#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:15:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180130 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/28/7102885.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_7102885
loop_
_publ_author_name
'Shen, Wenting'
'Graule, Sébastien'
'Crassous, Jeanne'
'Lescop, Christophe'
'Gornitzka, Heinz'
'Réau, Régis'
_publ_section_title
;
 Stereoselective coordination of ditopic phospholyl-azahelicenes: a
 novel approach towards structural diversity in chiral pi-conjugated
 assemblies.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              850
_journal_page_last               852
_journal_paper_doi               10.1039/b714340k
_journal_year                    2008
_chemical_formula_sum            'C153 H122 Cl14 Cu4 N4 P4'
_chemical_formula_weight         2890.89
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.683(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.938(2)
_cell_length_b                   19.9650(10)
_cell_length_c                   24.4490(10)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.27
_cell_volume                     13221.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            68081
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         13411
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0485
_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)+(0.0570P)²+47.5659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                10702
_reflns_number_total             13411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714340k.txt
_cod_data_source_block           compound4b
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7102885
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_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 0.231293(11) 0.962218(16) 0.685125(15) 0.01454(9) Uani 1 1 d . . .
P1 P 0.19546(2) 0.92194(3) 0.57920(3) 0.01331(14) Uani 1 1 d . A .
P2 P 0.31553(2) 0.97467(3) 0.75439(3) 0.01358(14) Uani 1 1 d . . .
N1 N 0.18298(8) 1.04427(11) 0.64039(11) 0.0149(4) Uani 1 1 d . A .
N2 N 0.23701(8) 0.91103(12) 0.76382(11) 0.0186(5) Uani 1 1 d . . .
C1 C 0.13983(10) 0.96808(13) 0.55101(13) 0.0157(5) Uani 1 1 d . A .
C2 C 0.09985(10) 0.92712(14) 0.51698(13) 0.0174(5) Uani 1 1 d DU . .
C3 C 0.0486(3) 0.9453(6) 0.4977(9) 0.022(3) Uani 0.502(11) 1 d PDU A 1
H3A H 0.0517 0.9739 0.5331 0.026 Uiso 0.502(11) 1 calc PR A 1
H3B H 0.0317 0.9720 0.4563 0.026 Uiso 0.502(11) 1 calc PR A 1
C4 C 0.0170(2) 0.8856(3) 0.4873(4) 0.0254(18) Uani 0.502(11) 1 d PDU A 1
H4A H -0.0175 0.9001 0.4674 0.030 Uiso 0.502(11) 1 calc PR A 1
H4B H 0.0294 0.8639 0.5305 0.030 Uiso 0.502(11) 1 calc PR A 1
C5 C 0.0187(4) 0.8361(6) 0.4409(7) 0.029(3) Uani 0.502(11) 1 d PDU A 1
H5A H -0.0049 0.7991 0.4295 0.035 Uiso 0.502(11) 1 calc PR A 1
H5B H 0.0089 0.8590 0.3992 0.035 Uiso 0.502(11) 1 calc PR A 1
C6 C 0.0705(3) 0.8080(4) 0.4746(5) 0.029(2) Uani 0.502(11) 1 d PDU A 1
H6A H 0.0719 0.7809 0.4418 0.035 Uiso 0.502(11) 1 calc PR A 1
H6B H 0.0770 0.7775 0.5108 0.035 Uiso 0.502(11) 1 calc PR A 1
C7 C 0.11126(10) 0.86049(14) 0.50372(14) 0.0197(6) Uani 1 1 d DU A .
C3' C 0.0487(4) 0.9395(7) 0.5006(10) 0.032(4) Uani 0.498(11) 1 d PDU A 2
H3'1 H 0.0395 0.9868 0.4869 0.038 Uiso 0.498(11) 1 calc PR A 2
H3'2 H 0.0493 0.9323 0.5411 0.038 Uiso 0.498(11) 1 calc PR A 2
C4' C 0.0096(2) 0.8942(4) 0.4455(5) 0.035(2) Uani 0.498(11) 1 d PDU A 2
H4'1 H -0.0212 0.8979 0.4434 0.043 Uiso 0.498(11) 1 calc PR A 2
H4'2 H 0.0024 0.9097 0.4023 0.043 Uiso 0.498(11) 1 calc PR A 2
C5' C 0.0256(5) 0.8212(6) 0.4559(9) 0.039(4) Uani 0.498(11) 1 d PDU A 2
H5'1 H 0.0338 0.8058 0.4996 0.046 Uiso 0.498(11) 1 calc PR A 2
H5'2 H -0.0018 0.7933 0.4209 0.046 Uiso 0.498(11) 1 calc PR A 2
C6' C 0.0705(3) 0.8131(5) 0.4535(4) 0.021(2) Uani 0.498(11) 1 d PDU A 2
H6'1 H 0.0614 0.8235 0.4082 0.026 Uiso 0.498(11) 1 calc PR A 2
H6'2 H 0.0824 0.7663 0.4641 0.026 Uiso 0.498(11) 1 calc PR A 2
C8 C 0.16002(10) 0.84936(13) 0.53157(13) 0.0171(5) Uani 1 1 d . . .
