#------------------------------------------------------------------------------
#$Date: 2023-01-23 11:12:08 +0200 (Mon, 23 Jan 2023) $
#$Revision: 280522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106546.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_8106546
loop_
_publ_author_name
'Wang, Ying-Feng'
'Li, Si-Fan'
'Lin, Sen'
'Cui, Yang-Zhe'
'Jin, Qiong-Hua'
_publ_section_title
;
 Crystal structure of
 (μ2-[2,2′-bis(diphenylphosphino)-1,1′-binaphthalene
 oxide-κ2 O,P])-iodido copper(I), C44H32CuIOP2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              391
_journal_page_last               393
_journal_paper_doi               10.1515/ncrs-2016-0281
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C44 H32 Cu I O P2'
_chemical_formula_weight         829.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1995(14)
_cell_length_b                   11.4175(9)
_cell_length_c                   19.1704(17)
_cell_measurement_reflns_used    5438
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      2.4745
_cell_measurement_theta_min      2.284
_cell_volume                     3648.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22876
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.6341
_exptl_absorpt_correction_T_min  0.5730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+1.9805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                5079
_reflns_number_total             9060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0281_suppl.cif
_cod_data_source_block           g
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8106546
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.22868(3) 0.03288(4) 0.37251(3) 0.04477(16) Uani 1 1 d . . .
I1 I 0.22352(3) -0.11181(3) 0.46465(2) 0.07369(16) Uani 1 1 d . . .
O1 O 0.13234(15) 0.1588(2) 0.34630(13) 0.0350(6) Uani 1 1 d . . .
P1 P 0.28420(6) 0.09138(8) 0.28707(5) 0.0288(2) Uani 1 1 d . . .
P2 P 0.14925(6) 0.26911(8) 0.38850(5) 0.0287(2) Uani 1 1 d . . .
C1 C 0.2850(2) 0.3328(3) 0.31032(18) 0.0265(7) Uani 1 1 d . . .
C2 C 0.2671(2) 0.2449(3) 0.25968(18) 0.0268(8) Uani 1 1 d . . .
C3 C 0.2366(2) 0.2748(3) 0.18632(18) 0.0327(8) Uani 1 1 d . . .
H3 H 0.2222 0.2155 0.1523 0.039 Uiso 1 1 calc R . .
C4 C 0.2279(3) 0.3884(3) 0.16478(19) 0.0363(9) Uani 1 1 d . . .
H4 H 0.2065 0.4056 0.1164 0.044 Uiso 1 1 calc R . .
C5 C 0.2506(2) 0.4804(3) 0.21411(19) 0.0330(9) Uani 1 1 d . . .
C6 C 0.2806(2) 0.4528(3) 0.28764(18) 0.0274(8) Uani 1 1 d . . .
C7 C 0.3053(2) 0.5464(3) 0.3374(2) 0.0373(9) Uani 1 1 d . . .
H7 H 0.3250 0.5301 0.3861 0.045 Uiso 1 1 calc R . .
C8 C 0.3003(3) 0.6594(4) 0.3141(2) 0.0446(10) Uani 1 1 d . . .
H8 H 0.3172 0.7198 0.3469 0.054 Uiso 1 1 calc R . .
C9 C 0.2699(3) 0.6855(4) 0.2411(2) 0.0487(11) Uani 1 1 d . . .
H9 H 0.2665 0.7630 0.2258 0.058 Uiso 1 1 calc R . .
C10 C 0.2457(3) 0.5993(3) 0.1929(2) 0.0439(10) Uani 1 1 d . . .
H10 H 0.2252 0.6183 0.1447 0.053 Uiso 1 1 calc R . .
C11 C 0.3112(2) 0.3089(3) 0.38992(17) 0.0272(8) Uani 1 1 d . . .
C12 C 0.2560(2) 0.2868(3) 0.43022(18) 0.0289(8) Uani 1 1 d . . .
C13 C 0.2832(3) 0.2679(4) 0.5046(2) 0.0417(10) Uani 1 1 d . . .
H13 H 0.2461 0.2526 0.5314 0.050 Uiso 1 1 calc R . .
