111.3 . . ?
C21A C22A H22B 111.3 . . ?
H21A C21B H21B 111.7 . . ?
C22B C21B H21A 114.6 . . ?
C22B C21B H21B 114.6 . . ?
C20A C21B H21A 114.6 . . ?
C20A C21B H21B 114.6 . . ?
C20A C21B C22B 84.4(8) . . ?
C20B C21A C22A 109.7(6) . . ?
C20B C21A H21C 109.7 . . ?
C20B C21A H21D 109.7 . . ?
C22A C21A H21C 109.7 . . ?
C22A C21A H21D 109.7 . . ?
H21C C21A H21D 108.2 . . ?
N12 C22B H22C 110.2 . . ?
N12 C22B H22D 110.2 . . ?
C21B C22B N12 107.6(6) . . ?
C21B C22B H22C 110.2 . . ?
C21B C22B H22D 110.2 . . ?
H22C C22B H22D 108.5 . . ?
H3A O3 H3B 104(3) . . ?
H2A O2 H2B 103.3(7) . . ?
N11 C20A H20C 106.5 . . ?
N11 C20A H20D 106.5 . . ?
C21B C20A N11 123.4(11) . . ?
C21B C20A H20C 106.5 . . ?
C21B C20A H20D 106.5 . . ?
H20C C20A H20D 106.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N10 H10 O1 0.98 2.17 3.118(4) 163.5 . yes
O1 H1D Cl1 0.85 2.38 3.220(10) 172.4 . yes
O1 H1D Br1 0.85 2.27 3.113(13) 172.4 . yes
O3 H3B Cl2 0.880(6) 2.330(6) 3.181(8) 162.7(5) 4_564 yes
O2 H2A Cl2 0.867(7) 2.832(6) 3.492(9) 134.1(5) 3_656 yes
O2 H2B O3 0.847(6) 2.221(7) 2.976(9) 148.3(5) . yes

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 N3 N2 Cu2 -3.9(4) . . . . ?
Cu1 N3 N2 C2 176.7(2) . . . . ?
Cu1 N3 C4 C5 6.3(4) . . . . ?
Cu1 N3 C4 C3 -177.1(2) . . . . ?
Cu1 N9 C16 C17 3.7(4) . . . . ?
Cu1 N9 C16 C15 -178.2(2) . . . . ?
Cu1 N10 C17 C16 14.8(3) . . . . ?
Cu1 N10 C18 C19 -50.9(3) . . . . ?
Cu1 N4 C5 C4 16.7(3) . . . . ?
Cu1 N4 C6 C7 -49.7(3) . . . . ?
Cu1 N5 C8A C9A 82.6(5) . . . . ?
Cu1 N5 C8B C9B -50.8(11) . . . . ?
Cu1 N11 C19 C18 -38.7(3) . . . . ?
Cu1 N11 C20B C21A -50.7(8) . . . . ?
Cu1 N11 C20A C21B 55.9(16) . . . . ?
Cu2 N8 N9 Cu1 -2.5(4) . . . . ?
Cu2 N8 N9 C16 179.1(2) . . . . ?
Cu2 N8 C14 C15 -179.8(2) . . . . ?
Cu2 N8 C14 C13 -1.3(4) . . . . ?
Cu2 N2 C2 C3 -179.6(2) . . . . ?
Cu2 N2 C2 C1 -3.4(4) . . . . ?
Cu2 N1 C1 C2 -18.9(4) . . . . ?
Cu2 N1 C12 C11 46.7(4) . . . . ?
Cu2 N7 C13 C14 -16.7(3) . . . . ?
Cu2 N7 C24 C23 49.9(4) . . . . ?
Cu2 N6 C11 C12 44.6(3) . . . . ?
Cu2 N6 C10 C9A -0.7(6) . . . . ?
Cu2 N6 C10 C9B 42.9(6) . . . . ?
Cu2 N12 C22A C21A 54.1(7) . . . . ?
Cu2 N12 C22B C21B -83.4(6) . . . . ?
N3 N2 C2 C3 -0.1(4) . . . . ?
N3 N2 C2 C1 176.0(3) . . . . ?
N3 C4 C5 N4 -15.4(4) . . . . ?
N3 C4 C3 C2 -0.1(4) . . . . ?
N8 N9 C16 C17 -177.7(3) . . . . ?
N8 N9 C16 C15 0.4(3) . . . . ?
N8 C14 C15 C16 1.0(4) . . . . ?
N8 C14 C13 N7 12.4(4) . . . . ?
N9 N8 C14 C15 -0.8(3) . . . . ?
N9 N8 C14 C13 177.8(3) . . . . ?
N9 C16 C17 N10 -12.5(4) . . . . ?
N9 C16 C15 C14 -0.8(4) . . . . ?
N2 N3 C4 C5 -176.7(3) . . . . ?
N2 N3 C4 C3 0.0(3) . . . . ?
N2 C2 C3 C4 0.1(4) . . . . ?
N2 C2 C1 N1 15.2(5) . . . . ?
C4 N3 N2 Cu2 179.5(2) . . . . ?
C4 N3 N2 C2 0.1(3) . . . . ?
C14 N8 N9 Cu1 178.6(2) . . . . ?
C14 N8 N9 C16 0.2(3) . . . . ?
N6 C11 C12 N1 -67.0(4) . . . . ?
N6 C10 C9B C8B -150.3(9) . . . . ?
C7 N5 C8A C9A -171.2(5) . . . . ?
C7 N5 C8B C9B 84.9(9) . . . . ?
C17 N10 C18 C19 72.9(4) . . . . ?
C17 C16 C15 C14 176.7(4) . . . . ?
C15 C14 C13 N7 -169.7(3) . . . . ?
C15 C16 C17 N10 170.1(4) . . . . ?
C23 N12 C22A C21A -76.6(6) . . . . ?
C23 N12 C22B C21B 177.1(6) . . . . ?
N5 C7 C6 N4 62.3(4) . . . . ?
N5 C8A C9A C10 -169.5(4) . . . . ?
N5 C8B C9B C10 155.4(8) . . . . ?
N11 C19 C18 N10 64.1(4) . . . . ?
N11 C20B C21A C22A 147.9(6) . . . . ?
C5 C4 C3 C2 175.7(4) . . . . ?
C5 N4 C6 C7 74.0(4) . . . . ?
C19 N11 C20B C21A 90.0(6) . . . . ?
C19 N11 C20A C21B 167.4(12) . . . . ?
N12 C23 C24 N7 -66.3(4) . . . . ?
N12 C22A C21A C20B -159.9(6) . . . . ?
C6 N4 C5 C4 -106.0(3) . . . . ?
C6 C7 N5 Cu1 -37.1(3) . . . . ?
C6 C7 N5 C8A -148.8(4) . . . . ?
C6 C7 N5 C8B 178.5(7) . . . . ?
C13 N7 C24 C23 -73.6(4) . . . . ?
C13 C14 C15 C16 -177.1(4) . . . . ?
C3 C4 C5 N4 169.1(3) . . . . ?
C3 C2 C1 N1 -170.0(4) . . . . ?
C1 N1 C12 C11 -78.0(4) . . . . ?
C1 C2 C3 C4 -175.0(4) . . . . ?
C11 N6 C10 C9A -121.1(5) . . . . ?
C11 N6 C10 C9B -77.5(6) . . . . ?
C18 N10 C17 C16 -109.2(3) . . . . ?
C12 N1 C1 C2 106.0(4) . . . . ?
C24 N7 C13 C14 106.8(3) . . . . ?
C24 C23 N12 Cu2 41.2(3) . . . . ?
C24 C23 N12 C22A -177.3(5) . . . . ?
C24 C23 N12 C22B 150.3(5) . . . . ?
C8A C9A C10 N6 84.8(6) . . . . ?
C10 N6 C11 C12 -179.3(3) . . . . ?
C20B N11 C19 C18 169.5(4) . . . . ?
C22B C21B C20A N11 -131.9(14) . . . . ?
C20A N11 C19 C18 -160.9(8) . . . . ?
