# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SP5_35A1
_database_code_depnum_ccdc_archive 'CCDC 2314646'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 11 avril 2023                                            #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#                       COMPOUND (Bu4P)2[Cu2I4]                                #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C16 H36 P), Cu2 I4'
_chemical_formula_sum            'C32 H72 Cu2 I4 P2'
_chemical_formula_weight         1153.51
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

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

_cell_length_a                   12.4248(14)
_cell_length_b                   12.9746(16)
_cell_length_c                   16.828(2)
_cell_angle_alpha                86.253(5)
_cell_angle_beta                 75.221(4)
_cell_angle_gamma                64.491(4)
_cell_volume                     2364.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.1969
_cell_measurement_theta_max      26.3118
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0173893
_diffrn_orient_matrix_UB_21      0.0180363
_diffrn_orient_matrix_UB_31      -0.0886801
_diffrn_orient_matrix_UB_12      0.0296331
_diffrn_orient_matrix_UB_22      -0.0748998
_diffrn_orient_matrix_UB_32      0.0287028
_diffrn_orient_matrix_UB_13      -0.0559023
_diffrn_orient_matrix_UB_23      -0.0257311
_diffrn_orient_matrix_UB_33      -0.0000806


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1128
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  0.407

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0419
_diffrn_reflns_av_r_equivalents  0.0457
_diffrn_reflns_number            31523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8951
_reflns_number_gt                6254
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_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     
'w=1/[σ²(Fo²)+(0.0614P)²+7.4383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8951
_refine_ls_number_parameters     489
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1429
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.107

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
P1 P 0.1563(3) 0.6614(2) 0.62706(15) 0.0716(14) Uani 0.752(8) 1 d D U P A 1
C1 C 0.3074(5) 0.6587(6) 0.5997(5) 0.071(2) Uani 0.752(8) 1 d D U P A 1
H1A H 0.349176 0.620165 0.641885 0.085 Uiso 0.752(8) 1 calc R U P A 1
H1B H 0.353572 0.612986 0.548685 0.085 Uiso 0.752(8) 1 calc R U P A 1
C2 C 0.3126(6) 0.7719(6) 0.5892(7) 0.091(3) Uani 0.752(8) 1 d D U P A 1
H2A H 0.266595 0.818502 0.639827 0.109 Uiso 0.752(8) 1 calc R U P A 1
H2B H 0.272926 0.810481 0.546102 0.109 Uiso 0.752(8) 1 calc R U P A 1
C3 C 0.4423(7) 0.7622(7) 0.5674(8) 0.105(3) Uani 0.752(8) 1 d D U P A 1
H3A H 0.484870 0.716260 0.607242 0.126 Uiso 0.752(8) 1 calc R U P A 1
H3B H 0.485586 0.722666 0.513819 0.126 Uiso 0.752(8) 1 calc R U P A 1
C4 C 0.4474(11) 0.8718(8) 0.5657(13) 0.157(6) Uani 0.752(8) 1 d D U P A 1
H4A H 0.425071 0.909860 0.517553 0.236 Uiso 0.752(8) 1 calc R U P A 1
H4B H 0.529534 0.860297 0.564430 0.236 Uiso 0.752(8) 1 calc R U P A 1
H4C H 0.391018 0.917977 0.613994 0.236 Uiso 0.752(8) 1 calc R U P A 1
C5 C 0.0575(7) 0.7743(6) 0.7026(4) 0.079(3) Uani 0.752(8) 1 d D U P A 1
H5A H 0.052827 0.846277 0.679738 0.095 Uiso 0.752(8) 1 calc R U P A 1
H5B H -0.024683 0.777791 0.716041 0.095 Uiso 0.752(8) 1 calc R U P A 1
C6 C 0.1012(9) 0.7599(7) 0.7818(4) 0.087(3) Uani 0.752(8) 1 d D U P A 1
H6A H 0.086263 0.699442 0.812539 0.104 Uiso 0.752(8) 1 calc R U P A 1
H6B H 0.189060 0.738477 0.768062 0.104 Uiso 0.752(8) 1 calc R U P A 1
C7 C 0.0322(10) 0.8721(8) 0.8349(5) 0.105(3) Uani 0.752(8) 1 d D U P A 1
H7A H 0.055855 0.930060 0.807527 0.126 Uiso 0.752(8) 1 calc R U P A 1
H7B H -0.055920 0.899058 0.842774 0.126 Uiso 0.752(8) 1 calc R U P A 1
C8 C 0.0640(12) 0.8512(12) 0.9181(6) 0.137(5) Uani 0.752(8) 1 d D U P A 1
H8A H 0.047011 0.789273 0.942829 0.206 Uiso 0.752(8) 1 calc R U P A 1
H8B H 0.015197 0.919153 0.953464 0.206 Uiso 0.752(8) 1 calc R U P A 1
H8C H 0.149820 0.832232 0.910471 0.206 Uiso 0.752(8) 1 calc R U P A 1
C9 C 0.1669(8) 0.5301(5) 0.6687(5) 0.102(3) Uani 0.752(8) 1 d D U P A 1
