#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102095.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_4102095
loop_
_publ_author_name
'Jinkun Huang'
'Johann Chan'
'Ying Chen'
'Christopher J. Borths'
'Kyle D. Baucom'
'Robert D. Larsen'
'Margaret M. Faul'
_publ_section_title
;
 A Highly Efficient Palladium/Copper Cocatalytic System for Direct
 Arylation of Heteroarenes: An Unexpected Effect of Cu(Xantphos)I
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3674
_journal_page_last               3675
_journal_paper_doi               10.1021/ja100354j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C39 H32 Cu I O P2'
_chemical_formula_weight         769.03
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.965(4)
_cell_angle_beta                 103.246(5)
_cell_angle_gamma                117.219(4)
_cell_formula_units_Z            1
_cell_length_a                   9.795(3)
_cell_length_b                   10.039(3)
_cell_length_c                   10.579(3)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.41
_cell_volume                     817.4(4)
_computing_cell_refinement       'APEX2 (BRUKER, V2.1-0, 2006)'
_computing_data_collection       'COSMO (BRUKER, V5.007, 2006)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 2000, V6.14)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, v6.12, 2001,)'
_computing_structure_refinement  'BRUKER, SHELXL-01, V6.14)'
_computing_structure_solution    'BRUKER, SHELXS-90, V6.14)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4029
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.7221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(15)
_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     399
_refine_ls_number_reflns         3800
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0296
_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)+(0.0441P)²+0.4756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3686
_reflns_number_total             3800
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja100354j_si_002.cif
_cod_data_source_block           amg1407t
_cod_database_code               4102095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 0.35745(7) 0.38235(6) 0.89005(6) 0.01871(16) Uani 1 1 d . . .
I1 I 0.22291(3) 0.10064(3) 0.88751(3) 0.03860(14) Uani 1 1 d . . .
P1 P 0.26670(15) 0.39842(15) 0.68250(14) 0.0185(3) Uani 1 1 d . . .
P2 P 0.47849(15) 0.60718(15) 1.09575(14) 0.0174(3) Uani 1 1 d . . .
O1 O 0.1839(4) 0.5430(4) 0.8989(4) 0.0206(8) Uani 1 1 d . . .
C1 C 0.0387(6) 0.4322(6) 0.7751(6) 0.0202(11) Uani 1 1 d . . .
C2 C 0.0572(6) 0.3575(6) 0.6569(5) 0.0189(11) Uani 1 1 d . . .
C3 C -0.0866(6) 0.2470(6) 0.5303(6) 0.0225(11) Uani 1 1 d . . .
H3 H -0.0794 0.1919 0.4469 0.027 Uiso 1 1 calc R . .
C4 C -0.2403(6) 0.2184(6) 0.5273(6) 0.0270(13) Uani 1 1 d . . .
H4 H -0.3381 0.1437 0.4409 0.032 Uiso 1 1 calc R . .
C5 C -0.2535(7) 0.2966(7) 0.6475(6) 0.0246(13) Uani 1 1 d . . .
H5 H -0.3603 0.2741 0.6427 0.030 Uiso 1 1 calc R . .
C6 C -0.1131(6) 0.4075(6) 0.7754(6) 0.0198(11) Uani 1 1 d . . .
C7 C -0.1126(6) 0.5100(7) 0.9102(6) 0.0223(11) Uani 1 1 d . . .
C8 C 0.0220(6) 0.5388(6) 1.0403(6) 0.0192(12) Uani 1 1 d . . .
C9 C 0.0167(7) 0.5597(6) 1.1728(6) 0.0247(12) Uani 1 1 d . . .
H9 H -0.0805 0.5480 1.1855 0.030 Uiso 1 1 calc R . .
C10 C 0.1512(7) 0.5976(6) 1.2881(6) 0.0263(12) Uani 1 1 d . . .
H10 H 0.1448 0.6114 1.3784 0.032 Uiso 1 1 calc R . .
C11 C 0.2949(6) 0.6155(6) 1.2725(6) 0.0236(12) Uani 1 1 d . . .
H11 H 0.3864 0.6418 1.3519 0.028 Uiso 1 1 calc R . .
C12 C 0.3043(6) 0.5945(6) 1.1384(5) 0.0189(11) Uani 1 1 d . . .
