#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:37:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178818 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107281.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_4107281
loop_
_publ_author_name
'Emilio Pardo'
'Rosa Carrasco'
'Rafael Ruiz-García'
'Miguel Julve'
'Francesc Lloret'
'M. Carmen Muñoz'
'Yves Journaux'
'Eliseo Ruiz'
'Joan Cano'
_publ_section_title
;
 Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with
 Oligoacenebis(oxamate) Bridging Ligands: Theoretical Predictions on
 Wirelike Magnetic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              576
_journal_page_last               585
_journal_paper_doi               10.1021/ja0747066
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C124 H108 Cu2 N4 O20 P4'
_chemical_formula_weight         2225.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.376(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.024(5)
_cell_length_b                   24.939(3)
_cell_length_c                   16.859(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     6184(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                2988
_reflns_number_total             7925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0747066rom20070712_100534.cif
_cod_data_source_block           ja182
_cod_original_cell_volume        6184(2)
_cod_database_code               4107281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.24320(13) 0.04398(7) 0.82165(12) 0.0676(8) Uani 1 1 d .
N1 N 0.3627(8) 0.0706(5) 0.8367(8) 0.061(3) Uani 1 1 d .
O3 O 0.2075(8) 0.0712(5) 0.7061(7) 0.081(3) Uani 1 1 d .
C1 C 0.4511(10) 0.0686(6) 0.9104(9) 0.051(4) Uani 1 1 d .
C10A C 0.5977(10) 0.0311(5) 0.9824(9) 0.050(4) Uani 1 1 d .
N2 N 0.2530(9) 0.0128(5) 0.9330(8) 0.064(3) Uani 1 1 d .
C11 C 0.3611(11) 0.0978(6) 0.7681(10) 0.057(4) Uani 1 1 d .
C9 C 0.5197(10) 0.0357(6) 0.9115(8) 0.047(3) Uani 1 1 d .
C2 C 0.4609(10) 0.1002(5) 0.9841(10) 0.061(4) Uani 1 1 d .
H2 H 0.4142 0.1227 0.9829 0.107(10) Uiso 1 1 calc R
O1 O 0.4255(8) 0.1213(5) 0.7598(6) 0.080(3) Uani 1 1 d .
C13 C 0.1742(14) -0.0004(7) 0.9286(14) 0.088(6) Uani 1 1 d .
O6 O 0.1178(9) 0.0253(5) 0.7808(8) 0.093(4) Uani 1 1 d .
C12 C 0.2706(12) 0.0964(6) 0.6936(11) 0.069(5) Uani 1 1 d .
C3 C 0.5398(10) 0.0970(6) 1.0564(9) 0.058(4) Uani 1 1 d .
H3 H 0.5466 0.1180 1.1042 0.107(10) Uiso 1 1 calc R
C5 C 0.6704(11) -0.0047(6) 0.9892(11) 0.066(4) Uani 1 1 d .
O2 O 0.2616(9) 0.1180(5) 0.6229(8) 0.112(4) Uani 1 1 d .
C14 C 0.0945(13) 0.0098(8) 0.8428(16) 0.097(7) Uani 1 1 d .
C4 C 0.6090(10) 0.0635(6) 1.0598(10) 0.067(5) Uani 1 1 d .
H4 H 0.6620 0.0611 1.1097 0.107(10) Uiso 1 1 calc R
C6 C 0.6585(12) -0.0353(7) 0.9148(12) 0.075(5) Uani 1 1 d .
H6 H 0.7035 -0.0590 0.9151 0.107(10) Uiso 1 1 calc R
O4 O 0.1564(8) -0.0227(6) 0.9917(9) 0.108(4) Uani 1 1 d .
C7 C 0.5810(14) -0.0299(7) 0.8433(11) 0.078(5) Uani 1 1 d .