H9A H 0.200036 0.520619 0.716403 0.122 Uiso 0.752(8) 1 calc R U P A 1
H9B H 0.083972 0.535745 0.688215 0.122 Uiso 0.752(8) 1 calc R U P A 1
C10 C 0.2392(11) 0.4284(6) 0.6167(7) 0.119(4) Uani 0.752(8) 1 d D U P A 1
H10A H 0.325353 0.413875 0.602900 0.143 Uiso 0.752(8) 1 calc R U P A 1
H10B H 0.213091 0.437768 0.565990 0.143 Uiso 0.752(8) 1 calc R U P A 1
C11 C 0.2217(16) 0.3209(7) 0.6645(9) 0.186(7) Uani 0.752(8) 1 d D U P A 1
H11A H 0.242678 0.314690 0.716911 0.224 Uiso 0.752(8) 1 calc R U P A 1
H11B H 0.136414 0.333262 0.675178 0.224 Uiso 0.752(8) 1 calc R U P A 1
C12 C 0.296(2) 0.2229(10) 0.6172(11) 0.206(8) Uani 0.752(8) 1 d D U P A 1
H12A H 0.269040 0.225993 0.568118 0.309 Uiso 0.752(8) 1 calc R U P A 1
H12B H 0.292532 0.158607 0.647435 0.309 Uiso 0.752(8) 1 calc R U P A 1
H12C H 0.379390 0.214803 0.602488 0.309 Uiso 0.752(8) 1 calc R U P A 1
C13 C 0.0903(7) 0.6810(6) 0.5390(4) 0.083(3) Uani 0.752(8) 1 d D U P A 1
H13A H 0.148783 0.621678 0.497262 0.100 Uiso 0.752(8) 1 calc R U P A 1
H13B H 0.016918 0.667639 0.556367 0.100 Uiso 0.752(8) 1 calc R U P A 1
C14 C 0.0575(9) 0.7883(7) 0.5005(5) 0.097(3) Uani 0.752(8) 1 d D U P A 1
H14A H 0.130331 0.802425 0.481992 0.116 Uiso 0.752(8) 1 calc R U P A 1
H14B H -0.002027 0.848498 0.541237 0.116 Uiso 0.752(8) 1 calc R U P A 1
C15 C 0.0042(10) 0.7955(8) 0.4287(5) 0.114(4) Uani 0.752(8) 1 d D U P A 1
H15A H 0.060642 0.730832 0.390512 0.137 Uiso 0.752(8) 1 calc R U P A 1
H15B H -0.072277 0.787744 0.448385 0.137 Uiso 0.752(8) 1 calc R U P A 1
C16 C -0.0194(14) 0.8951(9) 0.3855(8) 0.138(5) Uani 0.752(8) 1 d D U P A 1
H16A H -0.049832 0.959424 0.423487 0.206 Uiso 0.752(8) 1 calc R U P A 1
H16B H -0.079922 0.905541 0.356144 0.206 Uiso 0.752(8) 1 calc R U P A 1
H16C H 0.055304 0.889094 0.347211 0.206 Uiso 0.752(8) 1 calc R U P A 1
P1B P 0.1699(5) 0.6697(4) 0.6252(3) 0.111(9) Uani 0.248(8) 1 d D U P A 2
C1B C 0.2957(7) 0.7082(7) 0.5847(7) 0.184(12) Uani 0.248(8) 1 d D U P A 2
H1C H 0.370321 0.646475 0.593725 0.220 Uiso 0.248(8) 1 calc R U P A 2
H1D H 0.306377 0.713947 0.525689 0.220 Uiso 0.248(8) 1 calc R U P A 2
C2B C 0.2834(7) 0.8169(7) 0.6195(13) 0.198(14) Uani 0.248(8) 1 d D U P A 2
H2C H 0.237633 0.827963 0.676750 0.238 Uiso 0.248(8) 1 calc R U P A 2
H2D H 0.236309 0.880339 0.590219 0.238 Uiso 0.248(8) 1 calc R U P A 2
C3B C 0.4059(8) 0.8185(8) 0.6139(15) 0.204(15) Uani 0.248(8) 1 d D U P A 2
H3C H 0.426801 0.798040 0.666234 0.245 Uiso 0.248(8) 1 calc R U P A 2
H3D H 0.468869 0.761079 0.572472 0.245 Uiso 0.248(8) 1 calc R U P A 2
C4B C 0.4066(14) 0.9285(10) 0.593(3) 0.205(17) Uani 0.248(8) 1 d D U P A 2
H4D H 0.356562 0.963281 0.555347 0.307 Uiso 0.248(8) 1 calc R U P A 2
H4E H 0.489519 0.917950 0.568549 0.307 Uiso 0.248(8) 1 calc R U P A 2
H4F H 0.374117 0.977005 0.642433 0.307 Uiso 0.248(8) 1 calc R U P A 2
C5B C 0.1315(12) 0.6830(6) 0.7346(5) 0.163(10) Uani 0.248(8) 1 d D U P A 2
H5C H 0.063484 0.662603 0.756588 0.195 Uiso 0.248(8) 1 calc R U P A 2
H5D H 0.201494 0.629491 0.753965 0.195 Uiso 0.248(8) 1 calc R U P A 2
C6B C 0.095(3) 0.8041(8) 0.7675(5) 0.144(11) Uani 0.248(8) 1 d D U P A 2
H6C H 0.160244 0.827454 0.742771 0.173 Uiso 0.248(8) 1 calc R U P A 2
H6D H 0.020642 0.857267 0.752815 0.173 Uiso 0.248(8) 1 calc R U P A 2
C7B C 0.074(2) 0.8068(9) 0.8614(5) 0.143(11) Uani 0.248(8) 1 d D U P A 2
H7C H -0.001927 0.799977 0.887015 0.171 Uiso 0.248(8) 1 calc R U P A 2
H7D H 0.141291 0.743171 0.877047 0.171 Uiso 0.248(8) 1 calc R U P A 2
C8B C 0.066(2) 0.9195(10) 0.8907(9) 0.145(13) Uani 0.248(8) 1 d D U P A 2
H8D H 0.078323 0.963519 0.844090 0.217 Uiso 0.248(8) 1 calc R U P A 2
H8E H 0.127873 0.904082 0.919753 0.217 Uiso 0.248(8) 1 calc R U P A 2
H8F H -0.014197 0.961892 0.926738 0.217 Uiso 0.248(8) 1 calc R U P A 2
C9B C 0.2173(10) 0.5263(6) 0.5939(6) 0.170(11) Uani 0.248(8) 1 d D U P A 2
H9C H 0.207829 0.525431 0.538545 0.204 Uiso 0.248(8) 1 calc R U P A 2
H9D H 0.304553 0.485234 0.590987 0.204 Uiso 0.248(8) 1 calc R U P A 2
C10B C 0.1563(11) 0.4635(7) 0.6430(13) 0.157(11) Uani 0.248(8) 1 d D U P A 2
H10C H 0.074763 0.488597 0.634250 0.189 Uiso 0.248(8) 1 calc R U P A 2
H10D H 0.147457 0.477178 0.700819 0.189 Uiso 0.248(8) 1 calc R U P A 2
C11B C 0.2373(14) 0.3274(8) 0.6174(9) 0.132(10) Uani 0.248(8) 1 d D U P A 2
