#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/58/2225822.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_2225822
loop_
_publ_author_name
'Seredyuk, Maksym'
'Znovjyak, Kateryna O.'
'Moroz, Yurii S.'
'Pavlenko, Vadim A.'
'Fritsky, Igor O.'
_publ_section_title
;
 catena-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1H-pyrazol-4-yl)
 selenide]] bis(tetrafluoridoborate) bis(triphenylphosphine oxide)
 monohydrate]
;
_journal_coeditor_code           DS2023
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m527
_journal_paper_doi               10.1107/S1600536810012997
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C10 H14 N4 Se)2 (H2 O)] (B F4)2 , 2C18 H15 O P , H2 O'
_chemical_formula_moiety
'C20 H30 Cu N8 O Se2 2+ , 2B F4 - , 2C18 H15 O P , H2 O'
_chemical_formula_sum            'C56 H64 B2 Cu F8 N8 O5 P2 Se2'
_chemical_formula_weight         1386.17
_chemical_name_systematic
;
catena-Poly[[[aquacopper(II)]bis[μ-bis(3,5-dimethyl-1H-
pyrazol-4-yl) selenide] bis(tetrafluoridoborate) bis(triphenylphosphine oxide)
monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.4560(4)
_cell_length_b                   15.3590(4)
_cell_length_c                   18.4910(6)
_cell_measurement_reflns_used    34362
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      3.12
_cell_volume                     6038.1(4)
_computing_cell_refinement       'KM-4-CCD (Kuma, 1999)'
_computing_data_collection       'KM-4-CCD (Kuma, 1999)'
_computing_data_reduction        'KM-4-CCD (Kuma, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4 CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0323P)²+9.8106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6210
_reflns_number_total             6876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ds2023.cif
_cod_data_source_block           I
_cod_original_cell_volume        6038.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225822
_cod_database_fobs_code          2225822
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
C C1 0.76965(12) 0.52259(18) 0.58609(14) 0.0230(6) Uani d . 1 . .
H H1A 0.7463 0.4882 0.6180 0.035 Uiso calc R 1 . .
H H1B 0.7520 0.5126 0.5351 0.035 Uiso calc R 1 . .
H H1C 0.7664 0.5845 0.5977 0.035 Uiso calc R 1 . .
C C2 0.83728(11) 0.49578(16) 0.59738(12) 0.0161(5) Uani d . 1 . .
C C3 0.87223(11) 0.44383(15) 0.55608(12) 0.0150(5) Uani d . 1 . .
C C4 0.93294(11) 0.43713(15) 0.59578(12) 0.0140(5) Uani d . 1 . .
C C5 0.98757(11) 0.38947(16) 0.57328(13) 0.0163(5) Uani d . 1 . .
H H5A 1.0132 0.4296 0.5485 0.025 Uiso calc R 1 . .
H H5B 0.9724 0.3421 0.5400 0.025 Uiso calc R 1 . .
H H5C 1.0131 0.3653 0.6165 0.025 Uiso calc R 1 . .
C C6 0.97077(12) 0.35740(16) 0.37061(14) 0.0199(5) Uani d . 1 . .
H H6A 0.9845 0.3431 0.3236 0.030 Uiso calc R 1 . .
H H6B 0.9494 0.3070 0.3885 0.030 Uiso calc R 1 . .
H H6C 1.0075 0.3725 0.4059 0.030 Uiso calc R 1 . .
C C7 0.92668(11) 0.43281(15) 0.36128(12) 0.0142(5) Uani d . 1 . .
C C8 0.87522(11) 0.45220(15) 0.39826(12) 0.0134(5) Uani d . 1 . .
C C9 0.84777(11) 0.52685(16) 0.36613(12) 0.0156(5) Uani d . 1 . .
C C10 0.78973(12) 0.57463(17) 0.37889(14) 0.0207(5) Uani d . 1 . .
H H10A 0.7855 0.6274 0.3489 0.031 Uiso calc R 1 . .
H H10B 0.7926 0.5906 0.4305 0.031 Uiso calc R 1 . .
H H10C 0.7530 0.5372 0.3656 0.031 Uiso calc R 1 . .
C C11 0.93216(12) 0.04009(16) 0.84170(13) 0.0172(5) Uani d . 1 . .
C C12 0.97655(13) -0.02714(16) 0.84964(13) 0.0204(5) Uani d . 1 . .
H H12 1.0177 -0.0166 0.8740 0.024 Uiso calc R 1 . .
C C13 0.96033(14) -0.10957(17) 0.82184(15) 0.0264(6) Uani d . 1 . .
