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

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

data_Cu3py
_database_code_depnum_ccdc_archive 'CCDC 1862694'
_audit_update_record             
;
2018-08-18 deposited with the CCDC.
2018-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54.50 H50 Cl1.50 Cu3 N12.50 O10'
_chemical_formula_weight         1283.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 '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 0.1200 0.1220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3540 1.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_H-M_alt        'P 3 1 c'
_space_group_name_Hall           'P 3 -2c'

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

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

_cell_length_a                   15.064(2)
_cell_length_b                   15.064(2)
_cell_length_c                   29.042(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5707(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      27.1

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             2628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     0.6199
_diffrn_radiation_type           synchrotron
_diffrn_source                   
'Monochromated X-rays on beamline P11, PETRA III'
_diffrn_measurement_device_type  
'Single axis goniostat with Pilatus 6M detector'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113617
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.492
_diffrn_reflns_theta_max         27.112
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12610
_reflns_number_gt                12271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.990

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

_computing_data_collection       'P11 beamline at PETRA III data collection GUI'
_computing_cell_refinement       'XDS v. 01 March 2015, built 20150215'
_computing_data_reduction        'XDS v. 01 March 2015, built 20150215'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+3.0089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5849 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12610
_refine_ls_number_parameters     527
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21430(2) 0.10750(3) 0.11941(2) 0.01756(9) Uani 1 1 d . . . . .
O11 O 0.33460(19) 0.23941(18) 0.11769(10) 0.0232(5) Uani 1 1 d . . . . .
N11 N 0.01852(19) 0.09741(19) 0.11766(10) 0.0179(4) Uani 1 1 d . . . . .
N12 N 0.12270(19) 0.1671(2) 0.11877(9) 0.0171(4) Uani 1 1 d . . . . .
N13 N 0.2658(2) 0.0681(2) 0.18250(10) 0.0217(5) Uani 1 1 d . . . . .
N14 N 0.2824(2) 0.0595(2) 0.06807(10) 0.0217(5) Uani 1 1 d . . . . .
C11 C 0.000000 0.000000 0.11722(19) 0.0166(8) Uani 1 3 d S T P . .
C12 C 0.1515(2) 0.2638(2) 0.12067(12) 0.0200(6) Uani 1 1 d . . . . .
H12 H 0.099694 0.282241 0.120243 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2567(2) 0.3451(2) 0.12338(12) 0.0212(6) Uani 1 1 d . . . . .
C14 C 0.2734(3) 0.4456(3) 0.1283(2) 0.0393(10) Uani 1 1 d . . . . .
H14 H 0.216187 0.456058 0.128696 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3713(3) 0.5293(3) 0.1324(2) 0.0502(14) Uani 1 1 d . . . . .
H15 H 0.381266 0.596490 0.135618 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4552(3) 0.5135(3) 0.13192(17) 0.0334(8) Uani 1 1 d . . . . .
H16 H 0.522584 0.570337 0.135159 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4412(2) 0.4165(2) 0.12676(13) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.499526 0.407851 0.126093 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3422(2) 0.3292(2) 0.12242(12) 0.0199(6) Uani 1 1 d . . . . .
C19 C 0.3661(3) 0.1198(3) 0.19258(12) 0.0262(6) Uani 1 1 d . . . . .
H19 H 0.410729 0.175077 0.173172 0.031 Uiso 1 1 calc R U . . .
C110 C 0.4076(3) 0.0963(4) 0.23004(13) 0.0337(8) Uani 1 1 d . . . . .
H110 H 0.479175 0.133826 0.236064 0.040 Uiso 1 1 calc R U . . .
C111 C 0.3413(4) 0.0160(4) 0.25859(16) 0.0422(11) Uani 1 1 d . . . . .
H111 H 0.367194 -0.003122 0.284219 0.051 Uiso 1 1 calc R U . . .
C112 C 0.2367(4) -0.0359(4) 0.24924(16) 0.0436(10) Uani 1 1 d . . . . .
H112 H 0.190077 -0.089928 0.268651 0.052 Uiso 1 1 calc R U . . .
C113 C 0.2021(3) -0.0072(3) 0.21115(13) 0.0308(7) Uani 1 1 d . . . . .
H113 H 0.130611 -0.042002 0.204942 0.037 Uiso 1 1 calc R U . . .
