#------------------------------------------------------------------------------
#$Date: 2017-01-13 02:19:00 +0200 (Fri, 13 Jan 2017) $
#$Revision: 190444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/50/4345026.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_4345026
loop_
_publ_author_name
'Kobayashi, Atsushi'
'Arata, Ryuya'
'Ogawa, Tomohiro'
'Yoshida, Masaki'
'Kato, Masako'
_publ_section_title
;
 Effect of Water Coordination on Luminescent Properties of
 Pyrazine-Bridged Dinuclear Cu(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02578
_journal_year                    2017
_chemical_formula_moiety         'C77 H70 B2 Cu2 F8 N2 O3 P4'
_chemical_formula_sum            'C77 H70 B2 Cu2 F8 N2 O3 P4'
_chemical_formula_weight         1496.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.2370
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.4890
_cell_length_b                   14.8830
_cell_length_c                   25.4100
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     3588.491
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27830
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1540.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                5186
_reflns_number_total             8103
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic6b02578_si_002.cif
_cod_data_source_block           H2O-Cu2-H2O
_cod_original_cell_volume        3588.4911
_cod_database_code               4345026
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.65121(5) 0.16550(3) 0.57893(2) 0.02539(16) Uani 1 4 d .
P1 P 0.60398(11) 0.30389(6) 0.54692(4) 0.0258(2) Uani 1 4 d .
P2 P 0.66777(10) 0.13448(6) 0.66561(4) 0.0237(2) Uani 1 4 d .
F1 F 0.3226(9) 0.6925(6) 0.0772(3) 0.218(5) Uani 1 4 d .
F2 F 0.5114(8) 0.6527(4) 0.0402(2) 0.180(3) Uani 1 4 d .
F3 F 0.4125(4) 0.5578(3) 0.09323(17) 0.1084(15) Uani 1 4 d .
F4 F 0.3140(11) 0.5946(5) 0.0185(3) 0.310(7) Uani 1 4 d .
O1 O 0.8631(4) 0.1217(3) 0.55513(14) 0.0562(9) Uani 1 4 d .
O2 O 0.3833(6) 0.0469(3) 0.5873(2) 0.0318(13) Uani 0.5 4 d .
N1 N 0.5544(4) 0.06903(19) 0.53147(14) 0.0288(7) Uani 1 4 d .
C1 C 0.6250(5) 0.3131(2) 0.47565(17) 0.0309(9) Uani 1 4 d .
C2 C 0.7544(5) 0.2879(3) 0.45547(18) 0.0390(10) Uani 1 4 d .
C3 C 0.7788(6) 0.2925(3) 0.4020(2) 0.0485(12) Uani 1 4 d .
C4 C 0.6738(6) 0.3217(3) 0.3680(2) 0.0494(13) Uani 1 4 d .
C5 C 0.5445(6) 0.3446(3) 0.38786(19) 0.0477(13) Uani 1 4 d .
C6 C 0.5192(5) 0.3412(2) 0.44142(17) 0.0334(9) Uani 1 4 d .
C7 C 0.4214(4) 0.3362(2) 0.56004(17) 0.0300(9) Uani 1 4 d .
C8 C 0.3158(5) 0.2737(3) 0.54717(18) 0.0373(10) Uani 1 4 d .
C9 C 0.1767(5) 0.2938(3) 0.5576(2) 0.0482(13) Uani 1 4 d .
C10 C 0.1400(5) 0.3727(3) 0.5813(2) 0.0511(14) Uani 1 4 d .
C11 C 0.2438(5) 0.4344(3) 0.5946(2) 0.0438(12) Uani 1 4 d .
C12 C 0.3846(5) 0.4159(3) 0.58365(18) 0.0381(10) Uani 1 4 d .
C13 C 0.7066(4) 0.3992(2) 0.57243(16) 0.0281(9) Uani 1 4 d .
C14 C 0.7590(5) 0.4663(2) 0.54004(18) 0.0360(10) Uani 1 4 d .
C15 C 0.8298(5) 0.5389(3) 0.5621(2) 0.0418(11) Uani 1 4 d .
C16 C 0.8506(5) 0.5443(3) 0.6153(2) 0.0451(12) Uani 1 4 d .
C17 C 0.8002(5) 0.4770(3) 0.6474(2) 0.0438(11) Uani 1 4 d .
C18 C 0.7295(4) 0.4036(3) 0.62586(17) 0.0329(9) Uani 1 4 d .
C19 C 0.5907(4) 0.2151(2) 0.71077(16) 0.0276(8) Uani 1 4 d .
C20 C 0.4637(4) 0.2559(3) 0.69650(19) 0.0349(10) Uani 1 4 d .
C21 C 0.3966(5) 0.3128(3) 0.7309(2) 0.0477(13) Uani 1 4 d .
C22 C 0.4532(5) 0.3320(3) 0.7790(2) 0.0488(13) Uani 1 4 d .
C23 C 0.5799(6) 0.2941(3) 0.7935(2) 0.0520(13) Uani 1 4 d .
C24 C 0.6479(5) 0.2353(3) 0.75971(19) 0.0422(11) Uani 1 4 d .
C25 C 0.8506(4) 0.1273(2) 0.68804(15) 0.0241(8) Uani 1 4 d .
C26 C 0.9457(4) 0.1890(3) 0.66837(17) 0.0314(9) Uani 1 4 d .
C27 C 1.0848(5) 0.1891(3) 0.68476(18) 0.0385(10) Uani 1 4 d .
C28 C 1.1299(5) 0.1271(3) 0.72128(18) 0.0365(10) Uani 1 4 d .
C29 C 1.0366(5) 0.0652(3) 0.74099(19) 0.0403(11) Uani 1 4 d .
C30 C 0.8978(5) 0.0646(3) 0.72438(18) 0.0357(10) Uani 1 4 d .
C31 C 0.5894(4) 0.0288(2) 0.68751(16) 0.0266(8) Uani 1 4 d .
C32 C 0.5053(5) 0.0209(3) 0.73186(17) 0.0356(10) Uani 1 4 d .
C33 C 0.4503(6) -0.0617(3) 0.7452(2) 0.0550(14) Uani 1 4 d .
C34 C 0.4757(6) -0.1368(3) 0.7143(2) 0.0518(14) Uani 1 4 d .
C35 C 0.5574(5) -0.1291(3) 0.6701(2) 0.0478(13) Uani 1 4 d .
C36 C 0.6147(5) -0.0467(2) 0.65663(18) 0.0354(10) Uani 1 4 d .
