#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/78/2217855.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_2217855
loop_
_publ_author_name
'Navarro, Maribel'
'Corona, Oscar A.'
'González, Teresa'
'Capparelli, Mario V.'
_publ_section_title
;
 (2,2'-Bipyridine)bis(triphenylphosphine)copper(I) nitrate chloroform
 solvate hemihydrate
;
_journal_coeditor_code           BG2166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m533
_journal_page_last               m534
_journal_paper_doi               10.1107/S1600536808006260
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C10 H8 N2) (C18 H15 P)2] N O3, C H Cl3, 0.5H2 O'
_chemical_formula_moiety
'C46 H38 Cu N2 P2 +, N O3 -, C H Cl3, 0.5(H2 O)'
_chemical_formula_sum            'C47 H40 Cl3 Cu N3 O3.5 P2'
_chemical_formula_weight         934.65
_chemical_name_systematic
;
(2,2'-Bipyridine)bis(triphenylphosphine)copper(I) nitrate
chloroform solvate hemihydrate
;
_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
_cell_angle_alpha                99.100(5)
_cell_angle_beta                 99.279(4)
_cell_angle_gamma                101.229(5)
_cell_formula_units_Z            2
_cell_length_a                   10.754(2)
_cell_length_b                   12.672(3)
_cell_length_c                   17.464(4)
_cell_measurement_reflns_used    15269
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.67
_cell_volume                     2259.2(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device       'Mercury (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC7S Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        <1.0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+1.3813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                6719
_reflns_number_total             8576
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2259.4(9)
_cod_database_code               2217855
_cod_database_fobs_code          2217855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Cu Cu1 0.56159(3) 0.26669(3) 0.22887(2) 0.04336(12) Uani d U 1 . .
P P1 0.40007(8) 0.34553(6) 0.18315(5) 0.04467(19) Uani d U 1 . .
P P2 0.61841(7) 0.24899(6) 0.35575(4) 0.04036(18) Uani d U 1 . .
N N1 0.5630(3) 0.1260(2) 0.15089(15) 0.0517(6) Uani d . 1 . .
C C2 0.4854(4) 0.0263(3) 0.1418(2) 0.0661(10) Uani d . 1 . .
H H2 0.4128 0.0195 0.1648 0.079 Uiso calc R 1 . .
C C3 0.5102(5) -0.0673(3) 0.0989(3) 0.0839(13) Uani d . 1 . .
H H3 0.4550 -0.1356 0.0934 0.101 Uiso calc R 1 . .
C C4 0.6161(6) -0.0569(4) 0.0654(3) 0.0951(15) Uani d . 1 . .
H H4 0.6346 -0.1187 0.0372 0.114 Uiso calc R 1 . .
C C5 0.6960(5) 0.0441(4) 0.0730(2) 0.0810(12) Uani d . 1 . .
H H5 0.7687 0.0517 0.0500 0.097 Uiso calc R 1 . .
C C6 0.6661(3) 0.1351(3) 0.11567(19) 0.0555(8) Uani d . 1 . .
C C7 0.7456(3) 0.2477(3) 0.12513(19) 0.0549(8) Uani d . 1 . .
C C8 0.8316(4) 0.2757(4) 0.0758(2) 0.0813(12) Uani d . 1 . .
H H8 0.8441 0.2222 0.0367 0.098 Uiso calc R 1 . .
C C9 0.8968(4) 0.3815(5) 0.0854(3) 0.0913(14) Uani d . 1 . .
H H9 0.9547 0.4007 0.0531 0.110 Uiso calc R 1 . .
C C10 0.8769(4) 0.4593(4) 0.1426(3) 0.0830(13) Uani d . 1 . .
H H10 0.9203 0.5322 0.1495 0.100 Uiso calc R 1 . .
C C11 0.7911(3) 0.4281(3) 0.1902(2) 0.0625(9) Uani d . 1 . .
H H11 0.7791 0.4811 0.2299 0.075 Uiso calc R 1 . .
N N12 0.7239(2) 0.3238(2) 0.18134(15) 0.0496(6) Uani d . 1 . .