C9 C 0.18430(10) 0.78810(14) 0.52986(14) 0.0186(6) Uani 1 1 d . A .
C10 C 0.16839(11) 0.75550(15) 0.47002(15) 0.0232(6) Uani 1 1 d . . .
H10 H 0.1413 0.7729 0.4291 0.028 Uiso 1 1 calc R A .
C11 C 0.19206(12) 0.69789(15) 0.47023(16) 0.0265(7) Uani 1 1 d . A .
H11 H 0.1805 0.6757 0.4295 0.032 Uiso 1 1 calc R . .
C12 C 0.23229(11) 0.67246(15) 0.52916(16) 0.0256(6) Uani 1 1 d . . .
H12 H 0.2487 0.6334 0.5288 0.031 Uiso 1 1 calc R A .
C13 C 0.24855(11) 0.70444(15) 0.58877(16) 0.0239(6) Uani 1 1 d . A .
H13 H 0.2759 0.6869 0.6294 0.029 Uiso 1 1 calc R . .
C14 C 0.22499(10) 0.76183(14) 0.58912(14) 0.0199(6) Uani 1 1 d . . .
H14 H 0.2366 0.7836 0.6301 0.024 Uiso 1 1 calc R A .
C15 C 0.14564(9) 1.03592(13) 0.57745(13) 0.0150(5) Uani 1 1 d . . .
C16 C 0.11394(9) 1.08982(14) 0.53614(13) 0.0166(5) Uani 1 1 d . A .
C17 C 0.08144(10) 1.08134(15) 0.46551(14) 0.0229(6) Uani 1 1 d . . .
H17 H 0.0805 1.0396 0.4461 0.028 Uiso 1 1 calc R A .
C18 C 0.05218(11) 1.13199(16) 0.42631(15) 0.0262(6) Uani 1 1 d . A .
H18 H 0.0333 1.1271 0.3793 0.031 Uiso 1 1 calc R . .
C19 C 0.04929(10) 1.19240(15) 0.45444(15) 0.0238(6) Uani 1 1 d . . .
C20 C 0.01555(11) 1.24334(17) 0.41282(16) 0.0291(7) Uani 1 1 d . A .
H20 H -0.0033 1.2384 0.3658 0.035 Uiso 1 1 calc R . .
C21 C 0.01009(12) 1.29936(17) 0.44016(17) 0.0323(8) Uani 1 1 d . . .
H21 H -0.0114 1.3341 0.4121 0.039 Uiso 1 1 calc R A .
C22 C 0.03582(12) 1.30585(16) 0.50875(17) 0.0299(7) Uani 1 1 d . A .
H22 H 0.0299 1.3435 0.5270 0.036 Uiso 1 1 calc R . .
C23 C 0.06960(10) 1.25871(15) 0.55032(16) 0.0233(6) Uani 1 1 d . . .
H23 H 0.0866 1.2639 0.5971 0.028 Uiso 1 1 calc R A .
C24 C 0.07968(10) 1.20210(14) 0.52475(15) 0.0205(6) Uani 1 1 d . A .
C25 C 0.11729(10) 1.15233(13) 0.56532(14) 0.0177(5) Uani 1 1 d . . .
C26 C 0.15983(10) 1.16323(14) 0.63230(13) 0.0169(5) Uani 1 1 d . A .
C27 C 0.17591(10) 1.22661(14) 0.66382(14) 0.0205(6) Uani 1 1 d . . .
H27 H 0.1568 1.2652 0.6407 0.025 Uiso 1 1 calc R A .
C28 C 0.21791(11) 1.23410(15) 0.72636(15) 0.0239(6) Uani 1 1 d . A .
H28 H 0.2273 1.2773 0.7460 0.029 Uiso 1 1 calc R . .
C29 C 0.24720(11) 1.17845(15) 0.76177(15) 0.0259(6) Uani 1 1 d . . .
