#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:58:34 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/75/4127507.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_4127507
loop_
_publ_author_name
'Nakajima, Takayuki'
'Kamiryo, Yoshia'
'Kishimoto, Masayo'
'Imai, Kaho'
'Nakamae, Kanako'
'Ura, Yasuyuki'
'Tanase, Tomoaki'
_publ_section_title
;
 Synergistic Cu₂ Catalysts for Formic Acid Dehydrogenation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8732
_journal_page_last               8736
_journal_paper_doi               10.1021/jacs.9b03532
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C150 H170 Cu6 F24 N6 P16'
_chemical_formula_sum            'C150 H170 Cu6 F24 N6 P16'
_chemical_formula_weight         3389.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.267(4)
_cell_angle_beta                 91.596(4)
_cell_angle_gamma                108.174(6)
_cell_formula_units_Z            1
_cell_length_a                   14.838(5)
_cell_length_b                   16.122(5)
_cell_length_c                   20.858(6)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    153
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.00
_cell_volume                     4609(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55963
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.424
_diffrn_reflns_theta_min         3.000
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1742.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     915
_refine_ls_number_reflns         20837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1061P)²+5.1839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12946
_reflns_number_total             20837
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja9b03532_si_002.cif
_cod_data_source_block           6a
_cod_database_code               4127507
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.73356(4) 0.66477(3) 0.35204(2) 0.03581(14) Uani 1 1 d . .
Cu2 Cu 0.77310(4) 0.79704(3) 0.28746(3) 0.03684(14) Uani 1 1 d . .
Cu3 Cu 0.69846(4) 0.64137(3) 0.20458(3) 0.03753(15) Uani 1 1 d . .
P1 P 0.63997(8) 0.51937(7) 0.33535(5) 0.0353(2) Uani 1 1 d . .
P2 P 0.64892(9) 0.48954(7) 0.18729(5) 0.0385(3) Uani 1 1 d . .
P3 P 0.57713(8) 0.68133(8) 0.16093(5) 0.0385(3) Uani 1 1 d . .
P4 P 0.67256(8) 0.86279(8) 0.25552(6) 0.0372(2) Uani 1 1 d . .
P5 P 0.88988(8) 0.68280(8) 0.37979(6) 0.0381(3) Uani 1 1 d . .
P6 P 0.91820(8) 0.85923(7) 0.34157(5) 0.0362(2) Uani 1 1 d . .
P7 P 1.26142(11) 0.77419(12) 0.36203(8) 0.0628(4) Uani 1 1 d . .
P8 P 0.44789(13) 1.15545(10) 0.21284(10) 0.0702(5) Uani 1 1 d . .
F1 F 1.3287(2) 0.7545(2) 0.30596(19) 0.0728(9) Uani 1 1 d . .
F2 F 1.2207(3) 0.6690(3) 0.3587(2) 0.0814(11) Uani 1 1 d . .
F3 F 1.1798(3) 0.7621(3) 0.30614(18) 0.0748(10) Uani 1 1 d . .
F4 F 1.3036(4) 0.8785(3) 0.3628(3) 0.1176(18) Uani 1 1 d . .
F5 F 1.3433(3) 0.7856(3) 0.4172(2) 0.0913(13) Uani 1 1 d . .
F6 F 1.1960(3) 0.7956(4) 0.4171(2) 0.125(2) Uani 1 1 d . .
F7 F 0.3737(5) 1.0852(3) 0.1554(3) 0.146(2) Uani 1 1 d . .
F8 F 0.4137(8) 1.2296(4) 0.1982(4) 0.215(5) Uani 1 1 d . .
F9 F 0.5193(8) 1.1852(8) 0.1636(6) 0.280(6) Uani 1 1 d . .
F10 F 0.4946(4) 1.0838(3) 0.2181(3) 0.135(2) Uani 1 1 d . .
F11 F 0.3813(5) 1.1234(6) 0.2603(3) 0.193(4) Uani 1 1 d . .
F12 F 0.5178(3) 1.2272(3) 0.2732(3) 0.1115(17) Uani 1 1 d . .
N1 N 0.6638(3) 0.7688(3) 0.47222(19) 0.0440(9) Uani 1 1 d . .
N2 N 0.8930(3) 0.7149(3) 0.1536(2) 0.0522(10) Uani 1 1 d . .
N3 N 0.8730(6) 1.1799(6) 0.2631(4) 0.116(3) Uani 1 1 d . .
C1 C 0.6898(3) 0.7331(3) 0.4258(2) 0.0442(11) Uani 1 1 d . .
C2 C 0.8233(4) 0.6928(3) 0.1767(2) 0.0486(11) Uani 1 1 d . .
C3 C 0.6563(3) 0.4437(3) 0.2605(2) 0.0410(10) Uani 1 1 d . .
H3A H 0.6065 0.3843 0.2542 0.049 Uiso 1 1 calc R U
H3B H 0.7192 0.4355 0.2658 0.049 Uiso 1 1 calc R U
C4 C 0.5223(4) 0.4410(3) 0.1541(2) 0.0444(11) Uani 1 1 d . .
H4A H 0.5027 0.3747 0.1450 0.053 Uiso 1 1 calc R U
H4B H 0.4825 0.4615 0.1870 0.053 Uiso 1 1 calc R U
C5 C 0.5068(4) 0.4702(3) 0.0894(2) 0.0486(12) Uani 1 1 d . .
H5A H 0.5683 0.5103 0.0804 0.058 Uiso 1 1 calc R U
H5B H 0.4861 0.4163 0.0524 0.058 Uiso 1 1 calc R U
C6 C 0.4332(4) 0.5184(3) 0.0920(2) 0.0512(13) Uani 1 1 d . .
H6A H 0.3703 0.4758 0.0961 0.061 Uiso 1 1 calc R U
H6B H 0.4286 0.5362 0.0498 0.061 Uiso 1 1 calc R U
C7 C 0.4545(3) 0.6031(3) 0.1491(2) 0.0447(11) Uani 1 1 d . .
H7A H 0.4399 0.5835 0.1906 0.054 Uiso 1 1 calc R U
H7B H 0.4106 0.6360 0.1412 0.054 Uiso 1 1 calc R U
C8 C 0.5589(3) 0.7763(3) 0.2190(2) 0.0434(10) Uani 1 1 d . .
