# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_RU2_58_150x2
_database_code_depnum_ccdc_archive 'CCDC 2077584'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_RU2_58_150x2        
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        -4        100 %Fit
RESPONSE: The space group used to solve the structure was confirmed by PXRD.
;
_vrf_PLAT113_RU2_58_150x2        
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        I-4 Check
RESPONSE: The space group used to solve the structure was confirmed by PXRD.
;
# Added during the CSD deposition process: Wednesday 14 April 2021 01:06 PM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: ?                                                        #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H68 Cu4 I4 P4'
_chemical_formula_sum            'C60 H68 Cu4 I4 P4'
_chemical_formula_weight         1674.78
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.7634(15)
_cell_length_b                   15.7529(12)
_cell_length_c                   13.9908(11)
_cell_angle_alpha                90
_cell_angle_beta                 135.025(2)
_cell_angle_gamma                90
_cell_volume                     3078.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.9119
_cell_measurement_theta_max      27.4931
_cell_measurement_wavelength     0.71073


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

_diffrn_orient_matrix_UB_11      0.0686063
_diffrn_orient_matrix_UB_21      -0.0137710
_diffrn_orient_matrix_UB_31      -0.0151153
_diffrn_orient_matrix_UB_12      0.0180127
_diffrn_orient_matrix_UB_22      0.0460710
_diffrn_orient_matrix_UB_32      0.0397837
_diffrn_orient_matrix_UB_13      0.0708941
_diffrn_orient_matrix_UB_23      -0.0609719
_diffrn_orient_matrix_UB_33      0.0385093


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1632
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.509
_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  0.521
_exptl_absorpt_correction_T_max  0.704

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(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           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0301
_diffrn_reflns_av_r_equivalents  0.0399
_diffrn_reflns_number            35334
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7116
_reflns_number_gt                6831
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.998

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            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    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0143P)²+9.4811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         7116
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0548
_refine_ls_wR_factor_gt          0.0534
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.015(19)