C C21 0.3703(3) 0.3373(3) 0.07633(18) 0.0506(7) Uani d . 1 . .
C C22 0.2493(4) 0.3103(3) 0.0274(2) 0.0727(10) Uani d . 1 . .
H H22 0.1753 0.2938 0.0484 0.087 Uiso calc R 1 . .
C C23 0.2388(5) 0.3081(4) -0.0532(2) 0.0900(14) Uani d . 1 . .
H H23 0.1573 0.2884 -0.0859 0.108 Uiso calc R 1 . .
C C24 0.3442(5) 0.3339(3) -0.0849(2) 0.0841(13) Uani d . 1 . .
H H24 0.3351 0.3340 -0.1387 0.101 Uiso calc R 1 . .
C C25 0.4636(5) 0.3597(3) -0.0381(2) 0.0769(11) Uani d . 1 . .
H H25 0.5364 0.3766 -0.0601 0.092 Uiso calc R 1 . .
C C26 0.4774(4) 0.3610(3) 0.0419(2) 0.0605(9) Uani d . 1 . .
H H26 0.5599 0.3780 0.0733 0.073 Uiso calc R 1 . .
C C31 0.2417(3) 0.2894(3) 0.20327(19) 0.0506(7) Uani d . 1 . .
C C32 0.1871(3) 0.1791(3) 0.1751(2) 0.0676(10) Uani d . 1 . .
H H32 0.2279 0.1370 0.1431 0.081 Uiso calc R 1 . .
C C33 0.0709(4) 0.1305(4) 0.1943(3) 0.0825(12) Uani d . 1 . .
H H33 0.0345 0.0563 0.1753 0.099 Uiso calc R 1 . .
C C34 0.0109(4) 0.1929(5) 0.2412(3) 0.0854(14) Uani d . 1 . .
H H34 -0.0662 0.1608 0.2544 0.103 Uiso calc R 1 . .
C C35 0.0637(4) 0.3019(4) 0.2687(3) 0.0831(13) Uani d . 1 . .
H H35 0.0221 0.3438 0.3001 0.100 Uiso calc R 1 . .
C C36 0.1787(3) 0.3507(3) 0.2502(2) 0.0633(9) Uani d . 1 . .
H H36 0.2140 0.4251 0.2694 0.076 Uiso calc R 1 . .
C C41 0.4297(3) 0.4929(2) 0.22167(19) 0.0509(7) Uani d . 1 . .
C C42 0.5256(4) 0.5401(3) 0.2877(2) 0.0698(10) Uani d . 1 . .
H H42 0.5735 0.4964 0.3119 0.084 Uiso calc R 1 . .
C C43 0.5515(5) 0.6512(4) 0.3184(3) 0.0949(15) Uani d . 1 . .
H H43 0.6155 0.6819 0.3633 0.114 Uiso calc R 1 . .
C C44 0.4819(5) 0.7157(4) 0.2822(3) 0.0934(14) Uani d . 1 . .
H H44 0.5004 0.7907 0.3022 0.112 Uiso calc R 1 . .
C C45 0.3853(5) 0.6713(3) 0.2168(3) 0.0797(12) Uani d . 1 . .
H H45 0.3376 0.7158 0.1934 0.096 Uiso calc R 1 . .
C C46 0.3594(4) 0.5600(3) 0.1862(2) 0.0618(9) Uani d . 1 . .
H H46 0.2947 0.5298 0.1417 0.074 Uiso calc R 1 . .
C C51 0.4918(3) 0.1884(2) 0.40385(17) 0.0422(6) Uani d . 1 . .
C C52 0.3641(3) 0.1788(3) 0.3692(2) 0.0585(9) Uani d . 1 . .
H H52 0.3439 0.2004 0.3211 0.070 Uiso calc R 1 . .
C C53 0.2666(4) 0.1371(4) 0.4059(3) 0.0776(12) Uani d . 1 . .
H H53 0.1810 0.1313 0.3824 0.093 Uiso calc R 1 . .
C C54 0.2936(4) 0.1043(3) 0.4756(2) 0.0666(10) Uani d . 1 . .
H H54 0.2268 0.0769 0.4999 0.080 Uiso calc R 1 . .
