#------------------------------------------------------------------------------
#$Date: 2024-10-06 08:40:38 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133679.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_7133679
loop_
_publ_author_name
'Cho, Hsien-Liang'
'Gullett, Kelly L.'
'Fout, Alison R.'
_publ_section_title
;
 Synthesis and characterization of tetrapodal nickel complexes with
 adaptable ligand binding geometries.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10564
_journal_page_last               10567
_journal_paper_doi               10.1039/d4cc03186e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C41 H47 N7 Ni O, 3(C H2 Cl2)'
_chemical_formula_sum            'C44 H53 Cl6 N7 Ni O'
_chemical_formula_weight         967.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-27 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.462(2)
_cell_angle_beta                 93.570(2)
_cell_angle_gamma                100.750(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6855(4)
_cell_length_b                   13.1657(4)
_cell_length_c                   13.8011(5)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.683
_cell_measurement_theta_min      3.209
_cell_volume                     2259.67(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58726
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.21
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1136 before and 0.0943 after correction. The Ratio of minimum to maximum transmission is 0.8434. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0691
_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)+(0.0989P)²+6.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                6040
_reflns_number_total             8018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4cc03186e2.cif
_cod_data_source_block           2_data
_cod_depositor_comments
'Adding full bibliography for 7133679--7133683.cif.'
_cod_database_code               7133679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Cl5-C44 \\sim Cl5A-C44A
 with sigma of 0.02
 Cl6-C44 \\sim Cl6A-C44A
 with sigma of 0.02
 Cl5-Cl6 \\sim Cl5A-Cl6A
 with sigma of 0.04
3. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
4.a Rotating group:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C25(H25), C36(H36)
4.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C43(H43A,H43B), C42(H42A,H42B), C44(H44A,H44B), C44A(H44C,H44D)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C32(H32), C33(H33), C35(H35)
4.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.49430(5) 0.66466(5) 0.74706(5) 0.0247(2) Uani 1 1 d . . .
Cl3 Cl 0.06099(14) 0.5235(2) 0.62824(16) 0.0914(7) Uani 1 1 d . . .
Cl4 Cl 0.10732(14) 0.45407(19) 0.82200(14) 0.0861(6) Uani 1 1 d . . .
O1 O 0.3480(2) 0.7127(2) 0.7472(2) 0.0269(6) Uani 1 1 d . . .
H1A H 0.3450 0.7471 0.8007 0.040 Uiso 1 1 d R . .
H1B H 0.3441 0.7574 0.7015 0.040 Uiso 1 1 d R . .
N1 N 0.6306(3) 0.5939(3) 0.7467(3) 0.0284(7) Uani 1 1 d . . .
N2 N 0.4269(3) 0.5518(3) 0.6399(3) 0.0261(7) Uani 1 1 d . . .
N3 N 0.4382(3) 0.5424(3) 0.8434(3) 0.0265(7) Uani 1 1 d . . .
N4 N 0.5727(3) 0.7739(3) 0.8528(3) 0.0281(7) Uani 1 1 d . . .
N5 N 0.5628(3) 0.7755(3) 0.6496(2) 0.0259(7) Uani 1 1 d . . .
N6 N 0.3571(3) 0.8032(3) 0.9260(3) 0.0319(8) Uani 1 1 d . . .
N7 N 0.3427(3) 0.8180(3) 0.5769(3) 0.0298(8) Uani 1 1 d . . .
C1 C 0.3633(3) 0.5778(3) 0.5670(3) 0.0299(9) Uani 1 1 d . . .
H1 H 0.3553 0.6480 0.5626 0.036 Uiso 1 1 calc R . .
C2 C 0.3089(4) 0.5076(4) 0.4978(3) 0.0373(10) Uani 1 1 d . . .
H2 H 0.2621 0.5286 0.4486 0.045 Uiso 1 1 calc R . .
C3 C 0.3236(4) 0.4070(4) 0.5015(3) 0.0393(11) Uani 1 1 d . . .
H3 H 0.2878 0.3572 0.4546 0.047 Uiso 1 1 calc R . .
C4 C 0.3913(4) 0.3798(3) 0.5745(3) 0.0367(10) Uani 1 1 d . . .
