#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:50:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178584 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/95/4069503.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_4069503
loop_
_publ_author_name
'Oguadinma, Paul O.'
'Schaper, Frank'
_publ_section_title
;
 Bis(2-phenylethyl)-nacnac: A Chiral Diketiminate Ligand and Its Copper
 Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4089
_journal_paper_doi               10.1021/om9002279
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C28 H35 Cu N4'
_chemical_formula_sum            'C28 H35 Cu N4'
_chemical_formula_weight         491.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 115.8380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.3922(8)
_cell_length_b                   19.2373(9)
_cell_length_c                   18.4203(12)
_cell_measurement_reflns_used    12107
_cell_measurement_temperature    150
_cell_measurement_theta_max      50.70
_cell_measurement_theta_min      2.67
_cell_volume                     5228.0(5)
_computing_cell_refinement       'APEX II (Bruker, 2006)'
_computing_data_collection       'APEX II (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68189
_diffrn_reflns_theta_full        72.65
_diffrn_reflns_theta_max         72.65
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         19992
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0607
_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)+(0.0871P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                11723
_reflns_number_total             19992
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om9002279_si_002.cif
_cod_data_source_block           paul12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (152
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (217
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (264 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4069503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.42143(6) 0.43856(4) 0.75858(5) 0.0360(2) Uani 1 1 d . . .
Cu2 Cu 0.18395(6) -0.05103(5) 0.73059(5) 0.0431(3) Uani 1 1 d . . .
Cu3 Cu 0.09235(6) -0.08972(5) 0.24615(5) 0.0426(3) Uani 1 1 d . . .
Cu4 Cu 0.31790(6) 0.40431(4) 0.25609(5) 0.0393(2) Uani 1 1 d . . .
N1 N 0.5129(3) 0.3656(3) 0.8116(3) 0.0400(13) Uani 1 1 d . . .
N2 N 0.4994(3) 0.5217(3) 0.7860(3) 0.0352(12) Uani 1 1 d . . .
N3 N 0.2878(3) 0.4290(3) 0.6947(3) 0.0393(13) Uani 1 1 d . . .
N4 N 0.0090(3) 0.4098(3) 0.5470(3) 0.0540(15) Uani 1 1 d . . .
N5 N 0.2315(4) 0.0168(3) 0.6782(3) 0.0434(14) Uani 1 1 d . . .
N6 N 0.2246(3) -0.1409(3) 0.7027(3) 0.0358(12) Uani 1 1 d . . .
N7 N 0.1140(3) -0.0391(3) 0.7945(3) 0.0427(13) Uani 1 1 d . . .
N8 N -0.0084(3) -0.0680(3) 0.9505(3) 0.0501(15) Uani 1 1 d . . .
N9 N -0.0026(3) -0.0235(3) 0.2245(3) 0.0406(13) Uani 1 1 d . . .
N10 N 0.0238(4) -0.1703(3) 0.1857(3) 0.0444(14) Uani 1 1 d D A .
N11 N 0.2233(3) -0.0864(3) 0.3107(3) 0.0436(13) Uani 1 1 d . . .
N12 N 0.5036(3) -0.0941(3) 0.4598(3) 0.0446(13) Uani 1 1 d . . .
N13 N 0.2590(3) 0.3259(3) 0.2800(3) 0.0381(12) Uani 1 1 d . . .
N14 N 0.2869(4) 0.4800(3) 0.3092(3) 0.0449(14) Uani 1 1 d . . .
N15 N 0.3858(3) 0.4157(3) 0.1917(3) 0.0382(12) Uani 1 1 d . . .
N16 N 0.5188(3) 0.4292(3) 0.0429(3) 0.0368(12) Uani 1 1 d . . .
C1 C 0.6699(4) 0.3282(4) 0.9035(4) 0.0494(17) Uani 1 1 d . . .
H1A H 0.6739 0.2935 0.8663 0.074 Uiso 1 1 calc R . .
H1B H 0.6540 0.3053 0.9431 0.074 Uiso 1 1 calc R . .
H1C H 0.7286 0.3516 0.9315 0.074 Uiso 1 1 calc R . .
C2 C 0.5973(4) 0.3817(3) 0.8563(3) 0.0327(14) Uani 1 1 d . . .
C3 C 0.6294(4) 0.4517(3) 0.8675(3) 0.0327(13) Uani 1 1 d . . .
H3A H 0.6912 0.4563 0.9054 0.039 Uiso 1 1 calc R . .
C4 C 0.5879(4) 0.5149(3) 0.8337(3) 0.0349(14) Uani 1 1 d . . .
C5 C 0.6515(4) 0.5766(3) 0.8562(4) 0.0441(16) Uani 1 1 d . . .
H5A H 0.6259 0.6147 0.8750 0.066 Uiso 1 1 calc R . .
H5B H 0.6594 0.5918 0.8089 0.066 Uiso 1 1 calc R . .
H5C H 0.7104 0.5632 0.8992 0.066 Uiso 1 1 calc R . .
C6 C 0.4436(5) 0.2705(3) 0.7163(4) 0.0394(15) Uani 1 1 d . . .
C7 C 0.4999(5) 0.2571(4) 0.6786(4) 0.057(2) Uani 1 1 d . . .
H7A H 0.5637 0.2608 0.7091 0.068 Uiso 1 1 calc R . .
C8 C 0.4652(7) 0.2388(4) 0.5986(5) 0.075(3) Uani 1 1 d . . .
H8A H 0.5061 0.2301 0.5758 0.090 Uiso 1 1 calc R . .
C9 C 0.3749(7) 0.2326(4) 0.5509(5) 0.071(2) Uani 1 1 d . . .
H9A H 0.3521 0.2197 0.4957 0.085 Uiso 1 1 calc R . .
C10 C 0.3181(6) 0.2461(4) 0.5868(5) 0.072(2) Uani 1 1 d . . .
H10A H 0.2543 0.2435 0.5554 0.087 Uiso 1 1 calc R . .
C11 C 0.3524(6) 0.2635(4) 0.6678(4) 0.061(2) Uani 1 1 d . . .
H11A H 0.3112 0.2708 0.6907 0.073 Uiso 1 1 calc R . .
C12 C 0.4832(4) 0.2898(3) 0.8027(4) 0.0388(15) Uani 1 1 d . . .
H12A H 0.5387 0.2609 0.8315 0.047 Uiso 1 1 calc R . .
C13 C 0.4227(5) 0.2796(3) 0.8451(4) 0.058(2) Uani 1 1 d . . .
H13A H 0.4010 0.2314 0.8380 0.087 Uiso 1 1 calc R . .
H13B H 0.3708 0.3112 0.8220 0.087 Uiso 1 1 calc R . .
H13C H 0.4573 0.2895 0.9028 0.087 Uiso 1 1 calc R . .
C14 C 0.4428(4) 0.6319(3) 0.8186(3) 0.0353(14) Uani 1 1 d . . .
C15 C 0.3845(4) 0.6059(3) 0.8467(3) 0.0415(16) Uani 1 1 d . . .
H15A H 0.3580 0.5616 0.8278 0.050 Uiso 1 1 calc R . .
C16 C 0.3621(4) 0.6400(4) 0.9006(4) 0.0489(17) Uani 1 1 d . . .
H16A H 0.3222 0.6195 0.9196 0.059 Uiso 1 1 calc R . .
C17 C 0.3989(5) 0.7051(4) 0.9267(4) 0.0547(19) Uani 1 1 d . . .
H17A H 0.3830 0.7300 0.9632 0.066 Uiso 1 1 calc R . .
C18 C 0.4587(5) 0.7347(4) 0.9005(4) 0.0502(18) Uani 1 1 d . . .
H18A H 0.4853 0.7787 0.9206 0.060 Uiso 1 1 calc R . .
C19 C 0.4794(5) 0.6995(3) 0.8450(4) 0.0472(17) Uani 1 1 d . . .
H19A H 0.5177 0.7203 0.8245 0.057 Uiso 1 1 calc R . .
C20 C 0.4638(4) 0.5946(3) 0.7581(3) 0.0363(14) Uani 1 1 d . . .
H20A H 0.5114 0.6214 0.7498 0.044 Uiso 1 1 calc R . .
C21 C 0.3787(5) 0.5908(3) 0.6774(3) 0.0444(17) Uani 1 1 d . . .
H21A H 0.3493 0.6364 0.6648 0.067 Uiso 1 1 calc R . .
H21B H 0.3367 0.5564 0.6813 0.067 Uiso 1 1 calc R . .
H21C H 0.3959 0.5771 0.6347 0.067 Uiso 1 1 calc R . .
C22 C 0.2303(4) 0.4051(3) 0.7240(3) 0.0378(14) Uani 1 1 d . . .
H22A H 0.2542 0.3952 0.7800 0.045 Uiso 1 1 calc R . .
C23 C 0.1403(4) 0.3946(3) 0.6777(4) 0.0438(16) Uani 1 1 d . . .
H23A H 0.1052 0.3727 0.7008 0.053 Uiso 1 1 calc R . .
C24 C 0.0978(4) 0.4154(3) 0.5957(4) 0.0392(15) Uani 1 1 d . . .
C25 C 0.1591(4) 0.4411(4) 0.5669(3) 0.0462(17) Uani 1 1 d . . .
H25A H 0.1369 0.4566 0.5127 0.055 Uiso 1 1 calc R . .
C26 C 0.2495(4) 0.4438(3) 0.6161(3) 0.0383(14) Uani 1 1 d . . .
H26A H 0.2884 0.4574 0.5926 0.046 Uiso 1 1 calc R . .
C27 C -0.0501(4) 0.3712(4) 0.5745(4) 0.064(2) Uani 1 1 d . . .