C C55 0.4182(4) 0.1115(3) 0.5100(2) 0.0630(9) Uani d . 1 . .
H H55 0.4366 0.0882 0.5576 0.076 Uiso calc R 1 . .
C C56 0.5182(3) 0.1533(3) 0.4745(2) 0.0583(8) Uani d . 1 . .
H H56 0.6034 0.1578 0.4983 0.070 Uiso calc R 1 . .
C C61 0.6926(3) 0.3802(2) 0.42251(17) 0.0446(7) Uani d . 1 . .
C C62 0.8032(3) 0.4444(3) 0.4071(2) 0.0597(9) Uani d . 1 . .
H H62 0.8394 0.4181 0.3652 0.072 Uiso calc R 1 . .
C C63 0.8595(4) 0.5465(3) 0.4535(3) 0.0743(11) Uani d . 1 . .
H H63 0.9344 0.5877 0.4434 0.089 Uiso calc R 1 . .
C C64 0.8059(4) 0.5877(3) 0.5145(3) 0.0793(12) Uani d . 1 . .
H H64 0.8435 0.6570 0.5453 0.095 Uiso calc R 1 . .
C C65 0.6963(4) 0.5260(3) 0.5297(2) 0.0742(11) Uani d . 1 . .
H H65 0.6595 0.5539 0.5708 0.089 Uiso calc R 1 . .
C C66 0.6399(3) 0.4228(3) 0.4846(2) 0.0575(8) Uani d . 1 . .
H H66 0.5660 0.3817 0.4960 0.069 Uiso calc R 1 . .
C C71 0.7379(3) 0.1653(2) 0.37355(18) 0.0444(7) Uani d . 1 . .
C C72 0.7141(3) 0.0629(3) 0.3242(2) 0.0583(8) Uani d . 1 . .
H H72 0.6405 0.0402 0.2843 0.070 Uiso calc R 1 . .
C C73 0.7991(4) -0.0051(3) 0.3339(2) 0.0678(10) Uani d . 1 . .
H H73 0.7824 -0.0733 0.3005 0.081 Uiso calc R 1 . .
C C74 0.9088(3) 0.0279(3) 0.3931(2) 0.0657(10) Uani d . 1 . .
H H74 0.9666 -0.0173 0.3993 0.079 Uiso calc R 1 . .
C C75 0.9312(3) 0.1275(3) 0.4421(2) 0.0645(9) Uani d . 1 . .
H H75 1.0039 0.1494 0.4827 0.077 Uiso calc R 1 . .
C C76 0.8469(3) 0.1965(3) 0.4323(2) 0.0558(8) Uani d . 1 . .
H H76 0.8643 0.2646 0.4659 0.067 Uiso calc R 1 . .
C C1S -0.0946(4) 0.2653(3) 0.6980(3) 0.0822(12) Uani d . 1 A 1
H H1S -0.1093 0.2748 0.7524 0.099 Uiso calc R 1 A 1
Cl Cl1S 0.07297(19) 0.27094(17) 0.69940(16) 0.1137(7) Uani d P 0.911(6) A 1
Cl Cl2S -0.18878(19) 0.13990(18) 0.64402(13) 0.1167(7) Uani d P 0.911(6) A 1
Cl Cl3S -0.1396(2) 0.37078(17) 0.65417(17) 0.1141(9) Uani d P 0.911(6) A 1
Cl Cl1T 0.0416(19) 0.2325(18) 0.7246(11) 0.094(6) Uiso d P 0.089(6) A 2
Cl Cl2T -0.162(2) 0.191(3) 0.6233(15) 0.130(8) Uiso d P 0.089(6) A 2
Cl Cl3T -0.0968(14) 0.3998(12) 0.7051(13) 0.083(5) Uiso d P 0.089(6) A 2
N N1S 0.1383(10) 0.8269(6) 0.1199(3) 0.157(3) Uani d D 1 . .
O O1S 0.1002(5) 0.7275(5) 0.1184(3) 0.1440(16) Uani d D 1 . .
O O2S 0.0559(12) 0.8453(8) 0.0668(6) 0.146(5) Uiso d PD 0.505(14) . .
