#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/66/2206691.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206691
loop_
_publ_author_name
'Qian-Yong Cao'
'Huan-Yu Liu'
'Rui-Hong Deng'
'Wen-Hong Wu'
_publ_section_title
;Chloro[1-(diphenylphosphinoyl)-2-(diphenylphosphino)ethane-κP²](1,10-phenanthroline-κ²N,N')copper(I)
 dichloromethane solvate
;
_journal_coeditor_code           HB6239
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1744
_journal_page_last               m1745
_journal_paper_doi               10.1107/S1600536805024888
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu Cl (C12 H8 N2) (C26 H24 O P2)], CH2 Cl2'
_chemical_formula_moiety         'C38 H32 Cl Cu N2 O P2, C H2 Cl2'
_chemical_formula_sum            'C39 H34 Cl3 Cu N2 O P2'
_chemical_formula_weight         778.51
_chemical_name_systematic
;
Chloro[1-(diphenylphosphinoyl)-2-(diphenylphosphino)ethane-\kP²]
(1,10-phenanthroline-κ²N,N')copper(I) dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                107.3190(10)
_cell_angle_beta                 95.2940(10)
_cell_angle_gamma                108.7670(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7313(5)
_cell_length_b                   12.5460(6)
_cell_length_c                   14.2184(7)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.66
_cell_volume                     1850.20(15)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22495
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8933
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0542P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6332
_reflns_number_total             8933
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6239.cif
_cod_data_source_block           I
_cod_database_code               2206691
_cod_database_fobs_code          2206691
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.52562(2) 0.028576(18) 0.218401(17) 0.04659(9) Uani d . 1 . . Cu
P1 0.62552(4) 0.22128(4) 0.29228(4) 0.03900(12) Uani d . 1 . . P
P2 0.30327(4) 0.32084(4) 0.34985(4) 0.04336(12) Uani d . 1 . . P
Cl1 0.32713(5) -0.02773(4) 0.12647(4) 0.05651(14) Uani d . 1 . . Cl
N2 0.48380(15) -0.09253(13) 0.29667(11) 0.0462(4) Uani d . 1 . . N
C13 0.76391(16) 0.26455(16) 0.38715(14) 0.0418(4) Uani d . 1 . . C
C19 0.68057(16) 0.30814(15) 0.21181(14) 0.0401(4) Uani d . 1 . . C
N1 0.59407(14) -0.09948(14) 0.13897(12) 0.0487(4) Uani d . 1 . . N
C26 0.41562(16) 0.27642(16) 0.28694(14) 0.0433(4) Uani d . 1 . . C
H26A 0.3790 0.1917 0.2467 0.052 Uiso calc R 1 . . H
