#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:06:30 +0300 (Sun, 05 May 2024) $
#$Revision: 291647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715599.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_7715599
loop_
_publ_author_name
'Mukhopadhyay, Narottam'
'Sengupta, Arunava'
'Lloret, Francesc'
'Mukherjee, Rabindranath'
_publ_section_title
;
 Phenoxazinyl Zn(II) diradical complex formed via redox-driven
 cyclization of a 2-aminophenol-based N₃O ligand. Isolation of
 the modified N₃ ligand radical and its Ni(II) complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6515
_journal_page_last               6519
_journal_paper_doi               10.1039/d4dt00374h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H54 N6 Ni O4'
_chemical_formula_sum            'C52 H54 N6 Ni O4'
_chemical_formula_weight         885.72
_chemical_name_systematic        '[Ni(L*)2]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.049(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.392(3)
_cell_length_b                   17.272(3)
_cell_length_c                   23.289(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.327
_cell_measurement_theta_min      2.566
_cell_volume                     9189(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.566
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.9269.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_preparation       'Layering of n-Hexane in DCM'
_exptl_crystal_recrystallization_method 'Layering of n-Hexane in DCM'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         9399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+12.8573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7230
_reflns_number_total             9399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00374h2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
'Adding full bibliography for 7715598--7715600.cif.'
_cod_database_code               7715599
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C27(H27), C4(H4), C8(H8), C16(H16), C40(H40), C14(H14), C1(H1),
 C3(H3), C35(H35), C9(H9), C34(H34), C28(H28), C36(H36), C42(H42), C10(H10),
 C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C46(H46A,
 H46B,H46C), C52(H52A,H52B,H52C), C26(H26A,H26B,H26C), C50(H50A,H50B,H50C),
 C47(H47A,H47B,H47C)
;
_olex2_date_sample_completion    2023-11-10
_olex2_date_sample_data_collection 2023-11-10
_olex2_date_sample_submission    2023-11-08
_olex2_exptl_crystal_mounting_method 'In oil'
_olex2_submission_original_sample_id 'Complex 2'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.34583(2) 0.58082(2) 0.31003(2) 0.01771(8) Uani 1 1 d . . . . .
O1 O 0.16773(6) 0.65845(9) 0.10236(7) 0.0235(3) Uani 1 1 d . . . . .
O3 O 0.39762(7) 0.85517(8) 0.36480(8) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.32135(7) 0.54686(9) 0.47147(7) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.40813(7) 0.45198(9) 0.20922(8) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.26423(7) 0.61626(10) 0.22683(8) 0.0181(4) Uani 1 1 d . . . . .
N5 N 0.34305(7) 0.60219(10) 0.39441(8) 0.0197(4) Uani 1 1 d . . . . .
N1 N 0.43323(8) 0.54001(10) 0.35932(9) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.35311(7) 0.53801(10) 0.23333(8) 0.0191(4) Uani 1 1 d . . . . .
N6 N 0.37337(7) 0.69767(10) 0.32805(8) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.30830(7) 0.47718(10) 0.32071(9) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.21766(9) 0.65821(12) 0.22210(10) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.16951(9) 0.67958(12) 0.16082(10) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.25956(9) 0.59258(12) 0.16828(10) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.30572(9) 0.54683(12) 0.16998(10) 0.0189(4) Uani 1 1 d . . . . .
C38 C 0.37328(9) 0.72654(12) 0.38276(10) 0.0207(5) Uani 1 1 d . . . . .
C15 C 0.17079(9) 0.71856(12) 0.27821(10) 0.0199(4) Uani 1 1 d . . . . .
C32 C 0.32374(9) 0.54659(13) 0.41957(10) 0.0213(5) Uani 1 1 d . . . . .
C11 C 0.21112(9) 0.61103(12) 0.10612(11) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.40007(9) 0.49389(12) 0.24704(10) 0.0196(4) Uani 1 1 d . . . . .
C5 C 0.44731(9) 0.50101(12) 0.31868(11) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.12206(9) 0.72136(12) 0.15559(11) 0.0210(5) Uani 1 1 d . . . . .