C114 C 0.3826(3) 0.0920(5) 0.06834(15) 0.0432(11) Uani 1 1 d . . . . .
H114 H 0.423679 0.135613 0.092544 0.052 Uiso 1 1 calc R U . . .
C115 C 0.4290(5) 0.0639(7) 0.03426(19) 0.0621(19) Uani 1 1 d . . . . .
H115 H 0.499783 0.084920 0.036081 0.075 Uiso 1 1 calc R U . . .
C116 C 0.3706(5) 0.0053(5) -0.00202(15) 0.0449(11) Uani 1 1 d . . . . .
H116 H 0.401062 -0.012680 -0.026204 0.054 Uiso 1 1 calc R U . . .
C117 C 0.2696(4) -0.0264(4) -0.00301(14) 0.0392(9) Uani 1 1 d . . . . .
H117 H 0.228191 -0.066610 -0.027941 0.047 Uiso 1 1 calc R U . . .
C118 C 0.2269(3) 0.0006(3) 0.03307(14) 0.0325(8) Uani 1 1 d . . . . .
H118 H 0.155234 -0.023859 0.032719 0.039 Uiso 1 1 calc R U . . .
Cu2 Cu 0.45249(2) 0.22240(3) 0.38184(2) 0.01631(9) Uani 1 1 d . . . . .
O21 O 0.33465(18) 0.08973(18) 0.38613(10) 0.0225(4) Uani 1 1 d . . . . .
N21 N 0.64956(18) 0.23650(18) 0.38233(9) 0.0166(4) Uani 1 1 d . . . . .
N22 N 0.54601(19) 0.16491(19) 0.38081(8) 0.0152(4) Uani 1 1 d . . . . .
N23 N 0.3859(2) 0.2717(2) 0.43277(9) 0.0197(5) Uani 1 1 d . . . . .
N24 N 0.3983(2) 0.2559(2) 0.31839(9) 0.0205(5) Uani 1 1 d . . . . .
C21 C 0.666667 0.333333 0.38201(19) 0.0160(7) Uani 1 3 d S T P . .
C22 C 0.5192(2) 0.0690(2) 0.37756(10) 0.0161(5) Uani 1 1 d . . . . .
H22 H 0.571809 0.051727 0.376407 0.019 Uiso 1 1 calc R U . . .
C23 C 0.4142(2) -0.0132(2) 0.37557(11) 0.0182(5) Uani 1 1 d . . . . .
C24 C 0.3986(3) -0.1121(3) 0.3678(2) 0.0405(10) Uani 1 1 d . . . . .
H24 H 0.456447 -0.121088 0.365132 0.049 Uiso 1 1 calc R U . . .
C25 C 0.3010(3) -0.1971(3) 0.3640(3) 0.0597(19) Uani 1 1 d . . . . .
H25 H 0.291707 -0.263314 0.358425 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2168(3) -0.1825(3) 0.3684(2) 0.0439(13) Uani 1 1 d . . . . .
H26 H 0.149496 -0.239831 0.366085 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2293(2) -0.0870(3) 0.37607(14) 0.0238(6) Uani 1 1 d . . . . .
H27 H 0.170526 -0.079609 0.379206 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3283(2) 0.0010(2) 0.37941(11) 0.0158(5) Uani 1 1 d . . . . .
C29 C 0.4420(3) 0.3258(3) 0.46907(13) 0.0323(8) Uani 1 1 d . . . . .
H29 H 0.513030 0.347582 0.469437 0.039 Uiso 1 1 calc R U . . .
C210 C 0.4012(4) 0.3513(4) 0.50586(16) 0.0471(12) Uani 1 1 d . . . . .
H210 H 0.443135 0.388402 0.531258 0.056 Uiso 1 1 calc R U . . .
C211 C 0.2986(4) 0.3222(5) 0.50523(17) 0.0490(12) Uani 1 1 d . . . . .
H211 H 0.269234 0.340658 0.529720 0.059 Uiso 1 1 calc R U . . .
C212 C 0.2386(4) 0.2650(4) 0.46793(15) 0.0396(9) Uani 1 1 d . . . . .
H212 H 0.167557 0.243002 0.466720 0.048 Uiso 1 1 calc R U . . .
C213 C 0.2852(3) 0.2411(3) 0.43281(13) 0.0286(7) Uani 1 1 d . . . . .
