#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:02:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179167 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312804.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_4312804
loop_
_publ_author_name
'Andrey Yu. Kovalevsky'
'Milan Gembicky'
'Irina V. Novozhilova'
'Philip Coppens'
_publ_section_title
;
 Solid-State Structure Dependence of the Molecular Distortion and
 Spectroscopic Properties of the Cu(I)
 Bis(2,9-dimethyl-1,10-phenanthroline) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8794
_journal_page_last               8802
_journal_paper_doi               10.1021/ic0348805
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C36 H29 Cu N8 O7'
_chemical_formula_weight         749.21
_chemical_melting_point          ?
_chemical_name_common            '[Cu(I)(dmp)2]PicratexAcetonitrile'
_chemical_name_systematic
;
  bis-(2,9-dimethyl-1,10-phenanthroline)copper(I)  picrate acetonitrile solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.289(1)
_cell_angle_beta                 101.164(1)
_cell_angle_gamma                97.172(1)
_cell_formula_units_Z            2
_cell_length_a                   7.2387(1)
_cell_length_b                   15.2434(2)
_cell_length_c                   15.9167(2)
_cell_measurement_reflns_used    812
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.29
_cell_volume                     1613.72(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34542
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.7553
_exptl_absorpt_correction_type   'empirical SADABS 2.05'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0168(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    'riding model and ideal OH, CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+1.5225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                6976
_reflns_number_total             7991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348805si20031028_114907_11.cif
_cod_data_source_block           picratech3cn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        1613.71(4)
_cod_database_code               4312804
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 0.04710(3) 0.294825(14) 0.088855(14) 0.01632(7) Uani 1 1 d . . .
O1A O 0.0601(3) 0.26391(14) -0.40929(13) 0.0250(4) Uiso 0.70 1 d P . .
O1B O -0.1822(10) -0.0057(5) -0.3331(5) 0.0244(13) Uiso 0.20 1 d P A 2
O1C O -0.419(2) 0.0093(11) -0.6176(11) 0.034(3) Uiso 0.10 1 d P A 3
O2 O -0.1963(3) 0.26479(11) -0.55732(11) 0.0512(5) Uani 1 1 d . . .
O3 O -0.2244(3) 0.13451(11) -0.66454(10) 0.0398(4) Uani 1 1 d . . .
O4 O -0.4318(2) -0.14201(10) -0.58968(11) 0.0387(4) Uani 1 1 d . . .
O5 O -0.3367(3) -0.14241(12) -0.45213(13) 0.0499(5) Uani 1 1 d . . .
O6 O 0.1509(3) 0.11997(12) -0.23846(11) 0.0435(4) Uani 1 1 d . . .
O7 O 0.1156(3) 0.25620(11) -0.24435(11) 0.0412(4) Uani 1 1 d . . .
N1 N 0.2933(2) 0.38652(10) 0.11043(10) 0.0162(3) Uani 1 1 d . . .
N2 N 0.0163(2) 0.39310(10) 0.20207(9) 0.0153(3) Uani 1 1 d . . .
N3 N -0.1265(2) 0.23654(10) -0.03868(9) 0.0165(3) Uani 1 1 d . . .
N4 N -0.0202(2) 0.16300(10) 0.09280(9) 0.0155(3) Uani 1 1 d . . .
N5 N -0.1968(2) 0.18039(11) -0.58418(11) 0.0251(3) Uani 1 1 d . . .
N6 N -0.3427(2) -0.10360(11) -0.51043(12) 0.0254(3) Uani 1 1 d . . .
N7 N 0.0852(2) 0.17079(11) -0.27842(10) 0.0246(3) Uani 1 1 d . . .
C1 C 0.4265(2) 0.38240(12) 0.06282(12) 0.0185(3) Uani 1 1 d . . .
C2 C 0.5888(3) 0.45502(13) 0.08862(13) 0.0232(4) Uani 1 1 d . . .