C37 C 0.38522(9) 0.80470(13) 0.40153(11) 0.0230(5) Uani 1 1 d . . . . .
C39 C 0.38610(9) 0.74923(12) 0.29175(10) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.53157(10) 0.52295(13) 0.44731(11) 0.0251(5) Uani 1 1 d . . . . .
H2 H 0.559715 0.531700 0.491388 0.030 Uiso 1 1 calc R U . . .
C27 C 0.28745(10) 0.41713(13) 0.27877(11) 0.0251(5) Uani 1 1 d . . . . .
H27 H 0.292763 0.416691 0.242195 0.030 Uiso 1 1 calc R U . . .
C33 C 0.35926(9) 0.67553(13) 0.42160(10) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.17184(10) 0.74111(13) 0.34272(11) 0.0245(5) Uani 1 1 d . . . . .
C4 C 0.50273(9) 0.47095(12) 0.34072(11) 0.0230(5) Uani 1 1 d . . . . .
H4 H 0.510949 0.443627 0.311936 0.028 Uiso 1 1 calc R U . . .
C8 C 0.29916(10) 0.51949(12) 0.11002(11) 0.0234(5) Uani 1 1 d . . . . .
H8 H 0.328385 0.489086 0.110341 0.028 Uiso 1 1 calc R U . . .
C16 C 0.12439(9) 0.73946(12) 0.21544(11) 0.0226(5) Uani 1 1 d . . . . .
H16 H 0.093321 0.767014 0.213556 0.027 Uiso 1 1 calc R U . . .
C44 C 0.39657(9) 0.82835(12) 0.30842(11) 0.0214(5) Uani 1 1 d . . . . .
C40 C 0.38805(9) 0.72307(12) 0.23579(10) 0.0206(5) Uani 1 1 d . . . . .
H40 H 0.381438 0.670963 0.224341 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21716(9) 0.67861(12) 0.28022(10) 0.0198(4) Uani 1 1 d . . . . .
H14 H 0.248821 0.664918 0.321144 0.024 Uiso 1 1 calc R U . . .
C1 C 0.47518(9) 0.55060(12) 0.42222(11) 0.0231(5) Uani 1 1 d . . . . .
H1 H 0.466110 0.577738 0.450396 0.028 Uiso 1 1 calc R U . . .
C31 C 0.30131(9) 0.47683(13) 0.37432(11) 0.0213(5) Uani 1 1 d . . . . .
C41 C 0.39955(9) 0.77295(12) 0.19741(11) 0.0217(5) Uani 1 1 d . . . . .
C3 C 0.54559(10) 0.48215(13) 0.40608(11) 0.0245(5) Uani 1 1 d . . . . .
H3 H 0.583137 0.462627 0.422019 0.029 Uiso 1 1 calc R U . . .
C23 C 0.07065(10) 0.74614(13) 0.08818(11) 0.0249(5) Uani 1 1 d . . . . .
C35 C 0.37345(10) 0.78286(14) 0.49492(11) 0.0283(5) Uani 1 1 d . . . . .
H35 H 0.374249 0.801442 0.532843 0.034 Uiso 1 1 calc R U . . .
C20 C 0.11019(10) 0.76091(15) 0.33019(12) 0.0314(6) Uani 1 1 d . . . . .
H20A H 0.095292 0.805078 0.301421 0.047 Uiso 1 1 calc R U . . .
H20B H 0.112230 0.772470 0.371615 0.047 Uiso 1 1 calc R U . . .
H20C H 0.084643 0.717524 0.309719 0.047 Uiso 1 1 calc R U . . .
C45 C 0.40005(11) 0.74358(13) 0.13541(11) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.24969(10) 0.53721(13) 0.05030(11) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.245978 0.517671 0.011161 0.031 Uiso 1 1 calc R U . . .
C34 C 0.36063(10) 0.70501(14) 0.47835(11) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.352983 0.672606 0.505003 0.031 Uiso 1 1 calc R U . . .
C43 C 0.40613(9) 0.88165(12) 0.26977(11) 0.0242(5) Uani 1 1 d . . . . .
C28 C 0.25849(10) 0.35605(13) 0.28751(12) 0.0280(5) Uani 1 1 d . . . . .