#------------------------------------------------------------------------------#
#               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
I1 I 0.38033(2) 0.59131(2) 0.47054(3) 0.01878(8) Uani 1 1 d . . . . .
I2 I 0.59039(2) 0.40564(2) 0.70989(3) 0.01864(8) Uani 1 1 d . . . . .
Cu1 Cu 0.40178(5) 0.42305(4) 0.47378(7) 0.02349(15) Uani 1 1 d . . . . .
Cu2 Cu 0.42790(5) 0.57385(4) 0.32977(7) 0.02355(15) Uani 1 1 d . . . . .
P1 P 0.29740(10) 0.33972(9) 0.44573(15) 0.0182(3) Uani 1 1 d . . . . .
P2 P 0.35152(10) 0.65721(9) 0.14902(14) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.3047(4) 0.3441(4) 0.5833(6) 0.0235(11) Uani 1 1 d . . . . .
C2 C 0.2330(6) 0.3180(5) 0.5733(8) 0.0387(17) Uani 1 1 d . . . . .
H2 H 0.174127 0.298360 0.488640 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2446(6) 0.3198(5) 0.6836(9) 0.0440(18) Uani 1 1 d . . . . .
H3 H 0.194509 0.301044 0.674485 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3282(7) 0.3486(7) 0.8046(9) 0.061(3) Uani 1 1 d . . . . .
H4 H 0.338791 0.346528 0.882215 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3986(7) 0.3813(11) 0.8145(9) 0.100(6) Uani 1 1 d . . . . .
H5 H 0.454191 0.407198 0.896161 0.121 Uiso 1 1 calc R U . . .
C6 C 0.3871(6) 0.3759(7) 0.7051(8) 0.063(3) Uani 1 1 d . . . . .
H6 H 0.437209 0.394537 0.714400 0.076 Uiso 1 1 calc R U . . .
C7 C 0.3089(4) 0.2265(3) 0.4299(5) 0.0209(11) Uani 1 1 d . . . . .
C8 C 0.2565(6) 0.1648(4) 0.4265(8) 0.0378(16) Uani 1 1 d . . . . .
H8 H 0.216961 0.180763 0.439183 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2620(5) 0.0806(5) 0.4047(8) 0.0444(17) Uani 1 1 d . . . . .
H9 H 0.226345 0.038913 0.402839 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3192(5) 0.0566(4) 0.3855(7) 0.0391(16) Uani 1 1 d . . . . .
H10 H 0.321300 -0.001160 0.367979 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3728(5) 0.1162(4) 0.3919(8) 0.0388(16) Uani 1 1 d . . . . .
H11 H 0.413447 0.099500 0.381386 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3680(5) 0.2005(4) 0.4136(7) 0.0326(14) Uani 1 1 d . . . . .
H12 H 0.405219 0.241431 0.417421 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1690(4) 0.3587(4) 0.2890(6) 0.0257(12) Uani 1 1 d . . . . .
H13 H 0.129439 0.317629 0.287044 0.031 Uiso 1 1 calc R U . . .
C14 C 0.1399(5) 0.4491(5) 0.2887(7) 0.0381(16) Uani 1 1 d . . . . .
H14A H 0.178962 0.490150 0.292480 0.057 Uiso 1 1 calc R U . . .
H14B H 0.149985 0.456676 0.367573 0.057 Uiso 1 1 calc R U . . .
H14C H 0.072152 0.458051 0.205875 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1527(5) 0.3419(6) 0.1670(7) 0.0454(19) Uani 1 1 d . . . . .
H15A H 0.085195 0.351451 0.083917 0.068 Uiso 1 1 calc R U . . .
H15B H 0.169811 0.282967 0.169331 0.068 Uiso 1 1 calc R U . . .
H15C H 0.192731 0.380355 0.169079 0.068 Uiso 1 1 calc R U . . .
C16 C 0.3787(4) 0.7702(3) 0.1880(5) 0.0201(11) Uani 1 1 d . . . . .
C17 C 0.4538(5) 0.7962(4) 0.3215(7) 0.0322(14) Uani 1 1 d . . . . .
H17 H 0.487155 0.755183 0.391772 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4809(5) 0.8805(4) 0.3538(8) 0.0389(16) Uani 1 1 d . . . . .
H18 H 0.531970 0.896979 0.445673 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4336(5) 0.9405(4) 0.2528(8) 0.0405(17) Uani 1 1 d . . . . .
H19 H 0.452638 0.998299 0.274618 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3585(5) 0.9163(5) 0.1198(7) 0.0440(17) Uani 1 1 d . . . . .
H20 H 0.325636 0.957816 0.050204 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3306(5) 0.8322(4) 0.0869(7) 0.0375(16) Uani 1 1 d . . . . .