H7 H 0.5745 -0.0506 0.7953 0.107(10) Uiso 1 1 calc R
C8 C 0.5107(11) 0.0044(6) 0.8367(10) 0.067(4) Uani 1 1 d .
H8 H 0.4592 0.0072 0.7855 0.107(10) Uiso 1 1 calc R
O5 O 0.0158(9) 0.0029(7) 0.8375(10) 0.144(6) Uani 1 1 d .
P1 P 0.8237(3) 0.21194(15) 0.2961(2) 0.0573(12) Uani 1 1 d .
C27 C 0.8244(10) 0.2108(6) 0.1904(9) 0.061(4) Uani 1 1 d .
C32 C 0.8540(10) 0.2560(7) 0.1590(10) 0.076(5) Uani 1 1 d .
H32 H 0.8716 0.2865 0.1935 0.107(10) Uiso 1 1 calc R
C29 C 0.8024(13) 0.1643(8) 0.0581(13) 0.096(6) Uani 1 1 d .
H29 H 0.7830 0.1342 0.0230 0.107(10) Uiso 1 1 calc R
C30 C 0.8321(12) 0.2071(11) 0.0290(11) 0.098(7) Uani 1 1 d .
H30 H 0.8362 0.2051 -0.0244 0.107(10) Uiso 1 1 calc R
C28 C 0.8000(11) 0.1637(7) 0.1375(10) 0.085(6) Uani 1 1 d .
H28 H 0.7826 0.1328 0.1577 0.107(10) Uiso 1 1 calc R
C31 C 0.8581(10) 0.2568(8) 0.0782(10) 0.073(5) Uani 1 1 d .
H31 H 0.8763 0.2870 0.0570 0.107(10) Uiso 1 1 calc R
C15 C 0.9336(9) 0.2212(6) 0.3728(8) 0.057(4) Uani 1 1 d .
C20 C 0.9826(11) 0.1824(6) 0.4358(9) 0.063(4) Uani 1 1 d .
H20 H 0.9542 0.1501 0.4370 0.107(10) Uiso 1 1 calc R
C19 C 1.0696(11) 0.1904(7) 0.4950(9) 0.069(5) Uani 1 1 d .
H19 H 1.0995 0.1640 0.5352 0.107(10) Uiso 1 1 calc R
C17 C 1.0656(12) 0.2788(8) 0.4349(10) 0.092(6) Uani 1 1 d .
H17 H 1.0919 0.3120 0.4350 0.107(10) Uiso 1 1 calc R
C16 C 0.9784(11) 0.2678(7) 0.3759(10) 0.082(5) Uani 1 1 d .
H16 H 0.9486 0.2942 0.3357 0.107(10) Uiso 1 1 calc R
C18 C 1.1131(11) 0.2397(11) 0.4939(10) 0.092(7) Uani 1 1 d .
H18 H 1.1728 0.2457 0.5322 0.107(10) Uiso 1 1 calc R
C33 C 0.7538(10) 0.2672(5) 0.3014(9) 0.054(4) Uani 1 1 d .
C34 C 0.7717(12) 0.2903(8) 0.3827(10) 0.084(6) Uani 1 1 d .
H34 H 0.8230 0.2804 0.4308 0.107(10) Uiso 1 1 calc R
C36 C 0.6340(13) 0.3425(7) 0.3210(15) 0.094(6) Uani 1 1 d .
H36 H 0.5924 0.3671 0.3254 0.107(10) Uiso 1 1 calc R
C38 C 0.6805(10) 0.2805(7) 0.2336(10) 0.070(5) Uani 1 1 d .
H38 H 0.6696 0.2646 0.1805 0.107(10) Uiso 1 1 calc R
C35 C 0.7100(15) 0.3290(8) 0.3902(13) 0.091(6) Uani 1 1 d .
H35 H 0.7221 0.3452 0.4433 0.107(10) Uiso 1 1 calc R
C37 C 0.6206(13) 0.3169(8) 0.2397(13) 0.089(6) Uani 1 1 d .