H H13 0.9906 -0.1551 0.8269 0.032 Uiso calc R 1 . .
C C14 0.90039(15) -0.12532(19) 0.78687(15) 0.0326(7) Uani d . 1 . .
H H14 0.8894 -0.1818 0.7683 0.039 Uiso calc R 1 . .
C C15 0.85628(15) -0.0592(2) 0.77881(15) 0.0328(7) Uani d . 1 . .
H H15 0.8151 -0.0704 0.7547 0.039 Uiso calc R 1 . .
C C16 0.87171(13) 0.02374(18) 0.80581(14) 0.0252(6) Uani d . 1 . .
H H16 0.8413 0.0690 0.7999 0.030 Uiso calc R 1 . .
C C17 0.89479(12) 0.09403(16) 0.99831(13) 0.0192(5) Uani d . 1 . .
H H17 0.9065 0.0365 0.9869 0.023 Uiso calc R 1 . .
C C18 0.86575(12) 0.10921(18) 1.06015(14) 0.0234(6) Uani d . 1 . .
H H18 0.8580 0.0620 1.0909 0.028 Uiso calc R 1 . .
C C19 0.84825(13) 0.19234(19) 1.07704(15) 0.0263(6) Uani d . 1 . .
H H19 0.8285 0.2024 1.1193 0.032 Uiso calc R 1 . .
C C20 0.90673(11) 0.16311(15) 0.95319(13) 0.0151(5) Uani d . 1 . .
C C21 1.07652(13) 0.14666(17) 0.86366(15) 0.0234(6) Uani d . 1 . .
H H21 1.0631 0.1465 0.8126 0.028 Uiso calc R 1 . .
C C22 1.11652(13) 0.14863(17) 1.01317(15) 0.0236(6) Uani d . 1 . .
H H22 1.1304 0.1496 1.0642 0.028 Uiso calc R 1 . .
C C23 1.05261(12) 0.14969(16) 0.98780(13) 0.0183(5) Uani d . 1 . .
H H23 1.0228 0.1510 1.0215 0.022 Uiso calc R 1 . .
C C24 1.03194(12) 0.14881(15) 0.91255(13) 0.0160(5) Uani d . 1 . .
C C25 1.16016(13) 0.14610(17) 0.96428(16) 0.0262(6) Uani d . 1 . .
H H25 1.2038 0.1453 0.9819 0.031 Uiso calc R 1 . .
C C26 0.88851(13) 0.24716(17) 0.97001(15) 0.0244(6) Uani d . 1 . .
H H26 0.8959 0.2945 0.9392 0.029 Uiso calc R 1 . .
C C27 0.85963(14) 0.26146(19) 1.03183(16) 0.0311(7) Uani d . 1 . .
H H27 0.8476 0.3188 1.0434 0.037 Uiso calc R 1 . .
C C28 1.14020(13) 0.14472(19) 0.88991(16) 0.0283(6) Uani d . 1 . .
H H28 1.1703 0.1424 0.8567 0.034 Uiso calc R 1 . .
N N1 0.87644(9) 0.51791(13) 0.65756(10) 0.0159(4) Uani d . 1 . .
H H1N 0.8655 0.5510 0.6926 0.019 Uiso calc R 1 . .
N N2 0.93546(9) 0.48303(13) 0.65830(10) 0.0132(4) Uani d . 1 . .
N N3 0.93111(9) 0.49421(12) 0.30991(10) 0.0130(4) Uani d . 1 . .
N N4 0.88268(9) 0.55081(13) 0.31437(10) 0.0140(4) Uani d . 1 . .
H H4N 0.8752 0.5973 0.2867 0.017 Uiso calc R 1 . .
O O1 1.0000 0.33717(15) 0.7500 0.0184(5) Uani d S 1 . .
H H1O 0.9810 0.3047 0.7736 0.028 Uiso d R 1 . .
O O2 0.93330(8) 0.21702(11) 0.81896(9) 0.0200(4) Uani d . 1 . .
O O1W 0.84524(9) 0.31134(11) 0.72590(10) 0.0238(4) Uani d . 1 . .
H H1W 0.8041 0.2973 0.7207 0.036 Uiso d R 1 . .
H H2W 0.8687 0.2652 0.7505 0.036 Uiso d R 1 . .
Cu Cu1 1.0000 0.48181(3) 0.7500 0.01134(9) Uani d S 1 . .
Se Se1 0.841882(11) 0.382203(16) 0.468941(12) 0.01567(7) Uani d . 1 . .
P P1 0.94959(3) 0.14841(4) 0.87644(3) 0.01450(13) Uani d . 1 . .
