# Supplementary Information (SI) for Chemical Communications.
# 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_ck
_database_code_depnum_ccdc_archive 'CCDC 2337191'
loop_
_audit_author_name
_audit_author_address
CHPI
;Northeastern university
China
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Cu I3 P2'
_chemical_formula_weight         1026.90

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.0870(6)
_cell_length_b                   13.1972(4)
_cell_length_c                   17.3600(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.1350(10)
_cell_angle_gamma                90
_cell_volume                     3925.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9824
_cell_measurement_theta_min      2.347
_cell_measurement_theta_max      26.060

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.024
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91796
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8031
_reflns_number_gt                6115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+1.7723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8031
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26051(2) 0.75845(2) 0.46898(2) 0.04048(6) Uani 1 1 d . . . . .
I2 I 0.20089(2) 0.51622(2) 0.59691(2) 0.04246(7) Uani 1 1 d . . . . .
I3 I 0.30426(2) 0.43491(2) 0.41921(2) 0.04559(7) Uani 1 1 d . . . . .
Cu1 Cu 0.25645(2) 0.56810(3) 0.49198(3) 0.04338(11) Uani 1 1 d . . . . .
P1 P 0.52272(5) 0.48871(6) 0.75151(6) 0.03391(19) Uani 1 1 d . . . . .
C1 C 0.59626(19) 0.5807(2) 0.8097(2) 0.0376(8) Uani 1 1 d . . . . .
C2 C 0.5781(2) 0.6588(2) 0.8521(2) 0.0422(8) Uani 1 1 d . . . . .
H2 H 0.529153 0.659062 0.854084 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6308(2) 0.7354(3) 0.8910(2) 0.0472(9) Uani 1 1 d . . . . .
H3 H 0.618496 0.788438 0.920014 0.057 Uiso 1 1 calc R U . . .
C4 C 0.7019(2) 0.7347(3) 0.8876(2) 0.0528(10) Uani 1 1 d . . . . .
H4 H 0.738276 0.787732 0.914093 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7203(2) 0.6574(3) 0.8461(3) 0.0533(10) Uani 1 1 d . . . . .
H5 H 0.769502 0.657292 0.844693 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6677(2) 0.5804(3) 0.8067(2) 0.0447(9) Uani 1 1 d . . . . .
H6 H 0.680278 0.527591 0.777703 0.054 Uiso 1 1 calc R U . . .
C7 C 0.48038(19) 0.4423(2) 0.8184(2) 0.0363(8) Uani 1 1 d . . . . .
C8 C 0.4034(2) 0.4084(3) 0.7809(2) 0.0448(9) Uani 1 1 d . . . . .
H8 H 0.371623 0.417694 0.721193 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3734(2) 0.3610(3) 0.8311(3) 0.0528(10) Uani 1 1 d . . . . .
H9 H 0.321120 0.336880 0.805620 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4190(2) 0.3486(3) 0.9180(3) 0.0533(10) Uani 1 1 d . . . . .
H10 H 0.398293 0.314956 0.951866 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4942(2) 0.3845(3) 0.9558(2) 0.0487(9) Uani 1 1 d . . . . .
H11 H 0.524761 0.377646 1.016000 0.058 Uiso 1 1 calc R U . . .
C12 C 0.5257(2) 0.4309(2) 0.9064(2) 0.0414(8) Uani 1 1 d . . . . .
H12 H 0.578021 0.454828 0.932547 0.050 Uiso 1 1 calc R U . . .
C13 C 0.56616(18) 0.3837(2) 0.7230(2) 0.0336(7) Uani 1 1 d . . . . .
C14 C 0.61048(18) 0.3151(3) 0.7866(2) 0.0390(8) Uani 1 1 d . . . . .
H14 H 0.616354 0.323721 0.843425 0.047 Uiso 1 1 calc R U . . .
C15 C 0.64604(19) 0.2343(3) 0.7673(2) 0.0416(8) Uani 1 1 d . . . . .
H15 H 0.675765 0.186784 0.810524 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6380(2) 0.2230(3) 0.6845(2) 0.0450(9) Uani 1 1 d . . . . .
H16 H 0.662568 0.167758 0.671056 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5943(2) 0.2919(3) 0.6212(2) 0.0471(9) Uani 1 1 d . . . . .
H17 H 0.589474 0.284137 0.564634 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5579(2) 0.3716(3) 0.6402(2) 0.0420(8) Uani 1 1 d . . . . .
H18 H 0.527171 0.418099 0.596565 0.050 Uiso 1 1 calc R U . . .
C19 C 0.44859(19) 0.5472(3) 0.6566(2) 0.0405(8) Uani 1 1 d . . . . .
H19A H 0.420990 0.493686 0.614004 0.049 Uiso 1 1 calc R U . . .
H19B H 0.409970 0.580534 0.671938 0.049 Uiso 1 1 calc R U . . .
C20 C 0.4806(2) 0.6255(3) 0.6154(2) 0.0529(10) Uani 1 1 d . . . . .
H20A H 0.437426 0.654673 0.564880 0.079 Uiso 1 1 calc R U . . .