C13 C 0.1666(6) 0.5569(6) 1.0269(6) 0.0183(11) Uani 1 1 d . . .
C14 C -0.2846(7) 0.4305(8) 0.9161(7) 0.0357(15) Uani 1 1 d . . .
H14A H -0.3659 0.4200 0.8338 0.054 Uiso 1 1 calc R . .
H14B H -0.2780 0.4996 1.0048 0.054 Uiso 1 1 calc R . .
H14C H -0.3205 0.3209 0.9134 0.054 Uiso 1 1 calc R . .
C15 C -0.0562(7) 0.6829(7) 0.9086(7) 0.0303(14) Uani 1 1 d . . .
H15A H 0.0530 0.7316 0.9022 0.045 Uiso 1 1 calc R . .
H15B H -0.0470 0.7556 0.9967 0.045 Uiso 1 1 calc R . .
H15C H -0.1394 0.6695 0.8259 0.045 Uiso 1 1 calc R . .
C16 C 0.3782(7) 0.5949(6) 0.6735(6) 0.0217(12) Uani 1 1 d . . .
C17 C 0.3355(8) 0.7124(7) 0.7016(6) 0.0327(14) Uani 1 1 d . . .
H17 H 0.2374 0.6859 0.7191 0.039 Uiso 1 1 calc R . .
C18 C 0.4329(9) 0.8631(8) 0.7041(8) 0.0407(16) Uani 1 1 d . . .
H18 H 0.4013 0.9403 0.7225 0.049 Uiso 1 1 calc R . .
C19 C 0.5788(9) 0.9062(8) 0.6800(8) 0.0449(18) Uani 1 1 d . . .
H19 H 0.6460 1.0121 0.6822 0.054 Uiso 1 1 calc R . .
C20 C 0.6253(8) 0.7935(8) 0.6528(7) 0.0389(15) Uani 1 1 d . . .
H20 H 0.7243 0.8218 0.6364 0.047 Uiso 1 1 calc R . .
C21 C 0.5262(7) 0.6404(7) 0.6497(7) 0.0324(14) Uani 1 1 d . . .
H21 H 0.5583 0.5636 0.6310 0.039 Uiso 1 1 calc R . .
C22 C 0.2444(6) 0.2553(6) 0.5194(6) 0.0219(12) Uani 1 1 d . . .
C23 C 0.2049(7) 0.2665(8) 0.3892(6) 0.0334(14) Uani 1 1 d . . .
H23 H 0.1792 0.3451 0.3808 0.040 Uiso 1 1 calc R . .
C24 C 0.2029(8) 0.1653(9) 0.2736(7) 0.0439(17) Uani 1 1 d . . .
H24 H 0.1750 0.1740 0.1853 0.053 Uiso 1 1 calc R . .
C25 C 0.2400(8) 0.0528(9) 0.2824(7) 0.047(2) Uani 1 1 d . . .
H25 H 0.2394 -0.0160 0.2011 0.056 Uiso 1 1 calc R . .
C26 C 0.2787(7) 0.0386(7) 0.4101(8) 0.0412(19) Uani 1 1 d . . .
H26 H 0.3040 -0.0407 0.4170 0.049 Uiso 1 1 calc R . .
C27 C 0.2806(6) 0.1408(7) 0.5286(6) 0.0281(13) Uani 1 1 d . . .
H27 H 0.3073 0.1311 0.6166 0.034 Uiso 1 1 calc R . .
C28 C 0.6228(6) 0.6270(6) 1.2538(6) 0.0220(12) Uani 1 1 d . . .
C29 C 0.7759(7) 0.7720(8) 1.3466(7) 0.0354(15) Uani 1 1 d . . .
H29 H 0.8076 0.8703 1.3334 0.043 Uiso 1 1 calc R . .
C30 C 0.8839(9) 0.7727(11) 1.4604(8) 0.052(2) Uani 1 1 d . . .
H30 H 0.9871 0.8730 1.5256 0.063 Uiso 1 1 calc R . .
C31 C 0.8440(9) 0.6349(10) 1.4784(7) 0.0449(19) Uani 1 1 d . . .
H31 H 0.9207 0.6366 1.5534 0.054 Uiso 1 1 calc R . .
C32 C 0.6893(10) 0.4881(9) 1.3871(7) 0.0506(19) Uani 1 1 d . . .