C20A C21B C22B N12 159.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_2prime_hexa         
;
PROBLEM: D-H Without Acceptor       O2       --H2A      .     Please Check 
RESPONSE: H2A has an acceptor listed in the hydrogen bond table. This H-bond is long
 and that is why and alert is triggered. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_4cu
_database_code_depnum_ccdc_archive 'CCDC 1953933'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C14 H28.07 Br0.27 Cl0.23 Cu2 N6 O1.07, 1.46(Cl O4)'
_chemical_formula_sum            'C14 H28.07 Br0.27 Cl1.69 Cu2 N6 O6.93'
_chemical_formula_weight         600.11
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   11.1587(5)
_cell_length_b                   22.0003(10)
_cell_length_c                   17.5957(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4319.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7431
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      3.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2446
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23582
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.525
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00    2.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -38.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00    7.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -77.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  3 omega   63.00  103.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590 -178.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   99.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   38.0000   90.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5551
_reflns_number_total             7246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+5.8122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(Cl3)=0.5*(1-FVAR(2))
 Sof(Br1)=0.5*FVAR(2)
 Sof(O3)=Sof(H3B)=1-FVAR(2)
 Sof(Cl2)=Sof(O21)=Sof(O23)=0.5*FVAR(3)
 Sof(O22)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N6(H6), N4(H4), N5(H5), N3(H3A)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C7(H7A,H7B), C5(H5A,H5B), C1(H1A,H1B),
 C14(H14A,H14B), C6(H6A,H6B), C11(H11A,H11B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
4.d Tetrahedral OH refined with riding coordinates:
 O3(H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.78671(3) 0.31819(2) 0.40844(2) 0.01542(8) Uani 1 1 d . . . . .
Cu2 Cu 0.15723(4) 0.250000 0.79829(2) 0.01362(10) Uani 1 2 d S T P . .
Cu1 Cu 0.37481(4) 0.250000 0.56607(2) 0.01771(11) Uani 1 2 d S T P . .
Br1 Br 0.1497(2) 0.250000 0.6332(2) 0.0178(12) Uani 0.543(4) 2 d S T P A 1
Cl3 Cl 0.1506(9) 0.250000 0.6337(7) 0.025(4) Uani 0.457(4) 2 d S T P A 2
Cl1 Cl 0.81077(8) 0.53882(3) 0.63747(4) 0.03162(18) Uani 1 1 d . . . . .
Cl2 Cl 1.07395(10) 0.250000 0.34582(5) 0.0270(3) Uani 0.929(3) 2 d S T P B 1
O21 O 1.1054(3) 0.250000 0.42451(15) 0.0262(7) Uani 0.929(3) 2 d S T P B 1
O11 O 0.8617(2) 0.57416(12) 0.57731(14) 0.0381(6) Uani 1 1 d . . . . .
O1 O 0.8474(3) 0.250000 0.46622(15) 0.0187(5) Uani 1 2 d S T P B .
N6 N 0.7658(2) 0.32475(10) 0.72480(12) 0.0159(4) Uani 1 1 d . . . . .
H6 H 0.802847 0.316926 0.774349 0.019 Uiso 1 1 calc R . . . .
N4 N 0.6798(2) 0.37660(10) 0.35073(13) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.704065 0.372044 0.297502 0.025 Uiso 1 1 calc R . . . .
N1 N 0.5508(2) 0.18592(10) 0.66858(11) 0.0152(4) Uani 1 1 d . . . . .
O22 O 1.0038(3) 0.30359(12) 0.32877(13) 0.0355(6) Uani 0.929(3) 1 d . . . B 1
O2 O 0.7109(3) 0.250000 0.35949(17) 0.0222(6) Uani 1 2 d S T P B .
N5 N 0.8939(2) 0.37939(10) 0.46019(12) 0.0193(5) Uani 1 1 d . . . . .
H5 H 0.969130 0.376210 0.431762 0.023 Uiso 1 1 calc R . . . .
N2 N 0.4549(2) 0.18616(10) 0.62142(12) 0.0175(4) Uani 1 1 d . . . . .
O14 O 0.7713(4) 0.57759(14) 0.69739(14) 0.0658(10) Uani 1 1 d . U . . .
O13 O 0.8961(3) 0.49433(12) 0.66317(18) 0.0544(8) Uani 1 1 d . . . . .
O12 O 0.7065(3) 0.50804(13) 0.60724(17) 0.0502(7) Uani 1 1 d . . . . .
C3 C 0.5005(3) 0.08922(13) 0.64597(14) 0.0198(5) Uani 1 1 d . . . . .
H3 H 0.499220 0.046963 0.646918 0.024 Uiso 1 1 calc R . . . .
N3 N 0.3141(2) 0.32291(12) 0.50352(12) 0.0217(5) Uani 1 1 d . . . . .
H3A H 0.229062 0.315430 0.493129 0.026 Uiso 1 1 calc R . . . .
C13 C 0.8230(3) 0.35200(13) 0.59092(14) 0.0186(5) Uani 1 1 d . . . . .
H13A H 0.777817 0.317652 0.571613 0.022 Uiso 1 1 calc R . . . .
H13B H 0.770725 0.387223 0.591425 0.022 Uiso 1 1 calc R . . . .
O23 O 1.1832(4) 0.250000 0.3018(2) 0.0515(13) Uani 0.929(3) 2 d S T P B 1
C12 C 0.9301(2) 0.36414(13) 0.53974(14) 0.0187(5) Uani 1 1 d . . . . .
H12A H 0.976382 0.397549 0.560568 0.022 Uiso 1 1 calc R . . . .
H12B H 0.981158 0.328441 0.538978 0.022 Uiso 1 1 calc R . . . .
C2 C 0.5791(2) 0.37163(12) 0.68334(14) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.5063(3) 0.34493(14) 0.43276(14) 0.0220(6) Uani 1 1 d . . . . .
H7A H 0.546891 0.309753 0.453813 0.026 Uiso 1 1 calc R . . . .
H7B H 0.522571 0.379621 0.465184 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3200(3) 0.37835(14) 0.55311(16) 0.0247(6) Uani 1 1 d . . . . .
H5A H 0.246049 0.382584 0.581607 0.030 Uiso 1 1 calc R . . . .
H5B H 0.330355 0.414371 0.522008 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6855(3) 0.37860(13) 0.73543(14) 0.0193(5) Uani 1 1 d . . . . .
H1A H 0.728536 0.415691 0.723383 0.023 Uiso 1 1 calc R . . . .
H1B H 0.658975 0.380883 0.787839 0.023 Uiso 1 1 calc R . . . .
C14 C 0.8664(2) 0.33852(12) 0.67118(14) 0.0172(5) Uani 1 1 d . . . . .
H14A H 0.920630 0.304098 0.669742 0.021 Uiso 1 1 calc R . . . .
H14B H 0.910735 0.373293 0.690064 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4244(2) 0.12827(13) 0.60701(14) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.3728(3) 0.33339(16) 0.42873(16) 0.0281(7) Uani 1 1 d . . . . .
H6A H 0.334876 0.367989 0.404465 0.034 Uiso 1 1 calc R . . . .
H6B H 0.358903 0.298174 0.396757 0.034 Uiso 1 1 calc R . . . .
C11 C 0.8642(3) 0.44541(13) 0.45527(16) 0.0274(6) Uani 1 1 d . . . . .
H11A H 0.935669 0.468970 0.466114 0.033 Uiso 1 1 calc R . . . .
H11B H 0.804871 0.455167 0.493663 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5514(3) 0.35735(14) 0.35215(14) 0.0227(6) Uani 1 1 d . . . . .
H8A H 0.542138 0.320847 0.321804 0.027 Uiso 1 1 calc R . . . .
H8B H 0.502658 0.388982 0.329349 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6884(3) 0.44301(13) 0.36568(16) 0.0258(6) Uani 1 1 d . . . . .
H9A H 0.641459 0.452854 0.410400 0.031 Uiso 1 1 calc R . . . .
H9B H 0.654645 0.465005 0.322981 0.031 Uiso 1 1 calc R . . . .
C10 C 0.8163(3) 0.46352(13) 0.37789(16) 0.0286(7) Uani 1 1 d . . . . .
H10A H 0.820231 0.507384 0.372861 0.034 Uiso 1 1 calc R . . . .
H10B H 0.866695 0.445896 0.338778 0.034 Uiso 1 1 calc R . . . .
O3 O 0.917(3) 0.3217(14) 0.2985(16) 0.026(7) Uani 0.071(3) 1 d . U . B 2
H3B H 0.881536 0.307456 0.261677 0.039 Uiso 0.071(3) 1 calc R . . B 2
H2 H 0.704(6) 0.250000 0.322(4) 0.05(2) Uiso 1 2 d S T P . .