H37 H 0.5697 0.3257 0.1905 0.107(10) Uiso 1 1 calc R
C21 C 0.7758(11) 0.1517(6) 0.3168(9) 0.064(4) Uani 1 1 d .
C22 C 0.6986(15) 0.1506(8) 0.3333(11) 0.102(6) Uani 1 1 d .
H22 H 0.6686 0.1827 0.3316 0.107(10) Uiso 1 1 calc R
C24 C 0.710(2) 0.0586(11) 0.3559(16) 0.138(10) Uani 1 1 d .
H24 H 0.6892 0.0270 0.3706 0.107(10) Uiso 1 1 calc R
C25 C 0.786(2) 0.0558(8) 0.3397(13) 0.126(9) Uani 1 1 d .
H25 H 0.8150 0.0232 0.3435 0.107(10) Uiso 1 1 calc R
C26 C 0.8200(13) 0.1025(7) 0.3172(10) 0.091(6) Uani 1 1 d .
H26 H 0.8704 0.1012 0.3029 0.107(10) Uiso 1 1 calc R
C23 C 0.6629(17) 0.1040(9) 0.3523(15) 0.127(8) Uani 1 1 d .
H23 H 0.6097 0.1040 0.3620 0.107(10) Uiso 1 1 calc R
P2 P 0.6698(3) 0.2358(2) 0.6536(3) 0.0715(14) Uani 1 1 d .
C57 C 0.7701(11) 0.2535(8) 0.6371(10) 0.078(5) Uani 1 1 d .
C58 C 0.8112(12) 0.3027(7) 0.6562(10) 0.074(5) Uani 1 1 d .
H58 H 0.7860 0.3297 0.6776 0.107(10) Uiso 1 1 calc R
C60 C 0.9269(13) 0.2753(12) 0.6111(12) 0.108(8) Uani 1 1 d .
H60 H 0.9790 0.2841 0.6023 0.107(10) Uiso 1 1 calc R
C61 C 0.8887(12) 0.2240(8) 0.5905(10) 0.078(5) Uani 1 1 d .
H61 H 0.9168 0.1977 0.5707 0.107(10) Uiso 1 1 calc R
C59 C 0.8865(15) 0.3118(8) 0.6442(11) 0.088(6) Uani 1 1 d .
H59 H 0.9135 0.3454 0.6593 0.107(10) Uiso 1 1 calc R
C62 C 0.8093(13) 0.2131(8) 0.6001(10) 0.084(5) Uani 1 1 d .
H62 H 0.7807 0.1801 0.5830 0.107(10) Uiso 1 1 calc R
C51 C 0.6932(12) 0.1832(7) 0.7279(9) 0.064(4) Uani 1 1 d .
C54 C 0.7217(19) 0.0974(7) 0.8441(13) 0.099(7) Uani 1 1 d .
H54 H 0.7321 0.0690 0.8825 0.107(10) Uiso 1 1 calc R
C52 C 0.7772(13) 0.1591(8) 0.7626(11) 0.096(6) Uani 1 1 d .
H52 H 0.8241 0.1708 0.7476 0.107(10) Uiso 1 1 calc R
C56 C 0.6247(13) 0.1637(8) 0.7492(12) 0.097(6) Uani 1 1 d .
H56 H 0.5670 0.1787 0.7239 0.107(10) Uiso 1 1 calc R
C55 C 0.6407(18) 0.1198(8) 0.8107(12) 0.096(6) Uani 1 1 d .
H55 H 0.5943 0.1078 0.8262 0.107(10) Uiso 1 1 calc R
C53 C 0.7913(16) 0.1156(10) 0.8226(12) 0.116(7) Uani 1 1 d .
H53 H 0.8483 0.0995 0.8472 0.107(10) Uiso 1 1 calc R
C39 C 0.5843(12) 0.2147(10) 0.5484(10) 0.089(6) Uani 1 1 d .
