#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227091.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_2227091
loop_
_publ_author_name
'Wang, Rong'
'Xiao, Ye-Lan'
'Jin, Qiong-Hua'
'Zhang, Cun-Lin'
_publ_section_title
;
 [μ-1,2-Bis(diphenylphosphino)ethane-κ²P:P']bis{[1,2-bis(diphenylphosphino)ethane-κ²P,P']cyanidocopper(I)}
 methanol disolvate
;
_journal_coeditor_code           SU2196
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1032
_journal_paper_doi               10.1107/S1600536810029545
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C N)2 (C26 H24 P2)3], 2C H4 O'
_chemical_formula_moiety         'C80 H72 Cu2 N2 P6, 2(C H4 O)'
_chemical_formula_sum            'C82 H80 Cu2 N2 O2 P6'
_chemical_formula_weight         1438.38
_chemical_name_systematic
;
[μ-1,2-Bis(diphenylphosphino)ethane-κ²P:P']bis{[1,2-
bis(diphenylphosphino)ethane-κ²P,P']cyanidocopper(I)}
methanol disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.423(2)
_cell_length_b                   17.7912(16)
_cell_length_c                   17.6614(18)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.309
_cell_measurement_theta_min      2.29
_cell_volume                     7354.5(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18242
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.7318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0487
_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)+(0.0630P)²+16.0608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                4140
_reflns_number_total             6494
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2196.cif
_cod_data_source_block           I
_cod_original_cell_volume        7354.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227091
_cod_database_fobs_code          2227091
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.26534(2) 0.24069(3) 0.29813(3) 0.03662(18) Uani d . 1 . .
N N1 0.3058(2) 0.4054(3) 0.3181(3) 0.0646(13) Uani d . 1 . .
O O1 0.0834(4) 0.0342(6) 0.6565(6) 0.243(5) Uani d . 1 . .
H H1 0.1155 0.0494 0.6686 0.292 Uiso calc R 1 . .
P P1 0.28874(4) 0.17964(6) 0.40872(6) 0.0305(3) Uani d . 1 . .
P P2 0.30147(5) 0.18670(7) 0.18979(7) 0.0372(3) Uani d . 1 . .
P P3 0.17430(5) 0.21480(7) 0.25132(7) 0.0379(3) Uani d . 1 . .
C C1 0.2892(2) 0.3452(3) 0.3102(3) 0.0437(11) Uani d . 1 . .
C C2 0.28034(17) 0.2350(2) 0.4956(2) 0.0332(10) Uani d . 1 . .
H H2A 0.2907 0.2038 0.5391 0.040 Uiso calc R 1 . .
H H2B 0.3066 0.2771 0.4954 0.040 Uiso calc R 1 . .
C C3 0.25244(17) 0.0913(2) 0.4259(2) 0.0328(10) Uani d . 1 . .
C C4 0.2433(2) 0.0433(3) 0.3649(3) 0.0463(12) Uani d . 1 . .
H H4 0.2558 0.0573 0.3175 0.056 Uiso calc R 1 . .
C C5 0.2161(2) -0.0251(3) 0.3731(3) 0.0608(15) Uani d . 1 . .
H H5 0.2103 -0.0566 0.3315 0.073 Uiso calc R 1 . .
C C6 0.1977(2) -0.0462(3) 0.4427(4) 0.0640(15) Uani d . 1 . .
H H6 0.1798 -0.0924 0.4486 0.077 Uiso calc R 1 . .
C C7 0.2057(2) 0.0011(3) 0.5039(3) 0.0594(14) Uani d . 1 . .
H H7 0.1926 -0.0126 0.5510 0.071 Uiso calc R 1 . .
C C8 0.2332(2) 0.0687(3) 0.4953(3) 0.0460(12) Uani d . 1 . .
H H8 0.2389 0.0999 0.5372 0.055 Uiso calc R 1 . .
C C9 0.36466(17) 0.1560(2) 0.4211(2) 0.0359(10) Uani d . 1 . .
C C10 0.4037(2) 0.1964(3) 0.3819(3) 0.0572(14) Uani d . 1 . .
H H10 0.3912 0.2327 0.3472 0.069 Uiso calc R 1 . .
C C11 0.4621(2) 0.1835(4) 0.3935(4) 0.0745(18) Uani d . 1 . .
H H11 0.4882 0.2116 0.3670 0.089 Uiso calc R 1 . .
C C12 0.4810(2) 0.1305(4) 0.4432(3) 0.0676(17) Uani d . 1 . .