C14 C 0.3623(3) 0.2716(4) 0.5381(2) 0.0505(12) Uani 1 1 d . . .
H14 H 0.3784 0.2598 0.5876 0.061 Uiso 1 1 calc R . .
C15 C 0.4203(2) 0.2927(4) 0.4996(2) 0.0440(10) Uani 1 1 d . . .
C16 C 0.3947(2) 0.3130(3) 0.42419(19) 0.0341(9) Uani 1 1 d . . .
C17 C 0.4532(2) 0.3360(4) 0.3857(2) 0.0458(11) Uani 1 1 d . . .
H17 H 0.4373 0.3506 0.3365 0.055 Uiso 1 1 calc R . .
C18 C 0.5324(3) 0.3371(5) 0.4196(3) 0.0675(15) Uani 1 1 d . . .
H18 H 0.5703 0.3515 0.3934 0.081 Uiso 1 1 calc R . .
C19 C 0.5573(3) 0.3167(6) 0.4940(3) 0.0740(16) Uani 1 1 d . . .
H19 H 0.6118 0.3173 0.5167 0.089 Uiso 1 1 calc R . .
C20 C 0.5036(3) 0.2962(5) 0.5329(3) 0.0640(14) Uani 1 1 d . . .
H20 H 0.5212 0.2843 0.5823 0.077 Uiso 1 1 calc R . .
C21 C 0.3916(3) 0.0734(4) 0.3018(2) 0.0450(10) Uani 1 1 d . . .
C22 C 0.4370(3) 0.1210(5) 0.2593(3) 0.0619(14) Uani 1 1 d . . .
H22 H 0.4123 0.1650 0.2191 0.074 Uiso 1 1 calc R . .
C23 C 0.5190(4) 0.1041(6) 0.2758(4) 0.091(2) Uani 1 1 d . . .
H23 H 0.5496 0.1343 0.2462 0.109 Uiso 1 1 calc R . .
C24 C 0.5551(4) 0.0418(8) 0.3369(5) 0.113(3) Uani 1 1 d . . .
H24 H 0.6101 0.0291 0.3474 0.135 Uiso 1 1 calc R . .
C25 C 0.5127(4) -0.0015(7) 0.3820(4) 0.105(2) Uani 1 1 d . . .
H25 H 0.5385 -0.0388 0.4246 0.126 Uiso 1 1 calc R . .
C26 C 0.4307(3) 0.0108(5) 0.3638(3) 0.0699(16) Uani 1 1 d . . .
H26 H 0.4006 -0.0227 0.3927 0.084 Uiso 1 1 calc R . .
C27 C 0.2389(3) 0.0076(3) 0.2059(2) 0.0344(9) Uani 1 1 d . . .
C28 C 0.2780(3) -0.0231(4) 0.1533(2) 0.0483(11) Uani 1 1 d . . .
H28 H 0.3298 0.0039 0.1565 0.058 Uiso 1 1 calc R . .
C29 C 0.2407(4) -0.0937(4) 0.0961(3) 0.0605(14) Uani 1 1 d . . .
H29 H 0.2674 -0.1134 0.0611 0.073 Uiso 1 1 calc R . .
C30 C 0.1662(4) -0.1337(4) 0.0909(3) 0.0640(15) Uani 1 1 d . . .
H30 H 0.1418 -0.1815 0.0525 0.077 Uiso 1 1 calc R . .
C31 C 0.1256(3) -0.1046(4) 0.1420(3) 0.0637(14) Uani 1 1 d . . .
H31 H 0.0739 -0.1323 0.1381 0.076 Uiso 1 1 calc R . .
C32 C 0.1624(3) -0.0336(4) 0.1992(2) 0.0479(11) Uani 1 1 d . . .
H32 H 0.1349 -0.0135 0.2336 0.057 Uiso 1 1 calc R . .
C33 C 0.0966(2) 0.2663(3) 0.45939(19) 0.0335(8) Uani 1 1 d . . .
C34 C 0.0879(3) 0.3602(4) 0.5017(2) 0.0522(12) Uani 1 1 d . . .
