#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:57:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179137 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/99/4309952.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_4309952
loop_
_publ_author_name
'Chang Zhong'
'Min Zhao'
'Charlotte Stern'
'Anthony G. M. Barrett'
'Brian M. Hoffman'
_publ_section_title
;
Novel Metal-Linked Face-to-Face Porphyrazine Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8272
_journal_page_last               8276
_journal_paper_doi               10.1021/ic050788s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C101 H109 Cu2 N24 Ni2 O7'
_chemical_formula_weight         2015.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.065(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.254(3)
_cell_length_b                   52.652(13)
_cell_length_c                   13.443(2)
_cell_measurement_temperature    153(2)
_cell_volume                     9901(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45743
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         29.02
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.7369
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4212
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.038(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1249
_refine_ls_number_reflns         22681
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                13544
_reflns_number_total             22681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050788ssi20050516_043445.cif
_cod_data_source_block           s90m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309952
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'
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 0.59803(5) 0.977062(12) 0.95406(5) 0.03446(17) Uani 1 1 d . . .
Cu2 Cu 0.32324(5) 0.961495(13) 0.69117(5) 0.03612(17) Uani 1 1 d . . .
Ni1 Ni 0.53929(5) 0.864569(13) 0.98414(6) 0.03476(18) Uani 1 1 d . . .
Ni2 Ni 0.55489(6) 0.864333(14) 0.70587(6) 0.04077(19) Uani 1 1 d . . .
O1 O 0.8015(3) 0.95330(8) 0.8094(4) 0.0483(11) Uani 1 1 d . . .
O2 O 0.3131(3) 0.97869(8) 0.9154(3) 0.0421(10) Uani 1 1 d . . .
O3 O 0.5824(3) 0.99262(8) 0.7043(3) 0.0439(10) Uani 1 1 d . . .
O4 O 0.1797(3) 0.91705(8) 0.8518(3) 0.0473(11) Uani 1 1 d . . .
O5 O 0.2622(4) 0.89935(10) 0.0471(4) 0.0638(13) Uani 1 1 d . . .
O6 O 0.7688(4) 0.93617(11) 0.6119(4) 0.0703(14) Uani 1 1 d . . .
O7 O 0.1426(5) 0.99882(15) 0.8287(6) 0.110(2) Uani 1 1 d . . .
N1 N 0.4782(3) 0.89584(8) 0.9459(4) 0.0329(10) Uani 1 1 d . . .
N2 N 0.6363(3) 0.88178(9) 1.0736(4) 0.0373(11) Uani 1 1 d . . .
N3 N 0.5982(4) 0.83323(9) 1.0227(4) 0.0430(12) Uani 1 1 d . . .
N4 N 0.4417(4) 0.84757(9) 0.8954(4) 0.0392(12) Uani 1 1 d . . .
N5 N 0.5863(3) 0.92536(8) 1.0480(4) 0.0335(10) Uani 1 1 d . . .
N6 N 0.7353(4) 0.84682(10) 1.1448(4) 0.0461(13) Uani 1 1 d . . .
N7 N 0.4916(4) 0.80394(10) 0.9217(4) 0.0483(14) Uani 1 1 d . . .
N8 N 0.3428(4) 0.88219(9) 0.8221(4) 0.0376(11) Uani 1 1 d . . .
N9 N 0.6710(4) 0.86060(9) 0.7982(5) 0.0480(14) Uani 1 1 d . . .
N10 N 0.5596(3) 0.89957(9) 0.7272(4) 0.0361(11) Uani 1 1 d . . .
N11 N 0.4399(4) 0.86813(9) 0.6136(4) 0.0441(13) Uani 1 1 d . . .
N12 N 0.5514(5) 0.82914(10) 0.6854(5) 0.0540(15) Uani 1 1 d . . .
N13 N 0.7050(3) 0.90354(10) 0.8513(4) 0.0377(12) Uani 1 1 d . . .
N14 N 0.4129(4) 0.91351(9) 0.6192(4) 0.0395(12) Uani 1 1 d . . .
N15 N 0.4044(5) 0.82429(10) 0.5628(5) 0.0571(16) Uani 1 1 d . . .
N16 N 0.6938(4) 0.81498(10) 0.7993(6) 0.0591(16) Uani 1 1 d . . .
N17 N 0.6563(3) 0.95628(8) 0.8622(4) 0.0342(11) Uani 1 1 d . . .
N18 N 0.7306(3) 0.98488(9) 1.0139(4) 0.0358(11) Uani 1 1 d . . .
N19 N 0.5353(3) 1.01061(9) 0.9622(4) 0.0355(11) Uani 1 1 d . . .
N20 N 0.4682(3) 0.96460(8) 0.9370(4) 0.0315(10) Uani 1 1 d . . .
N21 N 0.4608(3) 0.96337(8) 0.7021(4) 0.0327(11) Uani 1 1 d . . .
N22 N 0.3316(3) 0.99887(9) 0.6665(4) 0.0357(11) Uani 1 1 d . . .
N23 N 0.1864(3) 0.95464(9) 0.6352(4) 0.0400(12) Uani 1 1 d . . .
N24 N 0.3035(3) 0.93582(8) 0.7881(4) 0.0338(11) Uani 1 1 d . . .
C1 C 0.5096(4) 0.91960(10) 0.9798(4) 0.0303(12) Uani 1 1 d . . .
C2 C 0.6443(4) 0.90711(11) 1.0927(4) 0.0343(13) Uani 1 1 d . . .
C3 C 0.7283(4) 0.91251(11) 1.1681(4) 0.0391(14) Uani 1 1 d . . .
C4 C 0.7727(4) 0.89028(11) 1.1941(5) 0.0431(15) Uani 1 1 d . . .
C5 C 0.7129(4) 0.87102(12) 1.1348(5) 0.0410(14) Uani 1 1 d . . .
C6 C 0.6805(5) 0.82965(11) 1.0928(5) 0.0441(15) Uani 1 1 d . . .
C7 C 0.7045(5) 0.80255(12) 1.1028(6) 0.0535(18) Uani 1 1 d . . .