C37 C 0.2609(10) -0.0018(7) 0.6072(4) 0.048(2) Uani 0.5 4 d .
C38 C 0.4409(4) 0.0219(2) 0.54600(17) 0.0312(9) Uani 1 4 d .
C39 C 0.6118(4) 0.0470(2) 0.48541(16) 0.0310(9) Uani 1 4 d .
B1 B 0.3827(13) 0.6277(8) 0.0596(4) 0.118(5) Uani 1 4 d .
H2 H 0.82671 0.26735 0.47849 0.0468 Uiso 1 4 calc R
H3 H 0.86801 0.27559 0.38844 0.0582 Uiso 1 4 calc R
H4 H 0.69127 0.3259 0.33134 0.0593 Uiso 1 4 calc R
H5 H 0.47142 0.36304 0.36456 0.0573 Uiso 1 4 calc R
H6 H 0.42962 0.35793 0.45478 0.0401 Uiso 1 4 calc R
H8 H 0.34003 0.21793 0.53141 0.0447 Uiso 1 4 calc R
H9 H 0.10531 0.25202 0.54806 0.0578 Uiso 1 4 calc R
H10 H 0.04391 0.38522 0.58869 0.0613 Uiso 1 4 calc R
H11 H 0.21887 0.48934 0.61122 0.0526 Uiso 1 4 calc R
H12 H 0.45539 0.45843 0.59253 0.0457 Uiso 1 4 calc R
H14 H 0.74653 0.46261 0.50299 0.0432 Uiso 1 4 calc R
H15 H 0.86421 0.58536 0.53992 0.0501 Uiso 1 4 calc R
H16 H 0.89936 0.59408 0.63004 0.0541 Uiso 1 4 calc R
H17 H 0.8138 0.48075 0.68438 0.0525 Uiso 1 4 calc R
H18 H 0.69723 0.35655 0.64804 0.0395 Uiso 1 4 calc R
H20 H 0.42348 0.24427 0.66288 0.0419 Uiso 1 4 calc R
H21 H 0.30925 0.33913 0.72091 0.0572 Uiso 1 4 calc R
H22 H 0.40551 0.37139 0.80237 0.0586 Uiso 1 4 calc R
H23 H 0.62071 0.30812 0.82674 0.0624 Uiso 1 4 calc R
H24 H 0.73453 0.20868 0.77016 0.0506 Uiso 1 4 calc R
H26 H 0.91502 0.2321 0.64322 0.0377 Uiso 1 4 calc R
H27 H 1.14904 0.23177 0.67085 0.0462 Uiso 1 4 calc R
H28 H 1.22525 0.12705 0.73282 0.0438 Uiso 1 4 calc R
H29 H 1.06782 0.02247 0.76624 0.0483 Uiso 1 4 calc R
H30 H 0.8344 0.02107 0.73795 0.0428 Uiso 1 4 calc R
H32 H 0.48572 0.07207 0.75292 0.0427 Uiso 1 4 calc R
H33 H 0.39436 -0.06736 0.7759 0.0660 Uiso 1 4 calc R
H34 H 0.43676 -0.19328 0.72371 0.0621 Uiso 1 4 calc R
H35 H 0.57455 -0.18024 0.64867 0.0573 Uiso 1 4 calc R
H36 H 0.6718 -0.04164 0.62614 0.0425 Uiso 1 4 calc R
H37A H 0.22853 0.02643 0.63985 0.0571 Uiso 0.5 4 calc R
H37B H 0.18505 -0.00002 0.58094 0.0571 Uiso 0.5 4 calc R
H37C H 0.28702 -0.06435 0.61421 0.0571 Uiso 0.5 4 calc R
H39 H 0.6917 0.07956 0.4736 0.0372 Uiso 1 4 calc R
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Cu1 P2 123.46(4) yes . .
P1 Cu1 O1 110.57(10) yes . .
P1 Cu1 N1 109.46(9) yes . .
P2 Cu1 O1 98.49(10) yes . .
P2 Cu1 N1 116.90(10) yes . .
O1 Cu1 N1 92.18(13) yes . .
Cu1 P1 C1 113.77(12) yes . .
Cu1 P1 C7 111.14(13) yes . .
Cu1 P1 C13 118.23(13) yes . .
C1 P1 C7 105.5(2) yes . .
C1 P1 C13 103.39(18) yes . .
C7 P1 C13 103.51(17) yes . .
Cu1 P2 C19 117.08(13) yes . .
Cu1 P2 C25 112.27(13) yes . .
Cu1 P2 C31 116.54(13) yes . .
C19 P2 C25 103.07(17) yes . .
C19 P2 C31 102.15(17) yes . .
C25 P2 C31 103.99(16) yes . .
C37 O2 C38 119.8(6) yes . .
Cu1 N1 C38 123.7(3) yes . .
Cu1 N1 C39 119.7(3) yes . .
C38 N1 C39 116.4(3) yes . .
P1 C1 C2 116.6(3) yes . .
P1 C1 C6 124.1(3) yes . .
C2 C1 C6 119.3(4) yes . .
C1 C2 C3 120.2(4) yes . .
C2 C3 C4 120.4(5) yes . .
C3 C4 C5 119.4(5) yes . .
C4 C5 C6 120.7(5) yes . .
C1 C6 C5 119.9(4) yes . .
P1 C7 C8 117.3(3) yes . .
P1 C7 C12 123.3(3) yes . .
C8 C7 C12 119.4(4) yes . .
C7 C8 C9 119.6(4) yes . .
C8 C9 C10 121.1(4) yes . .
C9 C10 C11 119.6(4) yes . .
C10 C11 C12 120.0(4) yes . .
C7 C12 C11 120.3(4) yes . .
P1 C13 C14 122.5(3) yes . .
P1 C13 C18 117.8(3) yes . .
C14 C13 C18 119.7(4) yes . .
C13 C14 C15 119.7(4) yes . .
C14 C15 C16 120.7(4) yes . .
C15 C16 C17 119.6(4) yes . .
C16 C17 C18 120.4(5) yes . .
C13 C18 C17 119.9(4) yes . .
P2 C19 C20 118.2(3) yes . .
P2 C19 C24 123.6(3) yes . .
C20 C19 C24 118.2(4) yes . .
C19 C20 C21 120.3(4) yes . .
C20 C21 C22 121.1(4) yes . .
C21 C22 C23 119.6(5) yes . .
C22 C23 C24 120.0(5) yes . .
