#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:01:37 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179737 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/33/7003363.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_7003363
loop_
_publ_author_name
'Pugh, David'
'Boyle, Aimee'
'Danopoulos, Andreas A.'
_publ_section_title
;
 ‘Pincer’ pyridine dicarbene complexes of nickel and
 their derivatives. Unusual ring opening of a coordinated
 imidazol-2-ylidene
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1087
_journal_page_last               1094
_journal_paper_doi               10.1039/b715769j
_journal_year                    2008
_chemical_formula_moiety         'C37 H45 Br N5 Ni, 0.5(Ag2 I4)'
_chemical_formula_sum            'C37 H45 Ag Br I2 N5 Ni'
_chemical_formula_weight         1060.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.661(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.413(2)
_cell_length_b                   8.1837(4)
_cell_length_c                   23.0900(11)
_cell_measurement_reflns_used    9214
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     7570.7(6)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Shedrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42239
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  0.5908
_exptl_absorpt_correction_T_min  0.3166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.368
_refine_diff_density_min         -2.665
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1130P)²+108.2317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                5945
_reflns_number_total             8691
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b715769j.txt
_cod_data_source_block           3MeAgI2
_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_original_sg_symbol_H-M      C2/c
_cod_database_code               7003363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11568(17) 0.5013(9) 0.2303(3) 0.0179(14) Uani 1 1 d . . .
C2 C 0.12216(19) 0.6675(10) 0.2359(3) 0.0221(16) Uani 1 1 d . . .
C3 C 0.0970(2) 0.7676(10) 0.2460(3) 0.0258(17) Uani 1 1 d . . .
H3 H 0.1005 0.8822 0.2503 0.031 Uiso 1 1 calc R . .
C4 C 0.06695(19) 0.7011(10) 0.2499(4) 0.0266(17) Uani 1 1 d . . .
H4 H 0.0499 0.7711 0.2563 0.032 Uiso 1 1 calc R . .
C5 C 0.06136(18) 0.5373(10) 0.2447(3) 0.0222(16) Uani 1 1 d . . .
H5 H 0.0404 0.4952 0.2475 0.027 Uiso 1 1 calc R . .
C6 C 0.08581(18) 0.4296(9) 0.2354(3) 0.0207(15) Uani 1 1 d . . .
C7 C 0.15482(19) 0.7435(10) 0.2290(3) 0.0233(16) Uani 1 1 d . . .
H7 H 0.1678 0.6559 0.2149 0.028 Uiso 1 1 calc R . .
C8 C 0.1759(2) 0.8075(11) 0.2882(4) 0.0292(18) Uani 1 1 d . . .
H8A H 0.1640 0.8966 0.3023 0.044 Uiso 1 1 calc R . .
H8B H 0.1972 0.8483 0.2827 0.044 Uiso 1 1 calc R . .
H8C H 0.1801 0.7191 0.3177 0.044 Uiso 1 1 calc R . .
C9 C 0.1479(2) 0.8781(11) 0.1819(4) 0.036(2) Uani 1 1 d . . .
H9A H 0.1326 0.8372 0.1452 0.053 Uiso 1 1 calc R . .
H9B H 0.1689 0.9116 0.1732 0.053 Uiso 1 1 calc R . .
H9C H 0.1378 0.9720 0.1970 0.053 Uiso 1 1 calc R . .
C10 C 0.07989(18) 0.2466(9) 0.2310(4) 0.0228(16) Uani 1 1 d . . .
H10 H 0.1010 0.1914 0.2526 0.027 Uiso 1 1 calc R . .
C11 C 0.0526(2) 0.1902(11) 0.2587(5) 0.035(2) Uani 1 1 d . . .
H11A H 0.0558 0.2393 0.2985 0.053 Uiso 1 1 calc R . .
H11B H 0.0533 0.0709 0.2624 0.053 Uiso 1 1 calc R . .
H11C H 0.0309 0.2237 0.2333 0.053 Uiso 1 1 calc R . .
C12 C 0.0712(2) 0.1870(10) 0.1660(4) 0.0290(18) Uani 1 1 d . . .
H12A H 0.0509 0.2425 0.1433 0.043 Uiso 1 1 calc R . .
H12B H 0.0673 0.0688 0.1650 0.043 Uiso 1 1 calc R . .
H12C H 0.0897 0.2116 0.1480 0.043 Uiso 1 1 calc R . .