H27A H -0.0233 0.3257 0.5953 0.096 Uiso 1 1 calc R . .
H27B H -0.1099 0.3649 0.5292 0.096 Uiso 1 1 calc R . .
H27C H -0.0564 0.3975 0.6174 0.096 Uiso 1 1 calc R . .
C28 C -0.0315(4) 0.4434(4) 0.4705(4) 0.062(2) Uani 1 1 d . . .
H28A H -0.0060 0.4902 0.4752 0.093 Uiso 1 1 calc R . .
H28B H -0.0971 0.4468 0.4526 0.093 Uiso 1 1 calc R . .
H28C H -0.0193 0.4165 0.4312 0.093 Uiso 1 1 calc R . .
C29 C 0.3001(5) 0.0453(4) 0.5850(4) 0.063(2) Uani 1 1 d . . .
H29A H 0.2528 0.0802 0.5585 0.094 Uiso 1 1 calc R . .
H29B H 0.3119 0.0202 0.5443 0.094 Uiso 1 1 calc R . .
H29C H 0.3558 0.0684 0.6228 0.094 Uiso 1 1 calc R . .
C30 C 0.2685(4) -0.0064(4) 0.6315(4) 0.0439(17) Uani 1 1 d . . .
C31 C 0.2790(4) -0.0755(3) 0.6205(3) 0.0366(15) Uani 1 1 d . . .
H31A H 0.2983 -0.0832 0.5795 0.044 Uiso 1 1 calc R . .
C32 C 0.2679(4) -0.1388(3) 0.6556(3) 0.0353(15) Uani 1 1 d . . .
C33 C 0.3056(5) -0.2014(4) 0.6361(4) 0.0502(18) Uani 1 1 d . . .
H33A H 0.3520 -0.2215 0.6858 0.075 Uiso 1 1 calc R . .
H33B H 0.3329 -0.1890 0.5999 0.075 Uiso 1 1 calc R . .
H33C H 0.2571 -0.2354 0.6095 0.075 Uiso 1 1 calc R . .
C34 C 0.2866(5) 0.1028(3) 0.7853(4) 0.0441(16) Uani 1 1 d . . .
C35 C 0.2558(5) 0.1291(3) 0.8375(4) 0.0457(17) Uani 1 1 d . . .
H35A H 0.1945 0.1441 0.8169 0.055 Uiso 1 1 calc R . .
C36 C 0.3092(5) 0.1347(4) 0.9179(4) 0.0532(18) Uani 1 1 d . . .
H36A H 0.2843 0.1507 0.9527 0.064 Uiso 1 1 calc R . .
C37 C 0.4010(6) 0.1170(4) 0.9496(4) 0.059(2) Uani 1 1 d . . .
H37A H 0.4394 0.1225 1.0055 0.071 Uiso 1 1 calc R . .
C38 C 0.4345(5) 0.0916(3) 0.8989(4) 0.0512(18) Uani 1 1 d . . .
H38A H 0.4970 0.0801 0.9195 0.061 Uiso 1 1 calc R . .
C39 C 0.3776(5) 0.0824(3) 0.8167(4) 0.0539(19) Uani 1 1 d . . .
H39A H 0.4006 0.0623 0.7823 0.065 Uiso 1 1 calc R . .
C40 C 0.2294(5) 0.0917(3) 0.6954(4) 0.0465(17) Uani 1 1 d . . .
H40A H 0.2562 0.1187 0.6647 0.056 Uiso 1 1 calc R . .
C41 C 0.1292(5) 0.1150(5) 0.6679(4) 0.084(3) Uani 1 1 d . . .
H41A H 0.0940 0.1046 0.6105 0.125 Uiso 1 1 calc R . .
H41B H 0.1273 0.1650 0.6767 0.125 Uiso 1 1 calc R . .
H41C H 0.1033 0.0899 0.6993 0.125 Uiso 1 1 calc R . .
C42 C 0.1488(5) -0.2572(3) 0.6738(4) 0.0410(16) Uani 1 1 d . . .
C43 C 0.1664(5) -0.3280(3) 0.6747(4) 0.0490(18) Uani 1 1 d . . .
H43A H 0.2230 -0.3458 0.7127 0.059 Uiso 1 1 calc R . .
C44 C 0.1030(6) -0.3723(4) 0.6215(5) 0.071(2) Uani 1 1 d . . .
H44A H 0.1165 -0.4205 0.6234 0.085 Uiso 1 1 calc R . .
C45 C 0.0215(6) -0.3488(5) 0.5662(4) 0.066(2) Uani 1 1 d . . .
H45A H -0.0217 -0.3801 0.5296 0.079 Uiso 1 1 calc R . .
C46 C 0.0029(5) -0.2800(4) 0.5640(4) 0.060(2) Uani 1 1 d . . .
H46A H -0.0534 -0.2626 0.5249 0.072 Uiso 1 1 calc R . .
C47 C 0.0652(5) -0.2354(4) 0.6183(4) 0.064(2) Uani 1 1 d . . .
H47A H 0.0497 -0.1877 0.6173 0.077 Uiso 1 1 calc R . .
C48 C 0.2183(5) -0.2085(3) 0.7364(4) 0.0417(16) Uani 1 1 d . . .
H48A H 0.2792 -0.2313 0.7587 0.050 Uiso 1 1 calc R . .
C49 C 0.1888(5) -0.2004(4) 0.8043(4) 0.0490(18) Uani 1 1 d . . .
H49A H 0.2334 -0.1722 0.8477 0.073 Uiso 1 1 calc R . .
H49B H 0.1847 -0.2464 0.8254 0.073 Uiso 1 1 calc R . .
H49C H 0.1295 -0.1776 0.7832 0.073 Uiso 1 1 calc R . .
C50 C 0.0307(4) -0.0641(4) 0.7699(4) 0.0512(19) Uani 1 1 d . . .
H50A H -0.0010 -0.0766 0.7146 0.061 Uiso 1 1 calc R . .
C51 C -0.0131(4) -0.0733(4) 0.8174(3) 0.0486(18) Uani 1 1 d . . .
H51A H -0.0733 -0.0908 0.7950 0.058 Uiso 1 1 calc R . .
C52 C 0.0316(4) -0.0568(4) 0.8997(3) 0.0411(15) Uani 1 1 d . . .
C53 C 0.1184(4) -0.0285(3) 0.9246(3) 0.0428(16) Uani 1 1 d . . .
H53A H 0.1519 -0.0140 0.9790 0.051 Uiso 1 1 calc R . .
C54 C 0.1547(4) -0.0218(3) 0.8720(4) 0.0424(15) Uani 1 1 d . . .
H54A H 0.2142 -0.0032 0.8919 0.051 Uiso 1 1 calc R . .
C55 C -0.0913(4) -0.1025(4) 0.9230(4) 0.0530(18) Uani 1 1 d . . .
H55A H -0.1406 -0.0699 0.8934 0.080 Uiso 1 1 calc R . .
H55B H -0.0990 -0.1213 0.9692 0.080 Uiso 1 1 calc R . .
H55C H -0.0927 -0.1406 0.8872 0.080 Uiso 1 1 calc R . .
C56 C 0.0378(5) -0.0490(4) 1.0340(4) 0.071(2) Uani 1 1 d . . .
H56A H 0.0573 -0.0004 1.0384 0.107 Uiso 1 1 calc R . .
H56B H 0.0908 -0.0789 1.0612 0.107 Uiso 1 1 calc R . .
H56C H -0.0033 -0.0545 1.0595 0.107 Uiso 1 1 calc R . .
C57 C -0.1654(4) 0.0124(4) 0.1506(4) 0.063(2) Uani 1 1 d . . .
H57A H -0.1495 0.0558 0.1320 0.094 Uiso 1 1 calc R . .
H57B H -0.1764 0.0218 0.1979 0.094 Uiso 1 1 calc R . .
H57C H -0.2204 -0.0071 0.1073 0.094 Uiso 1 1 calc R . .
C58 C -0.0879(5) -0.0393(4) 0.1731(4) 0.0424(16) Uani 1 1 d . . .
C59 C -0.1120(4) -0.1051(4) 0.1360(4) 0.0489(19) Uani 1 1 d . . .
H59A H -0.1745 -0.1088 0.1000 0.059 Uiso 1 1 calc R . .
C60 C -0.0641(5) -0.1650(4) 0.1411(4) 0.0503(18) Uani 1 1 d . . .
C61 C -0.1208(5) -0.2280(5) 0.0894(4) 0.073(2) Uani 1 1 d . . .
H61A H -0.0947 -0.2439 0.0536 0.109 Uiso 1 1 calc R . .
H61B H -0.1836 -0.2133 0.0572 0.109 Uiso 1 1 calc R . .
H61C H -0.1194 -0.2660 0.1254 0.109 Uiso 1 1 calc R . .
C62 C 0.0217(4) 0.1023(4) 0.2002(4) 0.0444(17) Uani 1 1 d . . .
C63 C -0.0267(5) 0.1647(4) 0.1832(4) 0.060(2) Uani 1 1 d . . .
H63A H -0.0636 0.1746 0.2099 0.071 Uiso 1 1 calc R . .
C64 C -0.0228(5) 0.2125(4) 0.1289(4) 0.065(2) Uani 1 1 d . . .
H64A H -0.0558 0.2549 0.1186 0.078 Uiso 1 1 calc R . .
C65 C 0.0312(5) 0.1970(4) 0.0896(4) 0.058(2) Uani 1 1 d . . .
H65A H 0.0331 0.2282 0.0504 0.070 Uiso 1 1 calc R . .