H2 H 0.6811 0.4507 0.0533 0.028 Uiso 1 1 calc R . .
C3 C 0.6139(3) 0.53167(13) 0.16433(14) 0.0243(4) Uani 1 1 d . . .
H3 H 0.7246 0.5799 0.1824 0.029 Uiso 1 1 calc R . .
C4 C 0.4739(3) 0.53840(12) 0.21534(12) 0.0200(3) Uani 1 1 d . . .
C5 C 0.4879(3) 0.61610(13) 0.29517(13) 0.0242(4) Uani 1 1 d . . .
H5 H 0.5952 0.6664 0.3155 0.029 Uiso 1 1 calc R . .
C6 C 0.3500(3) 0.61867(12) 0.34197(13) 0.0240(4) Uani 1 1 d . . .
H6 H 0.3609 0.6711 0.3943 0.029 Uiso 1 1 calc R . .
C7 C 0.1878(3) 0.54319(12) 0.31351(12) 0.0197(3) Uani 1 1 d . . .
C8 C 0.0458(3) 0.53962(13) 0.36239(13) 0.0239(4) Uani 1 1 d . . .
H8 H 0.0523 0.5896 0.4162 0.029 Uiso 1 1 calc R . .
C9 C -0.1016(3) 0.46359(13) 0.33174(12) 0.0226(4) Uani 1 1 d . . .
H9 H -0.1953 0.4597 0.3655 0.027 Uiso 1 1 calc R . .
C10 C -0.1149(2) 0.39079(12) 0.24998(11) 0.0178(3) Uani 1 1 d . . .
C11 C 0.3154(2) 0.46390(11) 0.18516(11) 0.0162(3) Uani 1 1 d . . .
C12 C 0.1680(2) 0.46703(11) 0.23447(11) 0.0164(3) Uani 1 1 d . . .
C13 C 0.4002(3) 0.29724(13) -0.01859(13) 0.0234(4) Uani 1 1 d . . .
H13A H 0.2727 0.2587 -0.0310 0.035 Uiso 1 1 calc R . .
H13B H 0.4986 0.2608 -0.0068 0.035 Uiso 1 1 calc R . .
H13C H 0.4120 0.3164 -0.0712 0.035 Uiso 1 1 calc R . .
C14 C -0.2782(3) 0.30818(12) 0.21576(12) 0.0199(3) Uani 1 1 d . . .
H14A H -0.2934 0.2771 0.1507 0.030 Uiso 1 1 calc R . .
H14B H -0.3967 0.3295 0.2260 0.030 Uiso 1 1 calc R . .
H14C H -0.2511 0.2640 0.2482 0.030 Uiso 1 1 calc R . .
C15 C -0.1688(3) 0.27323(13) -0.10494(12) 0.0211(3) Uani 1 1 d . . .
C16 C -0.2925(3) 0.21962(16) -0.19017(13) 0.0278(4) Uani 1 1 d . . .
H16 H -0.3189 0.2469 -0.2366 0.033 Uiso 1 1 calc R . .
C17 C -0.3739(3) 0.12912(15) -0.20585(13) 0.0282(4) Uani 1 1 d . . .
H17 H -0.4594 0.0937 -0.2627 0.034 Uiso 1 1 calc R . .
C18 C -0.3316(2) 0.08783(13) -0.13791(12) 0.0221(4) Uani 1 1 d . . .
C19 C -0.4113(3) -0.00685(14) -0.14836(13) 0.0266(4) Uani 1 1 d . . .
H19 H -0.4975 -0.0453 -0.2039 0.032 Uiso 1 1 calc R . .
C20 C -0.3654(3) -0.04211(13) -0.08028(13) 0.0251(4) Uani 1 1 d . . .
H20 H -0.4210 -0.1048 -0.0885 0.030 Uiso 1 1 calc R . .