H29 H 0.2760 1.1837 0.8056 0.031 Uiso 1 1 calc R A .
C30 C 0.23399(10) 1.11642(15) 0.73269(14) 0.0223(6) Uani 1 1 d . A .
H30 H 0.2538 1.0787 0.7568 0.027 Uiso 1 1 calc R . .
C31 C 0.19169(10) 1.10767(14) 0.66781(13) 0.0166(5) Uani 1 1 d . . .
C32 C 0.21910(10) 0.95850(13) 0.53394(14) 0.0170(5) Uani 1 1 d . . .
C33 C 0.18629(12) 0.97713(16) 0.46754(15) 0.0262(7) Uani 1 1 d . A .
H33 H 0.1521 0.9676 0.4449 0.031 Uiso 1 1 calc R . .
C34 C 0.20366(14) 1.00963(18) 0.43462(18) 0.0372(8) Uani 1 1 d . . .
H34 H 0.1813 1.0230 0.3896 0.045 Uiso 1 1 calc R A .
C35 C 0.25374(15) 1.02260(17) 0.4676(2) 0.0371(8) Uani 1 1 d . A .
H35 H 0.2654 1.0455 0.4450 0.045 Uiso 1 1 calc R . .
C36 C 0.28671(13) 1.00280(16) 0.53236(18) 0.0312(7) Uani 1 1 d . . .
H36 H 0.3211 1.0105 0.5540 0.037 Uiso 1 1 calc R A .
C37 C 0.26924(11) 0.97116(14) 0.56616(15) 0.0224(6) Uani 1 1 d . A .
H37 H 0.2917 0.9583 0.6113 0.027 Uiso 1 1 calc R . .
C41 C 0.31273(10) 0.96973(14) 0.82602(13) 0.0166(5) Uani 1 1 d . . .
C42 C 0.33520(10) 1.02408(14) 0.86577(13) 0.0189(6) Uani 1 1 d D . .
C43 C 0.32922(11) 1.04863(17) 0.91935(15) 0.0276(7) Uani 1 1 d D . .
H43A H 0.3277 1.0096 0.9431 0.033 Uiso 1 1 calc R . .
H43B H 0.2976 1.0733 0.8984 0.033 Uiso 1 1 calc R . .
C44 C 0.37147(13) 1.0943(2) 0.96928(17) 0.0465(11) Uani 1 1 d D . .
H44A H 0.3639 1.1137 0.9998 0.056 Uiso 1 1 calc R . .
H44B H 0.4021 1.0676 0.9962 0.056 Uiso 1 1 calc R . .
C45 C 0.37959(13) 1.1501(2) 0.93506(19) 0.0460(11) Uani 1 1 d D . .
H45A H 0.4062 1.1798 0.9690 0.055 Uiso 1 1 calc R . .
H45B H 0.3491 1.1771 0.9087 0.055 Uiso 1 1 calc R . .
C46 C 0.39357(11) 1.12364(16) 0.88931(15) 0.0261(7) Uani 1 1 d D . .
H46A H 0.3909 1.1606 0.8604 0.031 Uiso 1 1 calc R . .
H46B H 0.4285 1.1089 0.9168 0.031 Uiso 1 1 calc R . .
C47 C 0.36172(9) 1.06591(14) 0.84595(13) 0.0183(6) Uani 1 1 d D . .
C48 C 0.35527(9) 1.04719(13) 0.78819(13) 0.0165(5) Uani 1 1 d . . .
C49 C 0.37594(10) 1.07881(13) 0.75478(13) 0.0184(6) Uani 1 1 d . . .
C50 C 0.42672(11) 1.09223(15) 0.78962(15) 0.0235(6) Uani 1 1 d . . .
H50 H 0.4483 1.0790 0.8348 0.028 Uiso 1 1 calc R . .
C51 C 0.44534(11) 1.12465(18) 0.75835(16) 0.0312(7) Uani 1 1 d . . .
H51 H 0.4796 1.1342 0.7825 0.037 Uiso 1 1 calc R . .
C52 C 0.41458(12) 1.14323(17) 0.69230(16) 0.0316(7) Uani 1 1 d . . .
H52 H 0.4276 1.1660 0.6714 0.038 Uiso 1 1 calc R . .
C53 C 0.36428(12) 1.12843(16) 0.65644(15) 0.0275(7) Uani 1 1 d . . .
H53 H 0.3431 1.1403 0.6108 0.033 Uiso 1 1 calc R . .
C54 C 0.34530(10) 1.09640(14) 0.68754(14) 0.0219(6) Uani 1 1 d . . .