H H12 0.5200 0.1215 0.4501 0.081 Uiso calc R 1 . .
C C13 0.4429(2) 0.0898(3) 0.4834(3) 0.0628(15) Uani d . 1 . .
H H13 0.4559 0.0538 0.5181 0.075 Uiso calc R 1 . .
C C14 0.3848(2) 0.1026(3) 0.4721(3) 0.0504(13) Uani d . 1 . .
H H14 0.3590 0.0747 0.4993 0.060 Uiso calc R 1 . .
C C15 0.23651(19) 0.1723(3) 0.1290(3) 0.0456(12) Uani d . 1 . .
H H15A 0.2270 0.2188 0.1028 0.055 Uiso calc R 1 . .
H H15B 0.2441 0.1345 0.0912 0.055 Uiso calc R 1 . .
C C16 0.18567(19) 0.1475(3) 0.1747(3) 0.0438(11) Uani d . 1 . .
H H16A 0.1929 0.0979 0.1958 0.053 Uiso calc R 1 . .
H H16B 0.1516 0.1447 0.1417 0.053 Uiso calc R 1 . .
C C17 0.33868(19) 0.0963(3) 0.1854(2) 0.0412(11) Uani d . 1 . .
C C18 0.3107(2) 0.0287(3) 0.1734(3) 0.0490(12) Uani d . 1 . .
H H18 0.2711 0.0283 0.1672 0.059 Uiso calc R 1 . .
C C19 0.3406(2) -0.0385(3) 0.1706(3) 0.0584(14) Uani d . 1 . .
H H19 0.3209 -0.0833 0.1623 0.070 Uiso calc R 1 . .
C C20 0.3982(3) -0.0392(3) 0.1797(3) 0.0651(16) Uani d . 1 . .
H H20 0.4181 -0.0844 0.1777 0.078 Uiso calc R 1 . .
C C21 0.4273(2) 0.0267(4) 0.1920(4) 0.0714(17) Uani d . 1 . .
H H21 0.4670 0.0264 0.1980 0.086 Uiso calc R 1 . .
C C22 0.3977(2) 0.0938(3) 0.1953(3) 0.0593(14) Uani d . 1 . .
H H22 0.4177 0.1382 0.2045 0.071 Uiso calc R 1 . .
C C23 0.3481(2) 0.2435(3) 0.1316(3) 0.0455(12) Uani d . 1 . .
C C24 0.3554(2) 0.2283(3) 0.0564(3) 0.0606(14) Uani d . 1 . .
H H24 0.3343 0.1901 0.0328 0.073 Uiso calc R 1 . .
C C25 0.3935(3) 0.2691(4) 0.0156(4) 0.0784(19) Uani d . 1 . .
H H25 0.3973 0.2592 -0.0357 0.094 Uiso calc R 1 . .
C C26 0.4252(3) 0.3234(4) 0.0498(4) 0.082(2) Uani d . 1 . .
H H26 0.4515 0.3501 0.0222 0.099 Uiso calc R 1 . .
C C27 0.4192(2) 0.3396(3) 0.1245(4) 0.0757(18) Uani d . 1 . .
H H27 0.4411 0.3772 0.1478 0.091 Uiso calc R 1 . .
C C28 0.3801(2) 0.2995(3) 0.1655(3) 0.0556(14) Uani d . 1 . .
H H28 0.3755 0.3106 0.2164 0.067 Uiso calc R 1 . .
C C29 0.11966(19) 0.1722(3) 0.3079(3) 0.0464(12) Uani d . 1 . .
C C30 0.0944(3) 0.1036(3) 0.2908(4) 0.0761(18) Uani d . 1 . .
H H30 0.1061 0.0757 0.2496 0.091 Uiso calc R 1 . .
C C31 0.0515(3) 0.0769(4) 0.3358(5) 0.101(2) Uani d . 1 . .
H H31 0.0338 0.0313 0.3240 0.122 Uiso calc R 1 . .
C C32 0.0350(3) 0.1166(4) 0.3970(4) 0.098(2) Uani d . 1 . .
H H32 0.0069 0.0974 0.4274 0.117 Uiso calc R 1 . .
C C33 0.0592(3) 0.1842(4) 0.4141(4) 0.084(2) Uani d . 1 . .
H H33 0.0473 0.2115 0.4555 0.101 Uiso calc R 1 . .
C C34 0.1015(2) 0.2122(3) 0.3699(3) 0.0597(14) Uani d . 1 . .