H32 H 0.6572 0.3910 1.4027 0.061 Uiso 1 1 calc R . .
C33 C 0.5843(8) 0.4862(8) 1.2740(7) 0.0379(16) Uani 1 1 d . . .
H33 H 0.4825 0.3848 1.2081 0.046 Uiso 1 1 calc R . .
C34 C 0.5828(7) 0.8070(6) 1.0903(6) 0.0238(12) Uani 1 1 d . . .
C35 C 0.7014(7) 0.8427(8) 1.0329(7) 0.0362(15) Uani 1 1 d . . .
H35 H 0.7235 0.7613 0.9960 0.043 Uiso 1 1 calc R . .
C36 C 0.7878(8) 0.9915(8) 1.0278(8) 0.0458(18) Uani 1 1 d . . .
H36 H 0.8701 1.0136 0.9890 0.055 Uiso 1 1 calc R . .
C37 C 0.7548(10) 1.1104(9) 1.0795(8) 0.050(2) Uani 1 1 d . . .
H37 H 0.8158 1.2154 1.0785 0.060 Uiso 1 1 calc R . .
C38 C 0.6330(10) 1.0740(8) 1.1323(8) 0.052(2) Uani 1 1 d . . .
H38 H 0.6066 1.1532 1.1638 0.062 Uiso 1 1 calc R . .
C39 C 0.5498(8) 0.9284(7) 1.1403(7) 0.0379(16) Uani 1 1 d . . .
H39 H 0.4685 0.9077 1.1801 0.046 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'
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
_geom_angle_publ_flag
P1 Cu1 P2 118.41(6) . . ?
P1 Cu1 I1 116.92(4) . . ?
P2 Cu1 I1 120.25(5) . . ?
C16 P1 C22 102.6(3) . . ?
C16 P1 C2 104.3(2) . . ?
C22 P1 C2 107.2(2) . . ?
C16 P1 Cu1 118.34(18) . . ?
C22 P1 Cu1 118.74(18) . . ?
C2 P1 Cu1 104.41(18) . . ?
C34 P2 C28 105.4(2) . . ?
C34 P2 C12 103.4(2) . . ?
C28 P2 C12 105.8(3) . . ?
C34 P2 Cu1 117.5(2) . . ?
C28 P2 Cu1 118.41(17) . . ?
C12 P2 Cu1 104.69(16) . . ?
C13 O1 C1 116.5(4) . . ?
C2 C1 O1 116.5(4) . . ?
C2 C1 C6 124.3(5) . . ?
O1 C1 C6 119.2(5) . . ?
C1 C2 C3 117.7(5) . . ?
C1 C2 P1 117.2(4) . . ?
C3 C2 P1 124.9(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C7 124.9(5) . . ?
C1 C6 C7 118.6(4) . . ?
C6 C7 C14 112.3(4) . . ?
C6 C7 C8 108.6(4) . . ?
C14 C7 C8 112.0(5) . . ?
C6 C7 C15 106.6(5) . . ?
C14 C7 C15 110.1(4) . . ?
C8 C7 C15 106.9(4) . . ?
C9 C8 C13 117.4(5) . . ?
C9 C8 C7 125.2(5) . . ?
C13 C8 C7 117.2(5) . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 117.3(5) . . ?
C13 C12 P2 116.5(4) . . ?
C11 C12 P2 126.2(4) . . ?
O1 C13 C8 120.9(4) . . ?
O1 C13 C12 115.2(4) . . ?
C8 C13 C12 123.9(5) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.5(6) . . ?
C17 C16 P1 124.0(5) . . ?
C21 C16 P1 118.2(4) . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.4(6) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C16 121.6(6) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
C27 C22 C23 118.6(5) . . ?
C27 C22 P1 118.5(4) . . ?
C23 C22 P1 122.7(4) . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.5(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 120.5(6) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C33 C28 C29 118.2(5) . . ?
C33 C28 P2 117.7(4) . . ?
C29 C28 P2 123.7(5) . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 121.1(7) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 119.0(7) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C28 121.8(6) . . ?
C32 C33 H33 119.1 . . ?
C28 C33 H33 119.1 . . ?
C35 C34 C39 117.6(6) . . ?
C35 C34 P2 118.3(4) . . ?
C39 C34 P2 124.1(5) . . ?
