#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019006.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_7019006
loop_
_publ_author_name
'Less, Robert J.'
'Guan, Bihan'
'Muresan, Nicoleta M.'
'McPartlin, Mary'
'Reisner, Erwin'
'Wilson, Thomas C.'
'Wright, Dominic S.'
_publ_section_title
;
 Group 11 complexes containing the [C5(CN)5]− ligand;
 ‘coordination-analogues’ of molecular organometallic
 systems
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              5919
_journal_paper_doi               10.1039/c2dt30274h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C93 H63 Cu2 N11 O2 P4'
_chemical_formula_weight         1617.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.7170(10)
_cell_angle_beta                 100.8340(10)
_cell_angle_gamma                113.5480(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0066(2)
_cell_length_b                   12.5966(2)
_cell_length_c                   16.6026(3)
_cell_measurement_reflns_used    31460
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     2005.84(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34368
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         11695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+1.2691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                8414
_reflns_number_total             11695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30274h.txt
_cod_data_source_block           dw1137
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019006
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08700(3) 0.61532(2) 0.211383(16) 0.02290(7) Uani 1 1 d . . .
P1 P 0.26816(5) 0.76199(5) 0.31591(3) 0.02185(11) Uani 1 1 d . . .
P2 P -0.11368(6) 0.48423(5) 0.23395(4) 0.02435(12) Uani 1 1 d . . .
N1 N -0.01971(19) 0.31130(16) -0.12286(12) 0.0274(4) Uani 1 1 d . . .
N2 N 0.14163(19) 0.49848(17) 0.14526(12) 0.0275(4) Uani 1 1 d . . .
N3 N 0.3006(2) 0.2879(2) 0.28531(15) 0.0470(6) Uani 1 1 d . . .
N4 N 0.2535(2) -0.0245(2) 0.10477(16) 0.0460(6) Uani 1 1 d . . .
N5 N 0.0696(2) -0.0121(2) -0.15479(14) 0.0422(5) Uani 1 1 d . . .
C1 C 0.0337(2) 0.27921(19) -0.07234(14) 0.0250(4) Uani 1 1 d . . .
C2 C 0.1454(2) 0.41202(19) 0.11555(13) 0.0244(4) Uani 1 1 d . . .
C3 C 0.2589(2) 0.2671(2) 0.21330(15) 0.0303(5) Uani 1 1 d . . .
C4 C 0.2273(2) 0.0491(2) 0.08602(15) 0.0302(5) Uani 1 1 d . . .
C5 C 0.0961(2) 0.0578(2) -0.09314(15) 0.0297(5) Uani 1 1 d . . .
C11 C 0.1006(2) 0.24368(19) -0.00737(13) 0.0236(4) Uani 1 1 d . . .
C12 C 0.1491(2) 0.30419(18) 0.07934(13) 0.0238(4) Uani 1 1 d . . .
C13 C 0.2052(2) 0.23997(19) 0.12400(14) 0.0243(4) Uani 1 1 d . . .
C14 C 0.1915(2) 0.14066(19) 0.06495(14) 0.0249(4) Uani 1 1 d . . .
C15 C 0.1274(2) 0.14261(19) -0.01628(13) 0.0244(4) Uani 1 1 d . . .
C21 C 0.3393(2) 0.71007(19) 0.40151(13) 0.0233(4) Uani 1 1 d . . .
C22 C 0.4521(2) 0.7873(2) 0.46978(14) 0.0294(5) Uani 1 1 d . . .
H22 H 0.4942 0.8706 0.4732 0.035 Uiso 1 1 calc R . .
C23 C 0.5030(3) 0.7433(2) 0.53252(15) 0.0349(5) Uani 1 1 d . . .
H23 H 0.5787 0.7966 0.5795 0.042 Uiso 1 1 calc R . .
C24 C 0.4440(3) 0.6216(2) 0.52716(16) 0.0371(6) Uani 1 1 d . . .
H24 H 0.4792 0.5917 0.5704 0.044 Uiso 1 1 calc R . .