C19 C24 C23 120.8(4) yes . .
P2 C25 C26 117.9(3) yes . .
P2 C25 C30 123.5(3) yes . .
C26 C25 C30 118.6(4) yes . .
C25 C26 C27 121.0(4) yes . .
C26 C27 C28 119.8(4) yes . .
C27 C28 C29 119.8(4) yes . .
C28 C29 C30 120.5(4) yes . .
C25 C30 C29 120.3(4) yes . .
P2 C31 C32 123.8(3) yes . .
P2 C31 C36 116.8(3) yes . .
C32 C31 C36 119.3(3) yes . .
C31 C32 C33 119.6(4) yes . .
C32 C33 C34 120.9(5) yes . .
C33 C34 C35 119.8(4) yes . .
C34 C35 C36 120.0(4) yes . .
C31 C36 C35 120.5(4) yes . .
O2 C38 N1 115.7(4) yes . .
O2 C38 C39 123.2(4) yes . 3_656
N1 C38 C39 121.0(4) yes . 3_656
N1 C39 C38 122.5(4) yes . 3_656
F1 B1 F2 109.8(10) yes . .
F1 B1 F3 118.0(9) yes . .
F1 B1 F4 110.9(10) yes . .
F2 B1 F3 104.4(9) yes . .
F2 B1 F4 104.8(8) yes . .
F3 B1 F4 107.9(9) yes . .
C1 C2 H2 119.892 no . .
C3 C2 H2 119.910 no . .
C2 C3 H3 119.792 no . .
C4 C3 H3 119.800 no . .
C3 C4 H4 120.283 no . .
C5 C4 H4 120.298 no . .
C4 C5 H5 119.632 no . .
C6 C5 H5 119.648 no . .
C1 C6 H6 120.026 no . .
C5 C6 H6 120.034 no . .
C7 C8 H8 120.221 no . .
C9 C8 H8 120.204 no . .
C8 C9 H9 119.445 no . .
C10 C9 H9 119.439 no . .
C9 C10 H10 120.172 no . .
C11 C10 H10 120.178 no . .
C10 C11 H11 120.005 no . .
C12 C11 H11 120.006 no . .
C7 C12 H12 119.875 no . .
C11 C12 H12 119.861 no . .
C13 C14 H14 120.166 no . .
C15 C14 H14 120.164 no . .
C14 C15 H15 119.632 no . .
C16 C15 H15 119.632 no . .
C15 C16 H16 120.210 no . .
C17 C16 H16 120.212 no . .
C16 C17 H17 119.815 no . .
C18 C17 H17 119.819 no . .
C13 C18 H18 120.052 no . .
C17 C18 H18 120.068 no . .
C19 C20 H20 119.834 no . .
C21 C20 H20 119.845 no . .
C20 C21 H21 119.442 no . .
C22 C21 H21 119.429 no . .
C21 C22 H22 120.192 no . .
C23 C22 H22 120.182 no . .
C22 C23 H23 120.015 no . .
C24 C23 H23 120.005 no . .
C19 C24 H24 119.627 no . .
C23 C24 H24 119.614 no . .
C25 C26 H26 119.510 no . .
C27 C26 H26 119.510 no . .
C26 C27 H27 120.093 no . .
C28 C27 H27 120.097 no . .
C27 C28 H28 120.103 no . .
C29 C28 H28 120.118 no . .
C28 C29 H29 119.736 no . .
C30 C29 H29 119.734 no . .
C25 C30 H30 119.860 no . .
C29 C30 H30 119.854 no . .
C31 C32 H32 120.182 no . .
C33 C32 H32 120.170 no . .
C32 C33 H33 119.583 no . .
C34 C33 H33 119.566 no . .
C33 C34 H34 120.118 no . .
C35 C34 H34 120.124 no . .
C34 C35 H35 120.019 no . .
C36 C35 H35 120.025 no . .
C31 C36 H36 119.774 no . .
C35 C36 H36 119.775 no . .
O2 C37 H37A 109.473 no . .
O2 C37 H37B 109.483 no . .
O2 C37 H37C 109.472 no . .
H37A C37 H37B 109.469 no . .
H37A C37 H37C 109.466 no . .
H37B C37 H37C 109.465 no . .
N1 C39 H39 118.740 no . .
C38 C39 H39 118.718 no 3_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 P1 2.2587(10) yes .
Cu1 P2 2.2552(11) yes .
Cu1 O1 2.200(3) yes .
Cu1 N1 2.086(3) yes .
P1 C1 1.828(4) yes .
P1 C7 1.830(4) yes .
P1 C13 1.837(4) yes .
P2 C19 1.816(4) yes .
P2 C25 1.827(4) yes .
P2 C31 1.827(4) yes .
F1 B1 1.208(15) yes .
F2 B1 1.370(14) yes .
F3 B1 1.375(12) yes .
F4 B1 1.323(14) yes .
O2 C37 1.462(11) yes .
O2 C38 1.242(7) yes .
N1 C38 1.338(5) yes .
N1 C39 1.334(5) yes .
C1 C2 1.385(6) yes .
C1 C6 1.390(6) yes .
C2 C3 1.381(7) yes .
C3 C4 1.385(8) yes .
C4 C5 1.371(8) yes .
C5 C6 1.384(7) yes .
C7 C8 1.405(6) yes .
C7 C12 1.374(6) yes .
C8 C9 1.380(6) yes .
C9 C10 1.366(7) yes .
C10 C11 1.388(7) yes .
C11 C12 1.393(6) yes .
C13 C14 1.388(6) yes .
C13 C18 1.376(6) yes .
C14 C15 1.389(6) yes .
C15 C16 1.369(7) yes .
C16 C17 1.378(7) yes .
C17 C18 1.393(6) yes .
C19 C20 1.396(6) yes .
C19 C24 1.388(6) yes .
C20 C21 1.374(7) yes .
C21 C22 1.365(8) yes .
C22 C23 1.377(7) yes .
C23 C24 1.387(7) yes .
C25 C26 1.383(5) yes .
C25 C30 1.385(6) yes .
C26 C27 1.382(6) yes .
C27 C28 1.376(6) yes .
C28 C29 1.373(6) yes .
C29 C30 1.382(6) yes .
C31 C32 1.389(6) yes .
C31 C36 1.392(5) yes .
C32 C33 1.378(6) yes .
C33 C34 1.386(7) yes .
C34 C35 1.372(7) yes .
C35 C36 1.385(6) yes .
C38 C39 1.391(5) yes 3_656
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C24 H24 0.950 no .
