#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316023.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_4316023
loop_
_publ_author_name
'Jeroen Wassenaar'
'Maxime A. Siegler'
'Anthony L. Spek'
'Bas de Bruin'
'Joost N. H. Reek'
'Jarl Ivar van der Vlugt'
_publ_section_title
;
 Versatile New C3-Symmetric Tripodal Tetraphosphine Ligands; Structural
 Flexibility to Stabilize CuI and RhI Species and Tune Their Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6495
_journal_page_last               6508
_journal_paper_doi               10.1021/ic100221w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(C45 H63 Cl Cu N3 P4), C6 H14'
_chemical_formula_sum            'C96 H140 Cl2 Cu2 N6 P8'
_chemical_formula_weight         1823.88
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.014(2)
_cell_angle_beta                 99.822(2)
_cell_angle_gamma                105.092(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1136(12)
_cell_length_b                   19.6200(11)
_cell_length_c                   19.9505(15)
_cell_measurement_reflns_used    65712
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.65
_cell_volume                     4731.4(6)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF08 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            116412
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         21715
_refine_ls_number_restraints     269
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0311
_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)+(0.0290P)²+4.4713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                17779
_reflns_number_total             21715
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100221w_si_002_4.cif
_cod_data_source_block           5
_cod_database_code               4316023
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 0.520267(17) 0.329639(11) 0.142890(11) 0.01315(5) Uani 1 1 d . . .
Cl1 Cl 0.46041(4) 0.27972(3) 0.02562(2) 0.02351(10) Uani 1 1 d . . .
P1A P 0.56143(4) 0.45167(2) 0.15633(2) 0.01202(9) Uani 1 1 d . . .
P2A P 0.60511(4) 0.26608(2) 0.20404(2) 0.01310(9) Uani 1 1 d . . .
P3A P 0.24216(4) 0.21003(2) 0.14981(2) 0.01703(9) Uani 1 1 d . . .
P4A P 0.43408(3) 0.34504(2) 0.23330(2) 0.01040(8) Uani 1 1 d . . .
C1A C 0.56519(13) 0.48357(9) 0.24861(9) 0.0117(3) Uani 1 1 d . . .
C2A C 0.62775(14) 0.54558(9) 0.29815(9) 0.0135(3) Uani 1 1 d . . .
C3A C 0.62558(13) 0.53099(9) 0.36588(9) 0.0124(3) Uani 1 1 d . . .
C4A C 0.68130(14) 0.57279(10) 0.43389(9) 0.0161(3) Uani 1 1 d . . .
H4A H 0.7274 0.6210 0.4411 0.019 Uiso 1 1 calc R . .
C5A C 0.66819(15) 0.54277(10) 0.49005(9) 0.0187(4) Uani 1 1 d . . .
H5A H 0.7063 0.5701 0.5363 0.022 Uiso 1 1 calc R . .
C6A C 0.59880(15) 0.47217(10) 0.47904(9) 0.0182(4) Uani 1 1 d . . .
H6A H 0.5901 0.4526 0.5185 0.022 Uiso 1 1 calc R . .
C7A C 0.54234(14) 0.42989(10) 0.41276(9) 0.0158(3) Uani 1 1 d . . .
H7A H 0.4950 0.3822 0.4063 0.019 Uiso 1 1 calc R . .
C8A C 0.55723(13) 0.45963(9) 0.35569(9) 0.0119(3) Uani 1 1 d . . .
C9A C 0.69175(15) 0.61671(10) 0.28784(10) 0.0183(4) Uani 1 1 d . . .
H9A1 H 0.7651 0.6152 0.2851 0.028 Uiso 1 1 calc R . .
H9A2 H 0.6963 0.6564 0.3275 0.028 Uiso 1 1 calc R . .
H9A3 H 0.6557 0.6249 0.2442 0.028 Uiso 1 1 calc R . .
C10A C 0.45787(14) 0.48259(10) 0.10559(9) 0.0160(3) Uani 1 1 d . . .
H10A H 0.4534 0.4627 0.0548 0.019 Uiso 1 1 calc R . .
C11A C 0.48462(16) 0.56499(10) 0.11766(10) 0.0209(4) Uani 1 1 d . . .
H11A H 0.4260 0.5767 0.0891 0.031 Uiso 1 1 calc R . .
H11B H 0.5528 0.5844 0.1042 0.031 Uiso 1 1 calc R . .
H11C H 0.4922 0.5869 0.1674 0.031 Uiso 1 1 calc R . .
C12A C 0.34633(16) 0.44968(12) 0.11873(11) 0.0266(4) Uani 1 1 d . . .
H12A H 0.3464 0.4693 0.1677 0.040 Uiso 1 1 calc R . .
H12B H 0.3298 0.3966 0.1092 0.040 Uiso 1 1 calc R . .
H12C H 0.2912 0.4620 0.0876 0.040 Uiso 1 1 calc R . .
C13A C 0.69124(14) 0.50190(10) 0.13995(9) 0.0166(3) Uani 1 1 d . . .
H13A H 0.7034 0.5556 0.1550 0.020 Uiso 1 1 calc R . .
C14A C 0.78557(15) 0.48186(12) 0.17906(11) 0.0242(4) Uani 1 1 d . . .
H14A H 0.7720 0.4290 0.1649 0.036 Uiso 1 1 calc R . .
H14B H 0.7921 0.4969 0.2297 0.036 Uiso 1 1 calc R . .
H14C H 0.8531 0.5068 0.1677 0.036 Uiso 1 1 calc R . .
C15A C 0.67985(17) 0.47858(11) 0.06045(10) 0.0239(4) Uani 1 1 d . . .
H15A H 0.7512 0.4946 0.0498 0.036 Uiso 1 1 calc R . .
H15B H 0.6305 0.5008 0.0364 0.036 Uiso 1 1 calc R . .
H15C H 0.6505 0.4254 0.0444 0.036 Uiso 1 1 calc R . .
C16A C 0.52155(14) 0.24017(9) 0.26466(9) 0.0134(3) Uani 1 1 d . . .
C17A C 0.50218(14) 0.18350(9) 0.29628(9) 0.0141(3) Uani 1 1 d . . .
C18A C 0.42437(14) 0.19309(9) 0.33725(9) 0.0136(3) Uani 1 1 d . . .
C19A C 0.37488(15) 0.15068(10) 0.37899(9) 0.0169(4) Uani 1 1 d . . .
H19A H 0.3915 0.1074 0.3841 0.020 Uiso 1 1 calc R . .
C20A C 0.30152(15) 0.17356(10) 0.41239(9) 0.0190(4) Uani 1 1 d . . .
H20A H 0.2666 0.1454 0.4405 0.023 Uiso 1 1 calc R . .
C21A C 0.27781(15) 0.23781(10) 0.40543(10) 0.0201(4) Uani 1 1 d . . .
H21A H 0.2277 0.2527 0.4296 0.024 Uiso 1 1 calc R . .
C22A C 0.32527(14) 0.28025(10) 0.36436(9) 0.0162(3) Uani 1 1 d . . .
H22A H 0.3087 0.3238 0.3600 0.019 Uiso 1 1 calc R . .
C23A C 0.39842(14) 0.25675(9) 0.32954(9) 0.0132(3) Uani 1 1 d . . .
C24A C 0.54712(16) 0.12038(10) 0.29294(10) 0.0213(4) Uani 1 1 d . . .
H24A H 0.5923 0.1207 0.2585 0.032 Uiso 1 1 calc R . .
H24B H 0.4872 0.0747 0.2789 0.032 Uiso 1 1 calc R . .
H24C H 0.5913 0.1244 0.3392 0.032 Uiso 1 1 calc R . .
C25A C 0.74400(14) 0.30877(10) 0.26199(9) 0.0165(3) Uani 1 1 d . . .
H25A H 0.7941 0.3247 0.2315 0.020 Uiso 1 1 calc R . .
C26A C 0.78818(15) 0.25802(11) 0.29996(10) 0.0216(4) Uani 1 1 d . . .
H26A H 0.8611 0.2846 0.3292 0.032 Uiso 1 1 calc R . .
H26B H 0.7917 0.2164 0.2653 0.032 Uiso 1 1 calc R . .
H26C H 0.7401 0.2405 0.3297 0.032 Uiso 1 1 calc R . .
C27A C 0.74711(15) 0.37698(10) 0.31502(10) 0.0204(4) Uani 1 1 d . . .
H27A H 0.7023 0.3631 0.3477 0.031 Uiso 1 1 calc R . .
H27B H 0.7189 0.4092 0.2902 0.031 Uiso 1 1 calc R . .
H27C H 0.8222 0.4025 0.3412 0.031 Uiso 1 1 calc R . .
C28A C 0.61159(16) 0.18119(10) 0.14828(10) 0.0196(4) Uani 1 1 d . . .
H28A H 0.6491 0.1555 0.1784 0.024 Uiso 1 1 calc R . .
C29A C 0.49781(17) 0.13080(11) 0.11048(11) 0.0264(4) Uani 1 1 d . . .
H29A H 0.4595 0.1565 0.0825 0.040 Uiso 1 1 calc R . .
H29B H 0.4575 0.1163 0.1451 0.040 Uiso 1 1 calc R . .
H29C H 0.5034 0.0874 0.0795 0.040 Uiso 1 1 calc R . .
C30A C 0.67888(18) 0.20281(12) 0.09557(11) 0.0276(4) Uani 1 1 d . . .
H30A H 0.6829 0.1588 0.0646 0.041 Uiso 1 1 calc R . .
H30B H 0.7523 0.2333 0.1210 0.041 Uiso 1 1 calc R . .
H30C H 0.6444 0.2301 0.0674 0.041 Uiso 1 1 calc R . .
C31A C 0.21535(14) 0.28365(9) 0.20933(9) 0.0156(3) Uani 1 1 d . . .
C32A C 0.12520(15) 0.29431(10) 0.22981(10) 0.0196(4) Uani 1 1 d . . .
C33A C 0.15621(14) 0.36582(10) 0.27518(10) 0.0171(4) Uani 1 1 d . . .
