# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_L4Cu12H12
_database_code_depnum_ccdc_archive 'CCDC 2401031'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati, Chemistry Department
United States of America
;
_audit_update_record             
;
2024-11-06 deposited with the CCDC.	2024-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H160 Cu12 N4 P8, C7 H8'
_chemical_formula_sum            'C71 H168 Cu12 N4 P8'
_chemical_formula_weight         2088.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   30.2346(13)
_cell_length_b                   20.7857(10)
_cell_length_c                   30.2931(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19037.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             8720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    2.792
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 
loop, paratone 

initial color of the compound was yellow but over the course
of the data collection the crystal turned dark red.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Mo-microfocus 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon-II'
_diffrn_measurement_method       'ω-φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            863719
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.903
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23644
_reflns_number_gt                20460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 v2019.2-37 (Bruker, 2019)'
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2018, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
Data out to 0.75A resolution was used in the refinement.

Hydrides were located directly from the difference map, the
coordinates and isotropic displacement parameters were refined.
H-atoms bound to nitrogen were located directly from the difference
map and the coordinates were refined. All remaining H-atoms were
calculated and treated with a riding model.

No hydrogen bonding is observed.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+21.3912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23644
_refine_ls_number_parameters     949
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_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 0.49884(2) 0.27013(2) 0.31186(2) 0.02364(5) Uani 1 1 d . . . . .
Cu2 Cu 0.55455(2) 0.31755(2) 0.36349(2) 0.02056(5) Uani 1 1 d . . . . .
Cu3 Cu 0.55453(2) 0.19694(2) 0.36508(2) 0.02215(5) Uani 1 1 d . . . . .
Cu4 Cu 0.51828(2) 0.24481(2) 0.43187(2) 0.01864(5) Uani 1 1 d . . . . .
Cu5 Cu 0.46871(2) 0.19050(2) 0.37369(2) 0.01816(5) Uani 1 1 d . . . . .
Cu6 Cu 0.46911(2) 0.32058(2) 0.38287(2) 0.01863(5) Uani 1 1 d . . . . .
Cu7 Cu 0.37496(2) 0.34041(2) 0.40276(2) 0.01998(5) Uani 1 1 d . . . . .
Cu8 Cu 0.33722(2) 0.24725(2) 0.43945(2) 0.02106(5) Uani 1 1 d . . . . .
Cu9 Cu 0.32395(2) 0.24812(2) 0.35859(2) 0.01994(5) Uani 1 1 d . . . . .
Cu10 Cu 0.37821(2) 0.16241(2) 0.38175(2) 0.01924(5) Uani 1 1 d . . . . .
Cu11 Cu 0.40864(2) 0.26215(2) 0.34264(2) 0.01796(5) Uani 1 1 d . . . . .
Cu12 Cu 0.42299(2) 0.24726(2) 0.43053(2) 0.01776(4) Uani 1 1 d . . . . .
H123 H 0.5535(10) 0.2497(13) 0.3227(10) 0.055(9) Uiso 1 1 d . . . . .
H126 H 0.5047(9) 0.3448(13) 0.3450(9) 0.049(8) Uiso 1 1 d . . . . .
H151 H 0.4557(9) 0.2194(14) 0.3246(9) 0.054(8) Uiso 1 1 d . . . . .
H234 H 0.5671(9) 0.2637(12) 0.4040(9) 0.043(7) Uiso 1 1 d . . . . .
H345 H 0.5151(9) 0.1687(13) 0.4007(9) 0.045(7) Uiso 1 1 d . . . . .
H461 H 0.4715(8) 0.2917(13) 0.4336(8) 0.042(7) Uiso 1 1 d . . . . .
H511 H 0.4262(9) 0.1731(13) 0.4113(9) 0.047(8) Uiso 1 1 d . . . . .
H671 H 0.4148(8) 0.3360(13) 0.3625(8) 0.041(7) Uiso 1 1 d . . . . .
H781 H 0.3841(8) 0.2883(12) 0.4543(8) 0.040(7) Uiso 1 1 d . . . . .
H789 H 0.3225(9) 0.3059(14) 0.3987(9) 0.052(8) Uiso 1 1 d . . . . .
H891 H 0.3271(9) 0.1880(13) 0.4012(9) 0.046(8) Uiso 1 1 d . . . . .
H911 H 0.3678(9) 0.2140(13) 0.3299(9) 0.044(7) Uiso 1 1 d . . . . .
P1 P 0.48276(2) 0.29636(3) 0.24150(2) 0.03597(13) Uani 1 1 d . . . . .
P2 P 0.60112(2) 0.40185(2) 0.35820(2) 0.02322(10) Uani 1 1 d . . . . .
P3 P 0.60104(2) 0.11293(3) 0.35746(2) 0.03125(12) Uani 1 1 d . . . . .
P4 P 0.52931(2) 0.22711(2) 0.50423(2) 0.02406(10) Uani 1 1 d . . . . .
P5 P 0.37584(2) 0.44600(2) 0.41939(2) 0.02500(10) Uani 1 1 d . . . . .
P6 P 0.29905(2) 0.23592(3) 0.50234(2) 0.02697(11) Uani 1 1 d . . . . .
P7 P 0.26816(2) 0.25255(2) 0.30963(2) 0.02427(10) Uani 1 1 d . . . . .
P8 P 0.38177(2) 0.05812(2) 0.36149(2) 0.02610(11) Uani 1 1 d . . . . .
N1 N 0.57958(6) 0.36687(10) 0.25195(6) 0.0339(4) Uani 1 1 d . . . . .
H1 H 0.5637(9) 0.3600(13) 0.2738(9) 0.041 Uiso 1 1 d . U . . .
N2 N 0.61722(8) 0.15648(12) 0.46271(8) 0.0505(6) Uani 1 1 d . . . . .
H2 H 0.5914(11) 0.1632(15) 0.4476(10) 0.061 Uiso 1 1 d . U . . .
N3 N 0.29169(6) 0.39325(9) 0.48191(6) 0.0328(4) Uani 1 1 d . . . . .
H3 H 0.3130(9) 0.3702(13) 0.4746(9) 0.039 Uiso 1 1 d . U . . .
N4 N 0.28098(6) 0.09471(9) 0.32742(6) 0.0299(4) Uani 1 1 d . . . . .
H4 H 0.3012(8) 0.1228(12) 0.3293(8) 0.036 Uiso 1 1 d . U . . .
C1 C 0.52787(8) 0.31297(16) 0.20115(8) 0.0495(7) Uani 1 1 d . . . . .
H1A H 0.526863 0.279780 0.177730 0.059 Uiso 1 1 calc R U . . .
H1B H 0.522117 0.355103 0.187039 0.059 Uiso 1 1 calc R U . . .
C2 C 0.57428(8) 0.31398(14) 0.22087(7) 0.0419(6) Uani 1 1 d . . . . .
H2A H 0.579947 0.272735 0.236212 0.050 Uiso 1 1 calc R U . . .
H2B H 0.596270 0.318380 0.196852 0.050 Uiso 1 1 calc R U . . .
C3 C 0.62445(7) 0.37056(12) 0.26939(7) 0.0335(5) Uani 1 1 d . . . . .
H3A H 0.645278 0.380317 0.245080 0.040 Uiso 1 1 calc R U . . .
H3B H 0.632812 0.328452 0.282180 0.040 Uiso 1 1 calc R U . . .
C4 C 0.62798(7) 0.42233(11) 0.30465(7) 0.0331(5) Uani 1 1 d . . . . .
H4A H 0.614463 0.462344 0.293145 0.040 Uiso 1 1 calc R U . . .
H4B H 0.659674 0.431245 0.310134 0.040 Uiso 1 1 calc R U . . .
C5 C 0.44699(8) 0.36808(14) 0.23316(8) 0.0477(7) Uani 1 1 d . . . . .
H5A H 0.444804 0.376036 0.200673 0.057 Uiso 1 1 calc R U . . .
