# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_c5
_database_code_depnum_ccdc_archive 'CCDC 897911'
_audit_update_record             
;
2012-08-23 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
#TrackingRef '5.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cu5 I4 N7 O16 Pr2, C7 H8'
_chemical_formula_sum            'C49 H40 Cu5 I4 N7 O16 Pr2'
_chemical_formula_weight         2090.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.3153(18)
_cell_length_b                   21.323(4)
_cell_length_c                   30.484(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6055(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.001
_cell_measurement_theta_max      0.002

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3944
_exptl_absorpt_coefficient_mu    5.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31694
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.75
_reflns_number_total             7137
_reflns_number_gt                8054
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         12129
_refine_ls_number_parameters     790
_refine_ls_number_restraints     528
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.045
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.97459(7) -0.10235(3) -0.00484(2) 0.01883(16) Uani 1 1 d . . 4
Pr2 Pr 0.50065(7) -0.08724(3) -0.00758(2) 0.01851(15) Uani 1 1 d . . 4
Cu1 Cu 0.70914(18) 0.29615(7) 0.24480(6) 0.0419(5) Uani 1 1 d . . 4
Cu2 Cu 0.46562(19) 0.37248(8) 0.23607(5) 0.0456(5) Uani 1 1 d . . 4
Cu3 Cu 0.73498(19) 0.25167(7) 0.16071(5) 0.0354(4) Uani 1 1 d . . 4
Cu4 Cu 0.7464(3) 0.17447(7) 0.22166(6) 0.0697(6) Uani 1 1 d . . 4
Cu5 Cu 0.9859(2) 0.08487(9) 0.23221(5) 0.0599(6) Uani 1 1 d . . 4
I1 I 0.74399(10) 0.41535(4) 0.24301(3) 0.0425(2) Uani 1 1 d . . 4
I2 I 0.48306(9) 0.24433(4) 0.20544(3) 0.0347(2) Uani 1 1 d . . 4
I3 I 0.97231(10) 0.24264(4) 0.21198(3) 0.0441(3) Uani 1 1 d . . 4
I4 I 0.70535(10) 0.06467(4) 0.24046(4) 0.0505(3) Uani 1 1 d . . 4
O1 O 0.6534(9) 0.1888(4) 0.4607(3) 0.026(2) Uani 1 1 d . . 4
O2 O 0.8942(8) 0.1799(4) 0.4510(3) 0.024(2) Uani 1 1 d . . 4
O3 O 1.1884(9) 0.1364(4) 0.4472(3) 0.035(2) Uani 1 1 d . . 4
O4 O 1.4056(8) 0.1129(4) 0.4217(3) 0.028(2) Uani 1 1 d . . 4
O5 O 1.3806(8) -0.0505(4) 0.0624(3) 0.035(3) Uani 1 1 d . . 4
O6 O 1.1684(8) -0.0938(4) 0.0497(3) 0.030(2) Uani 1 1 d . . 4
O7 O 0.8957(9) -0.1625(4) 0.0647(3) 0.032(2) Uani 1 1 d . A 4
O8 O 0.6896(9) -0.1270(4) 0.0398(3) 0.032(2) Uani 1 1 d . A 4
O9 O 0.8675(9) -0.0178(4) 0.0375(3) 0.030(2) Uani 1 1 d . . 4
O10 O 0.6402(8) 0.0011(3) 0.0171(3) 0.027(2) Uani 1 1 d . . 4
O11 O 0.8304(10) 0.5081(4) 0.0248(3) 0.041(3) Uani 1 1 d . . 4
O12 O 0.5932(9) 0.5022(4) 0.0229(3) 0.034(3) Uani 1 1 d . . 4
O13 O 0.2972(9) 0.5603(4) 0.0566(3) 0.033(2) Uani 1 1 d . . 4
O14 O 0.0746(9) 0.5398(4) 0.0781(3) 0.034(3) Uani 1 1 d . . 4
O15 O 1.1150(7) -0.2073(3) -0.0040(3) 0.036(2) Uani 1 1 d . B 4
H15B H 1.0807 -0.2281 -0.0240 0.054 Uiso 1 1 d R B 4
H15C H 1.1741 -0.1989 0.0151 0.054 Uiso 1 1 d R B 4
O16 O 0.4072(8) -0.1813(4) 0.0361(3) 0.039(3) Uani 1 1 d . C 4
H16B H 0.3230 -0.1820 0.0282 0.058 Uiso 1 1 d R C 4
H16C H 0.4550 -0.2135 0.0384 0.058 Uiso 1 1 d R C 4
N1 N 0.7178(11) 0.2654(4) 0.3086(3) 0.029(3) Uani 1 1 d . . 4
N2 N 1.0913(11) 0.1066(5) 0.2875(4) 0.036(3) Uani 1 1 d . . 4
N3 N 1.0699(12) 0.0416(5) 0.1805(4) 0.037(3) Uani 1 1 d . . 4
N4 N 0.6168(11) -0.1386(5) 0.2034(3) 0.033(3) Uani 1 1 d . . 4
N5 N 0.7432(14) 0.1725(4) 0.1230(3) 0.034(3) Uani 1 1 d . . 4
N6 N 0.7267(12) 0.3257(4) 0.1218(3) 0.027(3) Uani 1 1 d . . 4
N7 N 0.3785(11) 0.4221(5) 0.1874(3) 0.030(3) Uani 1 1 d . . 4
C1 C 0.7682(14) 0.1934(5) 0.4383(4) 0.015(3) Uani 1 1 d . . 4
C2 C 0.7543(15) 0.2197(5) 0.3932(4) 0.023(3) Uani 1 1 d . . 4
C3 C 0.8404(13) 0.2647(6) 0.3770(4) 0.030(4) Uani 1 1 d . . 4
H3A H 0.9140 0.2807 0.3943 0.036 Uiso 1 1 calc R . 4
C4 C 0.8208(14) 0.2879(6) 0.3342(4) 0.034(4) Uani 1 1 d . . 4
H4A H 0.8807 0.3195 0.3238 0.041 Uiso 1 1 calc R . 4
C5 C 0.6282(14) 0.2223(6) 0.3241(5) 0.039(4) Uani 1 1 d . . 4
H5A H 0.5548 0.2069 0.3065 0.047 Uiso 1 1 calc R . 4
C6 C 0.6440(13) 0.2001(6) 0.3666(4) 0.029(4) Uani 1 1 d . . 4
H6A H 0.5782 0.1711 0.3774 0.035 Uiso 1 1 calc R . 4
C7 C 1.2753(14) 0.1231(5) 0.4164(4) 0.020(3) Uani 1 1 d . . 4
C8 C 1.2152(12) 0.1196(5) 0.3701(4) 0.017(3) Uani 1 1 d . . 4
C9 C 1.2934(13) 0.0963(5) 0.3358(4) 0.031(3) Uani 1 1 d . . 4
H9A H 1.3892 0.0852 0.3393 0.038 Uiso 1 1 calc R . 4
C10 C 1.2243(15) 0.0897(6) 0.2951(4) 0.039(4) Uani 1 1 d . . 4
H10A H 1.2762 0.0723 0.2721 0.047 Uiso 1 1 calc R . 4
C11 C 1.0180(14) 0.1308(6) 0.3216(4) 0.039(4) Uani 1 1 d . . 4
H11A H 0.9235 0.1433 0.3170 0.047 Uiso 1 1 calc R . 4
C12 C 1.0745(12) 0.1380(6) 0.3626(4) 0.026(3) Uani 1 1 d . . 4
H12A H 1.0196 0.1549 0.3852 0.031 Uiso 1 1 calc R . 4
C13 C 1.2549(15) -0.0575(5) 0.0710(4) 0.020(3) Uani 1 1 d . . 4
C14 C 1.1873(14) -0.0248(6) 0.1106(4) 0.025(3) Uani 1 1 d . . 4
C15 C 1.0583(13) -0.0410(6) 0.1276(4) 0.029(4) Uani 1 1 d . . 4
H15A H 1.0070 -0.0745 0.1158 0.035 Uiso 1 1 calc R . 4
C16 C 1.0040(15) -0.0074(6) 0.1624(4) 0.043(4) Uani 1 1 d . . 4
H16A H 0.9160 -0.0197 0.1740 0.052 Uiso 1 1 calc R . 4
C17 C 1.1963(16) 0.0561(7) 0.1644(4) 0.048(5) Uani 1 1 d . . 4
H17A H 1.2464 0.0896 0.1767 0.058 Uiso 1 1 calc R . 4
C18 C 1.2577(16) 0.0239(6) 0.1301(4) 0.040(4) Uani 1 1 d . . 4
H18A H 1.3482 0.0354 0.1201 0.048 Uiso 1 1 calc R . 4
C19 C 0.7685(14) -0.1459(5) 0.0701(4) 0.020(3) Uani 1 1 d . A 4
C20 C 0.7131(14) -0.1464(5) 0.1168(4) 0.023(3) Uani 1 1 d . A 4
C21 C 0.6123(14) -0.1027(7) 0.1284(5) 0.047(4) Uani 1 1 d . A 4
H21A H 0.5741 -0.0750 0.1079 0.057 Uiso 1 1 calc R A 4
C22 C 0.5687(14) -0.1014(6) 0.1726(5) 0.042(4) Uani 1 1 d . A 4
H22A H 0.5002 -0.0718 0.1806 0.051 Uiso 1 1 calc R A 4
C23 C 0.7114(14) -0.1808(6) 0.1903(4) 0.043(4) Uani 1 1 d . A 4
H23A H 0.7442 -0.2094 0.2110 0.051 Uiso 1 1 calc R A 4
C24 C 0.7649(15) -0.1855(6) 0.1485(4) 0.041(4) Uani 1 1 d . A 4
H24A H 0.8353 -0.2149 0.1418 0.050 Uiso 1 1 calc R A 4
C25 C 0.7526(15) 0.0126(5) 0.0384(4) 0.021(3) Uani 1 1 d . . 4
C26 C 0.7513(14) 0.0690(5) 0.0678(4) 0.021(3) Uani 1 1 d . . 4
C27 C 0.6217(13) 0.0956(6) 0.0801(5) 0.041(5) Uani 1 1 d . . 4
H27A H 0.5354 0.0789 0.0702 0.050 Uiso 1 1 calc R . 4
C28 C 0.6228(16) 0.1472(7) 0.1073(5) 0.051(5) Uani 1 1 d . . 4
H28A H 0.5355 0.1653 0.1151 0.061 Uiso 1 1 calc R . 4
C29 C 0.8644(15) 0.1461(6) 0.1113(5) 0.035(4) Uani 1 1 d . . 4
H29A H 0.9493 0.1624 0.1226 0.042 Uiso 1 1 calc R . 4
C30 C 0.8734(13) 0.0956(6) 0.0832(5) 0.041(4) Uani 1 1 d . . 4
H30A H 0.9625 0.0799 0.0750 0.049 Uiso 1 1 calc R . 4
C31 C 0.7117(14) 0.4830(5) 0.0342(4) 0.019(3) Uani 1 1 d . . 4
C32 C 0.7175(12) 0.4267(5) 0.0641(4) 0.018(3) Uani 1 1 d . . 4
C33 C 0.6130(13) 0.3827(6) 0.0648(4) 0.029(4) Uani 1 1 d . . 4