C8 C 0.6341(5) 0.79020(13) 1.0379(6) 0.0558(18) Uani 1 1 d . . .
C9 C 0.5694(5) 0.80978(11) 0.9879(5) 0.0443(15) Uani 1 1 d . . .
C10 C 0.4325(5) 0.82172(11) 0.8785(5) 0.0469(16) Uani 1 1 d . . .
C11 C 0.3463(5) 0.81617(12) 0.8062(5) 0.0455(15) Uani 1 1 d . . .
C12 C 0.3036(4) 0.83851(12) 0.7789(5) 0.0398(14) Uani 1 1 d . . .
C13 C 0.3648(4) 0.85779(11) 0.8349(4) 0.0354(13) Uani 1 1 d . . .
C14 C 0.3977(4) 0.89947(10) 0.8777(4) 0.0317(12) Uani 1 1 d . . .
C15 C 0.3759(4) 0.92633(10) 0.8629(4) 0.0324(12) Uani 1 1 d . . .
C16 C 0.4464(4) 0.93894(10) 0.9254(4) 0.0310(12) Uani 1 1 d . . .
C17 C 0.7586(5) 0.93874(12) 1.2082(5) 0.0453(15) Uani 1 1 d . . .
H17A H 0.8229 0.9425 1.1942 0.054 Uiso 1 1 calc R . .
H17B H 0.7137 0.9514 1.1713 0.054 Uiso 1 1 calc R . .
C18 C 0.7612(5) 0.94155(13) 1.3187(5) 0.0524(17) Uani 1 1 d . . .
H18A H 0.8084 0.9295 1.3561 0.063 Uiso 1 1 calc R . .
H18B H 0.6977 0.9371 1.3334 0.063 Uiso 1 1 calc R . .
C19 C 0.7878(6) 0.96870(13) 1.3565(6) 0.0568(18) Uani 1 1 d . . .
H19A H 0.8527 0.9726 1.3472 0.085 Uiso 1 1 calc R . .
H19B H 0.7848 0.9699 1.4286 0.085 Uiso 1 1 calc R . .
H19C H 0.7427 0.9808 1.3178 0.085 Uiso 1 1 calc R . .
C20 C 0.8628(5) 0.88416(14) 1.2647(5) 0.0564(18) Uani 1 1 d . . .
H20A H 0.9000 0.9000 1.2816 0.068 Uiso 1 1 calc R . .
H20B H 0.9012 0.8726 1.2304 0.068 Uiso 1 1 calc R . .
C21 C 0.8465(8) 0.87145(19) 1.3648(6) 0.092(3) Uani 1 1 d . . .
H21A H 0.8087 0.8830 1.3999 0.110 Uiso 1 1 calc R . .
H21B H 0.8098 0.8555 1.3486 0.110 Uiso 1 1 calc R . .
C22 C 0.9389(11) 0.8657(3) 1.4329(11) 0.166(7) Uani 1 1 d . . .
H22A H 0.9731 0.8527 1.4015 0.248 Uiso 1 1 calc R . .
H22B H 0.9270 0.8594 1.4979 0.248 Uiso 1 1 calc R . .
H22C H 0.9777 0.8812 1.4441 0.248 Uiso 1 1 calc R . .
C23 C 0.7870(6) 0.79309(14) 1.1782(7) 0.067(2) Uani 1 1 d . . .
H23A H 0.8439 0.8034 1.1735 0.081 Uiso 1 1 calc R . .
H23B H 0.8006 0.7753 1.1612 0.081 Uiso 1 1 calc R . .
C24 C 0.7703(8) 0.79400(17) 1.2876(7) 0.089(3) Uani 1 1 d . . .
H24A H 0.7489 0.8113 1.3022 0.107 Uiso 1 1 calc R . .
H24B H 0.7188 0.7819 1.2948 0.107 Uiso 1 1 calc R . .
C25 C 0.8599(9) 0.7873(2) 1.3642(9) 0.118(4) Uani 1 1 d . . .
H25A H 0.8809 0.7702 1.3505 0.177 Uiso 1 1 calc R . .
H25B H 0.8460 0.7880 1.4327 0.177 Uiso 1 1 calc R . .
H25C H 0.9106 0.7995 1.3586 0.177 Uiso 1 1 calc R . .
C26 C 0.6199(6) 0.76237(13) 1.0186(7) 0.072(2) Uani 1 1 d . . .
H26A H 0.5867 0.7599 0.9475 0.086 Uiso 1 1 calc R . .
H26B H 0.6833 0.7541 1.0266 0.086 Uiso 1 1 calc R . .
C27 C 0.5646(8) 0.74971(16) 1.0859(9) 0.101(3) Uani 1 1 d . . .
H27A H 0.4986 0.7565 1.0723 0.121 Uiso 1 1 calc R . .
H27B H 0.5935 0.7537 1.1572 0.121 Uiso 1 1 calc R . .
C28 C 0.5611(11) 0.7210(2) 1.0719(12) 0.155(7) Uani 1 1 d . . .
H28A H 0.5327 0.7169 1.0015 0.232 Uiso 1 1 calc R . .
H28B H 0.5224 0.7134 1.1171 0.232 Uiso 1 1 calc R . .
H28C H 0.6261 0.7141 1.0882 0.232 Uiso 1 1 calc R . .
C29 C 0.3144(6) 0.79002(13) 0.7760(6) 0.062(2) Uani 1 1 d . . .
H29A H 0.3695 0.7783 0.7928 0.075 Uiso 1 1 calc R . .
H29B H 0.2915 0.7895 0.7017 0.075 Uiso 1 1 calc R . .
C30 C 0.2355(7) 0.78086(17) 0.8277(9) 0.095(3) Uani 1 1 d . . .
H30A H 0.1793 0.7922 0.8094 0.114 Uiso 1 1 calc R . .
H30B H 0.2159 0.7635 0.8038 0.114 Uiso 1 1 calc R . .
C31 C 0.2678(10) 0.7806(2) 0.9405(11) 0.126(5) Uani 1 1 d . . .
H31A H 0.3265 0.7706 0.9582 0.189 Uiso 1 1 calc R . .