H213 H 0.244357 0.201326 0.407646 0.034 Uiso 1 1 calc R U . . .
C214 C 0.4599(3) 0.3284(3) 0.28833(12) 0.0263(6) Uani 1 1 d . . . . .
H214 H 0.531782 0.362997 0.293403 0.032 Uiso 1 1 calc R U . . .
C215 C 0.4225(4) 0.3549(4) 0.25000(14) 0.0381(9) Uani 1 1 d . . . . .
H215 H 0.468036 0.407753 0.229787 0.046 Uiso 1 1 calc R U . . .
C216 C 0.3184(4) 0.3034(5) 0.24187(15) 0.0439(11) Uani 1 1 d . . . . .
H216 H 0.290986 0.321605 0.216479 0.053 Uiso 1 1 calc R U . . .
C217 C 0.2545(3) 0.2250(4) 0.27112(15) 0.0372(9) Uani 1 1 d . . . . .
H217 H 0.182849 0.186631 0.265464 0.045 Uiso 1 1 calc R U . . .
C218 C 0.2968(3) 0.2032(3) 0.30899(12) 0.0253(6) Uani 1 1 d . . . . .
H218 H 0.252726 0.149233 0.329058 0.030 Uiso 1 1 calc R U . . .
Cl1 Cl 0.000000 0.000000 -0.0536(3) 0.1190(17) Uani 1 3 d S T P . .
O11P O 0.000000 0.000000 -0.0031(4) 0.085(3) Uani 1 3 d S T P . .
O12P O 0.0820(7) -0.0047(7) -0.0696(4) 0.121(3) Uani 1 1 d . . . . .
Cl2 Cl 0.000000 0.000000 0.31348(9) 0.0441(4) Uani 1 3 d S T P . .
O21P O 0.0626(6) -0.0386(6) 0.3297(2) 0.089(2) Uani 1 1 d . . . . .
O22P O 0.000000 0.000000 0.2641(3) 0.0530(16) Uani 1 3 d S T P . .
Cl3 Cl 0.666667 0.333333 0.18728(11) 0.0521(6) Uani 1 3 d S T P . .
O31P O 0.666667 0.333333 0.2402(4) 0.073(2) Uani 1 3 d S T P A .
O32P O 0.5892(7) 0.2371(5) 0.1614(5) 0.084(5) Uani 0.62(2) 1 d . . P A 1
O33P O 0.6406(8) 0.2337(6) 0.1789(3) 0.035(3) Uani 0.38(2) 1 d . . P A 2
O1W1 O 0.6738(15) 0.4194(18) 0.5227(6) 0.066(5) Uani 0.262(9) 1 d . U P B 3
O1W2 O 0.653(5) 0.340(6) 0.5289(10) 0.027(10) Uiso 0.072(9) 1 d . U P B 4
O2W1 O 0.7527(13) 0.4467(14) 0.0154(11) 0.064(9) Uani 0.194(12) 1 d . . P C 3
O2W2 O 0.7115(19) 0.4004(14) 0.0521(7) 0.036(7) Uani 0.139(12) 1 d . . P C 4
C1PY C 0.7701(14) 0.3805(15) 0.7485(5) 0.131(5) Uani 0.8333 1 d . . P D 1
H1PY H 0.842818 0.414942 0.749370 0.157 Uiso 0.8333 1 calc R U P D 1
C2PY C 0.7197(17) 0.4370(13) 0.7479(5) 0.137(5) Uani 0.8333 1 d . . P D 1
H2PY H 0.758027 0.509781 0.747002 0.164 Uiso 0.8333 1 calc R U P D 1
N1PY N 0.7197(17) 0.4370(13) 0.7479(5) 0.137(5) Uani 0.1667 1 d . . P E 2
H3PY H 0.7580(17) 0.5098(13) 0.7470(5) 0.164 Uiso 0.1667 1 d . U P F 2
N2PY N 0.7701(14) 0.3805(15) 0.7485(5) 0.131(5) Uani 0.1667 1 d . . P E 2
H4PY H 0.8428(14) 0.4149(15) 0.7494(5) 0.157 Uiso 0.1667 1 d . U P G 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 O11 1.906(2) . ?
Cu1 N11 1.974(3) 3 ?
Cu1 N12 1.987(3) . ?
Cu1 N14 2.131(3) . ?
Cu1 N13 2.184(3) . ?
