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#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100398.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_7100398
loop_
_publ_author_name
'William Tolman'
'Nermeen W. Aboelella'
'Elizabeth A. Lewis'
'Anne M. Reynolds'
_publ_section_title
;
Reactivity of a 1:1 Copper-Oxygen Complex: Isolation
of a Cu(II)-o-Iminosemiquinonato Species
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418939f
_journal_year                    2005
_chemical_formula_moiety         'C47 H56 Cu N2 P'
_chemical_formula_sum            'C47 H56 Cu N2 P'
_chemical_formula_weight         743.45
_chemical_name_common            Me2LiPr2CuPPh3
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.850(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.439(2)
_cell_length_b                   15.9011(15)
_cell_length_c                   24.217(2)
_cell_measurement_temperature    173(2)
_cell_volume                     8377.2(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.179
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100398
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.868667(13) 0.232396(18) 0.852293(12) 0.02019(8) Uani 1 1 d . . .
Cu2 Cu 0.371365(13) 0.227216(18) 0.856832(12) 0.02028(8) Uani 1 1 d . . .
N1 N 0.89986(9) 0.24116(12) 0.78745(8) 0.0213(4) Uani 1 1 d . . .
N2 N 0.92230(9) 0.31831(12) 0.90551(8) 0.0226(5) Uani 1 1 d . . .
N3 N 0.39101(9) 0.23980(12) 0.78478(8) 0.0206(4) Uani 1 1 d . . .
N4 N 0.43107(9) 0.31004(13) 0.90645(8) 0.0227(5) Uani 1 1 d . . .
P1 P 0.79634(3) 0.15929(4) 0.86608(3) 0.02159(15) Uani 1 1 d . . .
P2 P 0.30138(3) 0.15367(4) 0.87443(3) 0.02201(15) Uani 1 1 d . . .
C1 C 0.96065(13) 0.30779(17) 0.73497(11) 0.0341(7) Uani 1 1 d . . .
H1A H 0.9877 0.2600 0.7367 0.051 Uiso 1 1 calc R . .
H1B H 0.9834 0.3604 0.7380 0.051 Uiso 1 1 calc R . .
H1C H 0.9253 0.3066 0.6972 0.051 Uiso 1 1 calc R . .
C2 C 0.93823(11) 0.30202(16) 0.78655(10) 0.0233(6) Uani 1 1 d . . .
C3 C 0.96223(11) 0.36261(15) 0.83144(10) 0.0245(6) Uani 1 1 d . . .
H3 H 0.9841 0.4073 0.8222 0.029 Uiso 1 1 calc R . .
C4 C 0.95856(11) 0.36687(15) 0.88818(11) 0.0251(6) Uani 1 1 d . . .
C5 C 1.00186(13) 0.42944(18) 0.93048(12) 0.0387(7) Uani 1 1 d . . .
H5A H 0.9822 0.4538 0.9561 0.058 Uiso 1 1 calc R . .
H5B H 1.0115 0.4743 0.9076 0.058 Uiso 1 1 calc R . .
H5C H 1.0398 0.4007 0.9551 0.058 Uiso 1 1 calc R . .
C6 C 0.88901(11) 0.17481(15) 0.74463(10) 0.0227(6) Uani 1 1 d . . .
C7 C 0.92788(12) 0.10453(17) 0.75932(11) 0.0297(6) Uani 1 1 d . . .
C8 C 0.91717(12) 0.03964(17) 0.71785(12) 0.0336(7) Uani 1 1 d . . .
H8 H 0.9440 -0.0075 0.7269 0.040 Uiso 1 1 calc R . .
C9 C 0.86855(13) 0.04272(18) 0.66407(12) 0.0349(7) Uani 1 1 d . . .
H9 H 0.8620 -0.0018 0.6362 0.042 Uiso 1 1 calc R . .
C10 C 0.82962(13) 0.11045(18) 0.65102(11) 0.0357(7) Uani 1 1 d . . .