C34A C 0.09569(15) 0.40373(10) 0.30998(10) 0.0197(4) Uani 1 1 d . . .
H34A H 0.0214 0.3806 0.3077 0.024 Uiso 1 1 calc R . .
C35A C 0.14515(15) 0.47487(10) 0.34753(10) 0.0196(4) Uani 1 1 d . . .
H35A H 0.1054 0.5009 0.3721 0.023 Uiso 1 1 calc R . .
C36A C 0.25388(15) 0.50885(10) 0.34952(9) 0.0178(4) Uani 1 1 d . . .
H36A H 0.2859 0.5585 0.3743 0.021 Uiso 1 1 calc R . .
C37A C 0.31668(14) 0.47260(9) 0.31658(9) 0.0148(3) Uani 1 1 d . . .
H37A H 0.3904 0.4965 0.3183 0.018 Uiso 1 1 calc R . .
C38A C 0.26715(14) 0.39932(9) 0.28063(9) 0.0134(3) Uani 1 1 d . . .
C39A C 0.01045(16) 0.24536(11) 0.21017(13) 0.0308(5) Uani 1 1 d . . .
H39A H 0.0038 0.2019 0.1740 0.046 Uiso 1 1 calc R . .
H39B H -0.0382 0.2714 0.1920 0.046 Uiso 1 1 calc R . .
H39C H -0.0093 0.2308 0.2517 0.046 Uiso 1 1 calc R . .
C40A C 0.18977(17) 0.22737(11) 0.06328(10) 0.0254(4) Uani 1 1 d . . .
H40A H 0.2457 0.2712 0.0594 0.031 Uiso 1 1 calc R . .
C41A C 0.08332(19) 0.24594(14) 0.05418(13) 0.0387(6) Uani 1 1 d . . .
H41A H 0.0655 0.2556 0.0079 0.058 Uiso 1 1 calc R . .
H41B H 0.0907 0.2893 0.0907 0.058 Uiso 1 1 calc R . .
H41C H 0.0252 0.2049 0.0581 0.058 Uiso 1 1 calc R . .
C42A C 0.1852(2) 0.16540(13) 0.00222(12) 0.0410(6) Uani 1 1 d . . .
H42A H 0.1250 0.1224 -0.0003 0.061 Uiso 1 1 calc R . .
H42B H 0.2537 0.1535 0.0096 0.061 Uiso 1 1 calc R . .
H42C H 0.1740 0.1806 -0.0418 0.061 Uiso 1 1 calc R . .
C43A C 0.14248(16) 0.12434(10) 0.15439(10) 0.0228(4) Uani 1 1 d . . .
H43A H 0.0679 0.1213 0.1295 0.027 Uiso 1 1 calc R . .
C44A C 0.14340(18) 0.12019(11) 0.23010(11) 0.0279(4) Uani 1 1 d . . .
H44A H 0.0944 0.0731 0.2304 0.042 Uiso 1 1 calc R . .
H44B H 0.1191 0.1596 0.2536 0.042 Uiso 1 1 calc R . .
H44C H 0.2173 0.1252 0.2549 0.042 Uiso 1 1 calc R . .
C45A C 0.1753(2) 0.05940(12) 0.11832(14) 0.0414(6) Uani 1 1 d . . .
H45A H 0.2465 0.0609 0.1445 0.062 Uiso 1 1 calc R . .
H45B H 0.1790 0.0622 0.0702 0.062 Uiso 1 1 calc R . .
H45C H 0.1213 0.0138 0.1172 0.062 Uiso 1 1 calc R . .
N1A N 0.51721(11) 0.42967(7) 0.28324(7) 0.0113(3) Uani 1 1 d . . .
N2A N 0.45882(11) 0.28728(7) 0.28509(7) 0.0119(3) Uani 1 1 d . . .
N3A N 0.30579(11) 0.34769(8) 0.24201(7) 0.0125(3) Uani 1 1 d . . .
Cu2 Cu 0.315015(17) 0.842434(11) 0.296962(11) 0.01495(5) Uani 1 1 d . . .
Cl2 Cl 0.34514(4) 0.96332(2) 0.33565(3) 0.02807(11) Uani 1 1 d . . .
P1B P 0.38878(4) 0.78895(2) 0.37377(2) 0.01392(9) Uani 1 1 d . . .
P2B P 0.29102(4) 0.82016(3) 0.17896(2) 0.01600(9) Uani 1 1 d . . .
P3B P 0.07306(4) 0.83520(3) 0.39357(3) 0.02148(10) Uani 1 1 d D . .
P4B P 0.15696(3) 0.74868(2) 0.27754(2) 0.01185(9) Uani 1 1 d . . .
C1B C 0.27425(14) 0.72741(9) 0.39394(9) 0.0136(3) Uani 1 1 d . . .
C2B C 0.25982(15) 0.69974(9) 0.45085(9) 0.0155(3) Uani 1 1 d . . .
C3B C 0.14860(14) 0.65567(9) 0.43598(9) 0.0149(3) Uani 1 1 d . . .
C4B C 0.08999(16) 0.61644(10) 0.47599(10) 0.0191(4) Uani 1 1 d . . .
H4B H 0.1242 0.6159 0.5218 0.023 Uiso 1 1 calc R . .
C5B C -0.01831(16) 0.57860(10) 0.44778(10) 0.0210(4) Uani 1 1 d . . .
H5B H -0.0594 0.5521 0.4745 0.025 Uiso 1 1 calc R . .
C6B C -0.06819(15) 0.57892(10) 0.37986(10) 0.0198(4) Uani 1 1 d . . .
H6B H -0.1427 0.5521 0.3613 0.024 Uiso 1 1 calc R . .
C7B C -0.01193(14) 0.61732(10) 0.33899(10) 0.0167(3) Uani 1 1 d . . .
H7B H -0.0463 0.6168 0.2929 0.020 Uiso 1 1 calc R . .
C8B C 0.09722(14) 0.65681(9) 0.36829(9) 0.0134(3) Uani 1 1 d . . .
C9B C 0.33812(16) 0.71129(11) 0.51925(9) 0.0224(4) Uani 1 1 d . . .
H9B1 H 0.4122 0.7333 0.5151 0.034 Uiso 1 1 calc R . .
H9B2 H 0.3325 0.6643 0.5309 0.034 Uiso 1 1 calc R . .
H9B3 H 0.3208 0.7438 0.5564 0.034 Uiso 1 1 calc R . .
C10B C 0.47066(16) 0.85185(10) 0.45803(10) 0.0217(4) Uani 1 1 d . . .
H10B H 0.4967 0.8229 0.4897 0.026 Uiso 1 1 calc R . .
C11B C 0.40382(18) 0.89422(11) 0.49377(11) 0.0276(4) Uani 1 1 d . . .
H11D H 0.4501 0.9288 0.5372 0.041 Uiso 1 1 calc R . .
H11E H 0.3435 0.8602 0.5048 0.041 Uiso 1 1 calc R . .
H11F H 0.3750 0.9209 0.4622 0.041 Uiso 1 1 calc R . .
C12B C 0.56912(17) 0.90327(11) 0.44310(12) 0.0322(5) Uani 1 1 d . . .
H12D H 0.5444 0.9295 0.4097 0.048 Uiso 1 1 calc R . .
H12E H 0.6131 0.8750 0.4231 0.048 Uiso 1 1 calc R . .
H12F H 0.6130 0.9383 0.4869 0.048 Uiso 1 1 calc R . .
C13B C 0.47172(15) 0.72915(10) 0.34776(10) 0.0193(4) Uani 1 1 d . . .
H13B H 0.5341 0.7594 0.3332 0.023 Uiso 1 1 calc R . .
C14B C 0.40558(16) 0.66772(11) 0.28362(10) 0.0226(4) Uani 1 1 d . . .
H14D H 0.4506 0.6375 0.2691 0.034 Uiso 1 1 calc R . .
H14E H 0.3816 0.6885 0.2451 0.034 Uiso 1 1 calc R . .
H14F H 0.3421 0.6377 0.2954 0.034 Uiso 1 1 calc R . .
C15B C 0.51953(17) 0.69818(12) 0.40607(11) 0.0280(4) Uani 1 1 d . . .
H15D H 0.4605 0.6682 0.4219 0.042 Uiso 1 1 calc R . .
H15E H 0.5658 0.7383 0.4456 0.042 Uiso 1 1 calc R . .
H15F H 0.5629 0.6682 0.3882 0.042 Uiso 1 1 calc R . .
C16B C 0.20890(14) 0.72472(10) 0.15040(9) 0.0152(3) Uani 1 1 d . . .
C17B C 0.19552(15) 0.67104(10) 0.09197(9) 0.0182(4) Uani 1 1 d . . .
C18B C 0.15015(14) 0.60233(10) 0.10732(9) 0.0168(4) Uani 1 1 d . . .
C19B C 0.11901(15) 0.53041(10) 0.06655(10) 0.0196(4) Uani 1 1 d . . .
H19B H 0.1258 0.5205 0.0193 0.024 Uiso 1 1 calc R . .
C20B C 0.07833(15) 0.47435(10) 0.09637(10) 0.0207(4) Uani 1 1 d . . .
H20B H 0.0557 0.4254 0.0692 0.025 Uiso 1 1 calc R . .
C21B C 0.07017(15) 0.48890(10) 0.16619(10) 0.0192(4) Uani 1 1 d . . .
H21B H 0.0446 0.4493 0.1861 0.023 Uiso 1 1 calc R . .
C22B C 0.09831(14) 0.55945(10) 0.20725(9) 0.0163(3) Uani 1 1 d . . .
H22B H 0.0915 0.5687 0.2545 0.020 Uiso 1 1 calc R . .
C23B C 0.13699(14) 0.61638(9) 0.17680(9) 0.0140(3) Uani 1 1 d . . .
C24B C 0.22423(18) 0.67736(11) 0.02316(10) 0.0255(4) Uani 1 1 d . . .
H24D H 0.2171 0.7232 0.0133 0.038 Uiso 1 1 calc R . .
H24E H 0.1751 0.6363 -0.0144 0.038 Uiso 1 1 calc R . .