C21 C -0.2343(2) 0.01350(12) 0.00407(12) 0.0196(3) Uani 1 1 d . . .
C22 C -0.1823(3) -0.01886(13) 0.07794(13) 0.0228(4) Uani 1 1 d . . .
H22 H -0.2353 -0.0807 0.0737 0.027 Uiso 1 1 calc R . .
C23 C -0.0556(3) 0.03919(13) 0.15558(13) 0.0224(4) Uani 1 1 d . . .
H23 H -0.0225 0.0181 0.2060 0.027 Uiso 1 1 calc R . .
C24 C 0.0266(3) 0.13034(12) 0.16149(12) 0.0183(3) Uani 1 1 d . . .
C25 C -0.2040(2) 0.14472(12) -0.05562(11) 0.0173(3) Uani 1 1 d . . .
C26 C -0.1514(2) 0.10618(12) 0.01589(11) 0.0160(3) Uani 1 1 d . . .
C27 C -0.0823(3) 0.37388(14) -0.08574(14) 0.0268(4) Uani 1 1 d . . .
H27A H 0.0072 0.3982 -0.0257 0.040 Uiso 1 1 calc R . .
H27B H -0.1844 0.4104 -0.0871 0.040 Uiso 1 1 calc R . .
H27C H -0.0133 0.3788 -0.1319 0.040 Uiso 1 1 calc R . .
C28 C 0.1676(3) 0.19414(13) 0.24577(12) 0.0232(4) Uani 1 1 d . . .
H28A H 0.2619 0.2341 0.2296 0.035 Uiso 1 1 calc R . .
H28B H 0.2335 0.1568 0.2779 0.035 Uiso 1 1 calc R . .
H28C H 0.0997 0.2334 0.2851 0.035 Uiso 1 1 calc R . .
C29 C -0.0469(3) 0.18211(13) -0.42952(12) 0.0201(3) Uani 1 1 d . . .
H29A H 0.0219 0.2453 -0.4125 0.024 Uiso 0.30 1 d PR . .
C30 C -0.0367(3) 0.12779(12) -0.36941(11) 0.0182(3) Uani 1 1 d . A .
C31 C -0.1321(3) 0.03554(13) -0.39353(12) 0.0221(4) Uani 1 1 d . . .
H31A H -0.1212 0.0024 -0.3506 0.027 Uiso 0.80 1 d PR A .
C32 C -0.2448(2) -0.00770(12) -0.48256(12) 0.0180(3) Uani 1 1 d . A .
C33 C -0.2635(3) 0.04007(13) -0.54516(12) 0.0210(3) Uani 1 1 d . . .
H33A H -0.3399 0.0095 -0.6060 0.025 Uiso 0.90 1 d PR A .
C34 C -0.1707(3) 0.13222(12) -0.51778(11) 0.0184(3) Uani 1 1 d . A .
N1S N 0.4845(3) 0.41321(14) 0.38388(14) 0.0398(5) Uani 1 1 d . . .
C1S C 0.3861(3) 0.39175(14) 0.42554(14) 0.0274(4) Uani 1 1 d . . .
C2S C 0.2577(3) 0.36461(16) 0.47644(14) 0.0326(4) Uani 1 1 d . . .
H2S1 H 0.2957 0.4077 0.5391 0.049 Uiso 1 1 calc R . .
H2S2 H 0.2643 0.3007 0.4762 0.049 Uiso 1 1 calc R . .
H2S3 H 0.1261 0.3670 0.4485 0.049 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
N1 Cu1 N4 135.49(6) . . ?
N1 Cu1 N3 119.68(6) . . ?
N4 Cu1 N3 82.66(6) . . ?
N1 Cu1 N2 82.89(6) . . ?
N4 Cu1 N2 111.68(6) . . ?
N3 Cu1 N2 131.68(6) . . ?
C1 N1 C11 118.54(15) . . ?
