#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:32:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179250 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/70/4317056.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_4317056
loop_
_publ_author_name
'William T. Eckenhoff'
'Tomislav Pintauer'
_publ_section_title
;
 Structural Comparison of Copper(I) and Copper(II) Complexes with
 Tris(2-pyridylmethyl)amine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10617
_journal_page_last               10626
_journal_paper_doi               10.1021/ic1016142
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C36 H33 Cu N4 P, C24 H20 B'
_chemical_formula_sum            'C60 H53 B Cu N4 P'
_chemical_formula_weight         935.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.338(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2072(3)
_cell_length_b                   17.0383(5)
_cell_length_c                   24.7029(7)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7725
_cell_measurement_theta_min      2.3115
_cell_volume                     4715.8(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for Windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and Ω Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71137
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.65
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         12449
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0418
_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)+(0.1000P)²+0.7654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                10166
_reflns_number_total             12449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016142_si_002_06.cif
_cod_data_source_block           '[Cu(TPMA)PPh3][BPh4]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4317056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.765857(18) 0.233761(12) 0.099183(8) 0.02306(8) Uani 1 1 d . . .
P1 P 0.61543(4) 0.27045(2) 0.047288(17) 0.01970(10) Uani 1 1 d . . .
N2 N 0.73525(13) 0.16004(9) 0.16380(6) 0.0244(3) Uani 1 1 d . . .
N3 N 0.89449(13) 0.32299(9) 0.11017(6) 0.0246(3) Uani 1 1 d . . .
N1 N 0.93290(12) 0.16505(8) 0.09789(5) 0.0207(3) Uani 1 1 d . . .
C7 C 1.02786(15) 0.21926(10) 0.08132(7) 0.0244(3) Uani 1 1 d . . .
H7A H 1.0315 0.2197 0.0413 0.029 Uiso 1 1 calc R . .
H7B H 1.1056 0.2001 0.0958 0.029 Uiso 1 1 calc R . .
C2 C 0.83194(16) 0.11789(10) 0.17871(6) 0.0242(3) Uani 1 1 d . . .
C8 C 1.00763(15) 0.30182(10) 0.10117(6) 0.0231(3) Uani 1 1 d . . .
C11 C 0.96161(19) 0.45570(11) 0.12419(8) 0.0345(4) Uani 1 1 d . . .
H11 H 0.9426 0.5092 0.1304 0.041 Uiso 1 1 calc R . .
C6 C 0.62983(17) 0.14023(12) 0.18468(8) 0.0311(4) Uani 1 1 d . . .
H6 H 0.5613 0.1701 0.1746 0.037 Uiso 1 1 calc R . .
C1 C 0.94818(15) 0.14605(11) 0.15635(7) 0.0250(3) Uani 1 1 d . . .
H1A H 0.9755 0.1933 0.1764 0.030 Uiso 1 1 calc R . .
H1B H 1.0097 0.1048 0.1612 0.030 Uiso 1 1 calc R . .
C3 C 0.82511(19) 0.05439(11) 0.21347(8) 0.0339(4) Uani 1 1 d . . .
H3 H 0.8947 0.0252 0.2230 0.041 Uiso 1 1 calc R . .
C10 C 1.07897(19) 0.43219(12) 0.11740(8) 0.0355(4) Uani 1 1 d . . .
H10 H 1.1422 0.4691 0.1205 0.043 Uiso 1 1 calc R . .
C9 C 1.10263(17) 0.35412(12) 0.10595(8) 0.0312(4) Uani 1 1 d . . .
H9 H 1.1823 0.3367 0.1015 0.037 Uiso 1 1 calc R . .
C12 C 0.87340(18) 0.39932(11) 0.12171(7) 0.0300(4) Uani 1 1 d . . .
H12 H 0.7937 0.4149 0.1284 0.036 Uiso 1 1 calc R . .
C5 C 0.6166(2) 0.07815(12) 0.22022(8) 0.0374(5) Uani 1 1 d . . .