C26 H26 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C37 H37A 0.980 no .
C37 H37B 0.980 no .
C37 H37C 0.980 no .
C39 H39 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 O2 3.102(5) no .
P2 O2 3.592(6) no .
O1 C25 3.381(5) no .
O1 C26 3.143(6) no .
O1 C39 3.166(5) no .
O2 N1 3.528(7) no 3_656
O2 C8 3.582(7) no .
O2 C31 3.215(7) no .
O2 C36 3.136(7) no .
O2 C39 3.383(7) no .
N1 N1 2.798(4) no 3_656
N1 C37 3.551(10) no .
C1 C4 2.778(7) no .
C1 C8 3.507(6) no .
C1 C14 3.078(6) no .
C2 C5 2.758(7) no .
C2 C13 3.434(6) no .
C2 C14 3.416(6) no .
C3 C6 2.759(7) no .
C6 C7 3.158(6) no .
C6 C8 3.464(6) no .
C7 C10 2.780(6) no .
C7 C18 3.509(6) no .
C8 C11 2.766(6) no .
C9 C12 2.760(6) no .
C12 C13 3.080(6) no .
C12 C18 3.445(6) no .
C13 C16 2.775(6) no .
C14 C17 2.758(7) no .
C15 C18 2.758(6) no .
C19 C22 2.785(6) no .
C19 C26 3.562(6) no .
C19 C32 3.050(5) no .
C20 C23 2.756(7) no .
C20 C31 3.591(5) no .
C21 C24 2.745(7) no .
C24 C25 3.104(6) no .
C24 C30 3.592(6) no .
C24 C32 3.537(6) no .
C25 C28 2.778(6) no .
C25 C36 3.512(5) no .
C26 C29 2.744(6) no .
C27 C30 2.758(6) no .
C30 C31 3.115(6) no .
C30 C36 3.589(6) no .
C31 C34 2.776(6) no .
C32 C35 2.774(6) no .
C33 C36 2.752(7) no .
C36 C38 3.410(6) no .
C37 C39 2.734(10) no 3_656
C38 C38 2.678(6) no 3_656
C39 C39 2.649(6) no 3_656
F1 C23 3.415(9) no 3_666
F1 C35 3.584(9) no 4_454
F1 C36 3.565(9) no 4_454
F2 O1 2.743(7) no 2_655
F2 C2 2.999(8) no 2_655
F2 C3 3.229(8) no 2_655
F3 O1 2.879(6) no 4_454
F3 C36 3.263(6) no 4_454
F3 C37 3.426(10) no 4_554
F4 O1 3.383(8) no 4_454
F4 O2 3.346(10) no 2_555
F4 N1 3.481(9) no 4_454
F4 C8 3.375(9) no 2_555
F4 C9 3.540(9) no 2_555
F4 C37 3.570(13) no 2_555
F4 C38 3.110(10) no 2_555
F4 C39 2.969(9) no 4_454
O1 F2 2.743(7) no 2_645
O1 F3 2.879(6) no 4_555
O1 F4 3.383(8) no 4_555
O2 F4 3.346(10) no 2_545
N1 F4 3.481(9) no 4_555
C2 F2 2.999(8) no 2_645
C3 F2 3.229(8) no 2_645
C8 F4 3.375(9) no 2_545
C9 F4 3.540(9) no 2_545
C22 C29 3.509(6) no 2_656
C23 F1 3.415(9) no 3_666
C29 C22 3.509(6) no 2_646
C35 F1 3.584(9) no 4_555
C36 F1 3.565(9) no 4_555
C36 F3 3.263(6) no 4_555
C37 F3 3.426(10) no 4_455
C37 F4 3.570(13) no 2_545
C38 F4 3.110(10) no 2_545
C39 F4 2.969(9) no 4_555
Cu1 H2 3.4088 no .
Cu1 H8 3.2797 no .
Cu1 H18 3.3694 no .
Cu1 H20 3.2608 no .
Cu1 H26 3.1439 no .
Cu1 H36 3.3135 no .
Cu1 H39 2.9926 no .
P1 H2 2.7958 no .
P1 H6 2.9722 no .
P1 H8 2.8385 no .
P1 H12 2.9385 no .
P1 H14 2.9442 no .
P1 H18 2.8250 no .
P1 H20 3.5277 no .
P2 H18 3.3469 no .
P2 H20 2.8367 no .
P2 H24 2.9436 no .
P2 H26 2.8196 no .
P2 H30 2.9502 no .
P2 H32 2.9666 no .
P2 H36 2.8068 no .
O1 H2 2.9335 no .
O1 H26 2.8186 no .
O1 H36 3.5335 no .
O1 H39 2.7021 no .
O2 H8 2.9422 no .
O2 H20 3.5292 no .
O2 H36 3.1910 no .
O2 H39 2.5367 no 3_656
N1 H8 3.0079 no .
N1 H36 3.1176 no .
N1 H39 3.2181 no 3_656
C1 H3 3.2530 no .
C1 H5 3.2573 no .
C1 H8 3.3703 no .
C1 H14 2.5990 no .
C1 H39 3.5338 no .
C2 H4 3.2576 no .
C2 H6 3.2535 no .
C2 H14 2.8679 no .
C2 H39 3.1913 no .
C3 H5 3.2385 no .
C3 H37C 3.4772 no 3_656
C4 H2 3.2563 no .
C4 H6 3.2494 no .
C4 H34 3.1893 no 3_656
C4 H35 3.1877 no 3_656
C5 H3 3.2374 no .
C5 H35 2.8484 no 3_656
C6 H2 3.2535 no .
C6 H4 3.2525 no .
C6 H8 3.3934 no .
C6 H14 3.2155 no .
C6 H35 3.4280 no 3_656
C7 H6 2.6956 no .
C7 H9 3.2634 no .
C7 H11 3.2555 no .
C7 H18 3.4490 no .
C7 H20 2.9497 no .
C8 H6 2.8758 no .
C8 H10 3.2478 no .
C8 H12 3.2603 no .
C8 H20 3.1393 no .
C9 H11 3.2382 no .
C10 H8 3.2459 no .
C10 H12 3.2648 no .
C11 H9 3.2379 no .
C11 H21 3.5605 no .
C12 H6 3.4148 no .
C12 H8 3.2579 no .
C12 H10 3.2676 no .
C12 H18 3.4954 no .
C12 H20 3.2719 no .
C13 H2 3.2970 no .
C13 H12 2.5942 no .