C1 N1 Cu1 129.96(12) . . ?
C11 N1 Cu1 111.48(11) . . ?
C10 N2 C12 118.50(15) . . ?
C10 N2 Cu1 130.12(12) . . ?
C12 N2 Cu1 111.08(11) . . ?
C15 N3 C25 118.28(15) . . ?
C15 N3 Cu1 130.38(12) . . ?
C25 N3 Cu1 111.32(11) . . ?
C24 N4 C26 118.51(15) . . ?
C24 N4 Cu1 129.42(12) . . ?
C26 N4 Cu1 111.50(11) . . ?
O3 N5 O2 123.01(17) . . ?
O3 N5 C34 118.53(16) . . ?
O2 N5 C34 118.42(16) . . ?
O4 N6 O5 123.23(17) . . ?
O4 N6 C32 118.79(16) . . ?
O5 N6 C32 117.95(17) . . ?
O6 N7 O7 122.84(17) . . ?
O6 N7 C30 118.50(15) . . ?
O7 N7 C30 118.65(17) . . ?
N1 C1 C2 121.41(16) . . ?
N1 C1 C13 117.82(15) . . ?
C2 C1 C13 120.76(16) . . ?
C3 C2 C1 120.37(17) . . ?
C2 C3 C4 119.39(17) . . ?
C11 C4 C3 117.06(17) . . ?
C11 C4 C5 119.70(17) . . ?
C3 C4 C5 123.23(17) . . ?
C6 C5 C4 120.80(17) . . ?
C5 C6 C7 120.80(17) . . ?
C12 C7 C8 117.03(16) . . ?
C12 C7 C6 119.72(17) . . ?
C8 C7 C6 123.23(16) . . ?
C9 C8 C7 119.44(17) . . ?
C8 C9 C10 120.23(17) . . ?
N2 C10 C9 121.40(16) . . ?
N2 C10 C14 118.44(15) . . ?
C9 C10 C14 120.16(16) . . ?
N1 C11 C4 123.20(16) . . ?
N1 C11 C12 117.31(15) . . ?
C4 C11 C12 119.50(16) . . ?
N2 C12 C7 123.31(16) . . ?
N2 C12 C11 117.24(15) . . ?
C7 C12 C11 119.43(15) . . ?
N3 C15 C16 121.42(18) . . ?
N3 C15 C27 117.83(16) . . ?
C16 C15 C27 120.75(17) . . ?
C17 C16 C15 120.13(18) . . ?
C16 C17 C18 120.06(17) . . ?
C25 C18 C17 116.64(17) . . ?
C25 C18 C19 119.50(17) . . ?
C17 C18 C19 123.86(17) . . ?
C20 C19 C18 120.91(17) . . ?
C19 C20 C21 121.09(17) . . ?
C26 C21 C22 116.87(16) . . ?
C26 C21 C20 119.34(17) . . ?
C22 C21 C20 123.79(17) . . ?
C23 C22 C21 119.60(17) . . ?
C22 C23 C24 120.38(17) . . ?
N4 C24 C23 121.36(16) . . ?
N4 C24 C28 117.77(15) . . ?
C23 C24 C28 120.87(16) . . ?
N3 C25 C18 123.41(16) . . ?
N3 C25 C26 117.15(15) . . ?
C18 C25 C26 119.43(16) . . ?
N4 C26 C21 123.21(16) . . ?
N4 C26 C25 117.11(15) . . ?
C21 C26 C25 119.68(15) . . ?
O1A C29 C34 123.27(17) . . ?
O1A C29 C30 123.25(17) . . ?
C34 C29 C30 113.11(16) . . ?
C31 C30 C29 124.28(16) . . ?
C31 C30 N7 117.66(15) . . ?
C29 C30 N7 118.03(15) . . ?
O1B C31 C30 124.4(3) . . ?
O1B C31 C32 113.5(3) . . ?
