#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:26:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033348.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_7033348
loop_
_publ_author_name
'Medina-Molner, Alfredo'
'Rohner, Melanie'
'Pandiarajan, Devaraj'
'Spingler, Bernhard'
_publ_section_title
;
 Mono- and dinuclear metal complexes containing the
 1,5,9-triazacyclododecane ([12]aneN3) unit and their interaction with
 DNA.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3664
_journal_page_last               3672
_journal_paper_doi               10.1039/c4dt02713b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C83 H110 B2 N8 Ni2 O5'
_chemical_formula_weight         1438.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-28 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.807(8)
_cell_angle_beta                 97.878(9)
_cell_angle_gamma                107.244(8)
_cell_formula_units_Z            1
_cell_length_a                   11.2739(8)
_cell_length_b                   12.8908(9)
_cell_length_c                   14.9803(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.9
_cell_volume                     1956.0(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10463
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  9
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.8221
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0464
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                7107
_reflns_number_total             10463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02713b2.cif
_cod_data_source_block           am200206
_cod_depositor_comments
'Adding full bibliography for 7033345--7033348.cif.'
_cod_original_cell_volume        1956.0(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.447514(19) 0.945158(19) 0.301658(14) 0.03569(6) Uani 1 1 d . . .
C1 C 0.63331(18) 0.9001(2) 0.18574(14) 0.0547(5) Uani 1 1 d . . .
H1B H 0.6881 0.9816 0.2143 0.066 Uiso 1 1 calc R . .
H1A H 0.6518 0.8719 0.1231 0.066 Uiso 1 1 calc R . .
C2 C 0.6704(2) 0.8333(2) 0.24858(15) 0.0616(5) Uani 1 1 d . . .
H2B H 0.6103 0.7534 0.2230 0.074 Uiso 1 1 calc R . .
H2A H 0.7565 0.8316 0.2435 0.074 Uiso 1 1 calc R . .
C3 C 0.67192(19) 0.8778(2) 0.35273(14) 0.0541(5) Uani 1 1 d . . .
H3B H 0.7118 0.8364 0.3877 0.065 Uiso 1 1 calc R . .
H3A H 0.7256 0.9598 0.3777 0.065 Uiso 1 1 calc R . .
C4 C 0.4747(2) 0.74584(19) 0.36835(15) 0.0558(5) Uani 1 1 d . . .
H4A H 0.5176 0.7310 0.4235 0.067 Uiso 1 1 calc R . .
H4B H 0.4817 0.6927 0.3102 0.067 Uiso 1 1 calc R . .
C5 C 0.3342(2) 0.71984(19) 0.36927(14) 0.0568(5) Uani 1 1 d . . .
H5A H 0.3034 0.6494 0.3871 0.068 Uiso 1 1 calc R . .
H5B H 0.3258 0.7831 0.4188 0.068 Uiso 1 1 calc R . .
C6 C 0.2489(2) 0.70397(18) 0.27545(14) 0.0520(5) Uani 1 1 d . . .
H6B H 0.2679 0.6511 0.2233 0.062 Uiso 1 1 calc R . .
H6A H 0.1584 0.6695 0.2768 0.062 Uiso 1 1 calc R . .
C7 C 0.20724(18) 0.80212(19) 0.15938(13) 0.0510(5) Uani 1 1 d . . .
H7A H 0.2084 0.8781 0.1560 0.061 Uiso 1 1 calc R . .
H7B H 0.1169 0.7518 0.1446 0.061 Uiso 1 1 calc R . .
C8 C 0.2724(2) 0.7525(2) 0.08487(14) 0.0559(5) Uani 1 1 d . . .
H8B H 0.2270 0.6688 0.0596 0.067 Uiso 1 1 calc R . .
H8A H 0.2606 0.7838 0.0317 0.067 Uiso 1 1 calc R . .
C9 C 0.41442(19) 0.77370(18) 0.11616(12) 0.0490(4) Uani 1 1 d . . .
H9B H 0.4243 0.7243 0.1555 0.059 Uiso 1 1 calc R . .
H9A H 0.4463 0.7490 0.0589 0.059 Uiso 1 1 calc R . .
C10 C 0.48018(17) 0.97442(17) 0.11894(11) 0.0433(4) Uani 1 1 d . . .
H10A H 0.5347 1.0527 0.1593 0.052 Uiso 1 1 calc R . .