H31B H 0.2179 0.7731 0.9721 0.189 Uiso 1 1 calc R . .
H31C H 0.2803 0.7980 0.9651 0.189 Uiso 1 1 calc R . .
C32 C 0.2105(5) 0.84443(13) 0.7116(5) 0.0472(16) Uani 1 1 d . . .
H32A H 0.1889 0.8294 0.6692 0.057 Uiso 1 1 calc R . .
H32B H 0.2199 0.8585 0.6656 0.057 Uiso 1 1 calc R . .
C33 C 0.1329(5) 0.85187(16) 0.7691(6) 0.0588(19) Uani 1 1 d . . .
H33A H 0.1541 0.8669 0.8118 0.071 Uiso 1 1 calc R . .
H33B H 0.1225 0.8378 0.8145 0.071 Uiso 1 1 calc R . .
C34 C 0.0386(6) 0.85801(18) 0.6974(7) 0.075(2) Uani 1 1 d . . .
H34A H 0.0481 0.8724 0.6540 0.113 Uiso 1 1 calc R . .
H34B H -0.0099 0.8625 0.7371 0.113 Uiso 1 1 calc R . .
H34C H 0.0173 0.8431 0.6552 0.113 Uiso 1 1 calc R . .
C35 C 0.7243(4) 0.87914(12) 0.8536(5) 0.0398(14) Uani 1 1 d . . .
C36 C 0.6271(4) 0.91260(11) 0.7911(5) 0.0369(13) Uani 1 1 d . . .
C37 C 0.6054(4) 0.93966(10) 0.7908(4) 0.0336(12) Uani 1 1 d . . .
C38 C 0.5206(4) 0.94251(10) 0.7249(4) 0.0317(12) Uani 1 1 d . . .
C39 C 0.4934(4) 0.91720(10) 0.6861(5) 0.0336(12) Uani 1 1 d . . .
C40 C 0.3894(4) 0.89015(12) 0.5848(5) 0.0395(14) Uani 1 1 d . . .
C41 C 0.3026(5) 0.88482(13) 0.5134(5) 0.0448(15) Uani 1 1 d . . .
C42 C 0.3012(5) 0.85930(13) 0.4985(5) 0.0506(17) Uani 1 1 d . . .
C43 C 0.3863(5) 0.84938(13) 0.5603(5) 0.0477(16) Uani 1 1 d . . .
C44 C 0.4827(5) 0.81573(13) 0.6219(6) 0.0556(18) Uani 1 1 d . . .
C45 C 0.5048(6) 0.78859(13) 0.6261(7) 0.066(2) Uani 1 1 d . . .
C46 C 0.5862(7) 0.78631(13) 0.6941(7) 0.070(2) Uani 1 1 d . . .
C47 C 0.6171(6) 0.81141(12) 0.7317(6) 0.0576(19) Uani 1 1 d . . .
C48 C 0.7192(5) 0.83840(13) 0.8309(6) 0.0517(17) Uani 1 1 d . . .
C49 C 0.8033(5) 0.84316(14) 0.9053(6) 0.0586(19) Uani 1 1 d . . .
C50 C 0.8081(5) 0.86885(13) 0.9203(6) 0.0522(17) Uani 1 1 d . . .
C51 C 0.2295(5) 0.90440(14) 0.4689(5) 0.0512(17) Uani 1 1 d . . .
H51A H 0.2539 0.9213 0.4934 0.061 Uiso 1 1 calc R . .
H51B H 0.1705 0.9013 0.4956 0.061 Uiso 1 1 calc R . .
C52 C 0.2032(6) 0.90531(15) 0.3541(6) 0.065(2) Uani 1 1 d . . .
H52A H 0.2620 0.9080 0.3265 0.078 Uiso 1 1 calc R . .
H52B H 0.1758 0.8887 0.3290 0.078 Uiso 1 1 calc R . .
C53 C 0.1327(6) 0.92589(18) 0.3145(6) 0.076(2) Uani 1 1 d . . .
H53A H 0.0726 0.9228 0.3377 0.114 Uiso 1 1 calc R . .
H53B H 0.1208 0.9259 0.2403 0.114 Uiso 1 1 calc R . .
H53C H 0.1587 0.9424 0.3398 0.114 Uiso 1 1 calc R . .
C54 C 0.2252(6) 0.84242(16) 0.4346(6) 0.070(2) Uani 1 1 d . . .
H54A H 0.2174 0.8268 0.4734 0.084 Uiso 1 1 calc R . .
H54B H 0.1633 0.8515 0.4223 0.084 Uiso 1 1 calc R . .
C55 C 0.2494(8) 0.8349(2) 0.3336(7) 0.097(3) Uani 1 1 d . . .
H55A H 0.3065 0.8239 0.3445 0.117 Uiso 1 1 calc R . .
H55B H 0.2634 0.8503 0.2964 0.117 Uiso 1 1 calc R . .
C56 C 0.1634(12) 0.8208(3) 0.2723(10) 0.165(7) Uani 1 1 d . . .
H56A H 0.1416 0.8079 0.3151 0.247 Uiso 1 1 calc R . .
H56B H 0.1822 0.8126 0.2136 0.247 Uiso 1 1 calc R . .
H56C H 0.1115 0.8329 0.2489 0.247 Uiso 1 1 calc R . .
C57 C 0.4424(7) 0.76936(16) 0.5610(9) 0.091(3) Uani 1 1 d . . .
H57A H 0.4645 0.7522 0.5842 0.109 Uiso 1 1 calc R . .
H57B H 0.3762 0.7713 0.5727 0.109 Uiso 1 1 calc R . .
C58 C 0.4400(12) 0.7710(3) 0.4506(13) 0.161(7) Uani 1 1 d . . .
H58A H 0.3942 0.7580 0.4171 0.193 Uiso 1 1 calc R . .
H58B H 0.4133 0.7878 0.4274 0.193 Uiso 1 1 calc R . .
C59 C 0.5195(13) 0.7681(3) 0.4173(15) 0.167(7) Uani 1 1 d . . .
H59A H 0.5636 0.7819 0.4427 0.250 Uiso 1 1 calc R . .