H10 H 0.7956 0.1114 0.6142 0.043 Uiso 1 1 calc R . .
C11 C 0.83820(12) 0.17789(16) 0.69000(11) 0.0296(6) Uani 1 1 d . . .
C12 C 1.04290(15) 0.0986(3) 0.8120(2) 0.0913(16) Uani 1 1 d . . .
H12A H 1.0760 0.0941 0.8512 0.137 Uiso 1 1 calc R . .
H12B H 1.0472 0.1514 0.7931 0.137 Uiso 1 1 calc R . .
H12C H 1.0452 0.0511 0.7872 0.137 Uiso 1 1 calc R . .
C13 C 0.98080(14) 0.0974(2) 0.81925(14) 0.0501(9) Uani 1 1 d . . .
H13 H 0.9790 0.1469 0.8440 0.060 Uiso 1 1 calc R . .
C14 C 0.97637(16) 0.0179(3) 0.85226(15) 0.0740(12) Uani 1 1 d . . .
H14A H 1.0108 0.0160 0.8907 0.111 Uiso 1 1 calc R . .
H14B H 0.9779 -0.0314 0.8286 0.111 Uiso 1 1 calc R . .
H14C H 0.9375 0.0180 0.8588 0.111 Uiso 1 1 calc R . .
C15 C 0.78874(18) 0.2932(3) 0.61576(18) 0.0870(14) Uani 1 1 d . . .
H15A H 0.7599 0.3404 0.6077 0.131 Uiso 1 1 calc R . .
H15B H 0.7738 0.2524 0.5832 0.131 Uiso 1 1 calc R . .
H15C H 0.8292 0.3141 0.6190 0.131 Uiso 1 1 calc R . .
C16 C 0.79396(14) 0.25090(18) 0.67395(13) 0.0455(8) Uani 1 1 d . . .
H16 H 0.8097 0.2937 0.7064 0.055 Uiso 1 1 calc R . .
C17 C 0.73040(15) 0.2242(2) 0.67006(15) 0.0601(10) Uani 1 1 d . . .
H17A H 0.7029 0.2730 0.6601 0.090 Uiso 1 1 calc R . .
H17B H 0.7330 0.2011 0.7085 0.090 Uiso 1 1 calc R . .
H17C H 0.7143 0.1812 0.6392 0.090 Uiso 1 1 calc R . .
C18 C 0.92685(11) 0.32467(16) 0.96627(10) 0.0254(6) Uani 1 1 d . . .
C19 C 0.97248(12) 0.27902(17) 1.01102(11) 0.0311(6) Uani 1 1 d . . .
C20 C 0.97492(14) 0.28609(19) 1.06915(12) 0.0404(7) Uani 1 1 d . . .
H20 H 1.0053 0.2554 1.0998 0.048 Uiso 1 1 calc R . .
C21 C 0.93472(14) 0.33604(19) 1.08342(12) 0.0424(8) Uani 1 1 d . . .
H21 H 0.9380 0.3408 1.1236 0.051 Uiso 1 1 calc R . .
C22 C 0.88944(13) 0.37939(18) 1.03906(11) 0.0363(7) Uani 1 1 d . . .
H22 H 0.8613 0.4132 1.0490 0.044 Uiso 1 1 calc R . .
C23 C 0.88427(12) 0.37443(16) 0.97992(11) 0.0278(6) Uani 1 1 d . . .
C24 C 0.99695(16) 0.1293(2) 0.99728(18) 0.0693(11) Uani 1 1 d . . .
H24A H 1.0256 0.0925 0.9878 0.104 Uiso 1 1 calc R . .
H24B H 0.9554 0.1219 0.9674 0.104 Uiso 1 1 calc R . .
H24C H 0.9972 0.1148 1.0367 0.104 Uiso 1 1 calc R . .
C25 C 1.01671(13) 0.22043(19) 0.99724(12) 0.0384(7) Uani 1 1 d . . .