C66 C 0.0809(5) 0.1376(4) 0.1068(4) 0.0565(19) Uani 1 1 d . . .
H66A H 0.1189 0.1283 0.0811 0.068 Uiso 1 1 calc R . .
C67 C 0.0761(5) 0.0892(4) 0.1636(4) 0.0467(17) Uani 1 1 d . . .
H67A H 0.1111 0.0478 0.1757 0.056 Uiso 1 1 calc R . .
C68 C 0.0128(4) 0.0501(4) 0.2577(4) 0.0472(17) Uani 1 1 d . . .
H68A H -0.0405 0.0636 0.2674 0.057 Uiso 1 1 calc R . .
C69 C 0.0965(4) 0.0504(3) 0.3384(4) 0.0489(18) Uani 1 1 d . . .
H69A H 0.1004 0.0949 0.3656 0.073 Uiso 1 1 calc R . .
H69B H 0.1507 0.0440 0.3295 0.073 Uiso 1 1 calc R . .
H69C H 0.0922 0.0124 0.3721 0.073 Uiso 1 1 calc R . .
C70A C 0.1288(7) -0.2599(4) 0.2740(5) 0.055(3) Uani 0.565(18) 1 d PRDU A 1
C71A C 0.2224(7) -0.2675(4) 0.3087(5) 0.073(4) Uani 0.565(18) 1 d PRDU A 1
H71A H 0.2546 -0.2600 0.2772 0.087 Uiso 0.565(18) 1 calc PR A 1
C72A C 0.2687(12) -0.2861(8) 0.3892(9) 0.072(3) Uani 0.565(18) 1 d PDU A 1
H72A H 0.3328 -0.2904 0.4126 0.086 Uiso 0.565(18) 1 calc PR A 1
C73A C 0.2235(14) -0.2986(9) 0.4361(9) 0.072(3) Uani 0.565(18) 1 d PDU A 1
H73A H 0.2562 -0.3115 0.4911 0.086 Uiso 0.565(18) 1 calc PR A 1
C74A C 0.1335(14) -0.2923(9) 0.4034(9) 0.072(3) Uani 0.565(18) 1 d PDU A 1
H74A H 0.1017 -0.3022 0.4348 0.086 Uiso 0.565(18) 1 calc PR A 1
C75A C 0.0863(13) -0.2716(10) 0.3242(9) 0.055(4) Uani 0.565(18) 1 d PDU A 1
H75A H 0.0226 -0.2650 0.3030 0.065 Uiso 0.565(18) 1 calc PR A 1
C77A C 0.1253(17) -0.2275(13) 0.1361(17) 0.073(6) Uani 0.565(18) 1 d PDU A 1
H77A H 0.0819 -0.2258 0.0790 0.109 Uiso 0.565(18) 1 calc PR A 1
H77B H 0.1674 -0.2662 0.1450 0.109 Uiso 0.565(18) 1 calc PR A 1
H77C H 0.1592 -0.1838 0.1513 0.109 Uiso 0.565(18) 1 calc PR A 1
C70B C 0.1154(14) -0.2598(9) 0.2782(10) 0.055(3) Uani 0.435(18) 1 d PDU A 2
C71B C 0.2072(14) -0.2635(12) 0.3281(13) 0.072(4) Uani 0.435(18) 1 d PDU A 2
H71B H 0.2492 -0.2517 0.3073 0.087 Uiso 0.435(18) 1 calc PR A 2
C72B C 0.2398(16) -0.2842(12) 0.4090(12) 0.072(3) Uani 0.435(18) 1 d PDU A 2
H72B H 0.3029 -0.2818 0.4432 0.086 Uiso 0.435(18) 1 calc PR A 2
C73B C 0.1811(18) -0.3085(11) 0.4403(11) 0.072(3) Uani 0.435(18) 1 d PDU A 2
H73B H 0.2026 -0.3239 0.4945 0.086 Uiso 0.435(18) 1 calc PR A 2
C74B C 0.0939(16) -0.3086(11) 0.3898(12) 0.072(3) Uani 0.435(18) 1 d PDU A 2
H74B H 0.0522 -0.3236 0.4096 0.086 Uiso 0.435(18) 1 calc PR A 2
C75B C 0.0599(15) -0.2883(14) 0.3105(13) 0.055(4) Uani 0.435(18) 1 d PDU A 2
H75B H -0.0030 -0.2938 0.2767 0.066 Uiso 0.435(18) 1 calc PR A 2
C77B C 0.145(2) -0.2217(16) 0.156(2) 0.073(6) Uani 0.435(18) 1 d PDU A 2
H77D H 0.1137 -0.2030 0.1015 0.109 Uiso 0.435(18) 1 calc PR A 2
H77E H 0.1768 -0.2644 0.1556 0.109 Uiso 0.435(18) 1 calc PR A 2
H77F H 0.1881 -0.1874 0.1914 0.109 Uiso 0.435(18) 1 calc PR A 2
C76 C 0.0724(5) -0.2383(4) 0.1894(4) 0.0535(19) Uani 1 1 d D . .
H76A H 0.0254 -0.2750 0.1631 0.064 Uiso 0.565(18) 1 calc PR A 1
H76B H 0.0266 -0.2755 0.1618 0.064 Uiso 0.435(18) 1 d PR A 2
C78 C 0.2857(4) -0.0693(3) 0.2839(4) 0.0402(15) Uani 1 1 d . . .
H78A H 0.2639 -0.0536 0.2297 0.048 Uiso 1 1 calc R . .
C79 C 0.3768(4) -0.0729(3) 0.3281(3) 0.0366(15) Uani 1 1 d . . .
H79A H 0.4160 -0.0624 0.3040 0.044 Uiso 1 1 calc R . .
C80 C 0.4135(4) -0.0924(3) 0.4110(3) 0.0363(14) Uani 1 1 d . . .
C81 C 0.3491(4) -0.1072(4) 0.4403(4) 0.0438(17) Uani 1 1 d . . .
H81A H 0.3687 -0.1183 0.4956 0.053 Uiso 1 1 calc R . .
C82 C 0.2588(4) -0.1057(4) 0.3895(4) 0.0477(18) Uani 1 1 d . . .
H82A H 0.2177 -0.1192 0.4107 0.057 Uiso 1 1 calc R . .
C83 C 0.5688(4) -0.0747(3) 0.4298(4) 0.0423(16) Uani 1 1 d . . .
H83A H 0.5417 -0.0400 0.3869 0.063 Uiso 1 1 calc R . .
H83B H 0.5859 -0.1159 0.4083 0.063 Uiso 1 1 calc R . .
H83C H 0.6228 -0.0550 0.4739 0.063 Uiso 1 1 calc R . .
C84 C 0.5356(4) -0.1239(4) 0.5402(3) 0.0503(18) Uani 1 1 d . . .
H84A H 0.5052 -0.1684 0.5369 0.075 Uiso 1 1 calc R . .
H84B H 0.5220 -0.0920 0.5749 0.075 Uiso 1 1 calc R . .
H84C H 0.6013 -0.1313 0.5629 0.075 Uiso 1 1 calc R . .
C85 C 0.2190(6) 0.5238(4) 0.3967(5) 0.075(3) Uani 1 1 d . . .
H85A H 0.1899 0.5626 0.3599 0.112 Uiso 1 1 calc R . .
H85B H 0.2749 0.5402 0.4415 0.112 Uiso 1 1 calc R . .
H85C H 0.1778 0.5057 0.4178 0.112 Uiso 1 1 calc R . .
C86 C 0.2412(5) 0.4674(4) 0.3521(4) 0.0457(17) Uani 1 1 d . . .
C87 C 0.2126(4) 0.3998(3) 0.3611(3) 0.0354(14) Uani 1 1 d . . .
H87A H 0.1856 0.3978 0.3974 0.042 Uiso 1 1 calc R . .
C88 C 0.2161(4) 0.3353(4) 0.3274(3) 0.0394(16) Uani 1 1 d . . .
C89 C 0.1708(5) 0.2759(4) 0.3478(4) 0.0517(18) Uani 1 1 d . . .
H89A H 0.1239 0.2562 0.2980 0.078 Uiso 1 1 calc R . .
H89B H 0.1430 0.2926 0.3821 0.078 Uiso 1 1 calc R . .
H89C H 0.2158 0.2401 0.3766 0.078 Uiso 1 1 calc R . .
C90 C 0.3319(5) 0.2113(3) 0.3100(4) 0.0446(17) Uani 1 1 d . . .
C91 C 0.4249(5) 0.2324(4) 0.3414(4) 0.0542(19) Uani 1 1 d . . .
H91A H 0.4403 0.2743 0.3232 0.065 Uiso 1 1 calc R . .
C92 C 0.4920(6) 0.1922(4) 0.3979(4) 0.063(2) Uani 1 1 d . . .
H92A H 0.5527 0.2087 0.4205 0.075 Uiso 1 1 calc R . .
C93 C 0.4740(7) 0.1291(5) 0.4227(5) 0.078(3) Uani 1 1 d . . .
H93A H 0.5215 0.1014 0.4604 0.094 Uiso 1 1 calc R . .
C94 C 0.3872(7) 0.1078(4) 0.3920(5) 0.070(2) Uani 1 1 d . . .
H94A H 0.3740 0.0647 0.4098 0.083 Uiso 1 1 calc R . .
C95 C 0.3163(6) 0.1462(3) 0.3356(4) 0.0546(19) Uani 1 1 d . . .
H95A H 0.2564 0.1281 0.3140 0.066 Uiso 1 1 calc R . .
C96 C 0.2574(4) 0.2548(3) 0.2485(4) 0.0400(15) Uani 1 1 d . . .