H26B 0.4380 0.3205 0.2416 0.052 Uiso calc R 1 . . H
O1 0.34311(13) 0.45151(11) 0.40602(11) 0.0568(4) Uani d . 1 . . O
C25 0.53219(16) 0.29890(17) 0.36013(14) 0.0437(4) Uani d . 1 . . C
H25A 0.5099 0.2694 0.4142 0.052 Uiso calc R 1 . . H
H25B 0.5796 0.3844 0.3895 0.052 Uiso calc R 1 . . H
C27 0.16679(18) 0.26721(19) 0.25272(15) 0.0503(5) Uani d . 1 . . C
C33 0.26767(17) 0.23348(17) 0.43139(15) 0.0462(4) Uani d . 1 . . C
C11 0.50222(17) -0.19510(16) 0.24974(14) 0.0453(4) Uani d . 1 . . C
C18 0.80396(18) 0.36370(18) 0.47486(15) 0.0506(5) Uani d . 1 . . C
H18A 0.7605 0.4149 0.4877 0.061 Uiso calc R 1 . . H
C12 0.56288(17) -0.19833(16) 0.16667(14) 0.0472(4) Uani d . 1 . . C
C10 0.4285(2) -0.08949(19) 0.37369(16) 0.0583(5) Uani d . 1 . . C
H10A 0.4149 -0.0198 0.4060 0.070 Uiso calc R 1 . . H
C24 0.7536(2) 0.42989(17) 0.25159(17) 0.0558(5) Uani d . 1 . . C
H24A 0.7743 0.4691 0.3210 0.067 Uiso calc R 1 . . H
C20 0.65090(18) 0.25236(18) 0.10840(15) 0.0504(5) Uani d . 1 . . C
H20A 0.6021 0.1712 0.0805 0.060 Uiso calc R 1 . . H
C14 0.83101(19) 0.18978(19) 0.36992(17) 0.0567(5) Uani d . 1 . . C
H14A 0.8050 0.1223 0.3117 0.068 Uiso calc R 1 . . H
C7 0.4643(2) -0.29566(18) 0.28065(17) 0.0586(5) Uani d . 1 . . C
C17 0.9080(2) 0.3871(2) 0.54346(17) 0.0646(6) Uani d . 1 . . C
H17A 0.9341 0.4539 0.6022 0.078 Uiso calc R 1 . . H
C22 0.7653(2) 0.4357(2) 0.08696(18) 0.0614(6) Uani d . 1 . . C
H22A 0.7939 0.4783 0.0450 0.074 Uiso calc R 1 . . H
C23 0.7954(2) 0.49255(19) 0.18943(19) 0.0646(6) Uani d . 1 . . C
H23A 0.8443 0.5738 0.2169 0.077 Uiso calc R 1 . . H
C4 0.5864(2) -0.30112(19) 0.11795(18) 0.0619(6) Uani d . 1 . . C
C1 0.6510(2) -0.1017(2) 0.06259(17) 0.0643(6) Uani d . 1 . . C
H1B 0.6715 -0.0352 0.0422 0.077 Uiso calc R 1 . . H
C21 0.6926(2) 0.3152(2) 0.04598(17) 0.0593(5) Uani d . 1 . . C
H21A 0.6718 0.2766 -0.0235 0.071 Uiso calc R 1 . . H
C16 0.9732(2) 0.3123(2) 0.52549(19) 0.0707(7) Uani d . 1 . . C
H16A 1.0426 0.3278 0.5724 0.085 Uiso calc R 1 . . H
C8 0.4068(2) -0.2867(2) 0.36302(19) 0.0713(7) Uani d . 1 . . C
H8A 0.3806 -0.3511 0.3857 0.086 Uiso calc R 1 . . H
C34 0.2713(2) 0.2931(2) 0.53117(17) 0.0597(5) Uani d . 1 . . C
H34A 0.2948 0.3762 0.5547 0.072 Uiso calc R 1 . . H
C15 0.9358(2) 0.2145(2) 0.4382(2) 0.0710(7) Uani d . 1 . . C
H15A 0.9810 0.1649 0.4251 0.085 Uiso calc R 1 . . H
C6 0.4873(3) -0.3994(2) 0.2272(2) 0.0769(7) Uani d . 1 . . C
H6A 0.4613 -0.4667 0.2462 0.092 Uiso calc R 1 . . H
C32 0.1066(2) 0.1486(2) 0.1920(2) 0.0773(7) Uani d . 1 . . C
H32A 0.1380 0.0913 0.1985 0.093 Uiso calc R 1 . . H