C44 C 0.5431(15) 0.1657(10) 0.5390(14) 0.104(7) Uani 1 1 d .
H44 H 0.5537 0.1430 0.5858 0.107(10) Uiso 1 1 calc R
C42 C 0.459(2) 0.1880(17) 0.3914(19) 0.166(14) Uani 1 1 d .
H42 H 0.4104 0.1798 0.3400 0.107(10) Uiso 1 1 calc R
C41 C 0.502(2) 0.2337(16) 0.4000(17) 0.165(12) Uani 1 1 d .
H41 H 0.4891 0.2555 0.3518 0.107(10) Uiso 1 1 calc R
C43 C 0.487(2) 0.1521(12) 0.459(2) 0.160(11) Uani 1 1 d .
H43 H 0.4656 0.1170 0.4484 0.107(10) Uiso 1 1 calc R
C40 C 0.5692(14) 0.2515(12) 0.4840(15) 0.145(10) Uani 1 1 d .
H40 H 0.5985 0.2845 0.4925 0.107(10) Uiso 1 1 calc R
C45 C 0.6359(13) 0.2900(8) 0.7038(14) 0.079(5) Uani 1 1 d .
C50 C 0.5655(17) 0.3228(10) 0.6522(18) 0.114(8) Uani 1 1 d .
H50 H 0.5363 0.3171 0.5930 0.107(10) Uiso 1 1 calc R
C46 C 0.681(2) 0.2991(9) 0.7901(15) 0.139(10) Uani 1 1 d .
H46 H 0.7318 0.2785 0.8223 0.107(10) Uiso 1 1 calc R
C48 C 0.583(2) 0.3727(13) 0.779(3) 0.161(14) Uani 1 1 d .
H48 H 0.5652 0.4012 0.8039 0.107(10) Uiso 1 1 calc R
C47 C 0.653(3) 0.3377(13) 0.8279(18) 0.167(12) Uani 1 1 d .
H47 H 0.6800 0.3417 0.8876 0.107(10) Uiso 1 1 calc R
C49 C 0.541(2) 0.3630(16) 0.691(3) 0.180(16) Uani 1 1 d .
H49 H 0.4944 0.3855 0.6574 0.107(10) Uiso 1 1 calc R
O7 O 0.0192(12) 0.0739(9) 0.5903(10) 0.067(5) Uiso 0.50 1 d P
O8 O 0.1569(16) 0.0311(12) 1.1418(15) 0.114(8) Uiso 0.50 1 d P
O9 O 0.4363(17) 0.0749(13) 0.6080(16) 0.124(9) Uiso 0.50 1 d P
O10 O -0.0816(16) 0.0784(12) 0.6917(15) 0.112(8) Uiso 0.50 1 d P
O11 O 0.303(2) 0.0684(17) 1.291(2) 0.166(12) Uiso 0.50 1 d P
O12 O 0.043(3) 0.0469(19) 0.432(2) 0.199(16) Uiso 0.50 1 d P
O13 O 0.009(2) -0.0699(15) 1.0234(18) 0.149(11) Uiso 0.50 1 d P
O14 O -0.261(2) 0.0705(18) 0.588(2) 0.177(13) Uiso 0.50 1 d P
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'
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
O6 Cu1 O3 82.7(5) . .
O6 Cu1 N1 166.5(5) . .
O3 Cu1 N1 83.9(5) . .
O6 Cu1 N2 85.5(6) . .
O3 Cu1 N2 168.2(5) . .
N1 Cu1 N2 107.9(5) . .
C11 N1 C1 115.6(12) . .
C11 N1 Cu1 112.5(11) . .
C1 N1 Cu1 131.8(9) . .
C12 O3 Cu1 113.8(10) . .
C9 C1 C2 120.6(13) . .
C9 C1 N1 122.3(13) . .