H59B H 0.5059 0.7683 0.3430 0.250 Uiso 1 1 calc R . .
H59C H 0.5487 0.7518 0.4412 0.250 Uiso 1 1 calc R . .
C60 C 0.6455(8) 0.76274(15) 0.7298(10) 0.099(3) Uani 1 1 d . . .
H60A H 0.6066 0.7472 0.7138 0.119 Uiso 1 1 calc R . .
H60B H 0.6697 0.7634 0.8039 0.119 Uiso 1 1 calc R . .
C61 C 0.7425(18) 0.7630(4) 0.6632(15) 0.248(17) Uani 1 1 d . . .
H61A H 0.7206 0.7633 0.5887 0.298 Uiso 1 1 calc R . .
H61B H 0.7878 0.7771 0.6847 0.298 Uiso 1 1 calc R . .
C62 C 0.774(2) 0.7431(6) 0.693(2) 0.304(18) Uani 1 1 d . . .
H62A H 0.8316 0.7456 0.7450 0.456 Uiso 1 1 calc R . .
H62B H 0.7906 0.7334 0.6363 0.456 Uiso 1 1 calc R . .
H62C H 0.7263 0.7337 0.7217 0.456 Uiso 1 1 calc R . .
C63 C 0.8699(5) 0.82321(15) 0.9577(8) 0.071(2) Uani 1 1 d . . .
H63A H 0.8874 0.8274 1.0307 0.085 Uiso 1 1 calc R . .
H63B H 0.8362 0.8067 0.9517 0.085 Uiso 1 1 calc R . .
C64 C 0.9592(7) 0.8207(2) 0.9157(11) 0.110(4) Uani 1 1 d . . .
H64A H 0.9861 0.8377 0.9075 0.132 Uiso 1 1 calc R . .
H64B H 0.9443 0.8125 0.8482 0.132 Uiso 1 1 calc R . .
C65 C 1.0316(13) 0.8049(4) 0.986(2) 0.269(16) Uani 1 1 d . . .
H65A H 1.0236 0.8075 1.0564 0.404 Uiso 1 1 calc R . .
H65B H 1.0963 0.8099 0.9797 0.404 Uiso 1 1 calc R . .
H65C H 1.0219 0.7869 0.9688 0.404 Uiso 1 1 calc R . .
C66 C 0.8782(5) 0.88491(14) 0.9880(5) 0.0515(17) Uani 1 1 d . . .
H66A H 0.9158 0.8739 1.0407 0.062 Uiso 1 1 calc R . .
H66B H 0.8426 0.8971 1.0227 0.062 Uiso 1 1 calc R . .
C67 C 0.9475(5) 0.89976(15) 0.9372(6) 0.0588(19) Uani 1 1 d . . .
H67A H 0.9836 0.8877 0.9023 0.071 Uiso 1 1 calc R . .
H67B H 0.9106 0.9110 0.8850 0.071 Uiso 1 1 calc R . .
C68 C 1.0177(5) 0.91565(18) 1.0100(7) 0.074(2) Uani 1 1 d . . .
H68A H 0.9843 0.9241 1.0582 0.112 Uiso 1 1 calc R . .
H68B H 1.0461 0.9285 0.9721 0.112 Uiso 1 1 calc R . .
H68C H 1.0682 0.9047 1.0469 0.112 Uiso 1 1 calc R . .
C69 C 0.4985(4) 0.98675(11) 0.6968(4) 0.0332(13) Uani 1 1 d . . .
C70 C 0.4214(4) 1.00676(10) 0.6771(4) 0.0352(13) Uani 1 1 d . . .
C71 C 0.4462(5) 1.03193(11) 0.6697(5) 0.0429(15) Uani 1 1 d . . .
H71 H 0.5112 1.0369 0.6771 0.052 Uiso 1 1 calc R . .
C72 C 0.3727(5) 1.04986(12) 0.6508(5) 0.0479(17) Uani 1 1 d . . .
H72 H 0.3869 1.0674 0.6458 0.057 Uiso 1 1 calc R . .
C73 C 0.2789(5) 1.04178(12) 0.6395(5) 0.0490(16) Uani 1 1 d . . .
H73 H 0.2276 1.0536 0.6254 0.059 Uiso 1 1 calc R . .
C74 C 0.2617(5) 1.01607(12) 0.6492(5) 0.0465(16) Uani 1 1 d . . .
H74 H 0.1975 1.0105 0.6432 0.056 Uiso 1 1 calc R . .
C75 C 0.1320(5) 0.96347(13) 0.5487(5) 0.0452(15) Uani 1 1 d . . .
H75 H 0.1597 0.9742 0.5055 0.054 Uiso 1 1 calc R . .
C76 C 0.0361(5) 0.95702(14) 0.5223(6) 0.0579(19) Uani 1 1 d . . .
H76 H -0.0017 0.9631 0.4610 0.069 Uiso 1 1 calc R . .
C77 C -0.0030(5) 0.94182(14) 0.5855(6) 0.0533(17) Uani 1 1 d . . .
H77 H -0.0690 0.9377 0.5689 0.064 Uiso 1 1 calc R . .
C78 C 0.0513(5) 0.93239(13) 0.6726(5) 0.0497(16) Uani 1 1 d . . .
H78 H 0.0240 0.9217 0.7164 0.060 Uiso 1 1 calc R . .
C79 C 0.1470(4) 0.93878(11) 0.6954(5) 0.0368(13) Uani 1 1 d . . .
C80 C 0.2121(4) 0.92910(11) 0.7868(5) 0.0391(14) Uani 1 1 d . . .
C81 C 0.7488(4) 0.95990(10) 0.8696(5) 0.0357(13) Uani 1 1 d . . .
C82 C 0.7926(4) 0.97414(10) 0.9640(5) 0.0362(13) Uani 1 1 d . . .
C83 C 0.8891(4) 0.97603(12) 0.9967(5) 0.0444(15) Uani 1 1 d . . .
H83 H 0.9317 0.9681 0.9598 0.053 Uiso 1 1 calc R . .
C84 C 0.9244(5) 0.98969(12) 1.0848(5) 0.0495(17) Uani 1 1 d . . .