C30 C31 C32 117.99(16) . . ?
C33 C32 C31 121.49(16) . . ?
C33 C32 N6 118.97(16) . . ?
C31 C32 N6 119.54(16) . . ?
O1C C33 C34 118.3(7) . . ?
O1C C33 C32 118.9(7) . . ?
C34 C33 C32 118.68(16) . . ?
C33 C34 C29 124.38(16) . . ?
C33 C34 N5 117.18(15) . . ?
C29 C34 N5 118.41(15) . . ?
N1S C1S C2S 178.6(2) . . ?
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 N1 2.0260(14) . ?
Cu1 N4 2.0302(14) . ?
Cu1 N3 2.0373(14) . ?
Cu1 N2 2.0434(14) . ?
O1A C29 1.297(3) . ?
O1B C31 1.374(7) . ?
O1C C33 1.362(16) . ?
O2 N5 1.229(2) . ?
O3 N5 1.225(2) . ?
O4 N6 1.225(2) . ?
O5 N6 1.237(2) . ?
O6 N7 1.224(2) . ?
O7 N7 1.225(2) . ?
N1 C1 1.333(2) . ?
N1 C11 1.370(2) . ?
N2 C10 1.331(2) . ?
N2 C12 1.367(2) . ?
N3 C15 1.337(2) . ?
N3 C25 1.366(2) . ?
N4 C24 1.334(2) . ?
N4 C26 1.366(2) . ?
N5 C34 1.453(2) . ?
N6 C32 1.439(2) . ?
N7 C30 1.450(2) . ?
C1 C2 1.412(2) . ?
C1 C13 1.498(2) . ?
C2 C3 1.370(3) . ?
C3 C4 1.411(3) . ?
C4 C11 1.405(2) . ?
C4 C5 1.433(3) . ?
C5 C6 1.354(3) . ?
C6 C7 1.434(3) . ?
C7 C12 1.404(2) . ?
C7 C8 1.409(3) . ?
C8 C9 1.369(3) . ?
C9 C10 1.415(2) . ?
C10 C14 1.500(2) . ?
C11 C12 1.439(2) . ?
C15 C16 1.414(3) . ?
C15 C27 1.499(3) . ?
C16 C17 1.359(3) . ?
C17 C18 1.408(3) . ?
C18 C25 1.406(2) . ?
C18 C19 1.434(3) . ?
C19 C20 1.351(3) . ?
C20 C21 1.432(3) . ?
C21 C26 1.406(2) . ?
C21 C22 1.410(3) . ?
C22 C23 1.364(3) . ?
C23 C24 1.410(2) . ?
C24 C28 1.494(2) . ?
C25 C26 1.439(2) . ?
C29 C34 1.436(2) . ?
C29 C30 1.437(2) . ?
C30 C31 1.391(2) . ?
C31 C32 1.404(2) . ?
C32 C33 1.395(2) . ?
C33 C34 1.379(2) . ?
N1S C1S 1.144(3) . ?
C1S C2S 1.444(3) . ?
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
N4 Cu1 N1 C1 67.67(17) . . . . ?
N3 Cu1 N1 C1 -44.04(17) . . . . ?
N2 Cu1 N1 C1 -178.48(16) . . . . ?
N4 Cu1 N1 C11 -113.96(12) . . . . ?
N3 Cu1 N1 C11 134.33(11) . . . . ?
N2 Cu1 N1 C11 -0.11(11) . . . . ?
N1 Cu1 N2 C10 -173.87(15) . . . . ?
N4 Cu1 N2 C10 -37.50(16) . . . . ?
N3 Cu1 N2 C10 62.28(17) . . . . ?
N1 Cu1 N2 C12 -0.33(11) . . . . ?
N4 Cu1 N2 C12 136.04(11) . . . . ?
N3 Cu1 N2 C12 -124.18(11) . . . . ?
N1 Cu1 N3 C15 -36.70(17) . . . . ?