B B1 0.71450(15) 0.1759(2) 0.75026(17) 0.0261(7) Uani d . 1 . .
F F4 0.65217(8) 0.17089(10) 0.76495(9) 0.0292(4) Uani d . 1 . .
F F3 0.75223(9) 0.21024(12) 0.81081(10) 0.0423(5) Uani d . 1 . .
F F1 0.73540(9) 0.09284(12) 0.73760(10) 0.0459(5) Uani d . 1 . .
F F2 0.71809(9) 0.22853(14) 0.68996(10) 0.0503(5) Uani d . 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'
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 106.0(2) ?
N1 C2 C1 . . 122.2(2) ?
C3 C2 C1 . . 131.7(2) ?
C2 C3 C4 . . 106.5(2) ?
C2 C3 Se1 . . 126.91(18) ?
C4 C3 Se1 . . 126.17(17) ?
N2 C4 C3 . . 109.6(2) ?
N2 C4 C5 . . 123.7(2) ?
C3 C4 C5 . . 126.7(2) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N3 C7 C8 . . 109.2(2) ?
N3 C7 C6 . . 121.3(2) ?
C8 C7 C6 . . 129.5(2) ?
C9 C8 C7 . . 106.4(2) ?
C9 C8 Se1 . . 125.73(18) ?
C7 C8 Se1 . . 127.30(18) ?
N4 C9 C8 . . 106.6(2) ?
N4 C9 C10 . . 122.4(2) ?
C8 C9 C10 . . 130.9(2) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C16 C11 C12 . . 119.5(2) ?
C16 C11 P1 . . 118.0(2) ?
C12 C11 P1 . . 122.53(19) ?
C13 C12 C11 . . 120.0(3) ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.2(3) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.2(3) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.5(3) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C15 C16 C11 . . 119.7(3) ?
C15 C16 H16 . . 120.2 ?
C11 C16 H16 . . 120.2 ?
C18 C17 C20 . . 120.1(2) ?
C18 C17 H17 . . 119.9 ?
C20 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.4(2) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C18 C19 C27 . . 119.7(2) ?
C18 C19 H19 . . 120.2 ?
C27 C19 H19 . . 120.2 ?
C17 C20 C26 . . 119.4(2) ?
C17 C20 P1 . . 121.94(18) ?
C26 C20 P1 . . 118.57(18) ?
C28 C21 C24 . . 120.0(2) ?
C28 C21 H21 . . 120.0 ?
C24 C21 H21 . . 120.0 ?
C25 C22 C23 . . 120.2(2) ?
C25 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C22 C23 C24 . . 120.1(2) ?
C22 C23 H23 . . 120.0 ?
C24 C23 H23 . . 120.0 ?
C21 C24 C23 . . 119.2(2) ?
C21 C24 P1 . . 118.74(19) ?
C23 C24 P1 . . 122.04(19) ?
C28 C25 C22 . . 120.2(3) ?
C28 C25 H25 . . 119.9 ?
C22 C25 H25 . . 119.9 ?
C27 C26 C20 . . 119.9(2) ?
C27 C26 H26 . . 120.0 ?
C20 C26 H26 . . 120.0 ?
C26 C27 C19 . . 120.5(3) ?
C26 C27 H27 . . 119.8 ?
C19 C27 H27 . . 119.8 ?
C25 C28 C21 . . 120.4(2) ?
C25 C28 H28 . . 119.8 ?
C21 C28 H28 . . 119.8 ?
C2 N1 N2 . . 112.47(19) ?
C2 N1 H1N . . 123.8 ?
N2 N1 H1N . . 123.8 ?
C4 N2 N1 . . 105.36(18) ?
C4 N2 Cu1 . . 130.69(16) ?
N1 N2 Cu1 . . 122.26(14) ?
C7 N3 N4 . . 105.99(18) ?
C7 N3 Cu1 . 5_766 130.26(16) ?
N4 N3 Cu1 . 5_766 122.83(14) ?
C9 N4 N3 . . 111.75(19) ?
C9 N4 H4N . . 124.1 ?
N3 N4 H4N . . 124.1 ?
Cu1 O1 H1O . . 128.2 ?
H1W O1W H2W . . 108.7 ?
N3 Cu1 N3 6_566 5_766 158.75(11) ?
N3 Cu1 N2 6_566 . 89.38(8) ?
N3 Cu1 N2 5_766 . 90.43(8) ?
N3 Cu1 N2 6_566 2_756 90.43(8) ?
N3 Cu1 N2 5_766 2_756 89.38(8) ?
N2 Cu1 N2 . 2_756 178.95(11) ?
N3 Cu1 O1 6_566 . 100.62(6) ?