H24F H 0.2992 0.6767 0.0257 0.038 Uiso 1 1 calc R . .
C25B C 0.21078(16) 0.87512(10) 0.14198(10) 0.0207(4) Uani 1 1 d . . .
H25B H 0.2547 0.9274 0.1619 0.025 Uiso 1 1 calc R . .
C26B C 0.1879(2) 0.86234(13) 0.06236(11) 0.0342(5) Uani 1 1 d . . .
H26D H 0.1447 0.8115 0.0405 0.051 Uiso 1 1 calc R . .
H26E H 0.2568 0.8725 0.0476 0.051 Uiso 1 1 calc R . .
H26F H 0.1477 0.8947 0.0477 0.051 Uiso 1 1 calc R . .
C27B C 0.10551(17) 0.86520(12) 0.16703(12) 0.0304(5) Uani 1 1 d . . .
H27D H 0.0683 0.8987 0.1516 0.046 Uiso 1 1 calc R . .
H27E H 0.1221 0.8756 0.2184 0.046 Uiso 1 1 calc R . .
H27F H 0.0585 0.8149 0.1472 0.046 Uiso 1 1 calc R . .
C28B C 0.40379(16) 0.82775(11) 0.13339(11) 0.0246(4) Uani 1 1 d . . .
H28B H 0.3730 0.8105 0.0815 0.030 Uiso 1 1 calc R . .
C29B C 0.4701(2) 0.90855(13) 0.15162(14) 0.0410(6) Uani 1 1 d . . .
H29D H 0.4919 0.9274 0.2027 0.061 Uiso 1 1 calc R . .
H29E H 0.4259 0.9360 0.1312 0.061 Uiso 1 1 calc R . .
H29F H 0.5351 0.9137 0.1325 0.061 Uiso 1 1 calc R . .
C30B C 0.47535(18) 0.78213(14) 0.15578(12) 0.0338(5) Uani 1 1 d . . .
H30D H 0.5335 0.7865 0.1304 0.051 Uiso 1 1 calc R . .
H30E H 0.4313 0.7310 0.1450 0.051 Uiso 1 1 calc R . .
H30F H 0.5071 0.7996 0.2064 0.051 Uiso 1 1 calc R . .
C31B C -0.02131(15) 0.78409(10) 0.30932(11) 0.0203(4) Uani 1 1 d . A .
C32B C -0.12285(16) 0.78295(11) 0.27653(12) 0.0274(5) Uani 1 1 d . . .
C33B C -0.14936(15) 0.73828(10) 0.20708(12) 0.0239(4) Uani 1 1 d . A .
C34B C -0.23990(16) 0.72222(12) 0.15076(14) 0.0329(5) Uani 1 1 d . . .
H34B H -0.2987 0.7407 0.1571 0.039 Uiso 1 1 calc R A .
C35B C -0.24298(17) 0.68001(12) 0.08690(12) 0.0318(5) Uani 1 1 d . A .
H35B H -0.3035 0.6694 0.0487 0.038 Uiso 1 1 calc R . .
C36B C -0.15689(16) 0.65269(12) 0.07830(11) 0.0280(5) Uani 1 1 d . . .
H36B H -0.1599 0.6234 0.0338 0.034 Uiso 1 1 calc R A .
C37B C -0.06660(15) 0.66683(11) 0.13283(10) 0.0222(4) Uani 1 1 d . A .
H37B H -0.0091 0.6472 0.1260 0.027 Uiso 1 1 calc R . .
C38B C -0.06255(14) 0.71050(10) 0.19775(10) 0.0183(4) Uani 1 1 d . . .
C39B C -0.19828(19) 0.82223(13) 0.30259(17) 0.0465(7) Uani 1 1 d . A .
H39D H -0.1640 0.8524 0.3504 0.070 Uiso 1 1 calc R . .
H39E H -0.2662 0.7866 0.3028 0.070 Uiso 1 1 calc R . .
H39F H -0.2138 0.8533 0.2716 0.070 Uiso 1 1 calc R . .
C40B C 0.05126(18) 0.92685(11) 0.40796(12) 0.0281(4) Uani 1 1 d . A .
H40B H -0.0224 0.9223 0.4174 0.034 Uiso 1 1 calc R . .
C41B C 0.0599(2) 0.95866(12) 0.34439(13) 0.0366(5) Uani 1 1 d . . .
H41D H 0.0513 1.0075 0.3545 0.055 Uiso 1 1 calc R A .
H41E H 0.0027 0.9272 0.3038 0.055 Uiso 1 1 calc R . .
H41F H 0.1311 0.9618 0.3340 0.055 Uiso 1 1 calc R . .
C42B C 0.1372(2) 0.97751(13) 0.47198(14) 0.0450(6) Uani 1 1 d . . .
H42D H 0.2097 0.9792 0.4644 0.067 Uiso 1 1 calc R A .
H42E H 0.1277 0.9592 0.5136 0.067 Uiso 1 1 calc R . .
H42F H 0.1295 1.0266 0.4790 0.067 Uiso 1 1 calc R . .
C43B C 0.0052(7) 0.7878(4) 0.4543(4) 0.0320(15) Uani 0.74(3) 1 d PDU A 1
H43B H -0.0001 0.7353 0.4375 0.038 Uiso 0.74(3) 1 calc PR A 1
C44B C 0.0797(9) 0.8132(7) 0.5284(5) 0.0523(17) Uani 0.74(3) 1 d PDU A 1
H44D H 0.0803 0.8626 0.5503 0.078 Uiso 0.74(3) 1 calc PR A 1
H44E H 0.1535 0.8134 0.5253 0.078 Uiso 0.74(3) 1 calc PR A 1
H44F H 0.0526 0.7800 0.5568 0.078 Uiso 0.74(3) 1 calc PR A 1
C45B C -0.1103(7) 0.7887(4) 0.4559(5) 0.0465(16) Uani 0.74(3) 1 d PDU A 1
H45D H -0.1373 0.7604 0.4881 0.070 Uiso 0.74(3) 1 calc PR A 1
H45E H -0.1573 0.7672 0.4086 0.070 Uiso 0.74(3) 1 calc PR A 1
H45F H -0.1106 0.8391 0.4718 0.070 Uiso 0.74(3) 1 calc PR A 1
C43' C 0.0216(18) 0.7979(16) 0.4665(12) 0.039(4) Uani 0.26(3) 1 d PDU A 2
H43' H 0.0028 0.7439 0.4484 0.047 Uiso 0.26(3) 1 calc PR A 2
C44' C 0.113(2) 0.815(2) 0.5326(15) 0.0523(17) Uani 0.26(3) 1 d PDU A 2
H44G H 0.1383 0.8681 0.5533 0.078 Uiso 0.26(3) 1 calc PR A 2
H44H H 0.1732 0.7992 0.5199 0.078 Uiso 0.26(3) 1 calc PR A 2
H44I H 0.0851 0.7902 0.5667 0.078 Uiso 0.26(3) 1 calc PR A 2
C45' C -0.0818(18) 0.8085(15) 0.4833(15) 0.051(4) Uani 0.26(3) 1 d PDU A 2
H45G H -0.0984 0.7854 0.5212 0.077 Uiso 0.26(3) 1 calc PR A 2
H45H H -0.1416 0.7863 0.4415 0.077 Uiso 0.26(3) 1 calc PR A 2
H45I H -0.0728 0.8607 0.4982 0.077 Uiso 0.26(3) 1 calc PR A 2
N1B N 0.17405(11) 0.70102(8) 0.34132(7) 0.0122(3) Uani 1 1 d . . .
N2B N 0.16942(11) 0.69218(8) 0.20361(7) 0.0129(3) Uani 1 1 d . . .
N3B N 0.01761(12) 0.73767(8) 0.26149(8) 0.0156(3) Uani 1 1 d . A .