H H34 0.1180 0.2584 0.3817 0.072 Uiso calc R 1 . .
C C35 0.13433(19) 0.2891(3) 0.2004(3) 0.0423(11) Uani d . 1 . .
C C36 0.1637(2) 0.3484(3) 0.1707(3) 0.0548(13) Uani d . 1 . .
H H36 0.2032 0.3509 0.1779 0.066 Uiso calc R 1 . .
C C37 0.1351(3) 0.4045(3) 0.1302(3) 0.0707(17) Uani d . 1 . .
H H37 0.1554 0.4440 0.1096 0.085 Uiso calc R 1 . .
C C38 0.0765(3) 0.4017(3) 0.1204(3) 0.0716(17) Uani d . 1 . .
H H38 0.0573 0.4398 0.0940 0.086 Uiso calc R 1 . .
C C39 0.0469(2) 0.3436(3) 0.1492(3) 0.0648(16) Uani d . 1 . .
H H39 0.0073 0.3419 0.1419 0.078 Uiso calc R 1 . .
C C40 0.0750(2) 0.2864(3) 0.1895(3) 0.0530(13) Uani d . 1 . .
H H40 0.0544 0.2467 0.2090 0.064 Uiso calc R 1 . .
C C41 0.0678(5) 0.0611(8) 0.5868(8) 0.200(6) Uani d . 1 . .
H H41A 0.0315 0.0859 0.5890 0.300 Uiso calc R 1 . .
H H41B 0.0648 0.0202 0.5514 0.300 Uiso calc R 1 . .
H H41C 0.0960 0.0961 0.5707 0.300 Uiso calc R 1 . .
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Cu1 P1 . . 107.59(14) ?
C1 Cu1 P3 . . 119.11(14) ?
P1 Cu1 P3 . . 113.60(5) ?
C1 Cu1 P2 . . 111.79(14) ?
P1 Cu1 P2 . . 115.07(5) ?
P3 Cu1 P2 . . 89.03(4) ?
C41 O1 H1 . . 109.5 ?
C3 P1 C9 . . 103.88(19) ?
C3 P1 C2 . . 104.93(19) ?
C9 P1 C2 . . 99.06(18) ?
C3 P1 Cu1 . . 117.12(14) ?
C9 P1 Cu1 . . 114.28(15) ?
C2 P1 Cu1 . . 115.39(14) ?
C17 P2 C23 . . 99.5(2) ?
C17 P2 C15 . . 103.7(2) ?
C23 P2 C15 . . 104.3(2) ?
C17 P2 Cu1 . . 125.84(15) ?
C23 P2 Cu1 . . 118.46(16) ?
C15 P2 Cu1 . . 102.56(15) ?
C29 P3 C16 . . 105.0(2) ?
C29 P3 C35 . . 102.3(2) ?
C16 P3 C35 . . 101.2(2) ?
C29 P3 Cu1 . . 123.19(17) ?
C16 P3 Cu1 . . 103.70(15) ?
C35 P3 Cu1 . . 118.66(16) ?
N1 C1 Cu1 . . 176.6(5) ?
C2 C2 P1 7_556 . 113.6(4) ?
C2 C2 H2A 7_556 . 108.8 ?
P1 C2 H2A . . 108.8 ?
C2 C2 H2B 7_556 . 108.8 ?
P1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
C8 C3 C4 . . 117.7(4) ?
C8 C3 P1 . . 124.8(3) ?
C4 C3 P1 . . 117.5(3) ?
C5 C4 C3 . . 121.2(5) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C6 C5 C4 . . 119.9(5) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C5 C6 C7 . . 119.8(5) ?
C5 C6 H6 . . 120.1 ?
C7 C6 H6 . . 120.1 ?
C8 C7 C6 . . 119.9(5) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 C8 C3 . . 121.5(5) ?
C7 C8 H8 . . 119.2 ?
C3 C8 H8 . . 119.2 ?
C10 C9 C14 . . 118.2(4) ?
C10 C9 P1 . . 118.9(4) ?
C14 C9 P1 . . 122.8(3) ?
C9 C10 C11 . . 120.6(5) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C12 C11 C10 . . 120.4(5) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C13 . . 120.1(5) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 119.7(5) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C9 C14 C13 . . 121.0(5) ?
C9 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C16 C15 P2 . . 112.0(3) ?
C16 C15 H15A . . 109.2 ?
P2 C15 H15A . . 109.2 ?