H33A H 0.5357 0.3860 0.0457 0.035 Uiso 1 1 calc R . 4
C34 C 0.8306(13) 0.4189(6) 0.0929(4) 0.032(4) Uani 1 1 d . . 4
H34A H 0.9071 0.4469 0.0930 0.038 Uiso 1 1 calc R . 4
C35 C 0.8281(15) 0.3703(6) 0.1208(5) 0.039(4) Uani 1 1 d . . 4
H35A H 0.9025 0.3673 0.1410 0.047 Uiso 1 1 calc R . 4
C36 C 0.6199(15) 0.3335(6) 0.0935(4) 0.039(4) Uani 1 1 d . . 4
H36A H 0.5462 0.3041 0.0931 0.047 Uiso 1 1 calc R . 4
C37 C 0.2055(15) 0.5346(5) 0.0831(4) 0.024(3) Uani 1 1 d . . 4
C38 C 0.2678(15) 0.4963(5) 0.1200(4) 0.022(3) Uani 1 1 d . . 4
C39 C 0.4129(14) 0.4886(6) 0.1242(5) 0.037(4) Uani 1 1 d . . 4
H39A H 0.4756 0.5087 0.1050 0.045 Uiso 1 1 calc R . 4
C40 C 0.4647(14) 0.4509(6) 0.1571(4) 0.035(4) Uani 1 1 d . . 4
H40A H 0.5633 0.4445 0.1589 0.042 Uiso 1 1 calc R . 4
C41 C 0.1794(14) 0.4699(6) 0.1497(4) 0.034(4) Uani 1 1 d . . 4
H41A H 0.0806 0.4760 0.1485 0.040 Uiso 1 1 calc R . 4
C42 C 0.2407(16) 0.4333(6) 0.1821(4) 0.041(4) Uani 1 1 d . . 4
H42A H 0.1785 0.4148 0.2022 0.050 Uiso 1 1 calc R . 4
C43A C 0.254(3) 0.2933(9) 0.0466(11) 0.128(7) Uani 0.601(15) 1 d PGU D 1
C44A C 0.218(3) 0.2505(15) 0.0791(8) 0.129(7) Uani 0.601(15) 1 d PGU D 1
H44A H 0.1746 0.2643 0.1049 0.155 Uiso 0.601(15) 1 calc PR D 1
C45A C 0.245(3) 0.1870(13) 0.0731(9) 0.130(7) Uani 0.601(15) 1 d PGU D 1
H45A H 0.2212 0.1584 0.0949 0.156 Uiso 0.601(15) 1 calc PR D 1
C46A C 0.310(3) 0.1664(10) 0.0346(12) 0.126(7) Uani 0.601(15) 1 d PGU D 1
H46A H 0.3282 0.1240 0.0305 0.151 Uiso 0.601(15) 1 calc PR D 1
C47A C 0.346(2) 0.2093(17) 0.0020(8) 0.130(7) Uani 0.601(15) 1 d PGU D 1
H47A H 0.3887 0.1955 -0.0238 0.156 Uiso 0.601(15) 1 calc PR D 1
C48A C 0.318(3) 0.2727(14) 0.0080(10) 0.127(7) Uani 0.601(15) 1 d PGU D 1
H48A H 0.3421 0.3014 -0.0137 0.153 Uiso 0.601(15) 1 calc PR D 1
C49A C 0.196(4) 0.3527(14) 0.0557(11) 0.133(8) Uani 0.601(15) 1 d PU D 1
H49A H 0.1753 0.3558 0.0864 0.200 Uiso 0.601(15) 1 calc PR D 1
H49B H 0.1099 0.3586 0.0391 0.200 Uiso 0.601(15) 1 calc PR D 1
H49C H 0.2649 0.3844 0.0478 0.200 Uiso 0.601(15) 1 calc PR D 1
C43B C 0.299(4) 0.248(2) 0.0205(12) 0.129(7) Uani 0.399(15) 1 d PGU D 2
C44B C 0.281(4) 0.2057(13) 0.0548(17) 0.128(7) Uani 0.399(15) 1 d PGU D 2
H44B H 0.3004 0.1633 0.0505 0.154 Uiso 0.399(15) 1 calc PR D 2
C45B C 0.235(4) 0.227(2) 0.0956(13) 0.127(7) Uani 0.399(15) 1 d PGU D 2
H45B H 0.2239 0.1986 0.1186 0.153 Uiso 0.399(15) 1 calc PR D 2
C46B C 0.207(4) 0.290(2) 0.1021(13) 0.126(7) Uani 0.399(15) 1 d PGU D 2
H46B H 0.1762 0.3043 0.1294 0.151 Uiso 0.399(15) 1 calc PR D 2
C47B C 0.224(5) 0.3323(14) 0.0677(18) 0.129(7) Uani 0.399(15) 1 d PGU D 2
H47B H 0.2050 0.3747 0.0721 0.155 Uiso 0.399(15) 1 calc PR D 2
C48B C 0.270(5) 0.311(2) 0.0269(15) 0.127(7) Uani 0.399(15) 1 d PGU D 2
H48B H 0.2815 0.3395 0.0040 0.153 Uiso 0.399(15) 1 calc PR D 2
C49B C 0.395(5) 0.226(2) -0.0108(19) 0.131(9) Uani 0.399(15) 1 d PU D 2
H49D H 0.4083 0.1814 -0.0068 0.197 Uiso 0.399(15) 1 calc PR D 2
H49E H 0.4854 0.2467 -0.0074 0.197 Uiso 0.399(15) 1 calc PR D 2
H49F H 0.3578 0.2336 -0.0396 0.197 Uiso 0.399(15) 1 calc PR D 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
Pr1 O9 2.431(8) . ?
Pr1 O1 2.434(8) 2_654 ?
Pr1 O13 2.453(8) 4 ?
Pr1 O6 2.461(8) . ?
Pr1 O12 2.467(7) 4 ?
Pr1 O4 2.512(8) 2_754 ?
Pr1 O7 2.584(8) . ?
Pr1 O15 2.592(7) . ?
Pr2 O11 2.375(9) 4_455 ?
Pr2 O10 2.409(8) . ?
Pr2 O8 2.430(8) . ?
Pr2 O3 2.470(9) 2_654 ?
Pr2 O14 2.473(8) 4 ?
Pr2 O5 2.533(8) 1_455 ?
Pr2 O2 2.541(8) 2_654 ?
Pr2 O16 2.560(7) . ?
Cu1 N1 2.053(10) . ?
Cu1 I1 2.5630(17) . ?
Cu1 I2 2.6637(19) . ?
Cu1 Cu4 2.711(2) . ?
Cu1 Cu3 2.744(2) . ?
Cu1 Cu2 2.805(2) . ?
Cu1 I3 2.883(2) . ?
Cu2 N7 1.995(10) . ?
Cu2 N4 2.012(11) 3_655 ?
Cu2 I1 2.758(2) . ?
Cu2 I2 2.8923(19) . ?
Cu3 N6 1.976(10) . ?
Cu3 N5 2.044(9) . ?
Cu3 Cu4 2.485(2) . ?
Cu3 I3 2.7143(19) . ?
Cu3 I2 2.719(2) . ?
Cu4 I4 2.4405(19) . ?
Cu4 I3 2.575(2) . ?
Cu4 I2 2.912(3) . ?
Cu4 Cu5 2.955(3) . ?
Cu5 N3 1.988(11) . ?
Cu5 N2 2.005(11) . ?
Cu5 I4 2.661(2) . ?
O1 C1 1.272(13) . ?
O1 Pr1 2.434(8) 2_655 ?
O2 C1 1.269(13) . ?
O2 Pr2 2.541(8) 2_655 ?
O3 C7 1.271(13) . ?
O3 Pr2 2.470(9) 2_655 ?
O4 C7 1.244(13) . ?
O4 Pr1 2.512(8) 2_755 ?
O5 C13 1.209(14) . ?
O5 Pr2 2.533(8) 1_655 ?
O6 C13 1.293(12) . ?
O7 C19 1.248(13) . ?
O8 C19 1.246(12) . ?
O9 C25 1.252(14) . ?
O10 C25 1.256(14) . ?
O11 C31 1.261(13) . ?
O11 Pr2 2.375(9) 4 ?
O12 C31 1.226(13) . ?
O12 Pr1 2.467(7) 4_455 ?
O13 C37 1.297(13) . ?
O13 Pr1 2.453(8) 4_455 ?
O14 C37 1.234(14) . ?
O14 Pr2 2.473(8) 4_455 ?
O15 H15B 0.8203 . ?
O15 H15C 0.8198 . ?
O16 H16B 0.8200 . ?
O16 H16C 0.8201 . ?
N1 C4 1.328(14) . ?
N1 C5 1.330(14) . ?
N2 C10 1.311(14) . ?
N2 C11 1.346(14) . ?
N3 C17 1.313(15) . ?
N3 C16 1.332(14) . ?
N4 C22 1.308(15) . ?
N4 C23 1.320(14) . ?
N4 Cu2 2.012(11) 3_645 ?
N5 C29 1.312(15) . ?
N5 C28 1.333(16) . ?
N6 C36 1.327(14) . ?
N6 C35 1.342(14) . ?
N7 C42 1.315(15) . ?
N7 C40 1.368(14) . ?
C1 C2 1.492(14) . ?
C2 C3 1.344(14) . ?
C2 C6 1.374(15) . ?
C3 C4 1.407(15) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(16) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.520(14) . ?
C8 C9 1.369(14) . ?
C8 C12 1.387(14) . ?
C9 C10 1.404(15) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(15) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.529(16) . ?
C14 C15 1.352(15) . ?
C14 C18 1.365(15) . ?
C15 C16 1.377(15) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.376(16) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.515(15) . ?
C20 C24 1.364(15) . ?
C20 C21 1.369(16) . ?
C21 C22 1.407(17) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(15) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.499(14) . ?
C26 C30 1.355(15) . ?
C26 C27 1.385(16) . ?
C27 C28 1.379(18) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.377(17) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.509(14) . ?
C32 C33 1.351(14) . ?
C32 C34 1.383(15) . ?
C33 C36 1.367(15) . ?
C33 H33A 0.9300 . ?
C34 C35 1.340(15) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.508(15) . ?
C38 C41 1.348(15) . ?
C38 C39 1.368(16) . ?
C39 C40 1.374(16) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.382(15) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C43A C49A 1.40(3) . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9300 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9300 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9300 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9300 . ?
C48A H48A 0.9300 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C43B C49B 1.39(5) . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9300 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9300 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9300 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9300 . ?
C48B H48B 0.9300 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?