H1 H 0.913(5) 0.250000 0.468(3) 0.035(16) Uiso 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu3 Cu3 3.0003(6) 8_565 ?
Cu3 O1 1.9345(18) . ?
Cu3 N4 2.026(2) . ?
Cu3 O2 1.9255(19) . ?
Cu3 N5 2.018(2) . ?
Cu3 O3 2.42(3) . ?
Cu2 Br1 2.906(4) . ?
Cu2 N6 2.083(2) 3_456 ?
Cu2 N6 2.083(2) 6_557 ?
Cu2 N1 1.934(2) 3_456 ?
Cu2 N1 1.934(2) 6_557 ?
Cu1 Br1 2.776(3) . ?
Cu1 Cl3 2.770(11) . ?
Cu1 N2 1.929(2) 8_565 ?
Cu1 N2 1.929(2) . ?
Cu1 N3 2.060(2) 8_565 ?
Cu1 N3 2.060(2) . ?
Cl1 O11 1.431(2) . ?
Cl1 O14 1.426(3) . ?
Cl1 O13 1.438(3) . ?
Cl1 O12 1.448(3) . ?
Cl2 O21 1.428(3) . ?
Cl2 O22 1.447(3) 8_565 ?
Cl2 O22 1.447(3) . ?
Cl2 O23 1.444(4) . ?
N6 C1 1.497(3) . ?
N6 C14 1.497(3) . ?
N4 C8 1.495(4) . ?
N4 C9 1.488(4) . ?
N1 N2 1.354(3) . ?
N1 C2 1.331(3) 8_565 ?
N5 C12 1.495(3) . ?
N5 C11 1.492(4) . ?
N2 C4 1.342(3) . ?
C3 C2 1.394(4) 8_565 ?
C3 C4 1.388(4) . ?
N3 C5 1.501(4) . ?
N3 C6 1.488(4) . ?
C13 C12 1.520(4) . ?
C13 C14 1.522(3) . ?
C2 C1 1.508(4) . ?
C7 C6 1.513(4) . ?
C7 C8 1.529(4) . ?
C5 C4 1.510(4) 8_565 ?
C11 C10 1.516(4) . ?
C9 C10 1.511(5) . ?

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 Cu3 Cu3 39.15(6) . 8_565 ?
O1 Cu3 N4 164.00(11) . . ?
O1 Cu3 N5 94.18(10) . . ?
O1 Cu3 O3 103.6(7) . . ?
N4 Cu3 Cu3 129.37(7) . 8_565 ?
N4 Cu3 O3 86.1(7) . . ?
O2 Cu3 Cu3 38.82(7) . 8_565 ?
O2 Cu3 O1 77.57(10) . . ?
O2 Cu3 N4 90.65(10) . . ?
O2 Cu3 N5 169.11(11) . . ?
O2 Cu3 O3 86.0(8) . . ?
N5 Cu3 Cu3 131.85(7) . 8_565 ?
N5 Cu3 N4 98.73(10) . . ?
N5 Cu3 O3 89.1(8) . . ?
N6 Cu2 Br1 79.73(7) 6_557 . ?
N6 Cu2 Br1 79.73(7) 3_456 . ?
N6 Cu2 N6 104.29(12) 6_557 3_456 ?
N1 Cu2 Br1 106.48(7) 6_557 . ?
N1 Cu2 Br1 106.48(7) 3_456 . ?
N1 Cu2 N6 172.74(9) 6_557 6_557 ?
N1 Cu2 N6 172.74(9) 3_456 3_456 ?
N1 Cu2 N6 80.83(9) 3_456 6_557 ?
N1 Cu2 N6 80.83(9) 6_557 3_456 ?
N1 Cu2 N1 93.62(13) 6_557 3_456 ?
N2 Cu1 Br1 101.79(9) 8_565 . ?
N2 Cu1 Br1 101.80(9) . . ?
N2 Cu1 Cl3 101.63(18) . . ?
N2 Cu1 Cl3 101.63(18) 8_565 . ?
N2 Cu1 N2 93.46(13) . 8_565 ?
N2 Cu1 N3 171.59(10) . . ?
N2 Cu1 N3 81.68(9) 8_565 . ?
N2 Cu1 N3 81.68(9) . 8_565 ?
N2 Cu1 N3 171.59(10) 8_565 8_565 ?
N3 Cu1 Br1 85.97(8) . . ?
N3 Cu1 Br1 85.97(8) 8_565 . ?
N3 Cu1 Cl3 86.12(17) 8_565 . ?
N3 Cu1 Cl3 86.12(17) . . ?
N3 Cu1 N3 102.28(14) 8_565 . ?
Cu1 Br1 Cu2 113.54(11) . . ?
O11 Cl1 O13 109.86(17) . . ?
O11 Cl1 O12 107.53(17) . . ?
O14 Cl1 O11 110.16(18) . . ?
O14 Cl1 O13 112.27(18) . . ?
O14 Cl1 O12 107.7(2) . . ?
O13 Cl1 O12 109.22(18) . . ?
O21 Cl2 O22 109.52(12) . . ?
O21 Cl2 O22 109.52(12) . 8_565 ?
O21 Cl2 O23 108.2(2) . . ?
O22 Cl2 O22 109.1(2) 8_565 . ?
O23 Cl2 O22 110.24(13) . . ?
O23 Cl2 O22 110.24(13) . 8_565 ?
Cu3 O1 Cu3 101.69(13) . 8_565 ?
C1 N6 Cu2 107.52(16) . 6_657 ?
C14 N6 Cu2 118.22(16) . 6_657 ?
C14 N6 C1 111.5(2) . . ?
C8 N4 Cu3 112.11(17) . . ?
C9 N4 Cu3 119.75(19) . . ?
C9 N4 C8 109.7(2) . . ?
N2 N1 Cu2 131.87(17) . 6_657 ?
C2 N1 Cu2 119.28(18) 8_565 6_657 ?
C2 N1 N2 108.1(2) 8_565 . ?
Cu3 O2 Cu3 102.35(14) . 8_565 ?
C12 N5 Cu3 115.66(16) . . ?
C11 N5 Cu3 119.46(19) . . ?
C11 N5 C12 109.4(2) . . ?
N1 N2 Cu1 132.73(18) . . ?
C4 N2 Cu1 118.56(18) . . ?
C4 N2 N1 108.2(2) . . ?
C4 C3 C2 103.6(2) . 8_565 ?
C5 N3 Cu1 107.92(16) . . ?
C6 N3 Cu1 116.63(19) . . ?
C6 N3 C5 111.6(2) . . ?
C12 C13 C14 109.5(2) . . ?
N5 C12 C13 112.4(2) . . ?
N1 C2 C3 110.3(2) 8_565 8_565 ?
N1 C2 C1 113.7(2) 8_565 . ?
C3 C2 C1 136.0(2) 8_565 . ?
C6 C7 C8 108.1(2) . . ?
N3 C5 C4 108.7(2) . 8_565 ?
N6 C1 C2 108.4(2) . . ?
N6 C14 C13 112.7(2) . . ?
N2 C4 C3 109.8(2) . . ?
N2 C4 C5 113.9(2) . 8_565 ?
C3 C4 C5 136.2(3) . 8_565 ?
N3 C6 C7 114.7(2) . . ?
N5 C11 C10 112.7(2) . . ?
N4 C8 C7 112.4(2) . . ?
N4 C9 C10 112.3(3) . . ?
C9 C10 C11 112.5(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4 O14 0.98 2.10 2.931(3) 141.6 2_664 yes
N5 H5 O11 0.98 2.19 2.987(3) 137.9 5_766 yes
N5 H5 O22 0.98 2.45 3.104(3) 124.1 . yes
N3 H3A O21 0.98 2.33 3.151(4) 140.6 1_455 yes
C13 H13A O1 0.97 2.50 3.150(3) 124.2 . yes
C11 H11A O11 0.97 2.57 3.142(4) 117.9 5_766 yes
C8 H8A O3 0.97 2.54 3.15(3) 120.8 6_556 yes
C9 H9B O14 0.97 2.54 3.029(4) 111.3 2_664 yes
O2 H2 O23 0.66(6) 2.19(6) 2.856(5) 180(7) 3_455 yes
O1 H1 O21 0.74(6) 2.28(6) 2.971(4) 158(6) . yes

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_hexa
_database_code_depnum_ccdc_archive 'CCDC 1990725'
loop_
_audit_author_name
_audit_author_address
'Salvador Blasco'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H23 Cu N6, Cl O4'
_chemical_formula_sum            'C12 H23 Cl Cu N6 O4'
_chemical_formula_weight         414.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.1975(7)
_cell_length_b                   8.9313(5)
_cell_length_c                   16.2321(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.643(2)
_cell_angle_gamma                90
_cell_volume                     1621.62(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5226
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    1.544
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0514 after correction.