C36 0.2071(3) 0.1103(3) 0.5634(2) 0.0809(8) Uani d . 1 . . C
H36A 0.1851 0.0687 0.6072 0.097 Uiso calc R 1 . . H
C9 0.3895(2) -0.1840(2) 0.40933(19) 0.0725(7) Uani d . 1 . . C
H9A 0.3519 -0.1767 0.4645 0.087 Uiso calc R 1 . . H
C28 0.1186(3) 0.3479(3) 0.2386(2) 0.0878(9) Uani d . 1 . . C
H28A 0.1582 0.4289 0.2768 0.105 Uiso calc R 1 . . H
C2 0.6818(2) -0.1985(3) 0.01135(19) 0.0789(8) Uani d . 1 . . C
H2A 0.7240 -0.1953 -0.0406 0.095 Uiso calc R 1 . . H
C38 0.2363(2) 0.1102(2) 0.39937(19) 0.0683(6) Uani d . 1 . . C
H38A 0.2359 0.0683 0.3332 0.082 Uiso calc R 1 . . H
C3 0.6490(2) -0.2982(3) 0.0386(2) 0.0789(7) Uani d . 1 . . C
H3A 0.6681 -0.3640 0.0047 0.095 Uiso calc R 1 . . H
C5 0.5450(3) -0.4028(2) 0.1509(2) 0.0794(8) Uani d . 1 . . C
H5A 0.5589 -0.4721 0.1181 0.095 Uiso calc R 1 . . H
C35 0.2407(2) 0.2312(3) 0.59647(19) 0.0766(7) Uani d . 1 . . C
H35A 0.2431 0.2726 0.6633 0.092 Uiso calc R 1 . . H
C31 0.0006(2) 0.1142(3) 0.1219(2) 0.0907(9) Uani d . 1 . . C
H31A -0.0390 0.0338 0.0818 0.109 Uiso calc R 1 . . H
C37 0.2055(3) 0.0489(2) 0.4653(2) 0.0827(8) Uani d . 1 . . C
H37A 0.1837 -0.0339 0.4432 0.099 Uiso calc R 1 . . H
C30 -0.0469(3) 0.1954(3) 0.1104(2) 0.0924(9) Uani d . 1 . . C
H30A -0.1188 0.1714 0.0633 0.111 Uiso calc R 1 . . H
C29 0.0113(3) 0.3110(3) 0.1680(3) 0.1185(13) Uani d . 1 . . C
H29A -0.0208 0.3675 0.1605 0.142 Uiso calc R 1 . . H
Cl3 0.9853(5) 0.8112(5) 0.2075(6) 0.230(3) Uani d PD 0.586(8) A 1 Cl
C39 1.0655(9) 0.7390(9) 0.1258(7) 0.157(4) Uani d PDU 0.586(8) A 1 C
H39A 1.0095 0.6822 0.0634 0.189 Uiso calc PR 0.586(8) A 1 H
H39B 1.1303 0.7977 0.1100 0.189 Uiso calc PR 0.586(8) A 1 H
Cl2 1.1277(4) 0.6648(5) 0.1897(4) 0.226(3) Uani d PDU 0.586(8) A 1 Cl
Cl3' 0.9723(6) 0.7889(6) 0.1560(8) 0.174(3) Uani d PDU 0.414(8) A 2 Cl
Cl2' 1.1019(6) 0.6338(5) 0.1447(5) 0.214(4) Uani d PDU 0.414(8) A 2 Cl
C39' 1.1044(10) 0.7728(9) 0.2067(12) 0.175(6) Uani d PDU 0.414(8) A 2 C
H39D 1.1770 0.8329 0.2005 0.210 Uiso calc PR 0.414(8) A 2 H
H39C 1.1080 0.7846 0.2777 0.210 Uiso calc PRU 0.414(8) A 2 H
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'
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
N2 Cu1 N1 79.34(6) y
N2 Cu1 P1 123.40(4) y
N1 Cu1 P1 127.45(5) y
N2 Cu1 Cl1 97.80(5) y
N1 Cu1 Cl1 105.20(5) y
P1 Cu1 Cl1 115.61(2) y
C19 P1 C13 102.92(8) ?
C19 P1 C25 102.38(8) ?
C13 P1 C25 104.08(8) ?
C19 P1 Cu1 117.16(6) ?
C13 P1 Cu1 115.56(6) ?
C25 P1 Cu1 113.00(6) ?
O1 P2 C26 114.62(9) ?
O1 P2 C27 111.82(9) ?
C26 P2 C27 105.58(9) ?
O1 P2 C33 112.00(9) ?
C26 P2 C33 105.34(8) ?