C25 C 0.3341(3) 0.5439(2) 0.45897(17) 0.0378(6) Uani 1 1 d . . .
H25 H 0.2945 0.4604 0.4549 0.045 Uiso 1 1 calc R . .
C26 C 0.2812(2) 0.5880(2) 0.39617(15) 0.0288(5) Uani 1 1 d . . .
H26 H 0.2052 0.5344 0.3495 0.035 Uiso 1 1 calc R . .
C31 C 0.2211(2) 0.87336(18) 0.36668(14) 0.0243(4) Uani 1 1 d . . .
C32 C 0.2292(2) 0.9006(2) 0.45222(14) 0.0283(5) Uani 1 1 d . . .
H32 H 0.2648 0.8626 0.4889 0.034 Uiso 1 1 calc R . .
C33 C 0.1852(3) 0.9836(2) 0.48462(16) 0.0346(5) Uani 1 1 d . . .
H33 H 0.1911 1.0022 0.5433 0.042 Uiso 1 1 calc R . .
C34 C 0.1330(3) 1.0387(2) 0.43138(18) 0.0404(6) Uani 1 1 d . . .
H34 H 0.1030 1.0952 0.4535 0.048 Uiso 1 1 calc R . .
C35 C 0.1244(3) 1.0119(2) 0.34600(18) 0.0431(6) Uani 1 1 d . . .
H35 H 0.0883 1.0499 0.3096 0.052 Uiso 1 1 calc R . .
C36 C 0.1680(3) 0.9301(2) 0.31342(15) 0.0340(5) Uani 1 1 d . . .
H36 H 0.1620 0.9122 0.2547 0.041 Uiso 1 1 calc R . .
C41 C 0.4235(2) 0.8549(2) 0.28802(13) 0.0259(4) Uani 1 1 d . . .
C42 C 0.4939(3) 0.9784(2) 0.31911(16) 0.0364(5) Uani 1 1 d . . .
H42 H 0.4589 1.0192 0.3542 0.044 Uiso 1 1 calc R . .
C43 C 0.6147(3) 1.0423(3) 0.29925(19) 0.0473(7) Uani 1 1 d . . .
H43 H 0.6625 1.1268 0.3207 0.057 Uiso 1 1 calc R . .
C44 C 0.6659(3) 0.9834(3) 0.24830(19) 0.0502(7) Uani 1 1 d . . .
H44 H 0.7488 1.0274 0.2347 0.060 Uiso 1 1 calc R . .
C45 C 0.5975(3) 0.8617(3) 0.21736(19) 0.0490(7) Uani 1 1 d . . .
H45 H 0.6333 0.8214 0.1826 0.059 Uiso 1 1 calc R . .
C46 C 0.4758(3) 0.7969(2) 0.23664(16) 0.0371(5) Uani 1 1 d . . .
H46 H 0.4281 0.7126 0.2145 0.045 Uiso 1 1 calc R . .
C51 C -0.0914(2) 0.39821(19) 0.31015(14) 0.0263(4) Uani 1 1 d . . .
C52 C -0.0317(3) 0.3218(2) 0.29195(17) 0.0355(5) Uani 1 1 d . . .
H52 H -0.0118 0.3105 0.2389 0.043 Uiso 1 1 calc R . .
C53 C -0.0012(3) 0.2624(2) 0.35024(19) 0.0417(6) Uani 1 1 d . . .
H53 H 0.0402 0.2111 0.3373 0.050 Uiso 1 1 calc R . .
C54 C -0.0306(3) 0.2775(2) 0.42715(17) 0.0385(6) Uani 1 1 d . . .
H54 H -0.0081 0.2376 0.4676 0.046 Uiso 1 1 calc R . .
C55 C -0.0926(3) 0.3504(2) 0.44523(16) 0.0377(6) Uani 1 1 d . . .
H55 H -0.1150 0.3593 0.4976 0.045 Uiso 1 1 calc R . .
C56 C -0.1224(2) 0.4112(2) 0.38721(15) 0.0318(5) Uani 1 1 d . . .