C1S C 0.7388(11) 1.0111(9) 0.3194(6) 0.101(3) Uani 0.601(6) 1 d PDU B 1
H1S1 H 0.7578 1.0634 0.3409 0.151 Uiso 0.601(6) 1 calc PR B 1
H1S2 H 0.7629 0.9865 0.3546 0.151 Uiso 0.601(6) 1 calc PR B 1
H1S3 H 0.6599 0.9910 0.3016 0.151 Uiso 0.601(6) 1 calc PR B 1
C2S C 0.7933(7) 0.9997(5) 0.2602(5) 0.104(2) Uani 0.601(6) 1 d PDU B 1
H2S1 H 0.8724 1.0137 0.2805 0.125 Uiso 0.601(6) 1 calc PR B 1
H2S2 H 0.7691 0.9469 0.2377 0.125 Uiso 0.601(6) 1 calc PR B 1
C3S C 0.7778(7) 1.0360(4) 0.2079(4) 0.0712(16) Uani 0.601(6) 1 d PDU B 1
H3S1 H 0.8148 1.0890 0.2262 0.085 Uiso 0.601(6) 1 calc PR B 1
H3S2 H 0.6994 1.0283 0.1899 0.085 Uiso 0.601(6) 1 calc PR B 1
C4S C 0.8277(5) 1.0034(4) 0.1481(4) 0.0737(15) Uani 0.601(6) 1 d PDU B 1
H4S1 H 0.9070 1.0143 0.1655 0.088 Uiso 0.601(6) 1 calc PR B 1
H4S2 H 0.7950 0.9498 0.1330 0.088 Uiso 0.601(6) 1 calc PR B 1
C5S C 0.8050(5) 1.0370(3) 0.0857(4) 0.0509(15) Uani 0.601(6) 1 d PDU B 1
H5S1 H 0.8176 1.0899 0.1032 0.061 Uiso 0.601(6) 1 calc PR B 1
H5S2 H 0.8554 1.0304 0.0551 0.061 Uiso 0.601(6) 1 calc PR B 1
C6S C 0.6900(6) 1.0017(5) 0.0442(4) 0.0607(19) Uani 0.601(6) 1 d PDU B 1
H6S1 H 0.6750 0.9487 0.0319 0.091 Uiso 0.601(6) 1 calc PR B 1
H6S2 H 0.6796 1.0188 0.0012 0.091 Uiso 0.601(6) 1 calc PR B 1
H6S3 H 0.6404 1.0145 0.0724 0.091 Uiso 0.601(6) 1 calc PR B 1
C1' C 0.7110(14) 0.9997(10) 0.3274(10) 0.070(3) Uani 0.399(6) 1 d PDU B 2
H1'1 H 0.6374 1.0007 0.3089 0.105 Uiso 0.399(6) 1 calc PR B 2
H1'2 H 0.7305 1.0184 0.3786 0.105 Uiso 0.399(6) 1 calc PR B 2
H1'3 H 0.7138 0.9495 0.3156 0.105 Uiso 0.399(6) 1 calc PR B 2
C2' C 0.7932(8) 1.0484(5) 0.2942(5) 0.0701(19) Uani 0.399(6) 1 d PDU B 2
H2'1 H 0.7810 1.0967 0.2985 0.084 Uiso 0.399(6) 1 calc PR B 2
H2'2 H 0.8684 1.0560 0.3199 0.084 Uiso 0.399(6) 1 calc PR B 2
C3' C 0.7788(12) 1.0130(7) 0.2189(6) 0.078(2) Uani 0.399(6) 1 d PDU B 2
H3'1 H 0.8050 0.9698 0.2166 0.094 Uiso 0.399(6) 1 calc PR B 2
H3'2 H 0.7000 0.9951 0.1970 0.094 Uiso 0.399(6) 1 calc PR B 2
C4' C 0.8311(8) 1.0556(6) 0.1768(5) 0.082(2) Uani 0.399(6) 1 d PDU B 2
H4'1 H 0.9085 1.0776 0.2017 0.098 Uiso 0.399(6) 1 calc PR B 2
H4'2 H 0.7996 1.0962 0.1759 0.098 Uiso 0.399(6) 1 calc PR B 2
C5' C 0.8280(9) 1.0208(7) 0.1013(6) 0.073(3) Uani 0.399(6) 1 d PDU B 2
H5'1 H 0.8774 1.0555 0.0823 0.087 Uiso 0.399(6) 1 calc PR B 2
H5'2 H 0.8523 0.9769 0.0993 0.087 Uiso 0.399(6) 1 calc PR B 2
C6' C 0.7257(11) 1.0025(11) 0.0631(8) 0.083(3) Uani 0.399(6) 1 d PDU B 2
H6'1 H 0.6822 0.9575 0.0716 0.124 Uiso 0.399(6) 1 calc PR B 2
H6'2 H 0.7259 0.9948 0.0132 0.124 Uiso 0.399(6) 1 calc PR B 2
H6'3 H 0.6943 1.0418 0.0767 0.124 Uiso 0.399(6) 1 calc PR B 2
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'
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'
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'
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
P2A Cu1 P1A 129.123(19) . . ?
P2A Cu1 Cl1 115.360(19) . . ?
P1A Cu1 Cl1 105.780(18) . . ?
P2A Cu1 P4A 85.992(17) . . ?
P1A Cu1 P4A 86.652(17) . . ?
Cl1 Cu1 P4A 133.52(2) . . ?
C1A P1A C13A 107.88(8) . . ?
C1A P1A C10A 107.20(8) . . ?
C13A P1A C10A 104.50(8) . . ?
C1A P1A Cu1 101.99(5) . . ?
C13A P1A Cu1 119.21(6) . . ?
C10A P1A Cu1 115.36(6) . . ?
C16A P2A C28A 107.36(8) . . ?
C16A P2A C25A 103.36(8) . . ?
C28A P2A C25A 104.81(9) . . ?
C16A P2A Cu1 105.28(6) . . ?
C28A P2A Cu1 113.10(6) . . ?
C25A P2A Cu1 121.80(6) . . ?
C31A P3A C43A 105.13(8) . . ?
C31A P3A C40A 99.92(9) . . ?
C43A P3A C40A 105.75(9) . . ?
N2A P4A N1A 103.09(7) . . ?
N2A P4A N3A 101.79(7) . . ?
N1A P4A N3A 102.98(7) . . ?
N2A P4A Cu1 107.98(5) . . ?
N1A P4A Cu1 100.09(5) . . ?
N3A P4A Cu1 136.71(5) . . ?
C2A C1A N1A 109.14(14) . . ?
C2A C1A P1A 131.91(13) . . ?
N1A C1A P1A 116.74(12) . . ?
C1A C2A C3A 107.45(14) . . ?
C1A C2A C9A 128.91(15) . . ?
C3A C2A C9A 123.62(15) . . ?
C4A C3A C8A 120.17(15) . . ?
C4A C3A C2A 131.58(16) . . ?
C8A C3A C2A 108.16(15) . . ?
C5A C4A C3A 119.01(16) . . ?
C5A C4A H4A 120.5 . . ?
C3A C4A H4A 120.5 . . ?
C4A C5A C6A 120.04(17) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C7A C6A C5A 122.27(16) . . ?
C7A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C6A C7A C8A 117.77(16) . . ?
C6A C7A H7A 121.1 . . ?
C8A C7A H7A 121.1 . . ?
C7A C8A N1A 131.25(16) . . ?
C7A C8A C3A 120.72(15) . . ?
N1A C8A C3A 108.00(14) . . ?
C2A C9A H9A1 109.5 . . ?
C2A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C2A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A C12A 110.81(16) . . ?
C11A C10A P1A 114.66(13) . . ?
C12A C10A P1A 110.39(12) . . ?
C11A C10A H10A 106.8 . . ?
C12A C10A H10A 106.8 . . ?
P1A C10A H10A 106.8 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A C15A 110.13(16) . . ?
C14A C13A P1A 110.54(12) . . ?
C15A C13A P1A 105.90(13) . . ?
C14A C13A H13A 110.1 . . ?
C15A C13A H13A 110.1 . . ?
P1A C13A H13A 110.1 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A N2A 109.52(14) . . ?
C17A C16A P2A 134.37(13) . . ?
N2A C16A P2A 116.10(12) . . ?
C16A C17A C18A 107.08(15) . . ?
C16A C17A C24A 130.86(16) . . ?
C18A C17A C24A 122.05(15) . . ?
C19A C18A C23A 120.44(16) . . ?
C19A C18A C17A 131.21(16) . . ?
C23A C18A C17A 108.34(14) . . ?
C20A C19A C18A 118.29(16) . . ?
C20A C19A H19A 120.9 . . ?
C18A C19A H19A 120.9 . . ?
C19A C20A C21A 120.80(16) . . ?
C19A C20A H20A 119.6 . . ?
C21A C20A H20A 119.6 . . ?
C22A C21A C20A 121.87(17) . . ?
C22A C21A H21A 119.1 . . ?
C20A C21A H21A 119.1 . . ?
C21A C22A C23A 117.58(16) . . ?
C21A C22A H22A 121.2 . . ?
C23A C22A H22A 121.2 . . ?
C22A C23A N2A 131.01(16) . . ?
C22A C23A C18A 121.00(15) . . ?
N2A C23A C18A 107.98(14) . . ?
C17A C24A H24A 109.5 . . ?
C17A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C17A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C27A C25A C26A 110.07(15) . . ?
C27A C25A P2A 110.02(12) . . ?
C26A C25A P2A 114.71(13) . . ?
C27A C25A H25A 107.2 . . ?
C26A C25A H25A 107.2 . . ?
P2A C25A H25A 107.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A C30A 111.05(16) . . ?
C29A C28A P2A 110.98(13) . . ?
C30A C28A P2A 107.43(13) . . ?
C29A C28A H28A 109.1 . . ?
C30A C28A H28A 109.1 . . ?
P2A C28A H28A 109.1 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A N3A 108.61(15) . . ?
C32A C31A P3A 134.85(14) . . ?
N3A C31A P3A 116.50(12) . . ?
C31A C32A C33A 107.90(16) . . ?
C31A C32A C39A 130.17(17) . . ?
C33A C32A C39A 121.91(17) . . ?
C34A C33A C38A 120.34(17) . . ?
C34A C33A C32A 131.21(17) . . ?
C38A C33A C32A 108.42(15) . . ?
C35A C34A C33A 119.16(17) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 120.00(17) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 122.35(17) . . ?
C37A C36A H36A 118.8 . . ?
C35A C36A H36A 118.8 . . ?
C36A C37A C38A 117.46(16) . . ?
C36A C37A H37A 121.3 . . ?
C38A C37A H37A 121.3 . . ?
C37A C38A N3A 132.21(16) . . ?
C37A C38A C33A 120.53(16) . . ?
N3A C38A C33A 107.16(15) . . ?
C32A C39A H39A 109.5 . . ?
C32A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C32A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C41A C40A C42A 110.72(19) . . ?
C41A C40A P3A 116.78(15) . . ?
C42A C40A P3A 111.22(15) . . ?
C41A C40A H40A 105.8 . . ?
C42A C40A H40A 105.8 . . ?
P3A C40A H40A 105.8 . . ?
C40A C41A H41A 109.5 . . ?
C40A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40A C42A H42A 109.5 . . ?
C40A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C44A C43A C45A 107.79(17) . . ?
C44A C43A P3A 111.79(13) . . ?
C45A C43A P3A 108.06(14) . . ?
C44A C43A H43A 109.7 . . ?
C45A C43A H43A 109.7 . . ?
P3A C43A H43A 109.7 . . ?
C43A C44A H44A 109.5 . . ?
C43A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43A C45A H45A 109.5 . . ?
C43A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C8A N1A C1A 107.15(13) . . ?
C8A N1A P4A 133.38(11) . . ?
C1A N1A P4A 119.36(11) . . ?
C23A N2A C16A 107.06(13) . . ?
C23A N2A P4A 129.95(12) . . ?
C16A N2A P4A 118.56(11) . . ?
C38A N3A C31A 107.79(14) . . ?
C38A N3A P4A 133.69(12) . . ?
C31A N3A P4A 118.30(11) . . ?
P1B Cu2 Cl2 115.60(2) . . ?
P1B Cu2 P2B 130.66(2) . . ?
