#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:41:37 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045332.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_7045332
loop_
_publ_author_name
'Artem'ev, Alexander V.'
'Ryzhikov, Maxim R.'
'Taidakov, Ilya V.'
'Rakhmanova, Mariana I.'
'Varaksina, Evgenia A.'
'Bagryanskaya, Irina Yu'
'Malysheva, Svetlana F.'
'Belogorlova, Nataliya A.'
_publ_section_title
;
 Bright green-to-yellow emitting Cu(i) complexes based on
 bis(2-pyridyl)phosphine oxides: synthesis, structure and effective
 thermally activated-delayed fluorescence.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2701
_journal_page_last               2710
_journal_paper_doi               10.1039/c7dt04758d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_sum            'C30 H34 Cu2 N6 O2 P2 S2'
_chemical_formula_weight         763.77
_chemical_name_systematic
; 
 Complex of butyldi(pyridin-2-yl)phosphine oxide with copper(I) thiocyanate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-03 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                109.975(5)
_cell_angle_beta                 90.384(5)
_cell_angle_gamma                103.193(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8655(10)
_cell_length_b                   14.2395(16)
_cell_length_c                   14.5066(16)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.37
_cell_volume                     1668.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18525
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.685
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+4.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3234
_reflns_number_total             5640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04758d2.cif
_cod_data_source_block           b193
_cod_depositor_comments
'Adding full bibliography for 7045329--7045334.cif.'
_cod_database_code               7045332
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu -0.20320(11) 0.10323(8) 0.50080(8) 0.0383(3) Uani 1 1 d . .
P1 P -0.2614(2) 0.34066(18) 0.54553(19) 0.0357(6) Uani 1 1 d . .
S1 S -0.3117(2) -0.07250(18) 0.48149(19) 0.0407(6) Uani 1 1 d . .
O1 O -0.3161(7) 0.4361(4) 0.5673(5) 0.0493(17) Uani 1 1 d . .
N1 N -0.3214(7) 0.1484(5) 0.4042(5) 0.0303(17) Uani 1 1 d . .
N2 N -0.2826(7) 0.1924(6) 0.6283(5) 0.0343(18) Uani 1 1 d . .
N3 N 0.0256(7) 0.1135(4) 0.4986(5) 0.0214(15) Uani 1 1 d . .
C1 C -0.3862(9) 0.0769(7) 0.3161(7) 0.040(2) Uani 1 1 d . .
H1 H -0.3657 0.0121 0.2978 0.048 Uiso 1 1 calc R U
C2 C -0.4810(10) 0.0958(8) 0.2522(7) 0.047(3) Uani 1 1 d . .
H2 H -0.5214 0.0454 0.1915 0.056 Uiso 1 1 calc R U
C3 C -0.5146(11) 0.1905(9) 0.2801(8) 0.058(3) Uani 1 1 d . .
H17 H -0.5802 0.2046 0.2389 0.070 Uiso 1 1 calc R U
C4 C -0.4503(10) 0.2649(7) 0.3698(7) 0.045(2) Uani 1 1 d . .
H16 H -0.4701 0.3300 0.3893 0.053 Uiso 1 1 calc R U
C5 C -0.3551(9) 0.2402(7) 0.4303(6) 0.032(2) Uani 1 1 d . .
C6 C -0.3107(8) 0.2855(6) 0.6396(6) 0.028(2) Uani 1 1 d . .
C7 C -0.3230(9) 0.1525(7) 0.6996(7) 0.039(2) Uani 1 1 d . .
H3 H -0.3062 0.0884 0.6925 0.047 Uiso 1 1 calc R U
C8 C -0.3881(11) 0.2032(9) 0.7826(7) 0.053(3) Uani 1 1 d . .
H4 H -0.4145 0.1735 0.8301 0.064 Uiso 1 1 calc R U
C9 C -0.4136(11) 0.2989(8) 0.7940(7) 0.052(3) Uani 1 1 d . .
H6 H -0.4567 0.3348 0.8494 0.063 Uiso 1 1 calc R U
C10 C -0.3735(10) 0.3398(7) 0.7214(7) 0.043(2) Uani 1 1 d . .
H5 H -0.3889 0.4040 0.7277 0.051 Uiso 1 1 calc R U
C11 C -0.0482(9) 0.3545(6) 0.5368(6) 0.033(2) Uani 1 1 d . .
H7 H -0.0244 0.2885 0.5261 0.040 Uiso 1 1 calc R U
H15 H -0.0183 0.3749 0.4810 0.040 Uiso 1 1 calc R U
C12 C 0.0418(11) 0.4319(9) 0.6274(8) 0.069(4) Uani 1 1 d . .