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
O9 Pr1 O1 126.1(3) . 2_654 ?
O9 Pr1 O13 78.1(3) . 4 ?
O1 Pr1 O13 70.7(3) 2_654 4 ?
O9 Pr1 O6 83.5(3) . . ?
O1 Pr1 O6 135.0(3) 2_654 . ?
O13 Pr1 O6 154.3(3) 4 . ?
O9 Pr1 O12 70.2(3) . 4 ?
O1 Pr1 O12 141.2(3) 2_654 4 ?
O13 Pr1 O12 80.9(3) 4 4 ?
O6 Pr1 O12 76.0(3) . 4 ?
O9 Pr1 O4 136.3(3) . 2_754 ?
O1 Pr1 O4 76.4(3) 2_654 2_754 ?
O13 Pr1 O4 76.1(3) 4 2_754 ?
O6 Pr1 O4 106.4(3) . 2_754 ?
O12 Pr1 O4 71.3(3) 4 2_754 ?
O9 Pr1 O7 79.4(3) . . ?
O1 Pr1 O7 80.7(3) 2_654 . ?
O13 Pr1 O7 121.1(3) 4 . ?
O6 Pr1 O7 72.0(3) . . ?
O12 Pr1 O7 137.7(3) 4 . ?
O4 Pr1 O7 144.4(3) 2_754 . ?
O9 Pr1 O15 147.3(3) . . ?
O1 Pr1 O15 66.3(2) 2_654 . ?
O13 Pr1 O15 131.4(3) 4 . ?
O6 Pr1 O15 71.7(2) . . ?
O12 Pr1 O15 121.6(2) 4 . ?
O4 Pr1 O15 73.0(3) 2_754 . ?
O7 Pr1 O15 72.9(3) . . ?
O11 Pr2 O10 82.7(3) 4_455 . ?
O11 Pr2 O8 149.7(3) 4_455 . ?
O10 Pr2 O8 72.3(3) . . ?
O11 Pr2 O3 72.7(3) 4_455 2_654 ?
O10 Pr2 O3 153.0(3) . 2_654 ?
O8 Pr2 O3 134.4(3) . 2_654 ?
O11 Pr2 O14 72.7(3) 4_455 4 ?
O10 Pr2 O14 78.5(3) . 4 ?
O8 Pr2 O14 117.2(3) . 4 ?
O3 Pr2 O14 83.6(3) 2_654 4 ?
O11 Pr2 O5 70.9(3) 4_455 1_455 ?
O10 Pr2 O5 74.5(3) . 1_455 ?
O8 Pr2 O5 85.8(3) . 1_455 ?
O3 Pr2 O5 106.6(3) 2_654 1_455 ?
O14 Pr2 O5 136.8(3) 4 1_455 ?
O11 Pr2 O2 134.4(3) 4_455 2_654 ?
O10 Pr2 O2 123.7(2) . 2_654 ?
O8 Pr2 O2 75.2(3) . 2_654 ?
O3 Pr2 O2 70.6(3) 2_654 2_654 ?
O14 Pr2 O2 77.2(3) 4 2_654 ?
O5 Pr2 O2 146.0(3) 1_455 2_654 ?
O11 Pr2 O16 116.4(3) 4_455 . ?
O10 Pr2 O16 129.3(3) . . ?
O8 Pr2 O16 70.3(3) . . ?
O3 Pr2 O16 73.4(3) 2_654 . ?
O14 Pr2 O16 150.1(3) 4 . ?
O5 Pr2 O16 69.8(3) 1_455 . ?
O2 Pr2 O16 77.3(3) 2_654 . ?
N1 Cu1 I1 109.4(3) . . ?
N1 Cu1 I2 109.0(3) . . ?
I1 Cu1 I2 120.13(7) . . ?
N1 Cu1 Cu4 86.3(3) . . ?
I1 Cu1 Cu4 158.03(9) . . ?
I2 Cu1 Cu4 65.61(7) . . ?
N1 Cu1 Cu3 140.4(3) . . ?
I1 Cu1 Cu3 108.17(7) . . ?
I2 Cu1 Cu3 60.34(6) . . ?
Cu4 Cu1 Cu3 54.19(6) . . ?
N1 Cu1 Cu2 107.9(3) . . ?
I1 Cu1 Cu2 61.63(6) . . ?
I2 Cu1 Cu2 63.80(5) . . ?
Cu4 Cu1 Cu2 129.36(9) . . ?
Cu3 Cu1 Cu2 100.54(7) . . ?
N1 Cu1 I3 99.7(3) . . ?
I1 Cu1 I3 106.10(6) . . ?
I2 Cu1 I3 110.60(6) . . ?
Cu4 Cu1 I3 54.70(6) . . ?
Cu3 Cu1 I3 57.62(5) . . ?
Cu2 Cu1 I3 152.19(7) . . ?
N7 Cu2 N4 126.1(4) . 3_655 ?
N7 Cu2 I1 105.3(3) . . ?
N4 Cu2 I1 109.1(3) 3_655 . ?
N7 Cu2 Cu1 135.0(3) . . ?
N4 Cu2 Cu1 98.8(3) 3_655 . ?
I1 Cu2 Cu1 54.87(5) . . ?
N7 Cu2 I2 106.5(3) . . ?
N4 Cu2 I2 101.9(3) 3_655 . ?
I1 Cu2 I2 106.57(6) . . ?
Cu1 Cu2 I2 55.73(5) . . ?
N6 Cu3 N5 108.8(4) . . ?
N6 Cu3 Cu4 168.5(3) . . ?
N5 Cu3 Cu4 82.7(3) . . ?
N6 Cu3 I3 115.8(3) . . ?
N5 Cu3 I3 103.6(4) . . ?
Cu4 Cu3 I3 59.17(7) . . ?
N6 Cu3 I2 108.3(3) . . ?
N5 Cu3 I2 105.5(4) . . ?
Cu4 Cu3 I2 67.89(7) . . ?
I3 Cu3 I2 114.21(6) . . ?
N6 Cu3 Cu1 106.4(3) . . ?
N5 Cu3 Cu1 144.5(3) . . ?
Cu4 Cu3 Cu1 62.23(6) . . ?
I3 Cu3 Cu1 63.77(5) . . ?
I2 Cu3 Cu1 58.37(5) . . ?
I4 Cu4 Cu3 143.56(9) . . ?
I4 Cu4 I3 134.15(10) . . ?
Cu3 Cu4 I3 64.86(6) . . ?
I4 Cu4 Cu1 146.82(9) . . ?
Cu3 Cu4 Cu1 63.58(6) . . ?
I3 Cu4 Cu1 66.05(6) . . ?
I4 Cu4 I2 113.49(9) . . ?
Cu3 Cu4 I2 59.88(6) . . ?
I3 Cu4 I2 112.35(6) . . ?
Cu1 Cu4 I2 56.42(6) . . ?
I4 Cu4 Cu5 58.16(6) . . ?
Cu3 Cu4 Cu5 122.82(10) . . ?
I3 Cu4 Cu5 76.13(8) . . ?
Cu1 Cu4 Cu5 133.40(10) . . ?
I2 Cu4 Cu5 170.14(8) . . ?
N3 Cu5 N2 125.6(5) . . ?
N3 Cu5 I4 112.7(3) . . ?
N2 Cu5 I4 116.0(3) . . ?
N3 Cu5 Cu4 120.7(3) . . ?
N2 Cu5 Cu4 108.2(3) . . ?
I4 Cu5 Cu4 51.18(5) . . ?
Cu1 I1 Cu2 63.50(5) . . ?
Cu1 I2 Cu3 61.29(5) . . ?
Cu1 I2 Cu2 60.47(5) . . ?
Cu3 I2 Cu2 98.97(5) . . ?
Cu1 I2 Cu4 57.98(5) . . ?
Cu3 I2 Cu4 52.23(5) . . ?
Cu2 I2 Cu4 118.41(6) . . ?
Cu4 I3 Cu3 55.97(6) . . ?
Cu4 I3 Cu1 59.24(6) . . ?
Cu3 I3 Cu1 58.61(5) . . ?
Cu4 I4 Cu5 70.65(8) . . ?
C1 O1 Pr1 134.6(7) . 2_655 ?
C1 O2 Pr2 133.3(7) . 2_655 ?
C7 O3 Pr2 140.4(8) . 2_655 ?
C7 O4 Pr1 124.3(8) . 2_755 ?
C13 O5 Pr2 124.9(8) . 1_655 ?
C13 O6 Pr1 147.3(7) . . ?
C19 O7 Pr1 103.7(7) . . ?
C19 O8 Pr2 168.5(8) . . ?
C25 O9 Pr1 138.3(8) . . ?
C25 O10 Pr2 139.8(8) . . ?
C31 O11 Pr2 159.5(8) . 4 ?
C31 O12 Pr1 138.9(8) . 4_455 ?
C37 O13 Pr1 176.4(8) . 4_455 ?
C37 O14 Pr2 114.8(8) . 4_455 ?
Pr1 O15 H15B 105.3 . . ?
Pr1 O15 H15C 99.0 . . ?
H15B O15 H15C 155.2 . . ?
Pr2 O16 H16B 100.7 . . ?
Pr2 O16 H16C 121.1 . . ?
H16B O16 H16C 122.1 . . ?
C4 N1 C5 119.6(11) . . ?
C4 N1 Cu1 118.1(9) . . ?
C5 N1 Cu1 122.3(9) . . ?
C10 N2 C11 116.7(12) . . ?
C10 N2 Cu5 123.2(9) . . ?
C11 N2 Cu5 119.3(9) . . ?
C17 N3 C16 116.4(13) . . ?
C17 N3 Cu5 122.6(10) . . ?
C16 N3 Cu5 120.8(10) . . ?
C22 N4 C23 115.1(12) . . ?
C22 N4 Cu2 117.1(9) . 3_645 ?
C23 N4 Cu2 127.8(9) . 3_645 ?
C29 N5 C28 117.0(11) . . ?
C29 N5 Cu3 122.7(10) . . ?
C28 N5 Cu3 120.3(10) . . ?
C36 N6 C35 115.1(11) . . ?
C36 N6 Cu3 121.3(9) . . ?
C35 N6 Cu3 123.5(9) . . ?
C42 N7 C40 114.1(11) . . ?
C42 N7 Cu2 125.7(9) . . ?
C40 N7 Cu2 120.1(9) . . ?
O2 C1 O1 126.6(11) . . ?
O2 C1 C2 116.5(11) . . ?
O1 C1 C2 116.8(11) . . ?
C3 C2 C6 116.6(11) . . ?
C3 C2 C1 123.7(12) . . ?
C6 C2 C1 119.6(11) . . ?
C2 C3 C4 120.9(12) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
N1 C4 C3 120.8(12) . . ?
N1 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
N1 C5 C6 120.2(13) . . ?
N1 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C2 C6 C5 121.7(12) . . ?
C2 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
O4 C7 O3 124.4(12) . . ?
O4 C7 C8 118.0(11) . . ?
O3 C7 C8 117.5(11) . . ?
C9 C8 C12 118.6(11) . . ?
C9 C8 C7 122.2(11) . . ?
C12 C8 C7 119.1(11) . . ?
C8 C9 C10 117.9(11) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.0 . . ?
N2 C10 C9 124.1(12) . . ?
N2 C10 H10A 117.9 . . ?
C9 C10 H10A 117.9 . . ?
N2 C11 C12 123.7(12) . . ?
N2 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 C8 118.9(12) . . ?
C11 C12 H12A 120.5 . . ?
C8 C12 H12A 120.5 . . ?
O5 C13 O6 124.6(12) . . ?
O5 C13 C14 120.9(11) . . ?
O6 C13 C14 114.4(11) . . ?
C15 C14 C18 117.0(13) . . ?
C15 C14 C13 123.5(12) . . ?
C18 C14 C13 119.5(12) . . ?
C14 C15 C16 119.2(13) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
N3 C16 C15 123.9(14) . . ?
N3 C16 H16A 118.0 . . ?
C15 C16 H16A 118.0 . . ?
N3 C17 C18 122.6(14) . . ?
N3 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C14 C18 C17 120.8(14) . . ?
C14 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
O8 C19 O7 123.6(12) . . ?
O8 C19 C20 119.8(12) . . ?
O7 C19 C20 116.5(11) . . ?
C24 C20 C21 118.4(12) . . ?
C24 C20 C19 123.3(12) . . ?
C21 C20 C19 118.2(12) . . ?
C20 C21 C22 117.3(13) . . ?
C20 C21 H21A 121.4 . . ?
C22 C21 H21A 121.4 . . ?
N4 C22 C21 125.2(13) . . ?
N4 C22 H22A 117.4 . . ?
C21 C22 H22A 117.4 . . ?
N4 C23 C24 125.0(12) . . ?
N4 C23 H23A 117.5 . . ?
C24 C23 H23A 117.5 . . ?
C20 C24 C23 118.9(13) . . ?
C20 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
O9 C25 O10 126.8(11) . . ?
O9 C25 C26 115.8(12) . . ?
O10 C25 C26 117.3(12) . . ?
C30 C26 C27 117.7(10) . . ?
C30 C26 C25 122.5(13) . . ?
C27 C26 C25 119.8(12) . . ?
C28 C27 C26 118.9(12) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
N5 C28 C27 123.0(14) . . ?
N5 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
N5 C29 C30 123.8(13) . . ?
N5 C29 H29A 118.1 . . ?
C30 C29 H29A 118.1 . . ?
C26 C30 C29 119.5(13) . . ?
C26 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
O12 C31 O11 125.8(11) . . ?
O12 C31 C32 117.9(11) . . ?
O11 C31 C32 116.3(11) . . ?
C33 C32 C34 117.1(11) . . ?
C33 C32 C31 122.5(11) . . ?
C34 C32 C31 120.4(11) . . ?
C32 C33 C36 120.7(12) . . ?
C32 C33 H33A 119.7 . . ?
C36 C33 H33A 119.7 . . ?
C35 C34 C32 118.8(12) . . ?
C35 C34 H34A 120.6 . . ?
C32 C34 H34A 120.6 . . ?
C34 C35 N6 125.1(13) . . ?
C34 C35 H35A 117.4 . . ?
N6 C35 H35A 117.4 . . ?
N6 C36 C33 123.1(13) . . ?
N6 C36 H36A 118.4 . . ?
C33 C36 H36A 118.4 . . ?
O14 C37 O13 122.4(12) . . ?
O14 C37 C38 121.4(12) . . ?
O13 C37 C38 116.2(12) . . ?
C41 C38 C39 119.4(13) . . ?
C41 C38 C37 119.6(12) . . ?
C39 C38 C37 121.0(13) . . ?
C38 C39 C40 119.0(13) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
N7 C40 C39 123.4(12) . . ?
N7 C40 H40A 118.3 . . ?
C39 C40 H40A 118.3 . . ?
C38 C41 C42 117.6(12) . . ?
C38 C41 H41A 121.2 . . ?
C42 C41 H41A 121.2 . . ?
N7 C42 C41 126.4(13) . . ?
N7 C42 H42A 116.8 . . ?
C41 C42 H42A 116.8 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C49A 111(3) . . ?
C48A C43A C49A 128(3) . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
C44B C43B C48B 120.0 . . ?
C44B C43B C49B 112(4) . . ?
C48B C43B C49B 123(4) . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
C43B C49B H49D 109.5 . . ?
C43B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C43B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?