C6 C 0.46800(10) 0.42665(15) 0.25397(12) 0.0654(9) Uani 1 1 d . . . . .
H6A H 0.498112 0.431929 0.242542 0.098 Uiso 1 1 calc R U . . .
H6B H 0.469062 0.421126 0.286077 0.098 Uiso 1 1 calc R U . . .
H6C H 0.450467 0.464895 0.246777 0.098 Uiso 1 1 calc R U . . .
C7 C 0.40021(9) 0.35836(15) 0.25078(9) 0.0518(7) Uani 1 1 d . . . . .
H7A H 0.386199 0.322398 0.235217 0.078 Uiso 1 1 calc R U . . .
H7B H 0.382899 0.397612 0.246014 0.078 Uiso 1 1 calc R U . . .
H7C H 0.401465 0.348823 0.282439 0.078 Uiso 1 1 calc R U . . .
C8 C 0.45165(9) 0.23004(16) 0.21504(8) 0.0523(7) Uani 1 1 d . . . . .
H8A H 0.426534 0.219424 0.235243 0.063 Uiso 1 1 calc R U . . .
C9 C 0.48068(11) 0.17134(17) 0.21335(10) 0.0645(9) Uani 1 1 d . . . . .
H9A H 0.493510 0.163607 0.242580 0.097 Uiso 1 1 calc R U . . .
H9B H 0.504461 0.178162 0.191869 0.097 Uiso 1 1 calc R U . . .
H9C H 0.462993 0.133996 0.204497 0.097 Uiso 1 1 calc R U . . .
C10 C 0.43115(11) 0.2459(2) 0.16999(10) 0.0789(12) Uani 1 1 d . . . . .
H10A H 0.411589 0.283233 0.172912 0.118 Uiso 1 1 calc R U . . .
H10B H 0.414053 0.208856 0.159485 0.118 Uiso 1 1 calc R U . . .
H10C H 0.454699 0.255651 0.148801 0.118 Uiso 1 1 calc R U . . .
C11 C 0.57519(7) 0.47978(10) 0.37403(8) 0.0325(5) Uani 1 1 d . . . . .
H11A H 0.562485 0.473776 0.404233 0.039 Uiso 1 1 calc R U . . .
C12 C 0.53657(8) 0.49484(12) 0.34338(9) 0.0419(6) Uani 1 1 d . . . . .
H12A H 0.515717 0.458739 0.343499 0.063 Uiso 1 1 calc R U . . .
H12B H 0.547648 0.501615 0.313338 0.063 Uiso 1 1 calc R U . . .
H12C H 0.521507 0.533839 0.353602 0.063 Uiso 1 1 calc R U . . .
C13 C 0.60689(9) 0.53708(12) 0.37673(9) 0.0462(6) Uani 1 1 d . . . . .
H13A H 0.630287 0.527745 0.398175 0.069 Uiso 1 1 calc R U . . .
H13B H 0.590555 0.575459 0.386075 0.069 Uiso 1 1 calc R U . . .
H13C H 0.620104 0.544710 0.347657 0.069 Uiso 1 1 calc R U . . .
C14 C 0.65007(7) 0.39675(11) 0.39457(7) 0.0321(5) Uani 1 1 d . . . . .
H14A H 0.669117 0.435370 0.389461 0.039 Uiso 1 1 calc R U . . .
C15 C 0.63626(8) 0.39521(13) 0.44312(8) 0.0423(6) Uani 1 1 d . . . . .
H15A H 0.620947 0.435310 0.450592 0.063 Uiso 1 1 calc R U . . .
H15B H 0.662597 0.390655 0.461726 0.063 Uiso 1 1 calc R U . . .
H15C H 0.616403 0.358684 0.448163 0.063 Uiso 1 1 calc R U . . .
C16 C 0.67631(8) 0.33648(13) 0.38257(9) 0.0444(6) Uani 1 1 d . . . . .
H16A H 0.685947 0.339239 0.351745 0.067 Uiso 1 1 calc R U . . .
H16B H 0.657562 0.298428 0.386445 0.067 Uiso 1 1 calc R U . . .
H16C H 0.702246 0.333076 0.401828 0.067 Uiso 1 1 calc R U . . .
C17 C 0.64529(8) 0.09938(14) 0.39884(11) 0.0541(8) Uani 1 1 d . . . . .
H17A H 0.638545 0.059181 0.415022 0.065 Uiso 1 1 calc R U . . .
H17B H 0.673513 0.092648 0.382928 0.065 Uiso 1 1 calc R U . . .
C18 C 0.65174(9) 0.15116(16) 0.43126(11) 0.0568(8) Uani 1 1 d . . . . .
H18A H 0.679920 0.143594 0.447063 0.068 Uiso 1 1 calc R U . . .
H18B H 0.654441 0.192543 0.415307 0.068 Uiso 1 1 calc R U . . .
C19 C 0.62172(8) 0.21054(14) 0.49316(10) 0.0488(6) Uani 1 1 d . . . . .
H19A H 0.621481 0.251263 0.476212 0.059 Uiso 1 1 calc R U . . .
H19B H 0.650506 0.207402 0.508593 0.059 Uiso 1 1 calc R U . . .
C20 C 0.58558(8) 0.21183(13) 0.52625(8) 0.0414(6) Uani 1 1 d . . . . .
H20A H 0.592460 0.245503 0.548316 0.050 Uiso 1 1 calc R U . . .
H20B H 0.585293 0.170013 0.541897 0.050 Uiso 1 1 calc R U . . .
C21 C 0.57534(8) 0.03176(11) 0.35606(9) 0.0388(5) Uani 1 1 d . . . . .
H21A H 0.554094 0.031637 0.330764 0.047 Uiso 1 1 calc R U . . .
C22 C 0.54830(9) 0.01975(13) 0.39763(10) 0.0477(6) Uani 1 1 d . . . . .
H22A H 0.527775 0.055615 0.402242 0.072 Uiso 1 1 calc R U . . .
H22B H 0.568183 0.016216 0.423064 0.072 Uiso 1 1 calc R U . . .
H22C H 0.531536 -0.020315 0.394346 0.072 Uiso 1 1 calc R U . . .
C23 C 0.60812(10) -0.02325(14) 0.34783(12) 0.0617(8) Uani 1 1 d . . . . .
H23A H 0.622469 -0.017113 0.319132 0.093 Uiso 1 1 calc R U . . .
H23B H 0.592256 -0.064361 0.347951 0.093 Uiso 1 1 calc R U . . .
H23C H 0.630580 -0.023418 0.371157 0.093 Uiso 1 1 calc R U . . .
C24 C 0.49736(7) 0.16073(10) 0.53019(7) 0.0311(4) Uani 1 1 d . . . . .
H24A H 0.508571 0.154420 0.560946 0.037 Uiso 1 1 calc R U . . .
C25 C 0.63306(10) 0.11650(15) 0.30559(11) 0.0581(8) Uani 1 1 d . . . . .
H25A H 0.653442 0.078653 0.304298 0.070 Uiso 1 1 calc R U . . .
C26 C 0.60268(14) 0.11467(18) 0.26612(10) 0.0757(11) Uani 1 1 d . . . . .
H26A H 0.587349 0.073154 0.265182 0.114 Uiso 1 1 calc R U . . .
H26B H 0.620041 0.120262 0.239079 0.114 Uiso 1 1 calc R U . . .
H26C H 0.580894 0.149421 0.268471 0.114 Uiso 1 1 calc R U . . .
C27 C 0.50559(9) 0.09896(11) 0.50416(9) 0.0435(6) Uani 1 1 d . . . . .
H27A H 0.537501 0.092169 0.500919 0.065 Uiso 1 1 calc R U . . .
H27B H 0.492003 0.102636 0.474896 0.065 Uiso 1 1 calc R U . . .
H27C H 0.492551 0.062452 0.519955 0.065 Uiso 1 1 calc R U . . .