H20B H 0.517478 0.592639 0.598140 0.079 Uiso 1 1 calc R U . . .
H20C H 0.507357 0.679355 0.656898 0.079 Uiso 1 1 calc R U . . .
P2 P 0.96933(5) 0.53655(7) 0.77591(6) 0.0361(2) Uani 1 1 d . . . . .
C21 C 0.97011(19) 0.6611(2) 0.8175(2) 0.0363(8) Uani 1 1 d . . . . .
C22 C 0.8992(2) 0.7138(3) 0.7872(2) 0.0409(8) Uani 1 1 d . . . . .
H22 H 0.853970 0.687518 0.740755 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8959(2) 0.8035(3) 0.8252(2) 0.0441(9) Uani 1 1 d . . . . .
H23 H 0.847803 0.839175 0.805256 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9616(2) 0.8426(3) 0.8920(2) 0.0440(9) Uani 1 1 d . . . . .
H24 H 0.958138 0.904097 0.918611 0.053 Uiso 1 1 calc R U . . .
C25 C 1.0322(2) 0.7930(3) 0.9205(2) 0.0446(9) Uani 1 1 d . . . . .
H25 H 1.077586 0.821478 0.965237 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0366(2) 0.7012(3) 0.8836(2) 0.0408(8) Uani 1 1 d . . . . .
H26 H 1.084946 0.666159 0.903418 0.049 Uiso 1 1 calc R U . . .
C27 C 1.06592(19) 0.4829(2) 0.8243(2) 0.0382(8) Uani 1 1 d . . . . .
C28 C 1.1273(2) 0.5263(3) 0.8134(3) 0.0480(9) Uani 1 1 d . . . . .
H28 H 1.118758 0.585680 0.779444 0.058 Uiso 1 1 calc R U . . .
C29 C 1.2007(2) 0.4833(3) 0.8517(3) 0.0557(10) Uani 1 1 d . . . . .
H29 H 1.242745 0.513855 0.844942 0.067 Uiso 1 1 calc R U . . .
C30 C 1.2131(2) 0.3967(3) 0.8996(3) 0.0562(11) Uani 1 1 d . . . . .
H30 H 1.263572 0.366827 0.924905 0.067 Uiso 1 1 calc R U . . .
C31 C 1.1531(2) 0.3525(3) 0.9112(3) 0.0546(10) Uani 1 1 d . . . . .
H31 H 1.162413 0.292873 0.944897 0.066 Uiso 1 1 calc R U . . .
C32 C 1.0791(2) 0.3951(3) 0.8737(2) 0.0459(9) Uani 1 1 d . . . . .
H32 H 1.037609 0.364651 0.881514 0.055 Uiso 1 1 calc R U . . .
C33 C 0.90885(18) 0.4595(2) 0.8069(2) 0.0376(8) Uani 1 1 d . . . . .
C34 C 0.8753(2) 0.3714(3) 0.7620(2) 0.0465(9) Uani 1 1 d . . . . .
H34 H 0.879259 0.355333 0.710692 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8360(2) 0.3072(3) 0.7929(3) 0.0556(10) Uani 1 1 d . . . . .
H35 H 0.813748 0.246163 0.763115 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8289(2) 0.3311(3) 0.8661(3) 0.0533(10) Uani 1 1 d . . . . .
H36 H 0.801991 0.286296 0.886702 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8603(2) 0.4196(3) 0.9099(2) 0.0501(10) Uani 1 1 d . . . . .
H37 H 0.854334 0.436411 0.959910 0.060 Uiso 1 1 calc R U . . .
C38 C 0.9009(2) 0.4840(3) 0.8806(2) 0.0435(8) Uani 1 1 d . . . . .
H38 H 0.923226 0.544692 0.910816 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9292(2) 0.5410(3) 0.6610(2) 0.0425(8) Uani 1 1 d . . . . .
H39A H 0.928149 0.471267 0.639506 0.051 Uiso 1 1 calc R U . . .
H39B H 0.874564 0.564871 0.638016 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9730(2) 0.6089(3) 0.6255(3) 0.0535(10) Uani 1 1 d . . . . .
H40A H 0.942657 0.615392 0.563194 0.080 Uiso 1 1 calc R U . . .
H40B H 1.023961 0.578874 0.638443 0.080 Uiso 1 1 calc R U . . .
H40C H 0.980549 0.676105 0.652036 0.080 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu1 2.5501(5) . ?
I2 Cu1 2.5717(5) . ?
I3 Cu1 2.5561(5) . ?
P1 C7 1.790(3) . ?
P1 C13 1.792(3) . ?
P1 C1 1.793(3) . ?
P1 C19 1.804(3) . ?
C1 C6 1.387(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.385(5) . ?
C13 C14 1.390(4) . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.529(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P2 C33 1.790(3) . ?
P2 C21 1.793(3) . ?
P2 C39 1.795(4) . ?
P2 C27 1.801(3) . ?
C21 C26 1.387(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.371(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.391(5) . ?
C27 C32 1.396(5) . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.389(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.387(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.529(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
I1 Cu1 I3 123.917(19) . . ?
I1 Cu1 I2 115.059(18) . . ?
I3 Cu1 I2 121.022(18) . . ?
