#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:06:49 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7058664
loop_
_publ_author_name
'Wei, Qiong'
'Chen, Hong-Ting'
'Liu, Li'
'Zhong, Xin-Xin'
'Wang, Lei'
'Li, Fa-Bao'
'Cong, Heng-Jiang'
'Wong, Wai-Yeung'
'Alamry, Khalid A.'
'Qin, Hai-Mei'
_publ_section_title
;
 Syntheses and photoluminescence of copper(i) halide complexes containing
 dimethylthiophene bidentate phosphine ligands
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13408
_journal_paper_doi               10.1039/C9NJ01417A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C60 H52 Cu2 I2 P4 S2, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C61.5 H55 Cl3 Cu2 I2 P4 S2'
_chemical_formula_weight         1469.28
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-16 deposited with the CCDC.    2019-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.4159(3)
_cell_length_b                   14.4159(3)
_cell_length_c                   26.7513(12)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.81
_cell_volume                     4814.6(3)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Photon-100 CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            77529
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         2.807
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT ver 8.34A; BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2193
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 2406 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         7398
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0309
_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)+(0.0405P)²+1.1224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                6214
_reflns_number_total             7398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01417a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058664--7058666.cif.'
_cod_original_formula_sum        'C61.50 H55 Cl3 Cu2 I2 P4 S2'
_cod_database_code               7058664
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.772
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Cu1 Cu 0.11347(5) 0.46623(4) 0.33014(2) 0.04867(15) Uani 1 1 d . . .
I1 I -0.00769(3) 0.43959(3) 0.25254(2) 0.05611(10) Uani 1 1 d . . .
P1 P 0.27489(10) 0.62319(10) 0.32952(4) 0.0453(3) Uani 1 1 d . . .
C1 C 0.3361(4) 0.6720(4) 0.26856(16) 0.0498(11) Uani 1 1 d . . .
C2 C 0.2854(5) 0.7067(5) 0.2353(2) 0.0726(16) Uani 1 1 d . . .
H2A H 0.223290 0.706626 0.244871 0.087 Uiso 1 1 calc R U .
C3 C 0.3276(6) 0.7412(6) 0.1882(2) 0.086(2) Uani 1 1 d . . .
H3A H 0.294082 0.765049 0.166182 0.103 Uiso 1 1 calc R U .
C4 C 0.4187(6) 0.7408(5) 0.1734(2) 0.0743(17) Uani 1 1 d . . .
H4A H 0.448024 0.766293 0.141937 0.089 Uiso 1 1 calc R U .
C5 C 0.4651(5) 0.7029(5) 0.20486(19) 0.0715(16) Uani 1 1 d . . .
H5A H 0.524348 0.698874 0.194091 0.086 Uiso 1 1 calc R U .
C6 C 0.4268(5) 0.6700(4) 0.25259(17) 0.0596(13) Uani 1 1 d . . .
H6A H 0.461578 0.646470 0.274057 0.072 Uiso 1 1 calc R U .
C7 C 0.2955(4) 0.7409(4) 0.36430(17) 0.0499(11) Uani 1 1 d . . .
C8 C 0.3273(5) 0.8394(5) 0.3436(2) 0.0700(15) Uani 1 1 d . . .
H8A H 0.341596 0.849557 0.309486 0.084 Uiso 1 1 calc R U .
C9 C 0.3385(6) 0.9234(5) 0.3724(3) 0.089(2) Uani 1 1 d . . .
H9A H 0.362267 0.990248 0.357923 0.107 Uiso 1 1 calc R U .
C10 C 0.3145(6) 0.9087(6) 0.4223(3) 0.095(2) Uani 1 1 d . . .
H10A H 0.318936 0.964602 0.441426 0.114 Uiso 1 1 calc R U .
C11 C 0.2840(5) 0.8111(6) 0.4442(2) 0.0819(18) Uani 1 1 d . . .