H28 H 0.243951 0.315733 0.256957 0.034 Uiso 1 1 calc R U . . .
C36 C 0.38507(10) 0.83361(14) 0.45674(11) 0.0272(5) Uani 1 1 d . . . . .
H36 H 0.392558 0.885679 0.468031 0.033 Uiso 1 1 calc R U . . .
C42 C 0.40760(10) 0.85155(13) 0.21505(11) 0.0255(5) Uani 1 1 d . . . . .
H42 H 0.414312 0.885621 0.188658 0.031 Uiso 1 1 calc R U . . .
C10 C 0.20524(10) 0.58370(13) 0.04743(11) 0.0260(5) Uani 1 1 d . . . . .
H10 H 0.172471 0.595949 0.006950 0.031 Uiso 1 1 calc R U . . .
C21 C 0.19635(10) 0.67455(14) 0.39327(11) 0.0306(5) Uani 1 1 d . . . . .
H21A H 0.171650 0.629899 0.375298 0.046 Uiso 1 1 calc R U . . .
H21B H 0.197514 0.690109 0.433489 0.046 Uiso 1 1 calc R U . . .
H21C H 0.235192 0.662066 0.402597 0.046 Uiso 1 1 calc R U . . .
C24 C 0.04085(10) 0.67499(14) 0.04411(12) 0.0310(5) Uani 1 1 d . . . . .
H24A H 0.008927 0.691653 0.002206 0.046 Uiso 1 1 calc R U . . .
H24B H 0.026291 0.641749 0.065644 0.046 Uiso 1 1 calc R U . . .
H24C H 0.068756 0.647218 0.037020 0.046 Uiso 1 1 calc R U . . .
C49 C 0.41482(10) 0.96858(13) 0.28698(13) 0.0293(5) Uani 1 1 d . . . . .
C25 C 0.09258(10) 0.80124(13) 0.05364(11) 0.0301(5) Uani 1 1 d . . . . .
H25A H 0.122162 0.775812 0.048041 0.045 Uiso 1 1 calc R U . . .
H25B H 0.108778 0.846834 0.080250 0.045 Uiso 1 1 calc R U . . .
H25C H 0.060508 0.815565 0.011009 0.045 Uiso 1 1 calc R U . . .
C22 C 0.21122(11) 0.81231(14) 0.37203(12) 0.0333(6) Uani 1 1 d . . . . .
H22A H 0.249636 0.800767 0.379487 0.050 Uiso 1 1 calc R U . . .
H22B H 0.213708 0.825891 0.413338 0.050 Uiso 1 1 calc R U . . .
H22C H 0.194981 0.854867 0.341621 0.050 Uiso 1 1 calc R U . . .
C48 C 0.43340(11) 0.79847(14) 0.11429(12) 0.0338(6) Uani 1 1 d . . . . .
H48A H 0.412903 0.846875 0.100140 0.051 Uiso 1 1 calc R U . . .
H48B H 0.436190 0.775717 0.078364 0.051 Uiso 1 1 calc R U . . .
H48C H 0.472004 0.807215 0.151139 0.051 Uiso 1 1 calc R U . . .
C29 C 0.25133(10) 0.35557(13) 0.34265(12) 0.0300(5) Uani 1 1 d . . . . .
H29 H 0.232089 0.314800 0.349742 0.036 Uiso 1 1 calc R U . . .
C30 C 0.27331(10) 0.41682(13) 0.38695(12) 0.0270(5) Uani 1 1 d . . . . .
H30 H 0.269361 0.417682 0.424449 0.032 Uiso 1 1 calc R U . . .
C51 C 0.36355(11) 1.00133(14) 0.29263(14) 0.0376(6) Uani 1 1 d . . . . .
H51A H 0.327807 0.994152 0.251333 0.056 Uiso 1 1 calc R U . . .
H51B H 0.369721 1.055575 0.302786 0.056 Uiso 1 1 calc R U . . .
H51C H 0.360988 0.974798 0.327308 0.056 Uiso 1 1 calc R U . . .
