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

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

data_aa
_database_code_depnum_ccdc_archive 'CCDC 2373789'
loop_
_audit_author_name
_audit_author_address
'Yue Guo'
;Yangzhou Universuty
China
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu2 I4, 2(C19 H18 P), C3 H7 N O'
_chemical_formula_sum            'C41 H43 Cu2 I4 N O P2'
_chemical_formula_weight         1262.38
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.6028(9)
_cell_length_b                   10.7595(4)
_cell_length_c                   18.9219(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.4580(10)
_cell_angle_gamma                90
_cell_volume                     4484.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0436 after correction.
The Ratio of minimum to maximum transmission is 0.8642.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36008
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4180
_reflns_number_total             6070
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.020
_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)+(0.0356P)²+18.3176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-O1
 1.22 with sigma of 0.02
 C22-N1
 1.36 with sigma of 0.02
 N1-C21
 1.45 with sigma of 0.02
 N1-C20
 1.46 with sigma of 0.02
 C22-C21
 2.46 with sigma of 0.04
 C22-C20
 2.45 with sigma of 0.04
 N1-C21 \\sim N1-C20
 with sigma of 0.02
3. Restrained planarity
 C22, O1, N1, C21, C20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22 \\sim O1 \\sim N1 \\sim C21 \\sim C20: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, O1, N1, C21, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C22(0.5) H22(0.5) O1(0.5) N1(0.5) C21(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C1(H1), C5(H5), C2(H2), C18(H18), C9(H9), C14(H14), C3(H3),
 C10(H10), C4(H4), C15(H15), C11(H11), C16(H16), C17(H17), C22(H22)
7.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 0.50981(2) 0.17192(3) 0.06460(2) 0.05730(11) Uani 1 1 d . . . . .
I2 I 0.66683(2) 0.00892(4) 0.03163(3) 0.08406(15) Uani 1 1 d . . . . .
Cu1 Cu 0.56031(3) 0.01051(6) 0.01354(3) 0.05917(16) Uani 1 1 d . . . . .
P1 P 0.60432(4) 0.54367(9) 0.15959(5) 0.0356(2) Uani 1 1 d . . . . .
C7 C 0.63543(17) 0.5233(4) 0.0908(2) 0.0379(8) Uani 1 1 d . . . . .
C6 C 0.63647(18) 0.6801(3) 0.2180(2) 0.0391(8) Uani 1 1 d . . . . .
C13 C 0.62097(18) 0.4127(3) 0.2241(2) 0.0389(8) Uani 1 1 d . . . . .
C19 C 0.52377(18) 0.5599(4) 0.1052(2) 0.0471(9) Uani 1 1 d . . . . .
H19A H 0.514588 0.626758 0.068048 0.071 Uiso 1 1 calc R U . . .
H19B H 0.506754 0.577616 0.140970 0.071 Uiso 1 1 calc R U . . .
H19C H 0.506741 0.484040 0.077458 0.071 Uiso 1 1 calc R U . . .
C8 C 0.63067(19) 0.4096(4) 0.0540(2) 0.0469(9) Uani 1 1 d . . . . .
H8 H 0.613582 0.341957 0.067356 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6609(2) 0.6247(4) 0.0706(3) 0.0507(10) Uani 1 1 d . . . . .
H12 H 0.663889 0.701434 0.094716 0.061 Uiso 1 1 calc R U . . .
C1 C 0.68453(19) 0.6671(4) 0.2927(2) 0.0480(10) Uani 1 1 d . . . . .
H1 H 0.699545 0.588474 0.311979 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6154(2) 0.7976(4) 0.1892(3) 0.0535(11) Uani 1 1 d . . . . .
H5 H 0.583041 0.807244 0.139374 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7099(2) 0.7707(5) 0.3380(3) 0.0606(12) Uani 1 1 d . . . . .
H2 H 0.741381 0.761914 0.388673 0.073 Uiso 1 1 calc R U . . .
C18 C 0.6708(2) 0.3381(4) 0.2417(3) 0.0579(11) Uani 1 1 d . . . . .
H18 H 0.696261 0.353164 0.218114 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6514(2) 0.3970(5) -0.0026(3) 0.0560(11) Uani 1 1 d . . . . .
H9 H 0.647912 0.321154 -0.027756 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5841(2) 0.3896(4) 0.2602(3) 0.0551(11) Uani 1 1 d . . . . .
H14 H 0.550451 0.439733 0.249067 0.066 Uiso 1 1 calc R U . . .
C3 C 0.6892(2) 0.8866(4) 0.3090(3) 0.0605(12) Uani 1 1 d . . . . .