H56 H -0.1644 0.4620 0.4004 0.038 Uiso 1 1 calc R . .
C61 C -0.2319(2) 0.3653(2) 0.14019(15) 0.0298(5) Uani 1 1 d . . .
C62 C -0.3344(3) 0.2587(2) 0.14553(18) 0.0407(6) Uani 1 1 d . . .
H62 H -0.3462 0.2469 0.1992 0.049 Uiso 1 1 calc R . .
C63 C -0.4187(3) 0.1704(2) 0.0725(2) 0.0483(7) Uani 1 1 d . . .
H63 H -0.4894 0.0986 0.0764 0.058 Uiso 1 1 calc R . .
C64 C -0.4016(3) 0.1850(3) -0.0060(2) 0.0525(7) Uani 1 1 d . . .
H64 H -0.4595 0.1235 -0.0557 0.063 Uiso 1 1 calc R . .
C65 C -0.2999(3) 0.2896(3) -0.01150(19) 0.0518(7) Uani 1 1 d . . .
H65 H -0.2878 0.3001 -0.0654 0.062 Uiso 1 1 calc R . .
C66 C -0.2154(3) 0.3793(2) 0.06052(16) 0.0378(6) Uani 1 1 d . . .
H66 H -0.1455 0.4510 0.0559 0.045 Uiso 1 1 calc R . .
C71 C -0.2128(2) 0.5561(2) 0.27394(14) 0.0282(5) Uani 1 1 d . . .
C72 C -0.3510(3) 0.4977(3) 0.2703(2) 0.0497(7) Uani 1 1 d . . .
H72 H -0.4023 0.4154 0.2416 0.060 Uiso 1 1 calc R . .
C73 C -0.4153(3) 0.5578(3) 0.3078(2) 0.0554(8) Uani 1 1 d . . .
H73 H -0.5102 0.5164 0.3048 0.067 Uiso 1 1 calc R . .
C74 C -0.3435(3) 0.6760(3) 0.34913(19) 0.0487(7) Uani 1 1 d . . .
H74 H -0.3877 0.7168 0.3753 0.058 Uiso 1 1 calc R . .
C75 C -0.2068(3) 0.7355(3) 0.3527(2) 0.0653(10) Uani 1 1 d . . .
H75 H -0.1561 0.8178 0.3814 0.078 Uiso 1 1 calc R . .
C76 C -0.1424(3) 0.6756(3) 0.3145(2) 0.0500(7) Uani 1 1 d . . .
H76 H -0.0481 0.7180 0.3165 0.060 Uiso 1 1 calc R . .
C1S C -0.5210(12) 0.4603(9) -0.0381(5) 0.200(4) Uiso 0.50 1 d P . 1
N1S N -0.5210(12) 0.4603(9) -0.0381(5) 0.200(4) Uiso 0.50 1 d P . 2
O1S O -0.6293(12) 0.3800(10) -0.0656(7) 0.167(4) Uiso 0.50 1 d P . .
O2S O -0.4450(10) 0.4766(9) -0.0887(7) 0.155(3) Uiso 0.50 1 d P . .
H1A H -0.4473 0.4925 -0.0657 0.233 Uiso 0.50 1 d P A 1
H1B H -0.5381 0.3845 -0.0339 0.233 Uiso 0.50 1 d P B 1
H1C H -0.6013 0.4641 -0.0712 0.233 Uiso 0.50 1 d P C 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Cu1 N2 104.07(7) 2_565 .
N1 Cu1 P1 109.59(5) 2_565 .
N2 Cu1 P1 112.52(6) . .
N1 Cu1 P2 103.50(6) 2_565 .
N2 Cu1 P2 100.97(5) . .
P1 Cu1 P2 124.13(2) . .
C31 P1 C21 105.74(10) . .
C31 P1 C41 102.36(10) . .
C21 P1 C41 101.87(9) . .
C31 P1 Cu1 111.67(7) . .
C21 P1 Cu1 114.87(7) . .
C41 P1 Cu1 118.76(7) . .
C71 P2 C61 106.47(11) . .