O O2S' 0.1575(9) 0.9082(8) 0.0846(5) 0.123(4) Uiso d PD 0.495(14) . .
O O3S 0.2184(9) 0.8712(7) 0.1718(6) 0.182(4) Uiso d PD 0.719(12) . .
O O3S' 0.0415(18) 0.8635(15) 0.1616(12) 0.162(9) Uiso d PD 0.281(12) . .
O O1W 0.9283(12) 0.9778(13) -0.0008(10) 0.240(6) Uiso d P 0.50 . .
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 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'Intl Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'Intl 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
N1 Cu1 N12 79.71(10) y
N1 Cu1 P2 111.18(8) y
N12 Cu1 P2 111.86(7) y
N1 Cu1 P1 111.46(8) y
N12 Cu1 P1 108.68(7) y
P2 Cu1 P1 124.89(3) y
C21 P1 C31 104.14(15) ?
C21 P1 C41 102.77(14) ?
C31 P1 C41 104.43(15) ?
C21 P1 Cu1 114.07(11) ?
C31 P1 Cu1 115.68(10) ?
C41 P1 Cu1 114.29(11) ?
C51 P2 C61 103.12(13) ?
C51 P2 C71 101.93(13) ?
C61 P2 C71 103.69(14) ?
C51 P2 Cu1 118.06(10) ?
C61 P2 Cu1 112.74(10) ?
C71 P2 Cu1 115.48(10) ?
C2 N1 C6 118.3(3) ?
C2 N1 Cu1 127.0(2) ?
C6 N1 Cu1 113.9(2) ?
N1 C2 C3 122.1(4) ?
N1 C2 H2 118.9 ?
C3 C2 H2 118.9 ?
C4 C3 C2 118.7(4) ?
C4 C3 H3 120.6 ?
C2 C3 H3 120.6 ?
C3 C4 C5 120.3(4) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C4 C5 C6 118.7(4) ?
C4 C5 H5 120.7 ?
C6 C5 H5 120.7 ?
N1 C6 C5 121.8(3) ?
N1 C6 C7 116.0(3) ?
C5 C6 C7 122.2(3) ?
N12 C7 C8 121.4(3) ?
N12 C7 C6 115.8(3) ?
C8 C7 C6 122.7(3) ?
C9 C8 C7 119.6(4) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C8 C9 C10 119.7(4) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
C9 C10 C11 118.8(4) ?
C9 C10 H10 120.6 ?
C11 C10 H10 120.6 ?
N12 C11 C10 122.7(4) ?
N12 C11 H11 118.6 ?
C10 C11 H11 118.6 ?
C7 N12 C11 117.7(3) ?
C7 N12 Cu1 113.2(2) ?
C11 N12 Cu1 128.0(2) ?
C22 C21 C26 117.8(3) ?
C22 C21 P1 125.0(3) ?
C26 C21 P1 117.2(3) ?
C21 C22 C23 119.7(4) ?
C21 C22 H22 120.1 ?
C23 C22 H22 120.1 ?
C24 C23 C22 121.3(4) ?
C24 C23 H23 119.3 ?
C22 C23 H23 119.3 ?
C23 C24 C25 119.8(4) ?
C23 C24 H24 120.1 ?
C25 C24 H24 120.1 ?
C24 C25 C26 120.3(4) ?
C24 C25 H25 119.9 ?
C26 C25 H25 119.9 ?
C25 C26 C21 121.0(4) ?
C25 C26 H26 119.5 ?
C21 C26 H26 119.5 ?
C32 C31 C36 118.8(3) ?
C32 C31 P1 118.3(3) ?
C36 C31 P1 122.7(3) ?
C31 C32 C33 120.4(4) ?
C31 C32 H32 119.8 ?
C33 C32 H32 119.8 ?
C34 C33 C32 119.6(4) ?
C34 C33 H33 120.2 ?
C32 C33 H33 120.2 ?
C35 C34 C33 120.2(4) ?
C35 C34 H34 119.9 ?
C33 C34 H34 119.9 ?
C34 C35 C36 120.6(4) ?
C34 C35 H35 119.7 ?