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
O15 H15B O16 0.82 2.54 3.216(11) 140.0 4_545
O15 H15C O16 0.82 2.29 3.034(10) 150.2 1_655
O15 H15C O6 0.82 2.48 2.962(11) 119.0 .
O16 H16B O15 0.82 2.24 3.034(10) 163.7 1_455
O16 H16B O6 0.82 2.46 2.933(11) 118.1 1_455
O16 H16C O1 0.82 2.32 2.827(11) 121.1 3_645
O16 H16C O15 0.82 2.49 3.216(11) 148.9 4_445

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.233


####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 897910'
_audit_update_record             
;
2012-08-23 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
#TrackingRef '4.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H32 Cu5 I4 N7 O16 Pr2, C6 H6'
_chemical_formula_sum            'C48 H38 Cu5 I4 N7 O16 Pr2'
_chemical_formula_weight         2076.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   9.24720(10)
_cell_length_b                   21.2695(2)
_cell_length_c                   30.2936(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5958.25(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3912
_exptl_absorpt_coefficient_mu    31.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11123
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         62.53
_reflns_number_total             9523
_reflns_number_gt                7788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1370P)²+46.6705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_number_reflns         8036
_refine_ls_number_parameters     727
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1715
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C43 C 0.707(3) 0.2212(11) 0.5145(9) 0.15(2) Uani 1 1 d G . .
H43 H 0.6746 0.1983 0.4902 0.176 Uiso 1 1 calc R . .
C44 C 0.733(3) 0.2852(11) 0.5105(7) 0.16(3) Uani 1 1 d G . .
H44 H 0.7193 0.3052 0.4835 0.193 Uiso 1 1 calc R . .
C45 C 0.781(3) 0.3194(8) 0.5468(10) 0.101(13) Uani 1 1 d G . .
H45 H 0.7990 0.3623 0.5441 0.121 Uiso 1 1 calc R . .
C46 C 0.802(2) 0.2895(16) 0.5871(8) 0.13(2) Uani 1 1 d G . .
H46 H 0.8342 0.3124 0.6114 0.161 Uiso 1 1 calc R . .
C47 C 0.775(2) 0.2255(16) 0.5911(8) 0.12(2) Uani 1 1 d G . .
H47 H 0.7895 0.2055 0.6181 0.145 Uiso 1 1 calc R . .
C48 C 0.728(3) 0.1913(8) 0.5548(12) 0.121(19) Uani 1 1 d G . .
H48 H 0.7098 0.1484 0.5575 0.145 Uiso 1 1 calc R . .
Pr1 Pr -0.00178(8) 0.08849(3) 0.99191(2) 0.0092(2) Uani 1 1 d . . .
Pr2 Pr 0.47046(8) 0.10347(3) 0.99573(2) 0.0102(2) Uani 1 1 d . . .
Cu1 Cu 0.5272(3) 0.37132(10) 0.73496(7) 0.0232(5) Uani 1 1 d . . .
Cu2 Cu 0.2884(3) 0.29592(10) 0.74279(7) 0.0203(5) Uani 1 1 d . . .
Cu3 Cu 0.2664(3) 0.25131(9) 0.66066(7) 0.0171(5) Uani 1 1 d . . .
Cu4 Cu 0.2552(4) 0.17355(12) 0.72140(9) 0.0418(7) Uani 1 1 d . . .
Cu5 Cu 0.0231(3) 0.08646(14) 0.73209(8) 0.0386(7) Uani 1 1 d . . .
I1 I 0.51778(11) 0.24401(4) 0.70486(3) 0.0173(2) Uani 1 1 d . . .
I2 I 0.25049(12) 0.41557(5) 0.74129(3) 0.0252(3) Uani 1 1 d . . .
I3 I 0.02687(12) 0.24239(5) 0.71046(3) 0.0244(3) Uani 1 1 d . . .
I4 I 0.30219(13) 0.06390(5) 0.74185(4) 0.0337(3) Uani 1 1 d . . .
C1 C -0.2733(15) 0.1250(6) 0.9160(5) 0.011(3) Uani 1 1 d U . .
C2 C -0.2141(17) 0.1217(6) 0.8691(5) 0.013(3) Uani 1 1 d U . .
C3 C -0.0743(18) 0.1418(9) 0.8622(6) 0.026(4) Uani 1 1 d . . .
H3 H -0.0212 0.1608 0.8846 0.031 Uiso 1 1 calc R . .
C4 C -0.016(2) 0.1326(9) 0.8204(5) 0.031(4) Uani 1 1 d . . .
H4 H 0.0782 0.1467 0.8157 0.038 Uiso 1 1 calc R . .
C5 C -0.225(2) 0.0917(9) 0.7944(6) 0.036(5) Uani 1 1 d . . .
H5 H -0.2788 0.0778 0.7704 0.043 Uiso 1 1 calc R . .
C6 C -0.294(2) 0.0969(7) 0.8346(5) 0.027(4) Uani 1 1 d . . .
H6 H -0.3890 0.0843 0.8384 0.032 Uiso 1 1 calc R . .
C7 C -0.2935(17) -0.0154(7) 0.9671(5) 0.018(3) Uani 1 1 d . . .
C8 C -0.2850(18) -0.0729(7) 0.9388(5) 0.018(3) Uani 1 1 d . . .
C9 C -0.1675(18) -0.0831(8) 0.9113(5) 0.020(3) Uani 1 1 d . . .
H9 H -0.0890 -0.0558 0.9125 0.024 Uiso 1 1 calc R . .
C10 C -0.165(2) -0.1322(8) 0.8825(6) 0.030(4) Uani 1 1 d . . .
H10 H -0.0859 -0.1367 0.8637 0.036 Uiso 1 1 calc R . .
C11 C -0.3868(18) -0.1661(7) 0.9066(5) 0.019(3) Uani 1 1 d . . .
H11 H -0.4621 -0.1951 0.9053 0.023 Uiso 1 1 calc R . .
C12 C -0.3983(18) -0.1166(7) 0.9355(6) 0.022(3) Uani 1 1 d . . .
H12 H -0.4806 -0.1121 0.9529 0.027 Uiso 1 1 calc R . .
C13 C -0.2483(16) 0.0578(6) 1.0699(4) 0.013(3) Uani 1 1 d U . .
C14 C -0.3128(18) 0.0221(7) 1.1095(5) 0.020(3) Uani 1 1 d U . .
C15 C -0.242(2) -0.0271(8) 1.1281(5) 0.032(4) Uani 1 1 d U . .
H15 H -0.1507 -0.0385 1.1182 0.039 Uiso 1 1 calc R . .
C16 C -0.312(3) -0.0620(10) 1.1641(6) 0.041(5) Uani 1 1 d . . .
H16 H -0.2672 -0.0974 1.1759 0.049 Uiso 1 1 calc R . .
C17 C -0.503(2) 0.0080(8) 1.1631(5) 0.029(4) Uani 1 1 d . . .
H17 H -0.5898 0.0209 1.1756 0.035 Uiso 1 1 calc R . .
C18 C -0.4457(19) 0.0423(8) 1.1283(5) 0.025(4) Uani 1 1 d . . .
H18 H -0.4933 0.0776 1.1175 0.030 Uiso 1 1 calc R . .
C19 C 0.2289(15) 0.1950(6) 0.9384(5) 0.010(3) Uani 1 1 d U . .
C20 C 0.2470(17) 0.2207(6) 0.8919(5) 0.016(3) Uani 1 1 d . . .
C21 C 0.3596(18) 0.1995(7) 0.8656(5) 0.019(3) Uani 1 1 d . . .
H21 H 0.4270 0.1708 0.8762 0.022 Uiso 1 1 calc R . .
C22 C 0.3683(18) 0.2226(7) 0.8233(5) 0.021(3) Uani 1 1 d . . .
H22 H 0.4400 0.2067 0.8049 0.025 Uiso 1 1 calc R . .
C23 C 0.1761(19) 0.2875(7) 0.8329(5) 0.022(4) Uani 1 1 d . . .
H23 H 0.1148 0.3184 0.8218 0.026 Uiso 1 1 calc R . .
C24 C 0.1520(17) 0.2670(7) 0.8753(5) 0.017(3) Uani 1 1 d . . .
H24 H 0.0766 0.2829 0.8922 0.020 Uiso 1 1 calc R . .
C25 C 0.7687(16) 0.3527(6) 0.9297(5) 0.013(3) Uani 1 1 d U . .
C26 C 0.7082(18) 0.3524(7) 0.8828(5) 0.018(3) Uani 1 1 d . . .
C27 C 0.7607(19) 0.3138(8) 0.8501(5) 0.026(4) Uani 1 1 d . . .
H27 H 0.8347 0.2855 0.8563 0.031 Uiso 1 1 calc R . .
C28 C 0.7043(18) 0.3171(8) 0.8088(6) 0.024(3) Uani 1 1 d U . .
H28 H 0.7345 0.2877 0.7880 0.029 Uiso 1 1 calc R . .
C29 C 0.558(2) 0.3991(9) 0.8287(6) 0.034(4) Uani 1 1 d U . .
H29 H 0.4889 0.4292 0.8216 0.041 Uiso 1 1 calc R . .
C30 C 0.603(2) 0.3968(8) 0.8718(6) 0.032(4) Uani 1 1 d U . .
H30 H 0.5643 0.4237 0.8930 0.038 Uiso 1 1 calc R . .
C31 C 0.7956(17) 0.5357(6) 0.5823(4) 0.014(3) Uani 1 1 d U . .
C32 C 0.7332(18) 0.4961(6) 0.6195(5) 0.016(3) Uani 1 1 d . . .
C33 C 0.823(2) 0.4664(8) 0.6491(5) 0.026(4) Uani 1 1 d . . .
H33 H 0.9232 0.4716 0.6477 0.031 Uiso 1 1 calc R . .
C34 C 0.7621(17) 0.4291(7) 0.6804(5) 0.018(3) Uani 1 1 d U . .
H34 H 0.8236 0.4077 0.6995 0.022 Uiso 1 1 calc R . .
C35 C 0.5342(19) 0.4518(7) 0.6572(5) 0.024(3) Uani 1 1 d U . .
H35 H 0.4344 0.4483 0.6600 0.029 Uiso 1 1 calc R . .
C36 C 0.5888(18) 0.4891(8) 0.6234(5) 0.021(3) Uani 1 1 d . . .
H36 H 0.5266 0.5090 0.6037 0.025 Uiso 1 1 calc R . .
C37 C 0.2509(18) 0.0125(7) 0.5368(5) 0.018(3) Uani 1 1 d . . .
C38 C 0.2501(18) 0.0707(7) 0.5664(5) 0.021(3) Uani 1 1 d . . .
C39 C 0.3845(19) 0.0968(7) 0.5776(6) 0.022(3) Uani 1 1 d U . .
H39 H 0.4709 0.0805 0.5668 0.026 Uiso 1 1 calc R . .
C40 C 0.3812(19) 0.1487(9) 0.6058(6) 0.032(4) Uani 1 1 d . . .
H40 H 0.4691 0.1668 0.6136 0.039 Uiso 1 1 calc R . .
C41 C 0.1345(19) 0.1474(8) 0.6089(5) 0.023(4) Uani 1 1 d . . .
H41 H 0.0482 0.1652 0.6185 0.027 Uiso 1 1 calc R . .
C42 C 0.1288(19) 0.0962(8) 0.5824(6) 0.031(4) Uani 1 1 d . . .
H42 H 0.0398 0.0787 0.5751 0.037 Uiso 1 1 calc R . .
N1 N -0.0812(17) 0.1057(7) 0.7873(5) 0.030(3) Uani 1 1 d . . .
N2 N -0.2735(14) -0.1745(5) 0.8804(4) 0.015(3) Uani 1 1 d . . .
N3 N -0.4369(16) -0.0433(8) 1.1795(5) 0.031(3) Uani 1 1 d . . .
N4 N 0.2786(14) 0.2669(5) 0.8071(4) 0.017(3) Uani 1 1 d . . .
N5 N 0.6049(15) 0.3617(6) 0.7959(5) 0.023(3) Uani 1 1 d U . .
N6 N 0.6171(13) 0.4210(6) 0.6858(4) 0.015(3) Uani 1 1 d U . .
N7 N 0.2624(14) 0.1739(5) 0.6223(4) 0.014(2) Uani 1 1 d U . .
O1 O -0.1918(12) 0.1400(5) 0.9462(4) 0.022(2) Uani 1 1 d U . .
O2 O -0.4092(12) 0.1128(5) 0.9212(3) 0.021(2) Uani 1 1 d . . .
O3 O -0.1770(14) 0.0124(6) 0.9747(4) 0.031(3) Uani 1 1 d U . .
O4 O -0.4158(11) 0.0017(5) 0.9782(4) 0.020(2) Uani 1 1 d . . .
O5 O -0.1236(13) 0.0488(5) 1.0617(4) 0.025(3) Uani 1 1 d . . .
O6 O -0.3344(12) 0.0945(5) 1.0507(3) 0.021(2) Uani 1 1 d . . .
O7 O -0.0982(11) 0.1794(4) 1.0382(3) 0.018(2) Uani 1 1 d DU . .
O8 O 0.1063(10) 0.1811(4) 0.9511(3) 0.012(2) Uani 1 1 d U . .
O9 O 0.3414(11) 0.1915(4) 0.9604(3) 0.012(2) Uani 1 1 d U . .
O10 O 0.6137(11) 0.2065(4) 0.9959(4) 0.021(2) Uani 1 1 d D . .
O11 O 0.6914(11) 0.3738(5) 0.9609(3) 0.017(2) Uani 1 1 d U . .
O12 O 0.8972(11) 0.3349(5) 0.9353(3) 0.018(2) Uani 1 1 d U . .
O13 O 0.9280(11) 0.5403(5) 0.5790(3) 0.018(2) Uani 1 1 d . . .
O14 O 0.7077(11) 0.5629(5) 0.5562(3) 0.017(2) Uani 1 1 d U . .
O15 O 0.3633(12) 0.0013(4) 0.5149(4) 0.022(2) Uani 1 1 d . . .
O16 O 0.1392(11) -0.0188(4) 0.5365(3) 0.021(2) Uani 1 1 d U . .
H7A H -0.1099 0.2201 1.0342 0.026 Uiso 1 1 d RD . .
H7B H -0.1672 0.1630 1.0646 0.026 Uiso 1 1 d RD . .
H10A H 0.6774 0.1873 1.0124 0.026 Uiso 1 1 d RD . .
H10B H 0.6247 0.2455 1.0007 0.026 Uiso 1 1 d RD . .


_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
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
Pr1 O3 2.348(12) . ?
Pr1 O15 2.403(9) 2 ?
Pr1 O11 2.425(10) 4_457 ?
Pr1 O13 2.476(10) 3_646 ?
Pr1 O1 2.491(11) . ?
Pr1 O5 2.541(11) . ?
Pr1 O8 2.532(9) . ?
Pr1 O7 2.549(10) . ?
Pr2 O16 2.408(10) 2 ?
Pr2 O14 2.437(10) 3_646 ?
Pr2 O9 2.466(9) . ?
Pr2 O6 2.463(10) 1_655 ?
Pr2 O4 2.465(9) 1_655 ?
Pr2 O2 2.524(11) 1_655 ?
Pr2 O12 2.557(10) 4_457 ?
Pr2 O10 2.560(9) . ?
Pr2 O11 2.936(10) 4_457 ?
Cu1 N5 1.990(14) . ?
Cu1 N6 2.006(12) . ?
Cu1 I2 2.733(3) . ?
Cu1 Cu2 2.739(3) . ?
Cu1 I1 2.859(2) . ?
Cu2 N4 2.045(13) . ?
Cu2 I2 2.569(2) . ?
Cu2 I1 2.653(2) . ?
Cu2 Cu3 2.670(3) . ?
Cu2 Cu4 2.700(3) . ?
Cu2 I3 2.847(3) . ?
Cu3 N2 2.010(12) 3_556 ?
Cu3 N7 2.015(12) . ?
Cu3 Cu4 2.476(3) . ?
Cu3 I3 2.687(2) . ?
Cu3 I1 2.687(3) . ?
Cu4 I4 2.452(3) . ?
Cu4 I3 2.591(3) . ?
Cu4 Cu5 2.854(5) . ?
Cu4 I1 2.897(4) . ?
Cu5 N1 1.974(15) . ?
Cu5 N3 2.003(15) 2_454 ?
Cu5 I4 2.642(3) . ?
C1 O1 1.226(18) . ?
C1 O2 1.293(19) . ?
C1 C2 1.525(19) . ?
C2 C6 1.38(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.39(2) . ?
C4 N1 1.30(2) . ?
C5 N1 1.38(2) . ?
C5 C6 1.38(2) . ?
C7 O4 1.23(2) . ?
C7 O3 1.25(2) . ?
C7 C8 1.50(2) . ?
C8 C9 1.39(2) . ?
C8 C12 1.40(2) . ?
C9 C10 1.36(2) . ?
C10 N2 1.35(2) . ?
C11 N2 1.33(2) . ?
C11 C12 1.37(2) . ?
C13 O5 1.20(2) . ?
C13 O6 1.258(18) . ?
C13 C14 1.54(2) . ?
C14 C15 1.36(3) . ?
C14 C18 1.42(2) . ?
C15 C16 1.47(3) . ?
C16 N3 1.31(3) . ?
C17 N3 1.34(2) . ?
C17 C18 1.39(2) . ?
C19 O9 1.237(18) . ?
C19 O8 1.233(18) . ?
C19 C20 1.52(2) . ?
C20 C21 1.39(2) . ?
C20 C24 1.41(2) . ?
C21 C22 1.37(2) . ?
C22 N4 1.35(2) . ?
C23 N4 1.31(2) . ?
C23 C24 1.37(2) . ?
C25 O12 1.258(19) . ?
C25 O11 1.265(18) . ?
C25 C26 1.53(2) . ?
C26 C30 1.40(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.36(2) . ?
C28 N5 1.38(2) . ?
C29 N5 1.35(2) . ?
C29 C30 1.37(3) . ?
C31 O13 1.23(2) . ?
C31 O14 1.272(18) . ?
C31 C32 1.52(2) . ?
C32 C36 1.35(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.36(2) . ?
C34 N6 1.36(2) . ?
C35 N6 1.33(2) . ?
C35 C36 1.39(2) . ?
C37 O16 1.229(19) . ?
C37 O15 1.25(2) . ?
C37 C38 1.53(2) . ?
C38 C42 1.34(3) . ?
C38 C39 1.40(2) . ?
C39 C40 1.40(3) . ?
C40 N7 1.32(2) . ?
C41 N7 1.37(2) . ?
C41 C42 1.35(2) . ?
N2 Cu3 2.010(12) 3_546 ?
N3 Cu5 2.003(15) 2_455 ?
O2 Pr2 2.524(11) 1_455 ?
O4 Pr2 2.465(9) 1_455 ?
O6 Pr2 2.463(10) 1_455 ?
O11 Pr1 2.425(10) 4_557 ?
O11 Pr2 2.936(10) 4_557 ?
O12 Pr2 2.557(10) 4_557 ?
O13 Pr1 2.476(10) 3_656 ?
O14 Pr2 2.437(10) 3_656 ?
O15 Pr1 2.403(9) 2_554 ?
O16 Pr2 2.408(10) 2_554 ?