C13 C 0.14673(17) 0.3684(9) 0.1643(3) 0.0190(15) Uani 1 1 d . . .
C14 C 0.16687(17) 0.3319(9) 0.2638(3) 0.0205(15) Uani 1 1 d . . .
H14 H 0.1686 0.3368 0.3056 0.025 Uiso 1 1 calc R . .
C15 C 0.18846(18) 0.2591(10) 0.2374(4) 0.0237(16) Uani 1 1 d . . .
H15 H 0.2086 0.2051 0.2568 0.028 Uiso 1 1 calc R . .
C16 C 0.18748(16) 0.2318(9) 0.1273(3) 0.0162(14) Uani 1 1 d . . .
C17 C 0.21606(18) 0.1436(10) 0.1270(4) 0.0231(16) Uani 1 1 d . . .
C18 C 0.22172(18) 0.1207(9) 0.0703(4) 0.0200(15) Uani 1 1 d . . .
H18 H 0.2412 0.0623 0.0681 0.024 Uiso 1 1 calc R . .
C19 C 0.20071(17) 0.1775(9) 0.0164(4) 0.0198(15) Uani 1 1 d . . .
C20 C 0.17279(16) 0.2631(9) 0.0228(3) 0.0163(14) Uani 1 1 d . . .
C21 C 0.12293(17) 0.4154(9) -0.0034(3) 0.0179(14) Uani 1 1 d . . .
C22 C 0.1413(2) 0.3290(10) -0.0838(4) 0.0251(17) Uani 1 1 d . . .
H22 H 0.1547 0.2784 -0.1067 0.030 Uiso 1 1 calc R . .
C23 C 0.11346(18) 0.4122(9) -0.1051(3) 0.0211(15) Uani 1 1 d . . .
H23 H 0.1029 0.4319 -0.1461 0.025 Uiso 1 1 calc R . .
C24 C 0.07354(18) 0.5711(9) -0.0638(3) 0.0205(15) Uani 1 1 d . . .
C25 C 0.0792(2) 0.7395(10) -0.0605(4) 0.0245(16) Uani 1 1 d . . .
C26 C 0.05122(19) 0.8392(10) -0.0721(4) 0.0262(17) Uani 1 1 d . . .
H26 H 0.0541 0.9544 -0.0702 0.031 Uiso 1 1 calc R . .
C27 C 0.0197(2) 0.7767(10) -0.0860(4) 0.0288(18) Uani 1 1 d . . .
H27 H 0.0010 0.8480 -0.0938 0.035 Uiso 1 1 calc R . .
C28 C 0.01491(19) 0.6068(10) -0.0890(4) 0.0249(17) Uani 1 1 d . . .
H28 H -0.0071 0.5641 -0.0985 0.030 Uiso 1 1 calc R . .
C29 C 0.04164(17) 0.5008(9) -0.0782(3) 0.0187(15) Uani 1 1 d . . .
C30 C 0.1135(2) 0.8132(10) -0.0466(4) 0.033(2) Uani 1 1 d . . .
H30 H 0.1298 0.7215 -0.0355 0.040 Uiso 1 1 calc R . .
C31 C 0.1199(2) 0.8960(12) -0.1013(5) 0.041(2) Uani 1 1 d . . .
H31A H 0.1176 0.8160 -0.1337 0.062 Uiso 1 1 calc R . .
H31B H 0.1426 0.9410 -0.0913 0.062 Uiso 1 1 calc R . .
H31C H 0.1038 0.9845 -0.1142 0.062 Uiso 1 1 calc R . .
C32 C 0.1194(3) 0.9293(14) 0.0075(5) 0.051(3) Uani 1 1 d . . .
H32A H 0.1060 1.0282 -0.0036 0.076 Uiso 1 1 calc R . .
H32B H 0.1431 0.9590 0.0199 0.076 Uiso 1 1 calc R . .
H32C H 0.1131 0.8746 0.0407 0.076 Uiso 1 1 calc R . .
C33 C 0.03611(18) 0.3171(9) -0.0803(4) 0.0218(16) Uani 1 1 d . . .
H33 H 0.0578 0.2613 -0.0791 0.026 Uiso 1 1 calc R . .
C34 C 0.0244(3) 0.2665(12) -0.0257(4) 0.039(2) Uani 1 1 d . . .
H34A H 0.0404 0.3053 0.0106 0.059 Uiso 1 1 calc R . .
H34B H 0.0229 0.1471 -0.0244 0.059 Uiso 1 1 calc R . .