H11C H 0.182840 0.291672 0.617735 0.158 Uiso 0.248(8) 1 calc R U P A 2
H11D H 0.290425 0.317216 0.562326 0.158 Uiso 0.248(8) 1 calc R U P A 2
C12B C 0.3068(16) 0.2774(19) 0.6720(10) 0.134(12) Uani 0.248(8) 1 d D U P A 2
H12D H 0.317516 0.334444 0.698407 0.200 Uiso 0.248(8) 1 calc R U P A 2
H12E H 0.385925 0.220632 0.643343 0.200 Uiso 0.248(8) 1 calc R U P A 2
H12F H 0.266044 0.241798 0.712652 0.200 Uiso 0.248(8) 1 calc R U P A 2
C13B C 0.0338(8) 0.7578(11) 0.5884(5) 0.176(12) Uani 0.248(8) 1 d D U P A 2
H13C H -0.008489 0.711033 0.585314 0.211 Uiso 0.248(8) 1 calc R U P A 2
H13D H -0.020796 0.818737 0.629909 0.211 Uiso 0.248(8) 1 calc R U P A 2
C14B C 0.0497(9) 0.8092(13) 0.5109(6) 0.182(13) Uani 0.248(8) 1 d D U P A 2
H14C H 0.127194 0.758336 0.474662 0.219 Uiso 0.248(8) 1 calc R U P A 2
H14D H 0.055278 0.879768 0.519574 0.219 Uiso 0.248(8) 1 calc R U P A 2
C15B C -0.0514(11) 0.8352(13) 0.4689(7) 0.181(14) Uani 0.248(8) 1 d D U P A 2
H15C H -0.032649 0.767052 0.437266 0.217 Uiso 0.248(8) 1 calc R U P A 2
H15D H -0.127351 0.851621 0.510856 0.217 Uiso 0.248(8) 1 calc R U P A 2
C16B C -0.072(2) 0.9259(13) 0.4166(10) 0.186(16) Uani 0.248(8) 1 d D U P A 2
H16D H -0.131857 0.995577 0.447132 0.279 Uiso 0.248(8) 1 calc R U P A 2
H16E H -0.101599 0.912124 0.372976 0.279 Uiso 0.248(8) 1 calc R U P A 2
H16F H 0.003980 0.932455 0.393791 0.279 Uiso 0.248(8) 1 calc R U P A 2
P2 P 0.3749(4) 0.7855(4) 0.1032(3) 0.093(2) Uani 0.499(9) 1 d D . P B 1
C17 C 0.3111(8) 0.8600(8) 0.1983(5) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H17A H 0.231105 0.920917 0.197671 0.149 Uiso 0.499(9) 1 calc R U P B 1
H17B H 0.297689 0.808446 0.239906 0.149 Uiso 0.499(9) 1 calc R U P B 1
C18 C 0.3828(9) 0.9099(9) 0.2232(6) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H18A H 0.410075 0.949737 0.177414 0.149 Uiso 0.499(9) 1 calc R U P B 1
H18B H 0.455613 0.848691 0.234924 0.149 Uiso 0.499(9) 1 calc R U P B 1
C19 C 0.3108(9) 0.9968(9) 0.3016(7) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H19A H 0.238232 1.057655 0.289222 0.149 Uiso 0.499(9) 1 calc R U P B 1
H19B H 0.282583 0.956649 0.346657 0.149 Uiso 0.499(9) 1 calc R U P B 1
C20 C 0.3698(10) 1.0428(10) 0.3267(9) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H20A H 0.441040 0.984135 0.340749 0.187 Uiso 0.499(9) 1 calc R U P B 1
H20B H 0.317338 1.092520 0.374251 0.187 Uiso 0.499(9) 1 calc R U P B 1
H20C H 0.395357 1.086185 0.283814 0.187 Uiso 0.499(9) 1 calc R U P B 1
C21 C 0.2660(6) 0.7486(6) 0.0793(6) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H21A H 0.192045 0.818185 0.080072 0.149 Uiso 0.499(9) 1 calc R U P B 1
H21B H 0.298447 0.715058 0.023538 0.149 Uiso 0.499(9) 1 calc R U P B 1
C22 C 0.2295(7) 0.6650(7) 0.1363(7) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H22A H 0.203488 0.693667 0.193058 0.149 Uiso 0.499(9) 1 calc R U P B 1
H22B H 0.299977 0.591144 0.130862 0.149 Uiso 0.499(9) 1 calc R U P B 1
C23 C 0.1235(8) 0.6519(10) 0.1131(6) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H23A H 0.065314 0.722557 0.096325 0.149 Uiso 0.499(9) 1 calc R U P B 1
H23B H 0.152162 0.590570 0.071973 0.149 Uiso 0.499(9) 1 calc R U P B 1
C24 C 0.0742(13) 0.6213(15) 0.2003(6) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H24A H 0.133898 0.549360 0.212655 0.187 Uiso 0.499(9) 1 calc R U P B 1
H24B H -0.001288 0.615649 0.203362 0.187 Uiso 0.499(9) 1 calc R U P B 1
H24C H 0.059211 0.679708 0.239310 0.187 Uiso 0.499(9) 1 calc R U P B 1
C25 C 0.5084(7) 0.6538(7) 0.1011(8) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H25A H 0.489088 0.612428 0.148560 0.149 Uiso 0.499(9) 1 calc R U P B 1
H25B H 0.523605 0.608280 0.052482 0.149 Uiso 0.499(9) 1 calc R U P B 1
C26 C 0.6286(7) 0.6611(10) 0.1008(12) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H26A H 0.644138 0.707677 0.055837 0.149 Uiso 0.499(9) 1 calc R U P B 1
H26B H 0.614856 0.701742 0.151420 0.149 Uiso 0.499(9) 1 calc R U P B 1
C27 C 0.7400(7) 0.5555(10) 0.0931(13) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H27A H 0.725617 0.508635 0.138195 0.149 Uiso 0.499(9) 1 calc R U P B 1
H27B H 0.754750 0.514390 0.042427 0.149 Uiso 0.499(9) 1 calc R U P B 1