H34 H 0.1131 0.4307 0.4966 0.063 Uiso 1 1 calc R . .
C35 C 0.0424(3) 0.3513(4) 0.5513(2) 0.0540(12) Uani 1 1 d . . .
H35 H 0.0375 0.4154 0.5798 0.065 Uiso 1 1 calc R . .
C36 C 0.0051(3) 0.2506(4) 0.5589(3) 0.0583(13) Uani 1 1 d . . .
H36 H -0.0258 0.2451 0.5924 0.070 Uiso 1 1 calc R . .
C37 C 0.0124(4) 0.1572(5) 0.5178(3) 0.082(2) Uani 1 1 d . . .
H37 H -0.0142 0.0879 0.5226 0.098 Uiso 1 1 calc R . .
C38 C 0.0595(3) 0.1637(4) 0.4684(3) 0.0650(15) Uani 1 1 d . . .
H38 H 0.0657 0.0982 0.4415 0.078 Uiso 1 1 calc R . .
C39 C 0.1131(2) 0.3944(3) 0.3335(2) 0.0333(9) Uani 1 1 d . . .
C40 C 0.0650(2) 0.3746(4) 0.2650(2) 0.0426(10) Uani 1 1 d . . .
H40 H 0.0542 0.2984 0.2484 0.051 Uiso 1 1 calc R . .
C41 C 0.0333(3) 0.4679(5) 0.2217(3) 0.0596(13) Uani 1 1 d . . .
H41 H -0.0002 0.4546 0.1763 0.072 Uiso 1 1 calc R . .
C42 C 0.0510(3) 0.5804(5) 0.2454(3) 0.0618(14) Uani 1 1 d . . .
H42 H 0.0302 0.6429 0.2155 0.074 Uiso 1 1 calc R . .
C43 C 0.0987(3) 0.6015(4) 0.3121(3) 0.0524(12) Uani 1 1 d . . .
H43 H 0.1111 0.6781 0.3273 0.063 Uiso 1 1 calc R . .
C44 C 0.1289(3) 0.5085(4) 0.3578(2) 0.0416(10) Uani 1 1 d . . .
H44 H 0.1595 0.5228 0.4042 0.050 Uiso 1 1 calc R . .
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'
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'
I I -0.4742 1.8119 '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'
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
O1 Cu1 P1 94.23(7) . .
O1 Cu1 I1 117.24(7) . .
P1 Cu1 I1 148.03(4) . .
P2 O1 Cu1 113.69(15) . .
C21 P1 C27 106.17(19) . .
C21 P1 C2 103.79(19) . .
C27 P1 C2 104.58(16) . .
C21 P1 Cu1 117.65(15) . .
C27 P1 Cu1 107.66(13) . .
C2 P1 Cu1 115.89(11) . .
O1 P2 C39 111.25(17) . .
O1 P2 C33 109.05(17) . .
C39 P2 C33 106.88(17) . .
O1 P2 C12 111.92(16) . .
C39 P2 C12 109.57(17) . .
C33 P2 C12 107.98(16) . .
C2 C1 C6 119.8(3) . .
C2 C1 C11 122.8(3) . .
C6 C1 C11 117.4(3) . .
C1 C2 C3 119.2(3) . .
C1 C2 P1 120.2(3) . .
C3 C2 P1 120.6(3) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 121.2(3) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C4 C5 C6 118.6(3) . .
C4 C5 C10 122.6(3) . .
C6 C5 C10 118.8(4) . .
C5 C6 C7 118.4(3) . .
C5 C6 C1 119.7(3) . .
C7 C6 C1 121.9(3) . .
C8 C7 C6 120.5(4) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.5(4) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C5 121.3(4) . .
C9 C10 H10 119.3 . .
C5 C10 H10 119.3 . .
C12 C11 C16 120.0(3) . .
C12 C11 C1 121.5(3) . .
C16 C11 C1 118.5(3) . .
C11 C12 C13 119.4(3) . .
C11 C12 P2 122.0(3) . .
C13 C12 P2 118.5(3) . .