H21 H 0.278437 0.816444 -0.005038 0.045 Uiso 1 1 calc R U . . .
C22 C 0.2210(4) 0.6529(4) 0.0255(6) 0.0245(12) Uani 1 1 d . . . . .
C23 C 0.1592(5) 0.6784(5) -0.1087(7) 0.0382(16) Uani 1 1 d . . . . .
H23 H 0.185106 0.697058 -0.142003 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0605(5) 0.6771(5) -0.1952(8) 0.0445(18) Uani 1 1 d . . . . .
H24 H 0.019387 0.696605 -0.285737 0.053 Uiso 1 1 calc R U . . .
C25 C 0.0233(6) 0.6476(7) -0.1490(9) 0.060(3) Uani 1 1 d . . . . .
H25 H -0.043901 0.648912 -0.205877 0.073 Uiso 1 1 calc R U . . .
C26 C 0.0832(6) 0.6159(11) -0.0194(10) 0.100(6) Uani 1 1 d . . . . .
H26 H 0.056725 0.590670 0.009861 0.120 Uiso 1 1 calc R U . . .
C27 C 0.1817(6) 0.6205(7) 0.0685(8) 0.063(3) Uani 1 1 d . . . . .
H27 H 0.222251 0.601125 0.158961 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3797(4) 0.6379(4) 0.0491(6) 0.0264(12) Uani 1 1 d . . . . .
H28 H 0.342331 0.679057 -0.027848 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4858(5) 0.6540(6) 0.1388(8) 0.0439(19) Uani 1 1 d . . . . .
H29A H 0.523390 0.615102 0.216116 0.066 Uiso 1 1 calc R U . . .
H29B H 0.501098 0.712745 0.171445 0.066 Uiso 1 1 calc R U . . .
H29C H 0.501182 0.644570 0.086726 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3511(5) 0.5477(4) -0.0085(7) 0.0378(16) Uani 1 1 d . . . . .
H30A H 0.366631 0.538666 -0.060585 0.057 Uiso 1 1 calc R U . . .
H30B H 0.282169 0.540063 -0.067720 0.057 Uiso 1 1 calc R U . . .
H30C H 0.386236 0.506619 0.065772 0.057 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
I1 Cu1 2.6795(8) . ?
I1 Cu2 2.6952(8) 2_656 ?
I1 Cu2 2.7310(8) . ?
I2 Cu2 2.6788(8) 2_656 ?
I2 Cu1 2.6953(8) 2_656 ?
I2 Cu1 2.7314(8) . ?
Cu1 P1 2.2333(15) . ?
Cu2 P2 2.2354(15) . ?
P1 C1 1.827(6) . ?
P1 C7 1.831(6) . ?
P1 C13 1.861(6) . ?
P2 C22 1.827(6) . ?
P2 C16 1.828(6) . ?
P2 C28 1.859(6) . ?
C1 C6 1.371(10) . ?
C1 C2 1.384(9) . ?
C2 C3 1.392(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(8) . ?
C7 C12 1.401(8) . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.521(9) . ?
C13 C14 1.534(9) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.392(8) . ?
C16 C21 1.398(8) . ?
C17 C18 1.382(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.374(10) . ?
C22 C23 1.390(9) . ?
C23 C24 1.391(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.358(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.520(9) . ?
C28 C30 1.532(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
Cu1 I1 Cu2 77.99(2) . 2_656 ?
Cu1 I1 Cu2 77.38(2) . . ?
Cu2 I1 Cu2 77.78(3) 2_656 . ?
Cu2 I2 Cu1 78.01(2) 2_656 2_656 ?
Cu2 I2 Cu1 77.38(2) 2_656 . ?
Cu1 I2 Cu1 77.67(3) 2_656 . ?
P1 Cu1 I1 117.58(5) . . ?
P1 Cu1 I2 116.20(5) . 2_656 ?
I1 Cu1 I2 101.51(2) . 2_656 ?
P1 Cu1 I2 117.01(5) . . ?
I1 Cu1 I2 100.60(2) . . ?
I2 Cu1 I2 101.14(3) 2_656 . ?
P2 Cu2 I2 117.56(5) . 2_656 ?
P2 Cu2 I1 116.22(5) . 2_656 ?
I2 Cu2 I1 101.56(2) 2_656 2_656 ?
P2 Cu2 I1 117.07(5) . . ?
I2 Cu2 I1 100.61(2) 2_656 . ?
I1 Cu2 I1 101.02(3) 2_656 . ?
C1 P1 C7 103.9(3) . . ?
C1 P1 C13 105.1(3) . . ?
C7 P1 C13 101.3(3) . . ?
C1 P1 Cu1 114.7(2) . . ?
C7 P1 Cu1 114.55(18) . . ?
C13 P1 Cu1 115.6(2) . . ?
C22 P2 C16 103.8(3) . . ?
C22 P2 C28 104.8(3) . . ?
C16 P2 C28 101.6(3) . . ?
C22 P2 Cu2 114.8(2) . . ?
C16 P2 Cu2 114.47(18) . . ?
C28 P2 Cu2 115.6(2) . . ?
C6 C1 C2 117.7(6) . . ?
C6 C1 P1 117.5(5) . . ?
C2 C1 P1 124.8(5) . . ?
C1 C2 C3 121.9(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.7(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C1 C6 C5 121.3(8) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C12 118.4(6) . . ?