C28 C 0.8440(8) 0.5666(13) 0.0930(13) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H28A H 0.880588 0.580684 0.038355 0.187 Uiso 0.499(9) 1 calc R U P B 1
H28B H 0.901259 0.497443 0.110561 0.187 Uiso 0.499(9) 1 calc R U P B 1
H28C H 0.823465 0.629383 0.129863 0.187 Uiso 0.499(9) 1 calc R U P B 1
C29 C 0.4098(8) 0.8683(8) 0.0235(6) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H29A H 0.448966 0.908933 0.042491 0.149 Uiso 0.499(9) 1 calc R U P B 1
H29B H 0.470370 0.816474 -0.021987 0.149 Uiso 0.499(9) 1 calc R U P B 1
C30 C 0.3090(9) 0.9522(10) -0.0090(7) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H30A H 0.253954 1.011264 0.033712 0.149 Uiso 0.499(9) 1 calc R U P B 1
H30B H 0.262451 0.914502 -0.021837 0.149 Uiso 0.499(9) 1 calc R U P B 1
C31 C 0.3498(11) 1.0085(11) -0.0852(7) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H31A H 0.406555 1.036359 -0.075484 0.149 Uiso 0.499(9) 1 calc R U P B 1
H31B H 0.393622 0.951770 -0.130774 0.149 Uiso 0.499(9) 1 calc R U P B 1
C32 C 0.2458(13) 1.1044(13) -0.1081(9) 0.124(3) Uani 0.499(9) 1 d D U P B 1
H32A H 0.171230 1.095687 -0.085094 0.187 Uiso 0.499(9) 1 calc R U P B 1
H32B H 0.260698 1.104745 -0.166964 0.187 Uiso 0.499(9) 1 calc R U P B 1
H32C H 0.237600 1.175167 -0.087183 0.187 Uiso 0.499(9) 1 calc R U P B 1
P2B P 0.4068(5) 0.7867(4) 0.1111(3) 0.101(2) Uani 0.501(9) 1 d D . P B 2
C17B C 0.3102(8) 0.8809(8) 0.1949(5) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H17C H 0.246703 0.944653 0.175847 0.193 Uiso 0.501(9) 1 calc R U P B 2
H17D H 0.269659 0.842064 0.233620 0.193 Uiso 0.501(9) 1 calc R U P B 2
C18B C 0.3683(9) 0.9264(11) 0.2386(6) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H18C H 0.390526 0.981183 0.204739 0.193 Uiso 0.501(9) 1 calc R U P B 2
H18D H 0.443926 0.864413 0.246031 0.193 Uiso 0.501(9) 1 calc R U P B 2
C19B C 0.2853(10) 0.9872(13) 0.3262(6) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H19C H 0.217540 1.056999 0.317314 0.193 Uiso 0.501(9) 1 calc R U P B 2
H19D H 0.249990 0.937567 0.355444 0.193 Uiso 0.501(9) 1 calc R U P B 2
C20B C 0.3378(11) 1.0127(14) 0.3730(7) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H20D H 0.355779 0.956664 0.413756 0.241 Uiso 0.501(9) 1 calc R U P B 2
H20E H 0.283964 1.086710 0.399722 0.241 Uiso 0.501(9) 1 calc R U P B 2
H20F H 0.413045 1.013812 0.340665 0.241 Uiso 0.501(9) 1 calc R U P B 2
C21B C 0.3382(6) 0.7000(6) 0.0933(8) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H21C H 0.350758 0.691300 0.034417 0.193 Uiso 0.501(9) 1 calc R U P B 2
H21D H 0.380990 0.624708 0.112638 0.193 Uiso 0.501(9) 1 calc R U P B 2
C22B C 0.1996(6) 0.7430(7) 0.1341(13) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H22C H 0.152413 0.794446 0.098326 0.193 Uiso 0.501(9) 1 calc R U P B 2
H22D H 0.179010 0.784813 0.185611 0.193 Uiso 0.501(9) 1 calc R U P B 2
C23B C 0.1667(7) 0.6403(7) 0.1501(17) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H23C H 0.201102 0.586591 0.102952 0.193 Uiso 0.501(9) 1 calc R U P B 2
H23D H 0.187875 0.600915 0.198776 0.193 Uiso 0.501(9) 1 calc R U P B 2
C24B C 0.0279(7) 0.7159(14) 0.1632(17) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H24D H 0.014342 0.793423 0.152085 0.241 Uiso 0.501(9) 1 calc R U P B 2
H24E H -0.014049 0.712516 0.219045 0.241 Uiso 0.501(9) 1 calc R U P B 2
H24F H -0.003362 0.688799 0.126538 0.241 Uiso 0.501(9) 1 calc R U P B 2
C25B C 0.5541(8) 0.6912(8) 0.1270(7) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H25C H 0.599205 0.735783 0.128944 0.193 Uiso 0.501(9) 1 calc R U P B 2
H25D H 0.540522 0.659944 0.180619 0.193 Uiso 0.501(9) 1 calc R U P B 2
C26B C 0.6367(10) 0.5908(10) 0.0636(8) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H26C H 0.585562 0.557471 0.052044 0.193 Uiso 0.501(9) 1 calc R U P B 2
H26D H 0.665789 0.621883 0.013043 0.193 Uiso 0.501(9) 1 calc R U P B 2
C27B C 0.7433(8) 0.4989(9) 0.0839(12) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H27C H 0.719463 0.482127 0.140929 0.193 Uiso 0.501(9) 1 calc R U P B 2
H27D H 0.765844 0.431138 0.050448 0.193 Uiso 0.501(9) 1 calc R U P B 2
C28B C 0.8448(9) 0.5188(15) 0.0732(16) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H28D H 0.860005 0.550566 0.020664 0.241 Uiso 0.501(9) 1 calc R U P B 2