C14 C13 C12 121.5(4) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 121.2(4) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C20 122.6(4) . .
C14 C15 C16 118.8(4) . .
C20 C15 C16 118.6(4) . .
C17 C16 C15 118.7(4) . .
C17 C16 C11 122.2(3) . .
C15 C16 C11 119.1(3) . .
C18 C17 C16 120.8(4) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 120.3(5) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 120.8(4) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C15 120.8(4) . .
C19 C20 H20 119.6 . .
C15 C20 H20 119.6 . .
C22 C21 C26 118.6(5) . .
C22 C21 P1 124.8(4) . .
C26 C21 P1 116.5(4) . .
C21 C22 C23 120.4(6) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C24 C23 C22 119.1(6) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C25 C24 C23 122.0(6) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 118.7(7) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C25 C26 C21 121.0(6) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C32 C27 C28 118.0(4) . .
C32 C27 P1 117.2(3) . .
C28 C27 P1 124.7(3) . .
C29 C28 C27 120.6(5) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C30 C29 C28 120.4(5) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 120.5(5) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C32 119.4(5) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C27 C32 C31 121.0(5) . .
C27 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C38 C33 C34 118.3(4) . .
C38 C33 P2 116.5(3) . .
C34 C33 P2 125.1(3) . .
C33 C34 C35 120.8(4) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 120.4(4) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 119.9(4) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C36 C37 C38 120.5(5) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C33 C38 C37 120.0(4) . .
C33 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C44 119.5(4) . .
C40 C39 P2 117.7(3) . .
C44 C39 P2 122.7(3) . .
C41 C40 C39 120.0(4) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C42 C41 C40 120.1(5) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C43 C42 C41 120.7(4) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C42 C43 C44 120.1(4) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C39 C44 C43 119.5(4) . .
C39 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.158(3) .
Cu1 P1 2.1934(10) .
Cu1 I1 2.4360(6) .
O1 P2 1.486(3) .
P1 C21 1.811(5) .
P1 C27 1.829(4) .
P1 C2 1.832(3) .
P2 C39 1.795(4) .
P2 C33 1.810(4) .
P2 C12 1.824(4) .
C1 C2 1.377(5) .
C1 C6 1.434(5) .
C1 C11 1.506(5) .
C2 C3 1.417(5) .
C3 C4 1.359(5) .
C3 H3 0.9300 .
C4 C5 1.403(5) .
C4 H4 0.9300 .
C5 C6 1.412(5) .
C5 C10 1.414(5) .
C6 C7 1.425(5) .
C7 C8 1.362(6) .
C7 H7 0.9300 .
C8 C9 1.400(6) .
C8 H8 0.9300 .
C9 C10 1.343(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.387(5) .
C11 C16 1.426(5) .
C12 C13 1.403(5) .
C13 C14 1.354(6) .
C13 H13 0.9300 .
C14 C15 1.401(6) .
C14 H14 0.9300 .
C15 C20 1.417(6) .
C15 C16 1.423(5) .
C16 C17 1.411(5) .
C17 C18 1.356(6) .
C17 H17 0.9300 .
C18 C19 1.405(7) .
C18 H18 0.9300 .
C19 C20 1.343(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.372(6) .
C21 C26 1.407(6) .
C22 C23 1.381(8) .
C22 H22 0.9300 .
C23 C24 1.380(10) .
C23 H23 0.9300 .
C24 C25 1.355(10) .
C24 H24 0.9300 .
C25 C26 1.374(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C32 1.373(6) .
C27 C28 1.389(5) .
C28 C29 1.385(6) .
C28 H28 0.9300 .
C29 C30 1.340(8) .
C29 H29 0.9300 .
C30 C31 1.376(8) .
C30 H30 0.9300 .
C31 C32 1.386(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C38 1.364(6) .
C33 C34 1.375(6) .
C34 C35 1.377(6) .
C34 H34 0.9300 .
C35 C36 1.342(7) .
C35 H35 0.9300 .
C36 C37 1.350(7) .
C36 H36 0.9300 .
C37 C38 1.392(6) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.386(5) .
C39 C44 1.387(5) .