Cl2 Cu2 P2B 106.015(19) . . ?
P1B Cu2 P4B 86.721(18) . . ?
Cl2 Cu2 P4B 128.98(2) . . ?
P2B Cu2 P4B 87.042(17) . . ?
C1B P1B C10B 106.52(8) . . ?
C1B P1B C13B 103.31(8) . . ?
C10B P1B C13B 105.07(9) . . ?
C1B P1B Cu2 105.40(6) . . ?
C10B P1B Cu2 114.58(6) . . ?
C13B P1B Cu2 120.63(6) . . ?
C16B P2B C28B 105.86(9) . . ?
C16B P2B C25B 108.27(8) . . ?
C28B P2B C25B 104.63(9) . . ?
C16B P2B Cu2 102.17(6) . . ?
C28B P2B Cu2 123.74(7) . . ?
C25B P2B Cu2 111.33(6) . . ?
C31B P3B C43B 100.1(3) . . ?
C31B P3B C40B 103.77(9) . . ?
C43B P3B C40B 106.4(2) . . ?
C31B P3B C43' 109.0(9) . . ?
C40B P3B C43' 103.0(9) . . ?
N2B P4B N1B 102.96(7) . . ?
N2B P4B N3B 103.10(7) . . ?
N1B P4B N3B 102.24(7) . . ?
N2B P4B Cu2 99.28(5) . . ?
N1B P4B Cu2 107.60(5) . . ?
N3B P4B Cu2 137.24(5) . . ?
C2B C1B N1B 109.28(15) . . ?
C2B C1B P1B 133.95(14) . . ?
N1B C1B P1B 116.76(12) . . ?
C1B C2B C3B 107.46(15) . . ?
C1B C2B C9B 130.20(17) . . ?
C3B C2B C9B 122.32(16) . . ?
C4B C3B C8B 120.31(17) . . ?
C4B C3B C2B 131.58(17) . . ?
C8B C3B C2B 108.10(15) . . ?
C5B C4B C3B 118.83(17) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 120.43(17) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C7B C6B C5B 121.93(17) . . ?
C7B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
C6B C7B C8B 117.48(17) . . ?
C6B C7B H7B 121.3 . . ?
C8B C7B H7B 121.3 . . ?
C7B C8B N1B 131.04(16) . . ?
C7B C8B C3B 120.98(15) . . ?
N1B C8B C3B 107.98(15) . . ?
C2B C9B H9B1 109.5 . . ?
C2B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C2B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C11B C10B C12B 111.22(17) . . ?
C11B C10B P1B 111.18(13) . . ?
C12B C10B P1B 107.83(14) . . ?
C11B C10B H10B 108.9 . . ?
C12B C10B H10B 108.9 . . ?
P1B C10B H10B 108.9 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C15B 110.38(16) . . ?
C14B C13B P1B 109.90(12) . . ?
C15B C13B P1B 114.89(13) . . ?
C14B C13B H13B 107.1 . . ?
C15B C13B H13B 107.1 . . ?
P1B C13B H13B 107.1 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B N2B 109.14(15) . . ?
C17B C16B P2B 132.50(14) . . ?
N2B C16B P2B 116.49(12) . . ?
C16B C17B C18B 107.63(15) . . ?
C16B C17B C24B 129.24(17) . . ?
C18B C17B C24B 123.10(17) . . ?
C19B C18B C23B 120.07(16) . . ?
C19B C18B C17B 131.86(17) . . ?
C23B C18B C17B 108.06(15) . . ?
C20B C19B C18B 118.74(17) . . ?
C20B C19B H19B 120.6 . . ?
C18B C19B H19B 120.6 . . ?
C19B C20B C21B 120.57(17) . . ?
C19B C20B H20B 119.7 . . ?
C21B C20B H20B 119.7 . . ?
C22B C21B C20B 121.90(17) . . ?
C22B C21B H21B 119.1 . . ?
C20B C21B H21B 119.1 . . ?
C21B C22B C23B 117.72(16) . . ?
C21B C22B H22B 121.1 . . ?
C23B C22B H22B 121.1 . . ?
C22B C23B N2B 131.20(16) . . ?
C22B C23B C18B 120.91(16) . . ?
N2B C23B C18B 107.89(15) . . ?
C17B C24B H24D 109.5 . . ?
C17B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C17B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25B C27B 110.68(18) . . ?
C26B C25B P2B 115.13(14) . . ?
C27B C25B P2B 110.55(13) . . ?
C26B C25B H25B 106.7 . . ?
C27B C25B H25B 106.7 . . ?
P2B C25B H25B 106.7 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C30B C28B C29B 110.55(19) . . ?
C30B C28B P2B 111.18(13) . . ?
C29B C28B P2B 107.52(15) . . ?
C30B C28B H28B 109.2 . . ?
C29B C28B H28B 109.2 . . ?
P2B C28B H28B 109.2 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32B C31B N3B 108.43(17) . . ?
C32B C31B P3B 134.46(16) . . ?
N3B C31B P3B 116.89(13) . . ?
C31B C32B C33B 108.34(17) . . ?
C31B C32B C39B 130.0(2) . . ?
C33B C32B C39B 121.6(2) . . ?
C38B C33B C34B 120.0(2) . . ?
C38B C33B C32B 108.42(17) . . ?
C34B C33B C32B 131.48(19) . . ?
C35B C34B C33B 119.9(2) . . ?
C35B C34B H34B 120.1 . . ?
C33B C34B H34B 120.1 . . ?
C34B C35B C36B 119.62(19) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C37B C36B C35B 122.1(2) . . ?
C37B C36B H36B 118.9 . . ?
C35B C36B H36B 118.9 . . ?
C36B C37B C38B 118.43(19) . . ?
C36B C37B H37B 120.8 . . ?
C38B C37B H37B 120.8 . . ?
C37B C38B C33B 119.89(18) . . ?
C37B C38B N3B 132.59(17) . . ?
C33B C38B N3B 107.48(17) . . ?
C32B C39B H39D 109.5 . . ?
C32B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C32B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C41B C40B C42B 109.49(19) . . ?
C41B C40B P3B 111.68(15) . . ?
C42B C40B P3B 108.20(16) . . ?
C41B C40B H40B 109.1 . . ?
C42B C40B H40B 109.1 . . ?
P3B C40B H40B 109.1 . . ?
C40B C41B H41D 109.5 . . ?
C40B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40B C42B H42D 109.5 . . ?
C40B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C45B C43B C44B 111.6(5) . . ?
C45B C43B P3B 117.7(4) . . ?
C44B C43B P3B 109.9(5) . . ?
C45B C43B H43B 105.5 . . ?
C44B C43B H43B 105.5 . . ?
P3B C43B H43B 105.5 . . ?
C45' C43' C44' 112.5(15) . . ?
C45' C43' P3B 119.3(15) . . ?
C44' C43' P3B 112.0(17) . . ?
C45' C43' H43' 103.6 . . ?
C44' C43' H43' 103.6 . . ?
P3B C43' H43' 103.6 . . ?
C43' C44' H44G 109.5 . . ?
C43' C44' H44H 109.5 . . ?
H44G C44' H44H 109.5 . . ?
C43' C44' H44I 109.5 . . ?
H44G C44' H44I 109.5 . . ?
H44H C44' H44I 109.5 . . ?
C43' C45' H45G 109.5 . . ?
C43' C45' H45H 109.5 . . ?
H45G C45' H45H 109.5 . . ?
C43' C45' H45I 109.5 . . ?
H45G C45' H45I 109.5 . . ?
H45H C45' H45I 109.5 . . ?
C8B N1B C1B 107.18(13) . . ?
C8B N1B P4B 130.53(12) . . ?
C1B N1B P4B 118.05(11) . . ?
C23B N2B C16B 107.18(13) . . ?
C23B N2B P4B 134.04(12) . . ?
C16B N2B P4B 118.29(11) . . ?
C38B N3B C31B 107.28(15) . . ?
C38B N3B P4B 130.08(13) . . ?
C31B N3B P4B 118.43(12) . . ?
C3S C2S C1S 118.5(9) . . ?
C3S C2S H2S1 107.7 . . ?
C1S C2S H2S1 107.7 . . ?
C3S C2S H2S2 107.7 . . ?
C1S C2S H2S2 107.7 . . ?
H2S1 C2S H2S2 107.1 . . ?
C2S C3S C4S 106.3(7) . . ?
C2S C3S H3S1 110.5 . . ?
C4S C3S H3S1 110.5 . . ?
C2S C3S H3S2 110.5 . . ?
C4S C3S H3S2 110.5 . . ?
H3S1 C3S H3S2 108.7 . . ?
C5S C4S C3S 108.9(5) . . ?
C5S C4S H4S1 109.9 . . ?
C3S C4S H4S1 109.9 . . ?
C5S C4S H4S2 109.9 . . ?
C3S C4S H4S2 109.9 . . ?
H4S1 C4S H4S2 108.3 . . ?
C6S C5S C4S 110.4(6) . . ?
C6S C5S H5S1 109.6 . . ?
C4S C5S H5S1 109.6 . . ?
C6S C5S H5S2 109.6 . . ?
C4S C5S H5S2 109.6 . . ?
H5S1 C5S H5S2 108.1 . . ?
C2' C1' H1'1 109.5 . . ?
C2' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C2' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C3' C2' C1' 110.3(11) . . ?
C3' C2' H2'1 109.6 . . ?
C1' C2' H2'1 109.6 . . ?
C3' C2' H2'2 109.6 . . ?
C1' C2' H2'2 109.6 . . ?
H2'1 C2' H2'2 108.1 . . ?
C4' C3' C2' 117.9(10) . . ?
C4' C3' H3'1 107.8 . . ?
C2' C3' H3'1 107.8 . . ?
C4' C3' H3'2 107.8 . . ?
C2' C3' H3'2 107.8 . . ?
H3'1 C3' H3'2 107.2 . . ?
C3' C4' C5' 120.3(11) . . ?
C3' C4' H4'1 107.2 . . ?
C5' C4' H4'1 107.2 . . ?
C3' C4' H4'2 107.2 . . ?