C7 P1 C13 108.08(15) . . ?
C7 P1 C1 109.34(16) . . ?
C13 P1 C1 109.65(15) . . ?
C7 P1 C19 109.99(16) . . ?
C13 P1 C19 110.54(16) . . ?
C1 P1 C19 109.22(16) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 P1 121.0(3) . . ?
C2 C1 P1 118.8(3) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 119.8(3) . . ?
C12 C7 P1 120.6(3) . . ?
C8 C7 P1 119.4(3) . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 120.0(3) . . ?
C18 C13 P1 121.4(3) . . ?
C14 C13 P1 118.6(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 P1 113.7(2) . . ?
C20 C19 H19A 108.8 . . ?
P1 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
P1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
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 . . ?
C33 P2 C21 106.97(16) . . ?
C33 P2 C39 109.66(16) . . ?
C21 P2 C39 109.97(16) . . ?
C33 P2 C27 107.42(16) . . ?
C21 P2 C27 110.34(15) . . ?
C39 P2 C27 112.31(16) . . ?
C26 C21 C22 120.2(3) . . ?
C26 C21 P2 121.6(3) . . ?
C22 C21 P2 117.9(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.6(3) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C32 119.4(3) . . ?
C28 C27 P2 121.7(3) . . ?
C32 C27 P2 118.9(3) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 119.7(4) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C34 C33 C38 120.0(3) . . ?
C34 C33 P2 120.4(3) . . ?
C38 C33 P2 119.4(3) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 H38 120.0 . . ?
C40 C39 P2 115.2(3) . . ?
C40 C39 H39A 108.5 . . ?
P2 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
P2 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 136.3(3) . . . . ?
C13 P1 C1 C6 18.0(3) . . . . ?
C19 P1 C1 C6 -103.3(3) . . . . ?
C7 P1 C1 C2 -49.5(3) . . . . ?
C13 P1 C1 C2 -167.8(3) . . . . ?
C19 P1 C1 C2 70.9(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
P1 C1 C2 C3 -174.4(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C1 -0.5(6) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
P1 C1 C6 C5 174.4(3) . . . . ?
C13 P1 C7 C12 84.5(3) . . . . ?
C1 P1 C7 C12 -34.8(3) . . . . ?
C19 P1 C7 C12 -154.7(3) . . . . ?
C13 P1 C7 C8 -89.4(3) . . . . ?
C1 P1 C7 C8 151.3(3) . . . . ?
C19 P1 C7 C8 31.4(3) . . . . ?
C12 C7 C8 C9 -1.9(5) . . . . ?
P1 C7 C8 C9 172.1(3) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C9 C10 C11 C12 -2.0(6) . . . . ?
C10 C11 C12 C7 1.0(5) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
P1 C7 C12 C11 -172.9(3) . . . . ?
C7 P1 C13 C18 137.1(3) . . . . ?
C1 P1 C13 C18 -103.7(3) . . . . ?
C19 P1 C13 C18 16.7(3) . . . . ?
C7 P1 C13 C14 -44.4(3) . . . . ?
C1 P1 C13 C14 74.7(3) . . . . ?
C19 P1 C13 C14 -164.9(3) . . . . ?
C18 C13 C14 C15 -0.4(5) . . . . ?
P1 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C13 1.1(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
P1 C13 C18 C17 177.8(3) . . . . ?
C7 P1 C19 C20 155.8(3) . . . . ?
C13 P1 C19 C20 -84.9(3) . . . . ?
C1 P1 C19 C20 35.8(3) . . . . ?
C33 P2 C21 C26 111.0(3) . . . . ?
C39 P2 C21 C26 -130.0(3) . . . . ?
C27 P2 C21 C26 -5.5(3) . . . . ?
C33 P2 C21 C22 -62.9(3) . . . . ?
C39 P2 C21 C22 56.2(3) . . . . ?
C27 P2 C21 C22 -179.4(3) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
P2 C21 C22 C23 172.0(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
P2 C21 C26 C25 -172.5(3) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C33 P2 C27 C28 -179.2(3) . . . . ?
C21 P2 C27 C28 -62.9(3) . . . . ?
C39 P2 C27 C28 60.1(3) . . . . ?
C33 P2 C27 C32 1.2(3) . . . . ?
C21 P2 C27 C32 117.4(3) . . . . ?
C39 P2 C27 C32 -119.5(3) . . . . ?
C32 C27 C28 C29 -0.6(5) . . . . ?
P2 C27 C28 C29 179.8(3) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C27 -0.1(6) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
P2 C27 C32 C31 179.8(3) . . . . ?
C21 P2 C33 C34 158.1(3) . . . . ?
C39 P2 C33 C34 38.9(3) . . . . ?
C27 P2 C33 C34 -83.4(3) . . . . ?
C21 P2 C33 C38 -27.1(3) . . . . ?
C39 P2 C33 C38 -146.4(3) . . . . ?
C27 P2 C33 C38 91.3(3) . . . . ?
C38 C33 C34 C35 -1.8(5) . . . . ?
P2 C33 C34 C35 172.9(3) . . . . ?
C33 C34 C35 C36 1.2(6) . . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C38 -1.3(6) . . . . ?