H54 H 0.3111 1.0863 0.6629 0.026 Uiso 1 1 calc R . .
C55 C 0.27914(10) 0.91939(14) 0.82338(13) 0.0176(5) Uani 1 1 d . . .
C56 C 0.29335(10) 0.87687(14) 0.87942(13) 0.0180(6) Uani 1 1 d . . .
C57 C 0.34166(10) 0.88270(14) 0.93964(13) 0.0196(6) Uani 1 1 d . . .
H57 H 0.3637 0.9159 0.9432 0.023 Uiso 1 1 calc R . .
C58 C 0.35618(10) 0.84127(15) 0.99160(14) 0.0211(6) Uani 1 1 d . . .
H58 H 0.3868 0.8490 1.0330 0.025 Uiso 1 1 calc R . .
C59 C 0.32614(10) 0.78624(15) 0.98499(14) 0.0204(6) Uani 1 1 d . . .
C60 C 0.34463(11) 0.73777(16) 1.03641(14) 0.0246(6) Uani 1 1 d . . .
H60 H 0.3749 0.7460 1.0780 0.030 Uiso 1 1 calc R . .
C61 C 0.31976(12) 0.67952(16) 1.02721(15) 0.0292(7) Uani 1 1 d . . .
H61 H 0.3322 0.6480 1.0624 0.035 Uiso 1 1 calc R . .
C62 C 0.27560(12) 0.66668(17) 0.96515(16) 0.0315(7) Uani 1 1 d . . .
H62 H 0.2591 0.6252 0.9577 0.038 Uiso 1 1 calc R . .
C63 C 0.25609(11) 0.71340(16) 0.91516(15) 0.0274(7) Uani 1 1 d . . .
H63 H 0.2263 0.7034 0.8735 0.033 Uiso 1 1 calc R . .
C64 C 0.27913(10) 0.77615(15) 0.92408(14) 0.0214(6) Uani 1 1 d . . .
C65 C 0.26066(10) 0.82691(15) 0.87250(14) 0.0202(6) Uani 1 1 d . . .
C66 C 0.21092(10) 0.82792(16) 0.81249(14) 0.0234(6) Uani 1 1 d . . .
C67 C 0.16975(11) 0.79470(18) 0.80398(16) 0.0335(8) Uani 1 1 d . . .
H67 H 0.1734 0.7726 0.8409 0.040 Uiso 1 1 calc R . .
C68 C 0.12496(13) 0.7936(2) 0.74415(19) 0.0465(10) Uani 1 1 d . . .
H68 H 0.0981 0.7701 0.7397 0.056 Uiso 1 1 calc R . .
C69 C 0.11838(12) 0.8269(2) 0.68906(18) 0.0469(11) Uani 1 1 d . . .
H69 H 0.0878 0.8236 0.6468 0.056 Uiso 1 1 calc R . .
C70 C 0.15584(11) 0.86406(18) 0.69628(16) 0.0324(8) Uani 1 1 d . . .
H70 H 0.1507 0.8881 0.6593 0.039 Uiso 1 1 calc R . .
C71 C 0.20208(10) 0.86724(15) 0.75801(14) 0.0223(6) Uani 1 1 d . . .
C72 C 0.35638(10) 0.90685(14) 0.76446(14) 0.0173(5) Uani 1 1 d . . .
C73 C 0.33850(11) 0.85564(14) 0.71731(15) 0.0226(6) Uani 1 1 d . . .
H73 H 0.3053 0.8568 0.6794 0.027 Uiso 1 1 calc R . .
C74 C 0.36920(12) 0.80286(16) 0.72571(17) 0.0315(7) Uani 1 1 d . . .
H74 H 0.3569 0.7679 0.6937 0.038 Uiso 1 1 calc R . .
C75 C 0.41769(12) 0.80132(17) 0.78073(17) 0.0327(7) Uani 1 1 d . . .
H75 H 0.4387 0.7655 0.7863 0.039 Uiso 1 1 calc R . .
C76 C 0.43568(12) 0.85191(18) 0.82776(16) 0.0319(7) Uani 1 1 d . . .
H76 H 0.4689 0.8505 0.8656 0.038 Uiso 1 1 calc R . .
C77 C 0.40543(10) 0.90463(16) 0.82000(15) 0.0238(6) Uani 1 1 d . . .
H77 H 0.4180 0.9393 0.8524 0.029 Uiso 1 1 calc R . .