The Ratio of minimum to maximum transmission is 0.8512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.326
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            73857
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.395
_diffrn_reflns_theta_min         2.919
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10331
_reflns_number_total             13349
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         13349
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0882
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C9B-C8B \\sim C9-C8
 with sigma of 0.02
 Cl2-O23 \\sim Cl2-O24 \\sim Cl2-O22 \\sim Cl2-O21
 with sigma of 0.02
3. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(N5B)=Sof(H5BA)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H7A)=Sof(H7B)=Sof(N5)=Sof(H5)=FVAR(1)
 Sof(Cl2)=Sof(O21)=Sof(O24)=Sof(O22)=Sof(O23)=1-FVAR(2)
 Sof(Cl1)=Sof(O11)=Sof(O12)=Sof(O14)=Sof(O13)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N5(H5), N5B(H5BA)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C6(H6A,H6B), C10(H10A,H10B), C9(H9A,H9B), C1(H1A,
 H1B), C12(H12A,H12B), C7(H7A,H7B), C7(H7BC,H7BD), C9B(H9BA,H9BB), C8B(H8BA,
 H8BB), C10B(H10C,H10D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67451(2) 0.52894(2) 0.49083(2) 0.01133(2) Uani 1 1 d . . . . .
Cl1 Cl -0.00548(11) 0.83151(13) 0.37533(10) 0.0168(3) Uani 0.72(2) 1 d . . P A
1
N2 N 0.42930(6) 0.64148(7) 0.53263(4) 0.01199(9) Uani 1 1 d . . . . .
N3 N 0.54760(6) 0.66103(7) 0.52591(4) 0.01205(9) Uani 1 1 d . . . . .
N6 N 0.32932(7) 0.36189(8) 0.65469(5) 0.01637(11) Uani 1 1 d . . . . .
O11 O -0.1264(4) 0.8869(7) 0.3807(4) 0.0227(5) Uani 0.72(2) 1 d . . P A 1
O12 O 0.0112(5) 0.7178(5) 0.4404(3) 0.0206(5) Uani 0.72(2) 1 d . . P A 1
N4 N 0.78093(6) 0.70878(8) 0.53365(4) 0.01458(10) Uani 1 1 d . . . . .
O14 O 0.0018(4) 0.7571(4) 0.2965(2) 0.0322(6) Uani 0.72(2) 1 d . . P A 1
C5 C 0.70484(8) 0.84272(9) 0.54741(6) 0.01806(14) Uani 1 1 d . . . . .
H5A H 0.712277 0.914050 0.501242 0.022 Uiso 1 1 calc R . . . .
H5B H 0.732745 0.893560 0.598967 0.022 Uiso 1 1 calc R . . . .
C8 C 0.66666(9) 0.33604(11) 0.67070(6) 0.01869(17) Uani 0.931(3) 1 d D . P B 1
H8A H 0.704440 0.314302 0.725741 0.022 Uiso 0.931(3) 1 calc R . P B 1
H8B H 0.654989 0.239831 0.641125 0.022 Uiso 0.931(3) 1 calc R . P B 1
C6 C 0.85428(8) 0.66373(11) 0.60812(6) 0.01968(14) Uani 1 1 d . . . . .
H6A H 0.885013 0.754563 0.636907 0.024 Uiso 1 1 calc R . . . .
H6B H 0.923785 0.604689 0.591085 0.024 Uiso 1 1 calc R . . . .
C3 C 0.47420(7) 0.87089(9) 0.57878(5) 0.01579(12) Uani 1 1 d . . . . .
H3 H 0.467929 0.968842 0.600986 0.019 Uiso 1 1 calc R . . . .
C10 C 0.44259(13) 0.30042(15) 0.68935(9) 0.01815(19) Uani 0.931(3) 1 d . . P B
1
H10A H 0.460889 0.206110 0.660468 0.022 Uiso 0.931(3) 1 calc R . P B 1
H10B H 0.434083 0.276776 0.748379 0.022 Uiso 0.931(3) 1 calc R . P B 1
C9 C 0.54563(8) 0.41001(10) 0.68099(6) 0.01550(16) Uani 0.931(3) 1 d D . P B 1
H9A H 0.527457 0.475340 0.632756 0.019 Uiso 0.931(3) 1 calc R . P B 1
H9B H 0.551057 0.474596 0.730590 0.019 Uiso 0.931(3) 1 calc R . P B 1
C1 C 0.25033(7) 0.76779(9) 0.57121(6) 0.01678(13) Uani 1 1 d . . . . .
H1A H 0.230299 0.816552 0.623574 0.020 Uiso 1 1 calc R . . . .
H1B H 0.212654 0.826138 0.525121 0.020 Uiso 1 1 calc R . . . .
C12 C 0.17550(8) 0.55438(10) 0.65202(6) 0.01777(13) Uani 1 1 d . . . . .
H12A H 0.114473 0.474460 0.645935 0.021 Uiso 1 1 calc R . . . .
H12B H 0.141504 0.636566 0.684496 0.021 Uiso 1 1 calc R . . . .
C4 C 0.57687(7) 0.79812(8) 0.55330(5) 0.01345(11) Uani 1 1 d . . . . .
C2 C 0.38316(7) 0.76617(8) 0.56402(5) 0.01304(11) Uani 1 1 d . . . . .
C7 C 0.78316(8) 0.57154(11) 0.66693(5) 0.01943(14) Uani 1 1 d . . . . .
H7A H 0.832842 0.548146 0.717313 0.023 Uiso 0.931(3) 1 calc R . P B 1
H7B H 0.711972 0.628144 0.683191 0.023 Uiso 0.931(3) 1 calc R . P B 1
H7BC H 0.838470 0.542772 0.713592 0.023 Uiso 0.069(3) 1 calc R . P B 2
H7BD H 0.722435 0.638682 0.689570 0.023 Uiso 0.069(3) 1 calc R . P B 2
C11 C 0.28564(8) 0.49260(10) 0.69846(5) 0.01749(13) Uani 1 1 d . . . . .
N1 N 0.20295(6) 0.61156(8) 0.56912(4) 0.01412(10) Uani 1 1 d . . . . .
O13 O 0.0830(4) 0.9434(7) 0.3835(3) 0.0506(9) Uani 0.72(2) 1 d . . P A 1
N5 N 0.74623(10) 0.43250(13) 0.62454(8) 0.01569(16) Uani 0.931(3) 1 d . . P B 1
H5 H 0.820453 0.373698 0.615391 0.019 Uiso 0.931(3) 1 calc R . P B 1
H1 H 0.1365(14) 0.6140(18) 0.5394(10) 0.023(4) Uiso 1 1 d . . . . .
H4 H 0.8329(13) 0.7370(18) 0.4973(9) 0.018(3) Uiso 1 1 d . . . . .
H11A H 0.3520(13) 0.5687(16) 0.7010(9) 0.014(3) Uiso 1 1 d . . . . .
H11B H 0.2642(15) 0.4666(17) 0.7548(10) 0.024(4) Uiso 1 1 d . . . . .
C9B C 0.5487(12) 0.2755(15) 0.6604(8) 0.019(2) Uani 0.069(3) 1 d D . P B 2
H9BA H 0.540489 0.263024 0.599829 0.023 Uiso 0.069(3) 1 calc R . P B 2
H9BB H 0.601499 0.194373 0.682310 0.023 Uiso 0.069(3) 1 calc R . P B 2
C8B C 0.6065(12) 0.4185(18) 0.6784(9) 0.028(3) Uani 0.069(3) 1 d D . P B 2
H8BA H 0.621134 0.428600 0.738762 0.033 Uiso 0.069(3) 1 calc R . P B 2
H8BB H 0.552570 0.500709 0.659593 0.033 Uiso 0.069(3) 1 calc R . P B 2
C10B C 0.433(2) 0.258(2) 0.694(2) 0.033(5) Uani 0.069(3) 1 d . . P B 2
H10C H 0.440838 0.277824 0.753755 0.040 Uiso 0.069(3) 1 calc R . P B 2
H10D H 0.408464 0.152044 0.686580 0.040 Uiso 0.069(3) 1 calc R . P B 2
N5B N 0.719(2) 0.432(3) 0.6380(14) 0.037(5) Uani 0.069(3) 1 d . . P B 2
H5BA H 0.769829 0.339277 0.641059 0.044 Uiso 0.069(3) 1 calc R . P B 2
H6 H 0.2746(16) 0.295(2) 0.6562(11) 0.033(4) Uiso 1 1 d . . . . .