C8 C7 P1 122.0(5) . . ?
C12 C7 P1 119.6(4) . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.4(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C15 C13 C14 112.2(6) . . ?
C15 C13 P1 108.9(4) . . ?
C14 C13 P1 110.4(4) . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
P1 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.9(6) . . ?
C17 C16 P2 119.7(4) . . ?
C21 C16 P2 122.2(5) . . ?
C18 C17 C16 121.4(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.9(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.8(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.6(7) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.4(7) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C27 C22 C23 118.0(6) . . ?
C27 C22 P2 117.2(5) . . ?
C23 C22 P2 124.8(5) . . ?
C22 C23 C24 121.5(7) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 119.3(7) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.0(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.4(8) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C30 111.7(6) . . ?
C29 C28 P2 108.9(4) . . ?
C30 C28 P2 110.6(4) . . ?
C29 C28 H28 108.5 . . ?
C30 C28 H28 108.5 . . ?
P2 C28 H28 108.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C7 P1 C1 C6 107.2(7) . . . . ?
C13 P1 C1 C6 -146.7(7) . . . . ?
Cu1 P1 C1 C6 -18.6(7) . . . . ?
C7 P1 C1 C2 -73.0(6) . . . . ?
C13 P1 C1 C2 33.0(7) . . . . ?
Cu1 P1 C1 C2 161.1(5) . . . . ?
C6 C1 C2 C3 -3.0(12) . . . . ?
P1 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C2 C3 C4 C5 4.3(16) . . . . ?
C3 C4 C5 C6 -7(2) . . . . ?
C2 C1 C6 C5 0.4(15) . . . . ?
P1 C1 C6 C5 -179.9(10) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C1 P1 C7 C8 47.0(6) . . . . ?
C13 P1 C7 C8 -61.8(6) . . . . ?
Cu1 P1 C7 C8 173.0(5) . . . . ?
C1 P1 C7 C12 -136.4(5) . . . . ?
C13 P1 C7 C12 114.8(5) . . . . ?
Cu1 P1 C7 C12 -10.5(6) . . . . ?
C12 C7 C8 C9 -1.3(10) . . . . ?
P1 C7 C8 C9 175.3(6) . . . . ?
C7 C8 C9 C10 -0.2(12) . . . . ?
C8 C9 C10 C11 1.8(12) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C10 C11 C12 C7 0.3(11) . . . . ?
C8 C7 C12 C11 1.3(10) . . . . ?
P1 C7 C12 C11 -175.4(6) . . . . ?
C1 P1 C13 C15 -170.8(5) . . . . ?
C7 P1 C13 C15 -62.8(5) . . . . ?
Cu1 P1 C13 C15 61.7(5) . . . . ?
C1 P1 C13 C14 65.7(5) . . . . ?
C7 P1 C13 C14 173.6(4) . . . . ?
Cu1 P1 C13 C14 -61.9(5) . . . . ?
C22 P2 C16 C17 136.7(5) . . . . ?
C28 P2 C16 C17 -114.7(5) . . . . ?
Cu2 P2 C16 C17 10.7(5) . . . . ?
C22 P2 C16 C21 -47.7(6) . . . . ?
C28 P2 C16 C21 61.0(6) . . . . ?
Cu2 P2 C16 C21 -173.7(5) . . . . ?
C21 C16 C17 C18 -0.5(10) . . . . ?
P2 C16 C17 C18 175.3(5) . . . . ?
C16 C17 C18 C19 -0.5(11) . . . . ?
C17 C18 C19 C20 1.0(11) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C20 C21 C16 -0.5(12) . . . . ?
C17 C16 C21 C20 1.0(10) . . . . ?
P2 C16 C21 C20 -174.7(6) . . . . ?
C16 P2 C22 C27 -107.5(7) . . . . ?
C28 P2 C22 C27 146.2(7) . . . . ?
Cu2 P2 C22 C27 18.2(7) . . . . ?
C16 P2 C22 C23 73.8(6) . . . . ?
C28 P2 C22 C23 -32.5(7) . . . . ?
Cu2 P2 C22 C23 -160.5(5) . . . . ?
C27 C22 C23 C24 4.5(12) . . . . ?
P2 C22 C23 C24 -176.8(6) . . . . ?
C22 C23 C24 C25 -2.2(12) . . . . ?
C23 C24 C25 C26 -2.9(16) . . . . ?
C24 C25 C26 C27 6(2) . . . . ?
C23 C22 C27 C26 -1.7(15) . . . . ?
P2 C22 C27 C26 179.5(10) . . . . ?
C25 C26 C27 C22 -3(2) . . . . ?
C22 P2 C28 C29 171.2(5) . . . . ?
C16 P2 C28 C29 63.3(5) . . . . ?
Cu2 P2 C28 C29 -61.3(5) . . . . ?
C22 P2 C28 C30 -65.8(5) . . . . ?
C16 P2 C28 C30 -173.7(4) . . . . ?
Cu2 P2 C28 C30 61.7(5) . . . . ?