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
C44 C43 C48 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C43 120.0 . . ?
O3 Pr1 O15 83.4(4) . 2 ?
O3 Pr1 O11 150.1(4) . 4_457 ?
O15 Pr1 O11 72.5(3) 2 4_457 ?
O3 Pr1 O13 73.3(4) . 3_646 ?
O15 Pr1 O13 77.1(4) 2 3_646 ?
O11 Pr1 O13 116.5(4) 4_457 3_646 ?
O3 Pr1 O1 72.1(4) . . ?
O15 Pr1 O1 152.5(4) 2 . ?
O11 Pr1 O1 134.6(3) 4_457 . ?
O13 Pr1 O1 83.9(4) 3_646 . ?
O3 Pr1 O5 69.5(4) . . ?
O15 Pr1 O5 74.4(4) 2 . ?
O11 Pr1 O5 86.9(4) 4_457 . ?
O13 Pr1 O5 135.0(4) 3_646 . ?
O1 Pr1 O5 107.2(4) . . ?
O3 Pr1 O8 134.4(4) . . ?
O15 Pr1 O8 123.3(4) 2 . ?
O11 Pr1 O8 74.9(3) 4_457 . ?
O13 Pr1 O8 77.8(3) 3_646 . ?
O1 Pr1 O8 70.4(3) . . ?
O5 Pr1 O8 147.2(3) . . ?
O3 Pr1 O7 113.8(4) . . ?
O15 Pr1 O7 129.0(4) 2 . ?
O11 Pr1 O7 71.5(3) 4_457 . ?
O13 Pr1 O7 152.5(3) 3_646 . ?
O1 Pr1 O7 74.1(3) . . ?
O5 Pr1 O7 68.9(3) . . ?
O8 Pr1 O7 79.4(3) . . ?
O16 Pr2 O14 77.4(3) 2 3_646 ?
O16 Pr2 O9 125.9(3) 2 . ?
O14 Pr2 O9 70.2(3) 3_646 . ?
O16 Pr2 O6 84.5(3) 2 1_655 ?
O14 Pr2 O6 154.8(3) 3_646 1_655 ?
O9 Pr2 O6 135.0(3) . 1_655 ?
O16 Pr2 O4 68.5(3) 2 1_655 ?
O14 Pr2 O4 80.7(4) 3_646 1_655 ?
O9 Pr2 O4 141.3(3) . 1_655 ?
O6 Pr2 O4 76.4(4) 1_655 1_655 ?
O16 Pr2 O2 134.7(3) 2 1_655 ?
O14 Pr2 O2 75.4(4) 3_646 1_655 ?
O9 Pr2 O2 76.4(3) . 1_655 ?
O6 Pr2 O2 106.7(4) 1_655 1_655 ?
O4 Pr2 O2 71.8(4) 1_655 1_655 ?
O16 Pr2 O12 81.5(3) 2 4_457 ?
O14 Pr2 O12 122.0(3) 3_646 4_457 ?
O9 Pr2 O12 80.6(3) . 4_457 ?
O6 Pr2 O12 71.4(3) 1_655 4_457 ?
O4 Pr2 O12 137.7(4) 1_655 4_457 ?
O2 Pr2 O12 143.8(3) 1_655 4_457 ?
O16 Pr2 O10 149.0(3) 2 . ?
O14 Pr2 O10 130.8(3) 3_646 . ?
O9 Pr2 O10 66.5(3) . . ?
O6 Pr2 O10 71.7(3) 1_655 . ?
O4 Pr2 O10 122.1(3) 1_655 . ?
O2 Pr2 O10 72.9(4) 1_655 . ?
O12 Pr2 O10 72.4(3) 4_457 . ?
O16 Pr2 O11 61.5(3) 2 4_457 ?
O14 Pr2 O11 75.7(3) 3_646 4_457 ?
O9 Pr2 O11 69.1(3) . 4_457 ?
O6 Pr2 O11 110.7(3) 1_655 4_457 ?
O4 Pr2 O11 128.0(3) 1_655 4_457 ?
O2 Pr2 O11 140.8(3) 1_655 4_457 ?
O12 Pr2 O11 46.9(3) 4_457 4_457 ?
O10 Pr2 O11 108.2(3) . 4_457 ?
N5 Cu1 N6 126.4(5) . . ?
N5 Cu1 I2 108.0(4) . . ?
N6 Cu1 I2 105.0(4) . . ?
N5 Cu1 Cu2 98.6(4) . . ?
N6 Cu1 Cu2 135.0(4) . . ?
I2 Cu1 Cu2 56.00(7) . . ?
N5 Cu1 I1 102.1(4) . . ?
N6 Cu1 I1 105.9(4) . . ?
I2 Cu1 I1 108.67(9) . . ?
Cu2 Cu1 I1 56.54(7) . . ?
N4 Cu2 I2 108.1(3) . . ?
N4 Cu2 I1 108.8(4) . . ?
I2 Cu2 I1 120.90(9) . . ?
N4 Cu2 Cu3 140.9(3) . . ?
I2 Cu2 Cu3 108.97(9) . . ?
I1 Cu2 Cu3 60.62(7) . . ?
N4 Cu2 Cu4 86.1(3) . . ?
I2 Cu2 Cu4 159.26(12) . . ?
I1 Cu2 Cu4 65.52(9) . . ?
Cu3 Cu2 Cu4 54.91(8) . . ?
N4 Cu2 Cu1 107.2(4) . . ?
I2 Cu2 Cu1 61.87(8) . . ?
I1 Cu2 Cu1 64.00(8) . . ?
Cu3 Cu2 Cu1 100.87(10) . . ?
Cu4 Cu2 Cu1 129.43(13) . . ?
N4 Cu2 I3 99.7(4) . . ?
I2 Cu2 I3 105.92(9) . . ?
I1 Cu2 I3 111.33(8) . . ?
Cu3 Cu2 I3 58.18(7) . . ?
Cu4 Cu2 I3 55.61(9) . . ?
Cu1 Cu2 I3 152.77(10) . . ?
N2 Cu3 N7 106.5(5) 3_556 . ?
N2 Cu3 Cu4 170.2(4) 3_556 . ?
N7 Cu3 Cu4 83.2(3) . . ?
N2 Cu3 Cu2 107.2(3) 3_556 . ?
N7 Cu3 Cu2 146.0(3) . . ?
Cu4 Cu3 Cu2 63.15(9) . . ?
N2 Cu3 I3 115.5(4) 3_556 . ?
N7 Cu3 I3 104.5(4) . . ?
Cu4 Cu3 I3 60.07(10) . . ?
Cu2 Cu3 I3 64.19(7) . . ?
N2 Cu3 I1 109.0(4) 3_556 . ?
N7 Cu3 I1 104.8(4) . . ?
Cu4 Cu3 I1 68.12(10) . . ?
Cu2 Cu3 I1 59.37(7) . . ?
I3 Cu3 I1 115.43(8) . . ?
I4 Cu4 Cu3 144.65(14) . . ?
I4 Cu4 I3 135.59(15) . . ?
Cu3 Cu4 I3 64.00(9) . . ?
I4 Cu4 Cu2 146.74(14) . . ?
Cu3 Cu4 Cu2 61.94(9) . . ?
I3 Cu4 Cu2 65.07(8) . . ?
I4 Cu4 Cu5 59.15(9) . . ?
Cu3 Cu4 Cu5 123.33(15) . . ?
I3 Cu4 Cu5 76.61(12) . . ?
Cu2 Cu4 Cu5 133.16(15) . . ?
I4 Cu4 I1 112.78(13) . . ?
Cu3 Cu4 I1 59.39(9) . . ?
I3 Cu4 I1 111.63(9) . . ?
Cu2 Cu4 I1 56.46(8) . . ?
Cu5 Cu4 I1 170.35(13) . . ?
N1 Cu5 N3 125.1(6) . 2_454 ?
N1 Cu5 I4 114.8(5) . . ?
N3 Cu5 I4 113.2(5) 2_454 . ?
N1 Cu5 Cu4 109.2(4) . . ?
N3 Cu5 Cu4 120.4(4) 2_454 . ?
I4 Cu5 Cu4 52.82(9) . . ?
Cu2 I1 Cu3 60.01(7) . . ?
Cu2 I1 Cu1 59.47(7) . . ?
Cu3 I1 Cu1 97.50(7) . . ?
Cu2 I1 Cu4 58.01(8) . . ?
Cu3 I1 Cu4 52.49(7) . . ?
Cu1 I1 Cu4 117.41(8) . . ?
Cu2 I2 Cu1 62.12(8) . . ?
Cu4 I3 Cu3 55.93(8) . . ?
Cu4 I3 Cu2 59.32(8) . . ?
Cu3 I3 Cu2 57.63(7) . . ?
Cu4 I4 Cu5 68.02(11) . . ?
O1 C1 O2 123.9(13) . . ?
O1 C1 C2 119.0(13) . . ?
O2 C1 C2 117.0(12) . . ?
C6 C2 C3 120.2(14) . . ?
C6 C2 C1 122.1(14) . . ?
C3 C2 C1 117.7(13) . . ?
C2 C3 C4 117.4(15) . . ?
N1 C4 C3 125.5(16) . . ?
N1 C5 C6 124.4(16) . . ?
C2 C6 C5 116.9(16) . . ?
O4 C7 O3 126.9(14) . . ?
O4 C7 C8 116.4(13) . . ?
O3 C7 C8 116.5(14) . . ?
C9 C8 C12 116.0(13) . . ?
C9 C8 C7 120.9(13) . . ?
C12 C8 C7 122.9(14) . . ?
C10 C9 C8 121.3(15) . . ?
N2 C10 C9 121.8(16) . . ?
N2 C11 C12 123.1(14) . . ?
C11 C12 C8 119.7(15) . . ?
O5 C13 O6 127.9(14) . . ?
O5 C13 C14 117.1(13) . . ?
O6 C13 C14 114.9(13) . . ?
C15 C14 C18 118.9(16) . . ?
C15 C14 C13 121.2(15) . . ?
C18 C14 C13 119.8(14) . . ?
C14 C15 C16 119.1(19) . . ?
N3 C16 C15 120.0(19) . . ?
N3 C17 C18 122.3(17) . . ?
C17 C18 C14 118.4(15) . . ?
O9 C19 O8 126.3(13) . . ?
O9 C19 C20 115.3(13) . . ?
O8 C19 C20 118.4(13) . . ?
C21 C20 C24 119.2(14) . . ?
C21 C20 C19 119.9(13) . . ?
C24 C20 C19 120.8(14) . . ?
C22 C21 C20 117.6(15) . . ?
N4 C22 C21 123.6(15) . . ?
N4 C23 C24 124.8(16) . . ?
C23 C24 C20 117.0(15) . . ?
O12 C25 O11 122.6(13) . . ?
O12 C25 C26 118.0(13) . . ?
O11 C25 C26 119.2(13) . . ?
C30 C26 C27 118.5(15) . . ?
C30 C26 C25 118.3(14) . . ?
C27 C26 C25 123.0(14) . . ?
C28 C27 C26 119.8(16) . . ?
C27 C28 N5 123.7(16) . . ?
N5 C29 C30 125.8(17) . . ?
C26 C30 C29 117.6(17) . . ?
O13 C31 O14 123.2(13) . . ?
O13 C31 C32 118.7(13) . . ?
O14 C31 C32 118.0(14) . . ?
C36 C32 C33 119.5(14) . . ?
C36 C32 C31 120.1(14) . . ?
C33 C32 C31 120.4(15) . . ?
C34 C33 C32 117.9(16) . . ?
N6 C34 C33 124.7(15) . . ?
N6 C35 C36 123.5(16) . . ?
C32 C36 C35 119.1(16) . . ?
O16 C37 O15 126.1(13) . . ?
O16 C37 C38 116.0(14) . . ?
O15 C37 C38 117.9(14) . . ?
C42 C38 C39 119.8(14) . . ?
C42 C38 C37 123.0(15) . . ?
C39 C38 C37 117.2(14) . . ?
C38 C39 C40 116.1(15) . . ?
N7 C40 C39 124.8(16) . . ?
N7 C41 C42 122.6(16) . . ?
C38 C42 C41 120.5(16) . . ?
C5 N1 C4 115.0(15) . . ?
C5 N1 Cu5 123.9(11) . . ?
C4 N1 Cu5 121.1(12) . . ?
C11 N2 C10 118.1(13) . . ?
C11 N2 Cu3 120.1(10) . 3_546 ?
C10 N2 Cu3 121.8(11) . 3_546 ?
C16 N3 C17 121.0(17) . . ?
C16 N3 Cu5 119.8(14) . 2_455 ?
C17 N3 Cu5 119.0(12) . 2_455 ?
C23 N4 C22 117.6(14) . . ?
C23 N4 Cu2 120.1(11) . . ?
C22 N4 Cu2 122.1(10) . . ?
C29 N5 C28 114.3(15) . . ?
C29 N5 Cu1 120.5(12) . . ?
C28 N5 Cu1 125.1(11) . . ?
C35 N6 C34 115.2(13) . . ?
C35 N6 Cu1 120.3(11) . . ?
C34 N6 Cu1 124.4(10) . . ?
C40 N7 C41 116.0(12) . . ?
C40 N7 Cu3 122.3(11) . . ?
C41 N7 Cu3 121.5(10) . . ?
C1 O1 Pr1 137.3(9) . . ?
C1 O2 Pr2 123.6(9) . 1_455 ?
C7 O3 Pr1 164.0(11) . . ?
C7 O4 Pr2 135.1(9) . 1_455 ?
C13 O5 Pr1 123.2(10) . . ?
C13 O6 Pr2 145.5(10) . 1_455 ?
C19 O8 Pr1 134.6(8) . . ?
C19 O9 Pr2 133.3(8) . . ?
C25 O11 Pr1 166.6(10) . 4_557 ?
C25 O11 Pr2 84.0(8) . 4_557 ?
Pr1 O11 Pr2 109.2(4) 4_557 4_557 ?
C25 O12 Pr2 101.9(9) . 4_557 ?
C31 O13 Pr1 112.1(9) . 3_656 ?
C31 O14 Pr2 173.7(9) . 3_656 ?
C37 O15 Pr1 138.2(9) . 2_554 ?
C37 O16 Pr2 139.7(10) . 2_554 ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        62.53
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         3.188
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.335
####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 1569473'
_audit_update_record             
;
2017-08-17 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H42 Cu7 I6 N7 O21 Pr2'
_chemical_formula_weight         2468.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/m