H8A H 0.5228 0.7543 0.2546 0.052 Uiso 1 1 calc R U
H8B H 0.5204 0.8032 0.1956 0.052 Uiso 1 1 calc R U
C9 C 0.6580(3) 0.4669(3) 0.4019(2) 0.0423(10) Uani 1 1 d . .
C10 C 0.7287(4) 0.4265(4) 0.4017(3) 0.0562(13) Uani 1 1 d . .
H10 H 0.7612 0.4168 0.3637 0.067 Uiso 1 1 calc R U
C11 C 0.7511(5) 0.4004(4) 0.4587(3) 0.0684(16) Uani 1 1 d . .
H11 H 0.7988 0.3726 0.4591 0.082 Uiso 1 1 calc R U
C12 C 0.7042(5) 0.4148(4) 0.5138(3) 0.0675(16) Uani 1 1 d . .
H12 H 0.7187 0.3958 0.5518 0.081 Uiso 1 1 calc R U
C13 C 0.6368(4) 0.4563(5) 0.5141(3) 0.0661(16) Uani 1 1 d . .
H13 H 0.6056 0.4672 0.5526 0.079 Uiso 1 1 calc R U
C14 C 0.6137(4) 0.4826(4) 0.4587(3) 0.0547(13) Uani 1 1 d . .
H14 H 0.5670 0.5118 0.4596 0.066 Uiso 1 1 calc R U
C15 C 0.5118(3) 0.5000(3) 0.3276(2) 0.0402(10) Uani 1 1 d . .
C16 C 0.4460(4) 0.4130(3) 0.3170(2) 0.0489(11) Uani 1 1 d . .
H16 H 0.4678 0.3635 0.3170 0.059 Uiso 1 1 calc R U
C17 C 0.3494(4) 0.3993(4) 0.3067(3) 0.0582(14) Uani 1 1 d . .
H17 H 0.3053 0.3402 0.2993 0.070 Uiso 1 1 calc R U
C18 C 0.3162(4) 0.4708(4) 0.3070(3) 0.0574(14) Uani 1 1 d . .
H18 H 0.2498 0.4606 0.2993 0.069 Uiso 1 1 calc R U
C19 C 0.3807(4) 0.5577(4) 0.3186(2) 0.0516(12) Uani 1 1 d . .
H19 H 0.3582 0.6070 0.3196 0.062 Uiso 1 1 calc R U
C20 C 0.4779(3) 0.5720(3) 0.3285(2) 0.0431(10) Uani 1 1 d . .
H20 H 0.5217 0.6313 0.3361 0.052 Uiso 1 1 calc R U
C21 C 0.7054(4) 0.4258(3) 0.1277(2) 0.0494(12) Uani 1 1 d . .
C22 C 0.6958(4) 0.3374(4) 0.1254(3) 0.0600(14) Uani 1 1 d . .
H22 H 0.6608 0.3082 0.1563 0.072 Uiso 1 1 calc R U
C23 C 0.7374(5) 0.2909(4) 0.0779(3) 0.0731(18) Uani 1 1 d . .
H23 H 0.7325 0.2307 0.0779 0.088 Uiso 1 1 calc R U
C24 C 0.7843(6) 0.3289(5) 0.0318(4) 0.092(2) Uani 1 1 d . .
H24 H 0.8107 0.2957 -0.0011 0.110 Uiso 1 1 calc R U
C25 C 0.7936(7) 0.4174(5) 0.0333(4) 0.118(4) Uani 1 1 d . .
H25 H 0.8266 0.4450 0.0010 0.142 Uiso 1 1 calc R U
C26 C 0.7551(6) 0.4665(5) 0.0814(4) 0.090(2) Uani 1 1 d . .
H26 H 0.7629 0.5275 0.0825 0.108 Uiso 1 1 calc R U
C27 C 0.5924(4) 0.7160(3) 0.0831(2) 0.0493(12) Uani 1 1 d . .
C28 C 0.6702(4) 0.7097(5) 0.0500(3) 0.0705(18) Uani 1 1 d . .
H28 H 0.7149 0.6880 0.0686 0.085 Uiso 1 1 calc R U
C29 C 0.6849(5) 0.7343(6) -0.0100(3) 0.089(3) Uani 1 1 d . .
H29 H 0.7378 0.7277 -0.0326 0.107 Uiso 1 1 calc R U
C30 C 0.6223(6) 0.7681(5) -0.0359(3) 0.087(3) Uani 1 1 d . .
H30 H 0.6335 0.7879 -0.0757 0.105 Uiso 1 1 calc R U
C31 C 0.5434(7) 0.7736(4) -0.0050(3) 0.081(2) Uani 1 1 d . .
H31 H 0.4988 0.7948 -0.0243 0.098 Uiso 1 1 calc R U
C32 C 0.5282(5) 0.7481(4) 0.0548(3) 0.0672(16) Uani 1 1 d . .
H32 H 0.4738 0.7529 0.0762 0.081 Uiso 1 1 calc R U
C33 C 0.7020(4) 0.9287(3) 0.1933(2) 0.0431(10) Uani 1 1 d . .
C34 C 0.7809(4) 0.9243(4) 0.1591(3) 0.0601(14) Uani 1 1 d . .
H34 H 0.8178 0.8886 0.1681 0.072 Uiso 1 1 calc R U
C35 C 0.8035(5) 0.9750(5) 0.1105(3) 0.0765(19) Uani 1 1 d . .
H35 H 0.8566 0.9737 0.0863 0.092 Uiso 1 1 calc R U
C36 C 0.7489(6) 1.0267(4) 0.0980(3) 0.081(2) Uani 1 1 d . .
H36 H 0.7644 1.0598 0.0650 0.097 Uiso 1 1 calc R U
C37 C 0.6726(5) 1.0303(4) 0.1329(3) 0.0744(19) Uani 1 1 d . .
H37 H 0.6360 1.0663 0.1241 0.089 Uiso 1 1 calc R U
C38 C 0.6489(4) 0.9823(3) 0.1804(3) 0.0564(13) Uani 1 1 d . .