C13 H15 3.2567 no .
C13 H17 3.2521 no .
C14 H2 3.4111 no .
C14 H12 3.1820 no .
C14 H16 3.2549 no .
C14 H18 3.2491 no .
C15 H17 3.2306 no .
C16 H14 3.2516 no .
C16 H18 3.2597 no .
C17 H12 3.5621 no .
C17 H15 3.2308 no .
C18 H12 2.8518 no .
C18 H14 3.2482 no .
C18 H16 3.2631 no .
C18 H26 3.1301 no .
C19 H18 2.8298 no .
C19 H21 3.2579 no .
C19 H23 3.2672 no .
C19 H26 3.5389 no .
C19 H32 2.5845 no .
C20 H18 2.9485 no .
C20 H22 3.2418 no .
C20 H24 3.2499 no .
C20 H32 3.0953 no .
C21 H23 3.2284 no .
C22 H20 3.2382 no .
C22 H24 3.2484 no .
C23 H21 3.2268 no .
C23 H32 3.5741 no .
C24 H18 3.3965 no .
C24 H20 3.2498 no .
C24 H22 3.2533 no .
C24 H32 2.8809 no .
C25 H24 2.6563 no .
C25 H27 3.2616 no .
C25 H29 3.2547 no .
C25 H36 3.4132 no .
C26 H18 3.4689 no .
C26 H24 3.2917 no .
C26 H28 3.2452 no .
C26 H30 3.2415 no .
C27 H29 3.2346 no .
C28 H26 3.2407 no .
C28 H30 3.2465 no .
C29 H27 3.2365 no .
C30 H24 2.8922 no .
C30 H26 3.2397 no .
C30 H28 3.2494 no .
C31 H30 2.6530 no .
C31 H33 3.2484 no .
C31 H35 3.2673 no .
C32 H30 3.1263 no .
C32 H34 3.2591 no .
C32 H36 3.2579 no .
C32 H37A 3.5097 no .
C33 H35 3.2459 no .
C34 H4 3.4300 no 3_656
C34 H32 3.2606 no .
C34 H36 3.2430 no .
C34 H37C 3.2860 no .
C35 H33 3.2410 no .
C35 H37C 3.0812 no .
C36 H30 3.0976 no .
C36 H32 3.2608 no .
C36 H34 3.2469 no .
C36 H37C 3.2975 no .
C37 H39 2.4015 no 3_656
C38 H8 3.0918 no .
C38 H36 3.1316 no .
C38 H37A 3.1290 no .
C38 H37B 2.6086 no .
C38 H37C 2.6086 no .
C38 H39 3.1340 no .
C39 H37B 2.6597 no 3_656
C39 H37C 2.7234 no 3_656
C39 H39 3.5984 no 3_656
H2 H3 2.3263 no .
H2 H14 3.0685 no .
H2 H39 3.0768 no .
H3 H4 2.3363 no .
H3 H37C 3.4716 no 3_656
H4 H5 2.3205 no .
H4 H34 2.7045 no 3_656
H4 H35 3.3661 no 3_656
H5 H6 2.3294 no .
H5 H34 3.4913 no 3_656
H5 H35 2.7756 no 3_656
H6 H8 2.9781 no .
H6 H14 3.5973 no .
H8 H9 2.3248 no .
H8 H20 3.4524 no .
H9 H10 2.3109 no .
H10 H11 2.3404 no .
H11 H12 2.3416 no .
H12 H14 3.5867 no .
H12 H18 3.0868 no .
H14 H15 2.3359 no .
H15 H16 2.3164 no .
H16 H17 2.3281 no .
H17 H18 2.3419 no .
H18 H20 3.1129 no .
H18 H26 2.7782 no .
H20 H21 2.3142 no .
H20 H32 3.4843 no .
H21 H22 2.3095 no .
H22 H23 2.3302 no .
H23 H24 2.3317 no .
H24 H30 3.0612 no .
H24 H32 3.1450 no .
H26 H27 2.3262 no .
H27 H28 2.3286 no .
H28 H29 2.3207 no .
H29 H30 2.3259 no .
H30 H32 3.4173 no .
H30 H36 3.3596 no .
H32 H33 2.3244 no .
H33 H34 2.3318 no .
H34 H35 2.3246 no .
H35 H36 2.3321 no .
H35 H37C 3.3415 no .
H37A H39 3.3749 no 3_656
H37B H39 2.1687 no 3_656
H37C H39 2.2526 no 3_656
F1 H3 3.3000 no 2_655
F1 H6 3.5255 no 2_555
F1 H8 3.1785 no 2_555
F1 H9 3.3762 no 2_555
F1 H15 3.4616 no 4_464
F1 H16 3.5230 no 4_464
F1 H23 2.4976 no 3_666
F1 H35 2.9844 no 4_454
F1 H36 2.9415 no 4_454
F2 H2 2.3457 no 2_655
F2 H3 2.8153 no 2_655
F2 H9 2.9015 no 2_555
F2 H37B 2.9896 no 4_554
F2 H37C 3.4737 no 4_554
F2 H39 3.0420 no 2_655
F3 H22 3.3305 no 3_666
F3 H23 2.8675 no 3_666
F3 H36 2.4475 no 4_454
F3 H37A 3.4550 no 4_554
F3 H37B 2.7443 no 4_554
F3 H37C 3.5925 no 4_554
F4 H8 2.6642 no 2_555
F4 H9 2.9910 no 2_555
F4 H36 3.1549 no 4_454
F4 H37B 2.8928 no 2_555
F4 H39 3.0589 no 4_454
O1 H9 3.0137 no 1_655
C3 H11 3.2637 no 3_666
C3 H16 3.5862 no 3_766
C4 H11 3.0357 no 3_666
C4 H28 3.5551 no 4_454
C5 H11 3.3391 no 3_666
C5 H12 2.9733 no 3_666
C6 H12 3.1146 no 3_666
C8 H15 3.4907 no 3_666
C8 H27 3.5793 no 1_455
C9 H15 3.0848 no 3_666
C9 H26 3.4338 no 1_455
C9 H27 3.0352 no 1_455
C10 H14 3.4317 no 3_666
C10 H15 3.1434 no 3_666
C10 H26 3.3819 no 1_455
C10 H27 3.0951 no 1_455
C11 H14 2.9174 no 3_666
C11 H15 3.5773 no 3_666
C11 H33 3.5465 no 2_556
C12 H14 3.1053 no 3_666
C13 H10 3.2324 no 1_655
C14 H6 3.1726 no 3_666