H34C H 0.0025 0.3145 -0.0279 0.059 Uiso 1 1 calc R . .
C35 C 0.0105(2) 0.2663(11) -0.1375(4) 0.0318(19) Uani 1 1 d . . .
H35A H -0.0120 0.2958 -0.1343 0.048 Uiso 1 1 calc R . .
H35B H 0.0117 0.1480 -0.1429 0.048 Uiso 1 1 calc R . .
H35C H 0.0152 0.3227 -0.1718 0.048 Uiso 1 1 calc R . .
C36 C 0.24002(19) 0.0783(11) 0.1808(4) 0.0283(18) Uani 1 1 d . . .
H36A H 0.2500 0.1689 0.2069 0.043 Uiso 1 1 calc R . .
H36B H 0.2576 0.0171 0.1687 0.043 Uiso 1 1 calc R . .
H36C H 0.2283 0.0056 0.2024 0.043 Uiso 1 1 calc R . .
C37 C 0.2100(2) 0.1503(11) -0.0409(4) 0.0276(18) Uani 1 1 d . . .
H37A H 0.1938 0.0763 -0.0663 0.041 Uiso 1 1 calc R . .
H37B H 0.2323 0.1016 -0.0327 0.041 Uiso 1 1 calc R . .
H37C H 0.2100 0.2549 -0.0615 0.041 Uiso 1 1 calc R . .
N1 N 0.14151(15) 0.3989(7) 0.2186(3) 0.0179(12) Uani 1 1 d . . .
N2 N 0.17573(14) 0.2779(7) 0.1768(3) 0.0165(12) Uani 1 1 d . . .
N3 N 0.16658(14) 0.2885(7) 0.0770(3) 0.0163(12) Uani 1 1 d . . .
N4 N 0.14735(14) 0.3296(7) -0.0220(3) 0.0155(12) Uani 1 1 d . . .
N5 N 0.10235(14) 0.4664(8) -0.0554(3) 0.0176(12) Uani 1 1 d . . .
Ni1 Ni 0.12936(2) 0.41097(11) 0.08082(4) 0.0157(2) Uani 1 1 d . . .
Br1 Br 0.084119(18) 0.56453(10) 0.08466(3) 0.0231(2) Uani 1 1 d . . .
I1 I 0.22766(2) 0.60491(10) 0.15548(3) 0.0551(2) Uani 1 1 d . . .
I2 I 0.202370(16) 0.65662(9) -0.05968(3) 0.0486(2) Uani 1 1 d . . .
Ag1 Ag 0.23485(2) 0.68680(11) 0.05335(4) 0.0538(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
C2 C1 C6 123.9(7) . . ?
C2 C1 N1 117.0(6) . . ?
C6 C1 N1 119.1(7) . . ?
C1 C2 C3 117.3(7) . . ?
C1 C2 C7 122.9(7) . . ?
C3 C2 C7 119.7(7) . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 115.9(7) . . ?
C5 C6 C10 121.4(7) . . ?
C1 C6 C10 122.6(7) . . ?
C8 C7 C9 110.8(7) . . ?
C8 C7 C2 111.6(6) . . ?
C9 C7 C2 110.9(7) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 113.5(7) . . ?
C11 C10 C12 107.7(7) . . ?
C6 C10 C12 112.0(7) . . ?
C11 C10 H10 107.8 . . ?
C6 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 103.9(6) . . ?
N1 C13 Ni1 142.7(5) . . ?
N2 C13 Ni1 113.3(5) . . ?
C15 C14 N1 107.3(7) . . ?
C15 C14 H14 126.3 . . ?
N1 C14 H14 126.3 . . ?
C14 C15 N2 106.5(6) . . ?
C14 C15 H15 126.7 . . ?
N2 C15 H15 126.7 . . ?
N3 C16 C17 122.6(7) . . ?
N3 C16 N2 109.4(6) . . ?
C17 C16 N2 128.0(7) . . ?
C16 C17 C18 114.8(7) . . ?
C16 C17 C36 125.1(7) . . ?
C18 C17 C36 120.1(7) . . ?
C17 C18 C19 124.9(7) . . ?
C17 C18 H18 117.6 . . ?
C19 C18 H18 117.6 . . ?
C20 C19 C18 114.6(7) . . ?
C20 C19 C37 125.5(7) . . ?
C18 C19 C37 119.8(6) . . ?
N3 C20 N4 110.1(6) . . ?