C27 P2 C33 106.89(9) ?
C10 N2 C11 117.44(17) ?
C10 N2 Cu1 129.55(14) ?
C11 N2 Cu1 112.28(12) ?
C18 C13 C14 118.45(18) ?
C18 C13 P1 124.74(14) ?
C14 C13 P1 116.79(15) ?
C20 C19 C24 118.35(17) ?
C20 C19 P1 119.72(14) ?
C24 C19 P1 121.92(14) ?
C1 N1 C12 117.53(18) ?
C1 N1 Cu1 129.77(15) ?
C12 N1 Cu1 112.38(13) ?
C25 C26 P2 112.92(13) ?
C25 C26 H26A 109.0 ?
P2 C26 H26A 109.0 ?
C25 C26 H26B 109.0 ?
P2 C26 H26B 109.0 ?
H26A C26 H26B 107.8 ?
C26 C25 P1 109.59(12) ?
C26 C25 H25A 109.8 ?
P1 C25 H25A 109.8 ?
C26 C25 H25B 109.8 ?
P1 C25 H25B 109.8 ?
H25A C25 H25B 108.2 ?
C28 C27 C32 117.3(2) ?
C28 C27 P2 118.52(18) ?
C32 C27 P2 124.19(17) ?
C34 C33 C38 118.2(2) ?
C34 C33 P2 118.09(16) ?
C38 C33 P2 123.73(16) ?
N2 C11 C7 122.19(19) ?
N2 C11 C12 117.54(16) ?
C7 C11 C12 120.27(18) ?
C17 C18 C13 120.48(19) ?
C17 C18 H18A 119.8 ?
C13 C18 H18A 119.8 ?
N1 C12 C4 123.4(2) ?
N1 C12 C11 117.29(16) ?
C4 C12 C11 119.34(19) ?
N2 C10 C9 123.9(2) ?
N2 C10 H10A 118.0 ?
C9 C10 H10A 118.0 ?
C23 C24 C19 120.7(2) ?
C23 C24 H24A 119.6 ?
C19 C24 H24A 119.6 ?
C21 C20 C19 120.97(19) ?
C21 C20 H20A 119.5 ?
C19 C20 H20A 119.5 ?
C15 C14 C13 120.8(2) ?
C15 C14 H14A 119.6 ?
C13 C14 H14A 119.6 ?
C8 C7 C11 117.7(2) ?
C8 C7 C6 123.9(2) ?
C11 C7 C6 118.4(2) ?
C16 C17 C18 120.4(2) ?
C16 C17 H17A 119.8 ?
C18 C17 H17A 119.8 ?
C23 C22 C21 120.0(2) ?
C23 C22 H22A 120.0 ?
C21 C22 H22A 120.0 ?
C22 C23 C24 120.2(2) ?
C22 C23 H23A 119.9 ?
C24 C23 H23A 119.9 ?
C12 C4 C3 116.9(2) ?
C12 C4 C5 118.8(2) ?
C3 C4 C5 124.3(2) ?
N1 C1 C2 123.3(2) ?
N1 C1 H1B 118.4 ?
C2 C1 H1B 118.4 ?
C20 C21 C22 119.8(2) ?
C20 C21 H21A 120.1 ?
C22 C21 H21A 120.1 ?
C15 C16 C17 119.9(2) ?
C15 C16 H16A 120.1 ?
C17 C16 H16A 120.1 ?
C9 C8 C7 119.5(2) ?
C9 C8 H8A 120.2 ?
C7 C8 H8A 120.2 ?
C35 C34 C33 121.0(2) ?
C35 C34 H34A 119.5 ?
C33 C34 H34A 119.5 ?
C16 C15 C14 120.0(2) ?
C16 C15 H15A 120.0 ?
C14 C15 H15A 120.0 ?
C5 C6 C7 121.8(2) ?
C5 C6 H6A 119.1 ?
C7 C6 H6A 119.1 ?
C31 C32 C27 120.7(2) ?