H11A H 0.271711 0.802095 0.478412 0.098 Uiso 1 1 calc R U .
C12 C 0.2717(5) 0.7273(5) 0.41513(19) 0.0621(13) Uani 1 1 d . . .
H12A H 0.247100 0.660393 0.429623 0.075 Uiso 1 1 calc R U .
P2 P 0.20520(10) 0.37511(10) 0.33312(4) 0.0471(3) Uani 1 1 d . . .
C13 C 0.2539(4) 0.3591(4) 0.27267(18) 0.0542(12) Uani 1 1 d . . .
C14 C 0.1778(5) 0.3039(5) 0.2360(2) 0.0734(16) Uani 1 1 d . . .
H14A H 0.105291 0.275233 0.242993 0.088 Uiso 1 1 calc R U .
C15 C 0.2108(7) 0.2917(6) 0.1888(2) 0.090(2) Uani 1 1 d . . .
H15A H 0.159688 0.251092 0.164869 0.108 Uiso 1 1 calc R U .
C16 C 0.3166(7) 0.3382(6) 0.1770(2) 0.085(2) Uani 1 1 d . . .
H16A H 0.337705 0.332212 0.144867 0.103 Uiso 1 1 calc R U .
C17 C 0.3903(6) 0.3931(5) 0.2125(2) 0.0775(17) Uani 1 1 d . . .
H17A H 0.462642 0.424182 0.204719 0.093 Uiso 1 1 calc R U .
C18 C 0.3599(5) 0.4043(5) 0.26066(19) 0.0612(13) Uani 1 1 d . . .
H18A H 0.411946 0.442549 0.284640 0.073 Uiso 1 1 calc R U .
C19 C 0.1595(5) 0.2472(5) 0.3645(2) 0.0695(16) Uani 1 1 d . . .
C20 C 0.1206(6) 0.2383(7) 0.4121(3) 0.102(3) Uani 1 1 d . . .
H20A H 0.121070 0.296248 0.427710 0.123 Uiso 1 1 calc R U .
C21 C 0.0798(10) 0.1390(12) 0.4369(5) 0.165(6) Uani 1 1 d . . .
H21A H 0.049289 0.129306 0.468509 0.199 Uiso 1 1 calc R U .
C22 C 0.0857(10) 0.0560(9) 0.4138(5) 0.153(5) Uani 1 1 d . . .
H22A H 0.063057 -0.007937 0.430874 0.183 Uiso 1 1 calc R U .
C23 C 0.1227(9) 0.0664(7) 0.3682(4) 0.141(4) Uani 1 1 d . . .
H23A H 0.123025 0.008826 0.352677 0.169 Uiso 1 1 calc R U .
C24 C 0.1615(7) 0.1630(5) 0.3429(3) 0.100(2) Uani 1 1 d . . .
H24A H 0.189084 0.170087 0.310835 0.120 Uiso 1 1 calc R U .
C25 C 0.3621(4) 0.5827(4) 0.36047(15) 0.0459(10) Uani 1 1 d . . .
C26 C 0.4595(4) 0.6478(4) 0.38215(16) 0.0535(11) Uani 1 1 d . . .
C27 C 0.5270(5) 0.7667(5) 0.3828(2) 0.0757(17) Uani 1 1 d . . .
H27A H 0.591221 0.787104 0.401489 0.113 Uiso 1 1 calc R U .
H27B H 0.545293 0.792814 0.349183 0.113 Uiso 1 1 calc R U .
H27C H 0.487860 0.796873 0.398211 0.113 Uiso 1 1 calc R U .
S1 S 0.50549(11) 0.57197(12) 0.41034(5) 0.0629(3) Uani 1 1 d . . .
C28 C 0.3982(4) 0.4531(4) 0.39176(18) 0.0556(12) Uani 1 1 d . . .
C29 C 0.3959(6) 0.3522(6) 0.4064(3) 0.0853(19) Uani 1 1 d . . .