C28 C 0.44805(8) 0.17488(12) 0.53247(8) 0.0412(5) Uani 1 1 d . . . . .
H28A H 0.442943 0.211851 0.551884 0.062 Uiso 1 1 calc R U . . .
H28B H 0.432466 0.137225 0.544166 0.062 Uiso 1 1 calc R U . . .
H28C H 0.436988 0.184682 0.502812 0.062 Uiso 1 1 calc R U . . .
C29 C 0.66057(11) 0.17807(18) 0.30653(13) 0.0782(11) Uani 1 1 d . . . . .
H29A H 0.682140 0.175651 0.330618 0.117 Uiso 1 1 calc R U . . .
H29B H 0.641066 0.215107 0.311192 0.117 Uiso 1 1 calc R U . . .
H29C H 0.676171 0.182984 0.278369 0.117 Uiso 1 1 calc R U . . .
C30 C 0.51229(8) 0.29986(11) 0.53532(7) 0.0360(5) Uani 1 1 d . . . . .
H30A H 0.480133 0.306611 0.529135 0.043 Uiso 1 1 calc R U . . .
C31 C 0.53666(9) 0.35843(11) 0.51700(8) 0.0413(5) Uani 1 1 d . . . . .
H31A H 0.532410 0.360613 0.484967 0.062 Uiso 1 1 calc R U . . .
H31B H 0.568291 0.354681 0.523591 0.062 Uiso 1 1 calc R U . . .
H31C H 0.524922 0.397586 0.530699 0.062 Uiso 1 1 calc R U . . .
C32 C 0.51726(13) 0.29619(16) 0.58547(8) 0.0638(9) Uani 1 1 d . . . . .
H32A H 0.502542 0.257348 0.596443 0.096 Uiso 1 1 calc R U . . .
H32B H 0.503702 0.334233 0.598972 0.096 Uiso 1 1 calc R U . . .
H32C H 0.548728 0.294652 0.593163 0.096 Uiso 1 1 calc R U . . .
C33 C 0.32605(8) 0.48554(11) 0.44330(9) 0.0397(5) Uani 1 1 d . . . . .
H33A H 0.333796 0.502463 0.472853 0.048 Uiso 1 1 calc R U . . .
H33B H 0.318078 0.522713 0.424481 0.048 Uiso 1 1 calc R U . . .
C34 C 0.28569(7) 0.44232(11) 0.44785(8) 0.0365(5) Uani 1 1 d . . . . .
H34A H 0.259613 0.469004 0.455292 0.044 Uiso 1 1 calc R U . . .
H34B H 0.279813 0.421023 0.419210 0.044 Uiso 1 1 calc R U . . .
C35 C 0.25266(7) 0.35202(12) 0.48494(8) 0.0358(5) Uani 1 1 d . . . . .
H35A H 0.246630 0.332818 0.455645 0.043 Uiso 1 1 calc R U . . .
H35B H 0.226753 0.378506 0.493276 0.043 Uiso 1 1 calc R U . . .
C36 C 0.25861(7) 0.29837(12) 0.51874(8) 0.0365(5) Uani 1 1 d . . . . .
H36A H 0.229612 0.277552 0.523870 0.044 Uiso 1 1 calc R U . . .
H36B H 0.268289 0.317625 0.547029 0.044 Uiso 1 1 calc R U . . .
C37 C 0.41904(7) 0.47301(10) 0.45874(7) 0.0298(4) Uani 1 1 d . . . . .
H37A H 0.413717 0.519358 0.465812 0.036 Uiso 1 1 calc R U . . .
C38 C 0.46543(7) 0.46649(11) 0.43934(8) 0.0341(5) Uani 1 1 d . . . . .
H38A H 0.468460 0.495400 0.413967 0.051 Uiso 1 1 calc R U . . .
H38B H 0.470226 0.421985 0.429785 0.051 Uiso 1 1 calc R U . . .
H38C H 0.487388 0.477891 0.461816 0.051 Uiso 1 1 calc R U . . .
C39 C 0.41494(9) 0.43416(12) 0.50131(8) 0.0407(5) Uani 1 1 d . . . . .
H39A H 0.384633 0.437394 0.512560 0.061 Uiso 1 1 calc R U . . .
H39B H 0.435572 0.451169 0.523364 0.061 Uiso 1 1 calc R U . . .
H39C H 0.421989 0.388969 0.495336 0.061 Uiso 1 1 calc R U . . .
C40 C 0.38684(8) 0.49397(10) 0.36891(8) 0.0343(5) Uani 1 1 d . . . . .
H40A H 0.415675 0.478355 0.356802 0.041 Uiso 1 1 calc R U . . .
C41 C 0.35164(9) 0.47806(12) 0.33421(9) 0.0464(6) Uani 1 1 d . . . . .
H41A H 0.350525 0.431404 0.329689 0.070 Uiso 1 1 calc R U . . .
H41B H 0.359151 0.499302 0.306317 0.070 Uiso 1 1 calc R U . . .
H41C H 0.322723 0.493302 0.344422 0.070 Uiso 1 1 calc R U . . .
C42 C 0.39170(10) 0.56651(11) 0.37548(10) 0.0490(6) Uani 1 1 d . . . . .
H42A H 0.415012 0.574951 0.397199 0.074 Uiso 1 1 calc R U . . .
H42B H 0.363664 0.584369 0.386125 0.074 Uiso 1 1 calc R U . . .
H42C H 0.399551 0.586742 0.347327 0.074 Uiso 1 1 calc R U . . .
C43 C 0.33410(8) 0.22885(12) 0.55230(7) 0.0342(5) Uani 1 1 d . . . . .
H43A H 0.355887 0.193708 0.546356 0.041 Uiso 1 1 calc R U . . .
C44 C 0.36091(8) 0.29077(13) 0.55866(8) 0.0396(5) Uani 1 1 d . . . . .
H44A H 0.378221 0.299457 0.531968 0.059 Uiso 1 1 calc R U . . .
H44B H 0.380920 0.285663 0.583872 0.059 Uiso 1 1 calc R U . . .
H44C H 0.340733 0.326771 0.564212 0.059 Uiso 1 1 calc R U . . .
C45 C 0.30955(10) 0.21043(16) 0.59494(8) 0.0519(7) Uani 1 1 d . . . . .
H45A H 0.295260 0.168492 0.591051 0.078 Uiso 1 1 calc R U . . .
H45B H 0.287066 0.243014 0.601508 0.078 Uiso 1 1 calc R U . . .
H45C H 0.330679 0.208052 0.619412 0.078 Uiso 1 1 calc R U . . .
C46 C 0.26481(8) 0.16183(12) 0.50350(8) 0.0408(6) Uani 1 1 d . . . . .
H46A H 0.249096 0.159410 0.532504 0.049 Uiso 1 1 calc R U . . .
C47 C 0.29416(11) 0.10296(13) 0.49857(10) 0.0533(7) Uani 1 1 d . . . . .
H47A H 0.314089 0.099949 0.524004 0.080 Uiso 1 1 calc R U . . .
H47B H 0.311617 0.106687 0.471436 0.080 Uiso 1 1 calc R U . . .
H47C H 0.275713 0.064247 0.497102 0.080 Uiso 1 1 calc R U . . .
C48 C 0.23051(9) 0.16519(15) 0.46658(9) 0.0531(7) Uani 1 1 d . . . . .
H48A H 0.211245 0.202486 0.471274 0.080 Uiso 1 1 calc R U . . .
H48B H 0.212674 0.125816 0.466668 0.080 Uiso 1 1 calc R U . . .
H48C H 0.245583 0.169419 0.438086 0.080 Uiso 1 1 calc R U . . .
C49 C 0.23457(7) 0.18055(10) 0.29670(7) 0.0306(4) Uani 1 1 d . . . . .
H49A H 0.203153 0.193514 0.294278 0.037 Uiso 1 1 calc R U . . .
H49B H 0.243855 0.163502 0.267630 0.037 Uiso 1 1 calc R U . . .
