#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/48/2204884.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_2204884
loop_
_publ_author_name
'Yu, Mingming'
'Li, Zhanxian'
'Fu, Wenfu'
'Zhang, Junfeng'
_publ_section_title
;μ-4,4'-Di-4-pyridyldiazene-κ²N:N'-bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-κP³]copper(I)}
 bis(tetrafluoroborate) dichloromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_page_last               m100
_journal_paper_doi               10.1107/S1600536804031903
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C10 H4 N4) (C41 H39 P3)2] (B F4)2, C H2 Cl2'
_chemical_formula_moiety         'C92 H86 Cu2 N4 P6, 2B F4-, C H2 Cl2'
_chemical_formula_sum            'C93 H88 B2 Cl2 Cu2 F8 N4 P6'
_chemical_formula_weight         1819.09
_chemical_name_systematic
;
μ-4,4'-Di-4-pyridyldiazene-κ²N:N'-
bis{[1,1,1-tris(diphenylphosphinomethyl)ethane-\kP³]copper(I)}
bis(tetrafluoroboride) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.768(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.029(11)
_cell_length_b                   12.985(9)
_cell_length_c                   21.106(14)
_cell_measurement_reflns_used    933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      3.35
_cell_volume                     4267(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23889
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.882515
_exptl_absorpt_correction_T_min  0.833678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8715
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0727P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                4513
_reflns_number_total             8715
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6133.cif
_cod_data_source_block           publication_text
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204884
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_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_type_symbol
Cu1 0.31419(4) 0.91277(5) 0.34514(3) 0.0329(2) Uani d . 1 Cu
P1 0.16792(8) 0.88993(11) 0.29806(7) 0.0305(3) Uani d . 1 P
P2 0.33827(9) 0.99731(11) 0.25460(7) 0.0309(3) Uani d . 1 P
P3 0.30151(9) 1.06800(11) 0.39745(7) 0.0318(4) Uani d . 1 P
N1 0.3836(3) 0.7904(3) 0.3945(2) 0.0328(11) Uani d . 1 N
N2 0.5210(3) 0.5320(3) 0.4881(2) 0.0380(11) Uani d . 1 N
C1 0.3420(3) 0.7055(4) 0.4073(3) 0.0384(14) Uani d . 1 C
H1 0.2823 0.7053 0.3948 0.046 Uiso calc R 1 H
C2 0.3826(3) 0.6190(4) 0.4376(3) 0.0361(14) Uani d . 1 C
H2 0.3508 0.5623 0.4453 0.043 Uiso calc R 1 H