C40 C41 1.379(6) .
C40 H40 0.9300 .
C41 C42 1.371(7) .
C41 H41 0.9300 .
C42 C43 1.360(7) .
C42 H42 0.9300 .
C43 C44 1.392(6) .
C43 H43 0.9300 .
C44 H44 0.9300 .
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
P1 Cu1 O1 P2 -93.52(14) . . . .
I1 Cu1 O1 P2 92.33(15) . . . .
O1 Cu1 P1 C21 151.06(18) . . . .
I1 Cu1 P1 C21 -38.80(19) . . . .
O1 Cu1 P1 C27 -89.16(15) . . . .
I1 Cu1 P1 C27 80.98(15) . . . .
O1 Cu1 P1 C2 27.46(15) . . . .
I1 Cu1 P1 C2 -162.40(13) . . . .
Cu1 O1 P2 C39 140.37(16) . . . .
Cu1 O1 P2 C33 -101.99(18) . . . .
Cu1 O1 P2 C12 17.4(2) . . . .
C6 C1 C2 C3 -6.6(5) . . . .
C11 C1 C2 C3 174.9(3) . . . .
C6 C1 C2 P1 172.5(3) . . . .
C11 C1 C2 P1 -6.0(5) . . . .
C21 P1 C2 C1 -77.0(3) . . . .
C27 P1 C2 C1 171.9(3) . . . .
Cu1 P1 C2 C1 53.6(3) . . . .
C21 P1 C2 C3 102.1(3) . . . .
C27 P1 C2 C3 -9.0(4) . . . .
Cu1 P1 C2 C3 -127.3(3) . . . .
C1 C2 C3 C4 2.9(6) . . . .
P1 C2 C3 C4 -176.2(3) . . . .
C2 C3 C4 C5 1.5(6) . . . .
C3 C4 C5 C6 -2.0(6) . . . .
C3 C4 C5 C10 177.1(4) . . . .
C4 C5 C6 C7 178.6(4) . . . .
C10 C5 C6 C7 -0.6(6) . . . .
C4 C5 C6 C1 -1.7(6) . . . .
C10 C5 C6 C1 179.1(4) . . . .
C2 C1 C6 C5 6.1(5) . . . .
C11 C1 C6 C5 -175.3(3) . . . .
C2 C1 C6 C7 -174.2(4) . . . .
C11 C1 C6 C7 4.4(5) . . . .
C5 C6 C7 C8 -0.2(6) . . . .
C1 C6 C7 C8 -179.9(4) . . . .
C6 C7 C8 C9 0.7(7) . . . .
C7 C8 C9 C10 -0.3(7) . . . .
C8 C9 C10 C5 -0.5(7) . . . .
C4 C5 C10 C9 -178.1(4) . . . .
C6 C5 C10 C9 1.0(7) . . . .
C2 C1 C11 C12 -83.1(5) . . . .
C6 C1 C11 C12 98.3(4) . . . .
C2 C1 C11 C16 98.9(4) . . . .
C6 C1 C11 C16 -79.7(4) . . . .
C16 C11 C12 C13 -0.4(5) . . . .
C1 C11 C12 C13 -178.4(3) . . . .
C16 C11 C12 P2 -175.1(3) . . . .
C1 C11 C12 P2 6.9(5) . . . .
O1 P2 C12 C11 69.3(3) . . . .
C39 P2 C12 C11 -54.6(3) . . . .
C33 P2 C12 C11 -170.6(3) . . . .
O1 P2 C12 C13 -105.4(3) . . . .
C39 P2 C12 C13 130.7(3) . . . .
C33 P2 C12 C13 14.6(4) . . . .
C11 C12 C13 C14 0.5(6) . . . .
P2 C12 C13 C14 175.4(4) . . . .
C12 C13 C14 C15 -0.9(7) . . . .
C13 C14 C15 C20 -179.5(5) . . . .
C13 C14 C15 C16 1.3(7) . . . .
C14 C15 C16 C17 179.1(4) . . . .
C20 C15 C16 C17 -0.1(7) . . . .