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

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


####################################################################### 
# 
# 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_RU2_58
_database_code_depnum_ccdc_archive 'CCDC 2077585'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2021-04-14 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_RU2_58              
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        -4        100 %Fit
RESPONSE: The space group used to solve the structure was confirmed by PXRD.
;
_vrf_PLAT113_RU2_58              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        I-4 Check
RESPONSE: The space group used to solve the structure was confirmed by PXRD.
;
# Added during the CSD deposition process: Wednesday 14 April 2021 01:06 PM
# end Validation Reply Form


#------------------------------------------------------------------------------#
# Date of experiment: 16 novembre 2020                                         #
#------------------------------------------------------------------------------#


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


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H68 Cu4 I4 P4'
_chemical_formula_sum            'C60 H68 Cu4 I4 P4'
_chemical_formula_weight         1674.78
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

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


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'
_space_group_IT_number           5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.9004(16)
_cell_length_b                   15.8409(12)
_cell_length_c                   14.0720(13)
_cell_angle_alpha                90
_cell_angle_beta                 134.996(2)
_cell_angle_gamma                90
_cell_volume                     3137.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.8950
_cell_measurement_theta_max      27.4377
_cell_measurement_wavelength     0.710730


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

_diffrn_orient_matrix_UB_11      -0.0008801
_diffrn_orient_matrix_UB_21      -0.0473362
_diffrn_orient_matrix_UB_31      0.0529908
_diffrn_orient_matrix_UB_12      -0.0201106
_diffrn_orient_matrix_UB_22      -0.0444599
_diffrn_orient_matrix_UB_32      -0.0400496
_diffrn_orient_matrix_UB_13      0.0664747
_diffrn_orient_matrix_UB_23      -0.0647725
_diffrn_orient_matrix_UB_33      0.0385256


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

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1632
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.444
_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  0.522
_exptl_absorpt_correction_T_max  0.709

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

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      293(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     0.0341
_diffrn_reflns_av_r_equivalents  0.0450
_diffrn_reflns_number            35332
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.572
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7247
_reflns_number_gt                6637
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

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

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            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    
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            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)+(0.0156P)²+12.7992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_number_reflns         7247
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)