H10B H 0.3905 0.9714 0.1115 0.052 Uiso 1 1 calc R . .
C11 C 0.5110(2) 0.95527(19) 0.02127(13) 0.0515(5) Uani 1 1 d . . .
H11A H 0.6012 0.9600 0.0271 0.062 Uiso 1 1 calc R . .
H11B H 0.4562 0.8780 -0.0210 0.062 Uiso 1 1 calc R . .
C15 C 0.67348(17) 1.19272(17) 0.37384(12) 0.0449(4) Uani 1 1 d . . .
C16 C 0.7559(2) 1.3117(2) 0.40447(17) 0.0635(6) Uani 1 1 d . . .
H16A H 0.8107 1.3305 0.4672 0.095 Uiso 1 1 calc R . .
H16B H 0.7036 1.3606 0.4079 0.095 Uiso 1 1 calc R . .
H16C H 0.8090 1.3244 0.3590 0.095 Uiso 1 1 calc R . .
C20 C 0.33319(16) 1.07603(16) 0.36268(12) 0.0410(4) Uani 1 1 d . . .
C21 C 0.2671(2) 1.15867(19) 0.39831(15) 0.0526(4) Uani 1 1 d . . .
H21C H 0.2066 1.1592 0.3450 0.079 Uiso 1 1 calc R . .
H21B H 0.3306 1.2356 0.4284 0.079 Uiso 1 1 calc R . .
H21A H 0.2211 1.1350 0.4448 0.079 Uiso 1 1 calc R . .
C30 C 0.90012(18) 0.45171(17) 0.24931(12) 0.0460(4) Uani 1 1 d . . .
C31 C 0.8639(3) 0.3458(2) 0.18027(17) 0.0786(8) Uani 1 1 d . . .
H31A H 0.7947 0.3267 0.1280 0.094 Uiso 1 1 calc R . .
C32 C 0.9233(4) 0.2671(3) 0.1838(2) 0.1028(11) Uani 1 1 d . . .
H32A H 0.8938 0.1954 0.1351 0.123 Uiso 1 1 calc R . .
C33 C 1.0257(3) 0.2921(3) 0.2578(2) 0.0888(8) Uani 1 1 d . . .
H33A H 1.0665 0.2380 0.2611 0.107 Uiso 1 1 calc R . .
C34 C 1.0666(2) 0.3958(2) 0.32591(19) 0.0666(6) Uani 1 1 d . . .
H34A H 1.1375 0.4149 0.3769 0.080 Uiso 1 1 calc R . .
C35 C 1.00580(18) 0.47341(19) 0.32139(15) 0.0517(5) Uani 1 1 d . . .
H35A H 1.0373 0.5454 0.3698 0.062 Uiso 1 1 calc R . .
C36 C 0.79510(16) 0.54969(16) 0.13585(13) 0.0429(4) Uani 1 1 d . . .
C37 C 0.68436(18) 0.56222(19) 0.09188(15) 0.0530(5) Uani 1 1 d . . .
H37A H 0.6153 0.5558 0.1225 0.064 Uiso 1 1 calc R . .
C38 C 0.6716(2) 0.5836(2) 0.00523(17) 0.0645(6) Uani 1 1 d . . .
H38A H 0.5948 0.5917 -0.0218 0.077 Uiso 1 1 calc R . .
C39 C 0.7693(2) 0.5932(2) -0.04168(16) 0.0638(6) Uani 1 1 d . . .
H39A H 0.7607 0.6078 -0.1008 0.077 Uiso 1 1 calc R . .
C40 C 0.8807(2) 0.5811(2) -0.00070(15) 0.0564(5) Uani 1 1 d . . .
H40A H 0.9493 0.5876 -0.0318 0.068 Uiso 1 1 calc R . .
C41 C 0.89184(18) 0.55940(17) 0.08562(13) 0.0473(4) Uani 1 1 d . . .
H41A H 0.9686 0.5508 0.1119 0.057 Uiso 1 1 calc R . .
C42 C 0.67741(18) 0.48245(19) 0.26623(16) 0.0538(5) Uani 1 1 d . . .
C43 C 0.6338(2) 0.5346(2) 0.3413(2) 0.0766(7) Uani 1 1 d . . .
H43 H 0.6870 0.6072 0.3841 0.092 Uiso 1 1 calc R . .