C36 C37 C38 C33 0.7(5) . . . . ?
C34 C33 C38 C37 0.9(5) . . . . ?
P2 C33 C38 C37 -173.8(3) . . . . ?
C33 P2 C39 C40 177.0(3) . . . . ?
C21 P2 C39 C40 59.7(3) . . . . ?
C27 P2 C39 C40 -63.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 I2 0.95 3.28 4.036(4) 137.7 . yes
C14 H14 I1 0.95 3.18 3.928(3) 136.6 2_646 yes
C19 H19A I3 0.99 3.22 4.095(3) 148.4 . yes
C26 H26 I1 0.95 3.19 3.893(3) 132.7 4_676 yes
C39 H39B I3 0.99 3.11 4.054(3) 160.6 3_666 yes

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_1056-1-100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2337328'
loop_
_audit_author_name
_audit_author_address
CHPI
;Northeastern university
China
;
_audit_update_record             
;
2024-06-19 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C20CuI2P
_chemical_formula_moiety         'Cu I2, C20 H20 P'
_chemical_formula_sum            'C20 H20 Cu I2 P'
_chemical_formula_weight         608.67
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6790(2)
_cell_length_b                   20.4707(4)
_cell_length_c                   11.8536(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.136(2)
_cell_angle_gamma                90
_cell_volume                     2093.91(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16469
_cell_measurement_temperature    100.5(6)
_cell_measurement_theta_max      31.5000
_cell_measurement_theta_min      2.0030
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29150
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.848
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  62.00   0.50    0.05    --   13.93  77.00-180.00  130
  2  ω    -42.00  25.00   0.50    0.05    --  -13.15  77.00-120.00  134
  3  ω    -32.00  44.00   0.50    0.05    --  -13.15  77.00   0.00  152
  4  ω    -15.00  82.00   0.50    0.05    --   13.93  77.00  60.00  194
  5  ω    -26.00  48.00   0.50    0.05    --  -13.15  77.00 120.00  148
  6  ω    -41.00  41.00   0.50    0.05    --  -13.15  77.00 -90.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5438
_reflns_number_total             6324
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²+0.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C20(H20), C6(H6), C16(H16), C4(H4), C9(H9), C8(H8), C5(H5),
 C17(H17), C19(H19), C18(H18), C7(H7), C12(H12), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I2 I 0.44110(2) 0.35772(2) 0.19830(2) 0.01721(5) Uani 1 1 d . . . . .
I1 I 0.74663(2) 0.47170(2) -0.00569(2) 0.02035(5) Uani 1 1 d . . . . .
Cu1 Cu 0.48186(4) 0.45109(2) 0.06627(3) 0.01880(7) Uani 1 1 d . . . . .
P1 P 0.17666(7) 0.68170(3) 0.39993(5) 0.01367(12) Uani 1 1 d . . . . .
C14 C 0.0816(3) 0.63872(11) 0.5056(2) 0.0156(5) Uani 1 1 d . . . . .
C15 C 0.0450(3) 0.68938(11) 0.27278(19) 0.0139(4) Uani 1 1 d . . . . .
C13 C -0.0742(3) 0.62239(11) 0.4851(2) 0.0185(5) Uani 1 1 d . . . . .
H13 H -0.131144 0.633192 0.414592 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3417(3) 0.63463(11) 0.36875(19) 0.0138(4) Uani 1 1 d . . . . .
C20 C 0.0391(3) 0.64029(11) 0.1909(2) 0.0186(5) Uani 1 1 d . . . . .
H20 H 0.106471 0.603716 0.201461 0.022 Uiso 1 1 calc R U . . .
C6 C 0.5810(3) 0.55977(12) 0.2992(2) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.662332 0.534166 0.274552 0.026 Uiso 1 1 calc R U . . .
C16 C -0.0541(3) 0.74329(11) 0.2567(2) 0.0183(5) Uani 1 1 d . . . . .
H16 H -0.050589 0.776839 0.312316 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4605(3) 0.66477(12) 0.3178(2) 0.0169(5) Uani 1 1 d . . . . .
H4 H 0.460287 0.710794 0.307482 0.020 Uiso 1 1 calc R U . . .
C9 C 0.1666(3) 0.62146(12) 0.6085(2) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.273900 0.631467 0.621574 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3445(3) 0.56719(11) 0.3862(2) 0.0193(5) Uani 1 1 d . . . . .
H8 H 0.264038 0.546711 0.421648 0.023 Uiso 1 1 calc R U . . .
C5 C 0.5795(3) 0.62692(12) 0.2823(2) 0.0201(5) Uani 1 1 d . . . . .
H5 H 0.659869 0.647072 0.246274 0.024 Uiso 1 1 calc R U . . .
C17 C -0.1574(3) 0.74752(12) 0.1592(2) 0.0206(5) Uani 1 1 d . . . . .
H17 H -0.224513 0.784154 0.148009 0.025 Uiso 1 1 calc R U . . .
C19 C -0.0654(3) 0.64491(12) 0.0940(2) 0.0213(5) Uani 1 1 d . . . . .