C90A C 0.5466(4) 0.9134(4) 0.8385(6) 0.046(2) Uani 0.601(8) 1 d PDU B 1
H90A H 0.5550 0.9325 0.8811 0.055 Uiso 0.601(8) 1 calc PR B 1
H90B H 0.5116 0.9242 0.8040 0.055 Uiso 0.601(8) 1 calc PR B 1
Cl1A Cl 0.5534(3) 0.8270(2) 0.8464(3) 0.0504(13) Uani 0.601(8) 1 d PDU B 1
Cl2A Cl 0.58361(9) 0.95078(11) 0.81718(10) 0.0455(8) Uani 0.601(8) 1 d PDU B 1
C90B C 0.5332(6) 0.9286(6) 0.8487(7) 0.057(4) Uani 0.399(8) 1 d PDU B 2
H90C H 0.4977 0.9333 0.8127 0.068 Uiso 0.399(8) 1 calc PR B 2
H90D H 0.5375 0.9387 0.8914 0.068 Uiso 0.399(8) 1 calc PR B 2
Cl1B Cl 0.5668(2) 0.9868(5) 0.8359(4) 0.146(5) Uani 0.399(8) 1 d PDU B 2
Cl2B Cl 0.5518(4) 0.8448(4) 0.8503(5) 0.061(2) Uani 0.399(8) 1 d PDU B 2
Cu2 Cu 0.48390(7) 0.98571(11) 1.02508(13) 0.0487(8) Uani 0.50 1 d PU C -8
Cl2 Cl 0.54495(11) 1.04059(15) 0.92596(16) 0.0497(9) Uani 0.405(4) 1 d P D -8
Cl3 Cl 0.4933(3) 0.9942(4) 1.0068(3) 0.055(5) Uani 0.367(6) 1 d PU C -8
Cl4 Cl 0.4708(3) 0.9761(3) 1.0537(3) 0.056(3) Uani 0.228(7) 1 d PU C -8
Cu3 Cu 0.03755(4) 1.12282(5) 0.28033(5) 0.0434(2) Uani 0.50 1 d PU E -1
Cl5 Cl 0.07719(7) 1.03576(13) 0.31685(9) 0.0612(7) Uani 0.50 1 d PU E -1
Cl6 Cl 0.0000 1.21181(7) 0.2500 0.0626(5) Uani 1 2 d SU . .
C100 C 0.0000 0.9060(4) 0.2500 0.100(3) Uani 1 2 d SDU . .
H10A H -0.0307 0.9245 0.2424 0.120 Uiso 0.50 1 calc PR F .
H10B H 0.0048 0.9245 0.2164 0.120 Uiso 0.50 1 calc PR . .
Cl10 Cl 0.0000 0.82119(11) 0.2500 0.1038(8) Uani 1 2 d SDU F .
Cl11 Cl 0.0566(2) 0.9225(4) 0.33967(19) 0.241(4) Uani 0.50 1 d PDU F -1
C101 C -0.1163(6) 0.9698(7) 0.2801(10) 0.065(4) Uani 0.355(3) 1 d PDU G 1
H10C H -0.1197 0.9731 0.3177 0.078 Uiso 0.355(3) 1 calc PR G 1
H10D H -0.1463 0.9900 0.2409 0.078 Uiso 0.355(3) 1 calc PR G 1
Cl12 Cl -0.1164(2) 0.8818(4) 0.2625(3) 0.0665(16) Uani 0.355(3) 1 d PDU G 1
Cl13 Cl -0.0644(3) 1.0216(2) 0.3001(4) 0.136(3) Uani 0.355(3) 1 d PDU G 1
C102 C -0.1321(4) 0.9718(5) 0.2606(5) 0.056(3) Uani 0.508(4) 1 d PDU H 2
H10E H -0.1620 0.9797 0.2601 0.067 Uiso 0.508(4) 1 calc PR H 2
H10F H -0.1312 1.0058 0.2318 0.067 Uiso 0.508(4) 1 calc PR H 2
Cl14 Cl -0.1340(2) 0.8899(3) 0.2302(3) 0.1059(19) Uani 0.508(4) 1 d PDU H 2
Cl15 Cl -0.0774(1) 0.9793(2) 0.3448(1) 0.0800(11) Uani 0.508(4) 1 d PDU H 2
C103 C -0.1156(9) 0.9600(15) 0.2957(12) 0.060(5) Uani 0.137(4) 1 d PDU I 3
H10G H -0.0916 0.9942 0.3014 0.073 Uiso 0.137(4) 1 calc PR I 3
H10H H -0.1161 0.9601 0.3357 0.073 Uiso 0.137(4) 1 calc PR I 3
Cl16 Cl -0.1772(3) 0.9778(5) 0.2211(4) 0.057(3) Uani 0.137(4) 1 d PDU I 3
Cl17 Cl -0.0985(8) 0.8779(12) 0.2832(13) 0.132(7) Uani 0.137(4) 1 d PDU I 3
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'
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'
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
_geom_angle_publ_flag
N2 Cu1 N1 120.28(9) . . ?