H25 H 1.0151 0.2340 0.9564 0.046 Uiso 1 1 calc R . .
C26 C 1.08338(14) 0.2317(2) 1.04068(15) 0.0615(10) Uani 1 1 d . . .
H26A H 1.1102 0.1933 1.0297 0.092 Uiso 1 1 calc R . .
H26B H 1.0861 0.2191 1.0812 0.092 Uiso 1 1 calc R . .
H26C H 1.0964 0.2898 1.0388 0.092 Uiso 1 1 calc R . .
C27 C 0.77341(14) 0.4234(2) 0.94306(14) 0.0523(9) Uani 1 1 d . . .
H27A H 0.7419 0.4531 0.9104 0.078 Uiso 1 1 calc R . .
H27B H 0.7803 0.4528 0.9806 0.078 Uiso 1 1 calc R . .
H27C H 0.7596 0.3658 0.9455 0.078 Uiso 1 1 calc R . .
C28 C 0.83308(12) 0.42097(17) 0.93170(12) 0.0344(7) Uani 1 1 d . . .
H28 H 0.8245 0.3895 0.8937 0.041 Uiso 1 1 calc R . .
C29 C 0.85207(16) 0.5095(2) 0.92226(16) 0.0638(10) Uani 1 1 d . . .
H29A H 0.8180 0.5371 0.8906 0.096 Uiso 1 1 calc R . .
H29B H 0.8880 0.5069 0.9108 0.096 Uiso 1 1 calc R . .
H29C H 0.8624 0.5417 0.9592 0.096 Uiso 1 1 calc R . .
C30 C 0.81831(11) 0.11011(17) 0.93955(11) 0.0265(6) Uani 1 1 d . . .
C31 C 0.83516(13) 0.1620(2) 0.98935(12) 0.0402(7) Uani 1 1 d . . .
H31 H 0.8343 0.2214 0.9845 0.048 Uiso 1 1 calc R . .
C32 C 0.85305(14) 0.1281(2) 1.04576(13) 0.0518(9) Uani 1 1 d . . .
H32 H 0.8639 0.1643 1.0793 0.062 Uiso 1 1 calc R . .
C33 C 0.85520(14) 0.0426(3) 1.05363(14) 0.0549(10) Uani 1 1 d . . .
H33 H 0.8672 0.0195 1.0925 0.066 Uiso 1 1 calc R . .
C34 C 0.84001(15) -0.0092(2) 1.00510(15) 0.0539(9) Uani 1 1 d . . .
H34 H 0.8423 -0.0684 1.0106 0.065 Uiso 1 1 calc R . .
C35 C 0.82113(13) 0.02395(18) 0.94754(13) 0.0388(7) Uani 1 1 d . . .
H35 H 0.8103 -0.0126 0.9142 0.047 Uiso 1 1 calc R . .
C36 C 0.72808(11) 0.22163(15) 0.85916(11) 0.0263(6) Uani 1 1 d . . .
C37 C 0.70540(13) 0.27517(18) 0.81082(12) 0.0382(7) Uani 1 1 d . . .
H37 H 0.7284 0.2838 0.7862 0.046 Uiso 1 1 calc R . .
C38 C 0.64999(14) 0.3164(2) 0.79764(15) 0.0534(9) Uani 1 1 d . . .
H38 H 0.6348 0.3521 0.7639 0.064 Uiso 1 1 calc R . .
C39 C 0.61707(14) 0.3053(2) 0.83354(17) 0.0567(9) Uani 1 1 d . . .
H39 H 0.5790 0.3336 0.8247 0.068 Uiso 1 1 calc R . .
C40 C 0.63894(15) 0.2542(2) 0.88166(17) 0.0549(9) Uani 1 1 d . . .
H40 H 0.6161 0.2471 0.9066 0.066 Uiso 1 1 calc R . .