C36 C35 H35 119.7 ?
C35 C36 C31 120.4(4) ?
C35 C36 H36 119.8 ?
C31 C36 H36 119.8 ?
C42 C41 C46 118.5(3) ?
C42 C41 P1 119.2(3) ?
C46 C41 P1 122.2(3) ?
C43 C42 C41 121.0(4) ?
C43 C42 H42 119.5 ?
C41 C42 H42 119.5 ?
C44 C43 C42 119.4(4) ?
C44 C43 H43 120.3 ?
C42 C43 H43 120.3 ?
C43 C44 C45 121.1(4) ?
C43 C44 H44 119.5 ?
C45 C44 H44 119.5 ?
C44 C45 C46 119.4(4) ?
C44 C45 H45 120.3 ?
C46 C45 H45 120.3 ?
C45 C46 C41 120.5(4) ?
C45 C46 H46 119.7 ?
C41 C46 H46 119.7 ?
C52 C51 C56 118.5(3) ?
C52 C51 P2 118.9(2) ?
C56 C51 P2 122.6(2) ?
C53 C52 C51 120.0(3) ?
C53 C52 H52 120.0 ?
C51 C52 H52 120.0 ?
C54 C53 C52 121.0(4) ?
C54 C53 H53 119.5 ?
C52 C53 H53 119.5 ?
C53 C54 C55 119.9(3) ?
C53 C54 H54 120.0 ?
C55 C54 H54 120.0 ?
C54 C55 C56 120.3(3) ?
C54 C55 H55 119.8 ?
C56 C55 H55 119.8 ?
C51 C56 C55 120.2(3) ?
C51 C56 H56 119.9 ?
C55 C56 H56 119.9 ?
C66 C61 C62 118.1(3) ?
C66 C61 P2 123.4(2) ?
C62 C61 P2 118.4(2) ?
C63 C62 C61 120.7(3) ?
C63 C62 H62 119.7 ?
C61 C62 H62 119.7 ?
C64 C63 C62 120.5(4) ?
C64 C63 H63 119.7 ?
C62 C63 H63 119.7 ?
C65 C64 C63 119.4(3) ?
C65 C64 H64 120.3 ?
C63 C64 H64 120.3 ?
C64 C65 C66 120.8(4) ?
C64 C65 H65 119.6 ?
C66 C65 H65 119.6 ?
C65 C66 C61 120.5(3) ?
C65 C66 H66 119.8 ?
C61 C66 H66 119.8 ?
C76 C71 C72 118.5(3) ?
C76 C71 P2 124.5(2) ?
C72 C71 P2 117.0(2) ?
C73 C72 C71 120.5(3) ?
C73 C72 H72 119.7 ?
C71 C72 H72 119.7 ?
C72 C73 C74 120.2(4) ?
C72 C73 H73 119.9 ?
C74 C73 H73 119.9 ?
C75 C74 C73 119.3(3) ?
C75 C74 H74 120.3 ?
C73 C74 H74 120.3 ?
C74 C75 C76 120.8(3) ?
C74 C75 H75 119.6 ?
C76 C75 H75 119.6 ?
C71 C76 C75 120.7(3) ?
C71 C76 H76 119.7 ?
C75 C76 H76 119.7 ?
Cl2S C1S Cl1S 110.6(2) ?
Cl2S C1S Cl3S 109.0(3) ?
Cl3S C1S Cl1S 109.3(3) ?
Cl1S C1S H1S 109.3 ?
Cl2S C1S H1S 109.3 ?
Cl3S C1S H1S 109.3 ?
Cl2t C1S Cl1t 107.6(12) ?
Cl2t C1S Cl3t 117.1(11) ?
Cl3t C1S Cl1t 118.8(9) ?
Cl1t C1S H1S 91.7 ?
Cl2t C1S H1S 134.5 ?
Cl3t C1S H1S 85.6 ?
O3S N1S O1S 114.4(7) ?
O3S N1S O2S 141.2(10) ?
O1S N1S O2S 103.1(9) ?
O1S N1S O2S' 151.1(7) ?
O1S N1S O3S' 96.4(10) ?