C50 C 0.23841(7) 0.12707(10) 0.33091(8) 0.0315(4) Uani 1 1 d . . . . .
H50A H 0.235141 0.145487 0.360874 0.038 Uiso 1 1 calc R U . . .
H50B H 0.214333 0.095471 0.326388 0.038 Uiso 1 1 calc R U . . .
C51 C 0.28739(7) 0.04883(10) 0.36339(8) 0.0342(5) Uani 1 1 d . . . . .
H51A H 0.261957 0.018880 0.364439 0.041 Uiso 1 1 calc R U . . .
H51B H 0.288527 0.072305 0.391802 0.041 Uiso 1 1 calc R U . . .
C52 C 0.32995(7) 0.01056(10) 0.35740(9) 0.0382(5) Uani 1 1 d . . . . .
H52A H 0.329125 -0.010525 0.328114 0.046 Uiso 1 1 calc R U . . .
H52B H 0.330793 -0.023828 0.379997 0.046 Uiso 1 1 calc R U . . .
C53 C 0.28717(7) 0.27929(11) 0.25416(7) 0.0344(5) Uani 1 1 d . . . . .
H53A H 0.305238 0.318993 0.258927 0.041 Uiso 1 1 calc R U . . .
C54 C 0.31812(9) 0.22927(14) 0.23438(8) 0.0456(6) Uani 1 1 d . . . . .
H54A H 0.341751 0.219486 0.255477 0.068 Uiso 1 1 calc R U . . .
H54B H 0.331064 0.246151 0.207080 0.068 Uiso 1 1 calc R U . . .
H54C H 0.301460 0.189961 0.227849 0.068 Uiso 1 1 calc R U . . .
C55 C 0.25076(9) 0.29730(15) 0.22127(9) 0.0531(7) Uani 1 1 d . . . . .
H55A H 0.233596 0.333496 0.232951 0.080 Uiso 1 1 calc R U . . .
H55B H 0.231186 0.260300 0.216743 0.080 Uiso 1 1 calc R U . . .
H55C H 0.264183 0.309630 0.193067 0.080 Uiso 1 1 calc R U . . .
C56 C 0.22420(8) 0.31096(13) 0.32351(9) 0.0451(6) Uani 1 1 d . . . . .
H56A H 0.201998 0.311354 0.299045 0.054 Uiso 1 1 calc R U . . .
C57 C 0.20115(10) 0.29032(19) 0.36588(11) 0.0673(10) Uani 1 1 d . . . . .
H57A H 0.186277 0.249002 0.361130 0.101 Uiso 1 1 calc R U . . .
H57B H 0.179255 0.322873 0.374264 0.101 Uiso 1 1 calc R U . . .
H57C H 0.223059 0.285804 0.389511 0.101 Uiso 1 1 calc R U . . .
C58 C 0.24465(11) 0.37809(13) 0.32732(12) 0.0674(10) Uani 1 1 d . . . . .
H58A H 0.256261 0.391322 0.298513 0.101 Uiso 1 1 calc R U . . .
H58B H 0.268771 0.377181 0.348920 0.101 Uiso 1 1 calc R U . . .
H58C H 0.222005 0.408756 0.336968 0.101 Uiso 1 1 calc R U . . .
C59 C 0.40786(7) 0.03933(11) 0.30754(8) 0.0358(5) Uani 1 1 d . . . . .
H59A H 0.403272 -0.007421 0.301232 0.043 Uiso 1 1 calc R U . . .
C60 C 0.45761(8) 0.05260(13) 0.30802(9) 0.0443(6) Uani 1 1 d . . . . .
H60A H 0.471867 0.024892 0.329990 0.066 Uiso 1 1 calc R U . . .
H60B H 0.462818 0.097798 0.315609 0.066 Uiso 1 1 calc R U . . .
H60C H 0.470011 0.043602 0.278779 0.066 Uiso 1 1 calc R U . . .
C61 C 0.38493(9) 0.07824(13) 0.27126(8) 0.0435(6) Uani 1 1 d . . . . .
H61A H 0.353232 0.068390 0.271232 0.065 Uiso 1 1 calc R U . . .
H61B H 0.397661 0.066969 0.242535 0.065 Uiso 1 1 calc R U . . .
H61C H 0.389213 0.124272 0.276795 0.065 Uiso 1 1 calc R U . . .
C62 C 0.41467(8) 0.01099(11) 0.40163(8) 0.0376(5) Uani 1 1 d . . . . .
H62A H 0.444793 0.030806 0.402422 0.045 Uiso 1 1 calc R U . . .
C63 C 0.39504(10) 0.01886(13) 0.44789(9) 0.0521(7) Uani 1 1 d . . . . .
H63A H 0.393529 0.064677 0.455361 0.078 Uiso 1 1 calc R U . . .
H63B H 0.413789 -0.003453 0.469382 0.078 Uiso 1 1 calc R U . . .
H63C H 0.365221 0.000383 0.448545 0.078 Uiso 1 1 calc R U . . .
C64 C 0.42107(10) -0.05996(12) 0.38942(11) 0.0556(8) Uani 1 1 d . . . . .
H64A H 0.434420 -0.062999 0.360020 0.083 Uiso 1 1 calc R U . . .
H64B H 0.392326 -0.081752 0.389349 0.083 Uiso 1 1 calc R U . . .
H64C H 0.440553 -0.080492 0.411102 0.083 Uiso 1 1 calc R U . . .
C71 C 0.76410(17) 0.4935(2) 0.27281(14) 0.1048(16) Uani 1 1 d . . . . .
H71S H 0.736400 0.491540 0.256068 0.157 Uiso 1 1 calc R U . . .
H71B H 0.778877 0.451618 0.271662 0.157 Uiso 1 1 calc R U . . .
H71C H 0.783438 0.526394 0.259930 0.157 Uiso 1 1 calc R U . . .
C72 C 0.75484(11) 0.50954(17) 0.31722(12) 0.0672(9) Uani 1 1 d . . . . .
C73 C 0.76645(9) 0.47010(13) 0.35203(10) 0.0482(6) Uani 1 1 d . . . . .
H73A H 0.781847 0.430849 0.347332 0.058 Uiso 1 1 calc R U . . .
C74 C 0.75453(12) 0.4905(2) 0.39490(15) 0.0806(11) Uani 1 1 d . . . . .
H74A H 0.761825 0.462390 0.418550 0.097 Uiso 1 1 calc R U . . .
C75 C 0.73451(12) 0.5439(2) 0.40523(14) 0.0860(14) Uani 1 1 d . . . . .
H75A H 0.728215 0.556167 0.434780 0.103 Uiso 1 1 calc R U . . .
C76 C 0.72269(13) 0.5832(2) 0.36698(17) 0.0889(13) Uani 1 1 d . . . . .
H76A H 0.707865 0.622912 0.371667 0.107 Uiso 1 1 calc R U . . .
C77 C 0.73193(12) 0.56535(16) 0.32595(16) 0.0781(11) Uani 1 1 d . . . . .
H77A H 0.722539 0.591652 0.302074 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P1 2.2531(6) . ?
Cu1 Cu2 2.5011(3) . ?
Cu1 Cu6 2.5562(3) . ?
Cu1 Cu5 2.6604(3) . ?
Cu1 Cu3 2.7835(3) . ?
Cu1 Cu11 2.8867(3) . ?
Cu2 P2 2.2535(5) . ?
Cu2 Cu3 2.5074(4) . ?
Cu2 Cu6 2.6499(3) . ?
Cu2 Cu4 2.7892(3) . ?
Cu3 P3 2.2539(6) . ?
Cu3 Cu4 2.5071(3) . ?
Cu3 Cu5 2.6112(3) . ?
Cu4 P4 2.2475(5) . ?
Cu4 Cu5 2.5742(3) . ?
Cu4 Cu6 2.6256(3) . ?
Cu4 Cu12 2.8817(3) . ?
