#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006622.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_7006622
loop_
_publ_author_name
'Krummenacher, Ivo'
'Rüegger, Heinz'
'Breher, Frank'
_publ_section_title
;
 Coinage metal complexes of tris(pyrazolyl)methanide [C(3,5-Me2pz)3]-:
 kappa3-coordination vs. backbone functionalisation.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1073
_journal_page_last               1081
_journal_paper_doi               10.1039/b512309g
_journal_year                    2006
_chemical_formula_moiety         'C34 H36 Cu N6 P, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H43 Cu N6 P'
_chemical_formula_weight         666.28
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 125.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6030(18)
_cell_length_b                   17.7546(12)
_cell_length_c                   18.4891(13)
_cell_measurement_temperature    200(2)
_cell_volume                     7111.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep32 for Windows'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex with CCD'
_diffrn_measurement_method       'phi and omega 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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31717
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.7738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rod-like crystal'
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²+4.5602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                6429
_reflns_number_total             7263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512309g.txt
_cod_data_source_block           C(Mepz)3CuPPh3
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7006622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.806838(9) 0.908965(11) 0.844563(13) 0.03145(8) Uani 1 1 d . . .
P1 P 0.733611(19) 0.93096(2) 0.85874(3) 0.02894(11) Uani 1 1 d . . .
N1 N 0.85612(7) 0.87224(8) 0.74539(9) 0.0318(3) Uani 1 1 d . . .
C1 C 0.91428(8) 0.88674(9) 0.83051(11) 0.0324(3) Uani 1 1 d . . .
N2 N 0.79972(6) 0.87493(8) 0.73253(9) 0.0326(3) Uani 1 1 d . . .
N3 N 0.91433(6) 0.96307(8) 0.85803(9) 0.0314(3) Uani 1 1 d . . .
N4 N 0.86966(6) 0.99081(8) 0.86661(9) 0.0309(3) Uani 1 1 d . . .
N5 N 0.91951(6) 0.83470(8) 0.89498(9) 0.0321(3) Uani 1 1 d . . .
N6 N 0.87973(7) 0.83468(8) 0.91982(9) 0.0342(3) Uani 1 1 d . . .
C10 C 0.90232(11) 0.84251(13) 0.66418(15) 0.0536(5) Uani 1 1 d . . .
H10A H 0.9280 0.8879 0.6871 0.064 Uiso 1 1 calc R . .
H10B H 0.8871 0.8348 0.6021 0.064 Uiso 1 1 calc R . .
H10C H 0.9270 0.7989 0.6996 0.064 Uiso 1 1 calc R . .
C11 C 0.84913(9) 0.85155(10) 0.66976(12) 0.0371(4) Uani 1 1 d . . .
C12 C 0.78720(10) 0.84093(10) 0.60655(12) 0.0425(4) Uani 1 1 d . . .
H12 H 0.7679 0.8264 0.5465 0.051 Uiso 1 1 calc R . .
C13 C 0.75823(9) 0.85577(10) 0.64830(11) 0.0384(4) Uani 1 1 d . . .
C14 C 0.69099(10) 0.85267(14) 0.60975(14) 0.0573(6) Uani 1 1 d . . .
H14A H 0.6853 0.8291 0.6525 0.086 Uiso 1 1 calc R . .
H14B H 0.6694 0.8230 0.5549 0.086 Uiso 1 1 calc R . .
H14C H 0.6741 0.9039 0.5966 0.086 Uiso 1 1 calc R . .
C20 C 1.01070(9) 1.00367(12) 0.87600(14) 0.0477(5) Uani 1 1 d . . .
H20A H 1.0376 0.9658 0.9207 0.072 Uiso 1 1 calc R . .
H20B H 1.0337 1.0508 0.8889 0.072 Uiso 1 1 calc R . .
H20C H 0.9966 0.9855 0.8170 0.072 Uiso 1 1 calc R . .
C21 C 0.95659(8) 1.01722(10) 0.87812(11) 0.0352(4) Uani 1 1 d . . .
C22 C 0.93877(9) 1.08114(10) 0.89940(12) 0.0384(4) Uani 1 1 d . . .