H84 H 0.9912 0.9910 1.1100 0.059 Uiso 1 1 calc R . .
C85 C 0.8596(4) 1.00137(11) 1.1345(5) 0.0446(15) Uani 1 1 d . . .
H85 H 0.8816 1.0113 1.1933 0.054 Uiso 1 1 calc R . .
C86 C 0.7651(4) 0.99853(11) 1.0989(5) 0.0387(14) Uani 1 1 d . . .
H86 H 0.7212 1.0063 1.1345 0.046 Uiso 1 1 calc R . .
C87 C 0.5743(4) 1.03366(10) 0.9715(5) 0.0409(14) Uani 1 1 d . . .
H87 H 0.6419 1.0351 0.9905 0.049 Uiso 1 1 calc R . .
C88 C 0.5212(5) 1.05541(11) 0.9550(5) 0.0471(16) Uani 1 1 d . . .
H88 H 0.5512 1.0716 0.9632 0.057 Uiso 1 1 calc R . .
C89 C 0.4240(5) 1.05348(11) 0.9264(5) 0.0449(15) Uani 1 1 d . . .
H89 H 0.3861 1.0683 0.9112 0.054 Uiso 1 1 calc R . .
C90 C 0.3818(5) 1.03000(11) 0.9196(5) 0.0409(14) Uani 1 1 d . . .
H90 H 0.3142 1.0283 0.9037 0.049 Uiso 1 1 calc R . .
C91 C 0.4404(4) 1.00868(10) 0.9367(4) 0.0316(12) Uani 1 1 d . . .
C92 C 0.4000(4) 0.98229(10) 0.9288(4) 0.0322(12) Uani 1 1 d . . .
C93 C 0.2365(7) 0.87404(16) 0.0486(7) 0.078(2) Uani 1 1 d . . .
H93A H 0.2930 0.8634 0.0495 0.117 Uiso 1 1 calc R . .
H93B H 0.1884 0.8702 -0.0119 0.117 Uiso 1 1 calc R . .
H93C H 0.2100 0.8707 0.1094 0.117 Uiso 1 1 calc R . .
C94 C 0.7674(8) 0.91024(18) 0.6093(8) 0.093(3) Uani 1 1 d . . .
H94A H 0.8229 0.9036 0.6566 0.139 Uiso 1 1 calc R . .
H94B H 0.7696 0.9044 0.5405 0.139 Uiso 1 1 calc R . .
H94C H 0.7086 0.9041 0.6288 0.139 Uiso 1 1 calc R . .
C95 C 0.0820(7) 0.9854(2) 0.8671(11) 0.115(5) Uani 1 1 d . . .
H95A H 0.1053 0.9833 0.9401 0.172 Uiso 1 1 calc R . .
H95B H 0.0749 0.9686 0.8346 0.172 Uiso 1 1 calc R . .
H95C H 0.0199 0.9940 0.8554 0.172 Uiso 1 1 calc R . .
C96 C 0.5644(13) 0.8421(3) 0.363(2) 0.146(7) Uani 1 1 d . . .
C97 C 0.5690(13) 0.8653(5) 0.4189(15) 0.162(7) Uani 1 1 d . . .
C98 C 0.542(3) 0.8837(4) 0.389(2) 0.110(11) Uani 0.50 1 d P . .
C99 C 0.5069(13) 0.8857(3) 0.308(2) 0.153(7) Uani 1 1 d . . .
C100 C 0.4672(12) 0.8722(5) 0.2286(16) 0.156(7) Uani 1 1 d . . .
C101 C 0.4710(19) 0.8498(4) 0.216(2) 0.091(9) Uani 0.50 1 d P . .
C102 C 0.5230(14) 0.8393(4) 0.274(2) 0.153(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ni Ni 0.3393 1.1124 '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
N20 Cu1 N18 161.7(2) . . ?
N20 Cu1 N17 104.40(19) . . ?
N18 Cu1 N17 83.3(2) . . ?
N20 Cu1 N19 82.98(19) . . ?
N18 Cu1 N19 101.5(2) . . ?
N17 Cu1 N19 141.5(2) . . ?
N24 Cu2 N21 105.08(19) . . ?
N24 Cu2 N23 82.5(2) . . ?
N21 Cu2 N23 160.6(2) . . ?
N24 Cu2 N22 145.0(2) . . ?
N21 Cu2 N22 82.62(18) . . ?
N23 Cu2 N22 101.6(2) . . ?
N4 Ni1 N3 89.7(2) . . ?
N4 Ni1 N2 179.5(2) . . ?
N3 Ni1 N2 90.7(2) . . ?
N4 Ni1 N1 89.8(2) . . ?
N3 Ni1 N1 179.1(2) . . ?
N2 Ni1 N1 89.9(2) . . ?
N11 Ni2 N12 90.8(2) . . ?
N11 Ni2 N10 89.8(2) . . ?
N12 Ni2 N10 179.4(3) . . ?
N11 Ni2 N9 179.7(3) . . ?
N12 Ni2 N9 89.4(3) . . ?
N10 Ni2 N9 90.1(2) . . ?
C14 N1 C1 106.2(4) . . ?
C14 N1 Ni1 127.0(4) . . ?
C1 N1 Ni1 126.8(4) . . ?
C2 N2 C5 105.5(5) . . ?
C2 N2 Ni1 128.2(4) . . ?
C5 N2 Ni1 126.4(4) . . ?
C9 N3 C6 105.9(5) . . ?
C9 N3 Ni1 128.0(4) . . ?
C6 N3 Ni1 126.1(4) . . ?
C13 N4 C10 104.7(5) . . ?
C13 N4 Ni1 127.7(4) . . ?
C10 N4 Ni1 127.6(4) . . ?
C1 N5 C2 120.4(5) . . ?
C6 N6 C5 120.6(5) . . ?
C10 N7 C9 121.1(5) . . ?
C13 N8 C14 119.4(5) . . ?
C35 N9 C48 103.9(6) . . ?
C35 N9 Ni2 127.8(4) . . ?
C48 N9 Ni2 128.3(5) . . ?