H38 H 0.5962 0.9855 0.2046 0.068 Uiso 1 1 calc R U
C39 C 0.6429(4) 0.9362(3) 0.3248(2) 0.0450(11) Uani 1 1 d . .
C40 C 0.5524(4) 0.9233(4) 0.3448(3) 0.0558(13) Uani 1 1 d . .
H40 H 0.5003 0.8746 0.3205 0.067 Uiso 1 1 calc R U
C41 C 0.5367(5) 0.9814(5) 0.4006(3) 0.0726(17) Uani 1 1 d . .
H41 H 0.4740 0.9732 0.4131 0.087 Uiso 1 1 calc R U
C42 C 0.6137(5) 1.0509(4) 0.4374(3) 0.0672(16) Uani 1 1 d . .
H42 H 0.6033 1.0894 0.4758 0.081 Uiso 1 1 calc R U
C43 C 0.7042(5) 1.0647(4) 0.4192(3) 0.0670(16) Uani 1 1 d . .
H43 H 0.7564 1.1123 0.4445 0.080 Uiso 1 1 calc R U
C44 C 0.7184(4) 1.0078(4) 0.3630(3) 0.0532(12) Uani 1 1 d . .
H44 H 0.7810 1.0176 0.3500 0.064 Uiso 1 1 calc R U
C45 C 0.9735(3) 0.7751(3) 0.3508(2) 0.0383(9) Uani 1 1 d . .
H45A H 1.0311 0.8036 0.3827 0.046 Uiso 1 1 calc R U
H45B H 0.9933 0.7508 0.3078 0.046 Uiso 1 1 calc R U
C46 C 0.9321(3) 0.5878(3) 0.3476(3) 0.0477(11) Uani 1 1 d . .
C47 C 0.9797(5) 0.5531(4) 0.3870(3) 0.0648(15) Uani 1 1 d . .
H47 H 0.9948 0.5802 0.4327 0.078 Uiso 1 1 calc R U
C48 C 1.0057(6) 0.4786(5) 0.3599(4) 0.084(2) Uani 1 1 d . .
H48 H 1.0389 0.4549 0.3870 0.100 Uiso 1 1 calc R U
C49 C 0.9833(6) 0.4394(5) 0.2941(4) 0.086(2) Uani 1 1 d . .
H49 H 1.0001 0.3876 0.2760 0.103 Uiso 1 1 calc R U
C50 C 0.9367(5) 0.4736(4) 0.2534(3) 0.0714(17) Uani 1 1 d . .
H50 H 0.9223 0.4463 0.2076 0.086 Uiso 1 1 calc R U
C51 C 0.9110(4) 0.5493(4) 0.2808(3) 0.0550(13) Uani 1 1 d . .
H51 H 0.8791 0.5740 0.2536 0.066 Uiso 1 1 calc R U
C52 C 0.9202(3) 0.7073(3) 0.4693(2) 0.0428(10) Uani 1 1 d . .
C53 C 1.0071(4) 0.7636(4) 0.5028(3) 0.0618(15) Uani 1 1 d . .
H53 H 1.0558 0.7943 0.4794 0.074 Uiso 1 1 calc R U
C54 C 1.0228(5) 0.7749(5) 0.5708(3) 0.082(2) Uani 1 1 d . .
H54 H 1.0832 0.8120 0.5933 0.098 Uiso 1 1 calc R U
C55 C 0.9526(5) 0.7333(4) 0.6058(3) 0.0635(15) Uani 1 1 d . .
H55 H 0.9638 0.7426 0.6523 0.076 Uiso 1 1 calc R U
C56 C 0.8661(4) 0.6782(4) 0.5734(3) 0.0557(13) Uani 1 1 d . .
H56 H 0.8175 0.6489 0.5975 0.067 Uiso 1 1 calc R U
C57 C 0.8493(4) 0.6649(3) 0.5054(2) 0.0476(11) Uani 1 1 d . .
H57 H 0.7891 0.6266 0.4834 0.057 Uiso 1 1 calc R U
C58 C 0.9121(3) 0.9183(3) 0.4265(2) 0.0393(10) Uani 1 1 d . .
H58A H 0.8697 0.9547 0.4247 0.047 Uiso 1 1 calc R U
H58B H 0.8819 0.8728 0.4514 0.047 Uiso 1 1 calc R U
C59 C 1.0064(3) 0.9796(3) 0.4651(2) 0.0470(11) Uani 1 1 d . .
H59A H 1.0506 0.9447 0.4659 0.056 Uiso 1 1 calc R U
H59B H 1.0355 1.0281 0.4424 0.056 Uiso 1 1 calc R U
C60 C 1.0074(3) 0.9438(3) 0.3108(2) 0.0406(10) Uani 1 1 d . .
C61 C 0.9775(4) 1.0037(3) 0.2835(2) 0.0451(11) Uani 1 1 d . .
H61 H 0.9118 0.9979 0.2800 0.054 Uiso 1 1 calc R U
C62 C 1.0422(4) 1.0714(4) 0.2616(3) 0.0571(13) Uani 1 1 d . .
H62 H 1.0209 1.1118 0.2432 0.069 Uiso 1 1 calc R U
C63 C 1.1376(4) 1.0802(3) 0.2664(3) 0.0566(14) Uani 1 1 d . .
H63 H 1.1822 1.1270 0.2514 0.068 Uiso 1 1 calc R U
C64 C 1.1684(4) 1.0213(4) 0.2929(3) 0.0533(13) Uani 1 1 d . .
H64 H 1.2342 1.0274 0.2961 0.064 Uiso 1 1 calc R U
C65 C 1.1040(3) 0.9536(3) 0.3147(2) 0.0481(11) Uani 1 1 d . .
H65 H 1.1260 0.9130 0.3326 0.058 Uiso 1 1 calc R U
C66 C 0.6322(4) 0.8104(3) 0.5333(3) 0.0496(11) Uani 1 1 d . .
C67 C 0.6867(5) 0.9098(4) 0.5480(3) 0.0745(18) Uani 1 1 d . .