C3 0.4710(3) 0.6179(4) 0.4565(3) 0.0331(13) Uani d . 1 C
C4 0.5149(3) 0.7035(4) 0.4435(3) 0.0390(14) Uani d . 1 C
H4 0.5746 0.7049 0.4552 0.047 Uiso calc R 1 H
C5 0.4694(3) 0.7868(4) 0.4132(3) 0.0422(15) Uani d . 1 C
H5 0.5001 0.8441 0.4052 0.051 Uiso calc R 1 H
C6 0.1008(3) 0.8840(4) 0.3574(3) 0.0306(12) Uani d . 1 C
C7 0.1386(4) 0.8817(5) 0.4229(3) 0.0489(16) Uani d . 1 C
H7 0.1982 0.8820 0.4366 0.059 Uiso calc R 1 H
C8 0.0899(5) 0.8787(6) 0.4691(3) 0.065(2) Uani d . 1 C
H8 0.1168 0.8791 0.5133 0.078 Uiso calc R 1 H
C9 0.0027(4) 0.8753(5) 0.4496(3) 0.0567(18) Uani d . 1 C
H9 -0.0302 0.8722 0.4804 0.068 Uiso calc R 1 H
C10 -0.0360(4) 0.8763(5) 0.3845(3) 0.0491(17) Uani d . 1 C
H10 -0.0956 0.8737 0.3711 0.059 Uiso calc R 1 H
C11 0.0120(3) 0.8812(4) 0.3383(3) 0.0399(14) Uani d . 1 C
H11 -0.0154 0.8827 0.2942 0.048 Uiso calc R 1 H
C12 0.1176(3) 0.7931(4) 0.2379(3) 0.0309(13) Uani d . 1 C
C13 0.0563(3) 0.8156(5) 0.1816(3) 0.0409(14) Uani d . 1 C
H13 0.0372 0.8830 0.1737 0.049 Uiso calc R 1 H
C14 0.0229(4) 0.7403(5) 0.1371(3) 0.0509(17) Uani d . 1 C
H14 -0.0181 0.7577 0.0994 0.061 Uiso calc R 1 H
C15 0.0490(4) 0.6409(5) 0.1473(3) 0.0566(18) Uani d . 1 C
H15 0.0268 0.5904 0.1166 0.068 Uiso calc R 1 H
C16 0.1095(4) 0.6156(5) 0.2043(3) 0.0566(18) Uani d . 1 C
H16 0.1273 0.5476 0.2124 0.068 Uiso calc R 1 H
C17 0.1428(4) 0.6911(5) 0.2487(3) 0.0431(15) Uani d . 1 C
H17 0.1831 0.6735 0.2867 0.052 Uiso calc R 1 H
C18 0.1352(3) 1.0092(4) 0.2521(2) 0.0332(13) Uani d . 1 C
H18A 0.1352 0.9956 0.2070 0.040 Uiso calc R 1 H
H18B 0.0762 1.0229 0.2535 0.040 Uiso calc R 1 H
C19 0.1865(3) 1.1093(4) 0.2721(2) 0.0311(13) Uani d . 1 C
C20 0.1297(4) 1.1986(5) 0.2390(3) 0.0506(17) Uani d . 1 C
H20A 0.1128 1.1867 0.1928 0.076 Uiso calc R 1 H
H20B 0.1613 1.2620 0.2474 0.076 Uiso calc R 1 H
H20C 0.0794 1.2030 0.2562 0.076 Uiso calc R 1 H
C21 0.2694(3) 1.1135(4) 0.2462(3) 0.0361(13) Uani d . 1 C
H21A 0.3045 1.1697 0.2683 0.043 Uiso calc R 1 H
H21B 0.2527 1.1311 0.2003 0.043 Uiso calc R 1 H
C22 0.3011(3) 0.9366(4) 0.1750(3) 0.0344(13) Uani d . 1 C
C23 0.2916(4) 0.9928(5) 0.1173(3) 0.0493(16) Uani d . 1 C
H23 0.3072 1.0620 0.1192 0.059 Uiso calc R 1 H
C24 0.2598(4) 0.9472(7) 0.0578(3) 0.067(2) Uani d . 1 C
H24 0.2544 0.9855 0.0198 0.080 Uiso calc R 1 H
C25 0.2360(4) 0.8462(7) 0.0540(4) 0.072(2) Uani d . 1 C
H25 0.2135 0.8163 0.0134 0.086 Uiso calc R 1 H
C26 0.2451(4) 0.7885(6) 0.1094(4) 0.064(2) Uani d . 1 C
H26 0.2295 0.7194 0.1067 0.077 Uiso calc R 1 H