O11 C18 1.306(4) . ?
N11 C11 1.350(2) . ?
N11 N12 1.385(3) . ?
N12 C12 1.297(4) . ?
N13 C19 1.342(4) . ?
N13 C113 1.346(4) . ?
N14 C118 1.334(5) . ?
N14 C114 1.334(5) . ?
C12 C13 1.442(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(5) . ?
C13 C18 1.424(5) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(4) . ?
C17 H17 0.9500 . ?
C19 C110 1.386(5) . ?
C19 H19 0.9500 . ?
C110 C111 1.393(7) . ?
C110 H110 0.9500 . ?
C111 C112 1.391(8) . ?
C111 H111 0.9500 . ?
C112 C113 1.381(6) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C115 1.394(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.374(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.347(8) . ?
C116 H116 0.9500 . ?
C117 C118 1.393(6) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
Cu2 O21 1.901(2) . ?
Cu2 N21 1.979(2) 3_665 ?
Cu2 N22 1.989(3) . ?
Cu2 N23 2.119(3) . ?
Cu2 N24 2.175(3) . ?
O21 C28 1.307(4) . ?
N21 C21 1.348(2) . ?
N21 N22 1.384(3) . ?
N22 C22 1.295(4) . ?
N23 C29 1.342(5) . ?
N23 C213 1.347(4) . ?
N24 C214 1.342(4) . ?
N24 C218 1.352(4) . ?
C22 C23 1.443(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(5) . ?
C23 C28 1.417(4) . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.419(4) . ?
C27 H27 0.9500 . ?
C29 C210 1.379(6) . ?
C29 H29 0.9500 . ?
C210 C211 1.379(8) . ?
C210 H210 0.9500 . ?
C211 C212 1.398(8) . ?
C211 H211 0.9500 . ?
C212 C213 1.383(5) . ?
C212 H212 0.9500 . ?
C213 H213 0.9500 . ?
C214 C215 1.393(5) . ?
C214 H214 0.9500 . ?
C215 C216 1.378(7) . ?
C215 H215 0.9500 . ?
C216 C217 1.380(7) . ?
C216 H216 0.9500 . ?
C217 C218 1.391(5) . ?
C217 H217 0.9500 . ?
C218 H218 0.9500 . ?
Cl1 O12P 1.354(8) . ?
Cl1 O12P 1.354(8) 3 ?
Cl1 O12P 1.354(8) 2 ?
Cl1 O11P 1.467(14) . ?
Cl2 O21P 1.413(5) . ?
Cl2 O21P 1.413(5) 2 ?
Cl2 O21P 1.413(5) 3 ?
Cl2 O22P 1.433(8) . ?
Cl3 O33P 1.370(7) . ?
Cl3 O33P 1.371(7) 2_655 ?
Cl3 O33P 1.371(7) 3_665 ?
Cl3 O32P 1.528(9) . ?
Cl3 O32P 1.528(9) 2_655 ?
Cl3 O32P 1.528(9) 3_665 ?
Cl3 O31P 1.535(11) . ?
O2W2 O2W2 1.54(3) 3_665 ?
O2W2 O2W2 1.54(3) 2_655 ?
C1PY C2PY 1.31(2) 3_665 ?
C1PY C2PY 1.40(2) . ?
C1PY H1PY 0.9500 . ?
C2PY H2PY 0.9500 . ?
N1PY N2PY 1.40(2) . ?
N1PY H3PY 0.9500 . ?
N2PY H4PY 0.9500 . ?

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
O11 Cu1 N11 171.35(11) . 3 ?
O11 Cu1 N12 92.40(11) . . ?
N11 Cu1 N12 79.46(10) 3 . ?
O11 Cu1 N14 88.11(12) . . ?
N11 Cu1 N14 95.58(11) 3 . ?
N12 Cu1 N14 135.04(11) . . ?
O11 Cu1 N13 91.35(11) . . ?
N11 Cu1 N13 95.56(11) 3 . ?
N12 Cu1 N13 123.47(11) . . ?
N14 Cu1 N13 101.45(11) . . ?
C18 O11 Cu1 128.5(2) . . ?
C11 N11 N12 111.3(2) . . ?
C11 N11 Cu1 113.26(15) . 2 ?
N12 N11 Cu1 135.3(2) . 2 ?
C12 N12 N11 117.9(3) . . ?