N3 C20 C19 122.2(6) . . ?
N4 C20 C19 127.7(7) . . ?
N5 C21 N4 103.1(6) . . ?
N5 C21 Ni1 144.2(5) . . ?
N4 C21 Ni1 112.6(5) . . ?
C23 C22 N4 107.0(7) . . ?
C23 C22 H22 126.5 . . ?
N4 C22 H22 126.5 . . ?
C22 C23 N5 107.1(7) . . ?
C22 C23 H23 126.5 . . ?
N5 C23 H23 126.5 . . ?
C25 C24 C29 123.6(7) . . ?
C25 C24 N5 117.2(6) . . ?
C29 C24 N5 119.1(7) . . ?
C26 C25 C24 116.7(7) . . ?
C26 C25 C30 120.2(7) . . ?
C24 C25 C30 123.0(7) . . ?
C27 C26 C25 121.9(8) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 121.2(7) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C24 116.8(7) . . ?
C28 C29 C33 120.6(7) . . ?
C24 C29 C33 122.6(6) . . ?
C25 C30 C31 111.0(7) . . ?
C25 C30 C32 111.8(8) . . ?
C31 C30 C32 112.0(8) . . ?
C25 C30 H30 107.2 . . ?
C31 C30 H30 107.2 . . ?
C32 C30 H30 107.2 . . ?
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 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 108.7(7) . . ?
C34 C33 C35 110.2(7) . . ?
C29 C33 C35 111.3(6) . . ?
C34 C33 H33 108.9 . . ?
C29 C33 H33 108.9 . . ?
C35 C33 H33 108.9 . . ?
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 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.5 . . ?
C17 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 N1 C14 110.9(6) . . ?
C13 N1 C1 125.8(6) . . ?
C14 N1 C1 123.0(6) . . ?
C15 N2 C13 111.3(6) . . ?
C15 N2 C16 132.6(6) . . ?
C13 N2 C16 115.9(6) . . ?
C16 N3 C20 120.9(6) . . ?
C16 N3 Ni1 120.3(5) . . ?
C20 N3 Ni1 118.7(5) . . ?
C21 N4 C22 111.5(6) . . ?
C21 N4 C20 116.3(6) . . ?
C22 N4 C20 132.2(6) . . ?
C21 N5 C23 111.3(6) . . ?
C21 N5 C24 128.1(6) . . ?
C23 N5 C24 120.5(6) . . ?
N3 Ni1 C21 82.2(3) . . ?
N3 Ni1 C13 81.1(3) . . ?
C21 Ni1 C13 163.3(3) . . ?
N3 Ni1 Br1 178.99(19) . . ?
C21 Ni1 Br1 97.2(2) . . ?
C13 Ni1 Br1 99.5(2) . . ?
Ag1 I2 Ag1 71.21(4) . 7_565 ?
I1 Ag1 I2 138.28(5) . . ?
I1 Ag1 I2 112.84(4) . 7_565 ?
I2 Ag1 I2 108.79(4) . 7_565 ?
I1 Ag1 Ag1 163.53(6) . 7_565 ?
I2 Ag1 Ag1 57.90(3) . 7_565 ?
I2 Ag1 Ag1 50.88(3) 7_565 7_565 ?
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
C1 C2 1.386(11) . ?
C1 C6 1.401(10) . ?
C1 N1 1.437(9) . ?
C2 C3 1.390(11) . ?
C2 C7 1.533(10) . ?
C3 C4 1.383(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(10) . ?
C5 H5 0.9500 . ?
C6 C10 1.517(11) . ?
C7 C8 1.517(11) . ?
C7 C9 1.522(12) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.507(11) . ?
C10 C12 1.531(11) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.348(10) . ?
C13 N2 1.378(9) . ?
C13 Ni1 1.911(8) . ?
C14 C15 1.342(11) . ?
C14 N1 1.392(9) . ?
C14 H14 0.9500 . ?
C15 N2 1.373(10) . ?
C15 H15 0.9500 . ?
C16 N3 1.344(9) . ?
C16 C17 1.388(10) . ?
C16 N2 1.403(9) . ?
C17 C18 1.399(11) . ?
C17 C36 1.480(11) . ?
C18 C19 1.406(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(10) . ?
C19 C37 1.485(11) . ?
C20 N3 1.354(9) . ?
C20 N4 1.388(9) . ?
C21 N5 1.351(9) . ?
C21 N4 1.386(9) . ?