C14 C15 C16 C11 -1.3(6) . . . .
C20 C15 C16 C11 179.6(4) . . . .
C12 C11 C16 C17 -179.5(4) . . . .
C1 C11 C16 C17 -1.5(6) . . . .
C12 C11 C16 C15 0.8(6) . . . .
C1 C11 C16 C15 178.9(4) . . . .
C15 C16 C17 C18 1.0(7) . . . .
C11 C16 C17 C18 -178.7(5) . . . .
C16 C17 C18 C19 -0.8(9) . . . .
C17 C18 C19 C20 -0.3(10) . . . .
C18 C19 C20 C15 1.1(10) . . . .
C14 C15 C20 C19 179.9(6) . . . .
C16 C15 C20 C19 -0.9(8) . . . .
C27 P1 C21 C22 69.9(4) . . . .
C2 P1 C21 C22 -40.1(5) . . . .
Cu1 P1 C21 C22 -169.6(4) . . . .
C27 P1 C21 C26 -113.5(4) . . . .
C2 P1 C21 C26 136.6(4) . . . .
Cu1 P1 C21 C26 7.1(4) . . . .
C26 C21 C22 C23 2.2(8) . . . .
P1 C21 C22 C23 178.8(5) . . . .
C21 C22 C23 C24 -2.0(10) . . . .
C22 C23 C24 C25 -1.3(13) . . . .
C23 C24 C25 C26 4.2(13) . . . .
C24 C25 C26 C21 -4.0(11) . . . .
C22 C21 C26 C25 0.8(9) . . . .
P1 C21 C26 C25 -176.1(5) . . . .
C21 P1 C27 C32 153.7(3) . . . .
C2 P1 C27 C32 -96.9(3) . . . .
Cu1 P1 C27 C32 26.9(3) . . . .
C21 P1 C27 C28 -22.1(4) . . . .
C2 P1 C27 C28 87.3(4) . . . .
Cu1 P1 C27 C28 -148.9(3) . . . .
C32 C27 C28 C29 -0.3(6) . . . .
P1 C27 C28 C29 175.5(3) . . . .
C27 C28 C29 C30 -0.3(7) . . . .
C28 C29 C30 C31 0.5(8) . . . .
C29 C30 C31 C32 -0.2(8) . . . .
C28 C27 C32 C31 0.6(6) . . . .
P1 C27 C32 C31 -175.5(3) . . . .
C30 C31 C32 C27 -0.3(7) . . . .
O1 P2 C33 C38 7.3(4) . . . .
C39 P2 C33 C38 127.7(4) . . . .
C12 P2 C33 C38 -114.5(4) . . . .
O1 P2 C33 C34 -169.2(4) . . . .
C39 P2 C33 C34 -48.8(4) . . . .
C12 P2 C33 C34 69.0(4) . . . .
C38 C33 C34 C35 -0.6(7) . . . .
P2 C33 C34 C35 175.9(4) . . . .
C33 C34 C35 C36 -0.6(8) . . . .
C34 C35 C36 C37 0.3(9) . . . .
C35 C36 C37 C38 1.0(10) . . . .
C34 C33 C38 C37 1.9(8) . . . .
P2 C33 C38 C37 -174.9(5) . . . .
C36 C37 C38 C33 -2.2(10) . . . .
O1 P2 C39 C40 9.6(4) . . . .
C33 P2 C39 C40 -109.3(3) . . . .
C12 P2 C39 C40 133.9(3) . . . .
O1 P2 C39 C44 -172.8(3) . . . .
C33 P2 C39 C44 68.2(4) . . . .
C12 P2 C39 C44 -48.5(4) . . . .
C44 C39 C40 C41 -0.1(6) . . . .
P2 C39 C40 C41 177.6(4) . . . .
C39 C40 C41 C42 1.8(7) . . . .
C40 C41 C42 C43 -1.2(8) . . . .
C41 C42 C43 C44 -1.2(8) . . . .
C40 C39 C44 C43 -2.3(6) . . . .
P2 C39 C44 C43 -179.8(3) . . . .
C42 C43 C44 C39 2.9(7) . . . .