C2 C1 N1 117.0(14) . .
C9 C10A C5 124.2(14) . .
C9 C10A C4 118.6(13) . .
C5 C10A C4 117.1(14) . .
C13 N2 C5 119.4(15) . 3_657
C13 N2 Cu1 110.0(12) . .
C5 N2 Cu1 130.6(11) 3_657 .
O1 C11 N1 127.4(14) . .
O1 C11 C12 119.2(15) . .
N1 C11 C12 113.3(16) . .
C10A C9 C1 121.5(13) . .
C10A C9 C8 117.7(14) . .
C1 C9 C8 120.8(13) . .
C3 C2 C1 119.3(14) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.3 . .
N2 C13 O4 125.7(18) . .
N2 C13 C14 116.6(19) . .
O4 C13 C14 118(2) . .
C14 O6 Cu1 112.3(11) . .
O2 C12 O3 124.4(16) . .
O2 C12 C11 119.5(18) . .
O3 C12 C11 116.1(16) . .
C2 C3 C4 121.2(14) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.4 . .
C6 C5 N2 120.6(15) . 3_657
C6 C5 C10A 116.4(14) . .
N2 C5 C10A 122.8(15) 3_657 .
O5 C14 O6 126(2) . .
O5 C14 C13 119(2) . .
O6 C14 C13 114.4(18) . .
C3 C4 C10A 118.7(13) . .
C3 C4 H4 120.7 . .
C10A C4 H4 120.6 . .
C7 C6 C5 119.3(16) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C8 124.4(16) . .
C6 C7 H7 117.8 . .
C8 C7 H7 117.8 . .
C7 C8 C9 117.9(15) . .
C7 C8 H8 121.0 . .
C9 C8 H8 121.1 . .
C15 P1 C21 110.8(7) . .
C15 P1 C27 109.8(7) . .
C21 P1 C27 110.8(7) . .
C15 P1 C33 109.2(7) . .
C21 P1 C33 108.1(7) . .
C27 P1 C33 108.1(7) . .
C32 C27 C28 118.1(14) . .
C32 C27 P1 120.1(11) . .
C28 C27 P1 121.7(13) . .
C31 C32 C27 122.4(15) . .
C31 C32 H32 118.8 . .
C27 C32 H32 118.8 . .
C28 C29 C30 121.5(17) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C29 C30 C31 122.2(18) . .
C29 C30 H30 118.9 . .
C31 C30 H30 118.9 . .
C29 C28 C27 120.0(17) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C32 C31 C30 115.6(17) . .
C32 C31 H31 122.2 . .
C30 C31 H31 122.2 . .
C16 C15 C20 115.2(13) . .
C16 C15 P1 120.5(11) . .
C20 C15 P1 124.2(12) . .
C19 C20 C15 123.2(15) . .
C19 C20 H20 118.4 . .
C15 C20 H20 118.4 . .
C20 C19 C18 118.7(14) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.6 . .
C16 C17 C18 119.2(18) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C15 C16 C17 124.5(16) . .
C15 C16 H16 117.7 . .
C17 C16 H16 117.8 . .
C17 C18 C19 119.1(14) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C38 C33 C34 120.6(15) . .
C38 C33 P1 120.6(12) . .
C34 C33 P1 118.1(12) . .
C33 C34 C35 118.9(15) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.5 . .
C35 C36 C37 116.9(18) . .
C35 C36 H36 121.6 . .
C37 C36 H36 121.5 . .
C33 C38 C37 121.2(16) . .
C33 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C36 C35 C34 120.8(17) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.7 . .
C38 C37 C36 121.5(16) . .
C38 C37 H37 119.2 . .
C36 C37 H37 119.3 . .
C22 C21 C26 118.2(17) . .
C22 C21 P1 123.3(14) . .
C26 C21 P1 118.5(15) . .
C21 C22 C23 123(2) . .
C21 C22 H22 118.2 . .