C41 C 0.69442(13) 0.21205(18) 0.89486(14) 0.0422(7) Uani 1 1 d . . .
H41 H 0.7092 0.1764 0.9287 0.051 Uiso 1 1 calc R . .
C42 C 0.75911(11) 0.07294(16) 0.81517(11) 0.0252(6) Uani 1 1 d . . .
C43 C 0.70241(13) 0.04184(19) 0.81086(14) 0.0455(8) Uani 1 1 d . . .
H43 H 0.6830 0.0645 0.8357 0.055 Uiso 1 1 calc R . .
C44 C 0.67376(14) -0.0211(2) 0.77153(14) 0.0496(8) Uani 1 1 d . . .
H44 H 0.6351 -0.0419 0.7698 0.059 Uiso 1 1 calc R . .
C45 C 0.70063(14) -0.05407(18) 0.73475(13) 0.0437(8) Uani 1 1 d . . .
H45A H 0.6806 -0.0971 0.7071 0.052 Uiso 1 1 calc R . .
C46 C 0.75672(15) -0.02400(19) 0.73860(13) 0.0475(8) Uani 1 1 d . . .
H46A H 0.7756 -0.0466 0.7133 0.057 Uiso 1 1 calc R . .
C47 C 0.78658(13) 0.03916(17) 0.77883(12) 0.0345(7) Uani 1 1 d . . .
H47A H 0.8257 0.0588 0.7812 0.041 Uiso 1 1 calc R . .
C48 C 0.44001(12) 0.30999(17) 0.72270(11) 0.0315(6) Uani 1 1 d . . .
H48A H 0.4741 0.2729 0.7246 0.047 Uiso 1 1 calc R . .
H48B H 0.4510 0.3684 0.7184 0.047 Uiso 1 1 calc R . .
H48C H 0.4032 0.2944 0.6884 0.047 Uiso 1 1 calc R . .
C49 C 0.42711(10) 0.30094(15) 0.77958(10) 0.0216(5) Uani 1 1 d . . .
C50 C 0.45696(10) 0.35874(15) 0.82446(10) 0.0227(5) Uani 1 1 d . . .
H50A H 0.4763 0.4041 0.8127 0.027 Uiso 1 1 calc R . .
C51 C 0.46271(11) 0.36008(15) 0.88430(11) 0.0246(6) Uani 1 1 d . . .
C52 C 0.50982(12) 0.42159(18) 0.92398(12) 0.0369(7) Uani 1 1 d . . .
H52A H 0.4976 0.4392 0.9568 0.055 Uiso 1 1 calc R . .
H52B H 0.5121 0.4710 0.9007 0.055 Uiso 1 1 calc R . .
H52C H 0.5502 0.3943 0.9401 0.055 Uiso 1 1 calc R . .
C53 C 0.37334(11) 0.17543(15) 0.73980(10) 0.0223(5) Uani 1 1 d . . .
C54 C 0.41472(11) 0.10969(17) 0.74355(11) 0.0275(6) Uani 1 1 d . . .
C55 C 0.39659(13) 0.04694(17) 0.70027(11) 0.0327(6) Uani 1 1 d . . .
H55A H 0.4238 0.0016 0.7026 0.039 Uiso 1 1 calc R . .
C56 C 0.34034(13) 0.04904(17) 0.65433(11) 0.0340(7) Uani 1 1 d . . .
H56A H 0.3293 0.0062 0.6249 0.041 Uiso 1 1 calc R . .
C57 C 0.30009(13) 0.11359(17) 0.65111(11) 0.0329(7) Uani 1 1 d . . .
H57A H 0.2614 0.1148 0.6190 0.039 Uiso 1 1 calc R . .
C58 C 0.31462(11) 0.17729(16) 0.69388(10) 0.0258(6) Uani 1 1 d . . .
C59 C 0.52964(14) 0.0876(2) 0.77332(16) 0.0608(10) Uani 1 1 d . . .