H22 H 0.9592 1.1285 0.9163 0.046 Uiso 1 1 calc R . .
C23 C 0.88469(8) 1.06265(10) 0.89133(11) 0.0349(4) Uani 1 1 d . . .
C24 C 0.84545(10) 1.11192(11) 0.90510(14) 0.0476(5) Uani 1 1 d . . .
H24A H 0.8063 1.1221 0.8478 0.071 Uiso 1 1 calc R . .
H24B H 0.8670 1.1595 0.9322 0.071 Uiso 1 1 calc R . .
H24C H 0.8374 1.0865 0.9444 0.071 Uiso 1 1 calc R . .
C30 C 1.01033(10) 0.76587(13) 0.92205(16) 0.0544(5) Uani 1 1 d . . .
H30A H 0.9930 0.7363 0.8677 0.082 Uiso 1 1 calc R . .
H30B H 1.0448 0.7382 0.9727 0.082 Uiso 1 1 calc R . .
H30C H 1.0252 0.8143 0.9159 0.082 Uiso 1 1 calc R . .
C31 C 0.96195(8) 0.77921(10) 0.93698(11) 0.0373(4) Uani 1 1 d . . .
C32 C 0.94968(9) 0.74295(10) 0.99040(12) 0.0428(4) Uani 1 1 d . . .
H32 H 0.9717 0.7014 1.0284 0.051 Uiso 1 1 calc R . .
C33 C 0.89865(9) 0.77880(10) 0.97823(11) 0.0386(4) Uani 1 1 d . . .
C34 C 0.86661(12) 0.76195(13) 1.02093(16) 0.0583(6) Uani 1 1 d . . .
H34A H 0.8658 0.8074 1.0503 0.070 Uiso 1 1 calc R . .
H34B H 0.8887 0.7218 1.0650 0.070 Uiso 1 1 calc R . .
H34C H 0.8243 0.7456 0.9756 0.070 Uiso 1 1 calc R . .
C100 C 0.66790(8) 0.86643(9) 0.80434(10) 0.0317(3) Uani 1 1 d . . .
C101 C 0.67991(10) 0.79022(11) 0.80292(14) 0.0465(5) Uani 1 1 d . . .
H101 H 0.7210 0.7738 0.8283 0.056 Uiso 1 1 calc R . .
C102 C 0.63221(11) 0.73829(12) 0.76459(15) 0.0581(6) Uani 1 1 d . . .
H102 H 0.6409 0.6864 0.7648 0.070 Uiso 1 1 calc R . .
C103 C 0.57281(11) 0.76112(13) 0.72651(14) 0.0558(6) Uani 1 1 d . . .
H103 H 0.5403 0.7252 0.7003 0.067 Uiso 1 1 calc R . .
C104 C 0.56014(10) 0.83633(14) 0.72620(15) 0.0538(5) Uani 1 1 d . . .
H104 H 0.5188 0.8524 0.6990 0.065 Uiso 1 1 calc R . .
C105 C 0.60759(9) 0.88878(11) 0.76545(13) 0.0424(4) Uani 1 1 d . . .
H105 H 0.5985 0.9405 0.7656 0.051 Uiso 1 1 calc R . .
C200 C 0.69765(8) 1.02354(9) 0.81731(11) 0.0321(3) Uani 1 1 d . . .
C201 C 0.68204(10) 1.04571(11) 0.73493(13) 0.0478(5) Uani 1 1 d . . .
H201 H 0.6876 1.0118 0.7004 0.057 Uiso 1 1 calc R . .
C202 C 0.65836(12) 1.11683(13) 0.70226(15) 0.0574(6) Uani 1 1 d . . .
H202 H 0.6472 1.1310 0.6451 0.069 Uiso 1 1 calc R . .
C203 C 0.65087(11) 1.16716(12) 0.75178(15) 0.0556(5) Uani 1 1 d . . .
H203 H 0.6354 1.2163 0.7298 0.067 Uiso 1 1 calc R . .
C204 C 0.66596(12) 1.14555(12) 0.83315(16) 0.0601(6) Uani 1 1 d . . .
H204 H 0.6608 1.1799 0.8678 0.072 Uiso 1 1 calc R . .