H3 H 0.706708 0.956323 0.339744 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6772(2) 0.4973(5) -0.0215(3) 0.0646(13) Uani 1 1 d . . . . .
H10 H 0.691611 0.488402 -0.059021 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6427(2) 0.9003(4) 0.2349(3) 0.0627(12) Uani 1 1 d . . . . .
H4 H 0.629296 0.979506 0.215072 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5971(3) 0.2919(5) 0.3129(3) 0.0692(14) Uani 1 1 d . . . . .
H15 H 0.571988 0.275970 0.336859 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6817(2) 0.6097(5) 0.0144(3) 0.0655(13) Uani 1 1 d . . . . .
H11 H 0.699041 0.676735 0.000815 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6465(3) 0.2192(5) 0.3295(3) 0.0718(15) Uani 1 1 d . . . . .
H16 H 0.655319 0.154078 0.365256 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6831(3) 0.2411(5) 0.2942(3) 0.0747(15) Uani 1 1 d . . . . .
H17 H 0.716547 0.190323 0.305459 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5294(5) 0.7661(9) 0.2888(6) 0.062(2) Uani 0.5 1 d D U P A -1
H22 H 0.559467 0.781439 0.339649 0.074 Uiso 0.5 1 calc R U P A -1
O1 O 0.5169(5) 0.6580(6) 0.2688(5) 0.075(3) Uani 0.5 1 d D U P A -1
N1 N 0.5031(9) 0.8639(6) 0.2429(8) 0.050(3) Uani 0.5 1 d D U P A -1
C21 C 0.5202(6) 0.9902(8) 0.2717(8) 0.081(4) Uani 0.5 1 d D U P A -1
H21A H 0.487810 1.028268 0.279221 0.122 Uiso 0.5 1 calc R U P A -1
H21B H 0.527710 1.037266 0.233920 0.122 Uiso 0.5 1 calc R U P A -1
H21C H 0.556242 0.988408 0.321083 0.122 Uiso 0.5 1 calc R U P A -1
C20 C 0.4540(5) 0.8470(12) 0.1643(6) 0.078(3) Uani 0.5 1 d D U P A -1
H20A H 0.469912 0.850424 0.126286 0.117 Uiso 0.5 1 calc R U P A -1
H20B H 0.424495 0.911771 0.153382 0.117 Uiso 0.5 1 calc R U P A -1
H20C H 0.435153 0.767737 0.161070 0.117 Uiso 0.5 1 calc R U P A -1


_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 2.5619(7) . ?
I1 Cu1 2.5965(7) 5_655 ?
I2 Cu1 2.4871(7) . ?
Cu1 Cu1 2.7865(12) 5_655 ?
P1 C7 1.794(4) . ?
P1 C6 1.795(4) . ?
P1 C13 1.788(4) . ?
P1 C19 1.789(4) . ?
C7 C8 1.386(6) . ?
C7 C12 1.394(6) . ?
C6 C1 1.387(6) . ?
C6 C5 1.383(6) . ?
C13 C18 1.378(6) . ?
C13 C14 1.379(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.382(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(7) . ?
C18 H18 0.9300 . ?
C18 C17 1.378(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.359(8) . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.360(8) . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C22 O1 1.219(10) . ?
C22 N1 1.334(11) . ?
N1 C21 1.455(9) . ?
N1 C20 1.451(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
Cu1 I1 Cu1 65.39(2) . 5_655 ?
I1 Cu1 I1 114.61(2) . 5_655 ?
I1 Cu1 Cu1 57.91(2) . 5_655 ?
I1 Cu1 Cu1 56.70(2) 5_655 5_655 ?
I2 Cu1 I1 127.66(3) . . ?
I2 Cu1 I1 117.72(3) . 5_655 ?
I2 Cu1 Cu1 174.40(4) . 5_655 ?
C7 P1 C6 109.50(18) . . ?
C13 P1 C7 110.93(18) . . ?
C13 P1 C6 108.62(17) . . ?
C13 P1 C19 109.1(2) . . ?
C19 P1 C7 108.43(18) . . ?
C19 P1 C6 110.2(2) . . ?
C8 C7 P1 120.3(3) . . ?
C8 C7 C12 120.1(4) . . ?
C12 C7 P1 119.5(3) . . ?
C1 C6 P1 119.1(3) . . ?
C5 C6 P1 121.3(3) . . ?
C5 C6 C1 119.6(4) . . ?
C18 C13 P1 122.2(3) . . ?
C18 C13 C14 119.2(4) . . ?