H59A H 0.5683 0.0846 0.8079 0.091 Uiso 1 1 calc R . .
H59B H 0.5318 0.1334 0.7471 0.091 Uiso 1 1 calc R . .
H59C H 0.5227 0.0342 0.7516 0.091 Uiso 1 1 calc R . .
C60 C 0.47679(13) 0.10394(19) 0.79417(12) 0.0408(7) Uani 1 1 d . . .
H60 H 0.4847 0.1590 0.8157 0.049 Uiso 1 1 calc R . .
C61 C 0.47556(16) 0.0358(3) 0.83828(16) 0.0818(14) Uani 1 1 d . . .
H61A H 0.5157 0.0330 0.8709 0.123 Uiso 1 1 calc R . .
H61B H 0.4663 -0.0187 0.8179 0.123 Uiso 1 1 calc R . .
H61C H 0.4439 0.0494 0.8542 0.123 Uiso 1 1 calc R . .
C62 C 0.26309(13) 0.31004(19) 0.64165(14) 0.0468(8) Uani 1 1 d . . .
H62A H 0.2330 0.3532 0.6410 0.070 Uiso 1 1 calc R . .
H62B H 0.2497 0.2817 0.6030 0.070 Uiso 1 1 calc R . .
H62C H 0.3032 0.3365 0.6499 0.070 Uiso 1 1 calc R . .
C63 C 0.26840(12) 0.24577(17) 0.69024(11) 0.0325(6) Uani 1 1 d . . .
H63 H 0.2835 0.2763 0.7291 0.039 Uiso 1 1 calc R . .
C64 C 0.20479(12) 0.21048(19) 0.68105(12) 0.0409(7) Uani 1 1 d . . .
H64A H 0.1767 0.2569 0.6794 0.061 Uiso 1 1 calc R . .
H64B H 0.2078 0.1731 0.7142 0.061 Uiso 1 1 calc R . .
H64C H 0.1891 0.1788 0.6437 0.061 Uiso 1 1 calc R . .
C65 C 0.44384(11) 0.31386(16) 0.96934(10) 0.0260(6) Uani 1 1 d . . .
C66 C 0.49367(12) 0.26860(17) 1.00919(11) 0.0330(6) Uani 1 1 d . . .
C67 C 0.50368(14) 0.2727(2) 1.06972(12) 0.0446(8) Uani 1 1 d . . .
H67A H 0.5371 0.2425 1.0974 0.054 Uiso 1 1 calc R . .
C68 C 0.46621(15) 0.3194(2) 1.08986(12) 0.0475(8) Uani 1 1 d . . .
H68A H 0.4745 0.3228 1.1313 0.057 Uiso 1 1 calc R . .
C69 C 0.41668(14) 0.36134(18) 1.05011(12) 0.0391(7) Uani 1 1 d . . .
H69A H 0.3903 0.3921 1.0645 0.047 Uiso 1 1 calc R . .
C70 C 0.40413(12) 0.35992(16) 0.98940(11) 0.0284(6) Uani 1 1 d . . .
C71 C 0.51975(18) 0.1198(2) 0.99336(19) 0.0781(12) Uani 1 1 d . . .
H71A H 0.5462 0.0847 0.9796 0.117 Uiso 1 1 calc R . .
H71B H 0.4766 0.1090 0.9688 0.117 Uiso 1 1 calc R . .
H71C H 0.5271 0.1064 1.0349 0.117 Uiso 1 1 calc R . .
C72 C 0.53438(13) 0.2122(2) 0.98834(12) 0.0416(8) Uani 1 1 d . . .
H72 H 0.5254 0.2249 0.9455 0.050 Uiso 1 1 calc R . .
C73 C 0.60255(14) 0.2281(2) 1.02298(15) 0.0618(10) Uani 1 1 d . . .
H73A H 0.6269 0.1909 1.0080 0.093 Uiso 1 1 calc R . .