C205 C 0.68880(11) 1.07380(11) 0.86558(14) 0.0488(5) Uani 1 1 d . . .
H205 H 0.6984 1.0593 0.9218 0.059 Uiso 1 1 calc R . .
C300 C 0.75711(8) 0.93330(9) 0.97285(11) 0.0330(4) Uani 1 1 d . . .
C301 C 0.81762(9) 0.95290(11) 1.03898(12) 0.0443(4) Uani 1 1 d . . .
H301 H 0.8461 0.9608 1.0245 0.053 Uiso 1 1 calc R . .
C302 C 0.83677(11) 0.96096(12) 1.12588(13) 0.0569(6) Uani 1 1 d . . .
H302 H 0.8783 0.9748 1.1706 0.068 Uiso 1 1 calc R . .
C303 C 0.79669(13) 0.94923(12) 1.14785(13) 0.0611(7) Uani 1 1 d . . .
H303 H 0.8100 0.9552 1.2076 0.073 Uiso 1 1 calc R . .
C304 C 0.73642(14) 0.92864(14) 1.08286(16) 0.0634(6) Uani 1 1 d . . .
H304 H 0.7084 0.9203 1.0981 0.076 Uiso 1 1 calc R . .
C305 C 0.71677(11) 0.92011(12) 0.99584(14) 0.0471(5) Uani 1 1 d . . .
H305 H 0.6755 0.9052 0.9517 0.056 Uiso 1 1 calc R . .
C90 C 0.5399(12) 1.0471(13) 0.8746(13) 0.221(12) Uiso 0.504(13) 1 d PD A 1
H90A H 0.5725 1.0362 0.8665 0.331 Uiso 0.504(13) 1 calc PR A 1
H90B H 0.5411 1.1006 0.8883 0.331 Uiso 0.504(13) 1 calc PR A 1
H90C H 0.4996 1.0348 0.8199 0.331 Uiso 0.504(13) 1 calc PR A 1
C90' C 0.5497(7) 1.0332(8) 0.8863(9) 0.110(4) Uiso 0.496(13) 1 d P A 2
H90D H 0.5519 1.0792 0.8589 0.165 Uiso 0.496(13) 1 calc PR A 2
H90E H 0.5257 0.9950 0.8403 0.165 Uiso 0.496(13) 1 calc PR A 2
H90F H 0.5915 1.0143 0.9301 0.165 Uiso 0.496(13) 1 calc PR A 2
C92 C 0.4992(7) 1.0168(9) 0.9665(9) 0.142(5) Uiso 0.504(13) 1 d P . 1
H92A H 0.5000 1.0720 0.9747 0.171 Uiso 0.504(13) 1 calc PR A 1
H92B H 0.4592 1.0044 0.9101 0.171 Uiso 0.504(13) 1 calc PR A 1
C92' C 0.5142(6) 0.9879(7) 0.9738(8) 0.119(4) Uiso 0.496(13) 1 d P . 2
H92C H 0.5554 0.9653 1.0162 0.142 Uiso 0.496(13) 1 calc PR A 2
H92D H 0.4875 0.9490 0.9293 0.142 Uiso 0.496(13) 1 calc PR A 2
C91 C 0.5510(5) 0.9963(7) 0.9563(7) 0.136(5) Uiso 0.504(13) 1 d PD A 1
H91A H 0.5493 0.9420 0.9429 0.164 Uiso 0.504(13) 1 calc PR A 1
H91B H 0.5918 1.0076 1.0119 0.164 Uiso 0.504(13) 1 calc PR A 1
C91' C 0.5201(5) 1.0497(7) 0.9298(8) 0.134(4) Uiso 0.496(13) 1 d P A 2
H91C H 0.5438 1.0901 0.9739 0.161 Uiso 0.496(13) 1 calc PR A 2
H91D H 0.4783 1.0698 0.8848 0.161 Uiso 0.496(13) 1 calc PR A 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'
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 N4 89.79(6) . . ?
N2 Cu1 N6 89.57(6) . . ?
N4 Cu1 N6 88.89(6) . . ?
N2 Cu1 P1 128.05(4) . . ?