H5 H 0.5409 0.0663 0.2346 0.045 Uiso 1 1 calc R . .
C4 C 0.7155(2) 0.03396(12) 0.23427(8) 0.0410(5) Uani 1 1 d . . .
H4 H 0.7088 -0.0098 0.2578 0.049 Uiso 1 1 calc R . .
N4 N 0.77981(14) 0.11039(10) -0.00122(7) 0.0318(3) Uani 1 1 d . . .
C14 C 0.89907(15) 0.10292(10) 0.00747(7) 0.0238(3) Uani 1 1 d . . .
C13 C 0.93796(16) 0.09124(10) 0.06576(7) 0.0253(3) Uani 1 1 d . . .
H13A H 0.8859 0.0514 0.0824 0.030 Uiso 1 1 calc R . .
H13B H 1.0207 0.0708 0.0671 0.030 Uiso 1 1 calc R . .
C18 C 0.7390(2) 0.12245(12) -0.05169(8) 0.0365(4) Uani 1 1 d . . .
H18 H 0.6552 0.1273 -0.0577 0.044 Uiso 1 1 calc R . .
C16 C 0.9315(2) 0.11943(13) -0.08769(9) 0.0459(6) Uani 1 1 d . . .
H16 H 0.9833 0.1224 -0.1175 0.055 Uiso 1 1 calc R . .
C15 C 0.97838(19) 0.10569(12) -0.03431(9) 0.0365(5) Uani 1 1 d . . .
H15 H 1.0616 0.0987 -0.0278 0.044 Uiso 1 1 calc R . .
C17 C 0.8117(2) 0.12817(12) -0.09526(9) 0.0395(5) Uani 1 1 d . . .
H17 H 0.7788 0.1381 -0.1304 0.047 Uiso 1 1 calc R . .
C25 C 0.49231(14) 0.20248(10) 0.03373(6) 0.0214(3) Uani 1 1 d . . .
C26 C 0.38132(16) 0.22722(10) 0.01238(8) 0.0251(3) Uani 1 1 d . . .
H26 H 0.3678 0.2812 0.0050 0.030 Uiso 1 1 calc R . .
C30 C 0.50970(15) 0.12303(10) 0.04522(7) 0.0247(3) Uani 1 1 d . . .
H30 H 0.5843 0.1057 0.0598 0.030 Uiso 1 1 calc R . .
C19 C 0.54017(15) 0.35262(10) 0.07988(7) 0.0225(3) Uani 1 1 d . . .
C31 C 0.65645(15) 0.30813(10) -0.01908(6) 0.0218(3) Uani 1 1 d . . .
C36 C 0.59046(17) 0.29716(11) -0.06743(7) 0.0290(4) Uani 1 1 d . . .
H36 H 0.5151 0.2717 -0.0669 0.035 Uiso 1 1 calc R . .
C24 C 0.47929(15) 0.41171(10) 0.05170(7) 0.0243(3) Uani 1 1 d . . .
H24 H 0.4766 0.4112 0.0132 0.029 Uiso 1 1 calc R . .
C28 C 0.31010(17) 0.09385(11) 0.01354(8) 0.0306(4) Uani 1 1 d . . .
H28 H 0.2484 0.0568 0.0063 0.037 Uiso 1 1 calc R . .
C27 C 0.29173(16) 0.17311(11) 0.00213(8) 0.0294(4) Uani 1 1 d . . .
H27 H 0.2172 0.1900 -0.0128 0.035 Uiso 1 1 calc R . .
C34 C 0.74435(19) 0.36114(11) -0.11767(8) 0.0343(4) Uani 1 1 d . . .
H34 H 0.7746 0.3785 -0.1512 0.041 Uiso 1 1 calc R . .
C20 C 0.5435(2) 0.35473(12) 0.13635(8) 0.0356(4) Uani 1 1 d . . .
H20 H 0.5850 0.3149 0.1560 0.043 Uiso 1 1 calc R . .