H73B H 0.6123 0.2166 1.0653 0.093 Uiso 1 1 calc R . .
H73C H 0.6123 0.2868 1.0179 0.093 Uiso 1 1 calc R . .
C74 C 0.36486(15) 0.49163(19) 0.92834(14) 0.0515(9) Uani 1 1 d . . .
H74A H 0.3277 0.5181 0.9001 0.077 Uiso 1 1 calc R . .
H74B H 0.3953 0.4852 0.9098 0.077 Uiso 1 1 calc R . .
H74C H 0.3819 0.5270 0.9639 0.077 Uiso 1 1 calc R . .
C75 C 0.34869(12) 0.40523(18) 0.94597(12) 0.0362(7) Uani 1 1 d . . .
H75 H 0.3330 0.3704 0.9089 0.043 Uiso 1 1 calc R . .
C76 C 0.29616(14) 0.4134(2) 0.96863(15) 0.0580(10) Uani 1 1 d . . .
H76A H 0.2614 0.4423 0.9387 0.087 Uiso 1 1 calc R . .
H76B H 0.3102 0.4458 1.0057 0.087 Uiso 1 1 calc R . .
H76C H 0.2832 0.3573 0.9760 0.087 Uiso 1 1 calc R . .
C77 C 0.32449(11) 0.09354(16) 0.94387(11) 0.0269(6) Uani 1 1 d . . .
C78 C 0.36690(12) 0.12886(18) 0.99489(11) 0.0356(7) Uani 1 1 d . . .
H78 H 0.3854 0.1813 0.9928 0.043 Uiso 1 1 calc R . .
C79 C 0.38246(14) 0.0878(2) 1.04929(12) 0.0440(8) Uani 1 1 d . . .
H79 H 0.4118 0.1122 1.0841 0.053 Uiso 1 1 calc R . .
C80 C 0.35562(14) 0.0124(2) 1.05277(13) 0.0454(8) Uani 1 1 d . . .
H80 H 0.3659 -0.0152 1.0900 0.055 Uiso 1 1 calc R . .
C81 C 0.31381(14) -0.02316(19) 1.00227(13) 0.0437(8) Uani 1 1 d . . .
H81 H 0.2953 -0.0755 1.0047 0.052 Uiso 1 1 calc R . .
C82 C 0.29833(13) 0.01673(17) 0.94778(12) 0.0350(7) Uani 1 1 d . . .
H82 H 0.2697 -0.0086 0.9130 0.042 Uiso 1 1 calc R . .
C83 C 0.23787(11) 0.21750(16) 0.87847(11) 0.0266(6) Uani 1 1 d . . .
C84 C 0.21495(13) 0.20964(18) 0.92326(13) 0.0413(7) Uani 1 1 d . . .
H84 H 0.2342 0.1725 0.9556 0.050 Uiso 1 1 calc R . .
C85 C 0.16376(16) 0.2560(2) 0.92109(16) 0.0585(10) Uani 1 1 d . . .
H85 H 0.1487 0.2509 0.9523 0.070 Uiso 1 1 calc R . .
C86 C 0.13493(14) 0.3090(2) 0.87422(16) 0.0535(9) Uani 1 1 d . . .
H86 H 0.0994 0.3395 0.8725 0.064 Uiso 1 1 calc R . .
C87 C 0.15776(13) 0.31779(19) 0.82970(14) 0.0444(8) Uani 1 1 d . . .
H87 H 0.1381 0.3546 0.7972 0.053 Uiso 1 1 calc R . .
C88 C 0.20895(12) 0.27330(16) 0.83226(12) 0.0333(6) Uani 1 1 d . . .
H88 H 0.2249 0.2808 0.8018 0.040 Uiso 1 1 calc R . .
C89 C 0.25946(11) 0.07523(15) 0.81858(10) 0.0254(6) Uani 1 1 d . . .
C90 C 0.29097(13) 0.02980(17) 0.79001(12) 0.0333(6) Uani 1 1 d . . .