C5' C4' H4'2 107.2 . . ?
H4'1 C4' H4'2 106.9 . . ?
C6' C5' C4' 108.6(10) . . ?
C6' C5' H5'1 110.0 . . ?
C4' C5' H5'1 110.0 . . ?
C6' C5' H5'2 110.0 . . ?
C4' C5' H5'2 110.0 . . ?
H5'1 C5' H5'2 108.3 . . ?
C5' C6' H6'1 109.5 . . ?
C5' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C5' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
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 P2A 2.2632(5) . ?
Cu1 P1A 2.2645(5) . ?
Cu1 Cl1 2.2686(5) . ?
Cu1 P4A 2.2994(5) . ?
P1A C1A 1.8156(17) . ?
P1A C13A 1.8480(18) . ?
P1A C10A 1.8525(17) . ?
P2A C16A 1.8218(17) . ?
P2A C28A 1.8483(18) . ?
P2A C25A 1.8635(18) . ?
P3A C31A 1.8361(18) . ?
P3A C43A 1.8703(19) . ?
P3A C40A 1.873(2) . ?
P4A N2A 1.7267(14) . ?
P4A N1A 1.7299(14) . ?
P4A N3A 1.7335(14) . ?
C1A C2A 1.369(2) . ?
C1A N1A 1.440(2) . ?
C2A C3A 1.437(2) . ?
C2A C9A 1.501(2) . ?
C3A C4A 1.404(2) . ?
C3A C8A 1.407(2) . ?
C4A C5A 1.377(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.398(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.383(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.395(2) . ?
C7A H7A 0.9500 . ?
C8A N1A 1.402(2) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A C11A 1.524(2) . ?
C10A C12A 1.526(3) . ?
C10A H10A 1.0000 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.528(3) . ?
C13A C15A 1.534(2) . ?
C13A H13A 1.0000 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.369(2) . ?
C16A N2A 1.436(2) . ?
C17A C18A 1.439(2) . ?
C17A C24A 1.499(2) . ?
C18A C19A 1.405(2) . ?
C18A C23A 1.406(2) . ?
C19A C20A 1.378(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.400(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.385(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.397(2) . ?
C22A H22A 0.9500 . ?
C23A N2A 1.403(2) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C27A 1.526(3) . ?
C25A C26A 1.530(2) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.528(3) . ?
C28A C30A 1.535(3) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.367(2) . ?
C31A N3A 1.434(2) . ?
C32A C33A 1.430(3) . ?
C32A C39A 1.497(3) . ?
C33A C34A 1.401(2) . ?
C33A C38A 1.408(2) . ?
C34A C35A 1.376(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.398(3) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.388(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.402(2) . ?
C37A H37A 0.9500 . ?
C38A N3A 1.407(2) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A C41A 1.523(3) . ?
C40A C42A 1.529(3) . ?
C40A H40A 1.0000 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A C44A 1.526(3) . ?
C43A C45A 1.539(3) . ?
C43A H43A 1.0000 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
Cu2 P1B 2.2410(5) . ?
Cu2 Cl2 2.2551(5) . ?
Cu2 P2B 2.2616(5) . ?
Cu2 P4B 2.3017(5) . ?
P1B C1B 1.8229(18) . ?
P1B C10B 1.8448(19) . ?
P1B C13B 1.8582(19) . ?
P2B C16B 1.8231(18) . ?
P2B C28B 1.8524(19) . ?
P2B C25B 1.8559(19) . ?
P3B C31B 1.834(2) . ?
P3B C43B 1.869(5) . ?
P3B C40B 1.870(2) . ?
P3B C43' 1.895(15) . ?
P4B N2B 1.7272(15) . ?
P4B N1B 1.7350(14) . ?
P4B N3B 1.7483(15) . ?
C1B C2B 1.369(2) . ?
C1B N1B 1.437(2) . ?
C2B C3B 1.435(2) . ?
C2B C9B 1.500(2) . ?
C3B C4B 1.399(2) . ?
C3B C8B 1.410(2) . ?
C4B C5B 1.380(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.403(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.388(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.398(2) . ?
C7B H7B 0.9500 . ?
C8B N1B 1.402(2) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B C11B 1.528(3) . ?
C10B C12B 1.530(3) . ?
C10B H10B 1.0000 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.526(3) . ?
C13B C15B 1.528(3) . ?
C13B H13B 1.0000 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C17B 1.365(3) . ?
C16B N2B 1.441(2) . ?
C17B C18B 1.438(2) . ?
C17B C24B 1.503(2) . ?
C18B C19B 1.403(3) . ?
C18B C23B 1.410(2) . ?
C19B C20B 1.379(3) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.396(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.386(3) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.394(2) . ?
C22B H22B 0.9500 . ?
C23B N2B 1.403(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.524(3) . ?
C25B C27B 1.525(3) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C30B 1.526(3) . ?
C28B C29B 1.535(3) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C32B 1.372(3) . ?
C31B N3B 1.441(2) . ?
C32B C33B 1.422(3) . ?
C32B C39B 1.504(3) . ?
C33B C38B 1.409(3) . ?
C33B C34B 1.409(3) . ?
C34B C35B 1.368(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.392(3) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.392(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.394(3) . ?
C37B H37B 0.9500 . ?
C38B N3B 1.414(2) . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B C41B 1.525(3) . ?
C40B C42B 1.527(3) . ?
C40B H40B 1.0000 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B C45B 1.525(6) . ?
C43B C44B 1.536(7) . ?
C43B H43B 1.0000 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C43' C45' 1.507(15) . ?
C43' C44' 1.538(16) . ?
C43' H43' 1.0000 . ?
C44' H44G 0.9800 . ?
C44' H44H 0.9800 . ?
C44' H44I 0.9800 . ?
C45' H45G 0.9800 . ?
C45' H45H 0.9800 . ?
C45' H45I 0.9800 . ?
C1S C2S 1.491(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.388(9) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.568(9) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.537(8) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.500(7) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1' C2' 1.570(12) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C2' C3' 1.489(11) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3' C4' 1.428(11) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C4' C5' 1.519(11) . ?
C4' H4'1 0.9900 . ?
C4' H4'2 0.9900 . ?
C5' C6' 1.345(11) . ?
C5' H5'1 0.9900 . ?
C5' H5'2 0.9900 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2A Cu1 P1A C1A -54.14(6) . . . . ?
Cl1 Cu1 P1A C1A 162.39(6) . . . . ?
P4A Cu1 P1A C1A 27.94(6) . . . . ?
P2A Cu1 P1A C13A 64.44(7) . . . . ?
Cl1 Cu1 P1A C13A -79.03(7) . . . . ?
P4A Cu1 P1A C13A 146.52(7) . . . . ?
P2A Cu1 P1A C10A -169.94(6) . . . . ?
Cl1 Cu1 P1A C10A 46.59(7) . . . . ?
P4A Cu1 P1A C10A -87.86(6) . . . . ?
P1A Cu1 P2A C16A 101.82(6) . . . . ?
Cl1 Cu1 P2A C16A -117.52(6) . . . . ?
P4A Cu1 P2A C16A 19.43(6) . . . . ?
P1A Cu1 P2A C28A -141.27(7) . . . . ?
Cl1 Cu1 P2A C28A -0.60(7) . . . . ?
P4A Cu1 P2A C28A 136.35(7) . . . . ?
P1A Cu1 P2A C25A -15.01(7) . . . . ?
Cl1 Cu1 P2A C25A 125.66(7) . . . . ?
P4A Cu1 P2A C25A -97.39(7) . . . . ?
P2A Cu1 P4A N2A -11.72(5) . . . . ?
P1A Cu1 P4A N2A -141.34(5) . . . . ?
Cl1 Cu1 P4A N2A 109.99(6) . . . . ?
P2A Cu1 P4A N1A 95.72(5) . . . . ?
P1A Cu1 P4A N1A -33.90(5) . . . . ?
Cl1 Cu1 P4A N1A -142.57(5) . . . . ?
P2A Cu1 P4A N3A -142.85(7) . . . . ?
P1A Cu1 P4A N3A 87.52(7) . . . . ?
Cl1 Cu1 P4A N3A -21.15(8) . . . . ?
C13A P1A C1A C2A 19.37(19) . . . . ?
C10A P1A C1A C2A -92.67(18) . . . . ?
Cu1 P1A C1A C2A 145.73(16) . . . . ?
C13A P1A C1A N1A -141.65(12) . . . . ?
C10A P1A C1A N1A 106.32(13) . . . . ?
Cu1 P1A C1A N1A -15.29(13) . . . . ?
N1A C1A C2A C3A 3.07(19) . . . . ?
P1A C1A C2A C3A -159.02(14) . . . . ?
N1A C1A C2A C9A -178.66(16) . . . . ?
P1A C1A C2A C9A 19.3(3) . . . . ?
C1A C2A C3A C4A 174.52(18) . . . . ?
C9A C2A C3A C4A -3.9(3) . . . . ?
C1A C2A C3A C8A -1.99(19) . . . . ?
C9A C2A C3A C8A 179.62(16) . . . . ?
C8A C3A C4A C5A 0.2(3) . . . . ?
C2A C3A C4A C5A -175.96(18) . . . . ?
C3A C4A C5A C6A -1.1(3) . . . . ?
C4A C5A C6A C7A 0.7(3) . . . . ?
C5A C6A C7A C8A 0.6(3) . . . . ?
C6A C7A C8A N1A 175.97(17) . . . . ?
C6A C7A C8A C3A -1.5(3) . . . . ?
C4A C3A C8A C7A 1.1(2) . . . . ?
C2A C3A C8A C7A 178.11(15) . . . . ?
C4A C3A C8A N1A -176.88(15) . . . . ?
C2A C3A C8A N1A 0.10(18) . . . . ?
C1A P1A C10A C11A 64.70(14) . . . . ?
C13A P1A C10A C11A -49.64(15) . . . . ?
Cu1 P1A C10A C11A 177.49(11) . . . . ?
C1A P1A C10A C12A -61.30(15) . . . . ?
C13A P1A C10A C12A -175.63(13) . . . . ?