C31 C32 H32A 119.7 ?
C27 C32 H32A 119.7 ?
C35 C36 C37 120.2(2) ?
C35 C36 H36A 119.9 ?
C37 C36 H36A 119.9 ?
C8 C9 C10 119.2(2) ?
C8 C9 H9A 120.4 ?
C10 C9 H9A 120.4 ?
C27 C28 C29 121.0(3) ?
C27 C28 H28A 119.5 ?
C29 C28 H28A 119.5 ?
C3 C2 C1 119.0(2) ?
C3 C2 H2A 120.5 ?
C1 C2 H2A 120.5 ?
C37 C38 C33 120.4(2) ?
C37 C38 H38A 119.8 ?
C33 C38 H38A 119.8 ?
C2 C3 C4 119.8(2) ?
C2 C3 H3A 120.1 ?
C4 C3 H3A 120.1 ?
C6 C5 C4 121.3(2) ?
C6 C5 H5A 119.3 ?
C4 C5 H5A 119.3 ?
C36 C35 C34 120.1(2) ?
C36 C35 H35A 120.0 ?
C34 C35 H35A 120.0 ?
C30 C31 C32 121.0(3) ?
C30 C31 H31A 119.5 ?
C32 C31 H31A 119.5 ?
C36 C37 C38 120.1(2) ?
C36 C37 H37A 120.0 ?
C38 C37 H37A 120.0 ?
C29 C30 C31 119.0(3) ?
C29 C30 H30A 120.5 ?
C31 C30 H30A 120.5 ?
C30 C29 C28 121.1(3) ?
C30 C29 H29A 119.5 ?
C28 C29 H29A 119.5 ?
Cl2 C39 Cl3 106.7(5) ?
Cl2 C39 H39A 110.4 ?
Cl3 C39 H39A 110.4 ?
Cl2 C39 H39B 110.4 ?
Cl3 C39 H39B 110.4 ?
H39A C39 H39B 108.6 ?
Cl2' C39' Cl3' 109.5(7) ?
Cl2' C39' H39D 109.8 ?
Cl3' C39' H39D 109.8 ?
Cl2' C39' H39C 109.8 ?
Cl3' C39' H39C 109.8 ?
H39D C39' H39C 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 2.1013(15) y
Cu1 N1 2.1020(16) y
Cu1 P1 2.1817(5) y
Cu1 Cl1 2.3366(6) y
P1 C19 1.8275(18) ?
P1 C13 1.8283(19) ?
P1 C25 1.8438(18) ?
P2 O1 1.4841(14) ?
P2 C26 1.8003(18) ?
P2 C27 1.808(2) ?
P2 C33 1.809(2) ?
N2 C10 1.321(3) ?
N2 C11 1.357(2) ?
C13 C18 1.384(3) ?
C13 C14 1.391(3) ?
C19 C20 1.382(3) ?
C19 C24 1.393(3) ?
N1 C1 1.325(3) ?
N1 C12 1.361(2) ?
C26 C25 1.532(3) ?
C26 H26A 0.9700 ?
C26 H26B 0.9700 ?
C25 H25A 0.9700 ?
C25 H25B 0.9700 ?
C27 C28 1.361(3) ?
C27 C32 1.380(3) ?
C33 C34 1.382(3) ?
C33 C38 1.385(3) ?
C11 C7 1.410(3) ?
C11 C12 1.431(3) ?
C18 C17 1.381(3) ?
C18 H18A 0.9300 ?
C12 C4 1.397(3) ?
C10 C9 1.387(3) ?
C10 H10A 0.9300 ?
C24 C23 1.373(3) ?
C24 H24A 0.9300 ?
C20 C21 1.377(3) ?
C20 H20A 0.9300 ?
C14 C15 1.380(3) ?
C14 H14A 0.9300 ?
C7 C8 1.399(3) ?
C7 C6 1.421(3) ?
C17 C16 1.374(3) ?
C17 H17A 0.9300 ?
C22 C23 1.371(3) ?