N4 Cu1 P1 122.32(4) . . ?
N6 Cu1 P1 126.51(4) . . ?
C300 P1 C100 103.15(8) . . ?
C300 P1 C200 102.07(8) . . ?
C100 P1 C200 103.41(8) . . ?
C300 P1 Cu1 114.85(6) . . ?
C100 P1 Cu1 117.69(6) . . ?
C200 P1 Cu1 113.77(6) . . ?
C11 N1 N2 110.46(14) . . ?
C11 N1 C1 126.16(15) . . ?
N2 N1 C1 123.33(13) . . ?
N3 C1 N5 109.13(13) . . ?
N3 C1 N1 109.26(13) . . ?
N5 C1 N1 108.15(13) . . ?
C13 N2 N1 105.91(14) . . ?
C13 N2 Cu1 141.60(13) . . ?
N1 N2 Cu1 112.45(10) . . ?
C21 N3 N4 110.37(14) . . ?
C21 N3 C1 126.24(15) . . ?
N4 N3 C1 123.38(13) . . ?
C23 N4 N3 105.90(14) . . ?
C23 N4 Cu1 141.75(12) . . ?
N3 N4 Cu1 112.23(10) . . ?
C31 N5 N6 110.81(14) . . ?
C31 N5 C1 125.87(15) . . ?
N6 N5 C1 123.30(13) . . ?
C33 N6 N5 105.61(14) . . ?
C33 N6 Cu1 141.60(13) . . ?
N5 N6 Cu1 112.11(10) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 107.16(16) . . ?
N1 C11 C10 122.48(17) . . ?
C12 C11 C10 130.35(17) . . ?
C11 C12 C13 106.18(16) . . ?
C11 C12 H12 126.9 . . ?
C13 C12 H12 126.9 . . ?
N2 C13 C12 110.29(17) . . ?
N2 C13 C14 121.27(18) . . ?
C12 C13 C14 128.44(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 107.16(16) . . ?
N3 C21 C20 122.74(17) . . ?
C22 C21 C20 130.10(17) . . ?
C21 C22 C23 106.31(15) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
N4 C23 C22 110.25(16) . . ?
N4 C23 C24 121.21(17) . . ?
C22 C23 C24 128.53(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 106.74(17) . . ?
N5 C31 C30 122.30(17) . . ?
C32 C31 C30 130.96(17) . . ?
C31 C32 C33 106.65(16) . . ?
C31 C32 H32 126.7 . . ?
C33 C32 H32 126.7 . . ?
N6 C33 C32 110.19(17) . . ?
N6 C33 C34 121.09(18) . . ?
C32 C33 C34 128.72(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C105 C100 C101 118.59(17) . . ?
C105 C100 P1 123.87(14) . . ?
C101 C100 P1 117.54(14) . . ?
C102 C101 C100 120.2(2) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C103 C102 C101 120.6(2) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
C102 C103 C104 119.82(19) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 120.2(2) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C100 C105 C104 120.58(19) . . ?
C100 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C205 C200 C201 118.35(17) . . ?
C205 C200 P1 123.75(14) . . ?
C201 C200 P1 117.79(14) . . ?
C200 C201 C202 120.67(19) . . ?
C200 C201 H201 119.7 . . ?
C202 C201 H201 119.7 . . ?
C203 C202 C201 120.53(19) . . ?
C203 C202 H202 119.7 . . ?
C201 C202 H202 119.7 . . ?
C204 C203 C202 119.14(19) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C203 C204 C205 120.5(2) . . ?
C203 C204 H204 119.7 . . ?
C205 C204 H204 119.7 . . ?
C200 C205 C204 120.78(19) . . ?
C200 C205 H205 119.6 . . ?
C204 C205 H205 119.6 . . ?
C305 C300 C301 118.81(17) . . ?
C305 C300 P1 123.10(14) . . ?
C301 C300 P1 118.01(15) . . ?
C302 C301 C300 120.4(2) . . ?
C302 C301 H301 119.8 . . ?
C300 C301 H301 119.8 . . ?
C303 C302 C301 120.5(2) . . ?
C303 C302 H302 119.7 . . ?
