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#$Date: 2024-10-06 09:28:35 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133452.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_7133452
loop_
_publ_author_name
'Liu, Xia'
'Li, Bohan'
'Jin, Jiance'
'Yang, Lin'
'Xia, Zhiguo'
'Xu, Yan'
_publ_section_title
;
 Solvent-induced structural regulation and luminescence switching of
 hybrid copper(I) halides for encryption and anti-counterfeiting
 applications.
;
_journal_issue                   68
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9034
_journal_page_last               9037
_journal_paper_doi               10.1039/d4cc03540b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C40 H40 Cu I3 P2'
_chemical_formula_weight         1026.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.1350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0870(6)
_cell_length_b                   13.1972(4)
_cell_length_c                   17.3600(6)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.060
_cell_measurement_theta_min      2.347
_cell_volume                     3925.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91796
_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         26.391
_diffrn_reflns_theta_min         2.347
_exptl_absorpt_coefficient_mu    3.024
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0285
_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)+(0.0220P)²+1.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6115
_reflns_number_total             8031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03540b2.cif
_cod_data_source_block           ck
_cod_depositor_comments
'Adding full bibliography for 7133452--7133454.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133452
_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   0.583
_shelx_estimated_absorpt_t_max   0.643
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'
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 . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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_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_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
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) . . . . ?