Cl2 Cl -0.0042(4) 0.8424(9) 0.3824(5) 0.0365(9) Uani 0.28(2) 1 d D . P A 2
O21 O 0.0212(18) 0.783(2) 0.3043(9) 0.064(4) Uani 0.28(2) 1 d D . P A 2
O24 O 0.0746(15) 0.9604(18) 0.4047(15) 0.080(5) Uani 0.28(2) 1 d D . P A 2
O22 O -0.1173(12) 0.906(2) 0.3824(11) 0.033(3) Uani 0.28(2) 1 d D . P A 2
O23 O 0.0178(16) 0.7281(17) 0.4413(10) 0.036(3) Uani 0.28(2) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9423(6) 3_666 ?
Cu1 N3 1.9519(6) . ?
Cu1 N4 2.0991(7) . ?
Cu1 N1 2.1278(7) 3_666 ?
Cu1 N5 2.4365(13) . ?
Cu1 N5B 2.57(3) . ?
Cl1 O11 1.448(5) . ?
Cl1 O12 1.471(3) . ?
Cl1 O14 1.447(4) . ?
Cl1 O13 1.409(4) . ?
N2 N3 1.3455(9) . ?
N2 C2 1.3383(10) . ?
N3 C4 1.3382(10) . ?
N6 C10 1.4700(16) . ?
N6 C11 1.4625(12) . ?
N6 C10B 1.60(2) . ?
N4 C5 1.4914(11) . ?
N4 C6 1.4852(11) . ?
C5 C4 1.4947(11) . ?
C8 C9 1.5238(13) . ?
C8 N5 1.4693(14) . ?
C6 C7 1.5145(13) . ?
C3 C4 1.3996(11) . ?
C3 C2 1.3960(11) . ?
C10 C9 1.5238(16) . ?
C1 C2 1.4974(11) . ?
C1 N1 1.4926(11) . ?
C12 C11 1.5192(13) . ?
C12 N1 1.4845(11) . ?
C7 N5 1.4697(16) . ?
C7 N5B 1.50(3) . ?
C9B C8B 1.455(15) . ?
C9B C10B 1.43(3) . ?
C8B N5B 1.46(3) . ?
Cl2 O21 1.415(10) . ?
Cl2 O24 1.411(11) . ?
Cl2 O22 1.386(13) . ?
Cl2 O23 1.412(11) . ?

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
N2 Cu1 N3 95.37(3) 3_666 . ?
N2 Cu1 N4 171.91(3) 3_666 . ?
N2 Cu1 N1 80.84(3) 3_666 3_666 ?
N2 Cu1 N5 93.86(4) 3_666 . ?
N2 Cu1 N5B 90.4(6) 3_666 . ?
N3 Cu1 N4 81.42(3) . . ?
N3 Cu1 N1 169.52(3) . 3_666 ?
N3 Cu1 N5 99.69(3) . . ?
N3 Cu1 N5B 92.7(6) . . ?
N4 Cu1 N1 103.56(3) . 3_666 ?
N4 Cu1 N5 79.45(4) . . ?
N4 Cu1 N5B 82.4(6) . . ?
N1 Cu1 N5 90.34(3) 3_666 . ?
N1 Cu1 N5B 97.1(6) 3_666 . ?
O11 Cl1 O12 106.3(3) . . ?
O14 Cl1 O11 107.5(3) . . ?
O14 Cl1 O12 107.9(3) . . ?
O13 Cl1 O11 114.0(4) . . ?
O13 Cl1 O12 110.9(4) . . ?
O13 Cl1 O14 109.9(3) . . ?
N3 N2 Cu1 131.94(5) . 3_666 ?
C2 N2 Cu1 119.25(5) . 3_666 ?
C2 N2 N3 108.76(6) . . ?
N2 N3 Cu1 132.68(5) . . ?
C4 N3 Cu1 118.65(5) . . ?
C4 N3 N2 108.59(6) . . ?
C11 N6 C10 114.47(9) . . ?
C11 N6 C10B 121.7(10) . . ?
C5 N4 Cu1 110.11(5) . . ?
C6 N4 Cu1 110.27(5) . . ?
C6 N4 C5 113.18(7) . . ?
N4 C5 C4 110.60(6) . . ?
N5 C8 C9 111.41(8) . . ?
N4 C6 C7 111.91(7) . . ?
C2 C3 C4 103.97(7) . . ?
N6 C10 C9 111.68(9) . . ?
C8 C9 C10 114.34(9) . . ?
N1 C1 C2 110.03(6) . . ?
N1 C12 C11 112.17(7) . . ?
N3 C4 C5 116.32(7) . . ?
N3 C4 C3 109.34(7) . . ?
C3 C4 C5 134.28(7) . . ?
N2 C2 C3 109.34(7) . . ?
N2 C2 C1 116.10(7) . . ?
C3 C2 C1 134.45(7) . . ?
N5 C7 C6 108.00(8) . . ?
N5B C7 C6 120.7(8) . . ?
N6 C11 C12 109.33(7) . . ?
C1 N1 Cu1 109.00(5) . 3_666 ?
C12 N1 Cu1 112.12(5) . 3_666 ?
C12 N1 C1 112.91(7) . . ?
C8 N5 Cu1 118.61(8) . . ?
C8 N5 C7 114.89(10) . . ?
C7 N5 Cu1 101.09(7) . . ?
C10B C9B C8B 114.9(14) . . ?
C9B C8B N5B 111.6(17) . . ?
C9B C10B N6 116(2) . . ?
C7 N5B Cu1 94.5(13) . . ?
C8B N5B Cu1 108.0(14) . . ?
C8B N5B C7 109.7(17) . . ?
O24 Cl2 O21 111.2(9) . . ?
O22 Cl2 O21 112.0(10) . . ?
O22 Cl2 O24 104.8(11) . . ?
O22 Cl2 O23 115.2(12) . . ?
O23 Cl2 O21 107.4(10) . . ?
O23 Cl2 O24 106.2(10) . . ?