C14 H10 3.2040 no 1_655
C15 H6 2.9311 no 3_666
C15 H10 3.1315 no 1_655
C16 H5 3.3930 no 3_666
C16 H6 3.5098 no 3_666
C16 H10 3.0721 no 1_655
C16 H11 3.5912 no 1_655
C17 H5 3.5208 no 3_666
C17 H10 3.0767 no 1_655
C17 H30 3.2531 no 2_656
C17 H32 3.5358 no 2_656
C17 H33 3.5480 no 2_656
C18 H10 3.1447 no 1_655
C20 H27 3.0745 no 1_455
C20 H28 3.1089 no 1_455
C21 H27 3.0438 no 1_455
C21 H28 3.2072 no 1_455
C21 H29 3.1400 no 2_656
C21 H33 3.2908 no 2_556
C21 H34 3.3728 no 2_556
C22 H3 3.3120 no 4_455
C22 H29 3.0648 no 2_656
C22 H30 3.4887 no 2_656
C23 H3 3.3123 no 4_455
C23 H16 3.5589 no 2_646
C23 H30 3.5666 no 2_656
C24 H16 3.5326 no 2_646
C26 H9 3.5433 no 1_655
C26 H34 3.4358 no 2_656
C27 H20 3.3657 no 1_655
C27 H21 3.2175 no 1_655
C27 H34 2.9192 no 2_656
C27 H37A 3.0057 no 1_655
C28 H4 2.9389 no 4_555
C28 H21 3.5859 no 1_655
C28 H32 3.5629 no 1_655
C28 H34 3.0840 no 2_656
C28 H37A 2.7233 no 1_655
C29 H4 3.1658 no 4_555
C29 H5 3.3762 no 4_555
C29 H22 3.1371 no 2_646
C29 H37A 3.2081 no 1_655
C30 H17 3.3170 no 2_646
C30 H22 3.4967 no 2_646
C31 H17 3.4538 no 2_646
C32 H17 2.7935 no 2_646
C32 H28 3.0918 no 1_455
C33 H17 2.9291 no 2_646
C33 H21 3.0009 no 2_546
C33 H28 3.5426 no 1_455
C34 H21 3.1922 no 2_546
C35 H23 3.1951 no 2_646
C35 H24 3.4659 no 2_646
C36 H23 3.3380 no 2_646
C37 H22 3.3714 no 2_546
B1 H2 3.5886 no 2_655
B1 H3 3.4868 no 2_655
B1 H8 3.4023 no 2_555
B1 H9 3.3043 no 2_555
B1 H23 3.0430 no 3_666
B1 H36 2.9217 no 4_454
B1 H37B 3.4817 no 4_554
H2 F2 2.3457 no 2_645
H2 B1 3.5886 no 2_645
H2 H9 3.1823 no 1_655
H3 F1 3.3000 no 2_645
H3 F2 2.8153 no 2_645
H3 C22 3.3120 no 4_554
H3 C23 3.3123 no 4_554
H3 B1 3.4868 no 2_645
H3 H11 3.5944 no 3_666
H3 H16 2.9773 no 3_766
H3 H22 3.1147 no 4_554
H3 H23 3.1291 no 4_554
H4 C28 2.9389 no 4_454
H4 C29 3.1658 no 4_454
H4 H11 3.2262 no 3_666
H4 H28 2.6207 no 4_454
H4 H29 3.0307 no 4_454
H5 C16 3.3930 no 3_666
H5 C17 3.5208 no 3_666
H5 C29 3.3762 no 4_454
H5 H12 2.9538 no 3_666
H5 H16 3.5789 no 3_666
H5 H24 3.4498 no 4_454
H5 H29 3.1624 no 4_454
H6 F1 3.5255 no 2_545
H6 C14 3.1726 no 3_666
H6 C15 2.9311 no 3_666
H6 C16 3.5098 no 3_666
H6 H12 3.1806 no 3_666
H6 H14 3.3308 no 3_666
H6 H15 2.9167 no 3_666
H8 F1 3.1785 no 2_545
H8 F4 2.6642 no 2_545
H8 B1 3.4023 no 2_545
H9 F1 3.3762 no 2_545
H9 F2 2.9015 no 2_545
H9 F4 2.9910 no 2_545
H9 O1 3.0137 no 1_455
H9 C26 3.5433 no 1_455
H9 B1 3.3043 no 2_545
H9 H2 3.1823 no 1_455
H9 H15 3.3082 no 3_666
H9 H26 3.0383 no 1_455
H9 H27 3.1603 no 1_455
H10 C13 3.2324 no 1_455
H10 C14 3.2040 no 1_455
H10 C15 3.1315 no 1_455
H10 C16 3.0721 no 1_455
H10 C17 3.0767 no 1_455
H10 C18 3.1447 no 1_455
H10 H15 3.4140 no 3_666
H10 H16 3.5581 no 1_455
H10 H17 3.5700 no 1_455
H10 H26 2.9365 no 1_455
H10 H27 3.2484 no 1_455
H10 H33 3.5586 no 2_556
H11 C3 3.2637 no 3_666
H11 C4 3.0357 no 3_666
H11 C5 3.3391 no 3_666
H11 C16 3.5912 no 1_455
H11 H3 3.5944 no 3_666
H11 H4 3.2262 no 3_666
H11 H14 3.0082 no 3_666
H11 H16 3.4442 no 1_455
H11 H33 3.1810 no 2_556
H12 C5 2.9733 no 3_666
H12 C6 3.1146 no 3_666
H12 H5 2.9538 no 3_666
H12 H6 3.1806 no 3_666
H12 H14 3.3022 no 3_666
H14 C10 3.4317 no 3_666
H14 C11 2.9174 no 3_666
H14 C12 3.1053 no 3_666
H14 H6 3.3308 no 3_666
H14 H11 3.0082 no 3_666
H14 H12 3.3022 no 3_666
H15 F1 3.4616 no 4_565
H15 C8 3.4907 no 3_666
H15 C9 3.0848 no 3_666
H15 C10 3.1434 no 3_666
H15 C11 3.5773 no 3_666
H15 H6 2.9167 no 3_666
H15 H9 3.3082 no 3_666
H15 H10 3.4140 no 3_666
H16 F1 3.5230 no 4_565
H16 C3 3.5862 no 3_766
H16 C23 3.5589 no 2_656
H16 C24 3.5326 no 2_656
H16 H3 2.9773 no 3_766
H16 H5 3.5789 no 3_666
H16 H10 3.5581 no 1_655
H16 H11 3.4442 no 1_655
H16 H23 3.3752 no 2_656
H16 H24 3.3137 no 2_656