C27 0.2780(3) 0.8341(5) 0.1701(3) 0.0414(15) Uani d . 1 C
H27 0.2844 0.7949 0.2078 0.050 Uiso calc R 1 H
C28 0.4436(3) 1.0447(4) 0.2473(2) 0.0316(13) Uani d . 1 C
C29 0.5061(4) 0.9717(5) 0.2491(3) 0.0546(17) Uani d . 1 C
H29 0.4933 0.9027 0.2538 0.065 Uiso calc R 1 H
C30 0.5879(4) 0.9987(6) 0.2440(3) 0.0558(18) Uani d . 1 C
H30 0.6293 0.9480 0.2457 0.067 Uiso calc R 1 H
C31 0.6076(4) 1.0982(6) 0.2364(3) 0.0517(17) Uani d . 1 C
H31 0.6622 1.1168 0.2325 0.062 Uiso calc R 1 H
C32 0.5462(4) 1.1703(6) 0.2348(3) 0.064(2) Uani d . 1 C
H32 0.5599 1.2392 0.2303 0.076 Uiso calc R 1 H
C33 0.4644(4) 1.1457(5) 0.2394(3) 0.0538(17) Uani d . 1 C
H33 0.4234 1.1971 0.2372 0.065 Uiso calc R 1 H
C34 0.2046(3) 1.1279(4) 0.3465(2) 0.0335(13) Uani d . 1 C
H34A 0.1555 1.1034 0.3615 0.040 Uiso calc R 1 H
H34B 0.2085 1.2016 0.3540 0.040 Uiso calc R 1 H
C35 0.3880(3) 1.1605(4) 0.3966(3) 0.0332(13) Uani d . 1 C
C36 0.3729(4) 1.2654(4) 0.3852(3) 0.0403(14) Uani d . 1 C
H36 0.3173 1.2912 0.3782 0.048 Uiso calc R 1 H
C37 0.4399(4) 1.3305(5) 0.3841(3) 0.0455(15) Uani d . 1 C
H37 0.4290 1.4003 0.3762 0.055 Uiso calc R 1 H
C38 0.5223(4) 1.2952(5) 0.3945(3) 0.0510(17) Uani d . 1 C
H38 0.5669 1.3404 0.3935 0.061 Uiso calc R 1 H
C39 0.5388(4) 1.1913(5) 0.4064(3) 0.0519(17) Uani d . 1 C
H39 0.5947 1.1665 0.4137 0.062 Uiso calc R 1 H
C40 0.4717(4) 1.1246(5) 0.4075(3) 0.0442(15) Uani d . 1 C
H40 0.4829 1.0550 0.4155 0.053 Uiso calc R 1 H
C41 0.2857(3) 1.0908(4) 0.4797(3) 0.0364(13) Uani d . 1 C
C42 0.3190(4) 1.0208(5) 0.5277(3) 0.0594(19) Uani d . 1 C
H42 0.3461 0.9619 0.5174 0.071 Uiso calc R 1 H
C43 0.3128(5) 1.0363(7) 0.5912(3) 0.080(2) Uani d . 1 C
H43 0.3354 0.9880 0.6232 0.096 Uiso calc R 1 H
C44 0.2734(5) 1.1224(7) 0.6069(3) 0.070(2) Uani d . 1 C
H44 0.2694 1.1330 0.6496 0.084 Uiso calc R 1 H
C45 0.2402(4) 1.1926(6) 0.5599(4) 0.063(2) Uani d . 1 C
H45 0.2134 1.2513 0.5707 0.076 Uiso calc R 1 H
C46 0.2459(4) 1.1776(5) 0.4964(3) 0.0528(17) Uani d . 1 C
H46 0.2228 1.2261 0.4646 0.063 Uiso calc R 1 H
B1 0.1798(6) 0.4621(7) 0.3609(5) 0.065(2) Uani d . 1 B
F1 0.1845(3) 0.5558(4) 0.3909(2) 0.1057(16) Uani d . 1 F
F2 0.2378(3) 0.4595(5) 0.3235(3) 0.132(2) Uani d . 1 F
F3 0.1016(4) 0.4554(6) 0.3221(3) 0.154(3) Uani d . 1 F
F4 0.1938(4) 0.3884(4) 0.4065(3) 0.143(2) Uani d . 1 F
C47 0.0280(17) 0.0044(19) -0.0277(9) 0.166(10) Uani d PDU 0.50 C
Cl1 0.0391(4) 0.0809(4) 0.0425(3) 0.240(2) Uani d DU 1 Cl
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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
N1 Cu1 P2 . . 127.11(13) ?