C21 Ni1 1.895(8) . ?
C22 C23 1.323(11) . ?
C22 N4 1.386(10) . ?
C22 H22 0.9500 . ?
C23 N5 1.411(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(11) . ?
C24 C29 1.401(10) . ?
C24 N5 1.442(9) . ?
C25 C26 1.387(11) . ?
C25 C30 1.500(11) . ?
C26 C27 1.363(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(10) . ?
C28 H28 0.9500 . ?
C29 C33 1.520(10) . ?
C30 C31 1.515(14) . ?
C30 C32 1.539(14) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.519(12) . ?
C33 C35 1.526(11) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N3 Ni1 1.860(6) . ?
Ni1 Br1 2.2761(11) . ?
I1 Ag1 2.5404(12) . ?
I2 Ag1 2.6278(12) . ?
I2 Ag1 2.8691(13) 7_565 ?
Ag1 I2 2.8691(13) 7_565 ?
Ag1 Ag1 3.2064(19) 7_565 ?
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
C6 C1 C2 C3 -1.3(11) . . . . ?
N1 C1 C2 C3 178.7(6) . . . . ?
C6 C1 C2 C7 -178.9(7) . . . . ?
N1 C1 C2 C7 1.2(10) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C7 C2 C3 C4 177.4(7) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C4 C5 C6 C1 -1.6(11) . . . . ?
C4 C5 C6 C10 178.7(7) . . . . ?
C2 C1 C6 C5 2.2(11) . . . . ?
N1 C1 C6 C5 -177.8(6) . . . . ?
C2 C1 C6 C10 -178.1(7) . . . . ?
N1 C1 C6 C10 1.9(10) . . . . ?
C1 C2 C7 C8 -110.7(8) . . . . ?
C3 C2 C7 C8 71.8(9) . . . . ?
C1 C2 C7 C9 125.2(8) . . . . ?
C3 C2 C7 C9 -52.3(10) . . . . ?
C5 C6 C10 C11 -21.0(11) . . . . ?
C1 C6 C10 C11 159.4(7) . . . . ?
C5 C6 C10 C12 101.3(8) . . . . ?
C1 C6 C10 C12 -78.4(9) . . . . ?
N1 C14 C15 N2 -1.7(8) . . . . ?
N3 C16 C17 C18 1.0(11) . . . . ?
N2 C16 C17 C18 -178.2(7) . . . . ?
N3 C16 C17 C36 179.9(7) . . . . ?
N2 C16 C17 C36 0.7(13) . . . . ?
C16 C17 C18 C19 -0.9(11) . . . . ?
C36 C17 C18 C19 -179.9(7) . . . . ?
C17 C18 C19 C20 0.6(11) . . . . ?
C17 C18 C19 C37 177.9(7) . . . . ?
C18 C19 C20 N3 -0.2(10) . . . . ?
C37 C19 C20 N3 -177.4(7) . . . . ?
C18 C19 C20 N4 -178.2(7) . . . . ?
C37 C19 C20 N4 4.6(13) . . . . ?
N4 C22 C23 N5 0.6(9) . . . . ?
C29 C24 C25 C26 0.3(12) . . . . ?
N5 C24 C25 C26 176.3(7) . . . . ?
C29 C24 C25 C30 -178.3(8) . . . . ?
N5 C24 C25 C30 -2.3(12) . . . . ?
C24 C25 C26 C27 0.0(12) . . . . ?
C30 C25 C26 C27 178.6(8) . . . . ?
C25 C26 C27 C28 0.1(13) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C27 C28 C29 C24 0.6(12) . . . . ?
C27 C28 C29 C33 178.8(8) . . . . ?
C25 C24 C29 C28 -0.6(11) . . . . ?
N5 C24 C29 C28 -176.6(7) . . . . ?
C25 C24 C29 C33 -178.7(7) . . . . ?
N5 C24 C29 C33 5.3(11) . . . . ?
C26 C25 C30 C31 -69.0(11) . . . . ?
C24 C25 C30 C31 109.6(9) . . . . ?
C26 C25 C30 C32 56.9(11) . . . . ?
C24 C25 C30 C32 -124.6(9) . . . . ?
C28 C29 C33 C34 -72.0(9) . . . . ?
C24 C29 C33 C34 106.1(9) . . . . ?
C28 C29 C33 C35 49.6(10) . . . . ?
C24 C29 C33 C35 -132.4(8) . . . . ?