O2S' N1S O3S' 96.0(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 2.070(2) y
Cu1 N12 2.103(3) y
Cu1 P2 2.2600(9) y
Cu1 P1 2.2659(9) y
P1 C21 1.824(3) ?
P1 C31 1.825(3) ?
P1 C41 1.828(3) ?
P2 C51 1.821(3) ?
P2 C61 1.825(3) ?
P2 C71 1.839(3) ?
N1 C2 1.341(4) ?
N1 C6 1.347(4) ?
C2 C3 1.395(5) ?
C2 H2 0.9300 ?
C3 C4 1.356(7) ?
C3 H3 0.9300 ?
C4 C5 1.370(6) ?
C4 H4 0.9300 ?
C5 C6 1.393(5) ?
C5 H5 0.9300 ?
C6 C7 1.483(5) ?
C7 N12 1.345(4) ?
C7 C8 1.396(5) ?
C8 C9 1.357(6) ?
C8 H8 0.9300 ?
C9 C10 1.362(7) ?
C9 H9 0.9300 ?
C10 C11 1.382(5) ?
C10 H10 0.9300 ?
C11 N12 1.349(4) ?
C11 H11 0.9300 ?
C21 C22 1.384(5) ?
C21 C26 1.388(5) ?
C22 C23 1.389(5) ?
C22 H22 0.9300 ?
C23 C24 1.347(6) ?
C23 H23 0.9300 ?
C24 C25 1.355(6) ?
C24 H24 0.9300 ?
C25 C26 1.378(5) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C31 C32 1.382(5) ?
C31 C36 1.384(5) ?
C32 C33 1.398(5) ?
C32 H32 0.9300 ?
C33 C34 1.371(6) ?
C33 H33 0.9300 ?
C34 C35 1.363(6) ?
C34 H34 0.9300 ?
C35 C36 1.382(5) ?
C35 H35 0.9300 ?
C36 H36 0.9300 ?
C41 C42 1.382(5) ?
C41 C46 1.394(5) ?
C42 C43 1.381(5) ?
C42 H42 0.9300 ?
C43 C44 1.370(7) ?
C43 H43 0.9300 ?
C44 C45 1.373(6) ?
C44 H44 0.9300 ?
C45 C46 1.383(5) ?
C45 H45 0.9300 ?
C46 H46 0.9300 ?
C51 C52 1.382(4) ?
C51 C56 1.382(4) ?
C52 C53 1.377(5) ?
C52 H52 0.9300 ?
C53 C54 1.353(5) ?
C53 H53 0.9300 ?
C54 C55 1.357(5) ?
C54 H54 0.9300 ?
C55 C56 1.385(5) ?
C55 H55 0.9300 ?
C56 H56 0.9300 ?
C61 C66 1.386(4) ?
C61 C62 1.394(4) ?
C62 C63 1.379(5) ?
C62 H62 0.9300 ?
C63 C64 1.371(6) ?
C63 H63 0.9300 ?
C64 C65 1.370(6) ?
C64 H64 0.9300 ?
C65 C66 1.382(5) ?
C65 H65 0.9300 ?
C66 H66 0.9300 ?
C71 C76 1.373(4) ?
C71 C72 1.392(4) ?
C72 C73 1.382(5) ?
C72 H72 0.9300 ?
C73 C74 1.383(5) ?
C73 H73 0.9300 ?
C74 C75 1.363(5) ?
C74 H74 0.9300 ?
C75 C76 1.386(5) ?
C75 H75 0.9300 ?
C76 H76 0.9300 ?
C1S H1S 0.9800 ?
C1S Cl1S 1.786(5) ?
C1S Cl2S 1.741(4) ?
C1S Cl3S 1.750(4) ?
C1S Cl1t 1.617(19) ?
C1S Cl2t 1.47(3) ?
C1S Cl3t 1.694(15) ?
N1S O3S 1.131(10) ?
N1S O1S 1.241(8) ?
N1S O2S 1.259(12) ?
N1S O2S' 1.282(10) ?