H8 H 0.0296 0.4047 0.6805 0.083 Uiso 1 1 calc R U
H14 H 0.0020 0.4932 0.6462 0.083 Uiso 1 1 calc R U
C13 C 0.2159(13) 0.4605(9) 0.6116(8) 0.065(3) Uani 1 1 d . .
H13 H 0.2274 0.4865 0.5577 0.079 Uiso 1 1 calc R U
H9 H 0.2713 0.5150 0.6705 0.079 Uiso 1 1 calc R U
C14 C 0.2852(13) 0.3718(11) 0.5895(11) 0.102(5) Uani 1 1 d . .
H12 H 0.2322 0.3183 0.5304 0.153 Uiso 1 1 calc R U
H11 H 0.2754 0.3465 0.6432 0.153 Uiso 1 1 calc R U
H10 H 0.3933 0.3926 0.5804 0.153 Uiso 1 1 calc R U
C15 C 0.1364(9) 0.0996(6) 0.5062(6) 0.0224(18) Uani 1 1 d . .
Cu2 Cu 0.77846(11) 0.10405(9) -0.00106(8) 0.0383(4) Uani 1 1 d . .
P2 P 1.0165(2) 0.33834(17) 0.03524(18) 0.0319(6) Uani 1 1 d . .
S2 S 0.7582(2) -0.07149(18) -0.0161(2) 0.0428(7) Uani 1 1 d . .
O2 O 1.1423(6) 0.4309(5) 0.0515(5) 0.0471(17) Uani 1 1 d . .
N4 N 0.5616(8) 0.1132(5) -0.0055(5) 0.0341(18) Uani 1 1 d . .
N5 N 0.9259(7) 0.1959(5) 0.1261(5) 0.0326(17) Uani 1 1 d . .
N6 N 0.9264(7) 0.1410(5) -0.0998(5) 0.0293(17) Uani 1 1 d . .
C16 C 0.4327(9) 0.0982(6) 0.0049(6) 0.029(2) Uani 1 1 d . .
C17 C 1.0233(8) 0.2884(6) 0.1347(6) 0.028(2) Uani 1 1 d . .
C18 C 0.8263(9) 0.3586(7) 0.0217(7) 0.037(2) Uani 1 1 d . .
H18A H 0.8199 0.3822 -0.0332 0.044 Uiso 1 1 calc R U
H18B H 0.7491 0.2938 0.0069 0.044 Uiso 1 1 calc R U
C19 C 0.7909(11) 0.4370(8) 0.1138(8) 0.061(3) Uani 1 1 d . .
H19 H 0.8737 0.4995 0.1314 0.074 Uiso 1 1 calc R U
H20 H 0.7899 0.4105 0.1672 0.074 Uiso 1 1 calc R U
C20 C 0.6334(12) 0.4644(8) 0.1037(9) 0.064(3) Uani 1 1 d . .
H21 H 0.6287 0.5242 0.1604 0.077 Uiso 1 1 calc R U
H22 H 0.6292 0.4832 0.0456 0.077 Uiso 1 1 calc R U
C21 C 0.4989(13) 0.3818(9) 0.0962(12) 0.108(6) Uani 1 1 d . .
H23 H 0.5022 0.3223 0.0401 0.163 Uiso 1 1 calc R U
H24 H 0.4059 0.4032 0.0888 0.163 Uiso 1 1 calc R U
H25 H 0.4994 0.3648 0.1548 0.163 Uiso 1 1 calc R U
C22 C 1.0278(9) 0.2339(7) -0.0788(6) 0.031(2) Uani 1 1 d . .
C23 C 1.1392(10) 0.2537(8) -0.1395(7) 0.045(3) Uani 1 1 d . .
H29 H 1.2087 0.3180 -0.1219 0.054 Uiso 1 1 calc R U
C24 C 1.1462(11) 0.1762(8) -0.2274(7) 0.051(3) Uani 1 1 d . .
H28 H 1.2202 0.1881 -0.2699 0.061 Uiso 1 1 calc R U
C25 C 1.0423(11) 0.0813(8) -0.2513(7) 0.047(3) Uani 1 1 d . .
H27 H 1.0433 0.0284 -0.3104 0.057 Uiso 1 1 calc R U
C26 C 0.9383(10) 0.0675(7) -0.1855(7) 0.039(2) Uani 1 1 d . .
H26 H 0.8707 0.0028 -0.2008 0.046 Uiso 1 1 calc R U
C27 C 1.1287(9) 0.3464(7) 0.2182(7) 0.041(2) Uani 1 1 d . .