C16 C15 H15B . . 109.2 ?
P2 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
C15 C16 P3 . . 109.8(3) ?
C15 C16 H16A . . 109.7 ?
P3 C16 H16A . . 109.7 ?
C15 C16 H16B . . 109.7 ?
P3 C16 H16B . . 109.7 ?
H16A C16 H16B . . 108.2 ?
C18 C17 C22 . . 117.1(4) ?
C18 C17 P2 . . 123.1(4) ?
C22 C17 P2 . . 119.7(4) ?
C17 C18 C19 . . 121.2(5) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C20 C19 C18 . . 120.4(5) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C21 . . 119.9(5) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C20 C21 C22 . . 119.9(5) ?
C20 C21 H21 . . 120.1 ?
C22 C21 H21 . . 120.1 ?
C21 C22 C17 . . 121.5(5) ?
C21 C22 H22 . . 119.3 ?
C17 C22 H22 . . 119.3 ?
C28 C23 C24 . . 118.8(5) ?
C28 C23 P2 . . 118.9(4) ?
C24 C23 P2 . . 122.2(4) ?
C23 C24 C25 . . 120.7(6) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C26 C25 C24 . . 120.1(6) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C25 C26 C27 . . 120.6(6) ?
C25 C26 H26 . . 119.7 ?
C27 C26 H26 . . 119.7 ?
C26 C27 C28 . . 119.5(6) ?
C26 C27 H27 . . 120.2 ?
C28 C27 H27 . . 120.2 ?
C23 C28 C27 . . 120.4(6) ?
C23 C28 H28 . . 119.8 ?
C27 C28 H28 . . 119.8 ?
C30 C29 C34 . . 118.9(5) ?
C30 C29 P3 . . 123.5(4) ?
C34 C29 P3 . . 117.6(4) ?
C29 C30 C31 . . 119.3(6) ?
C29 C30 H30 . . 120.3 ?
C31 C30 H30 . . 120.3 ?
C32 C31 C30 . . 120.7(7) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C33 C32 C31 . . 120.5(6) ?
C33 C32 H32 . . 119.7 ?
C31 C32 H32 . . 119.7 ?
C32 C33 C34 . . 119.8(6) ?
C32 C33 H33 . . 120.1 ?
C34 C33 H33 . . 120.1 ?
C33 C34 C29 . . 120.8(6) ?
C33 C34 H34 . . 119.6 ?
C29 C34 H34 . . 119.6 ?
C36 C35 C40 . . 118.9(4) ?
C36 C35 P3 . . 119.1(4) ?
C40 C35 P3 . . 122.0(4) ?
C35 C36 C37 . . 120.6(5) ?
C35 C36 H36 . . 119.7 ?
C37 C36 H36 . . 119.7 ?
C38 C37 C36 . . 119.9(6) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C39 C38 C37 . . 120.3(5) ?
C39 C38 H38 . . 119.9 ?
C37 C38 H38 . . 119.9 ?
C38 C39 C40 . . 120.6(5) ?
C38 C39 H39 . . 119.7 ?
C40 C39 H39 . . 119.7 ?
C39 C40 C35 . . 119.7(5) ?
C39 C40 H40 . . 120.2 ?
C35 C40 H40 . . 120.2 ?
O1 C41 H41A . . 109.5 ?
O1 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
O1 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 C1 . 1.951(6) ?
Cu1 P1 . 2.2832(12) ?
Cu1 P3 . 2.3041(13) ?
Cu1 P2 . 2.3291(12) ?
N1 C1 . 1.146(6) ?
O1 C41 . 1.358(12) ?
O1 H1 . 0.8200 ?
P1 C3 . 1.818(4) ?
P1 C9 . 1.832(4) ?
P1 C2 . 1.840(4) ?
P2 C17 . 1.832(5) ?
P2 C23 . 1.833(5) ?
P2 C15 . 1.846(5) ?
P3 C29 . 1.818(5) ?
P3 C16 . 1.835(5) ?
P3 C35 . 1.835(5) ?
C2 C2 7_556 1.532(8) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C8 . 1.382(6) ?
C3 C4 . 1.386(6) ?
C4 C5 . 1.384(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.371(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.375(7) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.372(6) ?
C9 C14 . 1.381(6) ?
C10 C11 . 1.394(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.352(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.368(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.387(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.529(6) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.381(6) ?
C17 C22 . 1.387(6) ?
C18 C19 . 1.388(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.355(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.370(8) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.383(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C28 . 1.370(7) ?