C14 C13 P1 118.6(3) . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 H1 120.1 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0(5) . . ?
C17 C18 H18 120.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.3(5) . . ?
C16 C17 H17 119.8 . . ?
O1 C22 H22 117.7 . . ?
O1 C22 N1 124.6(10) . . ?
N1 C22 H22 117.7 . . ?
C22 N1 C21 121.1(11) . . ?
C22 N1 C20 120.7(9) . . ?
C20 N1 C21 118.1(10) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 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
P1 C7 C8 C9 175.9(3) . . . . ?
P1 C7 C12 C11 -176.5(4) . . . . ?
P1 C6 C1 C2 179.6(4) . . . . ?
P1 C6 C5 C4 -177.8(4) . . . . ?
P1 C13 C18 C17 177.5(4) . . . . ?
P1 C13 C14 C15 -177.5(4) . . . . ?
C7 P1 C6 C1 -98.3(3) . . . . ?
C7 P1 C6 C5 79.9(4) . . . . ?
C7 P1 C13 C18 26.3(4) . . . . ?
C7 P1 C13 C14 -156.8(3) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C7 C12 C11 C10 0.4(8) . . . . ?
C6 P1 C7 C8 162.8(3) . . . . ?
C6 P1 C7 C12 -21.3(4) . . . . ?
C6 P1 C13 C18 -94.1(4) . . . . ?
C6 P1 C13 C14 82.8(4) . . . . ?
C6 C1 C2 C3 -1.9(7) . . . . ?
C6 C5 C4 C3 -1.7(8) . . . . ?
C13 P1 C7 C8 43.0(4) . . . . ?
C13 P1 C7 C12 -141.2(3) . . . . ?
C13 P1 C6 C1 23.0(4) . . . . ?
C13 P1 C6 C5 -158.8(4) . . . . ?
C13 C18 C17 C16 -0.7(8) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C19 P1 C7 C8 -76.8(4) . . . . ?
C19 P1 C7 C12 99.0(4) . . . . ?
C19 P1 C6 C1 142.5(3) . . . . ?
C19 P1 C6 C5 -39.3(4) . . . . ?
C19 P1 C13 C18 145.7(4) . . . . ?
C19 P1 C13 C14 -37.3(4) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C1 C6 C5 C4 0.4(7) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C5 C6 C1 C2 1.4(7) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C18 C13 C14 C15 -0.4(7) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C14 C13 C18 C17 0.5(7) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C16 C17 C18 0.7(9) . . . . ?
O1 C22 N1 C21 179.3(16) . . . . ?
O1 C22 N1 C20 3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_me246
_database_code_depnum_ccdc_archive 'CCDC 2373790'
loop_
_audit_author_name
_audit_author_address
'Yue Guo'
;Yangzhou Universuty
China
;
_audit_update_record             
;
2024-07-26 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_audit_creation_date             2024-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu4 I6, 2(C19 H18 P)'
_chemical_formula_sum            'C38 H36 Cu4 I6 P2'
_chemical_formula_weight         1570.17
_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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   13.9610(11)
_cell_length_b                   13.9610(11)
_cell_length_c                   40.083(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6765.9(13)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.064
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.7227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            28262
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_min         2.640
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1233
_reflns_number_total             1545
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+24.4780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cu1(0.5) Cu2(0.166667) H7A(0.333333) H7B(0.333333) H7C(0.333333)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C5(H5), C4(H4), C6(H6)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
I1 I 1.05684(3) 0.20286(2) 0.54668(2) 0.05498(12) Uani 1 1 d . . . . .
P1 P 0.666667 0.333333 0.50574(4) 0.0380(4) Uani 1 3 d S T P . .
Cu1 Cu 0.90948(8) 0.03752(9) 0.51476(2) 0.0487(3) Uani 0.5 1 d . . P . .
Cu2 Cu 1.000000 0.000000 0.54096(4) 0.0476(4) Uani 0.5 3 d S T P . .
C2 C 0.6249(3) 0.1972(3) 0.52074(9) 0.0414(9) Uani 1 1 d . . . . .
C7 C 0.666667 0.333333 0.46112(16) 0.064(2) Uani 1 3 d S T P . .
H7A H 0.712263 0.304715 0.453142 0.096 Uiso 0.3333 1 calc R U P A -1
H7B H 0.695285 0.407548 0.453142 0.096 Uiso 0.3333 1 calc R U P A -1
H7C H 0.592452 0.287737 0.453141 0.096 Uiso 0.3333 1 calc R U P A -1
C3 C 0.5430(4) 0.1467(4) 0.54376(12) 0.0639(13) Uani 1 1 d . . . . .