C12 N12 Cu1 126.1(2) . . ?
N11 N12 Cu1 115.95(19) . . ?
C19 N13 C113 118.4(3) . . ?
C19 N13 Cu1 118.4(2) . . ?
C113 N13 Cu1 123.2(2) . . ?
C118 N14 C114 117.8(3) . . ?
C118 N14 Cu1 120.7(3) . . ?
C114 N14 Cu1 121.4(3) . . ?
N11 C11 N11 119.992(11) . 2 ?
N11 C11 N11 119.991(11) . 3 ?
N11 C11 N11 119.991(11) 2 3 ?
N12 C12 C13 124.4(3) . . ?
N12 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C18 119.5(3) . . ?
C14 C13 C12 116.6(3) . . ?
C18 C13 C12 123.9(3) . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.0(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
O11 C18 C17 118.5(3) . . ?
O11 C18 C13 123.9(3) . . ?
C17 C18 C13 117.5(3) . . ?
N13 C19 C110 123.0(3) . . ?
N13 C19 H19 118.5 . . ?
C110 C19 H19 118.5 . . ?
C19 C110 C111 118.0(4) . . ?
C19 C110 H110 121.0 . . ?
C111 C110 H110 121.0 . . ?
C112 C111 C110 119.4(4) . . ?
C112 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?
C113 C112 C111 118.6(4) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
N13 C113 C112 122.5(4) . . ?
N13 C113 H113 118.7 . . ?
C112 C113 H113 118.7 . . ?
N14 C114 C115 122.1(5) . . ?
N14 C114 H114 118.9 . . ?
C115 C114 H114 118.9 . . ?
C116 C115 C114 118.8(5) . . ?
C116 C115 H115 120.6 . . ?
C114 C115 H115 120.6 . . ?
C117 C116 C115 119.4(4) . . ?
C117 C116 H116 120.3 . . ?
C115 C116 H116 120.3 . . ?
C116 C117 C118 119.0(4) . . ?
C116 C117 H117 120.5 . . ?
C118 C117 H117 120.5 . . ?
N14 C118 C117 122.7(4) . . ?
N14 C118 H118 118.7 . . ?
C117 C118 H118 118.7 . . ?
O21 Cu2 N21 170.74(11) . 3_665 ?
O21 Cu2 N22 92.04(10) . . ?
N21 Cu2 N22 79.75(10) 3_665 . ?
O21 Cu2 N23 88.05(11) . . ?
N21 Cu2 N23 94.97(11) 3_665 . ?
N22 Cu2 N23 136.54(11) . . ?
O21 Cu2 N24 92.16(11) . . ?
N21 Cu2 N24 95.74(11) 3_665 . ?
N22 Cu2 N24 121.20(10) . . ?
N23 Cu2 N24 102.22(11) . . ?
C28 O21 Cu2 128.2(2) . . ?
C21 N21 N22 112.0(2) . . ?
C21 N21 Cu2 112.89(14) . 2_655 ?
N22 N21 Cu2 135.1(2) . 2_655 ?
C22 N22 N21 118.2(2) . . ?
C22 N22 Cu2 126.4(2) . . ?
N21 N22 Cu2 115.33(18) . . ?
C29 N23 C213 117.8(3) . . ?
C29 N23 Cu2 119.8(2) . . ?
C213 N23 Cu2 122.0(2) . . ?
C214 N24 C218 117.7(3) . . ?
C214 N24 Cu2 123.6(2) . . ?
C218 N24 Cu2 118.7(2) . . ?
N21 C21 N21 119.997(9) . 2_655 ?
N21 C21 N21 119.994(9) . 3_665 ?
N21 C21 N21 119.995(9) 2_655 3_665 ?
N22 C22 C23 123.8(3) . . ?
N22 C22 H22 118.1 . . ?
C23 C22 H22 118.1 . . ?
C24 C23 C28 119.4(3) . . ?
C24 C23 C22 116.5(3) . . ?
C28 C23 C22 124.0(3) . . ?
C25 C24 C23 121.9(4) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
O21 C28 C23 124.1(3) . . ?
O21 C28 C27 118.1(3) . . ?
C23 C28 C27 117.8(3) . . ?
N23 C29 C210 123.0(4) . . ?
N23 C29 H29 118.5 . . ?
C210 C29 H29 118.5 . . ?