C46 C 0.33660(11) 0.73656(16) 0.07887(12) 0.0394(6) Uani 1 1 d . . . . .
H46A H 0.316038 0.700419 0.091147 0.059 Uiso 1 1 calc R U . . .
H46B H 0.336062 0.718603 0.039554 0.059 Uiso 1 1 calc R U . . .
H46C H 0.317931 0.786269 0.070453 0.059 Uiso 1 1 calc R U . . .
C52 C 0.47253(11) 0.98104(14) 0.35212(13) 0.0365(6) Uani 1 1 d . . . . .
H52A H 0.470871 0.954874 0.387504 0.055 Uiso 1 1 calc R U . . .
H52B H 0.478499 1.035417 0.361716 0.055 Uiso 1 1 calc R U . . .
H52C H 0.504345 0.960627 0.347893 0.055 Uiso 1 1 calc R U . . .
C26 C 0.02374(11) 0.78971(16) 0.09604(13) 0.0378(6) Uani 1 1 d . . . . .
H26A H -0.008144 0.803285 0.053054 0.057 Uiso 1 1 calc R U . . .
H26B H 0.040438 0.835908 0.121546 0.057 Uiso 1 1 calc R U . . .
H26C H 0.009613 0.757167 0.118429 0.057 Uiso 1 1 calc R U . . .
C50 C 0.41711(13) 1.01539(14) 0.23210(14) 0.0416(7) Uani 1 1 d . . . . .
H50A H 0.450128 0.998947 0.228434 0.062 Uiso 1 1 calc R U . . .
H50B H 0.420866 1.069471 0.242999 0.062 Uiso 1 1 calc R U . . .
H50C H 0.381781 1.006951 0.190632 0.062 Uiso 1 1 calc R U . . .
C47 C 0.42992(14) 0.66418(15) 0.14846(14) 0.0430(7) Uani 1 1 d . . . . .
H47A H 0.469109 0.667940 0.185321 0.064 Uiso 1 1 calc R U . . .
H47B H 0.431061 0.647711 0.109757 0.064 Uiso 1 1 calc R U . . .
H47C H 0.408282 0.627224 0.158483 0.064 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
N5 Ni1 N3 108.38(7) . . ?
N5 Ni1 N1 95.34(7) . . ?
N5 Ni1 N6 79.08(7) . . ?
N5 Ni1 N4 78.18(7) . . ?
N1 Ni1 N3 156.12(7) . . ?
N1 Ni1 N4 95.82(7) . . ?
N2 Ni1 N3 78.65(7) . . ?
N2 Ni1 N5 168.64(7) . . ?
N2 Ni1 N1 78.36(7) . . ?
N2 Ni1 N6 110.35(7) . . ?
N2 Ni1 N4 92.94(7) . . ?
N6 Ni1 N3 89.82(7) . . ?
N6 Ni1 N1 92.14(7) . . ?
N6 Ni1 N4 156.48(7) . . ?
N4 Ni1 N3 91.73(7) . . ?
C11 O1 C18 118.46(16) . . ?
C37 O3 C44 118.88(17) . . ?
C13 N3 Ni1 132.27(14) . . ?
C12 N3 Ni1 111.34(13) . . ?
C12 N3 C13 116.38(17) . . ?
C32 N5 Ni1 119.57(14) . . ?
C32 N5 C33 123.33(18) . . ?
C33 N5 Ni1 117.05(14) . . ?
C5 N1 Ni1 113.07(14) . . ?
C1 N1 Ni1 128.99(15) . . ?
C1 N1 C5 117.87(18) . . ?
C7 N2 Ni1 117.70(13) . . ?
C6 N2 Ni1 118.54(14) . . ?
C6 N2 C7 123.15(18) . . ?
C38 N6 Ni1 111.81(14) . . ?
C38 N6 C39 116.71(18) . . ?
C39 N6 Ni1 131.22(14) . . ?
C27 N4 Ni1 127.87(15) . . ?
C27 N4 C31 118.31(19) . . ?
C31 N4 Ni1 113.60(14) . . ?
N3 C13 C18 122.31(19) . . ?
N3 C13 C14 119.43(18) . . ?
C18 C13 C14 118.23(19) . . ?