Cu5 Cu12 2.5035(3) . ?
Cu5 Cu11 2.5301(3) . ?
Cu5 Cu6 2.7181(3) . ?
Cu5 Cu10 2.8086(3) . ?
Cu6 Cu11 2.5105(3) . ?
Cu6 Cu12 2.5202(3) . ?
Cu6 Cu7 2.9389(3) . ?
Cu7 P5 2.2521(5) . ?
Cu7 Cu8 2.5072(3) . ?
Cu7 Cu12 2.5624(3) . ?
Cu7 Cu11 2.6459(3) . ?
Cu7 Cu9 2.8015(3) . ?
Cu8 P6 2.2397(5) . ?
Cu8 Cu9 2.4823(3) . ?
Cu8 Cu12 2.6073(3) . ?
Cu8 Cu10 2.7751(3) . ?
Cu9 P7 2.2479(5) . ?
Cu9 Cu10 2.5212(3) . ?
Cu9 Cu11 2.6222(3) . ?
Cu10 P8 2.2557(5) . ?
Cu10 Cu11 2.5588(3) . ?
Cu10 Cu12 2.6699(3) . ?
Cu11 Cu12 2.7153(3) . ?
P1 C8 1.851(3) . ?
P1 C5 1.859(3) . ?
P1 C1 1.864(2) . ?
P2 C14 1.848(2) . ?
P2 C11 1.862(2) . ?
P2 C4 1.864(2) . ?
P3 C25 1.847(3) . ?
P3 C17 1.855(3) . ?
P3 C21 1.858(2) . ?
P4 C30 1.854(2) . ?
P4 C20 1.855(2) . ?
P4 C24 1.859(2) . ?
P5 C37 1.855(2) . ?
P5 C40 1.856(2) . ?
P5 C33 1.862(2) . ?
P6 C36 1.851(2) . ?
P6 C43 1.853(2) . ?
P6 C46 1.856(2) . ?
P7 C56 1.848(2) . ?
P7 C49 1.851(2) . ?
P7 C53 1.861(2) . ?
P8 C62 1.851(2) . ?
P8 C59 1.856(2) . ?
P8 C52 1.857(2) . ?
N1 C2 1.456(3) . ?
N1 C3 1.458(3) . ?
N2 C18 1.417(4) . ?
N2 C19 1.460(4) . ?
N3 C35 1.461(3) . ?
N3 C34 1.462(3) . ?
N4 C50 1.456(3) . ?
N4 C51 1.461(3) . ?
C1 C2 1.525(3) . ?
C3 C4 1.520(3) . ?
C5 C6 1.511(4) . ?
C5 C7 1.525(4) . ?
C8 C9 1.504(5) . ?
C8 C10 1.535(4) . ?
C11 C12 1.524(3) . ?
C11 C13 1.531(3) . ?
C14 C16 1.527(3) . ?
C14 C15 1.529(3) . ?
C17 C18 1.470(4) . ?
C19 C20 1.483(4) . ?
C21 C22 1.522(4) . ?
C21 C23 1.534(3) . ?
C24 C28 1.521(3) . ?
C24 C27 1.527(3) . ?
C25 C26 1.508(5) . ?
C25 C29 1.527(4) . ?
C30 C31 1.528(3) . ?
C30 C32 1.529(3) . ?
C33 C34 1.522(3) . ?
C35 C36 1.525(3) . ?
C37 C39 1.526(3) . ?
C37 C38 1.527(3) . ?
C40 C42 1.528(3) . ?
C40 C41 1.532(3) . ?
C43 C44 1.533(3) . ?
C43 C45 1.538(3) . ?
C46 C47 1.519(4) . ?
C46 C48 1.527(4) . ?
C49 C50 1.524(3) . ?
C51 C52 1.523(3) . ?
C53 C54 1.522(4) . ?
C53 C55 1.531(3) . ?
C56 C57 1.522(4) . ?
C56 C58 1.531(4) . ?
C59 C60 1.529(3) . ?
C59 C61 1.530(3) . ?
C62 C63 1.531(4) . ?
C62 C64 1.533(3) . ?
C71 C72 1.414(5) . ?
C72 C77 1.377(5) . ?
C72 C73 1.381(4) . ?
C73 C74 1.413(5) . ?
C74 C75 1.303(6) . ?
C75 C76 1.462(6) . ?
C76 C77 1.327(6) . ?

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
P1 Cu1 Cu2 129.899(19) . . ?
P1 Cu1 Cu6 128.38(2) . . ?
Cu2 Cu1 Cu6 63.187(9) . . ?
P1 Cu1 Cu5 137.967(19) . . ?
Cu2 Cu1 Cu5 92.037(10) . . ?
Cu6 Cu1 Cu5 62.768(9) . . ?
P1 Cu1 Cu3 144.16(2) . . ?
Cu2 Cu1 Cu3 56.345(9) . . ?
Cu6 Cu1 Cu3 87.109(10) . . ?
Cu5 Cu1 Cu3 57.273(8) . . ?
P1 Cu1 Cu11 96.642(18) . . ?
Cu2 Cu1 Cu11 117.189(11) . . ?
Cu6 Cu1 Cu11 54.525(8) . . ?
Cu5 Cu1 Cu11 54.086(8) . . ?
Cu3 Cu1 Cu11 110.672(10) . . ?
P2 Cu2 Cu1 133.065(17) . . ?
P2 Cu2 Cu3 141.165(17) . . ?
Cu1 Cu2 Cu3 67.526(10) . . ?
P2 Cu2 Cu6 127.326(17) . . ?
Cu1 Cu2 Cu6 59.422(9) . . ?
Cu3 Cu2 Cu6 91.101(10) . . ?
P2 Cu2 Cu4 136.048(17) . . ?
Cu1 Cu2 Cu4 89.194(10) . . ?
Cu3 Cu2 Cu4 56.199(8) . . ?
Cu6 Cu2 Cu4 57.659(8) . . ?
P3 Cu3 Cu4 131.52(2) . . ?
P3 Cu3 Cu2 140.579(18) . . ?
Cu4 Cu3 Cu2 67.591(9) . . ?
P3 Cu3 Cu5 126.187(18) . . ?
Cu4 Cu3 Cu5 60.350(9) . . ?
Cu2 Cu3 Cu5 93.066(10) . . ?
P3 Cu3 Cu1 137.865(19) . . ?
Cu4 Cu3 Cu1 89.201(10) . . ?
Cu2 Cu3 Cu1 56.129(9) . . ?
Cu5 Cu3 Cu1 58.991(8) . . ?
P4 Cu4 Cu3 131.095(18) . . ?
P4 Cu4 Cu5 133.018(17) . . ?
Cu3 Cu4 Cu5 61.830(9) . . ?
P4 Cu4 Cu6 137.188(17) . . ?
Cu3 Cu4 Cu6 91.678(10) . . ?
Cu5 Cu4 Cu6 63.022(9) . . ?
P4 Cu4 Cu2 139.005(17) . . ?
Cu3 Cu4 Cu2 56.211(9) . . ?
Cu5 Cu4 Cu2 87.605(10) . . ?
Cu6 Cu4 Cu2 58.507(8) . . ?
P4 Cu4 Cu12 99.490(16) . . ?
Cu3 Cu4 Cu12 115.639(10) . . ?
Cu5 Cu4 Cu12 54.272(8) . . ?
Cu6 Cu4 Cu12 54.225(8) . . ?
Cu2 Cu4 Cu12 111.906(10) . . ?
Cu12 Cu5 Cu11 65.290(9) . . ?
Cu12 Cu5 Cu4 69.139(9) . . ?
Cu11 Cu5 Cu4 114.475(11) . . ?
Cu12 Cu5 Cu3 126.385(11) . . ?
Cu11 Cu5 Cu3 130.233(11) . . ?
Cu4 Cu5 Cu3 57.820(8) . . ?
Cu12 Cu5 Cu1 112.337(11) . . ?