H19 H -0.069900 0.611301 0.038451 0.026 Uiso 1 1 calc R U . . .
C18 C -0.1633(3) 0.69852(12) 0.0780(2) 0.0200(5) Uani 1 1 d . . . . .
H18 H -0.234296 0.701646 0.011454 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4650(3) 0.53003(11) 0.3518(2) 0.0218(5) Uani 1 1 d . . . . .
H7 H 0.467561 0.484191 0.364399 0.026 Uiso 1 1 calc R U . . .
C2 C 0.2356(3) 0.76306(11) 0.4461(2) 0.0188(5) Uani 1 1 d . . . . .
H2A H 0.280191 0.785410 0.382984 0.023 Uiso 1 1 calc R U . . .
H2B H 0.142334 0.787793 0.461992 0.023 Uiso 1 1 calc R U . . .
C12 C -0.1462(3) 0.59013(12) 0.5683(2) 0.0251(6) Uani 1 1 d . . . . .
H12 H -0.253012 0.579173 0.555062 0.030 Uiso 1 1 calc R U . . .
C10 C 0.0930(3) 0.58967(12) 0.6911(2) 0.0237(5) Uani 1 1 d . . . . .
H10 H 0.149219 0.578712 0.761767 0.028 Uiso 1 1 calc R U . . .
C11 C -0.0624(3) 0.57397(12) 0.6705(2) 0.0251(6) Uani 1 1 d . . . . .
H11 H -0.112257 0.551859 0.726975 0.030 Uiso 1 1 calc R U . . .
C1 C 0.3535(3) 0.76564(13) 0.5510(2) 0.0272(6) Uani 1 1 d . . . . .
H1A H 0.445863 0.740680 0.536930 0.041 Uiso 1 1 calc R U . . .
H1B H 0.307870 0.746731 0.615721 0.041 Uiso 1 1 calc R U . . .
H1C H 0.382420 0.811165 0.567705 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.5191(3) . ?
I1 Cu1 2.5700(4) . ?
I1 Cu1 2.5772(3) 3_665 ?
Cu1 Cu1 2.5852(6) 3_665 ?
P1 C14 1.801(2) . ?
P1 C15 1.798(2) . ?
P1 C3 1.797(2) . ?
P1 C2 1.810(2) . ?
C14 C13 1.389(3) . ?
C14 C9 1.401(3) . ?
C15 C20 1.394(3) . ?
C15 C16 1.399(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(4) . ?
C3 C4 1.393(3) . ?
C3 C8 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.389(4) . ?
C6 C7 1.381(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(4) . ?
C5 H5 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.524(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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 Cu1 60.297(12) . 3_665 ?
I2 Cu1 I1 118.907(13) . 3_665 ?
I2 Cu1 I1 121.380(13) . . ?
I2 Cu1 Cu1 178.34(2) . 3_665 ?
I1 Cu1 I1 119.705(12) . 3_665 ?
I1 Cu1 Cu1 59.989(13) . 3_665 ?
I1 Cu1 Cu1 59.716(12) 3_665 3_665 ?
C14 P1 C2 112.03(11) . . ?
C15 P1 C14 109.18(11) . . ?
C15 P1 C2 107.86(11) . . ?
C3 P1 C14 108.38(11) . . ?
C3 P1 C15 108.87(11) . . ?
C3 P1 C2 110.47(11) . . ?
C13 C14 P1 120.34(18) . . ?
C13 C14 C9 120.3(2) . . ?
C9 C14 P1 119.41(19) . . ?
C20 C15 P1 119.55(17) . . ?
C20 C15 C16 119.8(2) . . ?
C16 C15 P1 120.60(18) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C4 C3 P1 119.65(17) . . ?
C4 C3 C8 120.0(2) . . ?
C8 C3 P1 120.10(19) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 119.9(2) . . ?
C19 C20 H20 120.0 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 H16 120.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C14 C9 H9 120.2 . . ?
C10 C9 C14 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
P1 C2 H2A 108.5 . . ?
P1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C1 C2 P1 114.95(17) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
P1 C14 C13 C12 -178.98(19) . . . . ?
P1 C14 C9 C10 178.53(19) . . . . ?
P1 C15 C20 C19 178.1(2) . . . . ?
P1 C15 C16 C17 -178.46(19) . . . . ?
P1 C3 C4 C5 -172.85(18) . . . . ?
P1 C3 C8 C7 173.71(19) . . . . ?
C14 P1 C15 C20 -88.9(2) . . . . ?
C14 P1 C15 C16 89.5(2) . . . . ?
C14 P1 C3 C4 -160.34(19) . . . . ?
C14 P1 C3 C8 25.3(2) . . . . ?
C14 P1 C2 C1 62.2(2) . . . . ?
C14 C13 C12 C11 -0.6(4) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C15 P1 C14 C13 -5.6(2) . . . . ?
C15 P1 C14 C9 173.99(18) . . . . ?
C15 P1 C3 C4 81.0(2) . . . . ?
C15 P1 C3 C8 -93.4(2) . . . . ?
C15 P1 C2 C1 -177.6(2) . . . . ?
C15 C20 C19 C18 0.4(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C13 C14 C9 C10 -1.9(4) . . . . ?