C301 C302 H302 119.7 . . ?
C302 C303 C304 119.72(19) . . ?
C302 C303 H303 120.1 . . ?
C304 C303 H303 120.1 . . ?
C305 C304 C303 120.3(2) . . ?
C305 C304 H304 119.8 . . ?
C303 C304 H304 119.8 . . ?
C304 C305 C300 120.1(2) . . ?
C304 C305 H305 119.9 . . ?
C300 C305 H305 119.9 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91' C90' H90D 109.5 . . ?
C91' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C91' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
C92 C92 C91 116.9(18) 5_677 . ?
C92 C92 H92A 108.1 5_677 . ?
C91 C92 H92A 108.1 . . ?
C92 C92 H92B 108.1 5_677 . ?
C91 C92 H92B 108.1 . . ?
H92A C92 H92B 107.3 . . ?
C91' C92' C92' 112.8(14) . 5_677 ?
C91' C92' H92C 109.0 . . ?
C92' C92' H92C 109.0 5_677 . ?
C91' C92' H92D 109.0 . . ?
C92' C92' H92D 109.0 5_677 . ?
H92C C92' H92D 107.8 . . ?
C92 C91 C90 106.9(13) . . ?
C92 C91 H91A 110.3 . . ?
C90 C91 H91A 110.3 . . ?
C92 C91 H91B 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.6 . . ?
C92' C91' C90' 115.9(12) . . ?
C92' C91' H91C 108.3 . . ?
C90' C91' H91C 108.3 . . ?
C92' C91' H91D 108.3 . . ?
C90' C91' H91D 108.3 . . ?
H91C C91' H91D 107.4 . . ?
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 2.0582(14) . ?
Cu1 N4 2.0688(14) . ?
Cu1 N6 2.0745(14) . ?
Cu1 P1 2.1469(5) . ?
P1 C300 1.8200(17) . ?
P1 C100 1.8273(17) . ?
P1 C200 1.8311(17) . ?
N1 C11 1.350(2) . ?
N1 N2 1.377(2) . ?
N1 C1 1.453(2) . ?
C1 N3 1.447(2) . ?
C1 N5 1.450(2) . ?
N2 C13 1.328(2) . ?
N3 C21 1.357(2) . ?
N3 N4 1.378(2) . ?
N4 C23 1.335(2) . ?
N5 C31 1.353(2) . ?
N5 N6 1.377(2) . ?
N6 C33 1.331(2) . ?
C10 C11 1.486(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.371(3) . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.493(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 C21 1.482(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.373(3) . ?
C22 C23 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.493(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C31 1.484(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.368(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.490(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C100 C105 1.382(3) . ?
C100 C101 1.394(3) . ?
C101 C102 1.385(3) . ?
C101 H101 0.9500 . ?
C102 C103 1.366(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.387(3) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C200 C205 1.376(3) . ?
C200 C201 1.383(3) . ?
C201 C202 1.384(3) . ?
C201 H201 0.9500 . ?
C202 C203 1.374(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.368(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.389(3) . ?
C204 H204 0.9500 . ?
C205 H205 0.9500 . ?
C300 C305 1.384(3) . ?
C300 C301 1.387(3) . ?
C301 C302 1.383(3) . ?
C301 H301 0.9500 . ?
C302 C303 1.359(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.383(4) . ?
C303 H303 0.9500 . ?
C304 C305 1.381(3) . ?
C304 H304 0.9500 . ?
C305 H305 0.9500 . ?
C90 C91 1.633(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90' C91' 1.445(16) . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C92 C92 1.35(3) 5_677 ?
C92 C91 1.54(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92' C91' 1.43(2) . ?
C92' C92' 1.60(2) 5_677 ?
C92' H92C 0.9900 . ?
C92' H92D 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91' H91C 0.9900 . ?
C91' H91D 0.9900 . ?
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
N2 Cu1 P1 C300 163.00(8) . . . . ?
N4 Cu1 P1 C300 -77.68(8) . . . . ?
N6 Cu1 P1 C300 38.42(8) . . . . ?
N2 Cu1 P1 C100 41.25(8) . . . . ?