H28E H 0.914700 0.448183 0.075426 0.241 Uiso 0.501(9) 1 calc R U P B 2
H28F H 0.831417 0.571642 0.115998 0.241 Uiso 0.501(9) 1 calc R U P B 2
C29B C 0.4275(9) 0.8571(8) 0.0202(5) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H29C H 0.476555 0.896624 0.025114 0.193 Uiso 0.501(9) 1 calc R U P B 2
H29D H 0.475905 0.799355 -0.024351 0.193 Uiso 0.501(9) 1 calc R U P B 2
C30B C 0.3179(9) 0.9400(11) -0.0043(7) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H30C H 0.260728 0.989146 0.043359 0.193 Uiso 0.501(9) 1 calc R U P B 2
H30D H 0.277868 0.898805 -0.021656 0.193 Uiso 0.501(9) 1 calc R U P B 2
C31B C 0.3434(11) 1.0143(10) -0.0731(7) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H31C H 0.329565 1.086517 -0.049394 0.193 Uiso 0.501(9) 1 calc R U P B 2
H31D H 0.429289 0.976827 -0.103193 0.193 Uiso 0.501(9) 1 calc R U P B 2
C32B C 0.2652(13) 1.0370(18) -0.1309(7) 0.160(3) Uani 0.501(9) 1 d D U P B 2
H32D H 0.281006 0.966103 -0.156318 0.241 Uiso 0.501(9) 1 calc R U P B 2
H32E H 0.283662 1.085460 -0.172475 0.241 Uiso 0.501(9) 1 calc R U P B 2
H32F H 0.180047 1.074323 -0.101513 0.241 Uiso 0.501(9) 1 calc R U P B 2
I1 I 0.40764(5) 0.61832(5) 0.35158(3) 0.08680(19) Uani 1 1 d . . . . .
I2 I 0.23087(7) 0.24874(7) 0.13515(4) 0.1188(3) Uani 1 1 d . . . . .
I3 I 0.18911(7) 0.41585(8) 0.36990(4) 0.1237(3) Uani 1 1 d . . . . .
I4 I 0.52415(6) 0.33745(7) 0.17352(4) 0.1175(3) Uani 1 1 d . . . . .
Cu1 Cu 0.36862(9) 0.46388(9) 0.30172(6) 0.0842(3) Uani 1 1 d . . . . .
Cu2 Cu 0.31161(10) 0.33135(9) 0.22256(7) 0.0912(3) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
P1 C9 1.764(7) . ?
P1 C5 1.780(7) . ?
P1 C1 1.801(7) . ?
P1 C13 1.824(8) . ?
C1 C2 1.493(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.510(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.449(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.534(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.534(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.527(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.429(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.633(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.361(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.433(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.499(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.395(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
P1B C9B 1.764(7) . ?
P1B C5B 1.780(7) . ?
P1B C1B 1.801(7) . ?
P1B C13B 1.824(8) . ?
C1B C2B 1.493(10) . ?
C1B H1C 0.9700 . ?
C1B H1D 0.9700 . ?
C2B C3B 1.510(10) . ?
C2B H2C 0.9700 . ?
C2B H2D 0.9700 . ?
C3B C4B 1.449(12) . ?
C3B H3C 0.9700 . ?
C3B H3D 0.9700 . ?
C4B H4D 0.9600 . ?
C4B H4E 0.9600 . ?
C4B H4F 0.9600 . ?
C5B C6B 1.534(9) . ?
C5B H5C 0.9700 . ?
C5B H5D 0.9700 . ?
C6B C7B 1.534(10) . ?
C6B H6C 0.9700 . ?
C6B H6D 0.9700 . ?
C7B C8B 1.527(12) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B H8D 0.9600 . ?
C8B H8E 0.9600 . ?
C8B H8F 0.9600 . ?
C9B C10B 1.429(10) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
C10B C11B 1.633(12) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11B C12B 1.361(14) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13B C14B 1.433(10) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.499(11) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C16B 1.395(13) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
P2 C17 1.738(8) . ?
P2 C29 1.749(9) . ?
P2 C21 1.756(4) . ?
P2 C25 1.792(9) . ?
C17 C18 1.451(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.592(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.280(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.538(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.543(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.537(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.535(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.452(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.359(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.466(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.517(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.475(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
P2B C17B 1.738(8) . ?
P2B C29B 1.749(9) . ?
P2B C21B 1.756(4) . ?
P2B C25B 1.792(9) . ?