C33 C 0.80930(18) 0.37339(13) -0.07021(9) 0.0371(5) Uani 1 1 d . . .
H33 H 0.8838 0.4000 -0.0709 0.044 Uiso 1 1 calc R . .
C22 C 0.4263(2) 0.47213(12) 0.13547(8) 0.0383(5) Uani 1 1 d . . .
H22 H 0.3870 0.5128 0.1544 0.046 Uiso 1 1 calc R . .
C32 C 0.76542(17) 0.34677(12) -0.02142(8) 0.0325(4) Uani 1 1 d . . .
H32 H 0.8108 0.3551 0.0110 0.039 Uiso 1 1 calc R . .
C35 C 0.6352(2) 0.32357(12) -0.11610(7) 0.0344(4) Uani 1 1 d . . .
H35 H 0.5902 0.3157 -0.1487 0.041 Uiso 1 1 calc R . .
C23 C 0.42261(16) 0.47133(11) 0.07947(8) 0.0293(4) Uani 1 1 d . . .
H23 H 0.3813 0.5115 0.0600 0.035 Uiso 1 1 calc R . .
C29 C 0.41900(16) 0.06919(10) 0.03549(7) 0.0281(4) Uani 1 1 d . . .
H29 H 0.4313 0.0153 0.0438 0.034 Uiso 1 1 calc R . .
C21 C 0.4867(2) 0.41440(14) 0.16413(8) 0.0458(6) Uani 1 1 d . . .
H21 H 0.4893 0.4154 0.2026 0.055 Uiso 1 1 calc R . .
C55 C 0.08575(16) 0.26239(9) 0.29262(7) 0.0213(3) Uani 1 1 d . . .
C56 C 0.07746(16) 0.33854(10) 0.27145(7) 0.0264(3) Uani 1 1 d . . .
H56 H 0.1481 0.3692 0.2695 0.032 Uiso 1 1 calc R . .
C37 C 0.20535(15) 0.17025(10) 0.36575(7) 0.0219(3) Uani 1 1 d . . .
C42 C 0.12011(15) 0.18502(10) 0.40546(7) 0.0241(3) Uani 1 1 d . . .
H42 H 0.0605 0.2235 0.3984 0.029 Uiso 1 1 calc R . .
C60 C -0.02253(16) 0.22073(10) 0.29383(7) 0.0245(3) Uani 1 1 d . . .
H60 H -0.0218 0.1687 0.3076 0.029 Uiso 1 1 calc R . .
C43 C 0.31820(16) 0.28600(11) 0.32057(7) 0.0253(3) Uani 1 1 d . . .
C50 C 0.27558(16) 0.19782(11) 0.20732(7) 0.0263(3) Uani 1 1 d . . .
H50 H 0.2875 0.2530 0.2057 0.032 Uiso 1 1 calc R . .
C58 C -0.13513(17) 0.32808(11) 0.25522(7) 0.0289(4) Uani 1 1 d . . .
H58 H -0.2087 0.3501 0.2428 0.035 Uiso 1 1 calc R . .
C49 C 0.24060(14) 0.16424(10) 0.25658(7) 0.0229(3) Uani 1 1 d . . .
C57 C -0.03067(18) 0.37136(11) 0.25306(8) 0.0307(4) Uani 1 1 d . . .
H57 H -0.0324 0.4233 0.2391 0.037 Uiso 1 1 calc R . .
C41 C 0.11989(17) 0.14510(11) 0.45506(7) 0.0280(4) Uani 1 1 d . . .
H41 H 0.0614 0.1574 0.4810 0.034 Uiso 1 1 calc R . .
C51 C 0.29342(16) 0.15338(12) 0.16076(7) 0.0281(4) Uani 1 1 d . . .
H51 H 0.3191 0.1783 0.1287 0.034 Uiso 1 1 calc R . .
C59 C -0.13120(16) 0.25263(11) 0.27557(7) 0.0269(3) Uani 1 1 d . . .