N4 Cu1 P1 C100 160.58(7) . . . . ?
N6 Cu1 P1 C100 -83.33(8) . . . . ?
N2 Cu1 P1 C200 -79.90(8) . . . . ?
N4 Cu1 P1 C200 39.43(8) . . . . ?
N6 Cu1 P1 C200 155.53(8) . . . . ?
C11 N1 C1 N3 121.27(17) . . . . ?
N2 N1 C1 N3 -61.66(19) . . . . ?
C11 N1 C1 N5 -120.05(17) . . . . ?
N2 N1 C1 N5 57.02(19) . . . . ?
C11 N1 N2 C13 -0.08(18) . . . . ?
C1 N1 N2 C13 -177.55(15) . . . . ?
C11 N1 N2 Cu1 -178.45(11) . . . . ?
C1 N1 N2 Cu1 4.08(18) . . . . ?
N4 Cu1 N2 C13 -135.1(2) . . . . ?
N6 Cu1 N2 C13 136.0(2) . . . . ?
P1 Cu1 N2 C13 -2.6(2) . . . . ?
N4 Cu1 N2 N1 42.35(11) . . . . ?
N6 Cu1 N2 N1 -46.54(11) . . . . ?
P1 Cu1 N2 N1 174.89(8) . . . . ?
N5 C1 N3 C21 118.53(17) . . . . ?
N1 C1 N3 C21 -123.40(16) . . . . ?
N5 C1 N3 N4 -62.07(19) . . . . ?
N1 C1 N3 N4 55.99(19) . . . . ?
C21 N3 N4 C23 0.56(17) . . . . ?
C1 N3 N4 C23 -178.92(14) . . . . ?
C21 N3 N4 Cu1 -176.39(10) . . . . ?
C1 N3 N4 Cu1 4.13(18) . . . . ?
N2 Cu1 N4 C23 138.29(19) . . . . ?
N6 Cu1 N4 C23 -132.14(19) . . . . ?
P1 Cu1 N4 C23 1.6(2) . . . . ?
N2 Cu1 N4 N3 -46.46(10) . . . . ?
N6 Cu1 N4 N3 43.11(10) . . . . ?
P1 Cu1 N4 N3 176.90(8) . . . . ?
N3 C1 N5 C31 -126.72(17) . . . . ?
N1 C1 N5 C31 114.51(17) . . . . ?
N3 C1 N5 N6 55.00(19) . . . . ?
N1 C1 N5 N6 -63.76(19) . . . . ?
C31 N5 N6 C33 0.51(18) . . . . ?
C1 N5 N6 C33 179.01(15) . . . . ?
C31 N5 N6 Cu1 -172.16(11) . . . . ?
C1 N5 N6 Cu1 6.34(18) . . . . ?
N2 Cu1 N6 C33 -127.0(2) . . . . ?
N4 Cu1 N6 C33 143.2(2) . . . . ?
P1 Cu1 N6 C33 12.5(2) . . . . ?
N2 Cu1 N6 N5 41.55(11) . . . . ?
N4 Cu1 N6 N5 -48.26(11) . . . . ?
P1 Cu1 N6 N5 -178.88(8) . . . . ?
N2 N1 C11 C12 0.28(19) . . . . ?
C1 N1 C11 C12 177.66(15) . . . . ?
N2 N1 C11 C10 -178.85(16) . . . . ?
C1 N1 C11 C10 -1.5(3) . . . . ?
N1 C11 C12 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 178.68(19) . . . . ?
N1 N2 C13 C12 -0.15(19) . . . . ?
Cu1 N2 C13 C12 177.42(14) . . . . ?
N1 N2 C13 C14 -179.80(17) . . . . ?
Cu1 N2 C13 C14 -2.2(3) . . . . ?
C11 C12 C13 N2 0.3(2) . . . . ?
C11 C12 C13 C14 179.9(2) . . . . ?
N4 N3 C21 C22 -0.43(18) . . . . ?
C1 N3 C21 C22 179.03(15) . . . . ?
N4 N3 C21 C20 179.17(15) . . . . ?
C1 N3 C21 C20 -1.4(3) . . . . ?
N3 C21 C22 C23 0.13(19) . . . . ?