_olex2_date_sample_completion    2020-01-16
_olex2_date_sample_data_collection 2020-01-16
_olex2_date_sample_submission    2020-01-16
_olex2_submission_original_sample_id al2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_pdcu
_database_code_depnum_ccdc_archive 'CCDC 1953932'
loop_
_audit_author_name
_audit_author_address
'Javier Pitarch-Jarque'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-06-01 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H56 Cu1.62 N12 O2 Pd2.38, 2(Cl O4), 0.67(Br), 1.33(Cl), 1.87(H2 O), O'
_chemical_formula_sum            
'C28 H59.75 Br0.67 Cl3.33 Cu1.61 N12 O12.87 Pd2.39'
_chemical_formula_weight         1298.87
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.8708(7)
_cell_length_b                   19.3357(11)
_cell_length_c                   19.8511(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.852(4)
_cell_angle_gamma                90
_cell_volume                     4775.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.9130
_cell_measurement_theta_min      3.8300
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    2.404
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2606
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12151
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.932
_diffrn_reflns_theta_min         3.175
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4214
_reflns_number_total             6176
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1194P)²+31.7132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2366
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups, All
  O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O12-H3C
 2 with sigma of 0.02
 O3-H3D = O3-H3C
 0.85 with sigma of 0.02
 O1-H1
 0.97 with sigma of 0.01
 N3B-Cu1
 2.1 with sigma of 0.01
 N3B-C6B
 1.5 with sigma of 0.02
 C6B-C5B
 1.53 with sigma of 0.02
 C6-C5
 1.53 with sigma of 0.02
 C5-C4
 1.54 with sigma of 0.02
 C5B-C4B
 1.54 with sigma of 0.02
 C4-N2
 1.49 with sigma of 0.02
 C4B-N2
 1.49 with sigma of 0.02
 C7B-N3B
 1.49 with sigma of 0.02
 C8B-C7B
 1.51 with sigma of 0.01
 C7B-C7B_$1
 2.3 with sigma of 0.01
 Pd2-N3
 2.08 with sigma of 0.01
 N3-C7
 1.49 with sigma of 0.02
 N3-C6
 1.5 with sigma of 0.02
 C8-C7
 1.51 with sigma of 0.01
 O2-H2
 0.82 with sigma of 0.01
 H3D-H3C
 1.33 with sigma of 0.04
3. Rigid bond restraints
 C7B, C8B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C6B, C5B, C4B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7B, N3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N3B, C6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(Cu1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(Cu1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C7) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.006
Uanis(Pd2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(N3B) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Cu2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Others
 Sof(H2B)=Sof(N3)=Sof(H3)=Sof(C6)=Sof(H6C)=Sof(H6D)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C7)=Sof(H7A)=Sof(H7B)=1-FVAR(1)
 Sof(Pd2)=Sof(C8)=Sof(H8A)=Sof(H8B)=0.5*(1-FVAR(2))
 Sof(Cu1)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=0.5*FVAR(2)
 Sof(H2A)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(N3B)=Sof(H3BA)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=FVAR(1)
 Sof(O2)=0.5*FVAR(3)
 Sof(H2)=FVAR(2)
 Fixed Sof: Br1(0.33333) H6A(0.5) H6B(0.5) Cl3(0.16667) O3(0.75) H3C(0.75)
 H3D(0.75) O4(0.5)
6.a Rotating group with stretchable bonds:
 O1(H1), O2(H2)
6.b Ternary CH refined with riding coordinates:
 N5(H5), N2(H2B), N2(H2A), N3(H3), N3B(H3BA)
6.c Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), C13(H13A,H13B), C11(H11A,H11B), C14(H14A,H14B), C16(H16A,H16B),
 C15(H15A,H15B), C12(H12A,H12B), C6(H6C,H6D), C5(H5A,H5B), C3(H3A,H3B), C4(H4A,
 H4B), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C7(H7A,H7B), C6B(H6BA,H6BB), C5B(H5BA,
 H5BB), C4B(H4BA,H4BB), C8(H8A,H8B)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.57364(4) 0.39961(3) 0.90319(3) 0.0522(2) Uani 1 1 d . . . . .
Cu1 Cu 0.3998(10) 0.5000 0.6410(10) 0.0696(19) Uani 0.616(13) 2 d DS TU P A 1
Cl1 Cl 0.45295(15) 0.16843(14) 0.66580(11) 0.0666(6) Uani 1 1 d . . . . .
Br1 Br 0.2163(3) 0.32734(15) 0.46885(12) 0.0757(9) Uani 0.3333 1 d . . . B 1
Cl2 Cl 0.3767(3) 0.5000 0.4927(2) 0.0979(13) Uani 1 2 d S T P . .
O1 O 0.5127(4) 0.5666(4) 0.6531(3) 0.0644(15) Uani 1 1 d D U . . .
H1 H 0.490(4) 0.602(3) 0.617(4) 0.097 Uiso 1 1 d DGR . . A .
N4 N 0.6935(4) 0.4652(3) 0.9257(3) 0.0452(13) Uani 1 1 d . . . . .
N1 N 0.4617(4) 0.4652(4) 0.9111(3) 0.0562(17) Uani 1 1 d . . . . .
N6 N 0.7381(5) 0.4199(4) 0.6668(3) 0.0562(15) Uani 1 1 d . . . . .
H6A H 0.7021 0.4579 0.6757 0.067 Uiso 0.5 1 calc R . . A 1
H6B H 0.7147 0.4100 0.6205 0.067 Uiso 0.5 1 calc R . . A 1
Cl3 Cl 0.0000 0.2892(7) 0.5000 0.085(3) Uani 0.3333 2 d S T P C 2
N5 N 0.7014(6) 0.3351(4) 0.8974(3) 0.0602(16) Uani 1 1 d . . . . .
H5 H 0.6921 0.2904 0.9205 0.072 Uiso 1 1 calc R . . . .
O11 O 0.5432(5) 0.2113(5) 0.6951(4) 0.099(2) Uani 1 1 d . . . . .
O13 O 0.3926(6) 0.1583(4) 0.7151(4) 0.090(2) Uani 1 1 d . . . . .
O12 O 0.3871(6) 0.1997(5) 0.6042(4) 0.104(3) Uani 1 1 d D . . . .
C10 C 0.7934(6) 0.4433(4) 0.9351(4) 0.0490(16) Uani 1 1 d . . . . .
N2 N 0.4403(6) 0.3335(5) 0.8801(4) 0.075(2) Uani 1 1 d D U . . .
H2B H 0.4652 0.2930 0.9113 0.090 Uiso 0.384(13) 1 calc R . . A 2
H2A H 0.4607 0.2868 0.9010 0.090 Uiso 0.616(13) 1 calc R . . A 1
O14 O 0.4867(7) 0.1039(5) 0.6460(5) 0.111(3) Uani 1 1 d . . . . .
C9 C 0.8618(8) 0.5000 0.9406(5) 0.054(3) Uani 1 2 d S T P . .
H9 H 0.9375 0.5000 0.9466 0.065 Uiso 1 2 calc RS T P . .
C13 C 0.7118(7) 0.3836(4) 0.7813(4) 0.0579(19) Uani 1 1 d . . . . .
H13A H 0.7774 0.4097 0.8045 0.069 Uiso 1 1 calc R . . . .
H13B H 0.6487 0.4138 0.7786 0.069 Uiso 1 1 calc R . . . .
C11 C 0.8047(7) 0.3655(5) 0.9360(5) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.8623 0.3518 0.9139 0.078 Uiso 1 1 calc R . . . .
H11B H 0.8239 0.3485 0.9847 0.078 Uiso 1 1 calc R . . . .
C14 C 0.7168(7) 0.3620(5) 0.7074(4) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.7740 0.3269 0.7110 0.073 Uiso 1 1 calc R . . . .
H14B H 0.6476 0.3405 0.6829 0.073 Uiso 1 1 calc R . . . .
C16 C 0.8839(11) 0.5000 0.6507(8) 0.078(4) Uani 1 2 d S T P . .
H16A H 0.8443 0.5000 0.6009 0.093 Uiso 1 2 calc RS T P . .
H16B H 0.9617 0.5000 0.6533 0.093 Uiso 1 2 calc RS T P . .
C15 C 0.8561(6) 0.4344(6) 0.6851(5) 0.070(2) Uani 1 1 d . . . . .
H15A H 0.8938 0.3947 0.6705 0.084 Uiso 1 1 calc R . . . .
H15B H 0.8825 0.4390 0.7363 0.084 Uiso 1 1 calc R . . . .
C12 C 0.7030(8) 0.3191(5) 0.8228(5) 0.064(2) Uani 1 1 d . . . . .
H12A H 0.7646 0.2884 0.8232 0.077 Uiso 1 1 calc R . . . .
H12B H 0.6364 0.2941 0.7996 0.077 Uiso 1 1 calc R . . . .
N3 N 0.3005(14) 0.4046(7) 0.6376(9) 0.049(4) Uani 0.384(13) 1 d D U . A 2
H3 H 0.3057 0.3873 0.5910 0.059 Uiso 0.384(13) 1 calc R . . A 2
C6 C 0.3413(18) 0.3415(11) 0.6846(10) 0.049(5) Uani 0.384(13) 1 d D U . A 2
H6C H 0.2836 0.3064 0.6788 0.059 Uiso 0.384(13) 1 calc R . . A 2
H6D H 0.4032 0.3201 0.6714 0.059 Uiso 0.384(13) 1 calc R . . A 2
C2 C 0.3625(6) 0.4435(7) 0.9104(4) 0.073(2) Uani 1 1 d . U . . .
C5 C 0.376(2) 0.3659(11) 0.7611(11) 0.040(5) Uani 0.384(13) 1 d D U . A 2
H5A H 0.3150 0.3898 0.7735 0.048 Uiso 0.384(13) 1 calc R . . A 2
H5B H 0.4364 0.3987 0.7677 0.048 Uiso 0.384(13) 1 calc R . . A 2
C3 C 0.3540(8) 0.3653(7) 0.9094(5) 0.089(3) Uani 1 1 d . U . . .