H67A H 0.6674 0.9400 0.5886 0.089 Uiso 1 1 calc R U
H67B H 0.7552 0.9193 0.5536 0.089 Uiso 1 1 calc R U
H67C H 0.6726 0.9346 0.5114 0.089 Uiso 1 1 calc R U
C68 C 0.6549(7) 0.7673(5) 0.5858(3) 0.091(2) Uani 1 1 d . .
H68A H 0.6349 0.7933 0.6276 0.110 Uiso 1 1 calc R U
H68B H 0.6209 0.7026 0.5732 0.110 Uiso 1 1 calc R U
H68C H 0.7237 0.7779 0.5910 0.110 Uiso 1 1 calc R U
C69 C 0.5260(5) 0.7910(6) 0.5197(5) 0.111(3) Uani 1 1 d . .
H69A H 0.5016 0.8176 0.5593 0.134 Uiso 1 1 calc R U
H69B H 0.5140 0.8170 0.4832 0.134 Uiso 1 1 calc R U
H69C H 0.4938 0.7260 0.5079 0.134 Uiso 1 1 calc R U
C74 C 0.9786(4) 0.7370(5) 0.1188(3) 0.0707(18) Uani 1 1 d . .
C75 C 1.0499(9) 0.724(2) 0.1507(8) 0.334(17) Uani 1 1 d . .
H75A H 1.0559 0.7535 0.1975 0.401 Uiso 1 1 calc R U
H75B H 1.0370 0.6593 0.1460 0.401 Uiso 1 1 calc R U
H75C H 1.1095 0.7489 0.1319 0.401 Uiso 1 1 calc R U
C76 C 1.0053(12) 0.8402(9) 0.1229(9) 0.258(12) Uani 1 1 d . .
H76A H 0.9536 0.8517 0.0998 0.309 Uiso 1 1 calc R U
H76B H 1.0146 0.8728 0.1693 0.309 Uiso 1 1 calc R U
H76C H 1.0643 0.8607 0.1023 0.309 Uiso 1 1 calc R U
C77 C 0.9538(7) 0.7020(12) 0.0510(4) 0.230(10) Uani 1 1 d . .
H77A H 0.8998 0.7190 0.0370 0.276 Uiso 1 1 calc R U
H77B H 1.0083 0.7261 0.0272 0.276 Uiso 1 1 calc R U
H77C H 0.9359 0.6365 0.0413 0.276 Uiso 1 1 calc R U
C78 C 0.8047(7) 1.1913(5) 0.2762(4) 0.089(2) Uani 1 1 d . .
C79 C 0.7153(8) 1.2048(7) 0.2965(6) 0.140(4) Uani 1 1 d . .
H79A H 0.7216 1.2273 0.3445 0.168 Uiso 1 1 calc R U
H79B H 0.6631 1.1475 0.2838 0.168 Uiso 1 1 calc R U
H79C H 0.7016 1.2484 0.2749 0.168 Uiso 1 1 calc R U
H1 H 0.695(3) 0.696(3) 0.285(2) 0.048(14) Uiso 1 1 d . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(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
C1 Cu1 P1 107.31(14) .
C1 Cu1 P5 107.71(15) .
P1 Cu1 P5 111.82(5) .
C1 Cu1 Cu2 93.36(14) .
P1 Cu1 Cu2 138.48(4) .
P5 Cu1 Cu2 94.64(4) .
C1 Cu1 Cu3 131.42(14) .
P1 Cu1 Cu3 86.24(3) .
P5 Cu1 Cu3 109.69(4) .
Cu2 Cu1 Cu3 54.07(2) .
C1 Cu1 H1 103.4(16) .
P1 Cu1 H1 101.9(17) .
P5 Cu1 H1 123.5(16) .
Cu2 Cu1 H1 37.2(16) .
Cu3 Cu1 H1 28.6(16) .
P6 Cu2 P4 129.48(5) .
P6 Cu2 Cu3 129.66(4) .
P4 Cu2 Cu3 97.02(4) .
P6 Cu2 Cu1 90.99(4) .
P4 Cu2 Cu1 127.29(4) .
Cu3 Cu2 Cu1 69.75(3) .
P6 Cu2 H1 128.0(17) .
P4 Cu2 H1 99.1(17) .
Cu3 Cu2 H1 40.5(17) .
Cu1 Cu2 H1 38.5(17) .
C2 Cu3 P2 114.29(16) .
C2 Cu3 P3 115.28(15) .
P2 Cu3 P3 107.87(5) .
C2 Cu3 Cu2 74.83(16) .
P2 Cu3 Cu2 147.87(4) .
P3 Cu3 Cu2 93.79(4) .
C2 Cu3 Cu1 104.88(15) .
P2 Cu3 Cu1 91.96(3) .
P3 Cu3 Cu1 120.58(4) .
Cu2 Cu3 Cu1 56.18(2) .
C2 Cu3 H1 109.3(16) .
P2 Cu3 H1 113.7(17) .
P3 Cu3 H1 95.0(16) .
Cu2 Cu3 H1 39.0(16) .
Cu1 Cu3 H1 28.5(16) .
C9 P1 C15 104.1(2) .
C9 P1 C3 104.2(2) .
C15 P1 C3 103.0(2) .
C9 P1 Cu1 113.38(15) .
C15 P1 Cu1 115.39(15) .
C3 P1 Cu1 115.43(15) .
C21 P2 C4 102.2(2) .
C21 P2 C3 102.2(2) .
C4 P2 C3 104.7(2) .
C21 P2 Cu3 118.91(17) .
C4 P2 Cu3 110.70(16) .
C3 P2 Cu3 116.35(15) .
C27 P3 C7 103.8(2) .
C27 P3 C8 105.0(2) .
C7 P3 C8 98.7(2) .
C27 P3 Cu3 117.54(19) .
C7 P3 Cu3 119.19(16) .
C8 P3 Cu3 110.20(15) .
C39 P4 C33 105.0(2) .
C39 P4 C8 105.6(2) .
C33 P4 C8 102.8(2) .
C39 P4 Cu2 112.17(16) .
C33 P4 Cu2 120.64(18) .
C8 P4 Cu2 109.37(16) .
C46 P5 C52 103.7(2) .
C46 P5 C45 102.7(2) .
C52 P5 C45 106.2(2) .
C46 P5 Cu1 117.42(17) .