H33 H 1.1936 0.4097 0.2232 0.049 Uiso 1 1 calc R U
C28 C 1.1333(11) 0.3072(8) 0.2923(7) 0.047(3) Uani 1 1 d . .
H32 H 1.2021 0.3436 0.3484 0.056 Uiso 1 1 calc R U
C29 C 1.0373(11) 0.2154(8) 0.2830(7) 0.046(3) Uani 1 1 d . .
H31 H 1.0386 0.1891 0.3334 0.056 Uiso 1 1 calc R U
C30 C 0.9374(10) 0.1607(8) 0.1993(7) 0.043(2) Uani 1 1 d . .
H30 H 0.8753 0.0965 0.1935 0.051 Uiso 1 1 calc R U
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Cu1 N2 118.1(2) . .
N3 Cu1 N1 120.9(3) . .
N2 Cu1 N1 95.6(3) . .
N3 Cu1 S1 103.69(18) . .
N2 Cu1 S1 106.7(2) . .
N1 Cu1 S1 111.3(2) . .
O1 P1 C6 110.2(4) . .
O1 P1 C5 112.7(4) . .
C6 P1 C5 105.2(4) . .
O1 P1 C11 116.2(4) . .
C6 P1 C11 106.2(4) . .
C5 P1 C11 105.6(4) . .
C15 S1 Cu1 94.8(3) 2_556 .
C5 N1 C1 117.6(7) . .
C5 N1 Cu1 123.0(6) . .
C1 N1 Cu1 118.7(6) . .
C7 N2 C6 117.6(7) . .
C7 N2 Cu1 119.2(6) . .
C6 N2 Cu1 122.9(6) . .
C15 N3 Cu1 161.6(7) . .
N1 C1 C2 123.0(9) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.6(9) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.5(9) . .
C2 C3 H17 120.2 . .
C4 C3 H17 120.2 . .
C3 C4 C5 118.5(9) . .
C3 C4 H16 120.7 . .
C5 C4 H16 120.7 . .
N1 C5 C4 122.6(8) . .
N1 C5 P1 118.8(6) . .
C4 C5 P1 118.5(7) . .
N2 C6 C10 122.0(8) . .
N2 C6 P1 119.1(6) . .
C10 C6 P1 118.9(7) . .
N2 C7 C8 122.8(9) . .
N2 C7 H3 118.6 . .
C8 C7 H3 118.6 . .
C7 C8 C9 119.1(10) . .
C7 C8 H4 120.5 . .
C9 C8 H4 120.5 . .
C8 C9 C10 118.5(9) . .
C8 C9 H6 120.8 . .
C10 C9 H6 120.8 . .
C6 C10 C9 120.1(9) . .
C6 C10 H5 120.0 . .
C9 C10 H5 120.0 . .
C12 C11 P1 111.1(6) . .
C12 C11 H7 109.4 . .
P1 C11 H7 109.4 . .
C12 C11 H15 109.4 . .
P1 C11 H15 109.4 . .
H7 C11 H15 108.0 . .
C11 C12 C13 110.8(8) . .
C11 C12 H8 109.5 . .
C13 C12 H8 109.5 . .
C11 C12 H14 109.5 . .
C13 C12 H14 109.5 . .
H8 C12 H14 108.1 . .
C14 C13 C12 111.9(10) . .
C14 C13 H13 109.2 . .
C12 C13 H13 109.2 . .
C14 C13 H9 109.2 . .
C12 C13 H9 109.2 . .
H13 C13 H9 107.9 . .
C13 C14 H12 109.5 . .
C13 C14 H11 109.5 . .
H12 C14 H11 109.5 . .
C13 C14 H10 109.5 . .
H12 C14 H10 109.5 . .
H11 C14 H10 109.5 . .
N3 C15 S1 177.9(7) . 2_556
N4 Cu2 N6 121.5(3) . .
N4 Cu2 N5 118.6(3) . .
N6 Cu2 N5 96.4(3) . .
N4 Cu2 S2 103.6(2) . .
N6 Cu2 S2 109.4(2) . .
N5 Cu2 S2 106.6(2) . .
O2 P2 C18 113.4(4) . .
O2 P2 C17 111.3(4) . .
C18 P2 C17 108.6(4) . .
O2 P2 C22 112.2(4) . .
C18 P2 C22 104.2(4) . .
C17 P2 C22 106.7(4) . .
C16 S2 Cu2 95.0(3) 2_655 .
C16 N4 Cu2 160.2(7) . .
C30 N5 C17 117.3(7) . .