C44 C 0.5121(3) 0.4822(3) 0.3555(3) 0.1117(10) Uani 1 1 d . . .
H44 H 0.4851 0.5198 0.4079 0.134 Uiso 1 1 calc R . .
C45 C 0.4321(3) 0.3776(3) 0.2948(3) 0.1165(12) Uani 1 1 d . . .
H45 H 0.3498 0.3430 0.3043 0.140 Uiso 1 1 calc R . .
C46 C 0.4727(3) 0.3253(4) 0.2218(3) 0.1176(14) Uani 1 1 d . . .
H46 H 0.4194 0.2521 0.1800 0.141 Uiso 1 1 calc R . .
C47 C 0.5918(3) 0.3771(3) 0.2067(2) 0.0887(9) Uani 1 1 d . . .
H47 H 0.6160 0.3388 0.1530 0.106 Uiso 1 1 calc R . .
C48 C 0.89951(17) 0.66590(18) 0.31919(13) 0.0472(4) Uani 1 1 d . . .
C49 C 0.9294(2) 0.6870(2) 0.41770(15) 0.0661(6) Uani 1 1 d . . .
H49A H 0.8986 0.6254 0.4420 0.079 Uiso 1 1 calc R . .
C50 C 1.0029(3) 0.7951(3) 0.48157(18) 0.0844(9) Uani 1 1 d . . .
H50A H 1.0218 0.8054 0.5477 0.101 Uiso 1 1 calc R . .
C51 C 1.0480(2) 0.8866(3) 0.4488(2) 0.0795(8) Uani 1 1 d . . .
H51A H 1.0982 0.9600 0.4920 0.095 Uiso 1 1 calc R . .
C52 C 1.0198(2) 0.8705(2) 0.35389(19) 0.0653(6) Uani 1 1 d . . .
H52A H 1.0496 0.9332 0.3306 0.078 Uiso 1 1 calc R . .
C53 C 0.94724(16) 0.76231(18) 0.29045(15) 0.0492(4) Uani 1 1 d . . .
H53A H 0.9294 0.7537 0.2246 0.059 Uiso 1 1 calc R . .
C61A C 0.9824(6) -0.0303(6) 0.0796(4) 0.157(2) Uani 0.50 1 d P A 1
H61A H 0.9881 -0.1069 0.0728 0.189 Uiso 0.50 1 calc PR A 1
H61B H 0.9679 -0.0008 0.1434 0.189 Uiso 0.50 1 calc PR A 1
C62 C 1.1050(5) 0.0462(7) 0.0730(5) 0.231(3) Uani 0.50 1 d P . 1
H62A H 1.1118 0.1257 0.1053 0.278 Uiso 0.50 1 calc PR . 1
H62B H 1.1739 0.0306 0.1099 0.278 Uiso 0.50 1 calc PR . 1
C63A C 0.8724(5) -0.0419(7) 0.0083(5) 0.176(3) Uani 0.50 1 d P . 1
H63A H 0.8017 -0.1125 0.0024 0.211 Uiso 0.50 1 calc PR . 1
H63B H 0.8436 0.0236 0.0307 0.211 Uiso 0.50 1 calc PR . 1
O62 O 1.1050(5) 0.0462(7) 0.0730(5) 0.231(3) Uani 0.50 1 d P . 2
C61B C 0.9824(6) -0.0303(6) 0.0796(4) 0.157(2) Uani 0.50 1 d P B 2
H61C H 0.9881 -0.1069 0.0728 0.189 Uiso 0.50 1 calc PR B 2
H61D H 0.9679 -0.0008 0.1434 0.189 Uiso 0.50 1 calc PR B 2
C63B C 0.8724(5) -0.0419(7) 0.0083(5) 0.176(3) Uani 0.50 1 d P . 2
H63C H 0.8017 -0.1125 0.0024 0.211 Uiso 0.50 1 calc PR . 2
H63D H 0.8436 0.0236 0.0307 0.211 Uiso 0.50 1 calc PR . 2
B1 B 0.81789(18) 0.53846(19) 0.24351(14) 0.0430(4) Uani 1 1 d . . .
N1 N 0.49676(14) 0.89307(14) 0.17054(9) 0.0417(3) Uani 1 1 d . . .
N2 N 0.54279(15) 0.86471(14) 0.37154(10) 0.0446(3) Uani 1 1 d . . .
H2 H 0.5594 0.9068 0.4352 0.053 Uiso 1 1 calc R . .