C13 C12 C11 C10 0.1(4) . . . . ?
C3 P1 C14 C13 -124.0(2) . . . . ?
C3 P1 C14 C9 55.5(2) . . . . ?
C3 P1 C15 C20 29.2(2) . . . . ?
C3 P1 C15 C16 -152.40(19) . . . . ?
C3 P1 C2 C1 -58.7(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C3 C8 C7 C6 -0.7(4) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C16 C15 C20 C19 -0.2(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C4 C3 C8 C7 -0.7(4) . . . . ?
C9 C14 C13 C12 1.5(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C8 C3 C4 C5 1.5(4) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C7 C6 C5 C4 -0.2(4) . . . . ?
C2 P1 C14 C13 113.8(2) . . . . ?
C2 P1 C14 C9 -66.6(2) . . . . ?
C2 P1 C15 C20 149.1(2) . . . . ?
C2 P1 C15 C16 -32.5(2) . . . . ?
C2 P1 C3 C4 -37.2(2) . . . . ?
C2 P1 C3 C8 148.37(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_ck_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2337338'
loop_
_audit_author_name
_audit_author_address
CHPI
;Northeastern university
China
;
_audit_update_record             
;
2024-03-04 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H20 Cu3 I4 P'
_chemical_formula_weight         989.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.7409(3)
_cell_length_b                   25.0723(5)
_cell_length_c                   7.9544(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.194(2)
_cell_angle_gamma                90
_cell_volume                     2440.16(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19145
_cell_measurement_theta_min      1.9120
_cell_measurement_theta_max      31.7350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.694
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    7.723
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            34132
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.326
_diffrn_reflns_theta_max         31.817
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7355
_reflns_number_gt                6482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         7355
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.59868(2) 0.80277(2) 0.02236(3) 0.01443(6) Uani 1 1 d . . . . .
I2 I 0.86014(2) 0.90426(2) 0.14469(3) 0.01531(6) Uani 1 1 d . . . . .
I3 I 0.91243(2) 0.75259(2) -0.09188(3) 0.01344(6) Uani 1 1 d . . . . .
I4 I 0.70216(2) 0.63780(2) 0.06704(3) 0.01379(6) Uani 1 1 d . . . . .
Cu1 Cu 0.77102(4) 0.82811(2) 0.29431(6) 0.01741(10) Uani 1 1 d . . . . .
Cu2 Cu 0.77021(4) 0.83164(2) -0.09473(6) 0.01842(10) Uani 1 1 d . . . . .
Cu3 Cu 0.76584(4) 0.73767(2) 0.09036(6) 0.01785(10) Uani 1 1 d . . . . .
P1 P 0.75258(7) 0.42800(4) 0.31984(12) 0.01239(17) Uani 1 1 d . . . . .
C1 C 0.8191(3) 0.41062(14) 0.5427(5) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.9269(3) 0.42573(16) 0.6227(5) 0.0202(8) Uani 1 1 d . . . . .
H2 H 0.964165 0.448550 0.563085 0.024 Uiso 1 1 calc R U . . .
C3 C 0.9799(3) 0.40731(16) 0.7901(5) 0.0227(8) Uani 1 1 d . . . . .
H3 H 1.053450 0.417441 0.844220 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9257(3) 0.37423(15) 0.8783(5) 0.0203(8) Uani 1 1 d . . . . .
H4 H 0.962118 0.361678 0.992301 0.024 Uiso 1 1 calc R U . . .
C5 C 0.8174(3) 0.35939(14) 0.7990(5) 0.0185(8) Uani 1 1 d . . . . .
H5 H 0.780365 0.336751 0.859425 0.022 Uiso 1 1 calc R U . . .
C6 C 0.7638(3) 0.37763(15) 0.6323(5) 0.0160(7) Uani 1 1 d . . . . .
H6 H 0.689978 0.367814 0.579160 0.019 Uiso 1 1 calc R U . . .
C7 C 0.7271(3) 0.36600(14) 0.2008(5) 0.0138(7) Uani 1 1 d . . . . .
C8 C 0.8080(3) 0.32629(14) 0.2453(5) 0.0164(7) Uani 1 1 d . . . . .
H8 H 0.874878 0.333053 0.331861 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7895(3) 0.27717(15) 0.1620(5) 0.0182(8) Uani 1 1 d . . . . .
H9 H 0.844142 0.250268 0.190885 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6909(3) 0.26729(16) 0.0360(5) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.677753 0.233220 -0.018081 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6113(3) 0.30705(15) -0.0116(5) 0.0208(8) Uani 1 1 d . . . . .
H11 H 0.544700 0.300355 -0.099074 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6305(3) 0.35680(15) 0.0709(5) 0.0167(7) Uani 1 1 d . . . . .
H12 H 0.577458 0.384311 0.037909 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6265(3) 0.46188(14) 0.3013(5) 0.0138(7) Uani 1 1 d . . . . .
C14 C 0.5316(3) 0.43354(15) 0.3034(5) 0.0155(7) Uani 1 1 d . . . . .
H14 H 0.532980 0.395731 0.311319 0.019 Uiso 1 1 calc R U . . .