H4 H 0.4045 0.3111 0.5767 0.044 Uiso 1 1 calc R . .
C5 C 0.4405(4) 0.4521(3) 0.6452(3) 0.0309(9) Uani 1 1 d . . .
C6 C 0.5068(4) 0.4235(3) 0.7345(3) 0.0312(9) Uani 1 1 d . . .
C7 C 0.5144(4) 0.3079(3) 0.7273(4) 0.0391(11) Uani 1 1 d . . .
H7A H 0.5571 0.2897 0.7840 0.059 Uiso 1 1 calc R . .
H7B H 0.5490 0.2950 0.6681 0.059 Uiso 1 1 calc R . .
H7C H 0.4420 0.2655 0.7254 0.059 Uiso 1 1 calc R . .
C8 C 0.3885(3) 0.5620(3) 0.9225(3) 0.0301(9) Uani 1 1 d . . .
H8 H 0.3825 0.6315 0.9358 0.036 Uiso 1 1 calc R . .
C9 C 0.3459(4) 0.4877(4) 0.9854(3) 0.0336(10) Uani 1 1 d . . .
H9 H 0.3110 0.5054 1.0404 0.040 Uiso 1 1 calc R . .
C10 C 0.3551(4) 0.3858(4) 0.9668(3) 0.0364(10) Uani 1 1 d . . .
H10 H 0.3264 0.3322 1.0086 0.044 Uiso 1 1 calc R . .
C11 C 0.4065(4) 0.3645(3) 0.8864(3) 0.0341(10) Uani 1 1 d . . .
H11 H 0.4137 0.2954 0.8723 0.041 Uiso 1 1 calc R . .
C12 C 0.4482(3) 0.4438(3) 0.8255(3) 0.0295(9) Uani 1 1 d . . .
C13 C 0.6215(4) 0.4897(3) 0.7445(3) 0.0298(9) Uani 1 1 d . . .
C14 C 0.7117(4) 0.4440(4) 0.7520(3) 0.0356(10) Uani 1 1 d . . .
H14 H 0.7038 0.3708 0.7514 0.043 Uiso 1 1 calc R . .
C15 C 0.8120(4) 0.5048(4) 0.7602(4) 0.0372(10) Uani 1 1 d . . .
H15 H 0.8743 0.4743 0.7653 0.045 Uiso 1 1 calc R . .
C16 C 0.8215(4) 0.6116(4) 0.7608(3) 0.0368(10) Uani 1 1 d . . .
H16 H 0.8904 0.6552 0.7663 0.044 Uiso 1 1 calc R . .
C17 C 0.7294(4) 0.6537(3) 0.7534(3) 0.0309(9) Uani 1 1 d . . .
C18 C 0.7322(3) 0.7700(3) 0.7529(3) 0.0299(9) Uani 1 1 d . . .
C19 C 0.8488(4) 0.8295(4) 0.7546(4) 0.0378(10) Uani 1 1 d . . .
H19A H 0.8884 0.8137 0.8141 0.057 Uiso 1 1 calc R . .
H19B H 0.8491 0.9039 0.7529 0.057 Uiso 1 1 calc R . .
H19C H 0.8833 0.8087 0.6980 0.057 Uiso 1 1 calc R . .
C20 C 0.6798(3) 0.8021(3) 0.8437(3) 0.0288(9) Uani 1 1 d . . .
C21 C 0.7301(4) 0.8674(3) 0.9202(3) 0.0344(10) Uani 1 1 d . . .
H21 H 0.8045 0.8958 0.9305 0.041 Uiso 1 1 calc R . .
C22 C 0.6483(4) 0.8819(3) 0.9781(3) 0.0348(10) Uani 1 1 d . . .
H22 H 0.6563 0.9230 1.0359 0.042 Uiso 1 1 calc R . .
C23 C 0.5521(4) 0.8252(3) 0.9358(3) 0.0294(9) Uani 1 1 d . . .
C24 C 0.4494(4) 0.8347(3) 0.9688(3) 0.0320(9) Uani 1 1 d . . .
H24 H 0.4503 0.8687 1.0299 0.038 Uiso 1 1 calc R . .
C25 C 0.2627(4) 0.8188(4) 0.9757(3) 0.0368(10) Uani 1 1 d . . .