N1S O3S' 1.47(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O3S 1_545 0.93 2.56 3.317(9) 139.1 y
C5 H5 O1W 1_545 0.93 2.34 3.182(15) 150.6 y
C8 H8 O2S 2_665 0.93 2.38 3.242(11) 154.7 y
C45 H45 O3S . 0.93 2.59 3.493(10) 162.6 y
C1S H1S O1S 2_566 0.98 2.25 3.204(7) 164.6 y
O1W ? O2S 1_656 ? ? 2.663(19) ? y
O1W ? O2S 2_675 ? ? 2.667(19) ? y
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_publ_flag
N1 Cu1 P1 C21 -37.02(14) ?
N12 Cu1 P1 C21 48.98(14) ?
P2 Cu1 P1 C21 -175.39(11) ?
N1 Cu1 P1 C31 83.75(15) ?
N12 Cu1 P1 C31 169.75(14) ?
P2 Cu1 P1 C31 -54.62(13) ?
N1 Cu1 P1 C41 -154.89(14) ?
N12 Cu1 P1 C41 -68.88(14) ?
P2 Cu1 P1 C41 66.75(12) ?
N1 Cu1 P2 C51 -87.33(13) ?
N12 Cu1 P2 C51 -174.41(13) ?
P1 Cu1 P2 C51 51.13(11) ?
N1 Cu1 P2 C61 152.51(14) ?
N12 Cu1 P2 C61 65.43(13) ?
P1 Cu1 P2 C61 -69.03(11) ?
N1 Cu1 P2 C71 33.56(14) ?
N12 Cu1 P2 C71 -53.51(13) ?
P1 Cu1 P2 C71 172.03(11) ?
N12 Cu1 N1 C2 174.9(3) ?
P2 Cu1 N1 C2 65.3(3) ?
P1 Cu1 N1 C2 -79.0(3) ?
N12 Cu1 N1 C6 5.6(2) ?
P2 Cu1 N1 C6 -104.0(2) ?
P1 Cu1 N1 C6 111.7(2) ?
C6 N1 C2 C3 1.6(5) ?
Cu1 N1 C2 C3 -167.3(3) ?
N1 C2 C3 C4 0.0(6) ?
C2 C3 C4 C5 -0.8(7) ?
C3 C4 C5 C6 0.2(7) ?
C2 N1 C6 C5 -2.3(5) ?
Cu1 N1 C6 C5 168.0(3) ?
C2 N1 C6 C7 177.7(3) ?
Cu1 N1 C6 C7 -12.0(3) ?
C4 C5 C6 N1 1.4(6) ?
C4 C5 C6 C7 -178.5(4) ?
N1 C6 C7 N12 14.2(4) y
C5 C6 C7 N12 -165.8(3) ?
N1 C6 C7 C8 -161.7(3) ?
C5 C6 C7 C8 18.3(5) ?
N12 C7 C8 C9 1.2(6) ?
C6 C7 C8 C9 176.8(4) ?
C7 C8 C9 C10 -0.5(7) ?
C8 C9 C10 C11 0.6(7) ?
C9 C10 C11 N12 -1.4(6) ?
C8 C7 N12 C11 -1.9(5) ?
C6 C7 N12 C11 -177.9(3) ?
C8 C7 N12 Cu1 167.0(3) ?
C6 C7 N12 Cu1 -9.0(4) ?
C10 C11 N12 C7 2.0(5) ?
C10 C11 N12 Cu1 -164.9(3) ?
N1 Cu1 N12 C7 2.2(2) ?
P2 Cu1 N12 C7 111.0(2) ?
P1 Cu1 N12 C7 -107.2(2) ?
N1 Cu1 N12 C11 169.6(3) ?
P2 Cu1 N12 C11 -81.5(3) ?
P1 Cu1 N12 C11 60.3(3) ?
C31 P1 C21 C22 9.1(3) ?
C41 P1 C21 C22 -99.6(3) ?
Cu1 P1 C21 C22 136.1(3) ?
C31 P1 C21 C26 -171.6(3) ?
C41 P1 C21 C26 79.7(3) ?
Cu1 P1 C21 C26 -44.6(3) ?
C26 C21 C22 C23 -0.1(6) ?
P1 C21 C22 C23 179.1(3) ?
C21 C22 C23 C24 -1.4(7) ?