C52 P5 Cu1 112.68(16) .
C45 P5 Cu1 112.95(15) .
C60 P6 C45 105.8(2) .
C60 P6 C58 103.2(2) .
C45 P6 C58 105.1(2) .
C60 P6 Cu2 119.06(15) .
C45 P6 Cu2 111.98(15) .
C58 P6 Cu2 110.53(15) .
F6 P7 F5 90.2(2) .
F6 P7 F3 90.4(2) .
F5 P7 F3 179.3(2) .
F6 P7 F4 89.9(3) .
F5 P7 F4 90.4(3) .
F3 P7 F4 89.8(2) .
F6 P7 F2 92.1(3) .
F5 P7 F2 90.2(2) .
F3 P7 F2 89.6(2) .
F4 P7 F2 177.9(3) .
F6 P7 F1 178.8(3) .
F5 P7 F1 89.9(2) .
F3 P7 F1 89.5(2) .
F4 P7 F1 88.9(3) .
F2 P7 F1 89.1(2) .
F11 P8 F8 100.6(6) .
F11 P8 F9 177.2(6) .
F8 P8 F9 82.2(6) .
F11 P8 F10 89.6(5) .
F8 P8 F10 169.8(5) .
F9 P8 F10 87.6(6) .
F11 P8 F7 88.4(4) .
F8 P8 F7 89.9(3) .
F9 P8 F7 91.5(6) .
F10 P8 F7 89.5(3) .
F11 P8 F12 88.8(4) .
F8 P8 F12 88.8(3) .
F9 P8 F12 91.4(5) .
F10 P8 F12 92.4(3) .
F7 P8 F12 176.7(4) .
C1 N1 C66 176.5(5) .
C2 N2 C74 175.0(6) .
N1 C1 Cu1 174.8(4) .
N2 C2 Cu3 171.7(5) .
P1 C3 P2 111.0(2) .
P1 C3 H3A 109.4 .
P2 C3 H3A 109.4 .
P1 C3 H3B 109.4 .
P2 C3 H3B 109.4 .
H3A C3 H3B 108.0 .
C5 C4 P2 110.2(3) .
C5 C4 H4A 109.6 .
P2 C4 H4A 109.6 .
C5 C4 H4B 109.6 .
P2 C4 H4B 109.6 .
H4A C4 H4B 108.1 .
C6 C5 C4 113.4(4) .
C6 C5 H5A 108.9 .
C4 C5 H5A 108.9 .
C6 C5 H5B 108.9 .
C4 C5 H5B 108.9 .
H5A C5 H5B 107.7 .
C5 C6 C7 114.9(4) .
C5 C6 H6A 108.5 .
C7 C6 H6A 108.5 .
C5 C6 H6B 108.5 .
C7 C6 H6B 108.5 .
H6A C6 H6B 107.5 .
C6 C7 P3 115.7(4) .
C6 C7 H7A 108.3 .
P3 C7 H7A 108.3 .
C6 C7 H7B 108.3 .
P3 C7 H7B 108.3 .
H7A C7 H7B 107.4 .
P3 C8 P4 111.8(3) .
P3 C8 H8A 109.3 .
P4 C8 H8A 109.3 .
P3 C8 H8B 109.3 .
P4 C8 H8B 109.3 .
H8A C8 H8B 107.9 .
C14 C9 C10 119.2(5) .
C14 C9 P1 118.7(4) .
C10 C9 P1 120.9(4) .
C9 C10 C11 119.0(5) .
C9 C10 H10 120.5 .
C11 C10 H10 120.5 .
C12 C11 C10 120.4(6) .
C12 C11 H11 119.8 .
C10 C11 H11 119.8 .
C13 C12 C11 120.1(5) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C12 C13 C14 120.4(6) .
C12 C13 H13 119.8 .
C14 C13 H13 119.8 .
C13 C14 C9 120.8(6) .
C13 C14 H14 119.6 .
C9 C14 H14 119.6 .
C20 C15 C16 119.0(4) .
C20 C15 P1 119.9(3) .
C16 C15 P1 121.1(4) .
C17 C16 C15 120.0(5) .
C17 C16 H16 120.0 .
C15 C16 H16 120.0 .
C16 C17 C18 120.8(5) .
C16 C17 H17 119.6 .
C18 C17 H17 119.6 .
C17 C18 C19 119.7(5) .
C17 C18 H18 120.1 .
C19 C18 H18 120.1 .
C20 C19 C18 119.9(5) .
C20 C19 H19 120.1 .
C18 C19 H19 120.1 .
C19 C20 C15 120.6(5) .
C19 C20 H20 119.7 .
C15 C20 H20 119.7 .
C22 C21 C26 119.1(5) .
C22 C21 P2 122.1(4) .
C26 C21 P2 118.8(5) .
C21 C22 C23 120.0(6) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C24 C23 C22 121.6(6) .
C24 C23 H23 119.2 .
C22 C23 H23 119.2 .
C23 C24 C25 118.8(6) .
C23 C24 H24 120.6 .
C25 C24 H24 120.6 .
C24 C25 C26 120.9(7) .
C24 C25 H25 119.5 .
C26 C25 H25 119.5 .
C21 C26 C25 119.5(6) .
C21 C26 H26 120.2 .
C25 C26 H26 120.2 .
C28 C27 C32 117.9(5) .
C28 C27 P3 119.3(4) .
C32 C27 P3 122.7(4) .
C27 C28 C29 121.8(7) .
C27 C28 H28 119.1 .
C29 C28 H28 119.1 .
C30 C29 C28 119.3(7) .
C30 C29 H29 120.4 .
C28 C29 H29 120.4 .
C29 C30 C31 120.3(6) .
C29 C30 H30 119.8 .
C31 C30 H30 119.8 .
C30 C31 C32 120.4(7) .
C30 C31 H31 119.8 .
C32 C31 H31 119.8 .
C27 C32 C31 120.2(7) .
C27 C32 H32 119.9 .
C31 C32 H32 119.9 .
C38 C33 C34 120.9(5) .
C38 C33 P4 121.7(4) .
C34 C33 P4 117.4(4) .
C33 C34 C35 117.5(6) .
C33 C34 H34 121.3 .