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

_cell_length_a                   7.0697(5)
_cell_length_b                   24.7757(19)
_cell_length_c                   18.1496(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0490(10)
_cell_angle_gamma                90.00
_cell_volume                     3139.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7543
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.77

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2300
_exptl_absorpt_coefficient_mu    6.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_T_max  0.5189
_exptl_absorpt_process_details   'SADABS (drick 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30634
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.25
_reflns_number_total             5826
_reflns_number_gt                5276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+18.8245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5826
_refine_ls_number_parameters     413
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.71713(5) 0.596968(12) 0.015558(16) 0.02451(10) Uani 1 1 d . . .
Cu1 Cu 0.25082(15) 0.68363(6) 0.44611(5) 0.0712(4) Uani 1 1 d . . .
Cu2 Cu 0.26952(19) 0.7500 0.56708(7) 0.0464(3) Uani 1 2 d S . .
Cu3 Cu 0.32496(14) 0.58038(4) 0.56057(5) 0.0489(2) Uani 1 1 d . . .
Cu4 Cu -0.12384(14) 0.50789(4) 0.54463(5) 0.0470(2) Uani 1 1 d . . .
I1 I -0.02675(9) 0.7500 0.44219(4) 0.04023(15) Uani 1 2 d S . .
I2 I 0.51985(6) 0.670182(17) 0.55633(2) 0.03761(12) Uani 1 1 d . . .
I3 I -0.00925(6) 0.589390(16) 0.47014(2) 0.03480(11) Uani 1 1 d . . .
I4 I -0.5000 0.5000 0.5000 0.0680(3) Uani 1 2 d S . .
O1 O 0.4401(8) 0.6257(3) 0.0857(3) 0.0626(15) Uani 1 1 d . . .
O2 O 0.7318(8) 0.6333(2) 0.1453(3) 0.0569(14) Uani 1 1 d . . .
O3 O -0.3119(12) 0.7500 0.8472(5) 0.070(2) Uani 1 2 d S . .
O4 O -0.0350(12) 0.7500 0.9181(4) 0.0558(19) Uani 1 2 d S . .
O5 O 0.4273(7) 0.56216(19) 0.9500(2) 0.0399(11) Uani 1 1 d . . .
O6 O 0.2942(7) 0.48268(18) 0.9180(2) 0.0432(11) Uani 1 1 d . . .
O7 O -0.1981(7) 0.52957(18) 0.9231(2) 0.0411(11) Uani 1 1 d . . .
O8 O -0.1740(8) 0.61494(19) 0.8963(2) 0.0460(12) Uani 1 1 d . . .
O9 O 1.0534(7) 0.5727(2) 0.0570(3) 0.0470(12) Uani 1 1 d . . .
O10 O 0.5578(10) 0.6783(2) -0.0442(4) 0.0756(19) Uani 1 1 d . . .
O11 O 0.9385(10) 0.6776(2) 0.0345(3) 0.083(2) Uani 1 1 d . . .
H9A H 1.0960 0.5417 0.0592 0.124 Uiso 1 1 d R . .
H9B H 1.1408 0.5914 0.0487 0.124 Uiso 1 1 d R . .
H10A H 0.6201 0.7020 -0.0618 0.124 Uiso 1 1 d R . .
H10B H 0.4586 0.6928 -0.0397 0.124 Uiso 1 1 d R . .
H11A H 0.9150 0.7041 0.0573 0.124 Uiso 1 1 d R . .
H11B H 1.0160 0.6877 0.0081 0.124 Uiso 1 1 d R . .
H12A H 0.7571 0.7500 0.1333 0.124 Uiso 0.50 2 d SPRD . .
H12B H 0.8588 0.7500 0.2053 0.124 Uiso 0.50 2 d SPRD . .
O12 O 0.8700(15) 0.7500 0.1586(5) 0.043(3) Uani 0.50 2 d SPD . .
O13 O 0.326(2) 0.7500 0.0134(12) 0.081(6) Uani 0.50 2 d SPD . .
H13A H 0.36(4) 0.7500 0.062(4) 0.122 Uiso 0.50 2 d SPD . .
H13B H 0.205(4) 0.7500 -0.003(14) 0.122 Uiso 0.50 2 d SPD . .
N1 N 0.3409(8) 0.6676(3) 0.3484(3) 0.0473(15) Uani 1 1 d . . .
N2 N 0.1442(11) 0.7500 0.6602(4) 0.0348(16) Uani 1 2 d S . .
N3 N 0.3443(7) 0.5630(2) 0.6707(3) 0.0337(11) Uani 1 1 d . . .
N4 N -0.1292(8) 0.5272(2) 0.6521(3) 0.0359(12) Uani 1 1 d . . .
C1 C 0.5553(12) 0.6352(3) 0.1435(4) 0.0449(17) Uani 1 1 d . . .
C2 C 0.4759(10) 0.6475(3) 0.2148(4) 0.0416(16) Uani 1 1 d . . .
C3 C 0.2857(12) 0.6575(4) 0.2156(4) 0.060(2) Uani 1 1 d . . .
H3 H 0.1984 0.6572 0.1715 0.073 Uiso 1 1 calc R . .
C4 C 0.2258(11) 0.6681(4) 0.2831(4) 0.064(3) Uani 1 1 d . . .
H4 H 0.0972 0.6761 0.2828 0.077 Uiso 1 1 calc R . .
C5 C 0.5254(11) 0.6566(4) 0.3476(4) 0.058(2) Uani 1 1 d . . .
H5 H 0.6083 0.6553 0.3927 0.069 Uiso 1 1 calc R . .
C6 C 0.5989(11) 0.6468(4) 0.2821(4) 0.056(2) Uani 1 1 d . . .
H6 H 0.7288 0.6400 0.2835 0.067 Uiso 1 1 calc R . .
C7 C -0.1385(16) 0.7500 0.8560(6) 0.044(2) Uani 1 2 d S . .
C8 C -0.0356(14) 0.7500 0.7880(5) 0.038(2) Uani 1 2 d S . .
C9 C -0.1400(15) 0.7500 0.7166(6) 0.050(3) Uani 1 2 d S . .
H9 H -0.2732 0.7500 0.7099 0.060 Uiso 1 2 calc SR . .
C10 C -0.0456(14) 0.7500 0.6559(6) 0.047(2) Uani 1 2 d S . .
H10 H -0.1192 0.7500 0.6087 0.056 Uiso 1 2 calc SR . .
C11 C 0.2445(14) 0.7500 0.7293(6) 0.045(2) Uani 1 2 d S . .
H11 H 0.3775 0.7500 0.7346 0.054 Uiso 1 2 calc SR . .
C12 C 0.1595(15) 0.7500 0.7933(6) 0.048(2) Uani 1 2 d S . .
H12 H 0.2357 0.7500 0.8400 0.057 Uiso 1 2 calc SR . .
C13 C 0.3600(8) 0.5275(2) 0.9039(3) 0.0297(13) Uani 1 1 d . . .
C14 C 0.3537(8) 0.5404(2) 0.8217(3) 0.0293(12) Uani 1 1 d . . .
C15 C 0.3790(9) 0.5924(3) 0.7979(4) 0.0351(14) Uani 1 1 d . . .
H15 H 0.4002 0.6206 0.8320 0.042 Uiso 1 1 calc R . .
C16 C 0.3722(10) 0.6018(3) 0.7222(4) 0.0377(15) Uani 1 1 d . . .
H16 H 0.3879 0.6371 0.7065 0.045 Uiso 1 1 calc R . .
C17 C 0.3212(9) 0.5128(3) 0.6948(4) 0.0374(14) Uani 1 1 d . . .
H17 H 0.3037 0.4849 0.6601 0.045 Uiso 1 1 calc R . .
C18 C 0.3223(9) 0.5004(3) 0.7691(3) 0.0358(14) Uani 1 1 d . . .
H18 H 0.3018 0.4651 0.7833 0.043 Uiso 1 1 calc R . .
C19 C -0.1741(9) 0.5663(3) 0.8778(3) 0.0363(14) Uani 1 1 d . . .
C20 C -0.1557(8) 0.5519(3) 0.7990(3) 0.0304(13) Uani 1 1 d . . .
C21 C -0.1242(10) 0.5919(3) 0.7495(4) 0.0397(15) Uani 1 1 d . . .
H21 H -0.1114 0.6277 0.7648 0.048 Uiso 1 1 calc R . .
C22 C -0.1119(10) 0.5777(3) 0.6767(3) 0.0380(15) Uani 1 1 d . . .
H22 H -0.0907 0.6048 0.6435 0.046 Uiso 1 1 calc R . .
C23 C -0.1648(10) 0.4890(3) 0.6997(4) 0.0433(16) Uani 1 1 d . . .
H23 H -0.1825 0.4538 0.6824 0.052 Uiso 1 1 calc R . .
C24 C -0.1768(9) 0.4996(3) 0.7740(3) 0.0387(15) Uani 1 1 d . . .
H24 H -0.1986 0.4719 0.8061 0.046 Uiso 1 1 calc R . .


_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
Pr1 O6 2.321(4) 3_666 ?
Pr1 O5 2.364(4) 1_554 ?
Pr1 O8 2.449(4) 1_654 ?
Pr1 O9 2.453(5) . ?
Pr1 O10 2.474(6) . ?
Pr1 O7 2.506(4) 1_654 ?
Pr1 O2 2.508(5) . ?
Pr1 O11 2.528(6) . ?
Pr1 O1 2.598(6) . ?
Pr1 C19 2.834(6) 1_654 ?
Cu1 N1 2.015(5) . ?
Cu1 I1 2.5526(11) . ?
Cu1 I2 2.5561(11) . ?
Cu1 Cu2 2.7297(14) . ?
Cu1 I3 3.0454(15) . ?
Cu2 N2 2.027(7) . ?
Cu2 I2 2.6814(10) 4_575 ?
Cu2 I2 2.6814(9) . ?
Cu2 Cu1 2.7297(14) 4_575 ?
Cu2 I1 2.8341(15) . ?
Cu3 N3 2.029(5) . ?
Cu3 I2 2.6245(11) . ?
Cu3 I3 2.6658(10) . ?
Cu3 I4 2.6709(10) 1_655 ?
Cu4 N4 2.014(5) . ?
Cu4 Cu4 2.5954(17) 3_566 ?
Cu4 I3 2.6163(10) 3_566 ?
Cu4 I3 2.6280(10) . ?
Cu4 I4 2.6625(10) . ?
I1 Cu1 2.5526(11) 4_575 ?
I3 Cu4 2.6163(10) 3_566 ?
I4 Cu4 2.6625(10) 3_466 ?
I4 Cu3 2.6709(10) 1_455 ?
I4 Cu3 2.6709(10) 3_566 ?
O1 C1 1.245(9) . ?
O2 C1 1.244(9) . ?
O3 C7 1.211(13) . ?
O4 C7 1.244(13) . ?
O5 C13 1.241(7) . ?
O5 Pr1 2.364(4) 1_556 ?
O6 C13 1.245(7) . ?
O6 Pr1 2.321(4) 3_666 ?
O7 C19 1.256(8) . ?
O7 Pr1 2.506(4) 1_456 ?
O8 C19 1.252(8) . ?
O8 Pr1 2.449(4) 1_456 ?
O9 H9A 0.8239 . ?
O9 H9B 0.8047 . ?
O10 H10A 0.8288 . ?
O10 H10B 0.8044 . ?
O11 H11A 0.8075 . ?
O11 H11B 0.8217 . ?
O12 H12A 0.8554 . ?
O12 H12B 0.8647 . ?
O13 H13A 0.87(4) . ?
O13 H13B 0.86(4) . ?
N1 C4 1.328(9) . ?
N1 C5 1.335(9) . ?
N2 C10 1.332(12) . ?
N2 C11 1.340(12) . ?
N3 C16 1.334(8) . ?
N3 C17 1.337(8) . ?
N4 C22 1.329(9) . ?
N4 C23 1.331(9) . ?
C1 C2 1.521(9) . ?
C2 C3 1.369(11) . ?
C2 C6 1.383(10) . ?
C3 C4 1.383(10) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.527(13) . ?
C8 C12 1.367(14) . ?
C8 C9 1.387(15) . ?
C9 C10 1.376(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.390(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.521(8) . ?
C14 C18 1.369(9) . ?
C14 C15 1.380(9) . ?
C15 C16 1.387(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.381(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.499(8) . ?
C19 Pr1 2.834(6) 1_456 ?
C20 C24 1.373(9) . ?
C20 C21 1.377(9) . ?
C21 C22 1.383(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.390(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