N1 Cu1 P3 . . 121.46(13) yes
P2 Cu1 P3 . . 91.80(7) yes
N1 Cu1 P1 . . 118.74(13) yes
P2 Cu1 P1 . . 93.25(6) yes
P3 Cu1 P1 . . 96.85(6) yes
C12 P1 C18 . . 101.0(2) ?
C12 P1 C6 . . 102.2(2) ?
C18 P1 C6 . . 104.8(2) ?
C12 P1 Cu1 . . 127.83(17) ?
C18 P1 Cu1 . . 104.41(17) ?
C6 P1 Cu1 . . 113.99(18) ?
C22 P2 C28 . . 99.9(2) ?
C22 P2 C21 . . 102.0(2) ?
C28 P2 C21 . . 104.9(2) ?
C22 P2 Cu1 . . 118.28(19) ?
C28 P2 Cu1 . . 124.41(18) ?
C21 P2 Cu1 . . 104.63(17) ?
C41 P3 C35 . . 100.2(2) ?
C41 P3 C34 . . 101.4(2) ?
C35 P3 C34 . . 104.6(3) ?
C41 P3 Cu1 . . 129.4(2) ?
C35 P3 Cu1 . . 114.20(18) ?
C34 P3 Cu1 . . 104.21(18) ?
C5 N1 C1 . . 115.8(5) ?
C5 N1 Cu1 . . 124.5(4) ?
C1 N1 Cu1 . . 119.7(4) ?
N2 N2 C3 3_666 . 114.1(5) yes
N1 C1 C2 . . 123.9(5) ?
N1 C1 H1 . . 118.0 ?
C2 C1 H1 . . 118.0 ?
C1 C2 C3 . . 118.9(5) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C4 C3 C2 . . 118.3(5) ?
C4 C3 N2 . . 117.5(5) ?
C2 C3 N2 . . 124.2(5) ?
C5 C4 C3 . . 119.2(5) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N1 C5 C4 . . 124.0(5) ?
N1 C5 H5 . . 118.0 ?
C4 C5 H5 . . 118.0 ?
C7 C6 C11 . . 118.0(5) ?
C7 C6 P1 . . 119.9(4) ?
C11 C6 P1 . . 122.1(4) ?
C6 C7 C8 . . 121.4(6) ?
C6 C7 H7 . . 119.3 ?
C8 C7 H7 . . 119.3 ?
C9 C8 C7 . . 119.9(6) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C8 C9 C10 . . 119.4(6) ?
C8 C9 H9 . . 120.3 ?
C10 C9 H9 . . 120.3 ?
C9 C10 C11 . . 121.0(6) ?
C9 C10 H10 . . 119.5 ?
C11 C10 H10 . . 119.5 ?
C10 C11 C6 . . 120.2(6) ?
C10 C11 H11 . . 119.9 ?
C6 C11 H11 . . 119.9 ?
C13 C12 C17 . . 117.5(5) ?
C13 C12 P1 . . 123.9(4) ?
C17 C12 P1 . . 118.6(4) ?
C14 C13 C12 . . 121.4(6) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C15 C14 C13 . . 120.8(6) ?
C15 C14 H14 . . 119.6 ?
C13 C14 H14 . . 119.6 ?
C14 C15 C16 . . 119.1(6) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
C17 C16 C15 . . 119.9(6) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C12 . . 121.3(5) ?
C16 C17 H17 . . 119.3 ?
C12 C17 H17 . . 119.3 ?
C19 C18 P1 . . 120.0(3) ?
C19 C18 H18A . . 107.3 ?
P1 C18 H18A . . 107.3 ?
C19 C18 H18B . . 107.3 ?
P1 C18 H18B . . 107.3 ?
H18A C18 H18B . . 106.9 ?
C20 C19 C18 . . 107.0(4) ?
C20 C19 C34 . . 107.0(4) ?
C18 C19 C34 . . 111.6(4) ?
C20 C19 C21 . . 106.2(4) ?