H3A H 0.3616 0.3481 0.9574 0.107 Uiso 1 1 calc R . . . .
H3B H 0.2824 0.3513 0.8806 0.107 Uiso 1 1 calc R . . . .
C4 C 0.410(3) 0.3015(12) 0.8082(10) 0.052(7) Uani 0.384(13) 1 d D . . A 2
H4A H 0.3494 0.2685 0.8033 0.063 Uiso 0.384(13) 1 calc R . . A 2
H4B H 0.4715 0.2776 0.7975 0.063 Uiso 0.384(13) 1 calc R . . A 2
C1 C 0.2954(10) 0.5000 0.9085(7) 0.090(4) Uani 1 2 d S TU P . .
H1A H 0.2208 0.5000 0.9064 0.108 Uiso 1 2 calc RS T P . .
O3 O 0.4509(13) 0.3245(6) 0.5507(6) 0.124(5) Uani 0.75 1 d D . . . .
H3C H 0.445(8) 0.287(6) 0.572(8) 0.148 Uiso 0.75 1 d DR . . . .
H3D H 0.387(5) 0.332(9) 0.528(10) 0.148 Uiso 0.75 1 d DR . . . .
Pd2 Pd 0.3837(11) 0.5000 0.6451(11) 0.075(2) Uani 0.384(13) 2 d DS TU P A 2
C7B C 0.1624(14) 0.4406(3) 0.6284(12) 0.098(6) Uani 0.616(13) 1 d D U . A 1
H7BA H 0.1488 0.4514 0.6741 0.118 Uiso 0.616(13) 1 calc R . . A 1
H7BB H 0.1208 0.3989 0.6089 0.118 Uiso 0.616(13) 1 calc R . . A 1
C8B C 0.134(2) 0.5000 0.5799(12) 0.097(7) Uani 0.616(13) 2 d DS TU P A 1
H8BA H 0.1768 0.5000 0.5449 0.116 Uiso 0.616(13) 2 calc RS T P A 1
H8BB H 0.0565 0.5000 0.5556 0.116 Uiso 0.616(13) 2 calc RS T P A 1
O4 O 0.1233(18) 0.3183(9) 0.4487(10) 0.116(5) Uani 0.5 1 d . U . D 3
C7 C 0.1825(19) 0.4227(7) 0.623(2) 0.081(7) Uani 0.384(13) 1 d D U . A 2
H7A H 0.1527 0.4013 0.6593 0.097 Uiso 0.384(13) 1 calc R . . A 2
H7B H 0.1444 0.4026 0.5776 0.097 Uiso 0.384(13) 1 calc R . . A 2
Cu2 Cu 0.63101(7) 0.5000 0.65805(5) 0.0374(3) Uani 1 2 d S TU P A .
N3B N 0.2757(10) 0.4303(9) 0.6350(10) 0.086(5) Uani 0.616(13) 1 d D U . A 1
H3BA H 0.2727 0.4087 0.5888 0.103 Uiso 0.616(13) 1 calc R . . A 1
C6B C 0.3168(14) 0.3721(9) 0.6809(8) 0.069(4) Uani 0.616(13) 1 d D U . A 1
H6BA H 0.3765 0.3502 0.6657 0.082 Uiso 0.616(13) 1 calc R . . A 1
H6BB H 0.2590 0.3373 0.6765 0.082 Uiso 0.616(13) 1 calc R . . A 1
C5B C 0.3571(15) 0.3932(10) 0.7575(7) 0.059(4) Uani 0.616(13) 1 d D U . A 1
H5BA H 0.2990 0.4169 0.7729 0.070 Uiso 0.616(13) 1 calc R . . A 1
H5BB H 0.4183 0.4255 0.7632 0.070 Uiso 0.616(13) 1 calc R . . A 1
C4B C 0.393(2) 0.3275(9) 0.8026(7) 0.060(5) Uani 0.616(13) 1 d D U . A 1
H4BA H 0.3300 0.2966 0.7954 0.072 Uiso 0.616(13) 1 calc R . . A 1
H4BB H 0.4469 0.3034 0.7832 0.072 Uiso 0.616(13) 1 calc R . . A 1
C8 C 0.161(4) 0.5000 0.621(3) 0.108(12) Uani 0.384(13) 2 d DS TU P A 2
H8A H 0.1209 0.5000 0.6581 0.130 Uiso 0.384(13) 2 calc RS T P A 2
H8B H 0.1026 0.5000 0.5776 0.130 Uiso 0.384(13) 2 calc RS T P A 2
O2 O 0.114(3) 0.5000 0.7599(15) 0.116(17) Uani 0.37(4) 2 d DS T P . .
H2 H 0.143(3) 0.4671(4) 0.7835(15) 0.174 Uiso 0.37(4) 1 d DGR . . . .


_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
Pd1 N4 1.959(6) . ?
Pd1 N1 1.956(7) . ?
Pd1 N5 2.090(7) . ?
Pd1 N2 2.094(7) . ?
Cu1 O1 1.910(11) . ?
Cu1 O1 1.910(11) 6_565 ?
Cu1 Cu2 2.908(11) . ?
Cu1 N3B 2.069(9) . ?
Cu1 N3B 2.069(9) 6_565 ?
Cl1 O11 1.423(7) . ?
Cl1 O13 1.410(7) . ?
Cl1 O12 1.431(8) . ?
Cl1 O14 1.409(8) . ?
O1 H1 0.971(10) . ?
O1 Pd2 2.075(13) . ?
O1 Cu2 1.977(6) . ?
N4 N4 1.345(12) 6_565 ?
N4 C10 1.321(9) . ?
N1 N1 1.345(15) 6_565 ?
N1 C2 1.341(9) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C14 1.447(11) . ?
N6 C15 1.495(10) . ?
N6 Cu2 2.051(7) . ?
N5 H5 1.0000 . ?
N5 C11 1.476(11) . ?
N5 C12 1.518(10) . ?
C10 C9 1.392(10) . ?
C10 C11 1.512(12) . ?
N2 H2B 1.0000 . ?
N2 H2A 1.0000 . ?
N2 C3 1.511(13) . ?
N2 C4 1.512(17) . ?
N2 C4B 1.506(15) . ?
C9 C10 1.392(10) 6_565 ?
C9 H9 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.543(10) . ?
C13 C12 1.514(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.525(12) . ?
C16 C15 1.525(12) 6_565 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N3 H3 1.0000 . ?
N3 C6 1.544(17) . ?
N3 Pd2 2.120(9) . ?
N3 C7 1.512(18) . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.543(17) . ?
C2 C3 1.515(18) . ?
C2 C1 1.388(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.551(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1 C2 1.388(13) 6_565 ?
C1 H1A 0.9500 . ?
O3 H3C 0.855(19) . ?
O3 H3D 0.85(2) . ?
Pd2 O1 2.074(13) 6_565 ?
Pd2 N3 2.120(9) 6_565 ?
Pd2 Cu2 3.127(14) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.484(10) . ?
C7B N3B 1.444(16) . ?
C8B C7B 1.484(10) 6_565 ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(10) . ?
Cu2 O1 1.977(6) 6_565 ?
Cu2 N6 2.051(7) 6_565 ?
N3B H3BA 1.0000 . ?
N3B C6B 1.459(16) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.530(15) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C5B C4B 1.555(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C8 C7 1.520(10) 6_565 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O2 H2 0.820(10) . ?

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
N4 Pd1 N5 79.3(3) . . ?
N4 Pd1 N2 177.1(3) . . ?
N1 Pd1 N4 96.6(3) . . ?
N1 Pd1 N5 175.9(3) . . ?
N1 Pd1 N2 80.5(3) . . ?
N5 Pd1 N2 103.6(3) . . ?
O1 Cu1 O1 84.8(6) 6_565 . ?
O1 Cu1 Cu2 42.5(3) . . ?
O1 Cu1 Cu2 42.5(3) 6_565 . ?
O1 Cu1 N3B 96.9(5) 6_565 . ?
O1 Cu1 N3B 175.7(12) . . ?
O1 Cu1 N3B 175.7(12) 6_565 6_565 ?
O1 Cu1 N3B 96.9(5) . 6_565 ?
N3B Cu1 Cu2 139.3(5) . . ?
N3B Cu1 Cu2 139.3(5) 6_565 . ?
N3B Cu1 N3B 81.2(11) . 6_565 ?