C30 N5 Cu2 119.9(6) . .
C17 N5 Cu2 122.5(6) . .
C26 N6 C22 116.3(7) . .
C26 N6 Cu2 120.0(6) . .
C22 N6 Cu2 123.2(5) . .
N4 C16 S2 177.6(8) . 2_655
N5 C17 C27 122.0(8) . .
N5 C17 P2 119.2(6) . .
C27 C17 P2 118.9(7) . .
C19 C18 P2 111.6(6) . .
C19 C18 H18A 109.3 . .
P2 C18 H18A 109.3 . .
C19 C18 H18B 109.3 . .
P2 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
C18 C19 C20 114.0(8) . .
C18 C19 H19 108.7 . .
C20 C19 H19 108.7 . .
C18 C19 H20 108.7 . .
C20 C19 H20 108.7 . .
H19 C19 H20 107.6 . .
C21 C20 C19 113.8(10) . .
C21 C20 H21 108.8 . .
C19 C20 H21 108.8 . .
C21 C20 H22 108.8 . .
C19 C20 H22 108.8 . .
H21 C20 H22 107.7 . .
C20 C21 H23 109.5 . .
C20 C21 H24 109.5 . .
H23 C21 H24 109.5 . .
C20 C21 H25 109.5 . .
H23 C21 H25 109.5 . .
H24 C21 H25 109.5 . .
N6 C22 C23 122.9(8) . .
N6 C22 P2 118.9(6) . .
C23 C22 P2 118.2(7) . .
C22 C23 C24 118.9(9) . .
C22 C23 H29 120.6 . .
C24 C23 H29 120.6 . .
C25 C24 C23 119.3(9) . .
C25 C24 H28 120.4 . .
C23 C24 H28 120.4 . .
C26 C25 C24 117.9(9) . .
C26 C25 H27 121.0 . .
C24 C25 H27 121.0 . .
N6 C26 C25 124.7(9) . .
N6 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
C28 C27 C17 118.1(9) . .
C28 C27 H33 120.9 . .
C17 C27 H33 120.9 . .
C29 C28 C27 119.6(9) . .
C29 C28 H32 120.2 . .
C27 C28 H32 120.2 . .
C28 C29 C30 120.2(9) . .
C28 C29 H31 119.9 . .
C30 C29 H31 119.9 . .
N5 C30 C29 122.8(9) . .
N5 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 2.001(7) .
Cu1 N2 2.086(7) .
Cu1 N1 2.092(7) .
Cu1 S1 2.384(3) .
P1 O1 1.481(6) .
P1 C6 1.804(9) .
P1 C5 1.827(9) .
P1 C11 1.865(8) .
S1 C15 1.706(8) 2_556
N1 C5 1.335(10) .
N1 C1 1.355(11) .
N2 C7 1.354(11) .
N2 C6 1.361(10) .
N3 C15 1.059(8) .
C1 C2 1.378(12) .
C1 H1 0.9300 .
C2 C3 1.373(13) .
C2 H2 0.9300 .
C3 C4 1.383(13) .
C3 H17 0.9300 .
C4 C5 1.394(11) .
C4 H16 0.9300 .
C6 C10 1.375(12) .
C7 C8 1.382(13) .
C7 H3 0.9300 .
C8 C9 1.386(14) .
C8 H4 0.9300 .
C9 C10 1.380(13) .
C9 H6 0.9300 .
C10 H5 0.9300 .
C11 C12 1.474(12) .
C11 H7 0.9700 .
C11 H15 0.9700 .
C12 C13 1.544(14) .
C12 H8 0.9700 .
C12 H14 0.9700 .
C13 C14 1.468(16) .
C13 H13 0.9700 .
C13 H9 0.9700 .
C14 H12 0.9600 .
C14 H11 0.9600 .
C14 H10 0.9600 .
C15 S1 1.706(8) 2_556
Cu2 N4 1.959(7) .
Cu2 N6 2.068(7) .
Cu2 N5 2.088(7) .
Cu2 S2 2.398(3) .
P2 O2 1.467(6) .
P2 C18 1.794(8) .
P2 C17 1.819(9) .
P2 C22 1.830(9) .
S2 C16 1.669(8) 2_655
N4 C16 1.134(9) .
N5 C30 1.332(11) .
N5 C17 1.365(10) .
N6 C26 1.346(11) .
N6 C22 1.352(10) .
C16 S2 1.669(8) 2_655
C17 C27 1.405(11) .
C18 C19 1.509(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.552(12) .
C19 H19 0.9700 .
C19 H20 0.9700 .