H96A H 0.1977 0.2328 0.2371 0.048 Uiso 1 1 calc R . .
C97 C 0.2687(4) 0.2571(3) 0.1699(3) 0.0410(16) Uani 1 1 d . . .
H97A H 0.2202 0.2854 0.1298 0.061 Uiso 1 1 calc R . .
H97B H 0.2656 0.2098 0.1491 0.061 Uiso 1 1 calc R . .
H97C H 0.3276 0.2777 0.1807 0.061 Uiso 1 1 calc R . .
C98 C 0.2861(6) 0.5744(3) 0.2183(4) 0.0517(19) Uani 1 1 d . . .
C99 C 0.1947(6) 0.5676(4) 0.1664(5) 0.066(2) Uani 1 1 d . . .
H99A H 0.1546 0.5487 0.1860 0.079 Uiso 1 1 calc R . .
C100 C 0.1614(7) 0.5881(4) 0.0869(6) 0.084(3) Uani 1 1 d . . .
H10B H 0.0986 0.5834 0.0521 0.101 Uiso 1 1 calc R . .
C101 C 0.2194(8) 0.6152(4) 0.0582(5) 0.081(3) Uani 1 1 d . . .
H10C H 0.1967 0.6284 0.0031 0.097 Uiso 1 1 calc R . .
C102 C 0.3122(7) 0.6237(4) 0.1098(5) 0.076(3) Uani 1 1 d . . .
H10D H 0.3515 0.6434 0.0897 0.092 Uiso 1 1 calc R . .
C103 C 0.3457(6) 0.6035(4) 0.1888(5) 0.066(2) Uani 1 1 d . . .
H10E H 0.4084 0.6089 0.2237 0.080 Uiso 1 1 calc R . .
C104 C 0.3193(5) 0.5536(4) 0.3045(4) 0.0539(19) Uani 1 1 d . . .
H10F H 0.2930 0.5862 0.3310 0.065 Uiso 1 1 calc R . .
C105 C 0.4209(6) 0.5528(4) 0.3529(5) 0.085(3) Uani 1 1 d . . .
H10G H 0.4446 0.6001 0.3565 0.128 Uiso 1 1 calc R . .
H10H H 0.4479 0.5225 0.3265 0.128 Uiso 1 1 calc R . .
H10I H 0.4363 0.5353 0.4073 0.128 Uiso 1 1 calc R . .
C106 C 0.3426(4) 0.4324(3) 0.1142(3) 0.0424(15) Uani 1 1 d . . .
H10J H 0.2796 0.4418 0.0932 0.051 Uiso 1 1 calc R . .
C107 C 0.3809(4) 0.4371(3) 0.0631(3) 0.0398(15) Uani 1 1 d . . .
H10K H 0.3447 0.4478 0.0079 0.048 Uiso 1 1 calc R . .
C108 C 0.4766(4) 0.4260(3) 0.0921(3) 0.0374(15) Uani 1 1 d . . .
C109 C 0.5230(4) 0.4111(4) 0.1753(3) 0.0424(15) Uani 1 1 d . . .
H10L H 0.5868 0.4045 0.1992 0.051 Uiso 1 1 calc R . .
C110 C 0.4773(4) 0.4060(4) 0.2218(4) 0.0536(19) Uani 1 1 d . . .
H11B H 0.5105 0.3952 0.2774 0.064 Uiso 1 1 calc R . .
C111 C 0.4693(4) 0.4540(4) -0.0397(3) 0.0482(17) Uani 1 1 d . . .
H11C H 0.4114 0.4293 -0.0658 0.072 Uiso 1 1 calc R . .
H11D H 0.5053 0.4454 -0.0696 0.072 Uiso 1 1 calc R . .
H11E H 0.4580 0.5040 -0.0393 0.072 Uiso 1 1 calc R . .
C112 C 0.6147(4) 0.4177(4) 0.0734(4) 0.0527(18) Uani 1 1 d . . .
H11F H 0.6298 0.3715 0.0981 0.079 Uiso 1 1 calc R . .
H11G H 0.6474 0.4531 0.1140 0.079 Uiso 1 1 calc R . .
H11H H 0.6322 0.4207 0.0290 0.079 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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_publ_flag
N2 CU1 N1 100.5(2) y
N2 CU1 N3 130.5(2) y
N1 CU1 N3 129.0(2) y
N5 CU2 N7 131.9(2) y
N5 CU2 N6 101.5(2) y
N7 CU2 N6 126.7(2) y
N9 CU3 N11 133.2(2) y
N9 CU3 N10 101.3(2) y
N11 CU3 N10 125.5(2) y
N13 CU4 N14 101.7(2) y
N13 CU4 N15 133.9(2) y
N14 CU4 N15 124.3(2) y
C2 N1 C12 119.8(5) y
C2 N1 CU1 120.8(4) y
C12 N1 CU1 119.3(4) y
C4 N2 C20 117.3(5) y
C4 N2 CU1 119.1(4) y
C20 N2 CU1 123.5(4) y
C26 N3 C22 115.1(5) y
C26 N3 CU1 119.9(4) y
C22 N3 CU1 124.9(4) y
C24 N4 C28 121.8(6) y
C24 N4 C27 119.7(5) y
C28 N4 C27 118.4(5) y
C30 N5 C40 121.8(6) y
C30 N5 CU2 118.9(5) y
C40 N5 CU2 119.2(4) y
C32 N6 C48 117.1(5) y
C32 N6 CU2 118.1(4) y
C48 N6 CU2 124.4(4) y
C54 N7 C50 114.7(5) y
C54 N7 CU2 121.2(4) y
C50 N7 CU2 122.0(4) y
C52 N8 C55 120.5(5) y
C52 N8 C56 120.3(5) y
C55 N8 C56 119.1(5) y
C58 N9 C68 115.9(5) y
C58 N9 CU3 120.0(5) y
C68 N9 CU3 124.0(4) y
C60 N10 C76 120.3(6) y
C60 N10 CU3 119.8(5) y
C76 N10 CU3 119.9(4) y
C78 N11 C82 114.6(5) y
C78 N11 CU3 126.2(4) y
C82 N11 CU3 119.2(4) y
C80 N12 C83 120.9(5) y
C80 N12 C84 119.3(5) y
C83 N12 C84 119.4(5) y
C88 N13 C96 116.7(5) y
C88 N13 CU4 119.5(4) y
C96 N13 CU4 123.7(4) y
C86 N14 C104 120.2(5) y
C86 N14 CU4 120.2(4) y
C104 N14 CU4 119.5(4) y
C106 N15 C110 116.5(5) y
C106 N15 CU4 120.0(4) y
C110 N15 CU4 123.4(4) y
C108 N16 C112 121.3(5) y
C108 N16 C111 119.8(5) y
C112 N16 C111 118.4(5) y
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 122.7(5) y
N1 C2 C1 123.4(6) y
C3 C2 C1 113.9(5) y
C4 C3 C2 132.6(5) y
C4 C3 H3A 113.7 ?
C2 C3 H3A 113.7 ?
N2 C4 C3 123.8(6) y
N2 C4 C5 121.7(6) y
C3 C4 C5 114.6(5) y
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C11 C6 C7 115.1(7) y
C11 C6 C12 124.5(6) y
C7 C6 C12 120.3(6) y
C8 C7 C6 121.7(8) y
C8 C7 H7A 119.2 ?
C6 C7 H7A 119.2 ?
C9 C8 C7 122.8(9) y
C9 C8 H8A 118.6 ?
C7 C8 H8A 118.6 ?
C8 C9 C10 116.5(8) y
C8 C9 H9A 121.8 ?
C10 C9 H9A 121.8 ?
C9 C10 C11 121.2(8) y
C9 C10 H10A 119.4 ?
C11 C10 H10A 119.4 ?
C6 C11 C10 122.6(8) y
C6 C11 H11A 118.7 ?
C10 C11 H11A 118.7 ?
C6 C12 C13 116.2(6) y
C6 C12 N1 109.0(5) y
C13 C12 N1 108.5(5) y
C6 C12 H12A 107.6 ?
C13 C12 H12A 107.6 ?
N1 C12 H12A 107.6 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C15 C14 C19 117.8(6) y
C15 C14 C20 122.5(5) y
C19 C14 C20 119.6(6) y
C14 C15 C16 123.6(7) y
C14 C15 H15A 118.2 ?
C16 C15 H15A 118.2 ?
C15 C16 C17 118.2(7) y
C15 C16 H16A 120.9 ?
C17 C16 H16A 120.9 ?
C16 C17 C18 121.2(7) y
C16 C17 H17A 119.4 ?
C18 C17 H17A 119.4 ?
C19 C18 C17 119.6(7) y
C19 C18 H18A 120.2 ?
C17 C18 H18A 120.2 ?
C18 C19 C14 119.6(7) y
C18 C19 H19A 120.2 ?
C14 C19 H19A 120.2 ?
C14 C20 N2 111.8(5) y
C14 C20 C21 109.8(5) y
N2 C20 C21 109.6(5) y
C14 C20 H20A 108.5 ?
N2 C20 H20A 108.5 ?
C21 C20 H20A 108.5 ?
C20 C21 H21A 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C20 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
N3 C22 C23 123.6(5) y
N3 C22 H22A 118.2 ?
C23 C22 H22A 118.2 ?
C22 C23 C24 121.4(6) y
C22 C23 H23A 119.3 ?
C24 C23 H23A 119.3 ?
N4 C24 C25 121.3(5) y
N4 C24 C23 125.2(6) y
C25 C24 C23 113.5(5) y
C26 C25 C24 120.7(6) y
C26 C25 H25A 119.7 ?
C24 C25 H25A 119.7 ?