C23 C24 . 1.372(7) ?
C24 C25 . 1.375(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.348(9) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.363(9) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.387(7) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.384(7) ?
C29 C34 . 1.386(7) ?
C30 C31 . 1.391(8) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.360(9) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.358(9) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.377(8) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 C36 . 1.374(7) ?
C35 C40 . 1.396(6) ?
C36 C37 . 1.387(7) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.376(8) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.355(8) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.393(7) ?
C39 H39 . 0.9300 ?
C40 H40 . 0.9300 ?
C41 H41A . 0.9600 ?
C41 H41B . 0.9600 ?
C41 H41C . 0.9600 ?
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
O1 H1 N1 7_556 0.82 2.02 2.829(11) 171 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Cu1 P1 C3 . . . . 160.9(2) ?
P3 Cu1 P1 C3 . . . . 26.84(16) ?
P2 Cu1 P1 C3 . . . . -73.77(16) ?
C1 Cu1 P1 C9 . . . . -77.3(2) ?
P3 Cu1 P1 C9 . . . . 148.63(15) ?
P2 Cu1 P1 C9 . . . . 48.02(16) ?
C1 Cu1 P1 C2 . . . . 36.6(2) ?
P3 Cu1 P1 C2 . . . . -97.46(15) ?
P2 Cu1 P1 C2 . . . . 161.93(15) ?
C1 Cu1 P2 C17 . . . . 130.6(2) ?
P1 Cu1 P2 C17 . . . . 7.5(2) ?
P3 Cu1 P2 C17 . . . . -108.3(2) ?
C1 Cu1 P2 C23 . . . . 2.0(2) ?
P1 Cu1 P2 C23 . . . . -121.14(18) ?
P3 Cu1 P2 C23 . . . . 123.13(18) ?
C1 Cu1 P2 C15 . . . . -112.1(2) ?
P1 Cu1 P2 C15 . . . . 124.81(16) ?
P3 Cu1 P2 C15 . . . . 9.07(16) ?
C1 Cu1 P3 C29 . . . . -112.1(2) ?
P1 Cu1 P3 C29 . . . . 16.2(2) ?
P2 Cu1 P3 C29 . . . . 133.3(2) ?
C1 Cu1 P3 C16 . . . . 129.4(2) ?
P1 Cu1 P3 C16 . . . . -102.25(17) ?
P2 Cu1 P3 C16 . . . . 14.82(17) ?
C1 Cu1 P3 C35 . . . . 18.2(2) ?
P1 Cu1 P3 C35 . . . . 146.56(17) ?
P2 Cu1 P3 C35 . . . . -96.37(17) ?
C3 P1 C2 C2 . . . 7_556 -72.9(4) ?
C9 P1 C2 C2 . . . 7_556 -180.0(4) ?
Cu1 P1 C2 C2 . . . 7_556 57.6(4) ?
C9 P1 C3 C8 . . . . 92.8(4) ?
C2 P1 C3 C8 . . . . -10.7(4) ?
Cu1 P1 C3 C8 . . . . -140.2(3) ?
C9 P1 C3 C4 . . . . -87.4(4) ?
C2 P1 C3 C4 . . . . 169.1(3) ?
Cu1 P1 C3 C4 . . . . 39.7(4) ?
C8 C3 C4 C5 . . . . -0.2(7) ?
P1 C3 C4 C5 . . . . 179.9(4) ?
C3 C4 C5 C6 . . . . -0.1(8) ?
C4 C5 C6 C7 . . . . 0.9(8) ?
C5 C6 C7 C8 . . . . -1.3(8) ?
C6 C7 C8 C3 . . . . 1.0(8) ?
C4 C3 C8 C7 . . . . -0.2(7) ?
P1 C3 C8 C7 . . . . 179.6(4) ?
C3 P1 C9 C10 . . . . 151.4(4) ?
C2 P1 C9 C10 . . . . -100.6(4) ?
Cu1 P1 C9 C10 . . . . 22.6(4) ?
C3 P1 C9 C14 . . . . -33.0(4) ?
C2 P1 C9 C14 . . . . 74.9(4) ?
Cu1 P1 C9 C14 . . . . -161.8(3) ?
C14 C9 C10 C11 . . . . 0.0(8) ?
P1 C9 C10 C11 . . . . 175.7(4) ?
C9 C10 C11 C12 . . . . 0.6(9) ?
C10 C11 C12 C13 . . . . -1.1(9) ?