C17B C18B 1.451(12) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C19B 1.592(10) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19B C20B 1.280(14) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21B C22B 1.538(3) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C22B C23B 1.543(3) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23B C24B 1.537(3) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.535(10) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C26B C27B 1.452(12) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B C28B 1.359(13) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B C30B 1.466(11) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B C31B 1.517(12) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31B C32B 1.475(13) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
I1 Cu1 2.4936(11) . ?
I2 Cu2 2.4907(12) . ?
I3 Cu1 2.5450(12) . ?
I3 Cu2 2.5805(12) . ?
I4 Cu1 2.5855(12) . ?
I4 Cu2 2.5924(13) . ?
Cu1 Cu2 2.6576(14) . ?

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
C9 P1 C5 109.2(3) . . ?
C9 P1 C1 108.8(4) . . ?
C5 P1 C1 108.8(4) . . ?
C9 P1 C13 107.8(5) . . ?
C5 P1 C13 109.5(3) . . ?
C1 P1 C13 112.7(4) . . ?
C2 C1 P1 116.5(4) . . ?
C2 C1 H1A 108.2 . . ?
P1 C1 H1A 108.2 . . ?
C2 C1 H1B 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 113.2(5) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 113.3(7) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 113.0(5) . . ?
C6 C5 H5A 109.0 . . ?
P1 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
P1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 110.1(6) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 109.1(8) . . ?
C8 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 118.1(5) . . ?
C10 C9 H9A 107.8 . . ?
P1 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
P1 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 C11 109.2(8) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 109.3(11) . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 118.7(6) . . ?
C14 C13 H13A 107.6 . . ?
P1 C13 H13A 107.6 . . ?
C14 C13 H13B 107.6 . . ?
P1 C13 H13B 107.6 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 C15 114.5(7) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 116.0(10) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9B P1B C5B 109.3(3) . . ?
C9B P1B C1B 108.8(4) . . ?
C5B P1B C1B 108.8(4) . . ?
C9B P1B C13B 107.8(5) . . ?
C5B P1B C13B 109.5(3) . . ?
C1B P1B C13B 112.7(4) . . ?
C2B C1B P1B 116.5(4) . . ?
C2B C1B H1C 108.2 . . ?
P1B C1B H1C 108.2 . . ?
C2B C1B H1D 108.2 . . ?
P1B C1B H1D 108.2 . . ?
H1C C1B H1D 107.3 . . ?
C1B C2B C3B 113.2(5) . . ?
C1B C2B H2C 109.0 . . ?
C3B C2B H2C 109.0 . . ?
C1B C2B H2D 108.9 . . ?
C3B C2B H2D 108.9 . . ?
H2C C2B H2D 107.8 . . ?
C4B C3B C2B 113.3(7) . . ?
C4B C3B H3C 108.9 . . ?
C2B C3B H3C 108.9 . . ?
C4B C3B H3D 108.9 . . ?
C2B C3B H3D 108.9 . . ?
H3C C3B H3D 107.7 . . ?
C3B C4B H4D 109.5 . . ?
C3B C4B H4E 109.5 . . ?
H4D C4B H4E 109.5 . . ?
C3B C4B H4F 109.5 . . ?
H4D C4B H4F 109.5 . . ?
H4E C4B H4F 109.5 . . ?
C6B C5B P1B 113.0(5) . . ?
C6B C5B H5C 109.0 . . ?
P1B C5B H5C 109.0 . . ?
C6B C5B H5D 109.0 . . ?
P1B C5B H5D 109.0 . . ?
H5C C5B H5D 107.8 . . ?
C7B C6B C5B 110.1(6) . . ?
C7B C6B H6C 109.6 . . ?
C5B C6B H6C 109.6 . . ?
C7B C6B H6D 109.6 . . ?
C5B C6B H6D 109.6 . . ?
H6C C6B H6D 108.1 . . ?
C8B C7B C6B 109.1(8) . . ?
C8B C7B H7C 109.9 . . ?
C6B C7B H7C 109.9 . . ?
C8B C7B H7D 109.9 . . ?
C6B C7B H7D 109.9 . . ?
H7C C7B H7D 108.3 . . ?
C7B C8B H8D 109.5 . . ?
C7B C8B H8E 109.5 . . ?
H8D C8B H8E 109.5 . . ?
C7B C8B H8F 109.5 . . ?
H8D C8B H8F 109.5 . . ?
H8E C8B H8F 109.5 . . ?
C10B C9B P1B 118.1(5) . . ?
C10B C9B H9C 107.8 . . ?
P1B C9B H9C 107.8 . . ?
C10B C9B H9D 107.8 . . ?
P1B C9B H9D 107.8 . . ?
H9C C9B H9D 107.1 . . ?
C9B C10B C11B 109.2(8) . . ?
C9B C10B H10C 109.8 . . ?
C11B C10B H10C 109.8 . . ?
C9B C10B H10D 109.8 . . ?
C11B C10B H10D 109.8 . . ?
H10C C10B H10D 108.3 . . ?
C12B C11B C10B 109.3(11) . . ?
C12B C11B H11C 109.8 . . ?
C10B C11B H11C 109.8 . . ?
C12B C11B H11D 109.8 . . ?
C10B C11B H11D 109.8 . . ?
H11C C11B H11D 108.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B P1B 118.7(6) . . ?
C14B C13B H13C 107.6 . . ?
P1B C13B H13C 107.6 . . ?
C14B C13B H13D 107.6 . . ?
P1B C13B H13D 107.6 . . ?
H13C C13B H13D 107.1 . . ?
C13B C14B C15B 114.5(7) . . ?
C13B C14B H14C 108.6 . . ?
C15B C14B H14C 108.6 . . ?
C13B C14B H14D 108.6 . . ?
C15B C14B H14D 108.6 . . ?
H14C C14B H14D 107.6 . . ?