N2 Cu1 P1 125.91(7) . . ?
N1 Cu1 P1 86.28(6) . . ?
N2 Cu1 P2 86.33(6) . . ?
N1 Cu1 P2 122.51(6) . . ?
P1 Cu1 P2 119.96(3) . . ?
C1 P1 C8 91.14(13) . . ?
C1 P1 C32 104.78(12) . . ?
C8 P1 C32 105.74(12) . . ?
C1 P1 Cu1 90.60(9) . . ?
C8 P1 Cu1 137.41(9) . . ?
C32 P1 Cu1 114.86(9) . . ?
C48 P2 C41 91.35(13) . . ?
C48 P2 C72 104.27(12) . . ?
C41 P2 C72 105.60(12) . . ?
C48 P2 Cu1 132.91(9) . . ?
C41 P2 Cu1 90.13(9) . . ?
C72 P2 Cu1 120.51(9) . . ?
C15 N1 C31 118.5(2) . . ?
C15 N1 Cu1 115.68(17) . . ?
C31 N1 Cu1 124.96(17) . . ?
C55 N2 C71 118.6(2) . . ?
C55 N2 Cu1 115.91(18) . . ?
C71 N2 Cu1 125.39(18) . . ?
C2 C1 C15 131.6(2) . . ?
C2 C1 P1 110.3(2) . . ?
C15 C1 P1 117.05(19) . . ?
C1 C2 C7 113.6(2) . . ?
C1 C2 C3' 127.4(5) . . ?
C7 C2 C3' 118.4(5) . . ?
C1 C2 C3 124.4(5) . . ?
C7 C2 C3 121.9(5) . . ?
C3' C2 C3 5.1(12) . . ?
C4 C3 C2 113.7(8) . . ?
C3 C4 C5 109.0(9) . . ?
C6 C5 C4 109.9(9) . . ?
C5 C6 C7 114.8(8) . . ?
C8 C7 C2 114.5(2) . . ?
C8 C7 C6 126.7(4) . . ?
C2 C7 C6 117.2(4) . . ?
C8 C7 C6' 123.4(4) . . ?
C2 C7 C6' 121.4(4) . . ?
C6 C7 C6' 19.9(4) . . ?
C2 C3' C4' 113.0(8) . . ?
C5' C4' C3' 112.5(10) . . ?
C6' C5' C4' 110.3(10) . . ?
C5' C6' C7 109.4(8) . . ?
C7 C8 C9 128.8(3) . . ?
C7 C8 P1 109.7(2) . . ?
C9 C8 P1 121.4(2) . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 C8 119.8(2) . . ?
C10 C9 C8 121.8(3) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 120.7(3) . . ?
C11 C12 C13 119.5(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C9 120.8(3) . . ?
N1 C15 C16 123.0(2) . . ?
N1 C15 C1 115.5(2) . . ?
C16 C15 C1 121.4(2) . . ?
C25 C16 C17 120.3(2) . . ?
C25 C16 C15 119.4(2) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C17 C16 120.6(3) . . ?
C17 C18 C19 120.7(3) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 C24 120.3(3) . . ?
C20 C19 C24 119.5(3) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C22 120.5(3) . . ?
C23 C22 C21 120.8(3) . . ?
C22 C23 C24 121.1(3) . . ?
C23 C24 C19 117.3(3) . . ?
C23 C24 C25 124.5(3) . . ?
C19 C24 C25 118.1(3) . . ?
C16 C25 C26 117.0(2) . . ?
C16 C25 C24 118.0(2) . . ?
C26 C25 C24 124.9(3) . . ?
C27 C26 C31 116.3(2) . . ?
C27 C26 C25 124.9(2) . . ?
C31 C26 C25 118.4(2) . . ?
C28 C27 C26 122.2(3) . . ?
C27 C28 C29 120.5(3) . . ?
C30 C29 C28 119.5(3) . . ?
C29 C30 C31 121.1(3) . . ?
N1 C31 C30 117.4(2) . . ?
N1 C31 C26 122.5(2) . . ?