C18 C19 C21 . . 112.2(4) ?
C34 C19 C21 . . 112.4(4) ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C19 C21 P2 . . 118.6(4) ?
C19 C21 H21A . . 107.7 ?
P2 C21 H21A . . 107.7 ?
C19 C21 H21B . . 107.7 ?
P2 C21 H21B . . 107.7 ?
H21A C21 H21B . . 107.1 ?
C27 C22 C23 . . 118.0(5) ?
C27 C22 P2 . . 120.6(5) ?
C23 C22 P2 . . 121.4(4) ?
C24 C23 C22 . . 120.7(7) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C25 C24 C23 . . 120.5(7) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.3(7) ?
C24 C25 H25 . . 119.8 ?
C26 C25 H25 . . 119.8 ?
C25 C26 C27 . . 119.6(7) ?
C25 C26 H26 . . 120.2 ?
C27 C26 H26 . . 120.2 ?
C22 C27 C26 . . 120.9(6) ?
C22 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
C29 C28 C33 . . 117.8(5) ?
C29 C28 P2 . . 116.5(4) ?
C33 C28 P2 . . 125.7(4) ?
C28 C29 C30 . . 121.4(6) ?
C28 C29 H29 . . 119.3 ?
C30 C29 H29 . . 119.3 ?
C31 C30 C29 . . 120.3(6) ?
C31 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
C30 C31 C32 . . 118.5(6) ?
C30 C31 H31 . . 120.8 ?
C32 C31 H31 . . 120.8 ?
C31 C32 C33 . . 122.5(6) ?
C31 C32 H32 . . 118.8 ?
C33 C32 H32 . . 118.8 ?
C28 C33 C32 . . 119.6(6) ?
C28 C33 H33 . . 120.2 ?
C32 C33 H33 . . 120.2 ?
C19 C34 P3 . . 117.2(3) ?
C19 C34 H34A . . 108.0 ?
P3 C34 H34A . . 108.0 ?
C19 C34 H34B . . 108.0 ?
P3 C34 H34B . . 108.0 ?
H34A C34 H34B . . 107.2 ?
C40 C35 C36 . . 118.6(5) ?
C40 C35 P3 . . 118.8(4) ?
C36 C35 P3 . . 122.6(4) ?
C37 C36 C35 . . 120.0(5) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C38 C37 C36 . . 121.4(6) ?
C38 C37 H37 . . 119.3 ?
C36 C37 H37 . . 119.3 ?
C37 C38 C39 . . 119.4(6) ?
C37 C38 H38 . . 120.3 ?
C39 C38 H38 . . 120.3 ?
C40 C39 C38 . . 119.8(6) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C35 . . 120.8(6) ?
C39 C40 H40 . . 119.6 ?
C35 C40 H40 . . 119.6 ?
C42 C41 C46 . . 118.3(6) ?
C42 C41 P3 . . 118.4(5) ?
C46 C41 P3 . . 123.2(5) ?
C41 C42 C43 . . 121.0(7) ?
C41 C42 H42 . . 119.5 ?
C43 C42 H42 . . 119.5 ?
C44 C43 C42 . . 120.0(7) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C45 C44 C43 . . 119.8(7) ?
C45 C44 H44 . . 120.1 ?
C43 C44 H44 . . 120.1 ?
C44 C45 C46 . . 120.6(7) ?
C44 C45 H45 . . 119.7 ?
C46 C45 H45 . . 119.7 ?
C45 C46 C41 . . 120.3(6) ?
C45 C46 H46 . . 119.9 ?
C41 C46 H46 . . 119.9 ?
F3 B1 F4 . . 111.7(8) ?
F3 B1 F2 . . 108.5(8) ?
F4 B1 F2 . . 112.3(7) ?
F3 B1 F1 . . 106.5(7) ?
F4 B1 F1 . . 108.8(8) ?
F2 B1 F1 . . 108.8(7) ?
Cl1 C47 C47 3 3 67.4(16) ?