N3 N 0.26931(14) 0.81438(14) 0.25772(10) 0.0437(3) Uani 1 1 d . . .
H3 H 0.2206 0.8459 0.2941 0.052 Uiso 1 1 calc R . .
N5 N 0.60834(14) 1.09969(15) 0.34952(11) 0.0469(4) Uani 1 1 d . . .
O20 O 0.37959(11) 1.03084(11) 0.41836(8) 0.0418(3) Uani 1 1 d . . .
O21 O 0.34288(12) 1.05251(11) 0.27770(8) 0.0439(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'
B B 0.0013 0.0007 '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'
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
N2 Ni1 N3 96.91(6) .
N2 Ni1 N1 96.74(6) .
N3 Ni1 N1 93.41(6) .
N2 Ni1 O21 160.19(5) .
N3 Ni1 O21 85.10(6) .
N1 Ni1 O21 102.82(5) .
N2 Ni1 N5 92.00(6) .
N3 Ni1 N5 169.01(7) .
N1 Ni1 N5 91.90(6) .
O21 Ni1 N5 84.34(6) .
N2 Ni1 O20 99.05(5) .
N3 Ni1 O20 88.09(6) .
N1 Ni1 O20 163.84(6) .
O21 Ni1 O20 61.24(5) .
N5 Ni1 O20 84.16(6) .
N2 Ni1 C20 129.79(6) .
N3 Ni1 C20 86.50(6) .
N1 Ni1 C20 133.20(6) .
O21 Ni1 C20 30.46(5) .
N5 Ni1 C20 82.85(6) .
O20 Ni1 C20 30.79(5) .
N1 C1 C2 115.37(17) .
N1 C1 H1B 108.4 .
C2 C1 H1B 108.4 .
N1 C1 H1A 108.4 .
C2 C1 H1A 108.4 .
H1B C1 H1A 107.5 .
C3 C2 C1 116.48(19) .
C3 C2 H2B 108.2 .
C1 C2 H2B 108.2 .
C3 C2 H2A 108.2 .
C1 C2 H2A 108.2 .
H2B C2 H2A 107.3 .
N2 C3 C2 113.60(16) .
N2 C3 H3B 108.8 .
C2 C3 H3B 108.8 .
N2 C3 H3A 108.8 .
C2 C3 H3A 108.8 .
H3B C3 H3A 107.7 .
N2 C4 C5 114.24(18) .
N2 C4 H4A 108.7 .
C5 C4 H4A 108.7 .
N2 C4 H4B 108.7 .
C5 C4 H4B 108.7 .
H4A C4 H4B 107.6 .
C6 C5 C4 114.46(17) .
C6 C5 H5A 108.6 .
C4 C5 H5A 108.6 .
C6 C5 H5B 108.6 .
C4 C5 H5B 108.6 .
H5A C5 H5B 107.6 .
N3 C6 C5 110.63(16) .
N3 C6 H6B 109.5 .
C5 C6 H6B 109.5 .
N3 C6 H6A 109.5 .
C5 C6 H6A 109.5 .
H6B C6 H6A 108.1 .
N3 C7 C8 113.00(17) .
N3 C7 H7A 109.0 .
C8 C7 H7A 109.0 .
N3 C7 H7B 109.0 .
C8 C7 H7B 109.0 .
H7A C7 H7B 107.8 .
C9 C8 C7 117.46(15) .
C9 C8 H8B 107.9 .
C7 C8 H8B 107.9 .
C9 C8 H8A 107.9 .
C7 C8 H8A 107.9 .
H8B C8 H8A 107.2 .
N1 C9 C8 116.32(17) .
N1 C9 H9B 108.2 .
C8 C9 H9B 108.2 .
N1 C9 H9A 108.2 .
C8 C9 H9A 108.2 .
H9B C9 H9A 107.4 .
N1 C10 C11 116.86(16) .
N1 C10 H10A 108.1 .
C11 C10 H10A 108.1 .
N1 C10 H10B 108.1 .
C11 C10 H10B 108.1 .
H10A C10 H10B 107.3 .
C11 C11 C10 110.1(2) 2_675
C11 C11 H11A 109.6 2_675
C10 C11 H11A 109.6 .
C11 C11 H11B 109.6 2_675
C10 C11 H11B 109.6 .
H11A C11 H11B 108.2 .