H16 H32 3.1803 no 2_656
H17 C30 3.3170 no 2_656
H17 C31 3.4538 no 2_656
H17 C32 2.7935 no 2_656
H17 C33 2.9291 no 2_656
H17 H10 3.5700 no 1_655
H17 H30 2.5011 no 2_656
H17 H32 2.8248 no 2_656
H17 H33 3.0294 no 2_656
H20 C27 3.3657 no 1_455
H20 H27 2.6195 no 1_455
H20 H28 3.1253 no 1_455
H21 C27 3.2175 no 1_455
H21 C28 3.5859 no 1_455
H21 C33 3.0009 no 2_556
H21 C34 3.1922 no 2_556
H21 H27 2.5429 no 1_455
H21 H28 3.2698 no 1_455
H21 H29 2.9849 no 2_656
H21 H33 2.3828 no 2_556
H21 H34 2.7730 no 2_556
H22 F3 3.3305 no 3_666
H22 C29 3.1371 no 2_656
H22 C30 3.4967 no 2_656
H22 C37 3.3714 no 2_556
H22 H3 3.1147 no 4_455
H22 H29 2.8571 no 2_656
H22 H30 3.4820 no 2_656
H22 H33 3.5828 no 2_556
H22 H34 3.4490 no 2_556
H22 H37A 3.0188 no 2_556
H22 H37C 2.9627 no 2_556
H23 F1 2.4976 no 3_666
H23 F3 2.8675 no 3_666
H23 C35 3.1951 no 2_656
H23 C36 3.3380 no 2_656
H23 B1 3.0430 no 3_666
H23 H3 3.1291 no 4_455
H23 H16 3.3752 no 2_646
H23 H30 3.5964 no 2_656
H23 H35 2.9610 no 2_656
H23 H36 3.2079 no 2_656
H24 C35 3.4659 no 2_656
H24 H5 3.4498 no 4_555
H24 H16 3.3137 no 2_646
H24 H34 3.4465 no 2_656
H24 H35 3.1997 no 2_656
H26 C9 3.4338 no 1_655
H26 C10 3.3819 no 1_655
H26 H9 3.0383 no 1_655
H26 H10 2.9365 no 1_655
H27 C8 3.5793 no 1_655
H27 C9 3.0352 no 1_655
H27 C10 3.0951 no 1_655
H27 C20 3.0745 no 1_655
H27 C21 3.0438 no 1_655
H27 H9 3.1603 no 1_655
H27 H10 3.2484 no 1_655
H27 H20 2.6195 no 1_655
H27 H21 2.5429 no 1_655
H27 H33 3.3079 no 2_656
H27 H34 3.0172 no 2_656
H27 H37A 3.2456 no 1_655
H28 C4 3.5551 no 4_555
H28 C20 3.1089 no 1_655
H28 C21 3.2072 no 1_655
H28 C32 3.0918 no 1_655
H28 C33 3.5426 no 1_655
H28 H4 2.6207 no 4_555
H28 H20 3.1253 no 1_655
H28 H21 3.2698 no 1_655
H28 H32 2.6512 no 1_655
H28 H33 3.4829 no 1_655
H28 H34 3.2784 no 2_656
H28 H37A 2.7973 no 1_655
H29 C21 3.1400 no 2_646
H29 C22 3.0648 no 2_646
H29 H4 3.0307 no 4_555
H29 H5 3.1624 no 4_555
H29 H21 2.9849 no 2_646
H29 H22 2.8571 no 2_646
H29 H33 3.3826 no 1_655
H29 H37A 3.5614 no 1_655
H30 C17 3.2531 no 2_646
H30 C22 3.4887 no 2_646
H30 C23 3.5666 no 2_646
H30 H17 2.5011 no 2_646
H30 H22 3.4820 no 2_646
H30 H23 3.5964 no 2_646
H32 C17 3.5358 no 2_646
H32 C28 3.5629 no 1_455
H32 H16 3.1803 no 2_646
H32 H17 2.8248 no 2_646
H32 H28 2.6512 no 1_455
H33 C11 3.5465 no 2_546
H33 C17 3.5480 no 2_646
H33 C21 3.2908 no 2_546
H33 H10 3.5586 no 2_546
H33 H11 3.1810 no 2_546
H33 H17 3.0294 no 2_646
H33 H21 2.3828 no 2_546
H33 H22 3.5828 no 2_546
H33 H27 3.3079 no 2_646
H33 H28 3.4829 no 1_455
H33 H29 3.3826 no 1_455
H34 C21 3.3728 no 2_546
H34 C26 3.4358 no 2_646
H34 C27 2.9192 no 2_646
H34 C28 3.0840 no 2_646
H34 H21 2.7730 no 2_546
H34 H22 3.4490 no 2_546
H34 H24 3.4465 no 2_646
H34 H27 3.0172 no 2_646
H34 H28 3.2784 no 2_646
H35 F1 2.9844 no 4_555
H35 H23 2.9610 no 2_646
H35 H24 3.1997 no 2_646
H36 F1 2.9415 no 4_555
H36 F3 2.4475 no 4_555
H36 F4 3.1549 no 4_555
H36 B1 2.9217 no 4_555
H36 H23 3.2079 no 2_646
H37A F3 3.4550 no 4_455
H37A C27 3.0057 no 1_455
H37A C28 2.7233 no 1_455
H37A C29 3.2081 no 1_455
H37A H22 3.0188 no 2_546
H37A H27 3.2456 no 1_455
H37A H28 2.7973 no 1_455
H37A H29 3.5614 no 1_455
H37B F2 2.9896 no 4_455
H37B F3 2.7443 no 4_455
H37B F4 2.8928 no 2_545
H37B B1 3.4817 no 4_455
H37C F2 3.4737 no 4_455
H37C F3 3.5925 no 4_455
H37C H22 2.9627 no 2_546
H39 F2 3.0420 no 2_645
H39 F4 3.0589 no 4_555
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
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
P1 Cu1 P2 C19 18.19(7) no . .
P1 Cu1 P2 C25 -100.74(6) no . .
P1 Cu1 P2 C31 139.50(5) no . .
P2 Cu1 P1 C1 170.61(4) no . .
P2 Cu1 P1 C7 -70.42(6) no . .
P2 Cu1 P1 C13 49.03(7) no . .
O1 Cu1 P1 C1 54.69(11) no . .