H59 H -0.2023 0.2224 0.2772 0.032 Uiso 1 1 calc R . .
C44 C 0.29934(19) 0.34716(12) 0.35752(8) 0.0350(4) Uani 1 1 d . . .
H44 H 0.2247 0.3497 0.3749 0.042 Uiso 1 1 calc R . .
C38 C 0.29089(15) 0.11283(11) 0.37983(7) 0.0270(3) Uani 1 1 d . . .
H38 H 0.3519 0.1016 0.3549 0.032 Uiso 1 1 calc R . .
C47 C 0.51744(18) 0.34213(14) 0.30951(9) 0.0427(5) Uani 1 1 d . . .
H47 H 0.5930 0.3396 0.2929 0.051 Uiso 1 1 calc R . .
C54 C 0.22081(17) 0.08293(11) 0.25507(7) 0.0297(4) Uani 1 1 d . . .
H54 H 0.1957 0.0574 0.2870 0.036 Uiso 1 1 calc R . .
C46 C 0.4943(2) 0.40205(14) 0.34534(9) 0.0434(5) Uani 1 1 d . . .
H46 H 0.5528 0.4411 0.3530 0.052 Uiso 1 1 calc R . .
C40 C 0.20430(17) 0.08779(11) 0.46652(7) 0.0305(4) Uani 1 1 d . . .
H40 H 0.2034 0.0599 0.4998 0.037 Uiso 1 1 calc R . .
C39 C 0.29036(17) 0.07172(11) 0.42848(8) 0.0307(4) Uani 1 1 d . . .
H39 H 0.3490 0.0326 0.4357 0.037 Uiso 1 1 calc R . .
C53 C 0.23656(18) 0.03786(11) 0.20836(8) 0.0330(4) Uani 1 1 d . . .
H53 H 0.2216 -0.0170 0.2091 0.040 Uiso 1 1 calc R . .
C48 C 0.43116(17) 0.28516(13) 0.29730(8) 0.0338(4) Uani 1 1 d . . .
H48 H 0.4496 0.2446 0.2725 0.041 Uiso 1 1 calc R . .
C52 C 0.27386(17) 0.07308(12) 0.16108(8) 0.0320(4) Uani 1 1 d . . .
H52 H 0.2858 0.0427 0.1294 0.038 Uiso 1 1 calc R . .
C45 C 0.3845(2) 0.40430(14) 0.36992(9) 0.0429(5) Uani 1 1 d . . .
H45 H 0.3674 0.4447 0.3951 0.051 Uiso 1 1 calc R . .
B1 B 0.21327(17) 0.22012(11) 0.30918(8) 0.0219(3) Uani 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 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'
B B 0.0013 0.0007 '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'
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 N3 117.66(6) . . ?
N2 Cu1 P1 119.17(4) . . ?
N3 Cu1 P1 112.65(4) . . ?
N2 Cu1 N1 81.08(5) . . ?
N3 Cu1 N1 78.86(5) . . ?
P1 Cu1 N1 141.78(4) . . ?
C25 P1 C31 105.24(8) . . ?
C25 P1 C19 102.22(8) . . ?
C31 P1 C19 104.70(7) . . ?
C25 P1 Cu1 119.69(6) . . ?
C31 P1 Cu1 114.81(6) . . ?
C19 P1 Cu1 108.53(6) . . ?
C6 N2 C2 118.10(15) . . ?
C6 N2 Cu1 127.80(13) . . ?
C2 N2 Cu1 112.91(11) . . ?
C8 N3 C12 117.62(16) . . ?
C8 N3 Cu1 115.52(11) . . ?
C12 N3 Cu1 126.71(13) . . ?
C7 N1 C1 109.80(13) . . ?
C7 N1 C13 110.14(13) . . ?
C1 N1 C13 109.22(13) . . ?
C7 N1 Cu1 106.82(10) . . ?
C1 N1 Cu1 100.37(9) . . ?
C13 N1 Cu1 119.89(11) . . ?
N1 C7 C8 112.27(13) . . ?