Cu11 Cu5 Cu1 67.527(9) . . ?
Cu4 Cu5 Cu1 90.562(10) . . ?
Cu3 Cu5 Cu1 63.735(9) . . ?
Cu12 Cu5 Cu6 57.542(8) . . ?
Cu11 Cu5 Cu6 57.020(8) . . ?
Cu4 Cu5 Cu6 59.412(8) . . ?
Cu3 Cu5 Cu6 87.407(9) . . ?
Cu1 Cu5 Cu6 56.741(8) . . ?
Cu12 Cu5 Cu10 60.019(8) . . ?
Cu11 Cu5 Cu10 56.993(8) . . ?
Cu4 Cu5 Cu10 126.794(11) . . ?
Cu3 Cu5 Cu10 170.923(11) . . ?
Cu1 Cu5 Cu10 121.602(10) . . ?
Cu6 Cu5 Cu10 101.666(9) . . ?
Cu11 Cu6 Cu12 65.333(9) . . ?
Cu11 Cu6 Cu1 69.458(9) . . ?
Cu12 Cu6 Cu1 115.376(11) . . ?
Cu11 Cu6 Cu4 113.365(11) . . ?
Cu12 Cu6 Cu4 68.077(9) . . ?
Cu1 Cu6 Cu4 91.753(10) . . ?
Cu11 Cu6 Cu2 126.222(11) . . ?
Cu12 Cu6 Cu2 130.686(11) . . ?
Cu1 Cu6 Cu2 57.391(8) . . ?
Cu4 Cu6 Cu2 63.834(8) . . ?
Cu11 Cu6 Cu5 57.716(8) . . ?
Cu12 Cu6 Cu5 56.948(8) . . ?
Cu1 Cu6 Cu5 60.491(9) . . ?
Cu4 Cu6 Cu5 57.566(8) . . ?
Cu2 Cu6 Cu5 87.597(9) . . ?
Cu11 Cu6 Cu7 57.452(8) . . ?
Cu12 Cu6 Cu7 55.347(8) . . ?
Cu1 Cu6 Cu7 124.796(10) . . ?
Cu4 Cu6 Cu7 121.107(10) . . ?
Cu2 Cu6 Cu7 173.246(11) . . ?
Cu5 Cu6 Cu7 98.984(9) . . ?
P5 Cu7 Cu8 131.215(18) . . ?
P5 Cu7 Cu12 131.016(17) . . ?
Cu8 Cu7 Cu12 61.890(9) . . ?
P5 Cu7 Cu11 138.469(17) . . ?
Cu8 Cu7 Cu11 90.315(10) . . ?
Cu12 Cu7 Cu11 62.823(9) . . ?
P5 Cu7 Cu9 141.321(17) . . ?
Cu8 Cu7 Cu9 55.420(9) . . ?
Cu12 Cu7 Cu9 87.218(10) . . ?
Cu11 Cu7 Cu9 57.464(8) . . ?
P5 Cu7 Cu6 99.852(15) . . ?
Cu8 Cu7 Cu6 115.048(10) . . ?
Cu12 Cu7 Cu6 54.007(8) . . ?
Cu11 Cu7 Cu6 53.111(7) . . ?
Cu9 Cu7 Cu6 109.831(10) . . ?
P6 Cu8 Cu9 139.184(18) . . ?
P6 Cu8 Cu7 133.847(18) . . ?
Cu9 Cu8 Cu7 68.315(9) . . ?
P6 Cu8 Cu12 126.914(18) . . ?
Cu9 Cu8 Cu12 93.356(10) . . ?
Cu7 Cu8 Cu12 60.094(9) . . ?
P6 Cu8 Cu10 134.351(18) . . ?
Cu9 Cu8 Cu10 56.987(8) . . ?
Cu7 Cu8 Cu10 90.476(10) . . ?
Cu12 Cu8 Cu10 59.379(8) . . ?
P7 Cu9 Cu8 140.595(18) . . ?
P7 Cu9 Cu10 134.488(17) . . ?
Cu8 Cu9 Cu10 67.364(9) . . ?
P7 Cu9 Cu11 127.347(18) . . ?
Cu8 Cu9 Cu11 91.419(10) . . ?
Cu10 Cu9 Cu11 59.630(8) . . ?
P7 Cu9 Cu7 134.435(17) . . ?
Cu8 Cu9 Cu7 56.265(8) . . ?
Cu10 Cu9 Cu7 89.584(10) . . ?
Cu11 Cu9 Cu7 58.284(8) . . ?
P8 Cu10 Cu9 129.378(17) . . ?
P8 Cu10 Cu11 129.456(18) . . ?
Cu9 Cu10 Cu11 62.146(9) . . ?
P8 Cu10 Cu12 139.575(17) . . ?
Cu9 Cu10 Cu12 90.990(10) . . ?
Cu11 Cu10 Cu12 62.530(9) . . ?
P8 Cu10 Cu8 143.459(18) . . ?
Cu9 Cu10 Cu8 55.649(9) . . ?
Cu11 Cu10 Cu8 86.412(10) . . ?
Cu12 Cu10 Cu8 57.181(8) . . ?
P8 Cu10 Cu5 97.447(16) . . ?
Cu9 Cu10 Cu5 117.576(11) . . ?
Cu11 Cu10 Cu5 56.015(8) . . ?
Cu12 Cu10 Cu5 54.312(8) . . ?
Cu8 Cu10 Cu5 110.958(10) . . ?
Cu6 Cu11 Cu5 65.264(9) . . ?
Cu6 Cu11 Cu10 115.412(11) . . ?
Cu5 Cu11 Cu10 66.992(9) . . ?
Cu6 Cu11 Cu9 132.494(11) . . ?
Cu5 Cu11 Cu9 124.543(11) . . ?
Cu10 Cu11 Cu9 58.224(8) . . ?
Cu6 Cu11 Cu7 69.437(9) . . ?
Cu5 Cu11 Cu7 112.475(11) . . ?
Cu10 Cu11 Cu7 92.348(10) . . ?
Cu9 Cu11 Cu7 64.252(8) . . ?
Cu6 Cu11 Cu12 57.507(8) . . ?
Cu5 Cu11 Cu12 56.883(8) . . ?
Cu10 Cu11 Cu12 60.738(8) . . ?
Cu9 Cu11 Cu12 87.862(9) . . ?
Cu7 Cu11 Cu12 57.085(8) . . ?
Cu6 Cu11 Cu1 56.017(8) . . ?
Cu5 Cu11 Cu1 58.387(9) . . ?
Cu10 Cu11 Cu1 122.399(11) . . ?
Cu9 Cu11 Cu1 171.274(11) . . ?
Cu7 Cu11 Cu1 123.412(10) . . ?
Cu12 Cu11 Cu1 99.922(9) . . ?
Cu5 Cu12 Cu6 65.510(9) . . ?
Cu5 Cu12 Cu7 116.312(11) . . ?
Cu6 Cu12 Cu7 70.646(9) . . ?
Cu5 Cu12 Cu8 128.345(11) . . ?
Cu6 Cu12 Cu8 127.568(11) . . ?
Cu7 Cu12 Cu8 58.016(9) . . ?
Cu5 Cu12 Cu10 65.669(9) . . ?
Cu6 Cu12 Cu10 111.278(11) . . ?
Cu7 Cu12 Cu10 91.713(10) . . ?
Cu8 Cu12 Cu10 63.440(9) . . ?
Cu5 Cu12 Cu11 57.827(8) . . ?
Cu6 Cu12 Cu11 57.160(8) . . ?
Cu7 Cu12 Cu11 60.093(8) . . ?
Cu8 Cu12 Cu11 86.715(9) . . ?
Cu10 Cu12 Cu11 56.732(8) . . ?
Cu5 Cu12 Cu4 56.589(8) . . ?
Cu6 Cu12 Cu4 57.697(8) . . ?
Cu7 Cu12 Cu4 125.776(10) . . ?