Cl1 C47 Cl1 3 . 120.6(15) ?
C47 C47 Cl1 3 . 53.2(7) ?
C47 Cl1 C47 3 . 59.4(15) ?
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 N1 . 2.072(4) yes
Cu1 P2 . 2.3145(19) yes
Cu1 P3 . 2.330(2) yes
Cu1 P1 . 2.337(2) yes
P1 C12 . 1.832(6) ?
P1 C18 . 1.836(5) yes
P1 C6 . 1.837(5) ?
P2 C22 . 1.824(6) ?
P2 C28 . 1.838(5) ?
P2 C21 . 1.853(5) yes
P3 C41 . 1.837(5) ?
P3 C35 . 1.838(6) ?
P3 C34 . 1.838(5) yes
N1 C5 . 1.338(6) ?
N1 C1 . 1.350(7) ?
N2 N2 3_666 1.247(8) yes
N2 C3 . 1.442(6) yes
C1 C2 . 1.377(7) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.378(7) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.378(7) ?
C4 C5 . 1.375(7) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.371(8) ?
C6 C11 . 1.384(7) ?
C7 C8 . 1.387(8) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.360(9) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.367(8) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.379(8) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.381(7) ?
C12 C17 . 1.388(7) ?
C13 C14 . 1.373(8) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.359(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.395(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.373(8) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C19 . 1.542(7) yes
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.536(7) yes
C19 C34 . 1.546(7) yes
C19 C21 . 1.554(7) yes
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C27 . 1.378(8) ?
C22 C23 . 1.397(8) ?
C23 C24 . 1.372(9) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.363(10) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.367(10) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.397(9) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.373(7) ?
C28 C33 . 1.373(8) ?
C29 C30 . 1.385(8) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.348(9) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.353(9) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.377(8) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 C40 . 1.387(7) ?
C35 C36 . 1.394(7) ?
C36 C37 . 1.372(7) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.365(8) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.386(8) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.385(8) ?
C39 H39 . 0.9300 ?
C40 H40 . 0.9300 ?
C41 C42 . 1.372(8) ?
C41 C46 . 1.381(8) ?
C42 C43 . 1.381(9) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.362(10) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.359(9) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.379(8) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
B1 F3 . 1.327(10) ?
B1 F4 . 1.337(9) ?
B1 F2 . 1.356(9) ?
B1 F1 . 1.366(10) ?
C47 Cl1 3 1.52(2) ?
C47 C47 3 1.64(4) ?
C47 Cl1 . 1.757(10) ?
Cl1 C47 3 1.52(2) ?
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_4
_geom_torsion
_geom_torsion_publ_flag
N1 Cu1 P1 C12 . . -56.9(3) ?
P2 Cu1 P1 C12 . . 79.1(2) ?
P3 Cu1 P1 C12 . . 171.3(2) ?
N1 Cu1 P1 C18 . . -173.6(2) ?
P2 Cu1 P1 C18 . . -37.49(18) ?
P3 Cu1 P1 C18 . . 54.71(19) ?
N1 Cu1 P1 C6 . . 72.7(2) ?
P2 Cu1 P1 C6 . . -151.23(19) ?
P3 Cu1 P1 C6 . . -59.03(19) ?
N1 Cu1 P2 C22 . . 78.9(2) ?
P3 Cu1 P2 C22 . . -148.38(19) ?
P1 Cu1 P2 C22 . . -51.41(19) ?
N1 Cu1 P2 C28 . . -48.4(3) ?
P3 Cu1 P2 C28 . . 84.3(2) ?
P1 Cu1 P2 C28 . . -178.7(2) ?
N1 Cu1 P2 C21 . . -168.5(2) ?
P3 Cu1 P2 C21 . . -35.80(19) ?
P1 Cu1 P2 C21 . . 61.17(19) ?
N1 Cu1 P3 C41 . . -40.1(3) ?
P2 Cu1 P3 C41 . . -176.7(2) ?