H29A H 0.459338 0.369294 0.425101 0.128 Uiso 1 1 calc R U .
H29B H 0.333859 0.309510 0.426650 0.128 Uiso 1 1 calc R U .
H29C H 0.393048 0.312921 0.376930 0.128 Uiso 1 1 calc R U .
C30 C 0.3268(4) 0.4706(4) 0.36513(15) 0.0466(11) Uani 1 1 d . . .
C31 C 0.000000 0.6933(12) 0.333333 0.155(6) Uani 1 2 d S T P
H31A H 0.053830 0.679660 0.347710 0.186 Uiso 1 1 d . U .
Cl1 Cl 0.0571(4) 0.7823(3) 0.28732(13) 0.1873(16) Uani 1 1 d . . .
Cl2 Cl 0.7943(13) 0.8143(12) 0.4534(5) 0.312(7) Uiso 0.5 1 d D . P
C32 C 0.728(3) 0.728(3) 0.500000 0.30(3) Uiso 0.5 2 d DS . P
H32A H 0.717230 0.655970 0.492970 0.365 Uiso 0.5 1 d . U P
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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'
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
P2 Cu1 P1 88.51(5) . .
P2 Cu1 I1 118.65(4) . .
P1 Cu1 I1 114.36(4) . .
P2 Cu1 I1 112.31(4) . 6
P1 Cu1 I1 110.79(4) . 6
I1 Cu1 I1 110.49(2) . 6
P2 Cu1 Cu1 119.89(4) . 6
P1 Cu1 Cu1 151.25(3) . 6
I1 Cu1 Cu1 58.02(2) . 6
I1 Cu1 Cu1 56.76(2) 6 6
Cu1 I1 Cu1 65.22(2) . 6
C1 P1 C7 106.0(2) . .
C1 P1 C25 104.6(2) . .
C7 P1 C25 104.4(2) . .
C1 P1 Cu1 116.37(16) . .
C7 P1 Cu1 121.76(16) . .
C25 P1 Cu1 101.65(16) . .
C6 C1 C2 118.7(5) . .
C6 C1 P1 123.1(4) . .
C2 C1 P1 118.1(4) . .
C3 C2 C1 119.7(6) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C4 C3 C2 120.8(6) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C5 C4 C3 119.3(5) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
C4 C5 C6 121.6(6) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 119.8(5) . .
C5 C6 H6A 120.1 . .
C1 C6 H6A 120.1 . .
C8 C7 C12 118.2(5) . .
C8 C7 P1 124.8(4) . .
C12 C7 P1 116.9(4) . .
C7 C8 C9 121.1(6) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C10 C9 C8 120.0(6) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.0(6) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.6(6) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C7 121.0(5) . .
C11 C12 H12A 119.5 . .
C7 C12 H12A 119.5 . .
C30 P2 C19 105.9(2) . .
C30 P2 C13 103.1(2) . .
C19 P2 C13 104.3(3) . .
C30 P2 Cu1 101.44(16) . .
C19 P2 Cu1 125.25(19) . .
C13 P2 Cu1 114.35(16) . .
C18 C13 C14 118.9(5) . .
C18 C13 P2 123.9(4) . .
C14 C13 P2 117.0(4) . .
C13 C14 C15 119.4(6) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C16 C15 C14 121.2(6) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C17 C16 C15 119.1(6) . .
C17 C16 H16A 120.5 . .
C15 C16 H16A 120.5 . .
C16 C17 C18 121.2(7) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C13 C18 C17 120.2(6) . .
C13 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
C24 C19 C20 120.1(6) . .
C24 C19 P2 123.4(5) . .
C20 C19 P2 116.5(5) . .
C19 C20 C21 118.3(9) . .
C19 C20 H20A 120.8 . .
C21 C20 H20A 120.8 . .
C22 C21 C20 119.4(10) . .
C22 C21 H21A 120.3 . .
C20 C21 H21A 120.3 . .