H90 H 0.3336 0.0396 0.7998 0.040 Uiso 1 1 calc R . .
C91 C 0.26094(15) -0.02972(18) 0.74732(13) 0.0424(8) Uani 1 1 d . . .
H91 H 0.2831 -0.0605 0.7281 0.051 Uiso 1 1 calc R . .
C92 C 0.19897(14) -0.04453(18) 0.73253(12) 0.0422(8) Uani 1 1 d . . .
H92 H 0.1783 -0.0853 0.7032 0.051 Uiso 1 1 calc R . .
C93 C 0.16741(14) 0.00011(19) 0.76050(13) 0.0435(8) Uani 1 1 d . . .
H93 H 0.1248 -0.0101 0.7504 0.052 Uiso 1 1 calc R . .
C94 C 0.19677(12) 0.05957(17) 0.80301(12) 0.0350(7) Uani 1 1 d . . .
H94 H 0.1742 0.0901 0.8218 0.042 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9683(19) . ?
Cu1 N2 1.975(2) . ?
Cu1 P1 2.1813(7) . ?
Cu2 N4 1.971(2) . ?
Cu2 N3 1.9734(19) . ?
Cu2 P2 2.1819(7) . ?
N1 C2 1.327(3) . ?
N1 C6 1.434(3) . ?
N2 C4 1.327(3) . ?
N2 C18 1.439(3) . ?
N3 C49 1.325(3) . ?
N3 C53 1.439(3) . ?
N4 C51 1.329(3) . ?
N4 C65 1.440(3) . ?
P1 C30 1.833(2) . ?
P1 C42 1.835(3) . ?
P1 C36 1.836(3) . ?
P2 C77 1.832(2) . ?
P2 C89 1.833(2) . ?
P2 C83 1.834(3) . ?
C1 C2 1.528(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(3) . ?
C3 C4 1.410(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(4) . ?
C6 C11 1.414(3) . ?
C7 C8 1.396(4) . ?
C7 C13 1.522(4) . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C16 1.508(4) . ?
C12 C13 1.530(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.519(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.525(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.518(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.406(3) . ?
C18 C19 1.408(3) . ?
C19 C20 1.392(4) . ?
C19 C25 1.520(4) . ?
C20 C21 1.371(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.519(3) . ?
C24 C25 1.521(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.535(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.519(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.382(4) . ?
C30 C31 1.392(4) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.379(4) . ?
C36 C37 1.384(4) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.356(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C47 1.378(3) . ?
C42 C43 1.385(4) . ?
C43 C44 1.372(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.393(4) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.523(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.396(3) . ?
C50 C51 1.405(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.520(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.406(3) . ?
C53 C58 1.412(3) . ?
C54 C55 1.394(3) . ?
C54 C60 1.517(4) . ?
C55 C56 1.373(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.377(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.397(3) . ?
C57 H57A 0.9500 . ?
C58 C63 1.515(4) . ?
C59 C60 1.524(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.529(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.528(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.530(4) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.405(4) . ?
C65 C70 1.406(3) . ?
C66 C67 1.397(4) . ?
C66 C72 1.526(4) . ?
C67 C68 1.371(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.373(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.388(3) . ?
C69 H69A 0.9500 . ?
C70 C75 1.515(4) . ?
C71 C72 1.524(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.524(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.528(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.529(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.384(4) . ?
C77 C82 1.386(4) . ?
C78 C79 1.391(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.372(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.372(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.385(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.384(4) . ?
C83 C88 1.391(3) . ?
C84 C85 1.393(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.378(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.374(4) . ?
C87 H87 0.9500 . ?
C88 H88 0.9500 . ?
C89 C90 1.388(4) . ?
C89 C94 1.397(3) . ?
C90 C91 1.385(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.381(4) . ?
C91 H91 0.9500 . ?
C92 C93 1.372(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.378(4) . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