P1 Cu1 P3 C41 . . 89.8(2) ?
N1 Cu1 P3 C35 . . 88.2(2) ?
P2 Cu1 P3 C35 . . -48.4(2) ?
P1 Cu1 P3 C35 . . -141.9(2) ?
N1 Cu1 P3 C34 . . -158.3(2) ?
P2 Cu1 P3 C34 . . 65.10(19) ?
P1 Cu1 P3 C34 . . -28.39(19) ?
P2 Cu1 N1 C5 . . 47.6(5) ?
P3 Cu1 N1 C5 . . -73.0(5) ?
P1 Cu1 N1 C5 . . 167.3(4) ?
P2 Cu1 N1 C1 . . -129.6(4) ?
P3 Cu1 N1 C1 . . 109.8(4) ?
P1 Cu1 N1 C1 . . -9.9(4) ?
C5 N1 C1 C2 . . 0.2(8) ?
Cu1 N1 C1 C2 . . 177.6(4) ?
N1 C1 C2 C3 . . 0.0(9) ?
C1 C2 C3 C4 . . -0.5(8) ?
C1 C2 C3 N2 . . -179.5(5) ?
N2 N2 C3 C4 3_666 . 164.1(6) yes
N2 N2 C3 C2 3_666 . -16.9(9) yes
C2 C3 C4 C5 . . 0.7(8) ?
N2 C3 C4 C5 . . 179.8(5) ?
C1 N1 C5 C4 . . 0.0(8) ?
Cu1 N1 C5 C4 . . -177.2(4) ?
C3 C4 C5 N1 . . -0.5(9) ?
C12 P1 C6 C7 . . 134.5(5) ?
C18 P1 C6 C7 . . -120.6(5) ?
Cu1 P1 C6 C7 . . -7.0(5) ?
C12 P1 C6 C11 . . -45.1(5) ?
C18 P1 C6 C11 . . 59.8(5) ?
Cu1 P1 C6 C11 . . 173.4(4) ?
C11 C6 C7 C8 . . -1.3(9) ?
P1 C6 C7 C8 . . 179.0(5) ?
C6 C7 C8 C9 . . 1.8(10) ?
C7 C8 C9 C10 . . -1.0(11) ?
C8 C9 C10 C11 . . -0.2(10) ?
C9 C10 C11 C6 . . 0.7(9) ?
C7 C6 C11 C10 . . 0.1(8) ?
P1 C6 C11 C10 . . 179.7(4) ?
C18 P1 C12 C13 . . -13.3(5) ?
C6 P1 C12 C13 . . 94.7(5) ?
Cu1 P1 C12 C13 . . -131.4(4) ?
C18 P1 C12 C17 . . 165.9(4) ?
C6 P1 C12 C17 . . -86.2(4) ?
Cu1 P1 C12 C17 . . 47.8(5) ?
C17 C12 C13 C14 . . -1.5(8) ?
P1 C12 C13 C14 . . 177.7(4) ?
C12 C13 C14 C15 . . 0.3(10) ?
C13 C14 C15 C16 . . 1.0(10) ?
C14 C15 C16 C17 . . -1.1(10) ?
C15 C16 C17 C12 . . -0.1(10) ?
C13 C12 C17 C16 . . 1.4(8) ?
P1 C12 C17 C16 . . -177.8(5) ?
C12 P1 C18 C19 . . -158.5(4) ?
C6 P1 C18 C19 . . 95.6(4) ?
Cu1 P1 C18 C19 . . -24.5(4) ?
P1 C18 C19 C20 . . -163.6(4) ?
P1 C18 C19 C34 . . -46.9(5) ?
P1 C18 C19 C21 . . 80.3(5) ?
C20 C19 C21 P2 . . -161.6(4) ?
C18 C19 C21 P2 . . -45.0(6) ?
C34 C19 C21 P2 . . 81.8(5) ?
C22 P2 C21 C19 . . 96.0(4) ?
C28 P2 C21 C19 . . -160.1(4) ?