#------------------------------------------------------------------------------#
#               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
I1 I 0.09018(3) -0.09110(3) 0.47136(5) 0.03458(11) Uani 1 1 d . . . . .
I2 I 0.11875(3) 0.09384(3) 0.70898(4) 0.03436(11) Uani 1 1 d . . . . .
Cu1 Cu 0.09876(7) -0.07416(6) 0.67071(10) 0.0449(2) Uani 1 1 d . . . . .
Cu2 Cu 0.07192(7) 0.07688(6) 0.47316(10) 0.0445(2) Uani 1 1 d . . . . .
P1 P 0.20205(14) -0.15731(12) 0.85038(19) 0.0334(4) Uani 1 1 d . . . . .
P2 P 0.14816(14) 0.16014(13) 0.4459(2) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.1911(5) -0.2698(5) 0.8123(8) 0.0375(16) Uani 1 1 d . . . . .
C2 C 0.1325(7) -0.2962(6) 0.6803(10) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.095755 -0.256395 0.611684 0.069 Uiso 1 1 calc R U . . .
C3 C 0.1272(9) -0.3794(6) 0.6478(12) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.087938 -0.395127 0.558361 0.086 Uiso 1 1 calc R U . . .
C4 C 0.1793(9) -0.4386(6) 0.7461(13) 0.073(3) Uani 1 1 d . . . . .
H4 H 0.176122 -0.494931 0.724648 0.087 Uiso 1 1 calc R U . . .
C5 C 0.2373(9) -0.4142(7) 0.8783(12) 0.081(3) Uani 1 1 d . . . . .
H5 H 0.273141 -0.454620 0.946016 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2427(9) -0.3314(6) 0.9113(12) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.281152 -0.316422 1.000803 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1943(6) -0.1530(5) 0.9716(8) 0.0410(17) Uani 1 1 d . . . . .
C8 C 0.2655(8) -0.1797(7) 1.1055(10) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.322596 -0.199624 1.138082 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2532(10) -0.1773(7) 1.1901(11) 0.076(3) Uani 1 1 d . . . . .
H9 H 0.301375 -0.195847 1.278412 0.092 Uiso 1 1 calc R U . . .
C10 C 0.1709(11) -0.1480(9) 1.1447(14) 0.087(4) Uani 1 1 d . . . . .
H10 H 0.160329 -0.150232 1.199385 0.104 Uiso 1 1 calc R U . . .
C11 C 0.1029(9) -0.1149(13) 1.0175(13) 0.114(6) Uani 1 1 d . . . . .
H11 H 0.049477 -0.088777 0.989626 0.137 Uiso 1 1 calc R U . . .
C12 C 0.1137(8) -0.1203(9) 0.9300(10) 0.081(4) Uani 1 1 d . . . . .
H12 H 0.065201 -0.101255 0.841990 0.098 Uiso 1 1 calc R U . . .
C13 C 0.3299(6) -0.1377(6) 0.9505(9) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.368417 -0.177204 1.026335 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3463(8) -0.1558(9) 0.8623(13) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.305410 -0.120527 0.783866 0.116 Uiso 1 1 calc R U . . .
H14B H 0.332448 -0.214000 0.835556 0.116 Uiso 1 1 calc R U . . .
H14C H 0.411361 -0.144196 0.911582 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3574(7) -0.0485(7) 1.0058(11) 0.070(3) Uani 1 1 d . . . . .
H15A H 0.423804 -0.039966 1.059820 0.105 Uiso 1 1 calc R U . . .
H15B H 0.345015 -0.040113 1.059794 0.105 Uiso 1 1 calc R U . . .
H15C H 0.320812 -0.008967 0.932658 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1211(5) 0.2725(5) 0.4300(8) 0.0379(16) Uani 1 1 d . . . . .
C17 C 0.1695(9) 0.3342(6) 0.4270(13) 0.069(3) Uani 1 1 d . . . . .
H17 H 0.220621 0.319106 0.439855 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1419(9) 0.4174(7) 0.4049(13) 0.082(3) Uani 1 1 d . . . . .
H18 H 0.174192 0.457912 0.402005 0.098 Uiso 1 1 calc R U . . .
C19 C 0.0667(9) 0.4417(6) 0.3871(11) 0.072(3) Uani 1 1 d . . . . .
H19 H 0.047643 0.497878 0.370456 0.086 Uiso 1 1 calc R U . . .
C20 C 0.0213(8) 0.3824(7) 0.3941(12) 0.074(3) Uani 1 1 d . . . . .
H20 H -0.028246 0.398344 0.384475 0.089 Uiso 1 1 calc R U . . .
C21 C 0.0478(7) 0.2984(6) 0.4155(11) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.015818 0.258640 0.420217 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2771(6) 0.1558(5) 0.5831(8) 0.0400(17) Uani 1 1 d . . . . .