H3 H 0.503909 0.180760 0.550851 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6801(4) 0.1440(4) 0.51009(13) 0.0729(15) Uani 1 1 d . . . . .
H1 H 0.735143 0.176774 0.493997 0.087 Uiso 1 1 calc R U . . .
C5 C 0.5738(5) -0.0052(4) 0.54668(13) 0.0751(15) Uani 1 1 d . . . . .
H5 H 0.557479 -0.072803 0.555936 0.090 Uiso 1 1 calc R U . . .
C4 C 0.5177(5) 0.0445(4) 0.55672(13) 0.0820(16) Uani 1 1 d . . . . .
H4 H 0.461591 0.010277 0.572435 0.098 Uiso 1 1 calc R U . . .
C6 C 0.6541(5) 0.0421(4) 0.52317(15) 0.0860(17) Uani 1 1 d . . . . .
H6 H 0.691431 0.006400 0.515913 0.103 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 2.5395(11) . ?
I1 Cu1 2.6359(10) 20_666 ?
I1 Cu1 2.5775(11) 3_765 ?
I1 Cu2 2.5408(4) . ?
P1 C2 1.790(4) 3_665 ?
P1 C2 1.790(4) 2_655 ?
P1 C2 1.790(4) . ?
P1 C7 1.788(7) . ?
Cu1 Cu1 1.9834(14) 21_546 ?
Cu1 Cu1 2.7568(17) 2_645 ?
Cu1 Cu1 1.9834(14) 20_666 ?
Cu1 Cu1 2.7568(17) 3_765 ?
Cu1 Cu2 1.9070(13) . ?
Cu1 Cu2 2.7427(16) 19_756 ?
C2 C3 1.360(6) . ?
C2 C1 1.379(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C1 H1 0.9300 . ?
C1 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.341(7) . ?
C5 C6 1.357(7) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu1 65.19(4) . 3_765 ?
Cu1 I1 Cu1 45.02(3) . 20_666 ?
Cu1 I1 Cu1 44.70(3) 3_765 20_666 ?
Cu1 I1 Cu2 44.09(3) . . ?
Cu2 I1 Cu1 43.74(3) . 3_765 ?
Cu2 I1 Cu1 63.96(4) . 20_666 ?
C2 P1 C2 109.31(12) . 2_655 ?
C2 P1 C2 109.31(12) . 3_665 ?
C2 P1 C2 109.32(12) 2_655 3_665 ?
C7 P1 C2 109.62(12) . 3_665 ?
C7 P1 C2 109.63(12) . . ?
C7 P1 C2 109.62(13) . 2_655 ?
I1 Cu1 I1 117.86(4) . 2_645 ?
I1 Cu1 I1 121.59(4) . 21_546 ?
I1 Cu1 I1 120.11(4) 2_645 21_546 ?
I1 Cu1 Cu1 107.97(3) 2_645 3_765 ?
I1 Cu1 Cu1 56.73(4) 2_645 2_645 ?
I1 Cu1 Cu1 109.09(3) . 2_645 ?
I1 Cu1 Cu1 108.37(3) 21_546 3_765 ?
I1 Cu1 Cu1 107.56(3) 21_546 2_645 ?
I1 Cu1 Cu1 58.07(4) . 3_765 ?
I1 Cu1 Cu2 110.04(4) . 19_756 ?
I1 Cu1 Cu2 56.34(3) 21_546 19_756 ?
I1 Cu1 Cu2 108.89(4) 2_645 19_756 ?
Cu1 Cu1 I1 70.06(4) 20_666 . ?
Cu1 Cu1 I1 148.07(4) 21_546 . ?
Cu1 Cu1 I1 69.20(4) 21_546 2_645 ?
Cu1 Cu1 I1 64.92(5) 21_546 21_546 ?
Cu1 Cu1 I1 146.73(4) 20_666 2_645 ?
Cu1 Cu1 I1 66.10(5) 20_666 21_546 ?
Cu1 Cu1 Cu1 90.000(1) 20_666 2_645 ?
Cu1 Cu1 Cu1 88.05(7) 20_666 21_546 ?
Cu1 Cu1 Cu1 90.0 21_546 3_765 ?
Cu1 Cu1 Cu1 45.97(3) 21_546 2_645 ?
Cu1 Cu1 Cu1 60.0 2_645 3_765 ?
Cu1 Cu1 Cu1 45.97(3) 20_666 3_765 ?
Cu1 Cu1 Cu2 44.05(3) 21_546 19_756 ?