N3 C26 C25 125.1(5) y
N3 C26 H26A 117.4 ?
C25 C26 H26A 117.4 ?
N4 C27 H27A 109.5 ?
N4 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
N4 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
N4 C28 H28A 109.5 ?
N4 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
N4 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C30 C29 H29A 109.5 ?
C30 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C30 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
N5 C30 C31 123.1(6) y
N5 C30 C29 120.1(6) y
C31 C30 C29 116.8(6) y
C30 C31 C32 135.6(6) y
C30 C31 H31A 112.2 ?
C32 C31 H31A 112.2 ?
N6 C32 C31 121.7(6) y
N6 C32 C33 122.2(6) y
C31 C32 C33 116.0(5) y
C32 C33 H33A 109.5 ?
C32 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C32 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
C35 C34 C39 117.8(6) y
C35 C34 C40 125.3(6) y
C39 C34 C40 116.8(6) y
C36 C35 C34 122.6(7) y
C36 C35 H35A 118.7 ?
C34 C35 H35A 118.7 ?
C35 C36 C37 120.1(7) y
C35 C36 H36A 120 ?
C37 C36 H36A 120 ?
C38 C37 C36 118.9(7) y
C38 C37 H37A 120.5 ?
C36 C37 H37A 120.5 ?
C37 C38 C39 120.5(7) y
C37 C38 H38A 119.7 ?
C39 C38 H38A 119.7 ?
C34 C39 C38 119.9(7) y
C34 C39 H39A 120 ?
C38 C39 H39A 120 ?
N5 C40 C34 108.1(5) y
N5 C40 C41 109.2(6) y
C34 C40 C41 112.1(6) y
N5 C40 H40A 109.1 ?
C34 C40 H40A 109.1 ?
C41 C40 H40A 109.1 ?
C40 C41 H41A 109.5 ?
C40 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C40 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
C47 C42 C43 116.4(7) y
C47 C42 C48 123.1(6) y
C43 C42 C48 120.4(6) y
C44 C43 C42 120.8(7) y
C44 C43 H43A 119.6 ?
C42 C43 H43A 119.6 ?
C45 C44 C43 121.4(8) y
C45 C44 H44A 119.3 ?
C43 C44 H44A 119.3 ?
C46 C45 C44 119.0(7) y
C46 C45 H45A 120.5 ?
C44 C45 H45A 120.5 ?
C45 C46 C47 120.1(8) y
C45 C46 H46A 119.9 ?
C47 C46 H46A 119.9 ?
C42 C47 C46 122.4(8) y
C42 C47 H47A 118.8 ?
C46 C47 H47A 118.8 ?
N6 C48 C49 111.2(5) y
N6 C48 C42 113.0(5) y
C49 C48 C42 106.2(5) y
N6 C48 H48A 108.8 ?
C49 C48 H48A 108.8 ?
C42 C48 H48A 108.8 ?
C48 C49 H49A 109.5 ?
C48 C49 H49B 109.5 ?
H49A C49 H49B 109.5 ?
C48 C49 H49C 109.5 ?
H49A C49 H49C 109.5 ?
H49B C49 H49C 109.5 ?
N7 C50 C51 125.3(6) y
N7 C50 H50A 117.4 ?
C51 C50 H50A 117.4 ?
C50 C51 C52 119.4(6) y
C50 C51 H51A 120.3 ?
C52 C51 H51A 120.3 ?
N8 C52 C53 123.8(5) y
N8 C52 C51 121.4(5) y
C53 C52 C51 114.8(5) y
C54 C53 C52 120.4(6) y
C54 C53 H53A 119.8 ?
C52 C53 H53A 119.8 ?
N7 C54 C53 125.3(6) y
N7 C54 H54A 117.4 ?
C53 C54 H54A 117.4 ?
N8 C55 H55A 109.5 ?
N8 C55 H55B 109.5 ?
H55A C55 H55B 109.5 ?
N8 C55 H55C 109.5 ?
H55A C55 H55C 109.5 ?
H55B C55 H55C 109.5 ?
N8 C56 H56A 109.5 ?
N8 C56 H56B 109.5 ?
H56A C56 H56B 109.5 ?
N8 C56 H56C 109.5 ?
H56A C56 H56C 109.5 ?
H56B C56 H56C 109.5 ?
C58 C57 H57A 109.5 ?
C58 C57 H57B 109.5 ?
H57A C57 H57B 109.5 ?
C58 C57 H57C 109.5 ?
H57A C57 H57C 109.5 ?
H57B C57 H57C 109.5 ?
N9 C58 C59 122.2(6) y
N9 C58 C57 122.3(6) y
C59 C58 C57 115.5(6) y
C60 C59 C58 133.5(6) y
C60 C59 H59A 113.3 ?
C58 C59 H59A 113.3 ?
N10 C60 C59 123.0(7) y
N10 C60 C61 121.1(7) y
C59 C60 C61 115.9(6) y
C60 C61 H61A 109.5 ?
C60 C61 H61B 109.5 ?
H61A C61 H61B 109.5 ?
C60 C61 H61C 109.5 ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
C67 C62 C63 118.7(7) y
C67 C62 C68 120.7(6) y
C63 C62 C68 120.6(6) y
C64 C63 C62 122.3(8) y
C64 C63 H63A 118.9 ?
C62 C63 H63A 118.9 ?
C63 C64 C65 118.2(8) y
C63 C64 H64A 120.9 ?
C65 C64 H64A 120.9 ?
C66 C65 C64 120.6(7) y
C66 C65 H65A 119.7 ?
C64 C65 H65A 119.7 ?
C65 C66 C67 120.1(7) y
C65 C66 H66A 120 ?
C67 C66 H66A 120 ?
C62 C67 C66 120.1(7) y
C62 C67 H67A 119.9 ?
C66 C67 H67A 119.9 ?
C62 C68 N9 112.8(5) y
C62 C68 C69 111.2(6) y
N9 C68 C69 108.6(5) y
C62 C68 H68A 108.1 ?
N9 C68 H68A 108.1 ?
C69 C68 H68A 108.1 ?
C68 C69 H69A 109.5 ?
C68 C69 H69B 109.5 ?
H69A C69 H69B 109.5 ?
C68 C69 H69C 109.5 ?
H69A C69 H69C 109.5 ?
H69B C69 H69C 109.5 ?
C71A C70A C75A 116.7(7) y
C71A C70A C76 124.8(6) y
C75A C70A C76 118.6(9) y
C72A C71A C70A 119.9(9) y
C72A C71A H71A 120 ?
C70A C71A H71A 120 ?
C73A C72A C71A 121.4(14) y
C73A C72A H72A 119.3 ?
C71A C72A H72A 119.3 ?
C74A C73A C72A 119.4(14) y
C74A C73A H73A 120.3 ?
C72A C73A H73A 120.3 ?
C73A C74A C75A 120.2(16) y
C73A C74A H74A 119.9 ?
C75A C74A H74A 119.9 ?
C74A C75A C70A 122.4(14) y
C74A C75A H75A 118.8 ?
C70A C75A H75A 118.8 ?
C76 C77A H77A 109.5 ?
C76 C77A H77B 109.5 ?
C76 C77A H77C 109.5 ?
C71B C70B C75B 114.7(15) y
C71B C70B C76 126(16) y
C75B C70B C76 118.6(15) y
C70B C71B C72B 121.4(17) y
C70B C71B H71B 119.3 ?
C72B C71B H71B 119.3 ?
C73B C72B C71B 121.4(18) y
C73B C72B H72B 119.3 ?
C71B C72B H72B 119.3 ?
C74B C73B C72B 115.9(16) y
C74B C73B H73B 122.1 ?
C72B C73B H73B 122.1 ?
C73B C74B C75B 124.1(19) y
C73B C74B H74B 118 ?
C75B C74B H74B 118 ?
C74B C75B C70B 121.8(17) y
C74B C75B H75B 119.1 ?
C70B C75B H75B 119.1 ?
C76 C77B H77D 109.5 ?
C76 C77B H77E 109.5 ?
H77D C77B H77E 109.5 ?
C76 C77B H77F 109.5 ?
H77D C77B H77F 109.5 ?
H77E C77B H77F 109.5 ?
C70A C76 N10 111.2(6) y
N10 C76 C70B 105.7(9) y
C70A C76 C77A 115.5(1) y
N10 C76 C77A 106.1(9) y
C70B C76 C77A 125.3(16) y
C70A C76 C77B 103.5(17) y
N10 C76 C77B 106(1) y
C70B C76 C77B 113.1(13) y
C70A C76 H76A 107.9 ?
N10 C76 H76A 107.9 ?
C70B C76 H76A 103 ?
C77A C76 H76A 107.9 ?
C77B C76 H76A 120.3 ?
C70A C76 H76B 108.7 ?
N10 C76 H76B 109.3 ?
C70B C76 H76B 104.2 ?
C77A C76 H76B 105.7 ?
C77B C76 H76B 118 ?
C79 C78 N11 125.1(5) y
C79 C78 H78A 117.4 ?
N11 C78 H78A 117.4 ?
C78 C79 C80 119.9(5) y
C78 C79 H79A 120 ?
C80 C79 H79A 120 ?
N12 C80 C81 121.6(5) y
N12 C80 C79 123.1(5) y
C81 C80 C79 115.2(5) y
C82 C81 C80 120.3(6) y
C82 C81 H81A 119.9 ?
C80 C81 H81A 119.9 ?
N11 C82 C81 124.7(6) y
N11 C82 H82A 117.7 ?
C81 C82 H82A 117.7 ?
N12 C83 H83A 109.5 ?
N12 C83 H83B 109.5 ?