C23 C22 C21 121.0(9) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C22 C23 C24 120.3(11) . .
C22 C23 H23A 119.9 . .
C24 C23 H23A 119.9 . .
C19 C24 C23 120.8(9) . .
C19 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C26 C25 C30 113.5(4) . .
C26 C25 P1 127.4(4) . .
C30 C25 P1 119.1(3) . .
C25 C26 C27 130.5(5) . .
C25 C26 S1 110.0(4) . .
C27 C26 S1 119.5(4) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 S1 C26 93.8(2) . .
C30 C28 C29 131.4(5) . .
C30 C28 S1 110.6(4) . .
C29 C28 S1 118.0(4) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 C25 112.0(4) . .
C28 C30 P2 129.4(4) . .
C25 C30 P2 118.4(3) . .
Cl1 C31 Cl1 117.0(10) 6 .
Cl1 C31 H31A 108.6 6 .
Cl1 C31 H31A 108.1 . .
Cl1 C31 H31A 108.12(17) 6 6
Cl1 C31 H31A 108.57(16) . 6
H31A C31 H31A 105.9 . 6
Cl2 C32 Cl2 99(2) . 4_556
Cl2 C32 H32A 111.8 . .
Cl2 C32 H32A 115.0 4_556 .
Cl2 C32 H32A 115.0(8) . 4_556
Cl2 C32 H32A 111.8(8) 4_556 4_556
H32A C32 H32A 105.1 . 4_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P2 2.2842(13) .
Cu1 P1 2.2957(14) .
Cu1 I1 2.6148(6) .
Cu1 I1 2.6516(6) 6
Cu1 Cu1 2.8382(11) 6
P1 C1 1.820(5) .
P1 C7 1.825(5) .
P1 C25 1.827(5) .
C1 C6 1.391(7) .
C1 C2 1.392(7) .
C2 C3 1.381(8) .
C2 H2A 0.9300 .
C3 C4 1.374(10) .
C3 H3A 0.9300 .
C4 C5 1.350(9) .
C4 H4A 0.9300 .
C5 C6 1.378(7) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.372(7) .
C7 C12 1.392(7) .
C8 C9 1.375(8) .
C8 H8A 0.9300 .
C9 C10 1.369(10) .
C9 H9A 0.9300 .
C10 C11 1.377(10) .
C10 H10A 0.9300 .
C11 C12 1.371(8) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
P2 C30 1.813(5) .
P2 C19 1.823(5) .
P2 C13 1.823(5) .
C13 C18 1.366(8) .
C13 C14 1.388(7) .
C14 C15 1.393(9) .
C14 H14A 0.9300 .
C15 C16 1.361(10) .
C15 H15A 0.9300 .
C16 C17 1.347(10) .
C16 H16A 0.9300 .
C17 C18 1.396(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C24 1.357(9) .
C19 C20 1.373(9) .
C20 C21 1.412(13) .
C20 H20A 0.9300 .
C21 C22 1.387(18) .
C21 H21A 0.9300 .
C22 C23 1.309(15) .
C22 H22A 0.9300 .
C23 C24 1.390(11) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.368(7) .
C25 C30 1.437(7) .
C26 C27 1.489(8) .
C26 S1 1.711(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
S1 C28 1.710(6) .
C28 C30 1.374(7) .
C28 C29 1.490(8) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C31 Cl1 1.668(9) 6
C31 Cl1 1.669(9) .
C31 H31A 0.9702 .
C31 H31A 0.970(10) 6
Cl2 C32 1.68(2) .
C32 H32A 0.9921 .