Cu1 P1A C10A C12A 51.49(15) . . . . ?
C1A P1A C13A C14A 66.05(15) . . . . ?
C10A P1A C13A C14A 179.90(13) . . . . ?
Cu1 P1A C13A C14A -49.46(15) . . . . ?
C1A P1A C13A C15A -174.69(12) . . . . ?
C10A P1A C13A C15A -60.84(14) . . . . ?
Cu1 P1A C13A C15A 69.80(13) . . . . ?
C28A P2A C16A C17A 31.1(2) . . . . ?
C25A P2A C16A C17A -79.3(2) . . . . ?
Cu1 P2A C16A C17A 151.90(17) . . . . ?
C28A P2A C16A N2A -147.87(13) . . . . ?
C25A P2A C16A N2A 101.68(13) . . . . ?
Cu1 P2A C16A N2A -27.11(13) . . . . ?
N2A C16A C17A C18A 0.83(19) . . . . ?
P2A C16A C17A C18A -178.23(14) . . . . ?
N2A C16A C17A C24A -179.51(18) . . . . ?
P2A C16A C17A C24A 1.4(3) . . . . ?
C16A C17A C18A C19A 178.80(18) . . . . ?
C24A C17A C18A C19A -0.9(3) . . . . ?
C16A C17A C18A C23A -0.3(2) . . . . ?
C24A C17A C18A C23A -179.98(16) . . . . ?
C23A C18A C19A C20A -0.6(3) . . . . ?
C17A C18A C19A C20A -179.59(18) . . . . ?
C18A C19A C20A C21A -0.6(3) . . . . ?
C19A C20A C21A C22A 0.9(3) . . . . ?
C20A C21A C22A C23A 0.1(3) . . . . ?
C21A C22A C23A N2A -179.81(17) . . . . ?
C21A C22A C23A C18A -1.3(3) . . . . ?
C19A C18A C23A C22A 1.6(3) . . . . ?
C17A C18A C23A C22A -179.20(16) . . . . ?
C19A C18A C23A N2A -179.58(15) . . . . ?
C17A C18A C23A N2A -0.39(19) . . . . ?
C16A P2A C25A C27A -63.23(13) . . . . ?
C28A P2A C25A C27A -175.56(12) . . . . ?
Cu1 P2A C25A C27A 54.54(13) . . . . ?
C16A P2A C25A C26A 61.51(14) . . . . ?
C28A P2A C25A C26A -50.82(15) . . . . ?
Cu1 P2A C25A C26A 179.28(10) . . . . ?
C16A P2A C28A C29A 56.61(15) . . . . ?
C25A P2A C28A C29A 166.06(13) . . . . ?
Cu1 P2A C28A C29A -59.08(14) . . . . ?
C16A P2A C28A C30A 178.19(13) . . . . ?
C25A P2A C28A C30A -72.36(14) . . . . ?
Cu1 P2A C28A C30A 62.50(14) . . . . ?
C43A P3A C31A C32A -31.5(2) . . . . ?
C40A P3A C31A C32A 78.0(2) . . . . ?
C43A P3A C31A N3A 151.11(13) . . . . ?
C40A P3A C31A N3A -99.45(14) . . . . ?
N3A C31A C32A C33A 0.8(2) . . . . ?
P3A C31A C32A C33A -176.73(15) . . . . ?
N3A C31A C32A C39A 179.0(2) . . . . ?
P3A C31A C32A C39A 1.4(3) . . . . ?
C31A C32A C33A C34A 179.63(19) . . . . ?
C39A C32A C33A C34A 1.3(3) . . . . ?
C31A C32A C33A C38A 1.4(2) . . . . ?
C39A C32A C33A C38A -176.99(18) . . . . ?
C38A C33A C34A C35A 2.2(3) . . . . ?
C32A C33A C34A C35A -175.89(19) . . . . ?
C33A C34A C35A C36A 1.2(3) . . . . ?
C34A C35A C36A C37A -2.3(3) . . . . ?
C35A C36A C37A C38A -0.2(3) . . . . ?
C36A C37A C38A N3A 179.50(17) . . . . ?
C36A C37A C38A C33A 3.6(2) . . . . ?
C34A C33A C38A C37A -4.7(3) . . . . ?
C32A C33A C38A C37A 173.80(16) . . . . ?
C34A C33A C38A N3A 178.49(16) . . . . ?
C32A C33A C38A N3A -3.02(19) . . . . ?
C31A P3A C40A C41A -42.38(17) . . . . ?
C43A P3A C40A C41A 66.56(18) . . . . ?
C31A P3A C40A C42A -170.77(15) . . . . ?
C43A P3A C40A C42A -61.83(17) . . . . ?
C31A P3A C43A C44A -49.82(16) . . . . ?
C40A P3A C43A C44A -154.99(15) . . . . ?
C31A P3A C43A C45A -168.28(15) . . . . ?
C40A P3A C43A C45A 86.55(17) . . . . ?
C7A C8A N1A C1A -175.99(17) . . . . ?
C3A C8A N1A C1A 1.73(18) . . . . ?
C7A C8A N1A P4A -0.1(3) . . . . ?
C3A C8A N1A P4A 177.64(13) . . . . ?
C2A C1A N1A C8A -3.03(18) . . . . ?
P1A C1A N1A C8A 162.12(11) . . . . ?
C2A C1A N1A P4A -179.62(11) . . . . ?
P1A C1A N1A P4A -14.47(17) . . . . ?
N2A P4A N1A C8A -28.67(17) . . . . ?
N3A P4A N1A C8A 76.93(16) . . . . ?
Cu1 P4A N1A C8A -139.97(15) . . . . ?
N2A P4A N1A C1A 146.84(12) . . . . ?
N3A P4A N1A C1A -107.56(12) . . . . ?
Cu1 P4A N1A C1A 35.54(12) . . . . ?
C22A C23A N2A C16A 179.53(18) . . . . ?
C18A C23A N2A C16A 0.87(18) . . . . ?
C22A C23A N2A P4A -25.0(3) . . . . ?
C18A C23A N2A P4A 156.32(13) . . . . ?
C17A C16A N2A C23A -1.07(19) . . . . ?
P2A C16A N2A C23A 178.17(11) . . . . ?
C17A C16A N2A P4A -159.81(12) . . . . ?
P2A C16A N2A P4A 19.44(17) . . . . ?
N1A P4A N2A C23A 99.74(15) . . . . ?
N3A P4A N2A C23A -6.76(16) . . . . ?
Cu1 P4A N2A C23A -154.92(13) . . . . ?
N1A P4A N2A C16A -107.15(13) . . . . ?
N3A P4A N2A C16A 146.34(12) . . . . ?
Cu1 P4A N2A C16A -1.82(13) . . . . ?
C37A C38A N3A C31A -172.82(18) . . . . ?
C33A C38A N3A C31A 3.49(18) . . . . ?
C37A C38A N3A P4A 13.0(3) . . . . ?
C33A C38A N3A P4A -170.75(13) . . . . ?
C32A C31A N3A C38A -2.70(19) . . . . ?
P3A C31A N3A C38A 175.36(11) . . . . ?
C32A C31A N3A P4A 172.57(13) . . . . ?
P3A C31A N3A P4A -9.38(17) . . . . ?
N2A P4A N3A C38A 103.29(16) . . . . ?
N1A P4A N3A C38A -3.31(17) . . . . ?
Cu1 P4A N3A C38A -123.75(14) . . . . ?
N2A P4A N3A C31A -70.47(13) . . . . ?
N1A P4A N3A C31A -177.07(12) . . . . ?
Cu1 P4A N3A C31A 62.49(15) . . . . ?
Cl2 Cu2 P1B C1B 114.05(6) . . . . ?
P2B Cu2 P1B C1B -101.38(6) . . . . ?
P4B Cu2 P1B C1B -18.12(6) . . . . ?
Cl2 Cu2 P1B C10B -2.71(8) . . . . ?
P2B Cu2 P1B C10B 141.86(7) . . . . ?
P4B Cu2 P1B C10B -134.88(7) . . . . ?
Cl2 Cu2 P1B C13B -129.81(7) . . . . ?
P2B Cu2 P1B C13B 14.77(8) . . . . ?
P4B Cu2 P1B C13B 98.03(7) . . . . ?
P1B Cu2 P2B C16B 58.15(6) . . . . ?
Cl2 Cu2 P2B C16B -154.80(6) . . . . ?
P4B Cu2 P2B C16B -24.96(6) . . . . ?
P1B Cu2 P2B C28B -60.55(9) . . . . ?
Cl2 Cu2 P2B C28B 86.50(8) . . . . ?
P4B Cu2 P2B C28B -143.66(8) . . . . ?
P1B Cu2 P2B C25B 173.52(7) . . . . ?
Cl2 Cu2 P2B C25B -39.42(7) . . . . ?
P4B Cu2 P2B C25B 90.41(7) . . . . ?
P1B Cu2 P4B N2B -96.33(5) . . . . ?
Cl2 Cu2 P4B N2B 142.97(5) . . . . ?
P2B Cu2 P4B N2B 34.70(5) . . . . ?
P1B Cu2 P4B N1B 10.53(5) . . . . ?
Cl2 Cu2 P4B N1B -110.16(6) . . . . ?
P2B Cu2 P4B N1B 141.57(5) . . . . ?
P1B Cu2 P4B N3B 142.67(8) . . . . ?
Cl2 Cu2 P4B N3B 21.97(9) . . . . ?
P2B Cu2 P4B N3B -86.30(8) . . . . ?
C10B P1B C1B C2B -30.7(2) . . . . ?
C13B P1B C1B C2B 79.73(19) . . . . ?
Cu2 P1B C1B C2B -152.81(17) . . . . ?
C10B P1B C1B N1B 148.06(13) . . . . ?
C13B P1B C1B N1B -101.52(13) . . . . ?
Cu2 P1B C1B N1B 25.94(13) . . . . ?
N1B C1B C2B C3B -0.92(19) . . . . ?
P1B C1B C2B C3B 177.89(14) . . . . ?
N1B C1B C2B C9B -179.15(17) . . . . ?