N4 Cu1 N3 C15 -175.66(16) . . . . ?
N2 Cu1 N3 C15 71.76(17) . . . . ?
N1 Cu1 N3 C25 141.58(11) . . . . ?
N4 Cu1 N3 C25 2.63(11) . . . . ?
N2 Cu1 N3 C25 -109.95(12) . . . . ?
N1 Cu1 N4 C24 58.93(17) . . . . ?
N3 Cu1 N4 C24 -175.55(15) . . . . ?
N2 Cu1 N4 C24 -43.46(16) . . . . ?
N1 Cu1 N4 C26 -130.00(11) . . . . ?
N3 Cu1 N4 C26 -4.48(11) . . . . ?
N2 Cu1 N4 C26 127.61(11) . . . . ?
C11 N1 C1 C2 0.8(2) . . . . ?
Cu1 N1 C1 C2 179.09(13) . . . . ?
C11 N1 C1 C13 179.91(15) . . . . ?
Cu1 N1 C1 C13 -1.8(2) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C13 C1 C2 C3 -178.51(17) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C11 0.8(3) . . . . ?
C2 C3 C4 C5 -179.74(18) . . . . ?
C11 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C6 -179.50(18) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C12 -2.1(3) . . . . ?
C5 C6 C7 C8 176.27(18) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C9 -178.13(18) . . . . ?
C7 C8 C9 C10 -2.2(3) . . . . ?
C12 N2 C10 C9 1.3(2) . . . . ?
Cu1 N2 C10 C9 174.40(13) . . . . ?
C12 N2 C10 C14 -178.20(15) . . . . ?
Cu1 N2 C10 C14 -5.1(2) . . . . ?
C8 C9 C10 N2 1.5(3) . . . . ?
C8 C9 C10 C14 -179.09(17) . . . . ?
C1 N1 C11 C4 -1.4(2) . . . . ?
Cu1 N1 C11 C4 180.00(13) . . . . ?
C1 N1 C11 C12 179.11(15) . . . . ?
Cu1 N1 C11 C12 0.54(18) . . . . ?
C3 C4 C11 N1 0.6(3) . . . . ?
C5 C4 C11 N1 -178.88(16) . . . . ?
C3 C4 C11 C12 -179.92(16) . . . . ?
C5 C4 C11 C12 0.6(2) . . . . ?
C10 N2 C12 C7 -3.3(2) . . . . ?
Cu1 N2 C12 C7 -177.68(13) . . . . ?
C10 N2 C12 C11 175.10(15) . . . . ?
Cu1 N2 C12 C11 0.71(18) . . . . ?
C8 C7 C12 N2 2.5(3) . . . . ?
C6 C7 C12 N2 -179.00(16) . . . . ?
C8 C7 C12 C11 -175.85(16) . . . . ?
C6 C7 C12 C11 2.6(3) . . . . ?
N1 C11 C12 N2 -0.9(2) . . . . ?
C4 C11 C12 N2 179.65(15) . . . . ?
N1 C11 C12 C7 177.59(15) . . . . ?
C4 C11 C12 C7 -1.9(2) . . . . ?
C25 N3 C15 C16 0.9(3) . . . . ?
Cu1 N3 C15 C16 179.13(13) . . . . ?
C25 N3 C15 C27 -179.73(15) . . . . ?
Cu1 N3 C15 C27 -1.5(2) . . . . ?
N3 C15 C16 C17 1.0(3) . . . . ?
C27 C15 C16 C17 -178.27(18) . . . . ?
C15 C16 C17 C18 -1.5(3) . . . . ?
C16 C17 C18 C25 0.1(3) . . . . ?
C16 C17 C18 C19 179.75(18) . . . . ?
C25 C18 C19 C20 0.0(3) . . . . ?
C17 C18 C19 C20 -179.69(18) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C26 -0.3(3) . . . . ?