C22 C21 1.381(3) ?
C22 H22A 0.9300 ?
C23 H23A 0.9300 ?
C4 C3 1.405(4) ?
C4 C5 1.443(4) ?
C1 C2 1.393(3) ?
C1 H1B 0.9300 ?
C21 H21A 0.9300 ?
C16 C15 1.373(3) ?
C16 H16A 0.9300 ?
C8 C9 1.350(4) ?
C8 H8A 0.9300 ?
C34 C35 1.380(3) ?
C34 H34A 0.9300 ?
C15 H15A 0.9300 ?
C6 C5 1.327(4) ?
C6 H6A 0.9300 ?
C32 C31 1.378(3) ?
C32 H32A 0.9300 ?
C36 C35 1.354(4) ?
C36 C37 1.373(4) ?
C36 H36A 0.9300 ?
C9 H9A 0.9300 ?
C28 C29 1.386(4) ?
C28 H28A 0.9300 ?
C2 C3 1.368(4) ?
C2 H2A 0.9300 ?
C38 C37 1.383(3) ?
C38 H38A 0.9300 ?
C3 H3A 0.9300 ?
C5 H5A 0.9300 ?
C35 H35A 0.9300 ?
C31 C30 1.349(4) ?
C31 H31A 0.9300 ?
C37 H37A 0.9300 ?
C30 C29 1.339(4) ?
C30 H30A 0.9300 ?
C29 H29A 0.9300 ?
Cl3 C39 1.782(8) ?
C39 Cl2 1.745(7) ?
C39 H39A 0.9700 ?
C39 H39B 0.9700 ?
Cl3' C39' 1.745(9) ?
Cl2' C39' 1.693(9) ?
C39' H39D 0.9700 ?
C39' H39C 0.9700 ?
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
N2 Cu1 P1 C19 167.98(8)
N1 Cu1 P1 C19 64.92(9)
Cl1 Cu1 P1 C19 -72.27(7)
N2 Cu1 P1 C13 46.38(9)
N1 Cu1 P1 C13 -56.68(9)
Cl1 Cu1 P1 C13 166.13(7)
N2 Cu1 P1 C25 -73.35(9)
N1 Cu1 P1 C25 -176.41(9)
Cl1 Cu1 P1 C25 46.40(7)
N1 Cu1 N2 C10 -179.30(19)
P1 Cu1 N2 C10 52.60(19)
Cl1 Cu1 N2 C10 -75.20(18)
N1 Cu1 N2 C11 -9.52(13)
P1 Cu1 N2 C11 -137.62(11)
Cl1 Cu1 N2 C11 94.58(12)
C19 P1 C13 C18 86.44(17)
C25 P1 C13 C18 -20.08(19)
Cu1 P1 C13 C18 -144.59(15)
C19 P1 C13 C14 -95.21(16)
C25 P1 C13 C14 158.27(15)
Cu1 P1 C13 C14 33.76(17)
C13 P1 C19 C20 132.32(15)
C25 P1 C19 C20 -119.86(15)
Cu1 P1 C19 C20 4.35(17)
C13 P1 C19 C24 -46.87(17)
C25 P1 C19 C24 60.95(17)
Cu1 P1 C19 C24 -174.83(14)
N2 Cu1 N1 C1 -178.27(19)
P1 Cu1 N1 C1 -54.1(2)
Cl1 Cu1 N1 C1 86.46(18)
N2 Cu1 N1 C12 8.49(12)
P1 Cu1 N1 C12 132.64(11)
Cl1 Cu1 N1 C12 -86.78(12)
O1 P2 C26 C25 64.58(15)
C27 P2 C26 C25 -171.91(13)
C33 P2 C26 C25 -59.00(15)
P2 C26 C25 P1 167.58(9)
C19 P1 C25 C26 69.58(14)
C13 P1 C25 C26 176.51(12)
Cu1 P1 C25 C26 -57.36(14)