C36 C35 C34 121.8(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 119.6(8) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.0(7) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 121.5(7) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C34 120.4(7) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
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
Cu1 P1 2.2487(16) . ?
Cu1 P2 2.2513(14) . ?
Cu1 I1 2.5040(10) . ?
P1 C16 1.807(6) . ?
P1 C22 1.830(5) . ?
P1 C2 1.836(5) . ?
P2 C34 1.812(6) . ?
P2 C28 1.822(5) . ?
P2 C12 1.820(5) . ?
O1 C13 1.382(7) . ?
O1 C1 1.386(6) . ?
C1 C2 1.379(8) . ?
C1 C6 1.392(7) . ?
C2 C3 1.396(7) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.525(8) . ?
C7 C14 1.525(8) . ?
C7 C8 1.526(7) . ?
C7 C15 1.569(8) . ?
C8 C9 1.379(9) . ?
C8 C13 1.388(7) . ?
C9 C10 1.391(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(8) . ?
C16 C21 1.413(8) . ?
C17 C18 1.360(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.368(8) . ?
C22 C23 1.391(9) . ?
C23 C24 1.362(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.353(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.376(9) . ?
C28 C29 1.386(8) . ?
C29 C30 1.405(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.333(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.378(9) . ?
C34 C39 1.405(8) . ?
C35 C36 1.363(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.346(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
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
P2 Cu1 P1 C16 31.3(2) . . . . ?
I1 Cu1 P1 C16 -172.2(2) . . . . ?
P2 Cu1 P1 C22 156.7(2) . . . . ?
I1 Cu1 P1 C22 -46.8(2) . . . . ?
P2 Cu1 P1 C2 -84.01(17) . . . . ?
I1 Cu1 P1 C2 72.50(17) . . . . ?
P1 Cu1 P2 C34 -27.5(2) . . . . ?
I1 Cu1 P2 C34 176.8(2) . . . . ?
P1 Cu1 P2 C28 -156.0(2) . . . . ?
I1 Cu1 P2 C28 48.3(2) . . . . ?
P1 Cu1 P2 C12 86.45(19) . . . . ?
I1 Cu1 P2 C12 -69.25(18) . . . . ?
C13 O1 C1 C2 -149.5(4) . . . . ?
C13 O1 C1 C6 32.8(6) . . . . ?
O1 C1 C2 C3 -179.2(5) . . . . ?
C6 C1 C2 C3 -1.6(8) . . . . ?
O1 C1 C2 P1 5.7(6) . . . . ?
C6 C1 C2 P1 -176.7(4) . . . . ?
C16 P1 C2 C1 -82.1(4) . . . . ?
C22 P1 C2 C1 169.6(4) . . . . ?
Cu1 P1 C2 C1 42.8(4) . . . . ?
C16 P1 C2 C3 103.2(5) . . . . ?
C22 P1 C2 C3 -5.1(6) . . . . ?
Cu1 P1 C2 C3 -131.9(4) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
P1 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.5(9) . . . . ?
C4 C5 C6 C1 -1.0(8) . . . . ?
C4 C5 C6 C7 174.9(5) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
O1 C1 C6 C5 179.2(5) . . . . ?
C2 C1 C6 C7 -174.5(5) . . . . ?
O1 C1 C6 C7 3.0(7) . . . . ?
C5 C6 C7 C14 24.9(8) . . . . ?
C1 C6 C7 C14 -159.2(5) . . . . ?
C5 C6 C7 C8 149.3(5) . . . . ?
C1 C6 C7 C8 -34.9(7) . . . . ?
C5 C6 C7 C15 -95.8(6) . . . . ?
C1 C6 C7 C15 80.1(6) . . . . ?
C6 C7 C8 C9 -150.5(5) . . . . ?
C14 C7 C8 C9 -25.9(7) . . . . ?
C15 C7 C8 C9 94.8(6) . . . . ?
C6 C7 C8 C13 34.3(6) . . . . ?
C14 C7 C8 C13 158.8(5) . . . . ?
C15 C7 C8 C13 -80.4(6) . . . . ?
C13 C8 C9 C10 0.1(8) . . . . ?
C7 C8 C9 C10 -175.1(5) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C10 C11 C12 P2 -178.2(4) . . . . ?
C34 P2 C12 C13 77.6(4) . . . . ?