N1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C2 C3 122.11(17) . . ?
N2 C2 C1 115.35(14) . . ?
C3 C2 C1 122.52(17) . . ?
N3 C8 C9 122.55(16) . . ?
N3 C8 C7 117.02(15) . . ?
C9 C8 C7 120.29(16) . . ?
C12 C11 C10 118.28(18) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
N2 C6 C5 122.92(19) . . ?
N2 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N1 C1 C2 110.18(14) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C3 C4 119.23(19) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C9 C10 C11 119.16(18) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C9 C8 118.82(18) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N3 C12 C11 123.39(18) . . ?
N3 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C4 C5 C6 118.68(18) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C4 C3 118.92(18) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C18 N4 C14 118.58(17) . . ?
N4 C14 C15 121.95(18) . . ?
N4 C14 C13 115.21(15) . . ?
C15 C14 C13 122.85(17) . . ?
N1 C13 C14 112.57(13) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N4 C18 C17 123.3(2) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C17 C16 C15 119.07(18) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C14 C15 C16 117.9(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C30 C25 C26 119.05(15) . . ?
C30 C25 P1 118.45(13) . . ?
C26 C25 P1 122.50(13) . . ?
C27 C26 C25 120.13(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C29 C30 C25 120.55(16) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C24 C19 C20 118.83(16) . . ?
C24 C19 P1 123.93(13) . . ?
C20 C19 P1 117.24(13) . . ?
C32 C31 C36 118.30(16) . . ?
C32 C31 P1 116.29(13) . . ?
C36 C31 P1 125.30(13) . . ?
C35 C36 C31 120.02(17) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C23 C24 C19 120.42(16) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C29 C28 C27 119.75(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C26 C27 C28 120.40(17) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C33 C34 C35 119.70(17) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C21 C20 C19 120.73(18) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C34 C33 C32 119.81(18) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C21 C22 C23 120.62(18) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C33 C32 C31 121.35(18) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C35 C36 120.81(18) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C22 C23 C24 119.87(17) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C30 C29 C28 120.11(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C22 C21 C20 119.53(19) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C56 C55 C60 115.18(16) . . ?
C56 C55 B1 123.26(15) . . ?
C60 C55 B1 121.27(14) . . ?
C57 C56 C55 122.69(17) . . ?
C57 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C38 C37 C42 114.91(15) . . ?
C38 C37 B1 121.38(15) . . ?
C42 C37 B1 123.53(15) . . ?
C41 C42 C37 122.52(16) . . ?
C41 C42 H42 118.7 . . ?
C37 C42 H42 118.7 . . ?
C59 C60 C55 122.83(16) . . ?
C59 C60 H60 118.6 . . ?
C55 C60 H60 118.6 . . ?
C48 C43 C44 115.15(17) . . ?
C48 C43 B1 124.84(17) . . ?
C44 C43 B1 119.97(16) . . ?
C51 C50 C49 122.67(17) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C59 C58 C57 119.32(17) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C54 C49 C50 115.14(16) . . ?
C54 C49 B1 124.06(14) . . ?
C50 C49 B1 120.52(15) . . ?
C58 C57 C56 120.03(17) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C40 C41 C42 120.40(16) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C52 C51 C50 120.37(16) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C58 C59 C60 119.96(17) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C45 C44 C43 123.3(2) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C39 C38 C37 123.16(16) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C46 C47 C48 120.9(2) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C53 C54 C49 122.71(16) . . ?
C53 C54 H54 118.6 . . ?
C49 C54 H54 118.6 . . ?
C47 C46 C45 118.91(19) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C41 C40 C39 118.86(16) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C39 C38 120.13(17) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C52 C53 C54 120.20(18) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C47 C48 C43 122.1(2) . . ?
C47 C48 H48 119.0 . . ?
C43 C48 H48 119.0 . . ?
C51 C52 C53 118.88(17) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C46 C45 C44 119.7(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C37 B1 C55 112.03(13) . . ?