C11 C12 C13 C14 . . . . 1.0(9) ?
C10 C9 C14 C13 . . . . -0.1(7) ?
P1 C9 C14 C13 . . . . -175.7(4) ?
C12 C13 C14 C9 . . . . -0.4(8) ?
C17 P2 C15 C16 . . . . 93.9(3) ?
C23 P2 C15 C16 . . . . -162.3(3) ?
Cu1 P2 C15 C16 . . . . -38.3(3) ?
P2 C15 C16 P3 . . . . 54.5(4) ?
C29 P3 C16 C15 . . . . -172.6(3) ?
C35 P3 C16 C15 . . . . 81.3(3) ?
Cu1 P3 C16 C15 . . . . -42.1(3) ?
C23 P2 C17 C18 . . . . -135.9(4) ?
C15 P2 C17 C18 . . . . -28.6(4) ?
Cu1 P2 C17 C18 . . . . 88.2(4) ?
C23 P2 C17 C22 . . . . 45.0(4) ?
C15 P2 C17 C22 . . . . 152.3(4) ?
Cu1 P2 C17 C22 . . . . -90.8(4) ?
C22 C17 C18 C19 . . . . -0.9(7) ?
P2 C17 C18 C19 . . . . -179.9(4) ?
C17 C18 C19 C20 . . . . 0.2(8) ?
C18 C19 C20 C21 . . . . 0.1(9) ?
C19 C20 C21 C22 . . . . 0.3(9) ?
C20 C21 C22 C17 . . . . -1.1(9) ?
C18 C17 C22 C21 . . . . 1.3(8) ?
P2 C17 C22 C21 . . . . -179.6(4) ?
C17 P2 C23 C28 . . . . -112.0(4) ?
C15 P2 C23 C28 . . . . 141.1(4) ?
Cu1 P2 C23 C28 . . . . 28.0(4) ?
C17 P2 C23 C24 . . . . 63.0(4) ?
C15 P2 C23 C24 . . . . -43.9(5) ?
Cu1 P2 C23 C24 . . . . -157.0(4) ?
C28 C23 C24 C25 . . . . -0.8(8) ?
P2 C23 C24 C25 . . . . -175.8(4) ?
C23 C24 C25 C26 . . . . 1.7(9) ?
C24 C25 C26 C27 . . . . -1.4(10) ?
C25 C26 C27 C28 . . . . 0.3(10) ?
C24 C23 C28 C27 . . . . -0.3(8) ?
P2 C23 C28 C27 . . . . 174.8(4) ?
C26 C27 C28 C23 . . . . 0.6(9) ?
C16 P3 C29 C30 . . . . -0.7(5) ?
C35 P3 C29 C30 . . . . 104.6(5) ?
Cu1 P3 C29 C30 . . . . -118.6(5) ?
C16 P3 C29 C34 . . . . -178.7(4) ?
C35 P3 C29 C34 . . . . -73.4(4) ?
Cu1 P3 C29 C34 . . . . 63.4(4) ?
C34 C29 C30 C31 . . . . 0.3(9) ?
P3 C29 C30 C31 . . . . -177.6(5) ?
C29 C30 C31 C32 . . . . -1.3(12) ?
C30 C31 C32 C33 . . . . 1.7(13) ?
C31 C32 C33 C34 . . . . -1.0(12) ?
C32 C33 C34 C29 . . . . 0.0(10) ?
C30 C29 C34 C33 . . . . 0.3(9) ?
P3 C29 C34 C33 . . . . 178.4(5) ?
C29 P3 C35 C36 . . . . 159.4(4) ?
C16 P3 C35 C36 . . . . -92.4(4) ?
Cu1 P3 C35 C36 . . . . 20.2(4) ?
C29 P3 C35 C40 . . . . -22.0(4) ?
C16 P3 C35 C40 . . . . 86.2(4) ?
Cu1 P3 C35 C40 . . . . -161.3(3) ?
C40 C35 C36 C37 . . . . -0.3(8) ?
P3 C35 C36 C37 . . . . 178.3(4) ?
C35 C36 C37 C38 . . . . 1.0(9) ?
C36 C37 C38 C39 . . . . -1.1(9) ?
C37 C38 C39 C40 . . . . 0.6(9) ?
C38 C39 C40 C35 . . . . 0.1(8) ?
C36 C35 C40 C39 . . . . -0.2(7) ?
P3 C35 C40 C39 . . . . -178.8(4) ?