N2 C13 N1 C14 1.1(8) . . . . ?
Ni1 C13 N1 C14 -176.4(7) . . . . ?
N2 C13 N1 C1 174.5(6) . . . . ?
Ni1 C13 N1 C1 -2.9(14) . . . . ?
C15 C14 N1 C13 0.4(9) . . . . ?
C15 C14 N1 C1 -173.3(7) . . . . ?
C2 C1 N1 C13 -84.4(9) . . . . ?
C6 C1 N1 C13 95.6(9) . . . . ?
C2 C1 N1 C14 88.3(9) . . . . ?
C6 C1 N1 C14 -91.7(9) . . . . ?
C14 C15 N2 C13 2.5(9) . . . . ?
C14 C15 N2 C16 178.2(7) . . . . ?
N1 C13 N2 C15 -2.2(8) . . . . ?
Ni1 C13 N2 C15 176.2(5) . . . . ?
N1 C13 N2 C16 -178.7(6) . . . . ?
Ni1 C13 N2 C16 -0.3(8) . . . . ?
N3 C16 N2 C15 -176.0(7) . . . . ?
C17 C16 N2 C15 3.3(13) . . . . ?
N3 C16 N2 C13 -0.4(8) . . . . ?
C17 C16 N2 C13 178.8(7) . . . . ?
C17 C16 N3 C20 -0.7(11) . . . . ?
N2 C16 N3 C20 178.6(6) . . . . ?
C17 C16 N3 Ni1 -178.2(5) . . . . ?
N2 C16 N3 Ni1 1.1(8) . . . . ?
N4 C20 N3 C16 178.6(6) . . . . ?
C19 C20 N3 C16 0.3(11) . . . . ?
N4 C20 N3 Ni1 -3.8(8) . . . . ?
C19 C20 N3 Ni1 177.8(5) . . . . ?
N5 C21 N4 C22 -0.2(8) . . . . ?
Ni1 C21 N4 C22 177.5(5) . . . . ?
N5 C21 N4 C20 179.2(6) . . . . ?
Ni1 C21 N4 C20 -3.1(8) . . . . ?
C23 C22 N4 C21 -0.3(9) . . . . ?
C23 C22 N4 C20 -179.6(7) . . . . ?
N3 C20 N4 C21 4.4(9) . . . . ?
C19 C20 N4 C21 -177.4(7) . . . . ?
N3 C20 N4 C22 -176.4(7) . . . . ?
C19 C20 N4 C22 1.9(13) . . . . ?
N4 C21 N5 C23 0.6(8) . . . . ?
Ni1 C21 N5 C23 -175.8(7) . . . . ?
N4 C21 N5 C24 -175.5(7) . . . . ?
Ni1 C21 N5 C24 8.1(14) . . . . ?
C22 C23 N5 C21 -0.8(9) . . . . ?
C22 C23 N5 C24 175.6(7) . . . . ?
C25 C24 N5 C21 82.9(10) . . . . ?
C29 C24 N5 C21 -100.9(9) . . . . ?
C25 C24 N5 C23 -92.8(8) . . . . ?
C29 C24 N5 C23 83.4(9) . . . . ?
C16 N3 Ni1 C21 179.4(6) . . . . ?
C20 N3 Ni1 C21 1.8(5) . . . . ?
C16 N3 Ni1 C13 -1.0(5) . . . . ?
C20 N3 Ni1 C13 -178.6(6) . . . . ?
N5 C21 Ni1 N3 176.9(10) . . . . ?
N4 C21 Ni1 N3 0.7(5) . . . . ?
N5 C21 Ni1 C13 175.4(9) . . . . ?
N4 C21 Ni1 C13 -0.8(14) . . . . ?
N5 C21 Ni1 Br1 -3.9(10) . . . . ?
N4 C21 Ni1 Br1 179.9(5) . . . . ?
N1 C13 Ni1 N3 178.0(10) . . . . ?
N2 C13 Ni1 N3 0.7(5) . . . . ?
N1 C13 Ni1 C21 179.5(9) . . . . ?
N2 C13 Ni1 C21 2.2(14) . . . . ?
N1 C13 Ni1 Br1 -1.1(10) . . . . ?
N2 C13 Ni1 Br1 -178.5(5) . . . . ?
Ag1 I2 Ag1 I1 -175.94(8) 7_565 . . . ?
Ag1 I2 Ag1 I2 0.0 7_565 . . 7_565 ?