C28 P2 C12 C13 -171.8(4) . . . . ?
Cu1 P2 C12 C13 -46.0(4) . . . . ?
C34 P2 C12 C11 -104.0(5) . . . . ?
C28 P2 C12 C11 6.6(5) . . . . ?
Cu1 P2 C12 C11 132.5(4) . . . . ?
C1 O1 C13 C8 -33.4(6) . . . . ?
C1 O1 C13 C12 148.5(4) . . . . ?
C9 C8 C13 O1 -178.0(4) . . . . ?
C7 C8 C13 O1 -2.4(7) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
C7 C8 C13 C12 175.6(4) . . . . ?
C11 C12 C13 O1 177.9(4) . . . . ?
P2 C12 C13 O1 -3.5(5) . . . . ?
C11 C12 C13 C8 -0.1(7) . . . . ?
P2 C12 C13 C8 178.4(4) . . . . ?
C22 P1 C16 C17 135.0(5) . . . . ?
C2 P1 C16 C17 23.3(6) . . . . ?
Cu1 P1 C16 C17 -92.1(5) . . . . ?
C22 P1 C16 C21 -51.0(5) . . . . ?
C2 P1 C16 C21 -162.7(4) . . . . ?
Cu1 P1 C16 C21 81.9(5) . . . . ?
C21 C16 C17 C18 0.6(9) . . . . ?
P1 C16 C17 C18 174.7(5) . . . . ?
C16 C17 C18 C19 -0.5(10) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C19 C20 C21 C16 0.0(10) . . . . ?
C17 C16 C21 C20 -0.4(9) . . . . ?
P1 C16 C21 C20 -174.8(5) . . . . ?
C16 P1 C22 C27 133.9(4) . . . . ?
C2 P1 C22 C27 -116.6(4) . . . . ?
Cu1 P1 C22 C27 1.3(5) . . . . ?
C16 P1 C22 C23 -40.9(5) . . . . ?
C2 P1 C22 C23 68.6(5) . . . . ?
Cu1 P1 C22 C23 -173.6(4) . . . . ?
C27 C22 C23 C24 -0.1(9) . . . . ?
P1 C22 C23 C24 174.7(5) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 0.7(10) . . . . ?
C24 C25 C26 C27 -0.5(10) . . . . ?
C23 C22 C27 C26 0.3(8) . . . . ?
P1 C22 C27 C26 -174.7(4) . . . . ?
C25 C26 C27 C22 0.0(9) . . . . ?
C34 P2 C28 C33 -171.8(5) . . . . ?
C12 P2 C28 C33 79.0(5) . . . . ?
Cu1 P2 C28 C33 -37.9(6) . . . . ?
C34 P2 C28 C29 1.7(6) . . . . ?
C12 P2 C28 C29 -107.4(5) . . . . ?
Cu1 P2 C28 C29 135.7(5) . . . . ?
C33 C28 C29 C30 -2.2(10) . . . . ?
P2 C28 C29 C30 -175.7(6) . . . . ?
C28 C29 C30 C31 2.0(12) . . . . ?
C29 C30 C31 C32 -2.8(12) . . . . ?
C30 C31 C32 C33 3.8(12) . . . . ?
C31 C32 C33 C28 -4.1(11) . . . . ?
C29 C28 C33 C32 3.3(10) . . . . ?
P2 C28 C33 C32 177.3(6) . . . . ?
C28 P2 C34 C35 81.7(5) . . . . ?
C12 P2 C34 C35 -167.4(5) . . . . ?
Cu1 P2 C34 C35 -52.7(5) . . . . ?
C28 P2 C34 C39 -98.6(5) . . . . ?
C12 P2 C34 C39 12.3(5) . . . . ?
Cu1 P2 C34 C39 127.0(5) . . . . ?
C39 C34 C35 C36 1.7(9) . . . . ?
P2 C34 C35 C36 -178.6(5) . . . . ?
C34 C35 C36 C37 -0.9(10) . . . . ?
C35 C36 C37 C38 -1.3(11) . . . . ?
C36 C37 C38 C39 2.8(11) . . . . ?
C37 C38 C39 C34 -2.0(11) . . . . ?
C35 C34 C39 C38 -0.3(9) . . . . ?
P2 C34 C39 C38 -180.0(5) . . . . ?