C22 C23 C24 C25 1.9(7) ?
C23 C24 C25 C26 -0.8(7) ?
C24 C25 C26 C21 -0.7(6) ?
C22 C21 C26 C25 1.1(5) ?
P1 C21 C26 C25 -178.2(3) ?
C21 P1 C31 C32 67.5(3) ?
C41 P1 C31 C32 175.0(3) ?
Cu1 P1 C31 C32 -58.5(3) ?
C21 P1 C31 C36 -117.3(3) ?
C41 P1 C31 C36 -9.8(3) ?
Cu1 P1 C31 C36 116.7(3) ?
C36 C31 C32 C33 -0.5(5) ?
P1 C31 C32 C33 174.9(3) ?
C31 C32 C33 C34 0.1(6) ?
C32 C33 C34 C35 0.4(6) ?
C33 C34 C35 C36 -0.5(7) ?
C34 C35 C36 C31 0.2(6) ?
C32 C31 C36 C35 0.3(5) ?
P1 C31 C36 C35 -174.8(3) ?
C21 P1 C41 C42 -140.2(3) ?
C31 P1 C41 C42 111.3(3) ?
Cu1 P1 C41 C42 -16.1(3) ?
C21 P1 C41 C46 39.2(3) ?
C31 P1 C41 C46 -69.3(3) ?
Cu1 P1 C41 C46 163.3(2) ?
C46 C41 C42 C43 0.2(6) ?
P1 C41 C42 C43 179.6(3) ?
C41 C42 C43 C44 -0.8(7) ?
C42 C43 C44 C45 1.3(8) ?
C43 C44 C45 C46 -1.2(7) ?
C44 C45 C46 C41 0.6(6) ?
C42 C41 C46 C45 -0.2(5) ?
P1 C41 C46 C45 -179.6(3) ?
C61 P2 C51 C52 110.3(3) ?
C71 P2 C51 C52 -142.3(3) ?
Cu1 P2 C51 C52 -14.7(3) ?
C61 P2 C51 C56 -68.6(3) ?
C71 P2 C51 C56 38.8(3) ?
Cu1 P2 C51 C56 166.4(2) ?
C56 C51 C52 C53 1.4(5) ?
P2 C51 C52 C53 -177.6(3) ?
C51 C52 C53 C54 -0.5(6) ?
C52 C53 C54 C55 -0.6(6) ?
C53 C54 C55 C56 0.7(6) ?
C52 C51 C56 C55 -1.2(5) ?
P2 C51 C56 C55 177.7(3) ?
C54 C55 C56 C51 0.2(6) ?
C51 P2 C61 C66 -10.6(3) ?
C71 P2 C61 C66 -116.6(3) ?
Cu1 P2 C61 C66 117.8(3) ?
C51 P2 C61 C62 173.9(3) ?
C71 P2 C61 C62 67.9(3) ?
Cu1 P2 C61 C62 -57.7(3) ?
C66 C61 C62 C63 1.2(5) ?
P2 C61 C62 C63 176.9(3) ?
C61 C62 C63 C64 -1.5(6) ?
C62 C63 C64 C65 0.8(7) ?
C63 C64 C65 C66 0.3(7) ?
C64 C65 C66 C61 -0.6(6) ?
C62 C61 C66 C65 -0.1(5) ?
P2 C61 C66 C65 -175.6(3) ?
C51 P2 C71 C76 -99.3(3) ?
C61 P2 C71 C76 7.6(3) ?
Cu1 P2 C71 C76 131.4(2) ?
C51 P2 C71 C72 79.9(3) ?
C61 P2 C71 C72 -173.2(2) ?
Cu1 P2 C71 C72 -49.4(3) ?
C76 C71 C72 C73 -0.5(5) ?
P2 C71 C72 C73 -179.8(3) ?
C71 C72 C73 C74 0.1(5) ?
C72 C73 C74 C75 0.8(6) ?
C73 C74 C75 C76 -1.3(5) ?
C72 C71 C76 C75 0.0(5) ?
P2 C71 C76 C75 179.2(3) ?
C74 C75 C76 C71 0.9(5) ?