C36 N10 C39 105.4(5) . . ?
C36 N10 Ni2 126.9(4) . . ?
C39 N10 Ni2 127.6(4) . . ?
C43 N11 C40 104.5(6) . . ?
C43 N11 Ni2 127.1(5) . . ?
C40 N11 Ni2 128.4(4) . . ?
C44 N12 C47 106.0(6) . . ?
C44 N12 Ni2 126.8(5) . . ?
C47 N12 Ni2 127.2(5) . . ?
C35 N13 C36 120.8(5) . . ?
C39 N14 C40 119.7(5) . . ?
C44 N15 C43 119.1(6) . . ?
C47 N16 C48 120.0(6) . . ?
C81 N17 C37 121.6(5) . . ?
C81 N17 Cu1 114.4(4) . . ?
C37 N17 Cu1 123.9(4) . . ?
C82 N18 C86 118.6(5) . . ?
C82 N18 Cu1 112.7(4) . . ?
C86 N18 Cu1 128.6(4) . . ?
C87 N19 C91 118.6(5) . . ?
C87 N19 Cu1 129.0(4) . . ?
C91 N19 Cu1 111.2(4) . . ?
C92 N20 C16 121.7(5) . . ?
C92 N20 Cu1 116.0(4) . . ?
C16 N20 Cu1 122.1(4) . . ?
C69 N21 C38 120.0(5) . . ?
C69 N21 Cu2 116.7(4) . . ?
C38 N21 Cu2 123.0(4) . . ?
C70 N22 C74 118.6(5) . . ?
C70 N22 Cu2 112.1(4) . . ?
C74 N22 Cu2 129.1(4) . . ?
C75 N23 C79 119.3(5) . . ?
C75 N23 Cu2 128.7(4) . . ?
C79 N23 Cu2 112.0(4) . . ?
C80 N24 C15 119.8(5) . . ?
C80 N24 Cu2 116.1(4) . . ?
C15 N24 Cu2 123.7(4) . . ?
N5 C1 N1 127.7(5) . . ?
N5 C1 C16 122.4(5) . . ?
N1 C1 C16 109.8(5) . . ?
N5 C2 N2 126.9(5) . . ?
N5 C2 C3 122.3(5) . . ?
N2 C2 C3 110.7(5) . . ?
C4 C3 C2 107.3(5) . . ?
C4 C3 C17 127.9(6) . . ?
C2 C3 C17 124.8(5) . . ?
C3 C4 C5 105.5(5) . . ?
C3 C4 C20 131.6(6) . . ?
C5 C4 C20 122.9(6) . . ?
N6 C5 N2 128.1(6) . . ?
N6 C5 C4 120.9(6) . . ?
N2 C5 C4 111.0(5) . . ?
N6 C6 N3 128.2(5) . . ?
N6 C6 C7 121.3(6) . . ?
N3 C6 C7 110.5(6) . . ?
C8 C7 C6 106.0(6) . . ?
C8 C7 C23 131.9(6) . . ?
C6 C7 C23 121.9(6) . . ?
C7 C8 C9 106.3(6) . . ?
C7 C8 C26 129.6(7) . . ?
C9 C8 C26 124.1(7) . . ?
N7 C9 N3 127.2(6) . . ?
N7 C9 C8 121.5(6) . . ?
N3 C9 C8 111.3(6) . . ?
N7 C10 N4 126.5(6) . . ?
N7 C10 C11 122.9(6) . . ?
N4 C10 C11 110.6(6) . . ?
C12 C11 C10 106.8(5) . . ?
C12 C11 C29 129.8(6) . . ?
C10 C11 C29 123.4(6) . . ?
C11 C12 C13 106.0(5) . . ?
C11 C12 C32 130.8(6) . . ?
C13 C12 C32 123.1(6) . . ?
N8 C13 N4 127.6(5) . . ?
N8 C13 C12 120.5(6) . . ?
N4 C13 C12 111.9(5) . . ?
N8 C14 N1 128.4(5) . . ?
N8 C14 C15 120.1(5) . . ?
N1 C14 C15 111.4(5) . . ?
C16 C15 N24 129.3(5) . . ?
C16 C15 C14 106.2(5) . . ?
N24 C15 C14 124.0(5) . . ?
C15 C16 N20 132.1(5) . . ?
C15 C16 C1 106.4(5) . . ?
N20 C16 C1 121.3(5) . . ?
C18 C17 C3 113.4(5) . . ?
C18 C17 H17A 108.9 . . ?
C3 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C3 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 112.3(6) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 C21 113.2(7) . . ?
C4 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C4 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 111.0(11) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C23 C24 113.3(7) . . ?
C7 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C7 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 112.1(10) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C8 114.1(8) . . ?
C27 C26 H26A 108.7 . . ?
C8 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C8 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 112.5(11) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 C30 112.8(7) . . ?
C11 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
C11 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 110.9(8) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C12 C32 C33 113.3(5) . . ?
C12 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C12 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 111.8(6) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
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 . . ?
N13 C35 N9 126.4(6) . . ?
N13 C35 C50 121.5(6) . . ?
N9 C35 C50 112.0(6) . . ?
N13 C36 N10 128.0(5) . . ?
N13 C36 C37 120.3(5) . . ?
N10 C36 C37 111.7(5) . . ?
C38 C37 N17 131.1(5) . . ?
C38 C37 C36 105.7(5) . . ?
N17 C37 C36 121.9(5) . . ?
C37 C38 N21 131.4(5) . . ?
C37 C38 C39 105.9(5) . . ?
N21 C38 C39 122.4(5) . . ?
N14 C39 N10 127.9(5) . . ?
N14 C39 C38 120.8(5) . . ?
N10 C39 C38 111.3(5) . . ?
N14 C40 N11 126.5(5) . . ?
N14 C40 C41 122.5(6) . . ?
N11 C40 C41 111.0(5) . . ?
C42 C41 C40 106.1(6) . . ?
C42 C41 C51 129.0(6) . . ?
C40 C41 C51 124.9(6) . . ?
C41 C42 C43 106.8(6) . . ?