C29 C210 C211 119.0(4) . . ?
C29 C210 H210 120.5 . . ?
C211 C210 H210 120.5 . . ?
C210 C211 C212 118.8(4) . . ?
C210 C211 H211 120.6 . . ?
C212 C211 H211 120.6 . . ?
C213 C212 C211 118.4(4) . . ?
C213 C212 H212 120.8 . . ?
C211 C212 H212 120.8 . . ?
N23 C213 C212 122.8(4) . . ?
N23 C213 H213 118.6 . . ?
C212 C213 H213 118.6 . . ?
N24 C214 C215 122.6(3) . . ?
N24 C214 H214 118.7 . . ?
C215 C214 H214 118.7 . . ?
C216 C215 C214 119.0(4) . . ?
C216 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
C215 C216 C217 119.1(4) . . ?
C215 C216 H216 120.4 . . ?
C217 C216 H216 120.4 . . ?
C216 C217 C218 118.9(4) . . ?
C216 C217 H217 120.6 . . ?
C218 C217 H217 120.6 . . ?
N24 C218 C217 122.6(3) . . ?
N24 C218 H218 118.7 . . ?
C217 C218 H218 118.7 . . ?
O12P Cl1 O12P 108.8(6) . 3 ?
O12P Cl1 O12P 108.8(6) . 2 ?
O12P Cl1 O12P 108.8(6) 3 2 ?
O12P Cl1 O11P 110.1(5) . . ?
O12P Cl1 O11P 110.1(5) 3 . ?
O12P Cl1 O11P 110.1(5) 2 . ?
O21P Cl2 O21P 109.4(3) . 2 ?
O21P Cl2 O21P 109.4(3) . 3 ?
O21P Cl2 O21P 109.4(3) 2 3 ?
O21P Cl2 O22P 109.5(3) . . ?
O21P Cl2 O22P 109.5(3) 2 . ?
O21P Cl2 O22P 109.5(3) 3 . ?
O33P Cl3 O33P 116.9(3) . 2_655 ?
O33P Cl3 O32P 80.8(5) . 2_655 ?
O33P Cl3 O32P 37.7(5) 2_655 2_655 ?
O33P Cl3 O32P 133.5(6) 3_665 2_655 ?
O32P Cl3 O32P 97.9(6) . 2_655 ?
O32P Cl3 O32P 97.9(6) . 3_665 ?
O32P Cl3 O32P 97.9(6) 2_655 3_665 ?
O33P Cl3 O31P 100.2(4) . . ?
O33P Cl3 O31P 100.2(4) 2_655 . ?
O33P Cl3 O31P 100.2(4) 3_665 . ?
O32P Cl3 O31P 119.4(5) . . ?
O32P Cl3 O31P 119.4(5) 2_655 . ?
O32P Cl3 O31P 119.4(5) 3_665 . ?
O2W2 O2W2 O2W2 60.001(3) 3_665 2_655 ?
C2PY C1PY C2PY 120(2) 3_665 . ?
C2PY C1PY H1PY 119.9 3_665 . ?
C2PY C1PY H1PY 119.9 . . ?
C1PY C2PY C1PY 120(2) 2_655 . ?
C1PY C2PY H2PY 120.1 2_655 . ?
C1PY C2PY H2PY 120.1 . . ?
N2PY N1PY H3PY 120.1(13) . . ?
N1PY N2PY H4PY 119.9(13) . . ?

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
C11 N11 N12 C12 -178.0(4) . . . . ?
Cu1 N11 N12 C12 -1.4(5) 2 . . . ?
C11 N11 N12 Cu1 0.0(4) . . . . ?
Cu1 N11 N12 Cu1 176.60(18) 2 . . . ?
N12 N11 C11 N11 177.8(3) . . . 2 ?
Cu1 N11 C11 N11 0.4(6) 2 . . 2 ?
N12 N11 C11 N11 -0.3(6) . . . 3 ?
Cu1 N11 C11 N11 -177.7(3) 2 . . 3 ?
N11 N12 C12 C13 178.1(3) . . . . ?
Cu1 N12 C12 C13 0.3(5) . . . . ?
N12 C12 C13 C14 -175.9(4) . . . . ?
N12 C12 C13 C18 2.6(6) . . . . ?
C18 C13 C14 C15 -0.4(8) . . . . ?