C15 C 0.4351(3) 0.46149(15) 0.2938(5) 0.0182(7) Uani 1 1 d . . . . .
H15 H 0.370183 0.442692 0.292472 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4346(3) 0.51676(16) 0.2861(5) 0.0196(8) Uani 1 1 d . . . . .
H16 H 0.369194 0.535695 0.281110 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5291(3) 0.54485(16) 0.2855(5) 0.0199(8) Uani 1 1 d . . . . .
H17 H 0.527712 0.582701 0.280130 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6249(3) 0.51759(14) 0.2928(5) 0.0159(7) Uani 1 1 d . . . . .
H18 H 0.689172 0.536665 0.292014 0.019 Uiso 1 1 calc R U . . .
C19 C 0.8436(3) 0.46963(15) 0.2391(5) 0.0165(7) Uani 1 1 d . . . . .
H19A H 0.857187 0.503121 0.307720 0.020 Uiso 1 1 calc R U . . .
H19B H 0.914512 0.451054 0.257668 0.020 Uiso 1 1 calc R U . . .
C20 C 0.7986(3) 0.48334(16) 0.0445(5) 0.0212(8) Uani 1 1 d . . . . .
H20A H 0.777139 0.450462 -0.022970 0.032 Uiso 1 1 calc R U . . .
H20B H 0.855041 0.501678 0.004225 0.032 Uiso 1 1 calc R U . . .
H20C H 0.734731 0.506640 0.027844 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3 2.6173(5) . ?
I1 Cu1 2.6936(5) . ?
I1 Cu2 2.7024(5) . ?
I2 Cu2 2.6529(5) . ?
I2 Cu1 2.6656(5) . ?
I3 Cu2 2.6812(5) . ?
I3 Cu3 2.6907(5) . ?
I3 Cu1 2.6924(5) 4_575 ?
I3 Cu3 2.7024(5) 4_575 ?
I4 Cu3 2.6226(5) . ?
I4 Cu1 2.6960(5) 4_575 ?
I4 Cu2 2.6974(5) 4_576 ?
Cu1 Cu3 2.7781(6) . ?
Cu1 Cu3 2.8907(6) 4_576 ?
Cu2 Cu3 2.7871(7) . ?
Cu2 Cu3 3.0364(7) 4_575 ?
P1 C13 1.787(3) . ?
P1 C1 1.792(4) . ?
P1 C7 1.802(4) . ?
P1 C19 1.806(3) . ?
C1 C2 1.396(5) . ?
C1 C6 1.403(5) . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.388(5) . ?
C7 C8 1.405(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(5) . ?
C13 C14 1.407(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.533(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Cu3 I1 Cu1 63.062(15) . . ?
Cu3 I1 Cu2 63.167(15) . . ?
Cu1 I1 Cu2 69.947(15) . . ?
Cu2 I2 Cu1 71.120(15) . . ?
Cu2 I3 Cu3 62.506(15) . . ?
Cu2 I3 Cu1 99.518(16) . 4_575 ?
Cu3 I3 Cu1 64.958(15) . 4_575 ?
Cu2 I3 Cu3 68.665(15) . 4_575 ?
Cu3 I3 Cu3 96.543(16) . 4_575 ?
Cu1 I3 Cu3 61.986(15) 4_575 4_575 ?
Cu3 I4 Cu1 65.827(15) . 4_575 ?
Cu3 I4 Cu2 69.588(15) . 4_576 ?
Cu1 I4 Cu2 128.779(16) 4_575 4_576 ?
I2 Cu1 I3 111.099(17) . 4_576 ?
I2 Cu1 I1 99.423(17) . . ?
I3 Cu1 I1 114.328(18) 4_576 . ?
I2 Cu1 I4 114.011(18) . 4_576 ?
I3 Cu1 I4 107.767(17) 4_576 4_576 ?
I1 Cu1 I4 110.222(17) . 4_576 ?
I2 Cu1 Cu3 105.523(18) . . ?
I3 Cu1 Cu3 59.182(14) 4_576 . ?
I1 Cu1 Cu3 57.128(14) . . ?
I4 Cu1 Cu3 140.23(2) 4_576 . ?
I2 Cu1 Cu3 151.85(2) . 4_576 ?
I3 Cu1 Cu3 57.492(14) 4_576 4_576 ?
I1 Cu1 Cu3 108.721(18) . 4_576 ?
I4 Cu1 Cu3 55.866(13) 4_576 4_576 ?
Cu3 Cu1 Cu3 90.449(14) . 4_576 ?
I2 Cu2 I3 110.223(18) . . ?
I2 Cu2 I4 118.386(19) . 4_575 ?
I3 Cu2 I4 104.289(17) . 4_575 ?
I2 Cu2 I1 99.518(16) . . ?
I3 Cu2 I1 114.122(18) . . ?
I4 Cu2 I1 110.731(18) 4_575 . ?
I2 Cu2 Cu3 105.620(19) . . ?
I3 Cu2 Cu3 58.914(14) . . ?
I4 Cu2 Cu3 135.95(2) 4_575 . ?
I1 Cu2 Cu3 56.925(14) . . ?