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
O6 Pr1 O5 81.56(16) 3_666 1_554 ?
O6 Pr1 O8 130.93(16) 3_666 1_654 ?
O5 Pr1 O8 89.40(16) 1_554 1_654 ?
O6 Pr1 O9 75.13(17) 3_666 . ?
O5 Pr1 O9 141.85(17) 1_554 . ?
O8 Pr1 O9 83.78(17) 1_654 . ?
O6 Pr1 O10 150.4(2) 3_666 . ?
O5 Pr1 O10 77.1(2) 1_554 . ?
O8 Pr1 O10 69.44(18) 1_654 . ?
O9 Pr1 O10 133.4(2) . . ?
O6 Pr1 O7 79.20(16) 3_666 1_654 ?
O5 Pr1 O7 72.53(16) 1_554 1_654 ?
O8 Pr1 O7 52.27(15) 1_654 1_654 ?
O9 Pr1 O7 73.73(16) . 1_654 ?
O10 Pr1 O7 112.91(19) . 1_654 ?
O6 Pr1 O2 79.45(18) 3_666 . ?
O5 Pr1 O2 120.52(16) 1_554 . ?
O8 Pr1 O2 142.40(17) 1_654 . ?
O9 Pr1 O2 84.54(18) . . ?
O10 Pr1 O2 93.9(2) . . ?
O7 Pr1 O2 152.73(18) 1_654 . ?
O6 Pr1 O11 132.28(18) 3_666 . ?
O5 Pr1 O11 145.66(18) 1_554 . ?
O8 Pr1 O11 72.69(18) 1_654 . ?
O9 Pr1 O11 66.6(2) . . ?
O10 Pr1 O11 69.3(2) . . ?
O7 Pr1 O11 114.2(2) 1_654 . ?
O2 Pr1 O11 69.86(19) . . ?
O6 Pr1 O1 83.59(19) 3_666 . ?
O5 Pr1 O1 71.71(16) 1_554 . ?
O8 Pr1 O1 138.50(18) 1_654 . ?
O9 Pr1 O1 133.31(17) . . ?
O10 Pr1 O1 70.4(2) . . ?
O7 Pr1 O1 142.10(17) 1_654 . ?
O2 Pr1 O1 50.54(17) . . ?
O11 Pr1 O1 102.4(2) . . ?
O6 Pr1 C19 105.47(18) 3_666 1_654 ?
O5 Pr1 C19 78.00(17) 1_554 1_654 ?
O8 Pr1 C19 26.14(17) 1_654 1_654 ?
O9 Pr1 C19 79.66(17) . 1_654 ?
O10 Pr1 C19 90.0(2) . 1_654 ?
O7 Pr1 C19 26.30(17) 1_654 1_654 ?
O2 Pr1 C19 161.48(18) . 1_654 ?
O11 Pr1 C19 94.8(2) . 1_654 ?
O1 Pr1 C19 146.75(18) . 1_654 ?
N1 Cu1 I1 116.79(18) . . ?
N1 Cu1 I2 111.31(17) . . ?
I1 Cu1 I2 125.45(4) . . ?
N1 Cu1 Cu2 147.6(2) . . ?
I1 Cu1 Cu2 64.79(4) . . ?
I2 Cu1 Cu2 60.86(4) . . ?
N1 Cu1 I3 104.8(2) . . ?
I1 Cu1 I3 91.09(4) . . ?
I2 Cu1 I3 100.35(4) . . ?
Cu2 Cu1 I3 107.49(4) . . ?
N2 Cu2 I2 116.14(13) . 4_575 ?
N2 Cu2 I2 116.14(13) . . ?
I2 Cu2 I2 95.04(4) 4_575 . ?
N2 Cu2 Cu1 134.28(13) . . ?
I2 Cu2 Cu1 109.56(5) 4_575 . ?
I2 Cu2 Cu1 56.37(3) . . ?
N2 Cu2 Cu1 134.28(13) . 4_575 ?
I2 Cu2 Cu1 56.37(3) 4_575 4_575 ?
I2 Cu2 Cu1 109.56(5) . 4_575 ?
Cu1 Cu2 Cu1 74.08(7) . 4_575 ?
N2 Cu2 I1 107.6(2) . . ?
I2 Cu2 I1 110.79(4) 4_575 . ?
I2 Cu2 I1 110.79(4) . . ?
Cu1 Cu2 I1 54.58(3) . . ?
Cu1 Cu2 I1 54.58(3) 4_575 . ?
N3 Cu3 I2 104.76(16) . . ?
N3 Cu3 I3 122.70(15) . . ?
I2 Cu3 I3 109.24(4) . . ?
N3 Cu3 I4 106.47(15) . 1_655 ?
I2 Cu3 I4 109.92(4) . 1_655 ?
I3 Cu3 I4 103.43(3) . 1_655 ?
N4 Cu4 Cu4 139.24(17) . 3_566 ?
N4 Cu4 I3 112.31(16) . 3_566 ?
Cu4 Cu4 I3 60.56(4) 3_566 3_566 ?
N4 Cu4 I3 111.72(17) . . ?
Cu4 Cu4 I3 60.11(4) 3_566 . ?
I3 Cu4 I3 120.67(3) 3_566 . ?
N4 Cu4 I4 98.17(16) . . ?
Cu4 Cu4 I4 122.60(5) 3_566 . ?
I3 Cu4 I4 105.03(3) 3_566 . ?
I3 Cu4 I4 105.89(3) . . ?
Cu1 I1 Cu1 80.21(7) 4_575 . ?
Cu1 I1 Cu2 60.63(3) 4_575 . ?
Cu1 I1 Cu2 60.63(3) . . ?
Cu1 I2 Cu3 78.70(4) . . ?
Cu1 I2 Cu2 62.77(4) . . ?
Cu3 I2 Cu2 105.52(3) . . ?
Cu4 I3 Cu4 59.33(3) 3_566 . ?
Cu4 I3 Cu3 71.80(3) 3_566 . ?
Cu4 I3 Cu3 86.22(3) . . ?
Cu4 I3 Cu1 117.17(3) 3_566 . ?
Cu4 I3 Cu1 154.78(3) . . ?
Cu3 I3 Cu1 69.87(3) . . ?
Cu4 I4 Cu4 180.0 3_466 . ?
Cu4 I4 Cu3 71.02(3) 3_466 1_455 ?
Cu4 I4 Cu3 108.98(3) . 1_455 ?
Cu4 I4 Cu3 108.98(3) 3_466 3_566 ?
Cu4 I4 Cu3 71.02(3) . 3_566 ?
Cu3 I4 Cu3 180.00(3) 1_455 3_566 ?
C1 O1 Pr1 91.2(5) . . ?
C1 O2 Pr1 95.5(4) . . ?
C13 O5 Pr1 143.3(4) . 1_556 ?
C13 O6 Pr1 155.4(4) . 3_666 ?
C19 O7 Pr1 91.6(4) . 1_456 ?
C19 O8 Pr1 94.3(4) . 1_456 ?
Pr1 O9 H9A 124.9 . . ?
Pr1 O9 H9B 122.5 . . ?
H9A O9 H9B 105.0 . . ?
Pr1 O10 H10A 121.0 . . ?
Pr1 O10 H10B 131.7 . . ?
H10A O10 H10B 104.2 . . ?
Pr1 O11 H11A 122.7 . . ?
Pr1 O11 H11B 128.1 . . ?
H11A O11 H11B 105.1 . . ?
H12A O12 H12B 107.8 . . ?
H13A O13 H13B 115(3) . . ?
C4 N1 C5 117.0(6) . . ?
C4 N1 Cu1 123.3(5) . . ?
C5 N1 Cu1 119.7(5) . . ?
C10 N2 C11 115.8(8) . . ?
C10 N2 Cu2 121.3(7) . . ?
C11 N2 Cu2 122.9(6) . . ?
C16 N3 C17 117.0(5) . . ?
C16 N3 Cu3 121.1(4) . . ?
C17 N3 Cu3 121.8(4) . . ?
C22 N4 C23 117.9(5) . . ?
C22 N4 Cu4 122.3(4) . . ?
C23 N4 Cu4 119.6(4) . . ?
O2 C1 O1 122.4(7) . . ?
O2 C1 C2 119.2(6) . . ?
O1 C1 C2 118.3(7) . . ?
C3 C2 C6 118.4(6) . . ?
C3 C2 C1 122.6(7) . . ?
C6 C2 C1 118.9(7) . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
N1 C4 C3 124.0(7) . . ?
N1 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
N1 C5 C6 122.9(7) . . ?
N1 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C2 C6 C5 119.0(7) . . ?
C2 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O3 C7 O4 123.9(10) . . ?
O3 C7 C8 119.6(10) . . ?
O4 C7 C8 116.5(10) . . ?
C12 C8 C9 116.6(9) . . ?
C12 C8 C7 123.1(9) . . ?
C9 C8 C7 120.2(9) . . ?
C10 C9 C8 119.7(10) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 124.4(10) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C12 123.2(9) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C8 C12 C11 120.3(9) . . ?
C8 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O5 C13 O6 126.5(6) . . ?
O5 C13 C14 117.7(5) . . ?
O6 C13 C14 115.8(5) . . ?
C18 C14 C15 118.2(6) . . ?
C18 C14 C13 120.6(5) . . ?
C15 C14 C13 121.3(5) . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N3 C16 C15 123.4(6) . . ?
N3 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N3 C17 C18 122.9(6) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C14 C18 C17 119.7(6) . . ?
C14 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O8 C19 O7 121.0(6) . . ?
O8 C19 C20 119.3(6) . . ?
O7 C19 C20 119.6(6) . . ?
O8 C19 Pr1 59.5(3) . 1_456 ?
O7 C19 Pr1 62.1(3) . 1_456 ?
C20 C19 Pr1 169.1(4) . 1_456 ?
C24 C20 C21 118.9(6) . . ?
C24 C20 C19 121.2(6) . . ?
C21 C20 C19 119.9(6) . . ?
C20 C21 C22 118.8(6) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 122.9(6) . . ?
N4 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
N4 C23 C24 122.9(6) . . ?
N4 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C20 C24 C23 118.6(6) . . ?
C20 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?