C41 C42 C54 130.2(7) . . ?
C43 C42 C54 122.9(7) . . ?
N15 C43 N11 127.8(7) . . ?
N15 C43 C42 120.6(6) . . ?
N11 C43 C42 111.6(6) . . ?
N15 C44 N12 128.5(6) . . ?
N15 C44 C45 120.6(7) . . ?
N12 C44 C45 111.0(7) . . ?
C46 C45 C44 105.4(7) . . ?
C46 C45 C57 132.3(7) . . ?
C44 C45 C57 122.2(8) . . ?
C45 C46 C47 108.8(7) . . ?
C45 C46 C60 130.0(8) . . ?
C47 C46 C60 121.2(8) . . ?
N16 C47 N12 128.8(6) . . ?
N16 C47 C46 122.4(7) . . ?
N12 C47 C46 108.8(7) . . ?
N16 C48 N9 126.3(7) . . ?
N16 C48 C49 121.8(6) . . ?
N9 C48 C49 111.9(6) . . ?
C50 C49 C48 106.7(6) . . ?
C50 C49 C63 128.0(8) . . ?
C48 C49 C63 125.3(7) . . ?
C49 C50 C35 105.4(6) . . ?
C49 C50 C66 131.6(7) . . ?
C35 C50 C66 122.9(6) . . ?
C41 C51 C52 116.3(6) . . ?
C41 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
C41 C51 H51B 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 113.6(7) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C42 113.2(7) . . ?
C55 C54 H54A 108.9 . . ?
C42 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C42 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C54 C55 C56 108.2(10) . . ?
C54 C55 H55A 110.1 . . ?
C56 C55 H55A 110.1 . . ?
C54 C55 H55B 110.1 . . ?
C56 C55 H55B 110.1 . . ?
H55A C55 H55B 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C45 116.0(10) . . ?
C58 C57 H57A 108.3 . . ?
C45 C57 H57A 108.3 . . ?
C58 C57 H57B 108.3 . . ?
C45 C57 H57B 108.3 . . ?
H57A C57 H57B 107.4 . . ?
C59 C58 C57 118.9(17) . . ?
C59 C58 H58A 107.6 . . ?
C57 C58 H58A 107.6 . . ?
C59 C58 H58B 107.6 . . ?
C57 C58 H58B 107.6 . . ?
H58A C58 H58B 107.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C46 C60 C61 105.8(9) . . ?
C46 C60 H60A 110.6 . . ?
C61 C60 H60A 110.6 . . ?
C46 C60 H60B 110.6 . . ?
C61 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 C60 96(3) . . ?
C62 C61 H61A 112.5 . . ?
C60 C61 H61A 112.5 . . ?
C62 C61 H61B 112.5 . . ?
C60 C61 H61B 112.5 . . ?
H61A C61 H61B 110.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C49 113.1(7) . . ?
C64 C63 H63A 109.0 . . ?
C49 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C49 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 109.9(11) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C50 C66 C67 116.0(6) . . ?
C50 C66 H66A 108.3 . . ?
C67 C66 H66A 108.3 . . ?
C50 C66 H66B 108.3 . . ?
C67 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
C68 C67 C66 113.6(7) . . ?
C68 C67 H67A 108.8 . . ?
C66 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C66 C67 H67B 108.8 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 C69 N21 128.3(5) . . ?
O3 C69 C70 120.5(5) . . ?
N21 C69 C70 111.2(5) . . ?
N22 C70 C71 123.2(6) . . ?
N22 C70 C69 117.1(5) . . ?
C71 C70 C69 119.7(6) . . ?
C70 C71 C72 117.9(6) . . ?
C70 C71 H71 121.0 . . ?
C72 C71 H71 121.0 . . ?
C73 C72 C71 119.2(6) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C72 C73 C74 118.4(6) . . ?
C72 C73 H73 120.8 . . ?
C74 C73 H73 120.8 . . ?
N22 C74 C73 122.7(6) . . ?
N22 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
N23 C75 C76 120.8(7) . . ?
N23 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C75 119.0(7) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C78 121.0(7) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C79 118.3(7) . . ?
C77 C78 H78 120.8 . . ?
C79 C78 H78 120.8 . . ?
N23 C79 C78 121.5(6) . . ?
N23 C79 C80 116.2(5) . . ?
C78 C79 C80 122.4(6) . . ?
O4 C80 N24 128.0(6) . . ?
O4 C80 C79 120.2(5) . . ?
N24 C80 C79 111.8(5) . . ?
O1 C81 N17 128.7(6) . . ?
O1 C81 C82 118.7(5) . . ?
N17 C81 C82 112.5(5) . . ?
N18 C82 C83 122.1(6) . . ?
N18 C82 C81 115.4(5) . . ?
C83 C82 C81 122.5(6) . . ?
C82 C83 C84 119.2(6) . . ?
C82 C83 H83 120.4 . . ?
C84 C83 H83 120.4 . . ?
C85 C84 C83 118.3(6) . . ?
C85 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C86 C85 C84 119.5(6) . . ?
C86 C85 H85 120.2 . . ?
C84 C85 H85 120.2 . . ?
C85 C86 N18 122.2(6) . . ?
C85 C86 H86 118.9 . . ?
N18 C86 H86 118.9 . . ?
N19 C87 C88 122.7(6) . . ?
N19 C87 H87 118.7 . . ?
C88 C87 H87 118.7 . . ?
C87 C88 C89 118.9(6) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 H88 120.6 . . ?
C88 C89 C90 119.6(6) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C89 C90 C91 118.3(6) . . ?
C89 C90 H90 120.8 . . ?
C91 C90 H90 120.8 . . ?
N19 C91 C90 121.9(5) . . ?
N19 C91 C92 116.5(5) . . ?
C90 C91 C92 121.6(5) . . ?
O2 C92 N20 126.9(5) . . ?
O2 C92 C91 121.0(5) . . ?
N20 C92 C91 112.1(5) . . ?
O5 C93 H93A 109.5 . . ?
O5 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O5 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O6 C94 H94A 109.5 . . ?
O6 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O6 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O7 C95 H95A 109.5 . . ?