O1 Cu1 P1 C7 173.66(11) no . .
O1 Cu1 P1 C13 -66.88(12) no . .
P1 Cu1 N1 C38 -107.3(2) no . .
P1 Cu1 N1 C39 77.6(2) no . .
N1 Cu1 P1 C1 -45.42(12) no . .
N1 Cu1 P1 C7 73.54(11) no . .
N1 Cu1 P1 C13 -167.00(11) no . .
O1 Cu1 P2 C19 139.83(11) no . .
O1 Cu1 P2 C25 20.89(11) no . .
O1 Cu1 P2 C31 -98.87(11) no . .
P2 Cu1 N1 C38 39.3(3) no . .
P2 Cu1 N1 C39 -135.77(18) no . .
N1 Cu1 P2 C19 -123.35(11) no . .
N1 Cu1 P2 C25 117.72(11) no . .
N1 Cu1 P2 C31 -2.04(12) no . .
O1 Cu1 N1 C38 140.0(2) no . .
O1 Cu1 N1 C39 -35.1(2) no . .
Cu1 P1 C1 C2 -55.0(3) no . .
Cu1 P1 C1 C6 123.2(2) no . .
Cu1 P1 C7 C8 -48.9(3) no . .
Cu1 P1 C7 C12 128.2(3) no . .
Cu1 P1 C13 C14 137.1(2) no . .
Cu1 P1 C13 C18 -43.7(3) no . .
C1 P1 C7 C8 74.9(3) no . .
C1 P1 C7 C12 -108.0(3) no . .
C7 P1 C1 C2 -177.2(2) no . .
C7 P1 C1 C6 1.1(3) no . .
C1 P1 C13 C14 10.4(3) no . .
C1 P1 C13 C18 -170.5(3) no . .
C13 P1 C1 C2 74.5(3) no . .
C13 P1 C1 C6 -107.3(3) no . .
C7 P1 C13 C14 -99.5(3) no . .
C7 P1 C13 C18 79.6(3) no . .
C13 P1 C7 C8 -176.8(3) no . .
C13 P1 C7 C12 0.3(4) no . .
Cu1 P2 C19 C20 38.5(3) no . .
Cu1 P2 C19 C24 -144.6(2) no . .
Cu1 P2 C25 C26 40.3(3) no . .
Cu1 P2 C25 C30 -141.1(2) no . .
Cu1 P2 C31 C32 -134.8(2) no . .
Cu1 P2 C31 C36 43.9(3) no . .
C19 P2 C25 C26 -86.6(3) no . .
C19 P2 C25 C30 92.0(3) no . .
C25 P2 C19 C20 162.2(2) no . .
C25 P2 C19 C24 -20.8(3) no . .
C19 P2 C31 C32 -5.9(3) no . .
C19 P2 C31 C36 172.8(2) no . .
C31 P2 C19 C20 -90.1(3) no . .
C31 P2 C19 C24 86.9(3) no . .
C25 P2 C31 C32 101.1(3) no . .
C25 P2 C31 C36 -80.2(3) no . .
C31 P2 C25 C26 167.2(2) no . .
C31 P2 C25 C30 -14.3(3) no . .
C37 O2 C38 N1 -178.3(5) no . .
C37 O2 C38 C39 5.3(8) no . 3_656
Cu1 N1 C38 O2 9.2(5) no . .
Cu1 N1 C38 C39 -174.4(2) no . 3_656
Cu1 N1 C39 C38 174.5(2) no . 3_656
C38 N1 C39 C38 -0.9(5) no . 3_656
C39 N1 C38 O2 -175.6(3) no . .
C39 N1 C38 C39 0.9(5) no . 3_656
P1 C1 C2 C3 179.7(2) no . .
P1 C1 C6 C5 -178.9(2) no . .
C2 C1 C6 C5 -0.8(5) no . .
C6 C1 C2 C3 1.4(6) no . .
C1 C2 C3 C4 -0.5(6) no . .
C2 C3 C4 C5 -1.1(7) no . .
C3 C4 C5 C6 1.8(7) no . .
C4 C5 C6 C1 -0.9(6) no . .
P1 C7 C8 C9 178.3(3) no . .
P1 C7 C12 C11 -177.1(3) no . .
C8 C7 C12 C11 -0.1(6) no . .
C12 C7 C8 C9 1.1(6) no . .
C7 C8 C9 C10 -1.5(7) no . .
C8 C9 C10 C11 0.9(8) no . .
C9 C10 C11 C12 0.1(7) no . .
C10 C11 C12 C7 -0.5(7) no . .
P1 C13 C14 C15 176.8(2) no . .
P1 C13 C18 C17 -176.6(2) no . .
C14 C13 C18 C17 2.6(6) no . .
C18 C13 C14 C15 -2.3(6) no . .
C13 C14 C15 C16 1.1(6) no . .
C14 C15 C16 C17 -0.2(7) no . .
C15 C16 C17 C18 0.5(7) no . .
C16 C17 C18 C13 -1.7(6) no . .
P2 C19 C20 C21 175.7(2) no . .
P2 C19 C24 C23 -176.6(3) no . .
C20 C19 C24 C23 0.4(6) no . .
C24 C19 C20 C21 -1.5(5) no . .
C19 C20 C21 C22 1.3(6) no . .
C20 C21 C22 C23 0.1(7) no . .
C21 C22 C23 C24 -1.2(7) no . .
C22 C23 C24 C19 0.9(7) no . .
P2 C25 C26 C27 178.2(2) no . .
P2 C25 C30 C29 -177.6(2) no . .
C26 C25 C30 C29 0.9(6) no . .
C30 C25 C26 C27 -0.5(6) no . .
C25 C26 C27 C28 -0.2(6) no . .
C26 C27 C28 C29 0.4(6) no . .
C27 C28 C29 C30 0.1(6) no . .
C28 C29 C30 C25 -0.8(6) no . .
P2 C31 C32 C33 179.8(2) no . .
P2 C31 C36 C35 -179.0(3) no . .
C32 C31 C36 C35 -0.3(6) no . .
C36 C31 C32 C33 1.1(6) no . .
C31 C32 C33 C34 -1.2(7) no . .
C32 C33 C34 C35 0.5(7) no . .
C33 C34 C35 C36 0.4(7) no . .
C34 C35 C36 C31 -0.5(7) no . .
O2 C38 C39 N1 175.3(4) no 3_656 3_656
N1 C38 C39 N1 -0.9(6) no 3_656 3_656