Cu1 P2 C21 C19 . . -27.8(4) ?
C28 P2 C22 C27 . . 123.2(4) ?
C21 P2 C22 C27 . . -129.0(4) ?
Cu1 P2 C22 C27 . . -15.0(5) ?
C28 P2 C22 C23 . . -59.4(5) ?
C21 P2 C22 C23 . . 48.3(5) ?
Cu1 P2 C22 C23 . . 162.3(4) ?
C27 C22 C23 C24 . . 0.5(8) ?
P2 C22 C23 C24 . . -176.9(5) ?
C22 C23 C24 C25 . . 0.5(10) ?
C23 C24 C25 C26 . . -1.2(11) ?
C24 C25 C26 C27 . . 0.8(10) ?
C23 C22 C27 C26 . . -0.8(8) ?
P2 C22 C27 C26 . . 176.6(4) ?
C25 C26 C27 C22 . . 0.2(9) ?
C22 P2 C28 C29 . . -71.9(5) ?
C21 P2 C28 C29 . . -177.3(4) ?
Cu1 P2 C28 C29 . . 62.8(5) ?
C22 P2 C28 C33 . . 107.2(6) ?
C21 P2 C28 C33 . . 1.8(6) ?
Cu1 P2 C28 C33 . . -118.2(5) ?
C33 C28 C29 C30 . . 0.8(9) ?
P2 C28 C29 C30 . . 180.0(5) ?
C28 C29 C30 C31 . . -0.6(10) ?
C29 C30 C31 C32 . . 0.7(10) ?
C30 C31 C32 C33 . . -1.0(11) ?
C29 C28 C33 C32 . . -1.1(9) ?
P2 C28 C33 C32 . . 179.8(5) ?
C31 C32 C33 C28 . . 1.3(11) ?
C20 C19 C34 P3 . . -156.3(4) ?
C18 C19 C34 P3 . . 87.0(5) ?
C21 C19 C34 P3 . . -40.2(6) ?
C41 P3 C34 C19 . . -170.3(4) ?
C35 P3 C34 C19 . . 85.8(4) ?
Cu1 P3 C34 C19 . . -34.4(4) ?
C41 P3 C35 C40 . . 100.6(5) ?
C34 P3 C35 C40 . . -154.6(4) ?
Cu1 P3 C35 C40 . . -41.4(5) ?
C41 P3 C35 C36 . . -79.8(5) ?
C34 P3 C35 C36 . . 24.9(5) ?
Cu1 P3 C35 C36 . . 138.2(4) ?
C40 C35 C36 C37 . . 0.6(8) ?
P3 C35 C36 C37 . . -178.9(4) ?
C35 C36 C37 C38 . . -0.3(9) ?
C36 C37 C38 C39 . . -0.1(9) ?
C37 C38 C39 C40 . . 0.2(9) ?
C38 C39 C40 C35 . . 0.0(9) ?
C36 C35 C40 C39 . . -0.5(8) ?
P3 C35 C40 C39 . . 179.1(5) ?
C35 P3 C41 C42 . . -103.0(5) ?
C34 P3 C41 C42 . . 149.7(5) ?
Cu1 P3 C41 C42 . . 30.3(6) ?
C35 P3 C41 C46 . . 73.6(5) ?
C34 P3 C41 C46 . . -33.7(6) ?
Cu1 P3 C41 C46 . . -153.0(4) ?
C46 C41 C42 C43 . . 0.1(10) ?
P3 C41 C42 C43 . . 176.9(6) ?
C41 C42 C43 C44 . . -0.2(12) ?
C42 C43 C44 C45 . . 0.2(12) ?
C43 C44 C45 C46 . . 0.0(11) ?
C44 C45 C46 C41 . . -0.1(10) ?
C42 C41 C46 C45 . . 0.1(9) ?
P3 C41 C46 C45 . . -176.5(5) ?
Cl1 C47 Cl1 C47 3 3 0.000(2) ?