C30 C31 C26 120.2(2) . . ?
C37 C32 C33 119.7(3) . . ?
C37 C32 P1 120.5(2) . . ?
C33 C32 P1 119.7(2) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C35 119.9(3) . . ?
C36 C35 C34 120.9(3) . . ?
C35 C36 C37 119.4(3) . . ?
C32 C37 C36 120.2(3) . . ?
C42 C41 C55 131.8(3) . . ?
C42 C41 P2 110.0(2) . . ?
C55 C41 P2 116.6(2) . . ?
C41 C42 C47 113.6(2) . . ?
C41 C42 C43 126.2(3) . . ?
C47 C42 C43 119.6(3) . . ?
C42 C43 C44 112.2(3) . . ?
C45 C44 C43 111.6(3) . . ?
C44 C45 C46 112.0(3) . . ?
C47 C46 C45 113.5(3) . . ?
C48 C47 C42 114.5(2) . . ?
C48 C47 C46 125.1(3) . . ?
C42 C47 C46 120.4(2) . . ?
C47 C48 C49 127.8(2) . . ?
C47 C48 P2 109.9(2) . . ?
C49 C48 P2 122.3(2) . . ?
C54 C49 C50 118.6(3) . . ?
C54 C49 C48 120.5(2) . . ?
C50 C49 C48 120.9(2) . . ?
C51 C50 C49 120.2(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 119.8(3) . . ?
C54 C53 C52 119.9(3) . . ?
C53 C54 C49 120.8(3) . . ?
N2 C55 C56 122.5(3) . . ?
N2 C55 C41 115.1(2) . . ?
C56 C55 C41 122.1(2) . . ?
C65 C56 C57 120.6(2) . . ?
C65 C56 C55 119.4(2) . . ?
C57 C56 C55 119.9(3) . . ?
C58 C57 C56 120.5(3) . . ?
C57 C58 C59 120.8(3) . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 C64 119.5(3) . . ?
C58 C59 C64 119.9(3) . . ?
C61 C60 C59 121.3(3) . . ?
C60 C61 C62 119.3(3) . . ?
C63 C62 C61 120.7(3) . . ?
C62 C63 C64 121.7(3) . . ?
C63 C64 C59 117.0(3) . . ?
C63 C64 C65 124.1(3) . . ?
C59 C64 C65 118.5(3) . . ?
C56 C65 C66 117.3(2) . . ?
C56 C65 C64 118.5(3) . . ?
C66 C65 C64 124.2(3) . . ?
C67 C66 C71 116.9(3) . . ?
C67 C66 C65 125.4(3) . . ?
C71 C66 C65 117.7(3) . . ?
C68 C67 C66 121.8(3) . . ?
C67 C68 C69 120.2(3) . . ?
C70 C69 C68 120.0(3) . . ?
C69 C70 C71 120.7(3) . . ?
N2 C71 C70 117.8(3) . . ?
N2 C71 C66 122.3(3) . . ?
C70 C71 C66 119.8(3) . . ?
C73 C72 C77 119.3(3) . . ?
C73 C72 P2 120.0(2) . . ?
C77 C72 P2 120.7(2) . . ?
C74 C73 C72 120.2(3) . . ?
C75 C74 C73 120.0(3) . . ?
C74 C75 C76 120.2(3) . . ?
C75 C76 C77 120.4(3) . . ?
C76 C77 C72 120.0(3) . . ?
Cl1A C90A Cl2A 113.0(5) . . ?
Cl1B C90B Cl2B 112.6(10) . . ?
Cl3 Cu2 Cl4 176.3(8) . . ?
Cu2 Cl3 Cl4 2.2(4) . . ?
Cu2 Cl4 Cl3 1.5(3) . . ?
Cl6 Cu3 Cl5 176.32(7) . . ?
Cu3 Cl6 Cu3 59.61(7) 2 . ?
Cl10 C100 Cl11 99.8(4) . 2 ?
Cl10 C100 Cl11 99.8(4) . . ?
Cl11 C100 Cl11 160.4(7) 2 . ?
Cl12 C101 Cl13 119.5(10) . . ?
Cl14 C102 Cl15 109.1(6) . . ?
Cl17 C103 Cl16 106.4(15) . . ?
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 N2 2.090(2) . ?
Cu1 N1 2.105(2) . ?
Cu1 P1 2.2952(7) . ?
Cu1 P2 2.2979(7) . ?
P1 C1 1.801(3) . ?
P1 C8 1.809(3) . ?