Cu8 Cu12 Cu4 173.171(11) . . ?
Cu10 Cu12 Cu4 120.211(10) . . ?
Cu11 Cu12 Cu4 100.110(9) . . ?
C8 P1 C5 104.04(14) . . ?
C8 P1 C1 103.04(12) . . ?
C5 P1 C1 100.84(13) . . ?
C8 P1 Cu1 109.82(10) . . ?
C5 P1 Cu1 116.63(9) . . ?
C1 P1 Cu1 120.49(8) . . ?
C14 P2 C11 103.51(10) . . ?
C14 P2 C4 100.55(10) . . ?
C11 P2 C4 102.06(10) . . ?
C14 P2 Cu2 114.41(7) . . ?
C11 P2 Cu2 113.26(7) . . ?
C4 P2 Cu2 120.78(7) . . ?
C25 P3 C17 101.71(15) . . ?
C25 P3 C21 103.67(12) . . ?
C17 P3 C21 100.32(13) . . ?
C25 P3 Cu3 112.52(11) . . ?
C17 P3 Cu3 119.90(9) . . ?
C21 P3 Cu3 116.42(7) . . ?
C30 P4 C20 102.21(12) . . ?
C30 P4 C24 104.25(10) . . ?
C20 P4 C24 101.38(11) . . ?
C30 P4 Cu4 108.71(8) . . ?
C20 P4 Cu4 120.98(8) . . ?
C24 P4 Cu4 117.20(7) . . ?
C37 P5 C40 103.93(10) . . ?
C37 P5 C33 100.70(11) . . ?
C40 P5 C33 103.20(11) . . ?
C37 P5 Cu7 116.54(7) . . ?
C40 P5 Cu7 109.96(7) . . ?
C33 P5 Cu7 120.51(8) . . ?
C36 P6 C43 102.36(11) . . ?
C36 P6 C46 102.02(11) . . ?
C43 P6 C46 103.75(11) . . ?
C36 P6 Cu8 119.66(8) . . ?
C43 P6 Cu8 114.10(7) . . ?
C46 P6 Cu8 113.01(7) . . ?
C56 P7 C49 100.64(11) . . ?
C56 P7 C53 103.37(12) . . ?
C49 P7 C53 102.71(10) . . ?
C56 P7 Cu9 114.61(8) . . ?
C49 P7 Cu9 121.22(7) . . ?
C53 P7 Cu9 112.10(7) . . ?
C62 P8 C59 103.80(11) . . ?
C62 P8 C52 102.44(11) . . ?
C59 P8 C52 100.84(11) . . ?
C62 P8 Cu10 110.82(8) . . ?
C59 P8 Cu10 117.52(8) . . ?
C52 P8 Cu10 119.31(8) . . ?
C2 N1 C3 112.12(19) . . ?
C18 N2 C19 114.6(2) . . ?
C35 N3 C34 110.69(18) . . ?
C50 N4 C51 111.38(18) . . ?
C2 C1 P1 114.76(16) . . ?
N1 C2 C1 111.4(2) . . ?
N1 C3 C4 110.94(19) . . ?
C3 C4 P2 114.80(15) . . ?
C6 C5 C7 110.5(3) . . ?
C6 C5 P1 110.17(18) . . ?
C7 C5 P1 112.69(19) . . ?
C9 C8 C10 112.3(3) . . ?
C9 C8 P1 108.80(19) . . ?
C10 C8 P1 115.5(2) . . ?
C12 C11 C13 110.6(2) . . ?
C12 C11 P2 110.14(16) . . ?
C13 C11 P2 115.27(17) . . ?
C16 C14 C15 110.7(2) . . ?
C16 C14 P2 108.74(15) . . ?
C15 C14 P2 110.85(15) . . ?
C18 C17 P3 115.85(19) . . ?
N2 C18 C17 114.1(3) . . ?
N2 C19 C20 111.8(2) . . ?
C19 C20 P4 115.84(17) . . ?
C22 C21 C23 111.1(2) . . ?
C22 C21 P3 110.78(17) . . ?
C23 C21 P3 114.24(18) . . ?
C28 C24 C27 110.2(2) . . ?
C28 C24 P4 112.64(15) . . ?
C27 C24 P4 108.71(16) . . ?
C26 C25 C29 111.6(3) . . ?
C26 C25 P3 110.7(2) . . ?
C29 C25 P3 107.7(2) . . ?
C31 C30 C32 110.7(2) . . ?
C31 C30 P4 109.36(16) . . ?
C32 C30 P4 115.9(2) . . ?
C34 C33 P5 115.03(15) . . ?
N3 C34 C33 112.1(2) . . ?
N3 C35 C36 112.07(19) . . ?
C35 C36 P6 114.25(15) . . ?
C39 C37 C38 110.66(19) . . ?
C39 C37 P5 109.00(15) . . ?
C38 C37 P5 111.87(14) . . ?
C42 C40 C41 111.7(2) . . ?
C42 C40 P5 116.11(18) . . ?
C41 C40 P5 108.97(17) . . ?
C44 C43 C45 111.0(2) . . ?
C44 C43 P6 109.77(16) . . ?
C45 C43 P6 115.44(17) . . ?
C47 C46 C48 111.2(2) . . ?
C47 C46 P6 109.91(17) . . ?
C48 C46 P6 109.09(18) . . ?
C50 C49 P7 113.83(14) . . ?
N4 C50 C49 110.79(18) . . ?
N4 C51 C52 111.35(19) . . ?
C51 C52 P8 115.26(15) . . ?
C54 C53 C55 110.7(2) . . ?
C54 C53 P7 109.97(16) . . ?
C55 C53 P7 116.00(18) . . ?
C57 C56 C58 112.2(3) . . ?
C57 C56 P7 109.63(19) . . ?
C58 C56 P7 109.00(18) . . ?
C60 C59 C61 110.9(2) . . ?
C60 C59 P8 111.81(16) . . ?
C61 C59 P8 109.17(15) . . ?
C63 C62 C64 111.9(2) . . ?
C63 C62 P8 109.66(16) . . ?
C64 C62 P8 114.74(18) . . ?
C77 C72 C73 118.8(4) . . ?
C77 C72 C71 118.7(4) . . ?
C73 C72 C71 122.5(4) . . ?
C72 C73 C74 117.3(3) . . ?
C75 C74 C73 126.5(4) . . ?
C74 C75 C76 113.5(4) . . ?
C77 C76 C75 122.3(4) . . ?
C76 C77 C72 121.4(4) . . ?

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
C8 P1 C1 C2 -128.7(2) . . . . ?
C5 P1 C1 C2 124.0(2) . . . . ?
Cu1 P1 C1 C2 -6.0(3) . . . . ?
C3 N1 C2 C1 -177.03(19) . . . . ?
P1 C1 C2 N1 -65.1(3) . . . . ?
C2 N1 C3 C4 -175.01(18) . . . . ?
N1 C3 C4 P2 72.7(2) . . . . ?
C14 P2 C4 C3 113.63(18) . . . . ?
C11 P2 C4 C3 -139.94(17) . . . . ?
Cu2 P2 C4 C3 -13.3(2) . . . . ?
C8 P1 C5 C6 179.1(2) . . . . ?
C1 P1 C5 C6 -74.4(2) . . . . ?
Cu1 P1 C5 C6 58.0(2) . . . . ?
C8 P1 C5 C7 55.1(2) . . . . ?
C1 P1 C5 C7 161.7(2) . . . . ?
Cu1 P1 C5 C7 -66.0(2) . . . . ?
C5 P1 C8 C9 171.1(2) . . . . ?
C1 P1 C8 C9 66.2(2) . . . . ?
Cu1 P1 C8 C9 -63.4(2) . . . . ?
C5 P1 C8 C10 43.8(2) . . . . ?
C1 P1 C8 C10 -61.1(3) . . . . ?
Cu1 P1 C8 C10 169.3(2) . . . . ?