C23 C22 H22 118.3 . .
C23 C24 C25 125(3) . .
C23 C24 H24 117.6 . .
C25 C24 H24 117.6 . .
C24 C25 C26 120(3) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.3 . .
C21 C26 C25 118(2) . .
C21 C26 H26 121.0 . .
C25 C26 H26 120.9 . .
C24 C23 C22 116(2) . .
C24 C23 H23 122.1 . .
C22 C23 H23 122.1 . .
C51 P2 C57 110.2(8) . .
C51 P2 C45 104.3(9) . .
C57 P2 C45 110.3(9) . .
C51 P2 C39 110.1(9) . .
C57 P2 C39 106.9(8) . .
C45 P2 C39 115.1(10) . .
C58 C57 C62 118.3(16) . .
C58 C57 P2 124.2(17) . .
C62 C57 P2 117.6(15) . .
C59 C58 C57 120.2(19) . .
C59 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C61 C60 C59 118.7(18) . .
C61 C60 H60 120.7 . .
C59 C60 H60 120.6 . .
C60 C61 C62 119.2(19) . .
C60 C61 H61 120.4 . .
C62 C61 H61 120.4 . .
C60 C59 C58 124(2) . .
C60 C59 H59 118.0 . .
C58 C59 H59 118.0 . .
C61 C62 C57 119.4(18) . .
C61 C62 H62 120.3 . .
C57 C62 H62 120.3 . .
C56 C51 C52 118.9(16) . .
C56 C51 P2 119.2(15) . .
C52 C51 P2 121.9(13) . .
C55 C54 C53 121(2) . .
C55 C54 H54 119.6 . .
C53 C54 H54 119.6 . .
C51 C52 C53 118.9(18) . .
C51 C52 H52 120.6 . .
C53 C52 H52 120.5 . .
C51 C56 C55 121.2(18) . .
C51 C56 H56 119.3 . .
C55 C56 H56 119.5 . .
C54 C55 C56 119.2(19) . .
C54 C55 H55 120.5 . .
C56 C55 H55 120.4 . .
C54 C53 C52 121(2) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.6 . .
C40 C39 C44 126(2) . .
C40 C39 P2 114(2) . .
C44 C39 P2 120.5(15) . .
C43 C44 C39 116(2) . .
C43 C44 H44 121.9 . .
C39 C44 H44 121.7 . .
C41 C42 C43 119(3) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.0 . .
C42 C41 C40 122(3) . .
C42 C41 H41 118.9 . .
C40 C41 H41 119.5 . .
C42 C43 C44 123(3) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.5 . .
C39 C40 C41 113(2) . .
C39 C40 H40 123.6 . .
C41 C40 H40 123.2 . .
C46 C45 C50 122(2) . .
C46 C45 P2 119.8(19) . .
C50 C45 P2 118.2(19) . .
C45 C50 C49 117(3) . .
C45 C50 H50 120.6 . .
C49 C50 H50 122.2 . .
C47 C46 C45 120(3) . .
C47 C46 H46 120.2 . .
C45 C46 H46 120.3 . .
C49 C48 C47 117(3) . .
C49 C48 H48 120.8 . .
C47 C48 H48 121.9 . .
C46 C47 C48 121(3) . .
C46 C47 H47 120.4 . .
C48 C47 H47 118.9 . .
C48 C49 C50 123(4) . .
C48 C49 H49 119.0 . .
C50 C49 H49 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.905(13) .
Cu1 O3 1.923(11) .
Cu1 N1 1.946(12) .
Cu1 N2 1.979(13) .
N1 C11 1.331(18) .
N1 C1 1.469(17) .
O3 C12 1.277(18) .
C1 C9 1.365(18) .
C1 C2 1.426(19) .
C10A C9 1.348(17) .
C10A C5 1.44(2) .
C10A C4 1.48(2) .
N2 C13 1.28(2) .