C23 C 0.3395(8) 0.1826(8) 0.5744(13) 0.072(3) Uani 1 1 d . . . . .
H23 H 0.315016 0.202443 0.492727 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4366(8) 0.1804(7) 0.6844(14) 0.077(4) Uani 1 1 d . . . . .
H24 H 0.476745 0.199859 0.676721 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4737(8) 0.1500(9) 0.8029(14) 0.088(4) Uani 1 1 d . . . . .
H25 H 0.539032 0.150871 0.877951 0.106 Uiso 1 1 calc R U . . .
C26 C 0.4141(9) 0.1177(13) 0.8122(12) 0.116(6) Uani 1 1 d . . . . .
H26 H 0.439393 0.092314 0.891487 0.139 Uiso 1 1 calc R U . . .
C27 C 0.3161(7) 0.1231(9) 0.7025(11) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.276366 0.103974 0.711076 0.098 Uiso 1 1 calc R U . . .
C28 C 0.1208(6) 0.1409(6) 0.2916(9) 0.048(2) Uani 1 1 d . . . . .
H28 H 0.158036 0.180563 0.290625 0.057 Uiso 1 1 calc R U . . .
C29 C 0.1488(9) 0.0513(7) 0.2909(11) 0.069(3) Uani 1 1 d . . . . .
H29A H 0.111715 0.011435 0.289462 0.103 Uiso 1 1 calc R U . . .
H29B H 0.214998 0.042612 0.370136 0.103 Uiso 1 1 calc R U . . .
H29C H 0.137125 0.043575 0.212616 0.103 Uiso 1 1 calc R U . . .
C30 C 0.0152(8) 0.1589(9) 0.1689(10) 0.080(4) Uani 1 1 d . . . . .
H30A H 0.000530 0.150322 0.088381 0.120 Uiso 1 1 calc R U . . .
H30B H 0.001369 0.216285 0.172264 0.120 Uiso 1 1 calc R U . . .
H30C H -0.022564 0.121445 0.169311 0.120 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              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
I1 Cu2 2.6883(12) . ?
I1 Cu1 2.7006(12) . ?
I1 Cu1 2.7525(11) 2_556 ?
I2 Cu1 2.6886(12) . ?
I2 Cu2 2.6994(12) 2_556 ?
I2 Cu2 2.7531(11) . ?
Cu1 P1 2.237(2) . ?
Cu2 P2 2.238(2) . ?
P1 C7 1.819(8) . ?
P1 C1 1.829(8) . ?
P1 C13 1.867(9) . ?
P2 C22 1.819(8) . ?
P2 C16 1.828(8) . ?
P2 C28 1.852(8) . ?
C1 C2 1.386(12) . ?
C1 C6 1.388(12) . ?
C2 C3 1.375(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(15) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.362(13) . ?
C7 C8 1.401(12) . ?
C8 C9 1.375(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.517(13) . ?
C13 C14 1.517(14) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.385(12) . ?
C16 C17 1.393(12) . ?
C17 C18 1.376(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.361(13) . ?
C22 C23 1.397(12) . ?
C23 C24 1.379(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(19) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.527(13) . ?
C28 C30 1.533(14) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
Cu2 I1 Cu1 78.55(3) . . ?
Cu2 I1 Cu1 77.64(3) . 2_556 ?
Cu1 I1 Cu1 78.19(4) . 2_556 ?
Cu1 I2 Cu2 78.56(3) . 2_556 ?
Cu1 I2 Cu2 77.64(3) . . ?
Cu2 I2 Cu2 78.18(4) 2_556 . ?
P1 Cu1 I2 117.96(7) . . ?
P1 Cu1 I1 116.63(7) . . ?
I2 Cu1 I1 101.43(4) . . ?
P1 Cu1 I1 117.08(7) . 2_556 ?
I2 Cu1 I1 100.06(3) . 2_556 ?
I1 Cu1 I1 100.68(4) . 2_556 ?
P2 Cu2 I1 117.98(7) . . ?
P2 Cu2 I2 116.53(7) . 2_556 ?
I1 Cu2 I2 101.43(4) . 2_556 ?
P2 Cu2 I2 117.14(7) . . ?
I1 Cu2 I2 100.09(3) . . ?
I2 Cu2 I2 100.68(4) 2_556 . ?
C7 P1 C1 103.9(4) . . ?
C7 P1 C13 105.1(4) . . ?
C1 P1 C13 101.5(4) . . ?
C7 P1 Cu1 114.7(3) . . ?
C1 P1 Cu1 114.7(3) . . ?
C13 P1 Cu1 115.3(3) . . ?
C22 P2 C16 103.8(4) . . ?
C22 P2 C28 105.2(4) . . ?
C16 P2 C28 101.5(4) . . ?
C22 P2 Cu2 114.5(3) . . ?
C16 P2 Cu2 114.7(3) . . ?
C28 P2 Cu2 115.5(3) . . ?
C2 C1 C6 117.3(8) . . ?
C2 C1 P1 120.0(6) . . ?
C6 C1 P1 122.7(7) . . ?
C3 C2 C1 121.9(9) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.3(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.0(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.5(10) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 117.2(8) . . ?
C12 C7 P1 117.8(7) . . ?
C8 C7 P1 125.0(7) . . ?