P1 C32 1.829(3) . ?
P2 C48 1.806(3) . ?
P2 C41 1.808(3) . ?
P2 C72 1.824(3) . ?
N1 C15 1.324(3) . ?
N1 C31 1.384(3) . ?
N2 C55 1.332(4) . ?
N2 C71 1.386(4) . ?
C1 C2 1.359(4) . ?
C1 C15 1.466(4) . ?
C2 C7 1.468(4) . ?
C2 C3' 1.515(10) . ?
C2 C3 1.518(10) . ?
C3 C4 1.505(11) . ?
C4 C5 1.529(12) . ?
C5 C6 1.518(11) . ?
C6 C7 1.525(9) . ?
C7 C8 1.359(4) . ?
C7 C6' 1.526(9) . ?
C3' C4' 1.522(13) . ?
C4' C5' 1.522(12) . ?
C5' C6' 1.521(12) . ?
C8 C9 1.475(4) . ?
C9 C14 1.400(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.384(5) . ?
C12 C13 1.389(4) . ?
C13 C14 1.386(4) . ?
C15 C16 1.438(4) . ?
C16 C25 1.410(4) . ?
C16 C17 1.433(4) . ?
C17 C18 1.349(4) . ?
C18 C19 1.418(4) . ?
C19 C20 1.421(4) . ?
C19 C24 1.427(4) . ?
C20 C21 1.366(5) . ?
C21 C22 1.389(5) . ?
C22 C23 1.367(4) . ?
C23 C24 1.419(4) . ?
C24 C25 1.452(4) . ?
C25 C26 1.443(4) . ?
C26 C27 1.418(4) . ?
C26 C31 1.431(4) . ?
C27 C28 1.366(4) . ?
C28 C29 1.402(4) . ?
C29 C30 1.370(4) . ?
C30 C31 1.404(4) . ?
C32 C37 1.390(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.387(5) . ?
C35 C36 1.374(5) . ?
C36 C37 1.398(4) . ?
C41 C42 1.360(4) . ?
C41 C55 1.469(4) . ?
C42 C47 1.476(4) . ?
C42 C43 1.513(4) . ?
C43 C44 1.525(5) . ?
C44 C45 1.506(6) . ?
C45 C46 1.526(4) . ?
C46 C47 1.512(4) . ?
C47 C48 1.356(4) . ?
C48 C49 1.471(4) . ?
C49 C54 1.399(4) . ?
C49 C50 1.405(4) . ?
C50 C51 1.383(4) . ?
C51 C52 1.382(5) . ?
C52 C53 1.396(4) . ?
C53 C54 1.385(4) . ?
C55 C56 1.445(4) . ?
C56 C65 1.405(4) . ?
C56 C57 1.431(4) . ?
C57 C58 1.355(4) . ?
C58 C59 1.425(4) . ?
C59 C60 1.420(4) . ?
C59 C64 1.425(4) . ?
C60 C61 1.365(5) . ?
C61 C62 1.404(5) . ?
C62 C63 1.372(4) . ?
C63 C64 1.416(4) . ?
C64 C65 1.454(4) . ?
C65 C66 1.450(4) . ?
C66 C67 1.415(4) . ?
C66 C71 1.426(4) . ?
C67 C68 1.364(5) . ?
C68 C69 1.404(5) . ?
C69 C70 1.362(5) . ?
C70 C71 1.409(4) . ?
C72 C73 1.396(4) . ?
C72 C77 1.400(4) . ?
C73 C74 1.393(4) . ?
C74 C75 1.384(5) . ?
C75 C76 1.385(5) . ?
C76 C77 1.386(4) . ?
C90A Cl1A 1.735(8) . ?
C90A Cl2A 1.744(8) . ?
C90B Cl1B 1.751(12) . ?
C90B Cl2B 1.776(13) . ?
Cu2 Cl3 0.694(5) . ?
Cu2 Cl4 1.027(11) . ?
Cl3 Cl4 1.720(12) . ?
Cu3 Cl6 2.0476(16) . ?
Cu3 Cl5 2.048(2) . ?
Cl6 Cu3 2.0476(16) 2 ?
C100 Cl10 1.694(9) . ?
C100 Cl11 1.933(4) 2 ?
C100 Cl11 1.933(4) . ?
C101 Cl12 1.808(13) . ?
C101 Cl13 1.810(14) . ?
C102 Cl14 1.783(10) . ?
C102 Cl15 1.811(9) . ?
C103 Cl17 1.814(16) . ?
C103 Cl16 1.833(17) . ?