O1 P2 C27 C28 2.2(2)
C26 P2 C27 C28 -123.1(2)
C33 P2 C27 C28 125.1(2)
O1 P2 C27 C32 -177.0(2)
C26 P2 C27 C32 57.7(2)
C33 P2 C27 C32 -54.1(2)
O1 P2 C33 C34 4.87(19)
C26 P2 C33 C34 130.09(16)
C27 P2 C33 C34 -117.92(16)
O1 P2 C33 C38 -175.52(18)
C26 P2 C33 C38 -50.3(2)
C27 P2 C33 C38 61.7(2)
C10 N2 C11 C7 0.1(3)
Cu1 N2 C11 C7 -171.00(15)
C10 N2 C11 C12 -179.59(17)
Cu1 N2 C11 C12 9.3(2)
C14 C13 C18 C17 -0.2(3)
P1 C13 C18 C17 178.14(16)
C1 N1 C12 C4 -0.9(3)
Cu1 N1 C12 C4 173.24(15)
C1 N1 C12 C11 179.53(18)
Cu1 N1 C12 C11 -6.3(2)
N2 C11 C12 N1 -2.0(2)
C7 C11 C12 N1 178.24(18)
N2 C11 C12 C4 178.39(18)
C7 C11 C12 C4 -1.3(3)
C11 N2 C10 C9 0.5(3)
Cu1 N2 C10 C9 169.86(18)
C20 C19 C24 C23 -0.3(3)
P1 C19 C24 C23 178.90(17)
C24 C19 C20 C21 0.1(3)
P1 C19 C20 C21 -179.08(16)
C18 C13 C14 C15 -0.6(3)
P1 C13 C14 C15 -179.09(18)
N2 C11 C7 C8 -0.4(3)
C12 C11 C7 C8 179.3(2)
N2 C11 C7 C6 -180.0(2)
C12 C11 C7 C6 -0.3(3)
C13 C18 C17 C16 0.1(3)
C21 C22 C23 C24 0.1(4)
C19 C24 C23 C22 0.2(3)
N1 C12 C4 C3 2.0(3)
C11 C12 C4 C3 -178.39(19)
N1 C12 C4 C5 -177.52(19)
C11 C12 C4 C5 2.0(3)
C12 N1 C1 C2 -1.1(3)
Cu1 N1 C1 C2 -174.09(17)
C19 C20 C21 C22 0.2(3)
C23 C22 C21 C20 -0.3(3)
C18 C17 C16 C15 0.9(4)
C11 C7 C8 C9 0.1(3)
C6 C7 C8 C9 179.6(2)
C38 C33 C34 C35 -2.1(3)
P2 C33 C34 C35 177.56(18)
C17 C16 C15 C14 -1.7(4)
C13 C14 C15 C16 1.6(4)
C8 C7 C6 C5 -178.3(2)
C11 C7 C6 C5 1.2(4)
C28 C27 C32 C31 -1.5(4)
P2 C27 C32 C31 177.8(2)
C7 C8 C9 C10 0.5(4)
N2 C10 C9 C8 -0.8(4)
C32 C27 C28 C29 1.9(4)
P2 C27 C28 C29 -177.4(3)
N1 C1 C2 C3 1.9(4)
C34 C33 C38 C37 2.2(3)
P2 C33 C38 C37 -177.4(2)
C1 C2 C3 C4 -0.7(4)
C12 C4 C3 C2 -1.2(3)
C5 C4 C3 C2 178.3(2)
C7 C6 C5 C4 -0.5(4)
C12 C4 C5 C6 -1.2(4)
C3 C4 C5 C6 179.3(3)
C37 C36 C35 C34 1.2(4)
C33 C34 C35 C36 0.4(4)
C27 C32 C31 C30 0.3(5)
C35 C36 C37 C38 -1.0(4)
C33 C38 C37 C36 -0.7(4)
C32 C31 C30 C29 0.5(5)
C31 C30 C29 C28 0.0(6)
C27 C28 C29 C30 -1.2(6)