O7 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O7 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C102 C96 C97 125(2) . . ?
C98 C97 C96 126(2) . . ?
C98 C97 C99 30.1(15) . . ?
C96 C97 C99 96.2(15) . . ?
C97 C98 C99 120(2) . . ?
C98 C99 C100 142(2) . . ?
C98 C99 C97 29.6(13) . . ?
C100 C99 C97 113.1(15) . . ?
C101 C100 C99 128(2) . . ?
C101 C100 C102 30.8(16) . . ?
C99 C100 C102 97.8(15) . . ?
C102 C101 C100 116(3) . . ?
C101 C102 C96 139(3) . . ?
C101 C102 C100 33.3(19) . . ?
C96 C102 C100 106.9(16) . . ?
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 N20 1.935(5) . ?
Cu1 N18 1.951(5) . ?
Cu1 N17 1.951(5) . ?
Cu1 N19 1.993(5) . ?
Cu2 N24 1.935(5) . ?
Cu2 N21 1.941(5) . ?
Cu2 N23 1.984(5) . ?
Cu2 N22 2.003(5) . ?
Ni1 N4 1.877(5) . ?
Ni1 N3 1.879(5) . ?
Ni1 N2 1.882(5) . ?
Ni1 N1 1.887(5) . ?
Ni2 N11 1.866(6) . ?
Ni2 N12 1.873(5) . ?
Ni2 N10 1.876(5) . ?
Ni2 N9 1.879(6) . ?
O1 C81 1.254(7) . ?
O2 C92 1.232(7) . ?
O3 C69 1.221(7) . ?
O4 C80 1.238(7) . ?
O5 C93 1.383(10) . ?
O6 C94 1.366(10) . ?
O7 C95 1.299(11) . ?
N1 C14 1.338(7) . ?
N1 C1 1.376(7) . ?
N2 C2 1.358(7) . ?
N2 C5 1.359(8) . ?
N3 C9 1.356(8) . ?
N3 C6 1.370(8) . ?
N4 C13 1.346(8) . ?
N4 C10 1.382(8) . ?
N5 C1 1.320(7) . ?
N5 C2 1.333(7) . ?
N6 C6 1.306(8) . ?
N6 C5 1.314(8) . ?
N7 C10 1.317(8) . ?
N7 C9 1.318(8) . ?
N8 C13 1.326(7) . ?
N8 C14 1.331(7) . ?
N9 C35 1.367(8) . ?
N9 C48 1.384(8) . ?
N10 C36 1.349(8) . ?
N10 C39 1.362(7) . ?
N11 C43 1.365(8) . ?
N11 C40 1.380(8) . ?
N12 C44 1.366(9) . ?
N12 C47 1.383(9) . ?
N13 C35 1.313(8) . ?
N13 C36 1.330(8) . ?
N14 C39 1.330(8) . ?
N14 C40 1.333(8) . ?
N15 C44 1.320(10) . ?
N15 C43 1.345(9) . ?
N16 C47 1.294(10) . ?
N16 C48 1.332(9) . ?
N17 C81 1.317(7) . ?
N17 C37 1.395(7) . ?
N18 C82 1.333(8) . ?
N18 C86 1.360(8) . ?
N19 C87 1.331(7) . ?
N19 C91 1.334(7) . ?
N20 C92 1.336(7) . ?
N20 C16 1.388(7) . ?
N21 C69 1.350(7) . ?
N21 C38 1.388(7) . ?
N22 C70 1.328(8) . ?
N22 C74 1.333(8) . ?
N23 C75 1.350(8) . ?
N23 C79 1.358(8) . ?
N24 C80 1.347(7) . ?
N24 C15 1.389(7) . ?
C1 C16 1.460(8) . ?
C2 C3 1.442(8) . ?
C3 C4 1.344(8) . ?
C3 C17 1.515(8) . ?
C4 C5 1.459(9) . ?
C4 C20 1.478(9) . ?
C6 C7 1.467(8) . ?
C7 C8 1.362(10) . ?
C7 C23 1.483(10) . ?
C8 C9 1.458(9) . ?
C8 C26 1.495(9) . ?
C10 C11 1.443(9) . ?
C11 C12 1.343(9) . ?
C11 C29 1.482(9) . ?
C12 C13 1.451(8) . ?
C12 C32 1.489(9) . ?
C14 C15 1.454(8) . ?
C15 C16 1.354(8) . ?
C17 C18 1.486(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.540(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.560(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.483(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.535(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.520(13) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.469(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.510(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.499(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.518(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.531(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C50 1.454(9) . ?
C36 C37 1.458(8) . ?
C37 C38 1.363(8) . ?
C38 C39 1.456(8) . ?
C40 C41 1.441(9) . ?
C41 C42 1.358(9) . ?
C41 C51 1.506(10) . ?
C42 C43 1.431(10) . ?
C42 C54 1.532(9) . ?
C44 C45 1.462(10) . ?
C45 C46 1.338(12) . ?
C45 C57 1.511(12) . ?
C46 C47 1.453(10) . ?
C46 C60 1.527(12) . ?
C48 C49 1.428(11) . ?
C49 C50 1.368(10) . ?
C49 C63 1.498(10) . ?
C50 C66 1.481(10) . ?
C51 C52 1.518(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.504(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.516(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.532(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.480(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.305(19) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.79(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.18(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.494(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.51(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.521(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.511(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.509(8) . ?
C70 C71 1.381(8) . ?
C71 C72 1.397(9) . ?
C71 H71 0.9500 . ?
C72 C73 1.382(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.387(9) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.387(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.362(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.367(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.380(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.481(9) . ?
C81 C82 1.503(9) . ?
C82 C83 1.364(8) . ?
C83 C84 1.394(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.348(8) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.367(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.368(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.371(9) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.500(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C102 1.24(2) . ?
C96 C97 1.43(2) . ?
C97 C98 1.09(3) . ?
C97 C99 1.91(3) . ?
C98 C99 1.11(3) . ?
C99 C100 1.32(2) . ?
C100 C101 1.19(3) . ?
C100 C102 1.96(3) . ?
C101 C102 1.11(3) . ?