O1 C18 C13 119.80(18) . . ?
O1 C18 C17 117.51(18) . . ?
C17 C18 C13 122.68(19) . . ?
N3 C12 C7 119.02(18) . . ?
N3 C12 C11 122.65(19) . . ?
C11 C12 C7 118.33(19) . . ?
N2 C7 C12 113.03(18) . . ?
N2 C7 C8 128.33(19) . . ?
C8 C7 C12 118.59(19) . . ?
N6 C38 C37 122.3(2) . . ?
N6 C38 C33 118.90(19) . . ?
C37 C38 C33 118.78(19) . . ?
C16 C15 C19 122.08(19) . . ?
C14 C15 C19 120.62(19) . . ?
C14 C15 C16 117.26(19) . . ?
O4 C32 N5 129.3(2) . . ?
O4 C32 C31 119.2(2) . . ?
N5 C32 C31 111.43(18) . . ?
O1 C11 C12 119.97(19) . . ?
O1 C11 C10 117.65(19) . . ?
C10 C11 C12 122.4(2) . . ?
O2 C6 N2 128.8(2) . . ?
O2 C6 C5 119.60(19) . . ?
N2 C6 C5 111.62(18) . . ?
N1 C5 C6 116.70(18) . . ?
N1 C5 C4 122.3(2) . . ?
C4 C5 C6 120.94(19) . . ?
C18 C17 C16 115.98(19) . . ?
C18 C17 C23 121.88(19) . . ?
C16 C17 C23 122.15(19) . . ?
O3 C37 C38 120.23(19) . . ?
O3 C37 C36 117.6(2) . . ?
C36 C37 C38 122.1(2) . . ?
N6 C39 C44 122.07(19) . . ?
N6 C39 C40 119.61(19) . . ?
C40 C39 C44 118.31(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.2(2) . . ?
N4 C27 H27 118.6 . . ?
N4 C27 C28 122.8(2) . . ?
C28 C27 H27 118.6 . . ?
N5 C33 C38 113.02(18) . . ?
N5 C33 C34 128.3(2) . . ?
C34 C33 C38 118.6(2) . . ?
C15 C19 C20 111.72(18) . . ?
C21 C19 C15 110.69(18) . . ?
C21 C19 C20 108.10(18) . . ?
C22 C19 C15 108.34(18) . . ?
C22 C19 C20 108.82(19) . . ?
C22 C19 C21 109.13(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C15 C16 H16 118.0 . . ?
C17 C16 C15 124.0(2) . . ?
C17 C16 H16 118.0 . . ?
O3 C44 C39 119.70(19) . . ?
O3 C44 C43 117.93(19) . . ?
C43 C44 C39 122.4(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.5(2) . . ?
C41 C40 H40 119.3 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.78(19) . . ?
C15 C14 H14 119.1 . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N4 C31 C32 116.96(19) . . ?
N4 C31 C30 122.2(2) . . ?
C30 C31 C32 120.8(2) . . ?
C40 C41 C45 120.71(19) . . ?
C40 C41 C42 117.7(2) . . ?
C42 C41 C45 121.54(19) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3 120.7 . . ?
C17 C23 C24 110.72(18) . . ?
C17 C23 C26 111.54(19) . . ?
C25 C23 C17 109.69(18) . . ?
C25 C23 C24 110.26(19) . . ?
C25 C23 C26 107.26(19) . . ?
C26 C23 C24 107.28(19) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C36 C35 C34 122.2(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C48 C45 C41 111.96(18) . . ?
C48 C45 C47 107.2(2) . . ?
C46 C45 C41 108.29(19) . . ?
C46 C45 C48 109.2(2) . . ?
C46 C45 C47 109.4(2) . . ?
C47 C45 C41 110.74(19) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.5(2) . . ?
C10 C9 H9 119.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(2) . . ?
C35 C34 H34 120.0 . . ?
C44 C43 C49 121.7(2) . . ?
C42 C43 C44 116.1(2) . . ?
C42 C43 C49 122.2(2) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C37 C36 C35 118.2(2) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C41 C42 H42 118.0 . . ?
C43 C42 C41 124.0(2) . . ?