O11 Cl1 O12 110.2(5) . . ?
O13 Cl1 O11 109.5(5) . . ?
O13 Cl1 O12 109.9(5) . . ?
O14 Cl1 O11 110.5(5) . . ?
O14 Cl1 O13 109.6(6) . . ?
O14 Cl1 O12 107.0(6) . . ?
Cu1 O1 H1 107.8 . . ?
Cu1 O1 Cu2 96.8(4) . . ?
Pd2 O1 H1 107.3 . . ?
Cu2 O1 H1 124.8 . . ?
Cu2 O1 Pd2 101.0(4) . . ?
N4 N4 Pd1 130.36(16) 6_565 . ?
C10 N4 Pd1 120.4(5) . . ?
C10 N4 N4 108.7(4) . 6_565 ?
N1 N1 Pd1 130.43(18) 6_565 . ?
C2 N1 Pd1 121.0(7) . . ?
C2 N1 N1 108.3(6) . 6_565 ?
H6A N6 H6B 108.2 . . ?
C14 N6 H6A 109.8 . . ?
C14 N6 H6B 109.8 . . ?
C14 N6 C15 109.6(7) . . ?
C14 N6 Cu2 114.4(5) . . ?
C15 N6 H6A 109.8 . . ?
C15 N6 H6B 109.8 . . ?
C15 N6 Cu2 119.9(6) . . ?
Cu2 N6 H6A 16.7 . . ?
Cu2 N6 H6B 91.8 . . ?
Pd1 N5 H5 107.7 . . ?
C11 N5 Pd1 110.5(5) . . ?
C11 N5 H5 107.7 . . ?
C11 N5 C12 110.6(7) . . ?
C12 N5 Pd1 112.5(5) . . ?
C12 N5 H5 107.7 . . ?
N4 C10 C9 109.4(7) . . ?
N4 C10 C11 114.0(7) . . ?
C9 C10 C11 136.6(7) . . ?
Pd1 N2 H2B 103.2 . . ?
Pd1 N2 H2A 110.3 . . ?
C3 N2 Pd1 108.0(6) . . ?
C3 N2 H2B 103.2 . . ?
C3 N2 H2A 110.3 . . ?
C3 N2 C4 119.4(17) . . ?
C4 N2 Pd1 117.3(16) . . ?
C4 N2 H2B 103.2 . . ?
C4B N2 Pd1 111.4(11) . . ?
C4B N2 H2A 110.3 . . ?
C4B N2 C3 106.4(13) . . ?
C10 C9 C10 103.8(9) . 6_565 ?
C10 C9 H9 128.1 . . ?
C10 C9 H9 128.1 6_565 . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 108.8(7) . . ?
N5 C11 C10 108.6(6) . . ?
N5 C11 H11A 110.0 . . ?
N5 C11 H11B 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
N6 C14 C13 112.3(7) . . ?
N6 C14 H14A 109.1 . . ?
N6 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
H16A C16 H16B 107.8 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 6_565 . ?
C15 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 6_565 . ?
C15 C16 C15 112.5(11) . 6_565 ?
N6 C15 C16 112.8(8) . . ?
N6 C15 H15A 109.0 . . ?
N6 C15 H15B 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N5 C12 H12A 109.1 . . ?
N5 C12 H12B 109.1 . . ?
C13 C12 N5 112.6(7) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C6 N3 H3 101.7 . . ?
C6 N3 Pd2 123.9(13) . . ?
Pd2 N3 H3 101.7 . . ?
C7 N3 H3 101.7 . . ?
C7 N3 C6 117.9(16) . . ?
C7 N3 Pd2 106.0(12) . . ?
N3 C6 H6C 110.0 . . ?
N3 C6 H6D 110.0 . . ?
H6C C6 H6D 108.3 . . ?
C5 C6 N3 108.6(16) . . ?
C5 C6 H6C 110.0 . . ?
C5 C6 H6D 110.0 . . ?
N1 C2 C3 112.3(9) . . ?
N1 C2 C1 109.7(10) . . ?
C1 C2 C3 138.0(7) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C6 C5 C4 108.2(15) . . ?
H5A C5 H5B 108.4 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
N2 C3 C2 110.6(7) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N2 C4 C5 101.9(16) . . ?
N2 C4 H4A 111.4 . . ?
N2 C4 H4B 111.4 . . ?
C5 C4 H4A 111.4 . . ?
C5 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C2 C1 C2 104.0(11) 6_565 . ?
C2 C1 H1A 128.0 . . ?
C2 C1 H1A 128.0 6_565 . ?
H3C O3 H3D 102(5) . . ?
O1 Pd2 O1 76.7(6) 6_565 . ?
O1 Pd2 N3 157.8(8) . . ?
O1 Pd2 N3 81.1(5) 6_565 . ?
O1 Pd2 N3 157.8(8) 6_565 6_565 ?
O1 Pd2 N3 81.1(5) . 6_565 ?
O1 Pd2 Cu2 38.4(3) . . ?
O1 Pd2 Cu2 38.4(3) 6_565 . ?
N3 Pd2 N3 121.1(12) . 6_565 ?
N3 Pd2 Cu2 119.4(6) . . ?
N3 Pd2 Cu2 119.4(6) 6_565 . ?
H7BA C7B H7BB 109.0 . . ?
C8B C7B H7BA 111.0 . . ?
C8B C7B H7BB 111.0 . . ?
N3B C7B H7BA 111.0 . . ?
N3B C7B H7BB 111.0 . . ?
N3B C7B C8B 103.9(17) . . ?
C7B C8B C7B 101.5(11) 6_565 . ?
C7B C8B H8BA 111.5 . . ?
C7B C8B H8BA 111.5 6_565 . ?
C7B C8B H8BB 111.5 . . ?
C7B C8B H8BB 111.5 6_565 . ?
H8BA C8B H8BB 109.3 . . ?
N3 C7 H7A 108.8 . . ?
N3 C7 H7B 108.8 . . ?
N3 C7 C8 114(3) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
O1 Cu2 Cu1 40.7(2) . . ?
O1 Cu2 Cu1 40.7(2) 6_565 . ?
O1 Cu2 O1 81.2(4) 6_565 . ?
O1 Cu2 N6 171.2(3) . . ?
O1 Cu2 N6 90.3(3) 6_565 . ?
O1 Cu2 N6 90.3(3) . 6_565 ?
O1 Cu2 N6 171.2(3) 6_565 6_565 ?
O1 Cu2 Pd2 40.62(19) 6_565 . ?
O1 Cu2 Pd2 40.6(2) . . ?
N6 Cu2 Cu1 130.97(19) 6_565 . ?
N6 Cu2 Cu1 130.97(19) . . ?
N6 Cu2 N6 98.0(4) 6_565 . ?
N6 Cu2 Pd2 130.92(19) 6_565 . ?
N6 Cu2 Pd2 130.93(19) . . ?
Cu1 N3B H3BA 99.9 . . ?
C7B N3B Cu1 131.5(12) . . ?
C7B N3B H3BA 99.9 . . ?
C7B N3B C6B 111.0(12) . . ?
C6B N3B Cu1 108.4(10) . . ?
C6B N3B H3BA 99.9 . . ?
N3B C6B H6BA 109.0 . . ?
N3B C6B H6BB 109.0 . . ?
N3B C6B C5B 113.0(15) . . ?
H6BA C6B H6BB 107.8 . . ?
C5B C6B H6BA 109.0 . . ?
C5B C6B H6BB 109.0 . . ?
C6B C5B H5BA 109.8 . . ?
C6B C5B H5BB 109.8 . . ?
C6B C5B C4B 109.3(13) . . ?
H5BA C5B H5BB 108.3 . . ?
C4B C5B H5BA 109.8 . . ?
C4B C5B H5BB 109.8 . . ?
N2 C4B C5B 120.5(12) . . ?
N2 C4B H4BA 107.2 . . ?
N2 C4B H4BB 107.2 . . ?
C5B C4B H4BA 107.2 . . ?
C5B C4B H4BB 107.2 . . ?
H4BA C4B H4BB 106.8 . . ?
C7 C8 C7 159(4) . 6_565 ?
C7 C8 H8A 96.5 . . ?
C7 C8 H8A 96.5 6_565 . ?
C7 C8 H8B 96.5 . . ?
C7 C8 H8B 96.5 6_565 . ?
H8A C8 H8B 103.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