Cu1 Cu1 Cu2 44.05(3) 20_666 19_756 ?
Cu2 Cu1 I1 67.10(3) . 2_645 ?
Cu2 Cu1 I1 67.99(3) . . ?
Cu2 Cu1 I1 144.27(6) . 21_546 ?
Cu2 Cu1 Cu1 89.64(4) . 20_666 ?
Cu2 Cu1 Cu1 43.71(3) . 3_765 ?
Cu2 Cu1 Cu1 43.71(3) . 2_645 ?
Cu2 Cu1 Cu1 89.64(4) . 21_546 ?
Cu2 Cu1 Cu1 59.83(2) 19_756 3_765 ?
Cu2 Cu1 Cu1 59.83(2) 19_756 2_645 ?
Cu2 Cu1 Cu2 87.95(7) . 19_756 ?
I1 Cu2 I1 119.197(11) 2_645 3_765 ?
I1 Cu2 I1 119.196(11) 2_645 . ?
I1 Cu2 I1 119.196(11) 3_765 . ?
I1 Cu2 Cu1 111.68(4) 3_765 21_546 ?
I1 Cu2 Cu1 111.68(4) . 19_756 ?
I1 Cu2 Cu1 110.82(4) 2_645 19_756 ?
I1 Cu2 Cu1 110.82(4) . 21_546 ?
I1 Cu2 Cu1 111.68(4) 2_645 20_666 ?
I1 Cu2 Cu1 59.70(3) 3_765 19_756 ?
I1 Cu2 Cu1 110.81(4) 3_765 20_666 ?
I1 Cu2 Cu1 59.71(3) . 20_666 ?
I1 Cu2 Cu1 59.70(3) 2_645 21_546 ?
Cu1 Cu2 I1 67.91(3) . . ?
Cu1 Cu2 I1 69.15(3) . 2_645 ?
Cu1 Cu2 I1 67.91(3) 3_765 3_765 ?
Cu1 Cu2 I1 151.75(8) 2_645 . ?
Cu1 Cu2 I1 69.15(3) 3_765 . ?
Cu1 Cu2 I1 67.91(3) 2_645 2_645 ?
Cu1 Cu2 I1 151.74(8) . 3_765 ?
Cu1 Cu2 I1 151.75(8) 3_765 2_645 ?
Cu1 Cu2 I1 69.15(3) 2_645 3_765 ?
Cu1 Cu2 Cu1 46.31(3) 2_645 21_546 ?
Cu1 Cu2 Cu1 92.06(7) . 19_756 ?
Cu1 Cu2 Cu1 60.34(5) 20_666 21_546 ?
Cu1 Cu2 Cu1 92.58(7) 2_645 . ?
Cu1 Cu2 Cu1 46.31(3) 3_765 20_666 ?
Cu1 Cu2 Cu1 46.31(3) . 21_546 ?
Cu1 Cu2 Cu1 46.31(3) 2_645 19_756 ?
Cu1 Cu2 Cu1 60.34(5) 20_666 19_756 ?
Cu1 Cu2 Cu1 92.06(7) 2_645 20_666 ?
Cu1 Cu2 Cu1 92.58(7) 2_645 3_765 ?
Cu1 Cu2 Cu1 92.58(7) 3_765 . ?
Cu1 Cu2 Cu1 60.34(5) 21_546 19_756 ?
Cu1 Cu2 Cu1 92.06(7) 3_765 21_546 ?
Cu1 Cu2 Cu1 46.31(3) . 20_666 ?
Cu1 Cu2 Cu1 46.32(3) 3_765 19_756 ?
C3 C2 P1 121.4(3) . . ?
C3 C2 C1 118.8(4) . . ?
C1 C2 P1 119.7(3) . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C1 H1 119.8 . . ?
C2 C1 C6 120.5(5) . . ?
C6 C1 H1 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 H6 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 C4 -175.4(4) . . . . ?
P1 C2 C1 C6 175.4(4) . . . . ?
C2 P1 C2 C3 -8.6(5) 3_665 . . . ?
C2 P1 C2 C3 111.0(3) 2_655 . . . ?
C2 P1 C2 C1 -65.7(5) 2_655 . . . ?
C2 P1 C2 C1 174.6(4) 3_665 . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
C7 P1 C2 C3 -128.8(4) . . . . ?
C7 P1 C2 C1 54.4(4) . . . . ?
C3 C2 C1 C6 -1.4(8) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
C4 C5 C6 C1 1.6(9) . . . . ?
C6 C5 C4 C3 -1.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