N2 C5 1.411(18) 3_657
C11 O1 1.242(16) .
C11 C12 1.50(2) .
C9 C8 1.441(19) .
C2 C3 1.366(18) .
C2 H2 0.9300 .
C13 O4 1.33(2) .
C13 C14 1.52(3) .
O6 C14 1.30(2) .
C12 O2 1.262(18) .
C3 C4 1.371(19) .
C3 H3 0.9300 .
C5 C6 1.42(2) .
C5 N2 1.411(18) 3_657
C14 O5 1.24(2) .
C4 H4 0.9300 .
C6 C7 1.35(2) .
C6 H6 0.9300 .
C7 C8 1.38(2) .
C7 H7 0.9300 .
C8 H8 0.9300 .
P1 C15 1.737(14) .
P1 C21 1.785(15) .
P1 C27 1.786(15) .
P1 C33 1.800(14) .
C27 C32 1.41(2) .
C27 C28 1.43(2) .
C32 C31 1.39(2) .
C32 H32 0.9300 .
C29 C28 1.36(2) .
C29 C30 1.34(3) .
C29 H29 0.9300 .
C30 C31 1.46(3) .
C30 H30 0.9300 .
C28 H28 0.9300 .
C31 H31 0.9300 .
C15 C16 1.36(2) .
C15 C20 1.421(19) .
C20 C19 1.37(2) .
C20 H20 0.9300 .
C19 C18 1.42(2) .
C19 H19 0.9300 .
C17 C16 1.38(2) .
C17 C18 1.38(3) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C18 H18 0.9300 .
C33 C38 1.316(17) .
C33 C34 1.41(2) .
C34 C35 1.42(2) .
C34 H34 0.9300 .
C36 C35 1.35(2) .
C36 C37 1.45(2) .
C36 H36 0.9300 .
C38 C37 1.35(2) .
C38 H38 0.9300 .
C35 H35 0.9300 .
C37 H37 0.9300 .
C21 C22 1.37(2) .
C21 C26 1.41(2) .
C22 C23 1.39(3) .
C22 H22 0.9300 .
C24 C23 1.35(3) .
C24 C25 1.34(3) .
C24 H24 0.9300 .
C25 C26 1.40(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C23 H23 0.9300 .
P2 C51 1.748(16) .
P2 C57 1.793(17) .
P2 C45 1.789(19) .
P2 C39 1.84(2) .
C57 C58 1.37(2) .
C57 C62 1.45(2) .
C58 C59 1.32(2) .
C58 H58 0.9300 .
C60 C61 1.40(3) .
C60 C59 1.36(3) .
C60 H60 0.9300 .
C61 C62 1.37(2) .
C61 H61 0.9300 .
C59 H59 0.9300 .
C62 H62 0.9300 .
C51 C56 1.37(2) .
C51 C52 1.38(2) .
C54 C55 1.32(3) .
C54 C53 1.38(3) .
C54 H54 0.9300 .
C52 C53 1.44(3) .
C52 H52 0.9300 .
C56 C55 1.46(3) .
C56 H56 0.9300 .
C55 H55 0.9300 .
C53 H53 0.9300 .
C39 C40 1.37(3) .
C39 C44 1.37(3) .
C44 C43 1.33(3) .
C44 H44 0.9300 .
C42 C41 1.31(4) .
C42 C43 1.38(4) .
C42 H42 0.9300 .
C41 C40 1.47(3) .
C41 H41 0.9300 .
C43 H43 0.9300 .
C40 H40 0.9300 .
C45 C46 1.36(3) .
C45 C50 1.39(3) .
C50 C49 1.33(4) .
C50 H50 0.9300 .
C46 C47 1.33(3) .
C46 H46 0.9300 .
C48 C49 1.38(4) .
C48 C47 1.40(4) .
C48 H48 0.9300 .
C47 H47 0.9300 .
C49 H49 0.9300 .