C14 P2 C11 C12 174.03(15) . . . . ?
C4 P2 C11 C12 69.92(17) . . . . ?
Cu2 P2 C11 C12 -61.50(16) . . . . ?
C14 P2 C11 C13 48.0(2) . . . . ?
C4 P2 C11 C13 -56.1(2) . . . . ?
Cu2 P2 C11 C13 172.49(16) . . . . ?
C11 P2 C14 C16 -176.14(16) . . . . ?
C4 P2 C14 C16 -70.88(18) . . . . ?
Cu2 P2 C14 C16 60.14(17) . . . . ?
C11 P2 C14 C15 61.93(19) . . . . ?
C4 P2 C14 C15 167.20(17) . . . . ?
Cu2 P2 C14 C15 -61.79(18) . . . . ?
C25 P3 C17 C18 115.6(3) . . . . ?
C21 P3 C17 C18 -137.9(3) . . . . ?
Cu3 P3 C17 C18 -9.2(3) . . . . ?
C19 N2 C18 C17 -175.9(2) . . . . ?
P3 C17 C18 N2 71.0(3) . . . . ?
C18 N2 C19 C20 -177.7(2) . . . . ?
N2 C19 C20 P4 -65.7(3) . . . . ?
C30 P4 C20 C19 -122.3(2) . . . . ?
C24 P4 C20 C19 130.2(2) . . . . ?
Cu4 P4 C20 C19 -1.5(3) . . . . ?
C25 P3 C21 C22 178.44(19) . . . . ?
C17 P3 C21 C22 73.57(19) . . . . ?
Cu3 P3 C21 C22 -57.45(19) . . . . ?
C25 P3 C21 C23 52.1(2) . . . . ?
C17 P3 C21 C23 -52.7(2) . . . . ?
Cu3 P3 C21 C23 176.24(19) . . . . ?
C30 P4 C24 C28 52.28(19) . . . . ?
C20 P4 C24 C28 158.16(18) . . . . ?
Cu4 P4 C24 C28 -67.90(18) . . . . ?
C30 P4 C24 C27 174.73(16) . . . . ?
C20 P4 C24 C27 -79.38(18) . . . . ?
Cu4 P4 C24 C27 54.56(17) . . . . ?
C17 P3 C25 C26 169.1(2) . . . . ?
C21 P3 C25 C26 65.3(2) . . . . ?
Cu3 P3 C25 C26 -61.3(2) . . . . ?
C17 P3 C25 C29 -68.6(3) . . . . ?
C21 P3 C25 C29 -172.5(2) . . . . ?
Cu3 P3 C25 C29 60.9(3) . . . . ?
C20 P4 C30 C31 74.56(19) . . . . ?
C24 P4 C30 C31 179.83(17) . . . . ?
Cu4 P4 C30 C31 -54.44(18) . . . . ?
C20 P4 C30 C32 -51.4(2) . . . . ?
C24 P4 C30 C32 53.9(2) . . . . ?
Cu4 P4 C30 C32 179.61(19) . . . . ?
C37 P5 C33 C34 -132.94(19) . . . . ?
C40 P5 C33 C34 119.8(2) . . . . ?
Cu7 P5 C33 C34 -3.2(2) . . . . ?
C35 N3 C34 C33 -179.12(18) . . . . ?
P5 C33 C34 N3 69.6(2) . . . . ?
C34 N3 C35 C36 177.41(18) . . . . ?
N3 C35 C36 P6 -69.7(2) . . . . ?
C43 P6 C36 C35 131.15(17) . . . . ?
C46 P6 C36 C35 -121.67(17) . . . . ?
Cu8 P6 C36 C35 3.9(2) . . . . ?
C40 P5 C37 C39 -177.14(16) . . . . ?
C33 P5 C37 C39 76.23(17) . . . . ?
Cu7 P5 C37 C39 -56.00(17) . . . . ?
C40 P5 C37 C38 -54.43(17) . . . . ?
C33 P5 C37 C38 -161.06(16) . . . . ?
Cu7 P5 C37 C38 66.71(16) . . . . ?
C37 P5 C40 C42 -50.4(2) . . . . ?
C33 P5 C40 C42 54.4(2) . . . . ?
Cu7 P5 C40 C42 -175.81(17) . . . . ?
C37 P5 C40 C41 -177.46(16) . . . . ?
C33 P5 C40 C41 -72.71(18) . . . . ?
Cu7 P5 C40 C41 57.09(17) . . . . ?
C36 P6 C43 C44 -67.92(18) . . . . ?
C46 P6 C43 C44 -173.77(16) . . . . ?
Cu8 P6 C43 C44 62.85(18) . . . . ?
C36 P6 C43 C45 58.5(2) . . . . ?
C46 P6 C43 C45 -47.4(2) . . . . ?
Cu8 P6 C43 C45 -170.78(18) . . . . ?
C36 P6 C46 C47 -170.23(18) . . . . ?
C43 P6 C46 C47 -64.12(19) . . . . ?
Cu8 P6 C46 C47 59.98(19) . . . . ?
C36 P6 C46 C48 67.60(19) . . . . ?
C43 P6 C46 C48 173.71(17) . . . . ?
Cu8 P6 C46 C48 -62.19(19) . . . . ?
C56 P7 C49 C50 -109.81(18) . . . . ?
C53 P7 C49 C50 143.72(16) . . . . ?
Cu9 P7 C49 C50 17.73(19) . . . . ?
C51 N4 C50 C49 172.91(17) . . . . ?
P7 C49 C50 N4 -73.7(2) . . . . ?
C50 N4 C51 C52 174.73(17) . . . . ?
N4 C51 C52 P8 66.1(2) . . . . ?
C62 P8 C52 C51 129.35(19) . . . . ?
C59 P8 C52 C51 -123.73(19) . . . . ?
Cu10 P8 C52 C51 6.6(2) . . . . ?
C56 P7 C53 C54 -170.32(16) . . . . ?
C49 P7 C53 C54 -65.95(17) . . . . ?
Cu9 P7 C53 C54 65.73(16) . . . . ?
C56 P7 C53 C55 -43.8(2) . . . . ?
C49 P7 C53 C55 60.6(2) . . . . ?
Cu9 P7 C53 C55 -167.77(17) . . . . ?
C49 P7 C56 C57 66.9(2) . . . . ?
C53 P7 C56 C57 172.87(19) . . . . ?
Cu9 P7 C56 C57 -64.8(2) . . . . ?
C49 P7 C56 C58 -169.9(2) . . . . ?
C53 P7 C56 C58 -63.9(2) . . . . ?
Cu9 P7 C56 C58 58.4(2) . . . . ?
C62 P8 C59 C60 -54.15(19) . . . . ?
C52 P8 C59 C60 -159.99(17) . . . . ?
Cu10 P8 C59 C60 68.58(18) . . . . ?
C62 P8 C59 C61 -177.28(17) . . . . ?
C52 P8 C59 C61 76.88(18) . . . . ?
Cu10 P8 C59 C61 -54.55(18) . . . . ?
C59 P8 C62 C63 -176.78(18) . . . . ?
C52 P8 C62 C63 -72.2(2) . . . . ?
Cu10 P8 C62 C63 56.18(19) . . . . ?
C59 P8 C62 C64 -49.9(2) . . . . ?
C52 P8 C62 C64 54.7(2) . . . . ?
Cu10 P8 C62 C64 -176.92(18) . . . . ?
C77 C72 C73 C74 -1.0(4) . . . . ?
C71 C72 C73 C74 -178.5(3) . . . . ?
C72 C73 C74 C75 -1.9(5) . . . . ?
C73 C74 C75 C76 2.5(5) . . . . ?
C74 C75 C76 C77 -0.3(6) . . . . ?
C75 C76 C77 C72 -2.5(6) . . . . ?
C73 C72 C77 C76 3.1(6) . . . . ?
C71 C72 C77 C76 -179.3(4) . . . . ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.081