C43 C42 H42 118.0 . . ?
C11 C10 C9 118.3(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C51 C49 C43 111.06(19) . . ?
C51 C49 C52 110.2(2) . . ?
C51 C49 C50 106.3(2) . . ?
C52 C49 C43 109.79(19) . . ?
C52 C49 C50 108.4(2) . . ?
C50 C49 C43 111.0(2) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.5 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.8(2) . . ?
C29 C30 H30 120.6 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
Ni1 N3 2.1421(17) . ?
Ni1 N5 2.0366(18) . ?
Ni1 N1 2.1173(18) . ?
Ni1 N2 2.0294(17) . ?
Ni1 N6 2.1148(18) . ?
Ni1 N4 2.1200(18) . ?
O1 C18 1.387(2) . ?
O1 C11 1.374(3) . ?
O3 C37 1.371(3) . ?
O3 C44 1.379(3) . ?
O4 C32 1.242(3) . ?
O2 C6 1.238(2) . ?
N3 C13 1.383(3) . ?
N3 C12 1.369(3) . ?
N5 C32 1.350(3) . ?
N5 C33 1.385(3) . ?
N1 C5 1.356(3) . ?
N1 C1 1.334(3) . ?
N2 C7 1.384(3) . ?
N2 C6 1.350(3) . ?
N6 C38 1.369(3) . ?
N6 C39 1.380(3) . ?
N4 C27 1.340(3) . ?
N4 C31 1.350(3) . ?
C13 C18 1.404(3) . ?
C13 C14 1.405(3) . ?
C18 C17 1.397(3) . ?
C12 C7 1.436(3) . ?
C12 C11 1.406(3) . ?
C7 C8 1.400(3) . ?
C38 C37 1.405(3) . ?
C38 C33 1.437(3) . ?
C15 C19 1.539(3) . ?
C15 C16 1.405(3) . ?
C15 C14 1.385(3) . ?
C32 C31 1.513(3) . ?
C11 C10 1.380(3) . ?
C6 C5 1.507(3) . ?
C5 C4 1.386(3) . ?
C17 C16 1.400(3) . ?
C17 C23 1.535(3) . ?
C37 C36 1.381(3) . ?
C39 C44 1.410(3) . ?
C39 C40 1.404(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.383(3) . ?
C2 C3 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(3) . ?
C33 C34 1.400(3) . ?
C19 C20 1.541(3) . ?
C19 C21 1.537(3) . ?
C19 C22 1.532(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C16 H16 0.9300 . ?
C44 C43 1.396(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(3) . ?
C14 H14 0.9300 . ?
C1 H1 0.9300 . ?
C31 C30 1.387(3) . ?
C41 C45 1.537(3) . ?
C41 C42 1.403(3) . ?
C3 H3 0.9300 . ?
C23 C24 1.541(3) . ?
C23 C25 1.534(3) . ?
C23 C26 1.536(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.393(3) . ?
C35 C36 1.388(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C45 C48 1.533(3) . ?
C45 C46 1.531(3) . ?
C45 C47 1.534(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(3) . ?
C34 H34 0.9300 . ?
C43 C42 1.394(3) . ?
C43 C49 1.541(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(3) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C49 C51 1.532(3) . ?
C49 C52 1.534(3) . ?
C49 C50 1.539(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
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
Ni1 N3 C13 C18 175.29(15) . . . . ?
Ni1 N3 C13 C14 -6.6(3) . . . . ?
Ni1 N3 C12 C7 2.7(2) . . . . ?
Ni1 N3 C12 C11 -177.49(16) . . . . ?
Ni1 N5 C32 O4 176.21(17) . . . . ?
Ni1 N5 C32 C31 -5.4(2) . . . . ?
Ni1 N5 C33 C38 2.6(2) . . . . ?
Ni1 N5 C33 C34 179.31(18) . . . . ?
Ni1 N1 C5 C6 0.5(2) . . . . ?
Ni1 N1 C5 C4 178.58(16) . . . . ?
Ni1 N1 C1 C2 -177.28(16) . . . . ?
Ni1 N2 C7 C12 5.5(2) . . . . ?