N5 C15 C16 179.5(2) .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
O21 C20 O20 120.31(17) .
O21 C20 C21 119.59(16) .
O20 C20 C21 120.09(16) .
O21 C20 Ni1 59.10(10) .
O20 C20 Ni1 61.23(9) .
C21 C20 Ni1 177.82(14) .
C20 C21 H21C 109.5 .
C20 C21 H21B 109.5 .
H21C C21 H21B 109.5 .
C20 C21 H21A 109.5 .
H21C C21 H21A 109.5 .
H21B C21 H21A 109.5 .
C31 C30 C35 113.9(2) .
C31 C30 B1 120.40(17) .
C35 C30 B1 125.63(17) .
C32 C31 C30 123.3(2) .
C32 C31 H31A 118.3 .
C30 C31 H31A 118.3 .
C31 C32 C33 120.3(3) .
C31 C32 H32A 119.9 .
C33 C32 H32A 119.9 .
C34 C33 C32 118.5(3) .
C34 C33 H33A 120.7 .
C32 C33 H33A 120.7 .
C33 C34 C35 120.4(2) .
C33 C34 H34A 119.8 .
C35 C34 H34A 119.8 .
C34 C35 C30 123.5(2) .
C34 C35 H35A 118.3 .
C30 C35 H35A 118.3 .
C41 C36 C37 114.98(18) .
C41 C36 B1 121.54(16) .
C37 C36 B1 123.16(17) .
C38 C37 C36 122.7(2) .
C38 C37 H37A 118.7 .
C36 C37 H37A 118.7 .
C39 C38 C37 120.6(2) .
C39 C38 H38A 119.7 .
C37 C38 H38A 119.7 .
C38 C39 C40 118.7(2) .
C38 C39 H39A 120.7 .
C40 C39 H39A 120.7 .
C41 C40 C39 120.1(2) .
C41 C40 H40A 120.0 .
C39 C40 H40A 120.0 .
C40 C41 C36 123.06(19) .
C40 C41 H41A 118.5 .
C36 C41 H41A 118.5 .
C43 C42 C47 115.0(2) .
C43 C42 B1 124.6(2) .
C47 C42 B1 120.4(2) .
C42 C43 C44 121.4(3) .
C42 C43 H43 119.3 .
C44 C43 H43 119.3 .
C45 C44 C43 121.0(3) .
C45 C44 H44 119.5 .
C43 C44 H44 119.5 .
C46 C45 C44 118.5(3) .
C46 C45 H45 120.7 .
C44 C45 H45 120.7 .
C45 C46 C47 120.7(4) .
C45 C46 H46 119.6 .
C47 C46 H46 119.6 .
C46 C47 C42 123.3(4) .
C46 C47 H47 118.3 .
C42 C47 H47 118.3 .
C53 C48 C49 114.4(2) .
C53 C48 B1 122.61(17) .
C49 C48 B1 123.0(2) .
C50 C49 C48 122.6(3) .
C50 C49 H49A 118.7 .
C48 C49 H49A 118.7 .
C51 C50 C49 120.2(3) .
C51 C50 H50A 119.9 .
C49 C50 H50A 119.9 .
C52 C51 C50 119.1(2) .
C52 C51 H51A 120.4 .
C50 C51 H51A 120.4 .
C51 C52 C53 120.4(3) .
C51 C52 H52A 119.8 .
C53 C52 H52A 119.8 .
C52 C53 C48 123.2(2) .
C52 C53 H53A 118.4 .
C48 C53 H53A 118.4 .
C63A C61A C62 114.2(4) .
C63A C61A H61A 108.7 .
C62 C61A H61A 108.7 .
C63A C61A H61B 108.7 .
C62 C61A H61B 108.7 .
H61A C61A H61B 107.6 .
C63A C62 C61A 119.0(6) 2_755
C63A C62 H62A 107.6 2_755
C61A C62 H62A 107.6 .
C63A C62 H62B 107.6 2_755
C61A C62 H62B 107.6 .
H62A C62 H62B 107.0 .
C62 C63A C61A 113.9(6) 2_755
C62 C63A H63A 108.8 2_755
C61A C63A H63A 108.8 .
C62 C63A H63B 108.8 2_755
C61A C63A H63B 108.8 .
H63A C63A H63B 107.7 .
C48 B1 C36 108.59(16) .
C48 B1 C42 112.03(16) .