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
N1 Cu1 Cu2 N2 -179.3(4) . . . . ?
I1 Cu1 Cu2 N2 79.8(3) . . . . ?
I2 Cu1 Cu2 N2 -95.2(3) . . . . ?
I3 Cu1 Cu2 N2 -2.9(3) . . . . ?
N1 Cu1 Cu2 I2 -1.3(3) . . . 4_575 ?
I1 Cu1 Cu2 I2 -102.10(4) . . . 4_575 ?
I2 Cu1 Cu2 I2 82.86(5) . . . 4_575 ?
I3 Cu1 Cu2 I2 175.15(3) . . . 4_575 ?
N1 Cu1 Cu2 I2 -84.1(3) . . . . ?
I1 Cu1 Cu2 I2 175.04(5) . . . . ?
I3 Cu1 Cu2 I2 92.29(4) . . . . ?
N1 Cu1 Cu2 Cu1 43.3(3) . . . 4_575 ?
I1 Cu1 Cu2 Cu1 -57.54(4) . . . 4_575 ?
I2 Cu1 Cu2 Cu1 127.43(4) . . . 4_575 ?
I3 Cu1 Cu2 Cu1 -140.29(3) . . . 4_575 ?
N1 Cu1 Cu2 I1 100.8(3) . . . . ?
I2 Cu1 Cu2 I1 -175.04(5) . . . . ?
I3 Cu1 Cu2 I1 -82.75(3) . . . . ?
N1 Cu1 I1 Cu1 -82.2(2) . . . 4_575 ?
I2 Cu1 I1 Cu1 67.03(7) . . . 4_575 ?
Cu2 Cu1 I1 Cu1 61.70(4) . . . 4_575 ?
I3 Cu1 I1 Cu1 170.566(15) . . . 4_575 ?
N1 Cu1 I1 Cu2 -143.9(2) . . . . ?
I2 Cu1 I1 Cu2 5.32(5) . . . . ?
I3 Cu1 I1 Cu2 108.86(4) . . . . ?
N2 Cu2 I1 Cu1 132.34(4) . . . 4_575 ?
I2 Cu2 I1 Cu1 4.42(4) 4_575 . . 4_575 ?
I2 Cu2 I1 Cu1 -99.75(5) . . . 4_575 ?
Cu1 Cu2 I1 Cu1 -95.33(8) . . . 4_575 ?
N2 Cu2 I1 Cu1 -132.34(4) . . . . ?
I2 Cu2 I1 Cu1 99.75(5) 4_575 . . . ?
I2 Cu2 I1 Cu1 -4.42(4) . . . . ?
Cu1 Cu2 I1 Cu1 95.33(8) 4_575 . . . ?
N1 Cu1 I2 Cu3 -100.7(2) . . . . ?
I1 Cu1 I2 Cu3 108.67(7) . . . . ?
Cu2 Cu1 I2 Cu3 114.18(4) . . . . ?
I3 Cu1 I2 Cu3 9.82(3) . . . . ?
N1 Cu1 I2 Cu2 145.1(2) . . . . ?
I1 Cu1 I2 Cu2 -5.51(5) . . . . ?
I3 Cu1 I2 Cu2 -104.36(4) . . . . ?
N3 Cu3 I2 Cu1 -144.85(16) . . . . ?
I3 Cu3 I2 Cu1 -11.72(4) . . . . ?
I4 Cu3 I2 Cu1 101.11(4) 1_655 . . . ?
N3 Cu3 I2 Cu2 -87.52(16) . . . . ?
I3 Cu3 I2 Cu2 45.62(5) . . . . ?
I4 Cu3 I2 Cu2 158.45(4) 1_655 . . . ?
N2 Cu2 I2 Cu1 127.4(2) . . . . ?
I2 Cu2 I2 Cu1 -110.17(5) 4_575 . . . ?
Cu1 Cu2 I2 Cu1 -54.14(6) 4_575 . . . ?
I1 Cu2 I2 Cu1 4.32(4) . . . . ?
N2 Cu2 I2 Cu3 59.2(2) . . . . ?
I2 Cu2 I2 Cu3 -178.36(3) 4_575 . . . ?
Cu1 Cu2 I2 Cu3 -68.18(4) . . . . ?
Cu1 Cu2 I2 Cu3 -122.32(4) 4_575 . . . ?
I1 Cu2 I2 Cu3 -63.86(4) . . . . ?
N4 Cu4 I3 Cu4 135.35(18) . . . 3_566 ?
I3 Cu4 I3 Cu4 0.0 3_566 . . 3_566 ?
I4 Cu4 I3 Cu4 -118.84(5) . . . 3_566 ?
N4 Cu4 I3 Cu3 64.29(17) . . . . ?
Cu4 Cu4 I3 Cu3 -71.06(4) 3_566 . . . ?
I3 Cu4 I3 Cu3 -71.06(4) 3_566 . . . ?
I4 Cu4 I3 Cu3 170.10(3) . . . . ?
N4 Cu4 I3 Cu1 46.12(19) . . . . ?
Cu4 Cu4 I3 Cu1 -89.23(8) 3_566 . . . ?
I3 Cu4 I3 Cu1 -89.23(8) 3_566 . . . ?
I4 Cu4 I3 Cu1 151.93(6) . . . . ?
N3 Cu3 I3 Cu4 -97.51(19) . . . 3_566 ?
I2 Cu3 I3 Cu4 139.49(4) . . . 3_566 ?
I4 Cu3 I3 Cu4 22.47(3) 1_655 . . 3_566 ?
N3 Cu3 I3 Cu4 -38.60(19) . . . . ?
I2 Cu3 I3 Cu4 -161.61(4) . . . . ?
I4 Cu3 I3 Cu4 81.37(3) 1_655 . . . ?
N3 Cu3 I3 Cu1 133.26(19) . . . . ?
I2 Cu3 I3 Cu1 10.25(3) . . . . ?
I4 Cu3 I3 Cu1 -106.76(3) 1_655 . . . ?
N1 Cu1 I3 Cu4 49.59(18) . . . 3_566 ?
I1 Cu1 I3 Cu4 167.71(3) . . . 3_566 ?
I2 Cu1 I3 Cu4 -65.91(4) . . . 3_566 ?
Cu2 Cu1 I3 Cu4 -128.43(4) . . . 3_566 ?
N1 Cu1 I3 Cu4 124.76(19) . . . . ?
I1 Cu1 I3 Cu4 -117.12(7) . . . . ?
I2 Cu1 I3 Cu4 9.26(9) . . . . ?
Cu2 Cu1 I3 Cu4 -53.26(9) . . . . ?
N1 Cu1 I3 Cu3 105.40(18) . . . . ?
I1 Cu1 I3 Cu3 -136.48(4) . . . . ?
I2 Cu1 I3 Cu3 -10.10(3) . . . . ?
Cu2 Cu1 I3 Cu3 -72.62(5) . . . . ?
N4 Cu4 I4 Cu4 164(100) . . . 3_466 ?
Cu4 Cu4 I4 Cu4 -16(100) 3_566 . . 3_466 ?
I3 Cu4 I4 Cu4 -80(100) 3_566 . . 3_466 ?
I3 Cu4 I4 Cu4 49(100) . . . 3_466 ?
N4 Cu4 I4 Cu3 41.40(17) . . . 1_455 ?
Cu4 Cu4 I4 Cu3 -138.40(6) 3_566 . . 1_455 ?
I3 Cu4 I4 Cu3 157.22(3) 3_566 . . 1_455 ?
I3 Cu4 I4 Cu3 -74.05(3) . . . 1_455 ?
N4 Cu4 I4 Cu3 -138.60(17) . . . 3_566 ?
Cu4 Cu4 I4 Cu3 41.60(6) 3_566 . . 3_566 ?
I3 Cu4 I4 Cu3 -22.78(3) 3_566 . . 3_566 ?
I3 Cu4 I4 Cu3 105.95(3) . . . 3_566 ?
O6 Pr1 O1 C1 78.2(5) 3_666 . . . ?
O5 Pr1 O1 C1 161.4(5) 1_554 . . . ?
O8 Pr1 O1 C1 -131.6(4) 1_654 . . . ?
O9 Pr1 O1 C1 15.7(6) . . . . ?
O10 Pr1 O1 C1 -116.1(5) . . . . ?
O7 Pr1 O1 C1 141.4(4) 1_654 . . . ?
O2 Pr1 O1 C1 -3.4(4) . . . . ?
O11 Pr1 O1 C1 -53.7(5) . . . . ?
C19 Pr1 O1 C1 -173.2(4) 1_654 . . . ?
O6 Pr1 O2 C1 -87.0(5) 3_666 . . . ?
O5 Pr1 O2 C1 -13.4(5) 1_554 . . . ?
O8 Pr1 O2 C1 124.8(5) 1_654 . . . ?
O9 Pr1 O2 C1 -162.8(5) . . . . ?
O10 Pr1 O2 C1 64.0(5) . . . . ?
O7 Pr1 O2 C1 -125.9(5) 1_654 . . . ?
O11 Pr1 O2 C1 130.2(5) . . . . ?
O1 Pr1 O2 C1 3.4(4) . . . . ?
C19 Pr1 O2 C1 165.7(6) 1_654 . . . ?
I1 Cu1 N1 C4 -31.1(8) . . . . ?
I2 Cu1 N1 C4 175.5(7) . . . . ?
Cu2 Cu1 N1 C4 -115.7(7) . . . . ?
I3 Cu1 N1 C4 67.9(7) . . . . ?
I1 Cu1 N1 C5 147.8(6) . . . . ?
I2 Cu1 N1 C5 -5.6(7) . . . . ?
Cu2 Cu1 N1 C5 63.3(8) . . . . ?
I3 Cu1 N1 C5 -113.2(7) . . . . ?
I2 Cu2 N2 C10 124.76(10) 4_575 . . . ?
I2 Cu2 N2 C10 -124.76(10) . . . . ?
Cu1 Cu2 N2 C10 -57.28(19) . . . . ?
Cu1 Cu2 N2 C10 57.3(2) 4_575 . . . ?
I1 Cu2 N2 C10 0.000(4) . . . . ?
I2 Cu2 N2 C11 -55.24(10) 4_575 . . . ?
I2 Cu2 N2 C11 55.24(10) . . . . ?
Cu1 Cu2 N2 C11 122.72(19) . . . . ?
Cu1 Cu2 N2 C11 -122.72(19) 4_575 . . . ?
I1 Cu2 N2 C11 180.000(4) . . . . ?
I2 Cu3 N3 C16 26.2(5) . . . . ?
I3 Cu3 N3 C16 -98.9(5) . . . . ?
I4 Cu3 N3 C16 142.6(5) 1_655 . . . ?
I2 Cu3 N3 C17 -156.9(5) . . . . ?
I3 Cu3 N3 C17 78.1(5) . . . . ?
I4 Cu3 N3 C17 -40.4(5) 1_655 . . . ?
Cu4 Cu4 N4 C22 80.8(6) 3_566 . . . ?
I3 Cu4 N4 C22 151.1(5) 3_566 . . . ?
I3 Cu4 N4 C22 11.9(6) . . . . ?
I4 Cu4 N4 C22 -98.9(5) . . . . ?
Cu4 Cu4 N4 C23 -104.2(5) 3_566 . . . ?
I3 Cu4 N4 C23 -33.9(6) 3_566 . . . ?
I3 Cu4 N4 C23 -173.1(5) . . . . ?
I4 Cu4 N4 C23 76.1(5) . . . . ?
Pr1 O2 C1 O1 -6.5(8) . . . . ?
Pr1 O2 C1 C2 171.0(5) . . . . ?
Pr1 O1 C1 O2 6.2(8) . . . . ?
Pr1 O1 C1 C2 -171.3(6) . . . . ?
O2 C1 C2 C3 171.0(8) . . . . ?
O1 C1 C2 C3 -11.4(11) . . . . ?
O2 C1 C2 C6 -11.2(11) . . . . ?
O1 C1 C2 C6 166.5(8) . . . . ?
C6 C2 C3 C4 1.9(13) . . . . ?
C1 C2 C3 C4 179.8(8) . . . . ?
C5 N1 C4 C3 0.6(15) . . . . ?
Cu1 N1 C4 C3 179.6(8) . . . . ?
C2 C3 C4 N1 -2.2(16) . . . . ?
C4 N1 C5 C6 1.2(14) . . . . ?
Cu1 N1 C5 C6 -177.8(7) . . . . ?
C3 C2 C6 C5 -0.3(13) . . . . ?
C1 C2 C6 C5 -178.2(8) . . . . ?
N1 C5 C6 C2 -1.3(14) . . . . ?
O3 C7 C8 C12 180.000(8) . . . . ?
O4 C7 C8 C12 0.000(8) . . . . ?
O3 C7 C8 C9 0.000(8) . . . . ?
O4 C7 C8 C9 180.000(8) . . . . ?
C12 C8 C9 C10 0.000(7) . . . . ?
C7 C8 C9 C10 180.000(6) . . . . ?
C11 N2 C10 C9 0.000(6) . . . . ?
Cu2 N2 C10 C9 180.000(4) . . . . ?
C8 C9 C10 N2 0.000(7) . . . . ?
C10 N2 C11 C12 0.000(6) . . . . ?
Cu2 N2 C11 C12 180.000(5) . . . . ?
C9 C8 C12 C11 0.000(6) . . . . ?
C7 C8 C12 C11 180.000(6) . . . . ?
N2 C11 C12 C8 0.000(7) . . . . ?
Pr1 O5 C13 O6 98.0(8) 1_556 . . . ?
Pr1 O5 C13 C14 -82.7(8) 1_556 . . . ?
Pr1 O6 C13 O5 -38.7(14) 3_666 . . . ?
Pr1 O6 C13 C14 142.0(8) 3_666 . . . ?
O5 C13 C14 C18 165.3(6) . . . . ?
O6 C13 C14 C18 -15.3(8) . . . . ?
O5 C13 C14 C15 -14.8(9) . . . . ?
O6 C13 C14 C15 164.6(6) . . . . ?
C18 C14 C15 C16 -0.2(9) . . . . ?
C13 C14 C15 C16 179.9(6) . . . . ?
C17 N3 C16 C15 0.3(10) . . . . ?
Cu3 N3 C16 C15 177.4(5) . . . . ?
C14 C15 C16 N3 -0.7(10) . . . . ?
C16 N3 C17 C18 1.1(10) . . . . ?
Cu3 N3 C17 C18 -176.0(5) . . . . ?
C15 C14 C18 C17 1.5(9) . . . . ?
C13 C14 C18 C17 -178.6(6) . . . . ?
N3 C17 C18 C14 -2.0(10) . . . . ?
Pr1 O8 C19 O7 -9.2(7) 1_456 . . . ?
Pr1 O8 C19 C20 167.5(5) 1_456 . . . ?
Pr1 O7 C19 O8 8.9(6) 1_456 . . . ?
Pr1 O7 C19 C20 -167.7(5) 1_456 . . . ?
O8 C19 C20 C24 -172.5(6) . . . . ?
O7 C19 C20 C24 4.2(9) . . . . ?
Pr1 C19 C20 C24 -92(3) 1_456 . . . ?
O8 C19 C20 C21 5.0(9) . . . . ?
O7 C19 C20 C21 -178.3(6) . . . . ?
Pr1 C19 C20 C21 85(3) 1_456 . . . ?
C24 C20 C21 C22 -1.0(10) . . . . ?
C19 C20 C21 C22 -178.6(6) . . . . ?
C23 N4 C22 C21 1.8(10) . . . . ?
Cu4 N4 C22 C21 176.9(5) . . . . ?
C20 C21 C22 N4 0.0(10) . . . . ?
C22 N4 C23 C24 -2.7(10) . . . . ?
Cu4 N4 C23 C24 -177.9(5) . . . . ?
C21 C20 C24 C23 0.2(10) . . . . ?
C19 C20 C24 C23 177.8(6) . . . . ?
N4 C23 C24 C20 1.7(11) . . . . ?

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
O9 H9A O7 0.82 1.92 2.735(7) 173.1 3_666
O9 H9B O1 0.80 2.28 3.004(7) 149.7 1_655
O10 H10A O3 0.83 2.15 2.909(8) 152.2 1_654
O10 H10B O13 0.80 2.02 2.734(13) 147.0 .
O11 H11A O12 0.81 2.23 2.978(8) 154.9 .
O11 H11B O4 0.82 2.23 2.800(8) 126.2 1_654
O13 H13B O4 0.86(4) 2.04(13) 2.85(2) 156(24) 1_554

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.198