I2 Cu2 Cu3 152.86(2) . 4_575 ?
I3 Cu2 Cu3 55.998(13) . 4_575 ?
I4 Cu2 Cu3 54.047(13) 4_575 4_575 ?
I1 Cu2 Cu3 107.486(18) . 4_575 ?
Cu3 Cu2 Cu3 87.334(13) . 4_575 ?
I1 Cu3 I4 111.282(18) . . ?
I1 Cu3 I3 116.680(19) . . ?
I4 Cu3 I3 110.009(18) . . ?
I1 Cu3 I3 116.567(18) . 4_576 ?
I4 Cu3 I3 105.777(18) . 4_576 ?
I3 Cu3 I3 95.095(16) . 4_576 ?
I1 Cu3 Cu1 59.810(15) . . ?
I4 Cu3 Cu1 140.99(2) . . ?
I3 Cu3 Cu1 107.101(18) . . ?
I3 Cu3 Cu1 58.830(14) 4_576 . ?
I1 Cu3 Cu2 59.907(15) . . ?
I4 Cu3 Cu2 145.20(2) . . ?
I3 Cu3 Cu2 58.580(14) . . ?
I3 Cu3 Cu2 107.894(19) 4_576 . ?
Cu1 Cu3 Cu2 67.527(17) . . ?
I1 Cu3 Cu1 112.927(19) . 4_575 ?
I4 Cu3 Cu1 58.308(14) . 4_575 ?
I3 Cu3 Cu1 57.548(14) . 4_575 ?
I3 Cu3 Cu1 130.29(2) 4_576 4_575 ?
Cu1 Cu3 Cu1 159.90(2) . 4_575 ?
Cu2 Cu3 Cu1 92.495(19) . 4_575 ?
I1 Cu3 Cu2 110.736(18) . 4_576 ?
I4 Cu3 Cu2 56.365(14) . 4_576 ?
I3 Cu3 Cu2 131.93(2) . 4_576 ?
I3 Cu3 Cu2 55.338(14) 4_576 4_576 ?
Cu1 Cu3 Cu2 89.622(18) . 4_576 ?
Cu2 Cu3 Cu2 157.09(2) . 4_576 ?
Cu1 Cu3 Cu2 110.26(2) 4_575 4_576 ?
C13 P1 C1 111.33(16) . . ?
C13 P1 C7 109.91(17) . . ?
C1 P1 C7 106.03(16) . . ?
C13 P1 C19 110.35(17) . . ?
C1 P1 C19 108.57(17) . . ?
C7 P1 C19 110.57(17) . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 118.7(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 120.3(3) . . ?
C12 C7 P1 121.8(3) . . ?
C8 C7 P1 117.8(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.0(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C18 C13 C14 120.3(3) . . ?
C18 C13 P1 118.7(3) . . ?
C14 C13 P1 121.0(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C20 C19 P1 113.1(3) . . ?
C20 C19 H19A 109.0 . . ?
P1 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
P1 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
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 . . ?

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
C13 P1 C1 C2 -126.0(3) . . . . ?
C7 P1 C1 C2 114.5(3) . . . . ?
C19 P1 C1 C2 -4.3(4) . . . . ?
C13 P1 C1 C6 59.1(3) . . . . ?
C7 P1 C1 C6 -60.4(3) . . . . ?
C19 P1 C1 C6 -179.2(3) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
P1 C1 C2 C3 -173.8(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 0.7(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
P1 C1 C6 C5 173.8(3) . . . . ?
C13 P1 C7 C12 19.7(4) . . . . ?
C1 P1 C7 C12 140.2(3) . . . . ?
C19 P1 C7 C12 -102.3(3) . . . . ?
C13 P1 C7 C8 -159.3(3) . . . . ?
C1 P1 C7 C8 -38.9(3) . . . . ?
C19 P1 C7 C8 78.6(3) . . . . ?
C12 C7 C8 C9 -1.8(5) . . . . ?
P1 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C8 C7 C12 C11 2.7(5) . . . . ?
P1 C7 C12 C11 -176.4(3) . . . . ?
C10 C11 C12 C7 -1.2(5) . . . . ?
C1 P1 C13 C18 97.9(3) . . . . ?
C7 P1 C13 C18 -144.9(3) . . . . ?
C19 P1 C13 C18 -22.7(3) . . . . ?
C1 P1 C13 C14 -79.1(3) . . . . ?
C7 P1 C13 C14 38.1(3) . . . . ?
C19 P1 C13 C14 160.3(3) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
P1 C13 C14 C15 178.1(3) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C13 -0.2(6) . . . . ?
C14 C13 C18 C17 -0.3(5) . . . . ?
P1 C13 C18 C17 -177.4(3) . . . . ?
C13 P1 C19 C20 -62.3(3) . . . . ?
C1 P1 C19 C20 175.4(3) . . . . ?
C7 P1 C19 C20 59.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 I2 0.95 3.32 3.923(4) 123.1 2_745 yes
C18 H18 I4 0.95 3.13 3.777(4) 126.4 . yes
C19 H19B I2 0.99 3.00 3.980(4) 172.4 2_745 yes

_refine_diff_density_max         1.471
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.223