C35 C34 H34 121.3 .
C36 C35 C34 120.5(6) .
C36 C35 H35 119.8 .
C34 C35 H35 119.8 .
C37 C36 C35 120.6(6) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C38 C37 C36 120.4(6) .
C38 C37 H37 119.8 .
C36 C37 H37 119.8 .
C37 C38 C33 120.1(6) .
C37 C38 H38 120.0 .
C33 C38 H38 120.0 .
C40 C39 C44 117.8(5) .
C40 C39 P4 124.7(4) .
C44 C39 P4 117.4(4) .
C39 C40 C41 120.8(5) .
C39 C40 H40 119.6 .
C41 C40 H40 119.6 .
C42 C41 C40 119.5(6) .
C42 C41 H41 120.3 .
C40 C41 H41 120.3 .
C43 C42 C41 120.9(6) .
C43 C42 H42 119.6 .
C41 C42 H42 119.6 .
C42 C43 C44 118.9(6) .
C42 C43 H43 120.5 .
C44 C43 H43 120.5 .
C43 C44 C39 122.0(5) .
C43 C44 H44 119.0 .
C39 C44 H44 119.0 .
P6 C45 P5 110.9(2) .
P6 C45 H45A 109.5 .
P5 C45 H45A 109.5 .
P6 C45 H45B 109.5 .
P5 C45 H45B 109.5 .
H45A C45 H45B 108.0 .
C47 C46 C51 120.2(5) .
C47 C46 P5 123.1(4) .
C51 C46 P5 116.6(4) .
C46 C47 C48 120.1(6) .
C46 C47 H47 119.9 .
C48 C47 H47 119.9 .
C49 C48 C47 119.7(7) .
C49 C48 H48 120.1 .
C47 C48 H48 120.1 .
C48 C49 C50 121.3(6) .
C48 C49 H49 119.4 .
C50 C49 H49 119.4 .
C49 C50 C51 118.9(6) .
C49 C50 H50 120.6 .
C51 C50 H50 120.6 .
C46 C51 C50 119.8(6) .
C46 C51 H51 120.1 .
C50 C51 H51 120.1 .
C53 C52 C57 118.6(4) .
C53 C52 P5 125.0(4) .
C57 C52 P5 116.4(3) .
C52 C53 C54 119.7(5) .
C52 C53 H53 120.1 .
C54 C53 H53 120.1 .
C55 C54 C53 121.1(6) .
C55 C54 H54 119.5 .
C53 C54 H54 119.5 .
C56 C55 C54 119.7(5) .
C56 C55 H55 120.1 .
C54 C55 H55 120.1 .
C55 C56 C57 120.2(5) .
C55 C56 H56 119.9 .
C57 C56 H56 119.9 .
C56 C57 C52 120.6(5) .
C56 C57 H57 119.7 .
C52 C57 H57 119.7 .
C59 C58 P6 116.4(3) .
C59 C58 H58A 108.2 .
P6 C58 H58A 108.2 .
C59 C58 H58B 108.2 .
P6 C58 H58B 108.2 .
H58A C58 H58B 107.3 .
C59 C59 C58 111.8(5) 2_776
C59 C59 H59A 109.2 2_776
C58 C59 H59A 109.2 .
C59 C59 H59B 109.2 2_776
C58 C59 H59B 109.2 .
H59A C59 H59B 107.9 .
C65 C60 C61 118.1(4) .
C65 C60 P6 123.7(4) .
C61 C60 P6 118.1(4) .
C62 C61 C60 120.9(5) .
C62 C61 H61 119.6 .
C60 C61 H61 119.6 .
C63 C62 C61 120.1(5) .
C63 C62 H62 120.0 .
C61 C62 H62 120.0 .
C64 C63 C62 119.9(5) .
C64 C63 H63 120.1 .
C62 C63 H63 120.1 .
C63 C64 C65 120.3(5) .
C63 C64 H64 119.9 .
C65 C64 H64 119.9 .
C64 C65 C60 120.8(5) .
C64 C65 H65 119.6 .
C60 C65 H65 119.6 .
N1 C66 C68 106.8(4) .
N1 C66 C67 107.1(4) .
C68 C66 C67 112.1(5) .
N1 C66 C69 106.4(5) .
C68 C66 C69 112.0(7) .
C67 C66 C69 112.0(6) .
C66 C67 H67A 109.5 .
C66 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C66 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C66 C68 H68A 109.5 .
C66 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C66 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C66 C69 H69A 109.5 .
C66 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C66 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C75 C74 C77 121.9(13) .
C75 C74 N2 110.0(7) .
C77 C74 N2 109.6(6) .
C75 C74 C76 107.9(14) .
C77 C74 C76 101.0(12) .
N2 C74 C76 104.8(6) .
C74 C75 H75A 109.5 .
C74 C75 H75B 109.5 .
H75A C75 H75B 109.5 .
C74 C75 H75C 109.5 .
H75A C75 H75C 109.5 .
H75B C75 H75C 109.5 .
C74 C76 H76A 109.5 .
C74 C76 H76B 109.5 .
H76A C76 H76B 109.5 .
C74 C76 H76C 109.5 .
H76A C76 H76C 109.5 .
H76B C76 H76C 109.5 .
C74 C77 H77A 109.5 .
C74 C77 H77B 109.5 .
H77A C77 H77B 109.5 .
C74 C77 H77C 109.5 .
H77A C77 H77C 109.5 .
H77B C77 H77C 109.5 .
N3 C78 C79 177.2(10) .
C78 C79 H79A 109.5 .
C78 C79 H79B 109.5 .
H79A C79 H79B 109.5 .
C78 C79 H79C 109.5 .
H79A C79 H79C 109.5 .
H79B C79 H79C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.945(5) .
Cu1 P1 2.2673(13) .
Cu1 P5 2.2875(15) .
Cu1 Cu2 2.6814(9) .
Cu1 Cu3 3.0279(11) .
Cu1 H1 1.72(5) .
Cu2 P6 2.2253(14) .
Cu2 P4 2.2415(14) .
Cu2 Cu3 2.6133(9) .
Cu2 H1 1.67(5) .
Cu3 C2 1.940(5) .
Cu3 P2 2.2693(14) .