C20 C21 C22 C23 -179.43(18) . . . . ?
N3 N4 C23 C22 -0.47(18) . . . . ?
Cu1 N4 C23 C22 174.96(14) . . . . ?
N3 N4 C23 C24 178.54(16) . . . . ?
Cu1 N4 C23 C24 -6.0(3) . . . . ?
C21 C22 C23 N4 0.2(2) . . . . ?
C21 C22 C23 C24 -178.70(18) . . . . ?
N6 N5 C31 C32 -0.40(19) . . . . ?
C1 N5 C31 C32 -178.86(15) . . . . ?
N6 N5 C31 C30 179.50(16) . . . . ?
C1 N5 C31 C30 1.0(3) . . . . ?
N5 C31 C32 C33 0.1(2) . . . . ?
C30 C31 C32 C33 -179.75(19) . . . . ?
N5 N6 C33 C32 -0.41(19) . . . . ?
Cu1 N6 C33 C32 168.62(15) . . . . ?
N5 N6 C33 C34 179.39(17) . . . . ?
Cu1 N6 C33 C34 -11.6(3) . . . . ?
C31 C32 C33 N6 0.2(2) . . . . ?
C31 C32 C33 C34 -179.6(2) . . . . ?
C300 P1 C100 C105 88.84(16) . . . . ?
C200 P1 C100 C105 -17.20(17) . . . . ?
Cu1 P1 C100 C105 -143.57(14) . . . . ?
C300 P1 C100 C101 -90.69(15) . . . . ?
C200 P1 C100 C101 163.27(15) . . . . ?
Cu1 P1 C100 C101 36.90(16) . . . . ?
C105 C100 C101 C102 -1.1(3) . . . . ?
P1 C100 C101 C102 178.41(17) . . . . ?
C100 C101 C102 C103 1.1(3) . . . . ?
C101 C102 C103 C104 0.0(4) . . . . ?
C102 C103 C104 C105 -0.9(4) . . . . ?
C101 C100 C105 C104 0.2(3) . . . . ?
P1 C100 C105 C104 -179.28(16) . . . . ?
C103 C104 C105 C100 0.8(3) . . . . ?
C300 P1 C200 C205 -5.04(19) . . . . ?
C100 P1 C200 C205 101.83(18) . . . . ?
Cu1 P1 C200 C205 -129.35(16) . . . . ?
C300 P1 C200 C201 170.86(16) . . . . ?
C100 P1 C200 C201 -82.28(16) . . . . ?
Cu1 P1 C200 C201 46.55(17) . . . . ?
C205 C200 C201 C202 0.3(3) . . . . ?
P1 C200 C201 C202 -175.86(18) . . . . ?
C200 C201 C202 C203 1.1(4) . . . . ?
C201 C202 C203 C204 -1.3(4) . . . . ?
C202 C203 C204 C205 0.3(4) . . . . ?
C201 C200 C205 C204 -1.3(3) . . . . ?
P1 C200 C205 C204 174.57(19) . . . . ?
C203 C204 C205 C200 1.1(4) . . . . ?
C100 P1 C300 C305 -27.18(17) . . . . ?
C200 P1 C300 C305 79.89(17) . . . . ?
Cu1 P1 C300 C305 -156.53(14) . . . . ?
C100 P1 C300 C301 156.10(14) . . . . ?
C200 P1 C300 C301 -96.83(15) . . . . ?
Cu1 P1 C300 C301 26.75(16) . . . . ?
C305 C300 C301 C302 -1.6(3) . . . . ?
P1 C300 C301 C302 175.24(15) . . . . ?
C300 C301 C302 C303 0.5(3) . . . . ?
C301 C302 C303 C304 0.4(3) . . . . ?
C302 C303 C304 C305 -0.1(4) . . . . ?
C303 C304 C305 C300 -1.0(4) . . . . ?
C301 C300 C305 C304 1.9(3) . . . . ?
P1 C300 C305 C304 -174.82(18) . . . . ?
C92 C92 C91 C90 -177.4(18) 5_677 . . . ?
C92' C92' C91' C90' 175.7(12) 5_677 . . . ?