C19 C20 C21 C22 179.27(17) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C20 C21 C22 C23 179.76(17) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C26 N4 C24 C23 0.4(2) . . . . ?
Cu1 N4 C24 C23 170.92(12) . . . . ?
C26 N4 C24 C28 -178.83(15) . . . . ?
Cu1 N4 C24 C28 -8.3(2) . . . . ?
C22 C23 C24 N4 1.6(3) . . . . ?
C22 C23 C24 C28 -179.21(17) . . . . ?
C15 N3 C25 C18 -2.5(2) . . . . ?
Cu1 N3 C25 C18 178.97(13) . . . . ?
C15 N3 C25 C26 178.13(15) . . . . ?
Cu1 N3 C25 C26 -0.39(18) . . . . ?
C17 C18 C25 N3 2.0(3) . . . . ?
C19 C18 C25 N3 -177.70(16) . . . . ?
C17 C18 C25 C26 -178.64(16) . . . . ?
C19 C18 C25 C26 1.6(2) . . . . ?
C24 N4 C26 C21 -2.6(2) . . . . ?
Cu1 N4 C26 C21 -174.75(13) . . . . ?
C24 N4 C26 C25 177.77(15) . . . . ?
Cu1 N4 C26 C25 5.61(18) . . . . ?
C22 C21 C26 N4 2.7(2) . . . . ?
C20 C21 C26 N4 -177.66(15) . . . . ?
C22 C21 C26 C25 -177.66(15) . . . . ?
C20 C21 C26 C25 2.0(2) . . . . ?
N3 C25 C26 N4 -3.6(2) . . . . ?
C18 C25 C26 N4 177.02(15) . . . . ?
N3 C25 C26 C21 176.76(15) . . . . ?
C18 C25 C26 C21 -2.6(2) . . . . ?
O1A C29 C30 C31 -171.68(19) . . . . ?
C34 C29 C30 C31 1.4(3) . . . . ?
O1A C29 C30 N7 6.5(3) . . . . ?
C34 C29 C30 N7 179.60(16) . . . . ?
O6 N7 C30 C31 24.3(3) . . . . ?
O7 N7 C30 C31 -154.64(18) . . . . ?
O6 N7 C30 C29 -154.00(18) . . . . ?
O7 N7 C30 C29 27.1(3) . . . . ?
C29 C30 C31 O1B -155.2(4) . . . . ?
N7 C30 C31 O1B 26.7(4) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
N7 C30 C31 C32 -177.70(16) . . . . ?
O1B C31 C32 C33 157.4(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
O1B C31 C32 N6 -22.9(4) . . . . ?
C30 C31 C32 N6 178.88(16) . . . . ?
O4 N6 C32 C33 3.7(3) . . . . ?
O5 N6 C32 C33 -174.42(19) . . . . ?
O4 N6 C32 C31 -175.98(18) . . . . ?
O5 N6 C32 C31 5.9(3) . . . . ?
C31 C32 C33 O1C -157.8(8) . . . . ?
N6 C32 C33 O1C 22.5(8) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
N6 C32 C33 C34 179.41(16) . . . . ?
O1C C33 C34 C29 160.2(8) . . . . ?
C32 C33 C34 C29 3.1(3) . . . . ?
O1C C33 C34 N5 -21.6(8) . . . . ?
C32 C33 C34 N5 -178.71(16) . . . . ?
O1A C29 C34 C33 169.82(19) . . . . ?
C30 C29 C34 C33 -3.3(3) . . . . ?
O1A C29 C34 N5 -8.3(3) . . . . ?
C30 C29 C34 N5 178.57(16) . . . . ?
O3 N5 C34 C33 -30.2(3) . . . . ?
O2 N5 C34 C33 147.5(2) . . . . ?
O3 N5 C34 C29 148.10(19) . . . . ?
O2 N5 C34 C29 -34.2(3) . . . . ?