C37 B1 C49 112.83(14) . . ?
C55 B1 C49 103.53(13) . . ?
C37 B1 C43 105.09(13) . . ?
C55 B1 C43 110.95(14) . . ?
C49 B1 C43 112.61(14) . . ?
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 2.0661(14) . ?
Cu1 N3 2.1083(15) . ?
Cu1 P1 2.1852(5) . ?
Cu1 N1 2.2089(14) . ?
P1 C25 1.8264(17) . ?
P1 C31 1.8293(16) . ?
P1 C19 1.8306(17) . ?
N2 C6 1.343(2) . ?
N2 C2 1.344(2) . ?
N3 C8 1.342(2) . ?
N3 C12 1.353(2) . ?
N1 C7 1.474(2) . ?
N1 C1 1.486(2) . ?
N1 C13 1.489(2) . ?
C7 C8 1.508(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C2 C3 1.384(2) . ?
C2 C1 1.505(2) . ?
C8 C9 1.391(2) . ?
C11 C12 1.379(3) . ?
C11 C10 1.389(3) . ?
C11 H11 0.9500 . ?
C6 C5 1.385(3) . ?
C6 H6 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C10 C9 1.387(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C5 C4 1.378(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
N4 C18 1.334(3) . ?
N4 C14 1.355(2) . ?
C14 C15 1.379(2) . ?
C14 C13 1.508(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C18 C17 1.368(3) . ?
C18 H18 0.9500 . ?
C16 C17 1.360(4) . ?
C16 C15 1.427(3) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C25 C30 1.396(2) . ?
C25 C26 1.404(2) . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C30 C29 1.386(2) . ?
C30 H30 0.9500 . ?
C19 C24 1.393(2) . ?
C19 C20 1.395(2) . ?
C31 C32 1.390(2) . ?
C31 C36 1.403(2) . ?
C36 C35 1.388(3) . ?
C36 H36 0.9500 . ?
C24 C23 1.388(2) . ?
C24 H24 0.9500 . ?
C28 C29 1.389(3) . ?
C28 C27 1.394(3) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C34 C33 1.381(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C33 C32 1.389(3) . ?
C33 H33 0.9500 . ?
C22 C21 1.380(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C21 H21 0.9500 . ?
C55 C56 1.401(2) . ?
C55 C60 1.407(2) . ?
C55 B1 1.643(3) . ?
C56 C57 1.401(3) . ?
C56 H56 0.9500 . ?
C37 C38 1.408(2) . ?
C37 C42 1.408(2) . ?
C37 B1 1.640(2) . ?
C42 C41 1.401(2) . ?
C42 H42 0.9500 . ?
C60 C59 1.399(3) . ?
C60 H60 0.9500 . ?
C43 C48 1.403(3) . ?
C43 C44 1.405(3) . ?
C43 B1 1.645(3) . ?
C50 C51 1.395(3) . ?
C50 C49 1.409(2) . ?
C50 H50 0.9500 . ?
C58 C59 1.381(3) . ?
C58 C57 1.386(3) . ?
C58 H58 0.9500 . ?
C49 C54 1.403(2) . ?
C49 B1 1.645(3) . ?
C57 H57 0.9500 . ?
C41 C40 1.384(3) . ?
C41 H41 0.9500 . ?
C51 C52 1.386(3) . ?
C51 H51 0.9500 . ?
C59 H59 0.9500 . ?
C44 C45 1.392(3) . ?
C44 H44 0.9500 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C47 C46 1.380(4) . ?
C47 C48 1.398(3) . ?
C47 H47 0.9500 . ?
C54 C53 1.401(3) . ?
C54 H54 0.9500 . ?
C46 C45 1.386(3) . ?
C46 H46 0.9500 . ?
C40 C39 1.390(3) . ?
C40 H40 0.9500 . ?
C39 H39 0.9500 . ?
C53 C52 1.386(3) . ?
C53 H53 0.9500 . ?
C48 H48 0.9500 . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