P1B C1B C2B C9B -0.3(3) . . . . ?
C1B C2B C3B C4B -178.33(18) . . . . ?
C9B C2B C3B C4B 0.1(3) . . . . ?
C1B C2B C3B C8B 0.85(19) . . . . ?
C9B C2B C3B C8B 179.24(16) . . . . ?
C8B C3B C4B C5B 0.5(3) . . . . ?
C2B C3B C4B C5B 179.63(18) . . . . ?
C3B C4B C5B C6B 0.7(3) . . . . ?
C4B C5B C6B C7B -0.6(3) . . . . ?
C5B C6B C7B C8B -0.7(3) . . . . ?
C6B C7B C8B N1B -179.02(17) . . . . ?
C6B C7B C8B C3B 1.9(3) . . . . ?
C4B C3B C8B C7B -1.9(3) . . . . ?
C2B C3B C8B C7B 178.85(15) . . . . ?
C4B C3B C8B N1B 178.85(15) . . . . ?
C2B C3B C8B N1B -0.44(19) . . . . ?
C1B P1B C10B C11B -59.10(15) . . . . ?
C13B P1B C10B C11B -168.28(14) . . . . ?
Cu2 P1B C10B C11B 57.03(15) . . . . ?
C1B P1B C10B C12B 178.73(13) . . . . ?
C13B P1B C10B C12B 69.55(15) . . . . ?
Cu2 P1B C10B C12B -65.14(15) . . . . ?
C1B P1B C13B C14B 60.70(14) . . . . ?
C10B P1B C13B C14B 172.19(13) . . . . ?
Cu2 P1B C13B C14B -56.51(15) . . . . ?
C1B P1B C13B C15B -64.48(16) . . . . ?
C10B P1B C13B C15B 47.01(16) . . . . ?
Cu2 P1B C13B C15B 178.31(12) . . . . ?
C28B P2B C16B C17B -23.9(2) . . . . ?
C25B P2B C16B C17B 87.8(2) . . . . ?
Cu2 P2B C16B C17B -154.58(17) . . . . ?
C28B P2B C16B N2B 138.59(13) . . . . ?
C25B P2B C16B N2B -109.68(13) . . . . ?
Cu2 P2B C16B N2B 7.90(13) . . . . ?
N2B C16B C17B C18B -1.9(2) . . . . ?
P2B C16B C17B C18B 161.57(15) . . . . ?
N2B C16B C17B C24B -179.80(18) . . . . ?
P2B C16B C17B C24B -16.4(3) . . . . ?
C16B C17B C18B C19B 179.01(19) . . . . ?
C24B C17B C18B C19B -2.9(3) . . . . ?
C16B C17B C18B C23B -0.2(2) . . . . ?
C24B C17B C18B C23B 177.93(17) . . . . ?
C23B C18B C19B C20B -1.7(3) . . . . ?
C17B C18B C19B C20B 179.24(19) . . . . ?
C18B C19B C20B C21B -1.1(3) . . . . ?
C19B C20B C21B C22B 2.5(3) . . . . ?
C20B C21B C22B C23B -0.9(3) . . . . ?
C21B C22B C23B N2B 178.55(17) . . . . ?
C21B C22B C23B C18B -2.0(3) . . . . ?
C19B C18B C23B C22B 3.3(3) . . . . ?
C17B C18B C23B C22B -177.42(16) . . . . ?
C19B C18B C23B N2B -177.14(16) . . . . ?
C17B C18B C23B N2B 2.2(2) . . . . ?
C16B P2B C25B C26B -66.98(17) . . . . ?
C28B P2B C25B C26B 45.58(18) . . . . ?
Cu2 P2B C25B C26B -178.53(14) . . . . ?
C16B P2B C25B C27B 59.36(16) . . . . ?
C28B P2B C25B C27B 171.92(15) . . . . ?
Cu2 P2B C25B C27B -52.19(16) . . . . ?
C16B P2B C28B C30B -63.12(17) . . . . ?
C25B P2B C28B C30B -177.39(15) . . . . ?
Cu2 P2B C28B C30B 53.83(18) . . . . ?
C16B P2B C28B C29B 175.74(15) . . . . ?
C25B P2B C28B C29B 61.47(17) . . . . ?
Cu2 P2B C28B C29B -67.31(16) . . . . ?
C43B P3B C31B C32B 75.1(3) . . . . ?
C40B P3B C31B C32B -34.7(2) . . . . ?
C43' P3B C31B C32B 74.5(9) . . . . ?
C43B P3B C31B N3B -111.0(3) . . . . ?
C40B P3B C31B N3B 139.24(14) . . . . ?
C43' P3B C31B N3B -111.5(8) . . . . ?
N3B C31B C32B C33B -1.9(2) . . . . ?
P3B C31B C32B C33B 172.47(15) . . . . ?
N3B C31B C32B C39B -179.2(2) . . . . ?
P3B C31B C32B C39B -4.9(4) . . . . ?
C31B C32B C33B C38B 1.0(2) . . . . ?
C39B C32B C33B C38B 178.65(19) . . . . ?
C31B C32B C33B C34B -176.0(2) . . . . ?
C39B C32B C33B C34B 1.6(3) . . . . ?
C38B C33B C34B C35B -0.4(3) . . . . ?
C32B C33B C34B C35B 176.3(2) . . . . ?
C33B C34B C35B C36B 0.6(3) . . . . ?
C34B C35B C36B C37B 0.0(3) . . . . ?
C35B C36B C37B C38B -0.7(3) . . . . ?
C36B C37B C38B C33B 0.8(3) . . . . ?
C36B C37B C38B N3B -176.50(18) . . . . ?
C34B C33B C38B C37B -0.3(3) . . . . ?
C32B C33B C38B C37B -177.71(17) . . . . ?
C34B C33B C38B N3B 177.65(16) . . . . ?
C32B C33B C38B N3B 0.2(2) . . . . ?
C31B P3B C40B C41B -51.68(17) . . . . ?
C43B P3B C40B C41B -156.8(3) . . . . ?
C43' P3B C40B C41B -165.3(8) . . . . ?
C31B P3B C40B C42B -172.26(16) . . . . ?
C43B P3B C40B C42B 82.7(3) . . . . ?
C43' P3B C40B C42B 74.1(8) . . . . ?
C31B P3B C43B C45B -59.8(5) . . . . ?
C40B P3B C43B C45B 47.9(5) . . . . ?
C43' P3B C43B C45B 117(7) . . . . ?
C31B P3B C43B C44B 170.9(6) . . . . ?
C40B P3B C43B C44B -81.4(6) . . . . ?
C43' P3B C43B C44B -12(6) . . . . ?
C31B P3B C43' C45' -67.6(18) . . . . ?
C43B P3B C43' C45' -71(6) . . . . ?
C40B P3B C43' C45' 42.2(18) . . . . ?
C31B P3B C43' C44' 158(2) . . . . ?
C43B P3B C43' C44' 155(8) . . . . ?
C40B P3B C43' C44' -92(2) . . . . ?
C7B C8B N1B C1B -179.30(17) . . . . ?
C3B C8B N1B C1B -0.12(18) . . . . ?
C7B C8B N1B P4B 24.9(3) . . . . ?
C3B C8B N1B P4B -155.88(13) . . . . ?
C2B C1B N1B C8B 0.66(18) . . . . ?
P1B C1B N1B C8B -178.38(11) . . . . ?
C2B C1B N1B P4B 159.95(12) . . . . ?
P1B C1B N1B P4B -19.09(17) . . . . ?
N2B P4B N1B C8B -99.53(15) . . . . ?
N3B P4B N1B C8B 7.21(16) . . . . ?
Cu2 P4B N1B C8B 156.20(14) . . . . ?
N2B P4B N1B C1B 106.86(12) . . . . ?
N3B P4B N1B C1B -146.40(12) . . . . ?
Cu2 P4B N1B C1B 2.59(13) . . . . ?
C22B C23B N2B C16B 176.28(18) . . . . ?
C18B C23B N2B C16B -3.23(18) . . . . ?
C22B C23B N2B P4B -12.3(3) . . . . ?
C18B C23B N2B P4B 168.23(13) . . . . ?
C17B C16B N2B C23B 3.20(19) . . . . ?
P2B C16B N2B C23B -163.21(12) . . . . ?
C17B C16B N2B P4B -169.84(12) . . . . ?
P2B C16B N2B P4B 23.75(17) . . . . ?
N1B P4B N2B C23B 37.31(17) . . . . ?
N3B P4B N2B C23B -68.77(17) . . . . ?
Cu2 P4B N2B C23B 147.92(15) . . . . ?
N1B P4B N2B C16B -151.96(12) . . . . ?
N3B P4B N2B C16B 101.96(13) . . . . ?
Cu2 P4B N2B C16B -41.35(13) . . . . ?
C37B C38B N3B C31B 176.23(19) . . . . ?
C33B C38B N3B C31B -1.36(18) . . . . ?
C37B C38B N3B P4B 20.3(3) . . . . ?
C33B C38B N3B P4B -157.34(13) . . . . ?
C32B C31B N3B C38B 2.02(19) . . . . ?
P3B C31B N3B C38B -173.45(12) . . . . ?
C32B C31B N3B P4B 161.28(13) . . . . ?
P3B C31B N3B P4B -14.20(18) . . . . ?
N2B P4B N3B C38B -18.90(16) . . . . ?
N1B P4B N3B C38B -125.52(15) . . . . ?
Cu2 P4B N3B C38B 100.81(15) . . . . ?
N2B P4B N3B C31B -172.66(12) . . . . ?
N1B P4B N3B C31B 80.72(13) . . . . ?
Cu2 P4B N3B C31B -52.95(16) . . . . ?
C1S C2S C3S C4S -170.7(9) . . . . ?
C2S C3S C4S C5S 175.5(7) . . . . ?
C3S C4S C5S C6S -78.2(8) . . . . ?
C1' C2' C3' C4' 167.8(12) . . . . ?
C2' C3' C4' C5' 174.5(10) . . . . ?
C3' C4' C5' C6' 68.6(19) . . . . ?