C32 H32A 0.99(3) 4_556
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
C12 H12A I1 0.93 3.30 3.927(6) 126.3 6 yes
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
C7 P1 C1 C6 112.6(4)
C25 P1 C1 C6 2.6(5)
Cu1 P1 C1 C6 -108.6(4)
C7 P1 C1 C2 -71.6(5)
C25 P1 C1 C2 178.4(4)
Cu1 P1 C1 C2 67.2(5)
C6 C1 C2 C3 -2.0(8)
P1 C1 C2 C3 -178.0(5)
C1 C2 C3 C4 0.7(10)
C2 C3 C4 C5 2.1(10)
C3 C4 C5 C6 -3.6(9)
C4 C5 C6 C1 2.2(9)
C2 C1 C6 C5 0.6(8)
P1 C1 C6 C5 176.4(4)
C1 P1 C7 C8 13.9(5)
C25 P1 C7 C8 124.0(5)
Cu1 P1 C7 C8 -122.2(4)
C1 P1 C7 C12 -169.5(4)
C25 P1 C7 C12 -59.4(4)
Cu1 P1 C7 C12 54.4(5)
C12 C7 C8 C9 1.8(9)
P1 C7 C8 C9 178.4(5)
C7 C8 C9 C10 -2.0(11)
C8 C9 C10 C11 2.9(12)
C9 C10 C11 C12 -3.8(11)
C10 C11 C12 C7 3.7(10)
C8 C7 C12 C11 -2.7(9)
P1 C7 C12 C11 -179.5(5)
C30 P2 C13 C18 5.7(5)
C19 P2 C13 C18 -104.8(5)
Cu1 P2 C13 C18 114.9(4)
C30 P2 C13 C14 -169.5(4)
C19 P2 C13 C14 80.0(5)
Cu1 P2 C13 C14 -60.3(5)
C18 C13 C14 C15 2.9(9)
P2 C13 C14 C15 178.4(5)
C13 C14 C15 C16 -3.8(10)
C14 C15 C16 C17 2.8(11)
C15 C16 C17 C18 -0.9(10)
C14 C13 C18 C17 -1.0(8)
P2 C13 C18 C17 -176.2(4)
C16 C17 C18 C13 0.1(9)
C30 P2 C19 C24 -110.7(6)
C13 P2 C19 C24 -2.3(7)
Cu1 P2 C19 C24 132.3(6)
C30 P2 C19 C20 70.0(5)
C13 P2 C19 C20 178.4(5)
Cu1 P2 C19 C20 -47.0(6)
C24 C19 C20 C21 -2.2(12)
P2 C19 C20 C21 177.2(7)
C19 C20 C21 C22 3.6(16)
C20 C21 C22 C23 -4(2)
C21 C22 C23 C24 2.9(19)
C20 C19 C24 C23 1.1(13)
P2 C19 C24 C23 -178.2(7)
C22 C23 C24 C19 -1.5(16)
C1 P1 C25 C26 77.1(4)
C7 P1 C25 C26 -34.0(5)
Cu1 P1 C25 C26 -161.4(4)
C1 P1 C25 C30 -105.1(4)
C7 P1 C25 C30 143.8(3)
Cu1 P1 C25 C30 16.3(3)
C30 C25 C26 C27 175.4(5)
P1 C25 C26 C27 -6.7(8)
C30 C25 C26 S1 -2.4(5)
P1 C25 C26 S1 175.4(3)
C25 C26 S1 C28 2.0(4)
C27 C26 S1 C28 -176.1(4)
C26 S1 C28 C30 -1.1(4)
C26 S1 C28 C29 179.4(5)
C29 C28 C30 C25 179.4(6)
S1 C28 C30 C25 0.0(5)
C29 C28 C30 P2 -5.4(9)
S1 C28 C30 P2 175.3(3)
C26 C25 C30 C28 1.6(6)
P1 C25 C30 C28 -176.4(3)
C26 C25 C30 P2 -174.2(3)
P1 C25 C30 P2 7.7(5)
C19 P2 C30 C28 25.3(5)
C13 P2 C30 C28 -84.0(5)
Cu1 P2 C30 C28 157.4(4)
C19 P2 C30 C25 -159.7(4)
C13 P2 C30 C25 91.0(4)
Cu1 P2 C30 C25 -27.6(3)