H83A C83 H83B 109.5 ?
N12 C83 H83C 109.5 ?
H83A C83 H83C 109.5 ?
H83B C83 H83C 109.5 ?
N12 C84 H84A 109.5 ?
N12 C84 H84B 109.5 ?
H84A C84 H84B 109.5 ?
N12 C84 H84C 109.5 ?
H84A C84 H84C 109.5 ?
H84B C84 H84C 109.5 ?
C86 C85 H85A 109.5 ?
C86 C85 H85B 109.5 ?
H85A C85 H85B 109.5 ?
C86 C85 H85C 109.5 ?
H85A C85 H85C 109.5 ?
H85B C85 H85C 109.5 ?
N14 C86 C87 122.6(6) y
N14 C86 C85 122.0(7) y
C87 C86 C85 115.4(6) y
C88 C87 C86 133.0(5) y
C88 C87 H87A 113.5 ?
C86 C87 H87A 113.5 ?
N13 C88 C87 122.6(6) y
N13 C88 C89 121.0(6) y
C87 C88 C89 116.4(5) y
C88 C89 H89A 109.5 ?
C88 C89 H89B 109.5 ?
H89A C89 H89B 109.5 ?
C88 C89 H89C 109.5 ?
H89A C89 H89C 109.5 ?
H89B C89 H89C 109.5 ?
C95 C90 C91 115.7(7) y
C95 C90 C96 122.9(7) y
C91 C90 C96 121.3(6) y
C92 C91 C90 120.5(8) y
C92 C91 H91A 119.8 ?
C90 C91 H91A 119.8 ?
C93 C92 C91 122.1(9) y
C93 C92 H92A 119 ?
C91 C92 H92A 119 ?
C94 C93 C92 118.1(8) y
C94 C93 H93A 121 ?
C92 C93 H93A 121 ?
C93 C94 C95 122.7(8) y
C93 C94 H94A 118.7 ?
C95 C94 H94A 118.7 ?
C94 C95 C90 120.8(7) y
C94 C95 H95A 119.6 ?
C90 C95 H95A 119.6 ?
N13 C96 C90 110.4(5) y
N13 C96 C97 110.6(5) y
C90 C96 C97 109.5(5) y
N13 C96 H96A 108.8 ?
C90 C96 H96A 108.8 ?
C97 C96 H96A 108.8 ?
C96 C97 H97A 109.5 ?
C96 C97 H97B 109.5 ?
H97A C97 H97B 109.5 ?
C96 C97 H97C 109.5 ?
H97A C97 H97C 109.5 ?
H97B C97 H97C 109.5 ?
C99 C98 C103 119.2(7) y
C99 C98 C104 119.4(7) y
C103 C98 C104 121.3(8) y
C100 C99 C98 120.9(8) y
C100 C99 H99A 119.5 ?
C98 C99 H99A 119.5 ?
C101 C100 C99 119.7(9) y
C101 C100 H10B 120.1 ?
C99 C100 H10B 120.1 ?
C100 C101 C102 120.5(8) y
C100 C101 H10C 119.7 ?
C102 C101 H10C 119.7 ?
C103 C102 C101 120.1(9) y
C103 C102 H10D 120 ?
C101 C102 H10D 120 ?
C102 C103 C98 119.5(9) y
C102 C103 H10E 120.2 ?
C98 C103 H10E 120.2 ?
C98 C104 C105 115.3(7) y
C98 C104 N14 109.5(6) y
C105 C104 N14 106.2(6) y
C98 C104 H10F 108.5 ?
C105 C104 H10F 108.5 ?
N14 C104 H10F 108.5 ?
C104 C105 H10G 109.5 ?
C104 C105 H10H 109.5 ?
H10G C105 H10H 109.5 ?
C104 C105 H10I 109.5 ?
H10G C105 H10I 109.5 ?
H10H C105 H10I 109.5 ?
N15 C106 C107 125.3(6) y
N15 C106 H10J 117.4 ?
C107 C106 H10J 117.4 ?
C106 C107 C108 119.8(5) y
C106 C107 H10K 120.1 ?
C108 C107 H10K 120.1 ?
N16 C108 C109 122.9(5) y
N16 C108 C107 122.4(5) y
C109 C108 C107 114.8(5) y
C110 C109 C108 120.8(6) y
C110 C109 H10L 119.6 ?
C108 C109 H10L 119.6 ?
C109 C110 N15 122.7(6) y
C109 C110 H11B 118.6 ?
N15 C110 H11B 118.6 ?
N16 C111 H11C 109.5 ?
N16 C111 H11D 109.5 ?
H11C C111 H11D 109.5 ?
N16 C111 H11E 109.5 ?
H11C C111 H11E 109.5 ?
H11D C111 H11E 109.5 ?
N16 C112 H11F 109.5 ?
N16 C112 H11G 109.5 ?
H11F C112 H11G 109.5 ?
N16 C112 H11H 109.5 ?
H11F C112 H11H 109.5 ?
H11G C112 H11H 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 1.971(5) y
Cu1 N1 1.974(5) y
Cu1 N3 1.992(5) y
Cu2 N5 1.974(5) y
Cu2 N7 1.982(5) y
Cu2 N6 1.999(5) y
Cu3 N9 1.914(5) y
Cu3 N11 1.950(5) y
Cu3 N10 1.953(5) y
Cu4 N13 1.941(5) y
Cu4 N14 1.942(5) y
Cu4 N15 1.961(5) y
N1 C2 1.302(7) y
N1 C12 1.522(8) y
N2 C4 1.335(7) y
N2 C20 1.520(7) y
N3 C26 1.334(7) y
N3 C22 1.355(7) y
N4 C24 1.340(7) y
N4 C28 1.425(8) y
N4 C27 1.475(8) y
N5 C30 1.327(8) y
N5 C40 1.480(8) y
N6 C32 1.339(7) y
N6 C48 1.464(8) y
N7 C54 1.327(7) y
N7 C50 1.328(7) y
N8 C52 1.375(7) y
N8 C55 1.395(7) y
N8 C56 1.434(8) y
N9 C58 1.338(8) y
N9 C68 1.519(8) y
N10 C60 1.314(8) y
N10 C76 1.519(9) y
N11 C78 1.357(7) y
N11 C82 1.358(7) y
N12 C80 1.354(7) y
N12 C83 1.449(7) y
N12 C84 1.457(7) y
N13 C88 1.352(7) y
N13 C96 1.482(8) y
N14 C86 1.326(8) y
N14 C104 1.529(8) y
N15 C106 1.326(7) y
N15 C110 1.367(7) y
N16 C108 1.361(7) y
N16 C112 1.437(7) y
N16 C111 1.457(7) y
C1 C2 1.526(8) y
C1 H1a 0.98 ?
C1 H1b 0.98 ?
C1 H1c 0.98 ?
C2 C3 1.428(8) y
C3 C4 1.401(8) y
C3 H3a 0.95 ?
C4 C5 1.513(8) y
C5 H5a 0.98 ?
C5 H5b 0.98 ?
C5 H5c 0.98 ?
C6 C11 1.374(9) y
C6 C7 1.399(9) y
C6 C12 1.479(8) y
C7 C8 1.374(9) y
C7 H7a 0.95 ?
C8 C9 1.357(11) y
C8 H8a 0.95 ?
C9 C10 1.382(11) y
C9 H9a 0.95 ?
C10 C11 1.387(9) y
C10 H10a 0.95 ?
C11 H11a 0.95 ?
C12 C13 1.520(9) y
C12 H12a 1 ?
C13 H13a 0.98 ?
C13 H13b 0.98 ?
C13 H13c 0.98 ?
C14 C15 1.364(8) y
C14 C19 1.426(8) y
C14 C20 1.488(8) y
C15 C16 1.368(8) y
C15 H15a 0.95 ?
C16 C17 1.381(10) y
C16 H16a 0.95 ?
C17 C18 1.39(1) y
C17 H17a 0.95 ?
C18 C19 1.386(9) y
C18 H18a 0.95 ?
C19 H19a 0.95 ?
C20 C21 1.533(8) y
C20 H20a 1 ?
C21 H21a 0.98 ?
C21 H21b 0.98 ?
C21 H21c 0.98 ?
C22 C23 1.359(8) y
C22 H22a 0.95 ?
C23 C24 1.418(8) y
C23 H23a 0.95 ?
C24 C25 1.413(8) y
C25 C26 1.360(7) y
C25 H25a 0.95 ?
C26 H26a 0.95 ?
C27 H27a 0.98 ?
C27 H27b 0.98 ?
C27 H27c 0.98 ?
C28 H28a 0.98 ?
C28 H28b 0.98 ?
C28 H28c 0.98 ?
C29 C30 1.543(9) y
C29 H29a 0.98 ?
C29 H29b 0.98 ?
C29 H29c 0.98 ?
C30 C31 1.366(9) y
C31 C32 1.428(8) y
C31 H31a 0.95 ?
C32 C33 1.467(8) y
C33 H33a 0.98 ?
C33 H33b 0.98 ?
C33 H33c 0.98 ?
C34 C35 1.365(9) y
C34 C39 1.401(9) y
C34 C40 1.520(8) y
C35 C36 1.356(8) y
C35 H35a 0.95 ?
C36 C37 1.398(10) y
C36 H36a 0.95 ?
C37 C38 1.363(10) y
C37 H37a 0.95 ?
C38 C39 1.401(9) y
C38 H38a 0.95 ?
C39 H39a 0.95 ?
C40 C41 1.558(9) y
C40 H40a 1 ?
C41 H41a 0.98 ?
C41 H41b 0.98 ?
C41 H41c 0.98 ?