C12 C13 C14 C15 178.2(5) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
Cu1 O11 C18 C17 170.7(3) . . . . ?
Cu1 O11 C18 C13 -9.5(5) . . . . ?
C16 C17 C18 O11 -179.9(4) . . . . ?
C16 C17 C18 C13 0.3(6) . . . . ?
C14 C13 C18 O11 -179.5(4) . . . . ?
C12 C13 C18 O11 2.0(6) . . . . ?
C14 C13 C18 C17 0.3(6) . . . . ?
C12 C13 C18 C17 -178.2(3) . . . . ?
C113 N13 C19 C110 2.8(6) . . . . ?
Cu1 N13 C19 C110 -175.5(3) . . . . ?
N13 C19 C110 C111 -0.8(7) . . . . ?
C19 C110 C111 C112 -1.3(7) . . . . ?
C110 C111 C112 C113 1.3(8) . . . . ?
C19 N13 C113 C112 -2.8(6) . . . . ?
Cu1 N13 C113 C112 175.5(4) . . . . ?
C111 C112 C113 N13 0.8(8) . . . . ?
C118 N14 C114 C115 -1.8(8) . . . . ?
Cu1 N14 C114 C115 -178.0(5) . . . . ?
N14 C114 C115 C116 3.4(11) . . . . ?
C114 C115 C116 C117 -2.2(11) . . . . ?
C115 C116 C117 C118 -0.4(9) . . . . ?
C114 N14 C118 C117 -1.0(7) . . . . ?
Cu1 N14 C118 C117 175.2(4) . . . . ?
C116 C117 C118 N14 2.1(8) . . . . ?
C21 N21 N22 C22 175.1(3) . . . . ?
Cu2 N21 N22 C22 -1.4(4) 2_655 . . . ?
C21 N21 N22 Cu2 -3.0(4) . . . . ?
Cu2 N21 N22 Cu2 -179.41(18) 2_655 . . . ?
N22 N21 C21 N21 -178.6(3) . . . 2_655 ?
Cu2 N21 C21 N21 -1.3(6) 2_655 . . 2_655 ?
N22 N21 C21 N21 2.8(6) . . . 3_665 ?
Cu2 N21 C21 N21 -179.9(3) 2_655 . . 3_665 ?
N21 N22 C22 C23 -179.9(3) . . . . ?
Cu2 N22 C22 C23 -2.1(4) . . . . ?
N22 C22 C23 C24 174.3(4) . . . . ?
N22 C22 C23 C28 -3.5(5) . . . . ?
C28 C23 C24 C25 -0.3(8) . . . . ?
C22 C23 C24 C25 -178.2(6) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
C24 C25 C26 C27 0.5(11) . . . . ?
C25 C26 C27 C28 0.5(9) . . . . ?
Cu2 O21 C28 C23 12.0(5) . . . . ?
Cu2 O21 C28 C27 -168.4(3) . . . . ?
C24 C23 C28 O21 -179.3(4) . . . . ?
C22 C23 C28 O21 -1.5(5) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C22 C23 C28 C27 179.0(3) . . . . ?
C26 C27 C28 O21 179.1(4) . . . . ?
C26 C27 C28 C23 -1.3(6) . . . . ?
C213 N23 C29 C210 -0.3(7) . . . . ?
Cu2 N23 C29 C210 -173.0(4) . . . . ?
N23 C29 C210 C211 -1.5(9) . . . . ?
C29 C210 C211 C212 2.0(9) . . . . ?
C210 C211 C212 C213 -0.8(9) . . . . ?
C29 N23 C213 C212 1.5(6) . . . . ?
Cu2 N23 C213 C212 174.1(3) . . . . ?
C211 C212 C213 N23 -0.9(7) . . . . ?
C218 N24 C214 C215 4.0(6) . . . . ?
Cu2 N24 C214 C215 -174.1(3) . . . . ?
N24 C214 C215 C216 -1.5(7) . . . . ?
C214 C215 C216 C217 -1.9(8) . . . . ?
C215 C216 C217 C218 2.6(8) . . . . ?
C214 N24 C218 C217 -3.3(6) . . . . ?
Cu2 N24 C218 C217 174.9(3) . . . . ?
C216 C217 C218 N24 0.0(7) . . . . ?
C2PY C1PY C2PY C1PY 3(3) 3_665 . . 2_655 ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.099