Ni1 N2 C7 C8 -176.83(17) . . . . ?
Ni1 N2 C6 O2 166.45(18) . . . . ?
Ni1 N2 C6 C5 -14.7(2) . . . . ?
Ni1 N6 C38 C37 -174.61(16) . . . . ?
Ni1 N6 C38 C33 4.0(2) . . . . ?
Ni1 N6 C39 C44 171.54(15) . . . . ?
Ni1 N6 C39 C40 -7.6(3) . . . . ?
Ni1 N4 C27 C28 -173.11(16) . . . . ?
Ni1 N4 C31 C32 -3.2(2) . . . . ?
Ni1 N4 C31 C30 174.82(16) . . . . ?
O1 C18 C17 C16 177.93(18) . . . . ?
O1 C18 C17 C23 -2.3(3) . . . . ?
O1 C11 C10 C9 178.29(19) . . . . ?
O3 C37 C36 C35 -179.05(19) . . . . ?
O3 C44 C43 C42 176.93(19) . . . . ?
O3 C44 C43 C49 -2.8(3) . . . . ?
O4 C32 C31 N4 -175.86(19) . . . . ?
O4 C32 C31 C30 6.1(3) . . . . ?
O2 C6 C5 N1 -172.19(19) . . . . ?
O2 C6 C5 C4 9.7(3) . . . . ?
N3 C13 C18 O1 0.0(3) . . . . ?
N3 C13 C18 C17 179.42(19) . . . . ?
N3 C13 C14 C15 -178.03(19) . . . . ?
N3 C12 C7 N2 -5.4(3) . . . . ?
N3 C12 C7 C8 176.71(19) . . . . ?
N3 C12 C11 O1 4.0(3) . . . . ?
N3 C12 C11 C10 -176.6(2) . . . . ?
N5 C32 C31 N4 5.5(3) . . . . ?
N5 C32 C31 C30 -172.53(19) . . . . ?
N5 C33 C34 C35 -174.4(2) . . . . ?
N1 C5 C4 C3 -1.2(3) . . . . ?
N2 C7 C8 C9 -176.5(2) . . . . ?
N2 C6 C5 N1 8.8(3) . . . . ?
N2 C6 C5 C4 -169.25(19) . . . . ?
N6 C38 C37 O3 -0.1(3) . . . . ?
N6 C38 C37 C36 180.0(2) . . . . ?
N6 C38 C33 N5 -4.4(3) . . . . ?
N6 C38 C33 C34 178.49(19) . . . . ?
N6 C39 C44 O3 3.8(3) . . . . ?
N6 C39 C44 C43 -176.2(2) . . . . ?
N6 C39 C40 C41 178.79(19) . . . . ?
N4 C27 C28 C29 -1.2(3) . . . . ?
N4 C31 C30 C29 -0.6(3) . . . . ?
C13 N3 C12 C7 -178.18(18) . . . . ?
C13 N3 C12 C11 1.6(3) . . . . ?
C13 C18 C17 C16 -1.5(3) . . . . ?
C13 C18 C17 C23 178.2(2) . . . . ?
C18 O1 C11 C12 -7.6(3) . . . . ?
C18 O1 C11 C10 173.01(19) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C18 C17 C23 C24 59.4(3) . . . . ?
C18 C17 C23 C25 -62.5(3) . . . . ?
C18 C17 C23 C26 178.8(2) . . . . ?
C12 N3 C13 C18 -3.6(3) . . . . ?
C12 N3 C13 C14 174.52(18) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
C7 N2 C6 O2 -4.4(3) . . . . ?
C7 N2 C6 C5 174.52(18) . . . . ?
C7 C12 C11 O1 -176.20(18) . . . . ?
C7 C12 C11 C10 3.2(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C38 N6 C39 C44 -2.1(3) . . . . ?
C38 N6 C39 C40 178.76(19) . . . . ?
C38 C37 C36 C35 0.9(3) . . . . ?
C38 C33 C34 C35 2.1(3) . . . . ?
C32 N5 C33 C38 -174.78(18) . . . . ?
C32 N5 C33 C34 1.9(3) . . . . ?