C42 C47 1.370(9) y
C42 C43 1.391(8) y
C42 C48 1.536(9) y
C43 C44 1.371(10) y
C43 H43a 0.95 ?
C44 C45 1.357(11) y
C44 H44a 0.95 ?
C45 C46 1.355(11) y
C45 H45a 0.95 ?
C46 C47 1.375(10) y
C46 H46a 0.95 ?
C47 H47a 0.95 ?
C48 C49 1.533(8) y
C48 H48a 1 ?
C49 H49a 0.98 ?
C49 H49b 0.98 ?
C49 H49c 0.98 ?
C50 C51 1.364(8) y
C50 H50a 0.95 ?
C51 C52 1.403(8) y
C51 H51a 0.95 ?
C52 C53 1.400(8) y
C53 C54 1.347(8) y
C53 H53a 0.95 ?
C54 H54a 0.95 ?
C55 H55a 0.98 ?
C55 H55b 0.98 ?
C55 H55c 0.98 ?
C56 H56a 0.98 ?
C56 H56b 0.98 ?
C56 H56c 0.98 ?
C57 C58 1.523(9) y
C57 H57a 0.98 ?
C57 H57b 0.98 ?
C57 H57c 0.98 ?
C58 C59 1.409(10) y
C59 C60 1.375(10) y
C59 H59a 0.95 ?
C60 C61 1.57(1) y
C61 H61a 0.98 ?
C61 H61b 0.98 ?
C61 H61c 0.98 ?
C62 C67 1.356(9) y
C62 C63 1.398(9) y
C62 C68 1.512(9) y
C63 C64 1.381(10) y
C63 H63a 0.95 ?
C64 C65 1.399(10) y
C64 H64a 0.95 ?
C65 C66 1.357(10) y
C65 H65a 0.95 ?
C66 C67 1.428(9) y
C66 H66a 0.95 ?
C67 H67a 0.95 ?
C68 C69 1.521(8) y
C68 H68a 1 ?
C69 H69a 0.98 ?
C69 H69b 0.98 ?
C69 H69c 0.98 ?
C70a C71a 1.3894 y
C70a C75a 1.396(13) y
C70a C76 1.483(10) y
C71a C72a 1.386(13) y
C71a H71a 0.95 ?
C72a C73a 1.383(18) y
C72a H72a 0.95 ?
C73a C74a 1.334(17) y
C73a H73a 0.95 ?
C74a C75a 1.380(14) y
C74a H74a 0.95 ?
C75a H75a 0.95 ?
C77a C76 1.582(12) y
C77a H77a 0.98 ?
C77a H77b 0.98 ?
C77a H77c 0.98 ?
C70b C71b 1.382(15) y
C70b C75b 1.398(16) y
C70b C76 1.529(18) y
C71b C72b 1.404(17) y
C71b H71b 0.95 ?
C72b C73b 1.40(2) y
C72b H72b 0.95 ?
C73b C74b 1.323(19) y
C73b H73b 0.95 ?
C74b C75b 1.373(16) y
C74b H74b 0.95 ?
C75b H75b 0.95 ?
C77b C76 1.583(16) y
C77b H77d 0.98 ?
C77b H77e 0.98 ?
C77b H77f 0.98 ?
C76 H76a 1 ?
C76 H76b 0.9999 ?
C78 C79 1.355(8) y
C78 H78a 0.95 ?
C79 C80 1.426(8) y
C79 H79a 0.95 ?
C80 C81 1.407(7) y
C81 C82 1.364(8) y
C81 H81a 0.95 ?
C82 H82a 0.95 ?
C83 H83a 0.98 ?
C83 H83b 0.98 ?
C83 H83c 0.98 ?
C84 H84a 0.98 ?
C84 H84b 0.98 ?
C84 H84c 0.98 ?
C85 C86 1.499(9) y
C85 H85a 0.98 ?
C85 H85b 0.98 ?
C85 H85c 0.98 ?
C86 C87 1.417(9) y
C87 C88 1.399(9) y
C87 H87a 0.95 ?
C88 C89 1.497(9) y
C89 H89a 0.98 ?
C89 H89b 0.98 ?
C89 H89c 0.98 ?
C90 C95 1.402(8) y
C90 C91 1.433(9) y
C90 C96 1.505(9) y
C91 C92 1.375(9) y
C91 H91a 0.95 ?
C92 C93 1.373(12) y
C92 H92a 0.95 ?
C93 C94 1.346(11) y
C93 H93a 0.95 ?
C94 C95 1.387(10) y
C94 H94a 0.95 ?
C95 H95a 0.95 ?
C96 C97 1.539(8) y
C96 H96a 1 ?
C97 H97a 0.98 ?
C97 H97b 0.98 ?
C97 H97c 0.98 ?
C98 C99 1.388(10) y
C98 C103 1.425(10) y
C98 C104 1.492(9) y
C99 C100 1.379(11) y
C99 H99a 0.95 ?
C100 C101 1.378(12) y
C100 H10b 0.95 ?
C101 C102 1.408(12) y
C101 H10c 0.95 ?
C102 C103 1.369(10) y
C102 H10d 0.95 ?
C103 H10e 0.95 ?
C104 C105 1.509(11) y
C104 H10f 1 ?
C105 H10g 0.98 ?
C105 H10h 0.98 ?
C105 H10i 0.98 ?
C106 C107 1.343(7) y
C106 H10j 0.95 ?
C107 C108 1.436(8) y
C107 H10k 0.95 ?
C108 C109 1.412(7) y
C109 C110 1.364(8) y
C109 H10l 0.95 ?
C110 H11b 0.95 ?
C111 H11c 0.98 ?
C111 H11d 0.98 ?
C111 H11e 0.98 ?
C112 H11f 0.98 ?
C112 H11g 0.98 ?
C112 H11h 0.98 ?
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_publ_flag
N2 CU1 N1 C2 5.6(5) y
N3 CU1 N1 C2 -174.9(4) y
N2 CU1 N1 C12 -177.0(4) y
N3 CU1 N1 C12 2.6(5) y
N1 CU1 N2 C4 -3.9(5) y
N3 CU1 N2 C4 176.6(4) y
N1 CU1 N2 C20 178.5(4) y
N3 CU1 N2 C20 -1.0(5) y
N2 CU1 N3 C26 65.5(6) y
N1 CU1 N3 C26 -113.8(5) y
N2 CU1 N3 C22 -117.5(5) y
N1 CU1 N3 C22 63.1(6) y
N7 CU2 N5 C30 -173.0(4) y
N6 CU2 N5 C30 6.8(5) y
N7 CU2 N5 C40 10.3(6) y
N6 CU2 N5 C40 -169.9(4) y
N5 CU2 N6 C32 -2.8(5) y
N7 CU2 N6 C32 177.0(4) y
N5 CU2 N6 C48 171.0(5) y
N7 CU2 N6 C48 -9.2(6) y
N5 CU2 N7 C54 -80.4(5) y
N6 CU2 N7 C54 99.8(5) y
N5 CU2 N7 C50 116.8(6) y
N6 CU2 N7 C50 -63.0(6) y
N11 CU3 N9 C58 176.3(4) y
N10 CU3 N9 C58 -4.9(5) y
N11 CU3 N9 C68 1.0(6) y
N10 CU3 N9 C68 179.8(4) y
N9 CU3 N10 C60 4.5(5) y
N11 CU3 N10 C60 -176.6(4) y
N9 CU3 N10 C76 -176.6(4) y
N11 CU3 N10 C76 2.4(6) y
N9 CU3 N11 C78 -93.2(6) y
N10 CU3 N11 C78 88.3(6) y
N9 CU3 N11 C82 90.1(6) y
N10 CU3 N11 C82 -88.5(6) y
N14 CU4 N13 C88 -3.3(5) y
N15 CU4 N13 C88 -179.6(4) y
N14 CU4 N13 C96 176.3(4) y
N15 CU4 N13 C96 0.0(6) y
N13 CU4 N14 C86 3.7(6) y
N15 CU4 N14 C86 -179.6(5) y
N13 CU4 N14 C104 -179.1(5) y
N15 CU4 N14 C104 -2.4(6) y
N13 CU4 N15 C106 90.0(5) y
N14 CU4 N15 C106 -85.5(5) y
N13 CU4 N15 C110 -88.6(6) y
N14 CU4 N15 C110 95.9(6) y
C12 N1 C2 C3 -179.6(5) y
CU1 N1 C2 C3 -2.2(8) y
C12 N1 C2 C1 -1.8(8) y
CU1 N1 C2 C1 175.6(4) y
C20 N2 C4 C3 176.5(5) y
CU1 N2 C4 C3 -1.3(7) y
C20 N2 C4 C5 -2.9(8) y
CU1 N2 C4 C5 179.3(4) y
C2 C3 C4 C5 -173.1(6) y
C12 C6 C7 C8 179.7(6) y
C6 C7 C8 C9 0.1(12) y
C7 C8 C9 C10 0.3(12) y
C8 C9 C10 C11 -1.4(12) y
C12 C6 C11 C10 179.2(7) y
C9 C10 C11 C6 2.2(12) y
C11 C6 C12 C13 19.2(9) y
C7 C6 C12 C13 -160.0(6) y
C11 C6 C12 N1 -103.8(7) y
C7 C6 C12 N1 77.0(7) y
C2 N1 C12 C6 -121.2(6) y
CU1 N1 C12 C6 61.4(6) y
C2 N1 C12 C13 111.3(6) y
CU1 N1 C12 C13 -66.1(6) y
C19 C14 C15 C16 -2.4(9) y
C20 C14 C15 C16 -178.1(6) y
C17 C18 C19 C14 -3.3(9) y
C15 C14 C19 C18 3.3(9) y
C20 C14 C19 C18 179.1(5) y
C15 C14 C20 N2 -56.1(7) y
C19 C14 C20 N2 128.3(6) y
C15 C14 C20 C21 65.9(7) y
C19 C14 C20 C21 -109.7(6) y