C71 P2 C51 103.95(10) . .
C61 P2 C51 101.54(10) . .
C71 P2 Cu1 113.95(8) . .
C61 P2 Cu1 114.16(8) . .
C51 P2 Cu1 115.44(7) . .
C1 N1 Cu1 171.95(18) . 2_565
C2 N2 Cu1 161.72(18) . .
N1 C1 C11 177.7(2) . .
N2 C2 C12 179.3(2) . .
N3 C3 C13 179.1(3) . .
N4 C4 C14 177.8(3) . .
N5 C5 C15 179.0(3) . .
C15 C11 C12 107.97(18) . .
C15 C11 C1 127.3(2) . .
C12 C11 C1 124.73(19) . .
C13 C12 C11 107.97(18) . .
C13 C12 C2 125.7(2) . .
C11 C12 C2 126.32(18) . .
C14 C13 C12 107.83(19) . .
C14 C13 C3 125.94(19) . .
C12 C13 C3 126.1(2) . .
C13 C14 C15 108.46(17) . .
C13 C14 C4 124.8(2) . .
C15 C14 C4 126.5(2) . .
C11 C15 C14 107.77(18) . .
C11 C15 C5 126.39(19) . .
C14 C15 C5 125.83(19) . .
C26 C21 C22 119.15(19) . .
C26 C21 P1 118.20(16) . .
C22 C21 P1 122.61(16) . .
C23 C22 C21 120.4(2) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 120.2(2) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 120.0(2) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.0(2) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 120.3(2) . .
C21 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C32 C31 C36 119.1(2) . .
C32 C31 P1 124.45(16) . .
C36 C31 P1 116.42(17) . .
C31 C32 C33 120.3(2) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 120.0(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.1(2) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 120.3(2) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C35 C36 C31 120.3(2) . .
C35 C36 H36 119.9 . .
C31 C36 H36 119.9 . .
C46 C41 C42 119.1(2) . .
C46 C41 P1 117.57(18) . .
C42 C41 P1 123.28(18) . .
C43 C42 C41 120.3(2) . .
C43 C42 H42 119.9 . .
C41 C42 H42 119.9 . .
C44 C43 C42 120.0(3) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.2(2) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 120.2(3) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C41 C46 C45 120.3(2) . .
C41 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C56 C51 C52 118.6(2) . .
C56 C51 P2 123.35(16) . .
C52 C51 P2 117.90(17) . .
C53 C52 C51 120.6(2) . .
C53 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
C54 C53 C52 120.2(2) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 119.8(2) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C54 C55 C56 120.2(2) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C55 C56 C51 120.5(2) . .
C55 C56 H56 119.8 . .
C51 C56 H56 119.8 . .
C62 C61 C66 118.8(2) . .
C62 C61 P2 122.36(19) . .
C66 C61 P2 118.81(18) . .
C63 C62 C61 119.9(3) . .
C63 C62 H62 120.1 . .
C61 C62 H62 120.1 . .
C62 C63 C64 120.9(3) . .
C62 C63 H63 119.5 . .
C64 C63 H63 119.5 . .
C65 C64 C63 119.4(3) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C66 120.6(3) . .
C64 C65 H65 119.7 . .
C66 C65 H65 119.7 . .
C65 C66 C61 120.4(2) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
C76 C71 C72 118.0(2) . .
C76 C71 P2 117.04(18) . .
C72 C71 P2 124.84(19) . .
C71 C72 C73 120.8(3) . .
C71 C72 H72 119.6 . .
C73 C72 H72 119.6 . .
C74 C73 C72 120.4(3) . .
C74 C73 H73 119.8 . .
C72 C73 H73 119.8 . .
C73 C74 C75 119.5(3) . .
C73 C74 H74 120.3 . .
C75 C74 H74 120.3 . .
C76 C75 C74 120.1(3) . .
C76 C75 H75 119.9 . .
C74 C75 H75 119.9 . .
C71 C76 C75 121.1(3) . .
C71 C76 H76 119.5 . .
C75 C76 H76 119.5 . .