C36 B1 C42 108.86(14) .
C48 B1 C30 109.25(14) .
C36 B1 C30 109.67(15) .
C42 B1 C30 108.41(16) .
C9 N1 C10 111.55(13) .
C9 N1 C1 108.88(16) .
C10 N1 C1 108.71(15) .
C9 N1 Ni1 110.29(11) .
C10 N1 Ni1 106.65(11) .
C1 N1 Ni1 110.74(10) .
C4 N2 C3 111.00(17) .
C4 N2 Ni1 119.07(12) .
C3 N2 Ni1 113.08(12) .
C4 N2 H2 103.9 .
C3 N2 H2 103.9 .
Ni1 N2 H2 103.9 .
C6 N3 C7 113.03(15) .
C6 N3 Ni1 122.45(12) .
C7 N3 Ni1 110.06(11) .
C6 N3 H3 102.8 .
C7 N3 H3 102.8 .
Ni1 N3 H3 102.8 .
C15 N5 Ni1 164.65(16) .
C20 O20 Ni1 87.98(10) .
C20 O21 Ni1 90.44(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.0573(16) .
Ni1 N3 2.0914(15) .
Ni1 N1 2.1126(14) .
Ni1 O21 2.1310(14) .
Ni1 N5 2.1312(16) .
Ni1 O20 2.1781(12) .
Ni1 C20 2.4833(19) .
C1 N1 1.497(2) .
C1 C2 1.525(3) .
C1 H1B 0.9900 .
C1 H1A 0.9900 .
C2 C3 1.514(3) .
C2 H2B 0.9900 .
C2 H2A 0.9900 .
C3 N2 1.489(3) .
C3 H3B 0.9900 .
C3 H3A 0.9900 .
C4 N2 1.481(3) .
C4 C5 1.522(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.519(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 N3 1.471(3) .
C6 H6B 0.9900 .
C6 H6A 0.9900 .
C7 N3 1.489(2) .
C7 C8 1.527(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.526(3) .
C8 H8B 0.9900 .
C8 H8A 0.9900 .
C9 N1 1.483(2) .
C9 H9B 0.9900 .
C9 H9A 0.9900 .
C10 N1 1.491(2) .
C10 C11 1.526(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C11 1.517(4) 2_675
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C15 N5 1.136(2) .
C15 C16 1.451(3) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C20 O21 1.259(2) .
C20 O20 1.272(2) .
C20 C21 1.505(3) .
C21 H21C 0.9800 .
C21 H21B 0.9800 .
C21 H21A 0.9800 .
C30 C31 1.390(3) .
C30 C35 1.400(3) .
C30 B1 1.661(3) .
C31 C32 1.379(4) .
C31 H31A 0.9500 .
C32 C33 1.383(4) .
C32 H32A 0.9500 .
C33 C34 1.359(4) .
C33 H33A 0.9500 .
C34 C35 1.380(3) .
C34 H34A 0.9500 .
C35 H35A 0.9500 .
C36 C41 1.401(3) .
C36 C37 1.403(3) .
C36 B1 1.648(3) .
C37 C38 1.392(3) .
C37 H37A 0.9500 .
C38 C39 1.378(4) .
C38 H38A 0.9500 .
C39 C40 1.391(3) .
C39 H39A 0.9500 .
C40 C41 1.388(3) .
C40 H40A 0.9500 .
C41 H41A 0.9500 .
C42 C43 1.385(4) .
C42 C47 1.392(4) .
C42 B1 1.656(3) .
C43 C44 1.410(4) .
C43 H43 0.9500 .
C44 C45 1.373(6) .
C44 H44 0.9500 .
C45 C46 1.343(6) .
C45 H45 0.9500 .
C46 C47 1.389(4) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C53 1.400(3) .
C48 C49 1.404(3) .
C48 B1 1.642(3) .
C49 C50 1.400(4) .
C49 H49A 0.9500 .
C50 C51 1.379(5) .
C50 H50A 0.9500 .
C51 C52 1.361(4) .
C51 H51A 0.9500 .
C52 C53 1.397(3) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61A C63A 1.464(7) .
C61A C62 1.473(8) .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
C62 C63A 1.269(8) 2_755
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63A C62 1.270(8) 2_755
C63A H63A 0.9900 .
C63A H63B 0.9900 .
N2 H2 0.9300 .
N3 H3 0.9300 .