C20 C21 1.445(14) .
C20 H21 0.9700 .
C20 H22 0.9700 .
C21 H23 0.9600 .
C21 H24 0.9600 .
C21 H25 0.9600 .
C22 C23 1.373(11) .
C23 C24 1.385(13) .
C23 H29 0.9300 .
C24 C25 1.380(13) .
C24 H28 0.9300 .
C25 C26 1.363(12) .
C25 H27 0.9300 .
C26 H26 0.9300 .
C27 C28 1.375(13) .
C27 H33 0.9300 .
C28 C29 1.349(13) .
C28 H32 0.9300 .
C29 C30 1.375(13) .
C29 H31 0.9300 .
C30 H30 0.9300 .
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
C5 N1 C1 C2 1.6(12)
Cu1 N1 C1 C2 172.4(7)
N1 C1 C2 C3 -1.6(14)
C1 C2 C3 C4 1.4(15)
C2 C3 C4 C5 -1.3(15)
C1 N1 C5 C4 -1.4(12)
Cu1 N1 C5 C4 -171.8(6)
C1 N1 C5 P1 -176.7(6)
Cu1 N1 C5 P1 12.9(9)
C3 C4 C5 N1 1.3(14)
C3 C4 C5 P1 176.6(7)
O1 P1 C5 N1 -177.0(6)
C6 P1 C5 N1 -56.9(7)
C11 P1 C5 N1 55.1(7)
O1 P1 C5 C4 7.5(8)
C6 P1 C5 C4 127.6(7)
C11 P1 C5 C4 -120.4(7)
C7 N2 C6 C10 2.0(11)
Cu1 N2 C6 C10 175.3(6)
C7 N2 C6 P1 -179.1(6)
Cu1 N2 C6 P1 -5.8(8)
O1 P1 C6 N2 174.2(6)
C5 P1 C6 N2 52.5(7)
C11 P1 C6 N2 -59.1(7)
O1 P1 C6 C10 -6.8(8)
C5 P1 C6 C10 -128.5(7)
C11 P1 C6 C10 119.9(7)
C6 N2 C7 C8 -1.1(12)
Cu1 N2 C7 C8 -174.7(7)
N2 C7 C8 C9 0.0(14)
C7 C8 C9 C10 0.4(14)
N2 C6 C10 C9 -1.6(13)
P1 C6 C10 C9 179.4(7)
C8 C9 C10 C6 0.4(14)
O1 P1 C11 C12 56.0(9)
C6 P1 C11 C12 -66.9(8)
C5 P1 C11 C12 -178.3(8)
P1 C11 C12 C13 -167.5(8)
C11 C12 C13 C14 -63.0(14)
C30 N5 C17 C27 -1.9(11)
Cu2 N5 C17 C27 -176.0(6)
C30 N5 C17 P2 178.2(6)
Cu2 N5 C17 P2 4.1(8)
O2 P2 C17 N5 -172.5(6)
C18 P2 C17 N5 62.0(7)
C22 P2 C17 N5 -49.9(7)
O2 P2 C17 C27 7.6(8)
C18 P2 C17 C27 -117.9(7)
C22 P2 C17 C27 130.3(6)
O2 P2 C18 C19 -62.7(9)
C17 P2 C18 C19 61.6(8)
C22 P2 C18 C19 175.1(7)
P2 C18 C19 C20 175.3(7)
C18 C19 C20 C21 69.7(14)
C26 N6 C22 C23 -1.0(12)
Cu2 N6 C22 C23 171.4(7)
C26 N6 C22 P2 178.9(6)
Cu2 N6 C22 P2 -8.8(9)
O2 P2 C22 N6 175.0(6)
C18 P2 C22 N6 -62.0(7)
C17 P2 C22 N6 52.8(7)
O2 P2 C22 C23 -5.2(9)
C18 P2 C22 C23 117.8(8)
C17 P2 C22 C23 -127.3(7)
N6 C22 C23 C24 1.7(14)
P2 C22 C23 C24 -178.2(7)
C22 C23 C24 C25 -0.5(15)
C23 C24 C25 C26 -1.2(15)
C22 N6 C26 C25 -0.9(13)
Cu2 N6 C26 C25 -173.6(7)
C24 C25 C26 N6 2.0(15)
N5 C17 C27 C28 0.6(12)
P2 C17 C27 C28 -179.5(7)
C17 C27 C28 C29 -0.3(13)
C27 C28 C29 C30 1.1(14)
C17 N5 C30 C29 2.8(12)
Cu2 N5 C30 C29 177.1(7)
C28 C29 C30 N5 -2.5(14)