O1S C1S O2S 114.6(11) . .
O1S C1S C1S 124.5(16) . 2_465
O2S C1S C1S 120.6(15) . 2_465
O1S C1S H1A 129.3(11) . .
O2S C1S H1A 15.0(5) . .
C1S C1S H1A 105.7(13) 2_465 .
O1S C1S H1B 57.3(8) . .
O2S C1S H1B 102.0(10) . .
C1S C1S H1B 113.3(12) 2_465 .
H1A C1S H1B 111.5(10) . .
O1S C1S H1C 55.3(8) . .
O2S C1S H1C 101.2(9) . .
C1S C1S H1C 106.8(12) 2_465 .
H1A C1S H1C 106.7(9) . .
H1B C1S H1C 112.4(11) . .
C1S O1S H1B 49.1(7) . .
C1S O1S H1C 52.8(8) . .
H1B O1S H1C 101.8(11) . .
C1S O2S H1A 37.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0280(18) 2_565
Cu1 N2 2.0491(18) .
Cu1 P1 2.2770(6) .
Cu1 P2 2.3088(6) .
P1 C31 1.825(2) .
P1 C21 1.826(2) .
P1 C41 1.836(2) .
P2 C71 1.824(2) .
P2 C61 1.826(2) .
P2 C51 1.829(2) .
N1 C1 1.149(3) .
N1 Cu1 2.0280(18) 2_565
N2 C2 1.146(3) .
N3 C3 1.145(3) .
N4 C4 1.142(3) .
N5 C5 1.148(3) .
C1 C11 1.420(3) .
C2 C12 1.419(3) .
C3 C13 1.421(3) .
C4 C14 1.429(3) .
C5 C15 1.419(3) .
C11 C15 1.411(3) .
C11 C12 1.411(3) .
C12 C13 1.412(3) .
C13 C14 1.404(3) .
C14 C15 1.408(3) .
C21 C26 1.391(3) .
C21 C22 1.394(3) .
C22 C23 1.382(3) .
C22 H22 0.9500 .
C23 C24 1.385(4) .
C23 H23 0.9500 .
C24 C25 1.381(4) .
C24 H24 0.9500 .
C25 C26 1.393(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C32 1.387(3) .
C31 C36 1.402(3) .
C32 C33 1.397(3) .
C32 H32 0.9500 .
C33 C34 1.380(3) .
C33 H33 0.9500 .
C34 C35 1.382(4) .
C34 H34 0.9500 .
C35 C36 1.382(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C46 1.386(3) .
C41 C42 1.390(3) .
C42 C43 1.384(4) .
C42 H42 0.9500 .
C43 C44 1.381(4) .
C43 H43 0.9500 .
C44 C45 1.369(4) .
C44 H44 0.9500 .
C45 C46 1.389(4) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C51 C56 1.388(3) .
C51 C52 1.393(3) .
C52 C53 1.381(3) .
C52 H52 0.9500 .
C53 C54 1.379(4) .
C53 H53 0.9500 .
C54 C55 1.376(4) .
C54 H54 0.9500 .
C55 C56 1.388(3) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C62 1.394(3) .
C61 C66 1.396(3) .
C62 C63 1.383(4) .
C62 H62 0.9500 .
C63 C64 1.379(4) .
C63 H63 0.9500 .
C64 C65 1.376(4) .
C64 H64 0.9500 .
C65 C66 1.380(4) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.373(3) .
C71 C72 1.384(3) .
C72 C73 1.383(4) .
C72 H72 0.9500 .
C73 C74 1.363(4) .
C73 H73 0.9500 .
C74 C75 1.372(4) .
C74 H74 0.9500 .
C75 C76 1.386(4) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C1S O1S 1.160(12) .
C1S O2S 1.275(12) .
C1S C1S 1.357(16) 2_465
C1S H1A 0.982(12) .
C1S H1B 0.914(10) .
C1S H1C 0.972(10) .
O1S H1B 1.018(11) .
O1S H1C 1.002(11) .
O2S H1A 0.413(11) .