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_4
N1 C1 C2 C3 -68.9(3) .
C1 C2 C3 N2 68.6(3) .
N2 C4 C5 C6 75.9(2) .
C4 C5 C6 N3 -72.7(2) .
N3 C7 C8 C9 -27.8(3) .
C7 C8 C9 N1 -48.2(3) .
N1 C10 C11 C11 179.87(19) 2_675
N2 Ni1 C20 O21 177.63(9) .
N3 Ni1 C20 O21 -86.29(10) .
N1 Ni1 C20 O21 5.11(13) .
N5 Ni1 C20 O21 90.99(10) .
O20 Ni1 C20 O21 -178.43(16) .
N2 Ni1 C20 O20 -3.94(13) .
N3 Ni1 C20 O20 92.14(10) .
N1 Ni1 C20 O20 -176.46(9) .
O21 Ni1 C20 O20 178.43(16) .
N5 Ni1 C20 O20 -90.58(10) .
N2 Ni1 C20 C21 124(3) .
N3 Ni1 C20 C21 -140(4) .
N1 Ni1 C20 C21 -49(4) .
O21 Ni1 C20 C21 -54(3) .
N5 Ni1 C20 C21 37(4) .
O20 Ni1 C20 C21 128(4) .
C35 C30 C31 C32 2.2(4) .
B1 C30 C31 C32 -176.1(3) .
C30 C31 C32 C33 -1.0(6) .
C31 C32 C33 C34 -0.7(6) .
C32 C33 C34 C35 0.9(5) .
C33 C34 C35 C30 0.6(4) .
C31 C30 C35 C34 -2.1(3) .
B1 C30 C35 C34 176.2(2) .
C41 C36 C37 C38 -0.5(3) .
B1 C36 C37 C38 173.1(2) .
C36 C37 C38 C39 0.2(4) .
C37 C38 C39 C40 0.0(4) .
C38 C39 C40 C41 0.2(3) .
C39 C40 C41 C36 -0.6(3) .
C37 C36 C41 C40 0.7(3) .
B1 C36 C41 C40 -172.99(19) .
C47 C42 C43 C44 1.0(4) .
B1 C42 C43 C44 179.2(2) .
C42 C43 C44 C45 -0.4(5) .
C43 C44 C45 C46 0.7(5) .
C44 C45 C46 C47 -1.5(6) .
C45 C46 C47 C42 2.2(6) .
C43 C42 C47 C46 -1.8(5) .
B1 C42 C47 C46 179.8(3) .
C53 C48 C49 C50 -1.1(3) .
B1 C48 C49 C50 177.7(2) .
C48 C49 C50 C51 0.7(4) .
C49 C50 C51 C52 0.2(4) .
C50 C51 C52 C53 -0.7(4) .
C51 C52 C53 C48 0.3(3) .
C49 C48 C53 C52 0.6(3) .
B1 C48 C53 C52 -178.17(18) .
C63A C61A C62 C63A -40.9(12) 2_755
C62 C61A C63A C62 38.8(12) 2_755
C53 C48 B1 C36 -4.6(2) .
C49 C48 B1 C36 176.69(18) .
C53 C48 B1 C42 -124.88(19) .
C49 C48 B1 C42 56.4(2) .
C53 C48 B1 C30 114.97(19) .
C49 C48 B1 C30 -63.7(2) .
C41 C36 B1 C48 78.2(2) .
C37 C36 B1 C48 -95.0(2) .
C41 C36 B1 C42 -159.57(18) .
C37 C36 B1 C42 27.3(3) .
C41 C36 B1 C30 -41.1(2) .
C37 C36 B1 C30 145.73(18) .
C43 C42 B1 C48 -1.5(3) .
C47 C42 B1 C48 176.7(2) .
C43 C42 B1 C36 -121.6(2) .
C47 C42 B1 C36 56.6(3) .
C43 C42 B1 C30 119.1(2) .
C47 C42 B1 C30 -62.7(3) .
C31 C30 B1 C48 -167.6(2) .
C35 C30 B1 C48 14.3(3) .
C31 C30 B1 C36 -48.7(3) .
C35 C30 B1 C36 133.17(19) .
C31 C30 B1 C42 70.1(3) .
C35 C30 B1 C42 -108.1(2) .
C8 C9 N1 C10 -53.9(2) .
C8 C9 N1 C1 -173.82(16) .