C32 C31 C30 C29 177.4(2) . . . . ?
C11 O1 C18 C13 5.6(3) . . . . ?
C11 O1 C18 C17 -173.80(18) . . . . ?
C11 C12 C7 N2 174.83(18) . . . . ?
C11 C12 C7 C8 -3.1(3) . . . . ?
C6 N2 C7 C12 176.38(18) . . . . ?
C6 N2 C7 C8 -6.0(3) . . . . ?
C6 C5 C4 C3 176.77(19) . . . . ?
C5 N1 C1 C2 -0.7(3) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
C37 O3 C44 C39 -3.5(3) . . . . ?
C37 O3 C44 C43 176.53(19) . . . . ?
C37 C38 C33 N5 174.24(18) . . . . ?
C37 C38 C33 C34 -2.8(3) . . . . ?
C39 N6 C38 C37 0.3(3) . . . . ?
C39 N6 C38 C33 178.90(18) . . . . ?
C39 C44 C43 C42 -3.0(3) . . . . ?
C39 C44 C43 C49 177.3(2) . . . . ?
C39 C40 C41 C45 -178.5(2) . . . . ?
C39 C40 C41 C42 -1.8(3) . . . . ?
C27 N4 C31 C32 -178.23(18) . . . . ?
C27 N4 C31 C30 -0.2(3) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C33 N5 C32 O4 -6.5(3) . . . . ?
C33 N5 C32 C31 171.95(17) . . . . ?
C33 C38 C37 O3 -178.73(18) . . . . ?
C33 C38 C37 C36 1.3(3) . . . . ?
C19 C15 C16 C17 178.9(2) . . . . ?
C19 C15 C14 C13 -179.15(19) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C16 C15 C19 C20 20.3(3) . . . . ?
C16 C15 C19 C21 140.8(2) . . . . ?
C16 C15 C19 C22 -99.6(2) . . . . ?
C16 C15 C14 C13 -1.2(3) . . . . ?
C16 C17 C23 C24 -120.9(2) . . . . ?
C16 C17 C23 C25 117.2(2) . . . . ?
C16 C17 C23 C26 -1.5(3) . . . . ?
C44 O3 C37 C38 1.7(3) . . . . ?
C44 O3 C37 C36 -178.32(19) . . . . ?
C44 C39 C40 C41 -0.3(3) . . . . ?
C44 C43 C42 C41 0.7(3) . . . . ?
C44 C43 C49 C51 -55.1(3) . . . . ?
C44 C43 C49 C52 67.0(3) . . . . ?
C44 C43 C49 C50 -173.2(2) . . . . ?
C40 C39 C44 O3 -177.04(18) . . . . ?
C40 C39 C44 C43 2.9(3) . . . . ?
C40 C41 C45 C48 -160.3(2) . . . . ?
C40 C41 C45 C46 79.2(3) . . . . ?
C40 C41 C45 C47 -40.7(3) . . . . ?
C40 C41 C42 C43 1.7(3) . . . . ?
C14 C13 C18 O1 -178.13(18) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
C14 C15 C19 C20 -161.9(2) . . . . ?
C14 C15 C19 C21 -41.4(3) . . . . ?
C14 C15 C19 C22 78.3(2) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C1 N1 C5 C6 -176.60(18) . . . . ?
C1 N1 C5 C4 1.4(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C31 N4 C27 C28 1.1(3) . . . . ?
C3 C2 C1 N1 -0.3(3) . . . . ?
C23 C17 C16 C15 -179.4(2) . . . . ?
C45 C41 C42 C43 178.4(2) . . . . ?
C34 C35 C36 C37 -1.7(3) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C36 C35 C34 C33 0.1(3) . . . . ?
C42 C41 C45 C48 23.1(3) . . . . ?
C42 C41 C45 C46 -97.4(2) . . . . ?
C42 C41 C45 C47 142.7(2) . . . . ?
C42 C43 C49 C51 125.1(2) . . . . ?
C42 C43 C49 C52 -112.7(2) . . . . ?
C42 C43 C49 C50 7.1(3) . . . . ?
C49 C43 C42 C41 -179.6(2) . . . . ?