C16B C15B C14B 116.0(10) . . ?
C16B C15B H15C 108.3 . . ?
C14B C15B H15C 108.3 . . ?
C16B C15B H15D 108.3 . . ?
C14B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C17 P2 C29 112.5(4) . . ?
C17 P2 C21 108.8(5) . . ?
C29 P2 C21 105.9(4) . . ?
C17 P2 C25 113.6(4) . . ?
C29 P2 C25 109.5(5) . . ?
C21 P2 C25 106.1(3) . . ?
C18 C17 P2 116.2(6) . . ?
C18 C17 H17A 108.2 . . ?
P2 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
P2 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 114.5(7) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 117.3(8) . . ?
C20 C19 H19A 108.0 . . ?
C18 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
C18 C19 H19B 108.0 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P2 116.0(5) . . ?
C22 C21 H21A 108.3 . . ?
P2 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
P2 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 C23 109.5(6) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 93.2(7) . . ?
C24 C23 H23A 113.1 . . ?
C22 C23 H23A 113.1 . . ?
C24 C23 H23B 113.1 . . ?
C22 C23 H23B 113.1 . . ?
H23A C23 H23B 110.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 P2 117.5(6) . . ?
C26 C25 H25A 107.9 . . ?
P2 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
P2 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C25 118.5(9) . . ?
C27 C26 H26A 107.7 . . ?
C25 C26 H26A 107.7 . . ?
C27 C26 H26B 107.7 . . ?
C25 C26 H26B 107.7 . . ?
H26A C26 H26B 107.1 . . ?
C28 C27 C26 116.2(10) . . ?
C28 C27 H27A 108.2 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 108.2 . . ?
C26 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 118.3(7) . . ?
C30 C29 H29A 107.7 . . ?
P2 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
P2 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C29 C30 C31 114.6(8) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 112.7(9) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17B P2B C29B 112.5(4) . . ?
C17B P2B C21B 108.8(5) . . ?
C29B P2B C21B 105.9(4) . . ?
C17B P2B C25B 113.6(4) . . ?
C29B P2B C25B 109.5(5) . . ?
C21B P2B C25B 106.0(3) . . ?
C18B C17B P2B 116.2(6) . . ?
C18B C17B H17C 108.2 . . ?
P2B C17B H17C 108.2 . . ?
C18B C17B H17D 108.2 . . ?
P2B C17B H17D 108.2 . . ?
H17C C17B H17D 107.4 . . ?
C17B C18B C19B 114.5(7) . . ?
C17B C18B H18C 108.6 . . ?
C19B C18B H18C 108.6 . . ?
C17B C18B H18D 108.6 . . ?
C19B C18B H18D 108.6 . . ?
H18C C18B H18D 107.6 . . ?
C20B C19B C18B 117.3(8) . . ?
C20B C19B H19C 108.0 . . ?
C18B C19B H19C 108.0 . . ?
C20B C19B H19D 108.0 . . ?
C18B C19B H19D 108.0 . . ?
H19C C19B H19D 107.2 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B P2B 116.0(5) . . ?
C22B C21B H21C 108.3 . . ?
P2B C21B H21C 108.3 . . ?
C22B C21B H21D 108.3 . . ?
P2B C21B H21D 108.3 . . ?
H21C C21B H21D 107.4 . . ?
C21B C22B C23B 109.6(6) . . ?
C21B C22B H22C 109.8 . . ?
C23B C22B H22C 109.8 . . ?
C21B C22B H22D 109.8 . . ?
C23B C22B H22D 109.8 . . ?
H22C C22B H22D 108.2 . . ?
C24B C23B C22B 93.2(7) . . ?
C24B C23B H23C 113.1 . . ?
C22B C23B H23C 113.1 . . ?
C24B C23B H23D 113.1 . . ?
C22B C23B H23D 113.1 . . ?
H23C C23B H23D 110.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B P2B 117.5(6) . . ?
C26B C25B H25C 107.9 . . ?
P2B C25B H25C 107.9 . . ?
C26B C25B H25D 107.9 . . ?
P2B C25B H25D 107.9 . . ?
H25C C25B H25D 107.2 . . ?
C27B C26B C25B 118.5(9) . . ?
C27B C26B H26C 107.7 . . ?
C25B C26B H26C 107.7 . . ?
C27B C26B H26D 107.7 . . ?
C25B C26B H26D 107.7 . . ?
H26C C26B H26D 107.1 . . ?
C28B C27B C26B 116.2(10) . . ?
C28B C27B H27C 108.2 . . ?
C26B C27B H27C 108.2 . . ?
C28B C27B H27D 108.2 . . ?
C26B C27B H27D 108.2 . . ?
H27C C27B H27D 107.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30B C29B P2B 118.4(7) . . ?
C30B C29B H29C 107.7 . . ?
P2B C29B H29C 107.7 . . ?
C30B C29B H29D 107.7 . . ?
P2B C29B H29D 107.7 . . ?
H29C C29B H29D 107.1 . . ?
C29B C30B C31B 114.6(8) . . ?
C29B C30B H30C 108.6 . . ?
C31B C30B H30C 108.6 . . ?
C29B C30B H30D 108.6 . . ?
C31B C30B H30D 108.6 . . ?
H30C C30B H30D 107.6 . . ?
C32B C31B C30B 112.7(9) . . ?
C32B C31B H31C 109.1 . . ?
C30B C31B H31C 109.1 . . ?
C32B C31B H31D 109.1 . . ?
C30B C31B H31D 109.1 . . ?
H31C C31B H31D 107.8 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Cu1 I3 Cu2 62.46(3) . . ?
Cu1 I4 Cu2 61.76(3) . . ?
I1 Cu1 I3 125.02(4) . . ?
I1 Cu1 I4 118.34(4) . . ?