Cu3 P3 2.3166(14) .
Cu3 H1 1.73(5) .
P1 C9 1.825(5) .
P1 C15 1.825(5) .
P1 C3 1.838(5) .
P2 C21 1.833(5) .
P2 C4 1.844(5) .
P2 C3 1.847(5) .
P3 C27 1.825(5) .
P3 C7 1.837(5) .
P3 C8 1.837(5) .
P4 C39 1.821(5) .
P4 C33 1.825(5) .
P4 C8 1.838(5) .
P5 C46 1.837(5) .
P5 C52 1.837(5) .
P5 C45 1.842(4) .
P6 C60 1.821(5) .
P6 C45 1.829(5) .
P6 C58 1.844(5) .
P7 F6 1.576(4) .
P7 F5 1.590(4) .
P7 F3 1.594(3) .
P7 F4 1.598(5) .
P7 F2 1.598(4) .
P7 F1 1.603(4) .
P8 F11 1.476(6) .
P8 F8 1.518(5) .
P8 F9 1.538(8) .
P8 F10 1.540(5) .
P8 F7 1.581(5) .
P8 F12 1.600(5) .
N1 C1 1.158(6) .
N1 C66 1.469(6) .
N2 C2 1.140(6) .
N2 C74 1.464(7) .
N3 C78 1.115(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.553(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.522(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.549(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.386(7) .
C9 C10 1.396(7) .
C10 C11 1.406(7) .
C10 H10 0.9500 .
C11 C12 1.376(9) .
C11 H11 0.9500 .
C12 C13 1.366(9) .
C12 H12 0.9500 .
C13 C14 1.381(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C20 1.398(7) .
C15 C16 1.405(6) .
C16 C17 1.384(7) .
C16 H16 0.9500 .
C17 C18 1.386(8) .
C17 H17 0.9500 .
C18 C19 1.395(8) .
C18 H18 0.9500 .
C19 C20 1.391(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.378(7) .
C21 C26 1.382(8) .
C22 C23 1.389(8) .
C22 H22 0.9500 .
C23 C24 1.343(10) .
C23 H23 0.9500 .
C24 C25 1.382(11) .
C24 H24 0.9500 .
C25 C26 1.391(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.381(8) .
C27 C32 1.389(8) .
C28 C29 1.393(8) .
C28 H28 0.9500 .
C29 C30 1.366(11) .
C29 H29 0.9500 .
C30 C31 1.369(11) .
C30 H30 0.9500 .
C31 C32 1.396(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.398(7) .
C33 C34 1.400(8) .
C34 C35 1.418(8) .
C34 H34 0.9500 .
C35 C36 1.385(10) .
C35 H35 0.9500 .
C36 C37 1.373(10) .
C36 H36 0.9500 .
C37 C38 1.372(8) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.383(7) .
C39 C44 1.405(7) .
C40 C41 1.405(8) .
C40 H40 0.9500 .
C41 C42 1.393(9) .
C41 H41 0.9500 .
C42 C43 1.369(9) .
C42 H42 0.9500 .
C43 C44 1.392(8) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.377(7) .
C46 C51 1.382(8) .
C47 C48 1.386(9) .
C47 H47 0.9500 .
C48 C49 1.367(11) .
C48 H48 0.9500 .
C49 C50 1.381(10) .
C49 H49 0.9500 .
C50 C51 1.403(8) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.387(7) .
C52 C57 1.399(7) .
C53 C54 1.396(8) .
C53 H53 0.9500 .
C54 C55 1.372(9) .
C54 H54 0.9500 .
C55 C56 1.370(8) .
C55 H55 0.9500 .
C56 C57 1.392(7) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.523(6) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C59 1.510(9) 2_776
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C65 1.392(7) .
C60 C61 1.393(6) .
C61 C62 1.380(7) .
C61 H61 0.9500 .
C62 C63 1.376(8) .
C62 H62 0.9500 .
C63 C64 1.376(8) .
C63 H63 0.9500 .
C64 C65 1.377(7) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 C68 1.499(8) .
C66 C67 1.511(8) .
C66 C69 1.514(9) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C74 C75 1.331(14) .
C74 C77 1.399(10) .
C74 C76 1.568(16) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.470(13) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 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_4
C9 P1 C3 P2 -176.1(2) .
C15 P1 C3 P2 75.5(3) .
Cu1 P1 C3 P2 -51.1(3) .
C21 P2 C3 P1 161.8(3) .
C4 P2 C3 P1 -91.9(3) .
Cu3 P2 C3 P1 30.6(3) .
C21 P2 C4 C5 -70.7(4) .
C3 P2 C4 C5 -176.9(3) .
Cu3 P2 C4 C5 56.9(4) .
P2 C4 C5 C6 -123.0(4) .
C4 C5 C6 C7 56.9(5) .
C5 C6 C7 P3 46.7(5) .
C27 P3 C7 C6 60.8(4) .
C8 P3 C7 C6 168.7(3) .
Cu3 P3 C7 C6 -72.3(4) .
C27 P3 C8 P4 -84.0(3) .
C7 P3 C8 P4 169.2(2) .
Cu3 P3 C8 P4 43.6(3) .
C39 P4 C8 P3 -166.6(2) .
C33 P4 C8 P3 83.7(3) .
Cu2 P4 C8 P3 -45.7(3) .
C15 P1 C9 C14 -45.6(4) .
C3 P1 C9 C14 -153.2(4) .
Cu1 P1 C9 C14 80.5(4) .
C15 P1 C9 C10 146.8(4) .
C3 P1 C9 C10 39.3(5) .
Cu1 P1 C9 C10 -87.0(4) .
C14 C9 C10 C11 1.9(8) .
P1 C9 C10 C11 169.4(4) .
C9 C10 C11 C12 -0.3(9) .
C10 C11 C12 C13 -1.3(10) .
C11 C12 C13 C14 1.3(10) .
C12 C13 C14 C9 0.4(9) .
C10 C9 C14 C13 -2.0(8) .
P1 C9 C14 C13 -169.8(5) .
C9 P1 C15 C20 128.2(4) .
C3 P1 C15 C20 -123.3(4) .
Cu1 P1 C15 C20 3.4(4) .