N3 Cu1 O1 5_766 . 100.62(6) ?
N2 Cu1 O1 . . 90.53(6) ?
N2 Cu1 O1 2_756 . 90.53(6) ?
C8 Se1 C3 . . 100.52(10) ?
O2 P1 C24 . . 112.46(11) ?
O2 P1 C11 . . 112.16(11) ?
C24 P1 C11 . . 106.30(11) ?
O2 P1 C20 . . 111.92(11) ?
C24 P1 C20 . . 106.62(11) ?
C11 P1 C20 . . 106.98(11) ?
F1 B1 F2 . . 110.3(2) ?
F1 B1 F3 . . 108.6(3) ?
F2 B1 F3 . . 109.7(3) ?
F1 B1 F4 . . 108.7(2) ?
F2 B1 F4 . . 110.2(2) ?
F3 B1 F4 . . 109.3(2) ?
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
C1 C2 . 1.496(3) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 N1 . 1.345(3) ?
C2 C3 . 1.392(3) ?
C3 C4 . 1.410(3) ?
C3 Se1 . 1.906(2) ?
C4 N2 . 1.349(3) ?
C4 C5 . 1.488(3) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.491(3) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 N3 . 1.351(3) ?
C7 C8 . 1.407(3) ?
C8 C9 . 1.386(3) ?
C8 Se1 . 1.905(2) ?
C9 N4 . 1.344(3) ?
C9 C10 . 1.491(3) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C16 . 1.398(4) ?
C11 C12 . 1.399(4) ?
C11 P1 . 1.804(2) ?
C12 C13 . 1.393(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.381(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.383(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.394(3) ?
C17 C20 . 1.395(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.378(4) ?
C18 H18 . 0.9500 ?
C19 C27 . 1.393(4) ?
C19 H19 . 0.9500 ?
C20 C26 . 1.396(3) ?
C20 P1 . 1.806(2) ?
C21 C28 . 1.387(4) ?
C21 C24 . 1.402(3) ?
C21 H21 . 0.9500 ?
C22 C25 . 1.387(4) ?
C22 C23 . 1.388(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.402(3) ?
C23 H23 . 0.9500 ?
C24 P1 . 1.803(3) ?
C25 C28 . 1.384(4) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.389(4) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
N1 N2 . 1.373(3) ?
N1 H1N . 0.8800 ?
N2 Cu1 . 2.0397(19) ?
N3 N4 . 1.366(3) ?
N3 Cu1 5_766 1.9971(19) ?
N4 H4N . 0.8800 ?
O1 Cu1 . 2.222(2) ?
O1 H1O . 0.8082 ?
O2 P1 . 1.5040(17) ?
O1W H1W . 0.9003 ?
O1W H2W . 0.9489 ?
Cu1 N3 6_566 1.9971(19) ?
Cu1 N3 5_766 1.9971(19) ?
Cu1 N2 2_756 2.0397(19) ?
B1 F1 . 1.383(4) ?
B1 F2 . 1.387(4) ?
B1 F3 . 1.394(4) ?
B1 F4 . 1.402(4) ?
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
O1W H1W F2 . 0.90 2.14 3.002(3) 161.0
O1W H1W F3 . 0.90 2.51 3.115(3) 124.8
O1W H2W O2 . 0.95 1.90 2.785(3) 154.7
O1 H1O O2 . 0.81 1.95 2.752(2) 172.5
N1 H1N F4 4_656 0.88 2.06 2.861(3) 151.6
N4 H4N O1W 6_565 0.88 1.86 2.730(3) 170.1
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
N1 C2 C3 C4 . . . . 0.3(3) ?
C1 C2 C3 C4 . . . . -176.6(3) ?
N1 C2 C3 Se1 . . . . 173.45(17) ?
C1 C2 C3 Se1 . . . . -3.4(4) ?
C2 C3 C4 N2 . . . . -0.3(3) ?
Se1 C3 C4 N2 . . . . -173.53(16) ?
C2 C3 C4 C5 . . . . -178.8(2) ?
Se1 C3 C4 C5 . . . . 8.0(3) ?
N3 C7 C8 C9 . . . . 1.3(3) ?
C6 C7 C8 C9 . . . . -176.6(2) ?
N3 C7 C8 Se1 . . . . 173.23(16) ?
C6 C7 C8 Se1 . . . . -4.7(4) ?
C7 C8 C9 N4 . . . . -1.6(3) ?
Se1 C8 C9 N4 . . . . -173.66(16) ?
C7 C8 C9 C10 . . . . 175.6(2) ?
Se1 C8 C9 C10 . . . . 3.5(4) ?