C4 N2 C20 C14 -84.6(6) y
CU1 N2 C20 C14 93.1(5) y
C4 N2 C20 C21 153.3(5) y
CU1 N2 C20 C21 -29.0(6) y
CU1 N3 C22 C23 -175.2(5) y
N3 C22 C23 C24 -7.2(11) y
C27 N4 C24 C25 168.8(7) y
C28 N4 C24 C23 168.0(6) y
C22 C23 C24 N4 -176.9(7) y
C22 C23 C24 C25 5.7(9) y
N4 C24 C25 C26 -177.2(6) y
CU1 N3 C26 C25 -178.1(6) y
C24 C25 C26 N3 -5.8(11) y
C40 N5 C30 C31 173.7(6) y
CU2 N5 C30 C31 -2.9(9) y
C40 N5 C30 C29 -7.6(9) y
CU2 N5 C30 C29 175.7(5) y
N5 C30 C31 C32 -8.6(12) y
C29 C30 C31 C32 172.8(7) y
C48 N6 C32 C31 -179.2(5) y
CU2 N6 C32 C31 -5.0(7) y
C48 N6 C32 C33 1.7(8) y
CU2 N6 C32 C33 175.9(4) y
C30 C31 C32 N6 13.3(11) y
C30 C31 C32 C33 -167.5(7) y
C40 C34 C35 C36 176.7(7) y
C34 C35 C36 C37 3.8(11) y
C35 C36 C37 C38 -2.5(11) y
C40 C34 C39 C38 179.5(6) y
C30 N5 C40 C34 -115.7(7) y
CU2 N5 C40 C34 61.0(6) y
C30 N5 C40 C41 122.1(7) y
CU2 N5 C40 C41 -61.2(6) y
C35 C34 C40 N5 -119.7(7) y
C39 C34 C40 N5 58.4(8) y
C39 C34 C40 C41 178.8(6) y
C48 C42 C43 C44 176.9(6) y
C42 C43 C44 C45 0.2(11) y
C43 C44 C45 C46 -0.1(12) y
C44 C45 C46 C47 -1.3(12) y
C43 C42 C47 C46 -2.5(11) y
C48 C42 C47 C46 -178.3(7) y
C45 C46 C47 C42 2.7(12) y
C32 N6 C48 C49 166.0(5) y
CU2 N6 C48 C49 -7.9(7) y
C32 N6 C48 C42 -74.7(7) y
CU2 N6 C48 C42 111.5(5) y
C47 C42 C48 N6 -42.5(9) y
C43 C42 C48 N6 141.9(6) y
C47 C42 C48 C49 79.7(8) y
C43 C42 C48 C49 -95.9(7) y
C54 N7 C50 C51 -0.7(11) y
CU2 N7 C50 C51 163.1(6) y
N7 C50 C51 C52 -1.1(13) y
C56 N8 C52 C53 1.7(11) y
C56 N8 C52 C51 -178.3(7) y
C50 C51 C52 N8 -177.2(7) y
N8 C52 C53 C54 177.1(7) y
CU2 N7 C54 C53 -163.2(5) y
C52 C53 C54 N7 1.2(11) y
C68 N9 C58 C59 178.5(6) y
CU3 N9 C58 C59 2.9(8) y
C68 N9 C58 C57 -1.5(9) y
CU3 N9 C58 C57 -177.1(5) y
N9 C58 C59 C60 1.4(12) y
C57 C58 C59 C60 -178.6(7) y
C76 N10 C60 C59 179.2(6) y
CU3 N10 C60 C59 -1.8(9) y
C76 N10 C60 C61 -1.0(9) y
CU3 N10 C60 C61 177.9(5) y
C58 C59 C60 C61 178.3(7) y
C68 C62 C63 C64 -177.7(6) y
C62 C63 C64 C65 0.6(11) y
C63 C64 C65 C66 -2.5(11) y
C68 C62 C67 C66 177.4(6) y
C67 C62 C68 N9 -47.0(8) y
C63 C62 C68 N9 132.4(6) y
C67 C62 C68 C69 75.1(8) y
C63 C62 C68 C69 -105.5(7) y
C58 N9 C68 C62 -81.4(7) y
CU3 N9 C68 C62 94.1(6) y
C58 N9 C68 C69 155.0(5) y
CU3 N9 C68 C69 -29.6(7) y
C75A C70A C71A C72A 0.2(12) y
C76 C70A C71A C72A 178.2(11) y
C70A C71A C72A C73A 1.2(18) y
C71A C72A C73A C74A 0(2) y
C72A C73A C74A C75A -2(2) y
C73A C74A C75A C70A 3(3) y
C71A C70A C75A C74A -2.4(19) y
C76 C70A C75A C74A 179.4(13) y
C75B C70B C71B C72B -9(3) y
C76 C70B C71B C72B -179.7(18) y
C70B C71B C72B C73B 6(3) y
C71B C72B C73B C74B -2(3) y
C72B C73B C74B C75B 2(3) y
C73B C74B C75B C70B -6(4) y
C71B C70B C75B C74B 9(3) y
C76 C70B C75B C74B -180(2) y
C71A C70A C76 N10 -117.9(5) y
C75A C70A C76 N10 60.1(12) y
C71A C70A C76 C70B -175(5) y
C75A C70A C76 C70B 3(5) y
C71A C70A C76 C77A 3.1(14) y
C75A C70A C76 C77A -178.9(15) y
C71A C70A C76 C77B -4.6(14) y
C75A C70A C76 C77B 173.5(16) y
C60 N10 C76 C70A -129.1(8) y
CU3 N10 C76 C70A 52.0(8) y
C60 N10 C76 C70B -120.6(1) y
CU3 N10 C76 C70B 60.4(1) y
C60 N10 C76 C77A 104.6(14) y
CU3 N10 C76 C77A -74.4(14) y
C60 N10 C76 C77B 119.1(17) y
CU3 N10 C76 C77B -59.8(17) y
C71B C70B C76 C70A 12(4) y
C75B C70B C76 C70A -158(6) y
C71B C70B C76 N10 -113.7(17) y
C75B C70B C76 N10 76.4(19) y
C71B C70B C76 C77A 10(2) y
C75B C70B C76 C77A -160(2) y
C71B C70B C76 C77B 2(2) y
C75B C70B C76 C77B -168(2) y
CU3 N11 C78 C79 -174.3(5) y
C83 N12 C80 C81 -176.3(6) y
C84 N12 C80 C81 11.3(9) y
C83 N12 C80 C79 1(1) y
C84 N12 C80 C79 -171.4(6) y
C78 C79 C80 N12 -177.1(6) y
C78 C79 C80 C81 0.4(9) y
N12 C80 C81 C82 -179.3(7) y
C78 N11 C82 C81 1.3(11) y
CU3 N11 C82 C81 178.4(6) y
C80 C81 C82 N11 -4.2(12) y
CU4 N14 C86 C87 -0.3(9) y
CU4 N14 C86 C85 177.6(5) y
N14 C86 C87 C88 -5.5(12) y
C85 C86 C87 C88 176.5(7) y
C96 N13 C88 C87 179.9(5) y
CU4 N13 C88 C87 -0.4(8) y
C96 N13 C88 C89 1.0(8) y
CU4 N13 C88 C89 -179.4(4) y
C86 C87 C88 N13 5.9(11) y
C86 C87 C88 C89 -175.1(7) y
C95 C90 C91 C92 -4.8(9) y
C96 C90 C91 C92 179.6(6) y
C90 C91 C92 C93 4(1) y
C91 C92 C93 C94 -2.2(11) y
C92 C93 C94 C95 1.4(12) y
C93 C94 C95 C90 -2.6(11) y
C91 C90 C95 C94 4.1(9) y
C96 C90 C95 C94 179.6(6) y
C88 N13 C96 C90 -83.9(7) y
CU4 N13 C96 C90 96.5(5) y
C88 N13 C96 C97 154.8(5) y
CU4 N13 C96 C97 -24.8(7) y
C95 C90 C96 N13 127.6(6) y
C91 C90 C96 N13 -57.2(8) y
C95 C90 C96 C97 -110.5(7) y
C91 C90 C96 C97 64.8(7) y
C103 C98 C99 C100 0.7(11) y
C104 C98 C99 C100 178.2(7) y
C98 C99 C100 C101 0.3(12) y
C99 C100 C101 C102 -1.4(12) y
C100 C101 C102 C103 1.4(12) y
C101 C102 C103 C98 -0.3(11) y
C104 C98 C103 C102 -178.2(7) y
C99 C98 C104 C105 171.4(7) y
C99 C98 C104 N14 51.7(9) y
C103 C98 C104 N14 -130.8(6) y
C86 N14 C104 C98 -125.8(7) y
CU4 N14 C104 C98 57.0(7) y
C86 N14 C104 C105 109.1(7) y
CU4 N14 C104 C105 -68.1(7) y
CU4 N15 C106 C107 -175.4(5) y
C112 N16 C108 C109 -0.3(9) y
C111 N16 C108 C109 -171.7(6) y
C112 N16 C108 C107 -179.8(6) y
C111 N16 C108 C107 8.8(9) y
C106 C107 C108 N16 179.1(6) y
C106 C107 C108 C109 -0.4(9) y
N16 C108 C109 C110 -177.6(7) y
C108 C109 C110 N15 -0.9(12) y
CU4 N15 C110 C109 177.0(6) y