C9 P1 C15 C16 -55.2(4) .
C3 P1 C15 C16 53.3(4) .
Cu1 P1 C15 C16 179.9(3) .
C20 C15 C16 C17 1.1(7) .
P1 C15 C16 C17 -175.5(4) .
C15 C16 C17 C18 -0.4(8) .
C16 C17 C18 C19 -0.7(9) .
C17 C18 C19 C20 1.2(8) .
C18 C19 C20 C15 -0.5(7) .
C16 C15 C20 C19 -0.7(7) .
P1 C15 C20 C19 176.0(4) .
C4 P2 C21 C22 -73.2(5) .
C3 P2 C21 C22 35.0(5) .
Cu3 P2 C21 C22 164.6(4) .
C4 P2 C21 C26 103.4(5) .
C3 P2 C21 C26 -148.4(5) .
Cu3 P2 C21 C26 -18.8(6) .
C26 C21 C22 C23 1.2(10) .
P2 C21 C22 C23 177.8(5) .
C21 C22 C23 C24 -2.5(11) .
C22 C23 C24 C25 1.9(13) .
C23 C24 C25 C26 0.0(15) .
C22 C21 C26 C25 0.6(12) .
P2 C21 C26 C25 -176.2(7) .
C24 C25 C26 C21 -1.2(15) .
C7 P3 C27 C28 -128.2(4) .
C8 P3 C27 C28 128.7(4) .
Cu3 P3 C27 C28 5.8(5) .
C7 P3 C27 C32 51.3(5) .
C8 P3 C27 C32 -51.9(5) .
Cu3 P3 C27 C32 -174.8(4) .
C32 C27 C28 C29 -0.2(9) .
P3 C27 C28 C29 179.3(5) .
C27 C28 C29 C30 2.0(10) .
C28 C29 C30 C31 -3.2(10) .
C29 C30 C31 C32 2.6(10) .
C28 C27 C32 C31 -0.4(8) .
P3 C27 C32 C31 -179.9(5) .
C30 C31 C32 C27 -0.8(10) .
C39 P4 C33 C38 -41.5(5) .
C8 P4 C33 C38 68.7(4) .
Cu2 P4 C33 C38 -169.2(3) .
C39 P4 C33 C34 137.9(4) .
C8 P4 C33 C34 -111.8(4) .
Cu2 P4 C33 C34 10.2(4) .
C38 C33 C34 C35 -0.9(8) .
P4 C33 C34 C35 179.6(4) .
C33 C34 C35 C36 0.0(9) .
C34 C35 C36 C37 0.7(10) .
C35 C36 C37 C38 -0.5(10) .
C36 C37 C38 C33 -0.4(9) .
C34 C33 C38 C37 1.2(8) .
P4 C33 C38 C37 -179.4(4) .
C33 P4 C39 C40 110.7(5) .
C8 P4 C39 C40 2.5(5) .
Cu2 P4 C39 C40 -116.5(4) .
C33 P4 C39 C44 -73.4(4) .
C8 P4 C39 C44 178.3(4) .
Cu2 P4 C39 C44 59.3(4) .
C44 C39 C40 C41 1.4(8) .
P4 C39 C40 C41 177.3(5) .
C39 C40 C41 C42 -2.1(10) .
C40 C41 C42 C43 1.4(10) .
C41 C42 C43 C44 -0.1(10) .
C42 C43 C44 C39 -0.6(9) .
C40 C39 C44 C43 -0.1(8) .
P4 C39 C44 C43 -176.2(5) .
C60 P6 C45 P5 -178.5(2) .
C58 P6 C45 P5 72.7(3) .
Cu2 P6 C45 P5 -47.3(3) .
C46 P5 C45 P6 153.4(2) .
C52 P5 C45 P6 -98.1(3) .
Cu1 P5 C45 P6 25.9(3) .
C52 P5 C46 C47 -3.3(5) .
C45 P5 C46 C47 107.1(5) .
Cu1 P5 C46 C47 -128.3(4) .
C52 P5 C46 C51 174.4(4) .
C45 P5 C46 C51 -75.2(4) .
Cu1 P5 C46 C51 49.4(4) .
C51 C46 C47 C48 -0.7(9) .
P5 C46 C47 C48 177.0(5) .
C46 C47 C48 C49 -0.5(11) .
C47 C48 C49 C50 1.3(12) .
C48 C49 C50 C51 -0.9(11) .
C47 C46 C51 C50 1.1(8) .
P5 C46 C51 C50 -176.7(4) .
C49 C50 C51 C46 -0.3(9) .
C46 P5 C52 C53 87.0(5) .
C45 P5 C52 C53 -20.8(5) .
Cu1 P5 C52 C53 -145.0(5) .
C46 P5 C52 C57 -92.6(4) .
C45 P5 C52 C57 159.5(4) .
Cu1 P5 C52 C57 35.4(4) .
C57 C52 C53 C54 1.6(9) .
P5 C52 C53 C54 -178.1(5) .
C52 C53 C54 C55 -2.0(11) .
C53 C54 C55 C56 1.4(11) .
C54 C55 C56 C57 -0.4(10) .
C55 C56 C57 C52 0.1(8) .
C53 C52 C57 C56 -0.7(8) .
P5 C52 C57 C56 179.0(4) .
C60 P6 C58 C59 -39.8(4) .
C45 P6 C58 C59 70.9(4) .
Cu2 P6 C58 C59 -168.1(3) .
P6 C58 C59 C59 -177.0(5) 2_776
C45 P6 C60 C65 -17.9(5) .
C58 P6 C60 C65 92.2(4) .
Cu2 P6 C60 C65 -145.0(4) .
C45 P6 C60 C61 164.0(4) .
C58 P6 C60 C61 -85.9(4) .
Cu2 P6 C60 C61 37.0(4) .
C65 C60 C61 C62 -0.6(7) .
P6 C60 C61 C62 177.6(4) .
C60 C61 C62 C63 0.1(8) .
C61 C62 C63 C64 0.2(9) .
C62 C63 C64 C65 -0.1(9) .
C63 C64 C65 C60 -0.5(8) .
C61 C60 C65 C64 0.8(7) .
P6 C60 C65 C64 -177.3(4) .