C9 C8 C7 121.8(11) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 119.9(11) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.7(11) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(12) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.9(10) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C15 C13 C14 112.7(9) . . ?
C15 C13 P1 110.3(7) . . ?
C14 C13 P1 108.5(6) . . ?
C15 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
P1 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.9(8) . . ?
C21 C16 P2 119.6(6) . . ?
C17 C16 P2 122.5(7) . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.0(10) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.0(9) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.8(10) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 121.1(9) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C27 C22 C23 117.3(9) . . ?
C27 C22 P2 118.0(7) . . ?
C23 C22 P2 124.7(7) . . ?
C24 C23 C22 121.4(11) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.2(11) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.7(11) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.7(12) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 121.4(11) . . ?
C22 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C30 112.4(9) . . ?
C29 C28 P2 110.8(6) . . ?
C30 C28 P2 108.8(6) . . ?
C29 C28 H28 108.2 . . ?
C30 C28 H28 108.2 . . ?
P2 C28 H28 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C7 P1 C1 C2 135.4(7) . . . . ?
C13 P1 C1 C2 -115.7(8) . . . . ?
Cu1 P1 C1 C2 9.4(8) . . . . ?
C7 P1 C1 C6 -47.4(9) . . . . ?
C13 P1 C1 C6 61.5(9) . . . . ?
Cu1 P1 C1 C6 -173.5(8) . . . . ?
C6 C1 C2 C3 -1.9(15) . . . . ?
P1 C1 C2 C3 175.4(9) . . . . ?
C1 C2 C3 C4 0.8(18) . . . . ?
C2 C3 C4 C5 0.1(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 -1(2) . . . . ?
C2 C1 C6 C5 2.1(16) . . . . ?
P1 C1 C6 C5 -175.1(9) . . . . ?
C1 P1 C7 C12 -108.5(9) . . . . ?
C13 P1 C7 C12 145.3(9) . . . . ?
Cu1 P1 C7 C12 17.5(10) . . . . ?
C1 P1 C7 C8 72.4(9) . . . . ?
C13 P1 C7 C8 -33.8(10) . . . . ?
Cu1 P1 C7 C8 -161.6(8) . . . . ?
C12 C7 C8 C9 3.3(17) . . . . ?
P1 C7 C8 C9 -177.6(9) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 7(3) . . . . ?
C8 C7 C12 C11 -1(2) . . . . ?
P1 C7 C12 C11 -179.9(12) . . . . ?
C10 C11 C12 C7 -5(3) . . . . ?
C7 P1 C13 C15 -66.1(8) . . . . ?
C1 P1 C13 C15 -174.1(7) . . . . ?
Cu1 P1 C13 C15 61.2(7) . . . . ?
C7 P1 C13 C14 169.9(7) . . . . ?
C1 P1 C13 C14 62.0(8) . . . . ?
Cu1 P1 C13 C14 -62.7(8) . . . . ?
C22 P2 C16 C21 -135.1(7) . . . . ?
C28 P2 C16 C21 115.8(8) . . . . ?
Cu2 P2 C16 C21 -9.4(8) . . . . ?
C22 P2 C16 C17 47.3(9) . . . . ?
C28 P2 C16 C17 -61.8(9) . . . . ?
Cu2 P2 C16 C17 172.9(8) . . . . ?
C21 C16 C17 C18 -2.5(16) . . . . ?
P2 C16 C17 C18 175.2(9) . . . . ?
C16 C17 C18 C19 0.8(19) . . . . ?
C17 C18 C19 C20 1.3(19) . . . . ?
C18 C19 C20 C21 -1.6(19) . . . . ?
C19 C20 C21 C16 -0.1(18) . . . . ?
C17 C16 C21 C20 2.2(15) . . . . ?
P2 C16 C21 C20 -175.6(9) . . . . ?
C16 P2 C22 C27 108.5(9) . . . . ?
C28 P2 C22 C27 -145.2(9) . . . . ?
Cu2 P2 C22 C27 -17.4(10) . . . . ?
C16 P2 C22 C23 -72.5(9) . . . . ?
C28 P2 C22 C23 33.8(10) . . . . ?
Cu2 P2 C22 C23 161.7(8) . . . . ?
C27 C22 C23 C24 -3.5(17) . . . . ?
P2 C22 C23 C24 177.5(9) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -5(3) . . . . ?
C23 C22 C27 C26 1(2) . . . . ?
P2 C22 C27 C26 180.0(13) . . . . ?
C25 C26 C27 C22 3(3) . . . . ?
C22 P2 C28 C29 65.9(7) . . . . ?
C16 P2 C28 C29 173.9(7) . . . . ?
Cu2 P2 C28 C29 -61.4(7) . . . . ?
C22 P2 C28 C30 -170.0(7) . . . . ?
C16 P2 C28 C30 -62.0(8) . . . . ?
Cu2 P2 C28 C30 62.7(8) . . . . ?

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

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