C16 C11 C12 C13 . . . . 0.0(4) ?
P1 C11 C12 C13 . . . . 179.83(19) ?
C11 C12 C13 C14 . . . . -0.5(4) ?
C12 C13 C14 C15 . . . . 0.5(4) ?
C13 C14 C15 C16 . . . . -0.1(4) ?
C14 C15 C16 C11 . . . . -0.4(4) ?
C12 C11 C16 C15 . . . . 0.4(4) ?
P1 C11 C16 C15 . . . . -179.4(2) ?
C20 C17 C18 C19 . . . . 0.4(4) ?
C17 C18 C19 C27 . . . . 0.1(4) ?
C18 C17 C20 C26 . . . . -0.9(4) ?
C18 C17 C20 P1 . . . . 175.1(2) ?
C25 C22 C23 C24 . . . . -0.4(4) ?
C28 C21 C24 C23 . . . . 0.5(4) ?
C28 C21 C24 P1 . . . . -178.4(2) ?
C22 C23 C24 C21 . . . . 0.2(4) ?
C22 C23 C24 P1 . . . . 179.02(19) ?
C23 C22 C25 C28 . . . . 0.1(4) ?
C17 C20 C26 C27 . . . . 0.9(4) ?
P1 C20 C26 C27 . . . . -175.2(2) ?
C20 C26 C27 C19 . . . . -0.5(4) ?
C18 C19 C27 C26 . . . . -0.1(5) ?
C22 C25 C28 C21 . . . . 0.6(4) ?
C24 C21 C28 C25 . . . . -0.9(4) ?
C3 C2 N1 N2 . . . . -0.2(3) ?
C1 C2 N1 N2 . . . . 177.0(2) ?
C3 C4 N2 N1 . . . . 0.2(2) ?
C5 C4 N2 N1 . . . . 178.7(2) ?
C3 C4 N2 Cu1 . . . . 165.24(16) ?
C5 C4 N2 Cu1 . . . . -16.2(3) ?
C2 N1 N2 C4 . . . . 0.0(3) ?
C2 N1 N2 Cu1 . . . . -166.62(16) ?
C8 C7 N3 N4 . . . . -0.5(2) ?
C6 C7 N3 N4 . . . . 177.6(2) ?
C8 C7 N3 Cu1 . . . 5_766 168.54(16) ?
C6 C7 N3 Cu1 . . . 5_766 -13.4(3) ?
C8 C9 N4 N3 . . . . 1.3(3) ?
C10 C9 N4 N3 . . . . -176.2(2) ?
C7 N3 N4 C9 . . . . -0.5(2) ?
Cu1 N3 N4 C9 5_766 . . . -170.57(15) ?
C4 N2 Cu1 N3 . . . 6_566 -146.4(2) ?
N1 N2 Cu1 N3 . . . 6_566 16.47(17) ?
C4 N2 Cu1 N3 . . . 5_766 54.8(2) ?
N1 N2 Cu1 N3 . . . 5_766 -142.28(17) ?
C4 N2 Cu1 O1 . . . . -45.8(2) ?
N1 N2 Cu1 O1 . . . . 117.09(17) ?
C9 C8 Se1 C3 . . . . -84.4(2) ?
C7 C8 Se1 C3 . . . . 105.1(2) ?
C2 C3 Se1 C8 . . . . 106.5(2) ?
C4 C3 Se1 C8 . . . . -81.6(2) ?
C21 C24 P1 O2 . . . . -51.1(2) ?
C23 C24 P1 O2 . . . . 130.0(2) ?
C21 C24 P1 C11 . . . . 72.0(2) ?
C23 C24 P1 C11 . . . . -106.8(2) ?
C21 C24 P1 C20 . . . . -174.10(19) ?
C23 C24 P1 C20 . . . . 7.0(2) ?
C16 C11 P1 O2 . . . . -52.4(2) ?
C12 C11 P1 O2 . . . . 127.8(2) ?
C16 C11 P1 C24 . . . . -175.71(19) ?
C12 C11 P1 C24 . . . . 4.5(2) ?
C16 C11 P1 C20 . . . . 70.7(2) ?
C12 C11 P1 C20 . . . . -109.1(2) ?
C17 C20 P1 O2 . . . . 155.2(2) ?
C26 C20 P1 O2 . . . . -28.8(2) ?
C17 C20 P1 C24 . . . . -81.5(2) ?
C26 C20 P1 C24 . . . . 94.6(2) ?
C17 C20 P1 C11 . . . . 31.9(2) ?
C26 C20 P1 C11 . . . . -152.0(2) ?