C8 C9 N1 Ni1 64.48(17) .
C11 C10 N1 C9 -59.9(2) .
C11 C10 N1 C1 60.2(2) .
C11 C10 N1 Ni1 179.59(13) .
C2 C1 N1 C9 -65.7(2) .
C2 C1 N1 C10 172.60(17) .
C2 C1 N1 Ni1 55.7(2) .
N2 Ni1 N1 C9 79.38(12) .
N3 Ni1 N1 C9 -18.00(13) .
O21 Ni1 N1 C9 -103.74(12) .
N5 Ni1 N1 C9 171.62(12) .
O20 Ni1 N1 C9 -112.9(2) .
C20 Ni1 N1 C9 -106.40(13) .
N2 Ni1 N1 C10 -159.33(11) .
N3 Ni1 N1 C10 103.29(11) .
O21 Ni1 N1 C10 17.55(11) .
N5 Ni1 N1 C10 -67.09(11) .
O20 Ni1 N1 C10 8.4(2) .
C20 Ni1 N1 C10 14.89(14) .
N2 Ni1 N1 C1 -41.21(14) .
N3 Ni1 N1 C1 -138.60(14) .
O21 Ni1 N1 C1 135.66(13) .
N5 Ni1 N1 C1 51.03(14) .
O20 Ni1 N1 C1 126.49(19) .
C20 Ni1 N1 C1 133.01(13) .
C5 C4 N2 C3 -169.64(16) .
C5 C4 N2 Ni1 -35.7(2) .
C2 C3 N2 C4 79.0(2) .
C2 C3 N2 Ni1 -57.9(2) .
N3 Ni1 N2 C4 4.16(15) .
N1 Ni1 N2 C4 -90.12(15) .
O21 Ni1 N2 C4 98.9(2) .
N5 Ni1 N2 C4 177.72(14) .
O20 Ni1 N2 C4 93.32(14) .
C20 Ni1 N2 C4 95.36(15) .
N3 Ni1 N2 C3 137.20(13) .
N1 Ni1 N2 C3 42.92(13) .
O21 Ni1 N2 C3 -128.06(17) .
N5 Ni1 N2 C3 -49.24(13) .
O20 Ni1 N2 C3 -133.64(12) .
C20 Ni1 N2 C3 -131.60(12) .
C5 C6 N3 C7 169.18(17) .
C5 C6 N3 Ni1 33.8(2) .
C8 C7 N3 C6 -70.7(2) .
C8 C7 N3 Ni1 70.22(19) .
N2 Ni1 N3 C6 -3.79(15) .
N1 Ni1 N3 C6 93.43(15) .
O21 Ni1 N3 C6 -163.98(15) .
N5 Ni1 N3 C6 -147.8(3) .
O20 Ni1 N3 C6 -102.68(14) .
C20 Ni1 N3 C6 -133.47(15) .
N2 Ni1 N3 C7 -140.33(13) .
N1 Ni1 N3 C7 -43.11(14) .
O21 Ni1 N3 C7 59.49(13) .
N5 Ni1 N3 C7 75.7(3) .
O20 Ni1 N3 C7 120.78(13) .
C20 Ni1 N3 C7 90.00(13) .
C16 C15 N5 Ni1 -26(34) .
N2 Ni1 N5 C15 -149.7(6) .
N3 Ni1 N5 C15 -5.4(8) .
N1 Ni1 N5 C15 113.5(6) .
O21 Ni1 N5 C15 10.8(6) .
O20 Ni1 N5 C15 -50.8(6) .
C20 Ni1 N5 C15 -19.9(6) .
O21 C20 O20 Ni1 1.56(16) .
C21 C20 O20 Ni1 -178.01(16) .
N2 Ni1 O20 C20 176.94(10) .
N3 Ni1 O20 C20 -86.37(11) .
N1 Ni1 O20 C20 9.3(2) .
O21 Ni1 O20 C20 -0.91(9) .
N5 Ni1 O20 C20 85.83(11) .
O20 C20 O21 Ni1 -1.60(16) .
C21 C20 O21 Ni1 177.98(15) .
N2 Ni1 O21 C20 -5.4(2) .
N3 Ni1 O21 C20 91.42(11) .
N1 Ni1 O21 C20 -176.18(10) .
N5 Ni1 O21 C20 -85.51(11) .
O20 Ni1 O21 C20 0.92(9) .