I3 Cu1 I4 116.62(4) . . ?
I1 Cu1 Cu2 167.18(5) . . ?
I3 Cu1 Cu2 59.42(4) . . ?
I4 Cu1 Cu2 59.25(4) . . ?
I2 Cu2 I3 122.03(5) . . ?
I2 Cu2 I4 122.85(5) . . ?
I3 Cu2 I4 115.12(4) . . ?
I2 Cu2 Cu1 166.94(6) . . ?
I3 Cu2 Cu1 58.12(3) . . ?
I4 Cu2 Cu1 58.99(3) . . ?

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
C9 P1 C1 C2 -161.0(7) . . . . ?
C5 P1 C1 C2 -42.0(8) . . . . ?
C13 P1 C1 C2 79.5(8) . . . . ?
P1 C1 C2 C3 179.2(8) . . . . ?
C1 C2 C3 C4 -173.8(13) . . . . ?
C9 P1 C5 C6 57.9(8) . . . . ?
C1 P1 C5 C6 -60.7(7) . . . . ?
C13 P1 C5 C6 175.8(7) . . . . ?
P1 C5 C6 C7 166.1(7) . . . . ?
C5 C6 C7 C8 172.3(10) . . . . ?
C5 P1 C9 C10 178.0(9) . . . . ?
C1 P1 C9 C10 -63.4(11) . . . . ?
C13 P1 C9 C10 59.1(10) . . . . ?
P1 C9 C10 C11 -173.1(10) . . . . ?
C9 C10 C11 C12 -176.3(17) . . . . ?
C9 P1 C13 C14 172.2(7) . . . . ?
C5 P1 C13 C14 53.4(8) . . . . ?
C1 P1 C13 C14 -67.8(7) . . . . ?
P1 C13 C14 C15 179.9(7) . . . . ?
C13 C14 C15 C16 -174.9(10) . . . . ?
C9B P1B C1B C2B -166.9(10) . . . . ?
C5B P1B C1B C2B -48.0(10) . . . . ?
C13B P1B C1B C2B 73.6(11) . . . . ?
P1B C1B C2B C3B 154.1(13) . . . . ?
C1B C2B C3B C4B 141(2) . . . . ?
C9B P1B C5B C6B 177.1(15) . . . . ?
C1B P1B C5B C6B 58.4(15) . . . . ?
C13B P1B C5B C6B -65.1(16) . . . . ?
P1B C5B C6B C7B -175.3(16) . . . . ?
C5B C6B C7B C8B 167.8(19) . . . . ?
C5B P1B C9B C10B 36.5(14) . . . . ?
C1B P1B C9B C10B 155.1(13) . . . . ?
C13B P1B C9B C10B -82.4(13) . . . . ?
P1B C9B C10B C11B -165.1(11) . . . . ?
C9B C10B C11B C12B 98(2) . . . . ?
C9B P1B C13B C14B -93.9(11) . . . . ?
C5B P1B C13B C14B 147.4(11) . . . . ?
C1B P1B C13B C14B 26.2(12) . . . . ?
P1B C13B C14B C15B 154.8(10) . . . . ?
C13B C14B C15B C16B 152.4(14) . . . . ?
C29 P2 C17 C18 -55.4(9) . . . . ?
C21 P2 C17 C18 -172.5(8) . . . . ?
C25 P2 C17 C18 69.7(9) . . . . ?
P2 C17 C18 C19 168.8(8) . . . . ?
C17 C18 C19 C20 179.5(12) . . . . ?
C17 P2 C21 C22 -64.7(7) . . . . ?
C29 P2 C21 C22 174.2(7) . . . . ?
C25 P2 C21 C22 57.9(8) . . . . ?
P2 C21 C22 C23 173.7(6) . . . . ?
C21 C22 C23 C24 -153.3(10) . . . . ?
C17 P2 C25 C26 -73.8(12) . . . . ?
C29 P2 C25 C26 52.8(12) . . . . ?
C21 P2 C25 C26 166.7(11) . . . . ?
P2 C25 C26 C27 -175.7(14) . . . . ?
C25 C26 C27 C28 179.8(18) . . . . ?
C17 P2 C29 C30 -78.3(10) . . . . ?
C21 P2 C29 C30 40.4(10) . . . . ?
C25 P2 C29 C30 154.4(9) . . . . ?
P2 C29 C30 C31 -172.2(10) . . . . ?
C29 C30 C31 C32 -171.1(13) . . . . ?
C29B P2B C17B C18B -86.4(9) . . . . ?
C21B P2B C17B C18B 156.5(9) . . . . ?
C25B P2B C17B C18B 38.6(10) . . . . ?
P2B C17B C18B C19B -165.9(9) . . . . ?
C17B C18B C19B C20B 169.2(15) . . . . ?
C17B P2B C21B C22B 17.0(12) . . . . ?
C29B P2B C21B C22B -104.2(11) . . . . ?
C25B P2B C21B C22B 139.5(11) . . . . ?
P2B C21B C22B C23B -152.5(15) . . . . ?
C21B C22B C23B C24B -163.8(17) . . . . ?
C17B P2B C25B C26B 169.0(10) . . . . ?
C29B P2B C25B C26B -64.3(10) . . . . ?
C21B P2B C25B C26B 49.6(11) . . . . ?
P2B C25B C26B C27B -166.7(10) . . . . ?
C25B C26B C27B C28B -80.4(19) . . . . ?
C17B P2B C29B C30B -52.5(12) . . . . ?
C21B P2B C29B C30B 66.2(11) . . . . ?
C25B P2B C29B C30B -179.8(10) . . . . ?
P2B C29B C30B C31B 167.8(9) . . . . ?
C29B C30B C31B C32B 142.3(12) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND (Bu4P)2[Cu2I4]                                #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