H25 H 0.2857 0.8698 1.0305 0.044 Uiso 1 1 calc R . .
C26 C 0.1842(4) 0.8595(4) 0.9049(4) 0.0404(11) Uani 1 1 d . . .
H26A H 0.2184 0.9280 0.8816 0.048 Uiso 1 1 calc R . .
H26B H 0.1658 0.8118 0.8480 0.048 Uiso 1 1 calc R . .
C27 C 0.0824(5) 0.8692(5) 0.9540(5) 0.0531(14) Uani 1 1 d . . .
H27A H 0.0325 0.8964 0.9073 0.064 Uiso 1 1 calc R . .
H27B H 0.1007 0.9188 1.0095 0.064 Uiso 1 1 calc R . .
C28 C 0.0272(5) 0.7646(5) 0.9900(5) 0.0600(15) Uani 1 1 d . . .
H28A H -0.0383 0.7725 1.0225 0.072 Uiso 1 1 calc R . .
H28B H 0.0055 0.7157 0.9343 0.072 Uiso 1 1 calc R . .
C29 C 0.1041(5) 0.7221(6) 1.0612(5) 0.0616(16) Uani 1 1 d . . .
H29A H 0.1194 0.7673 1.1200 0.074 Uiso 1 1 calc R . .
H29B H 0.0699 0.6522 1.0812 0.074 Uiso 1 1 calc R . .
C30 C 0.2089(4) 0.7161(5) 1.0156(4) 0.0501(13) Uani 1 1 d . . .
H30A H 0.1943 0.6636 0.9623 0.060 Uiso 1 1 calc R . .
H30B H 0.2589 0.6931 1.0650 0.060 Uiso 1 1 calc R . .
C31 C 0.6715(3) 0.8002(3) 0.6611(3) 0.0277(9) Uani 1 1 d . . .
C32 C 0.7146(4) 0.8614(3) 0.5858(3) 0.0308(9) Uani 1 1 d . . .
H32 H 0.7884 0.8878 0.5778 0.037 Uiso 1 1 calc R . .
C33 C 0.6277(4) 0.8761(3) 0.5247(3) 0.0315(9) Uani 1 1 d . . .
H33 H 0.6305 0.9134 0.4660 0.038 Uiso 1 1 calc R . .
C34 C 0.5352(4) 0.8254(3) 0.5664(3) 0.0273(9) Uani 1 1 d . . .
C35 C 0.4304(4) 0.8429(3) 0.5336(3) 0.0305(9) Uani 1 1 d . . .
H35 H 0.4254 0.8766 0.4734 0.037 Uiso 1 1 calc R . .
C36 C 0.2454(4) 0.8451(3) 0.5298(3) 0.0335(10) Uani 1 1 d . . .
H36 H 0.2668 0.9031 0.4845 0.040 Uiso 1 1 calc R . .
C37 C 0.1779(4) 0.8812(4) 0.6070(4) 0.0391(11) Uani 1 1 d . . .
H37A H 0.1615 0.8263 0.6555 0.047 Uiso 1 1 calc R . .
H37B H 0.2198 0.9436 0.6412 0.047 Uiso 1 1 calc R . .
C38 C 0.0735(4) 0.9056(4) 0.5619(4) 0.0446(12) Uani 1 1 d . . .
H38A H 0.0301 0.9251 0.6138 0.054 Uiso 1 1 calc R . .
H38B H 0.0898 0.9654 0.5186 0.054 Uiso 1 1 calc R . .
C39 C 0.0091(4) 0.8142(5) 0.5043(5) 0.0549(14) Uani 1 1 d . . .
H39A H -0.0566 0.8336 0.4732 0.066 Uiso 1 1 calc R . .
H39B H -0.0134 0.7565 0.5486 0.066 Uiso 1 1 calc R . .
C40 C 0.0756(5) 0.7788(5) 0.4264(5) 0.0568(15) Uani 1 1 d . . .
H40A H 0.0922 0.8342 0.3785 0.068 Uiso 1 1 calc R . .
H40B H 0.0334 0.7168 0.3917 0.068 Uiso 1 1 calc R . .
C41 C 0.1806(4) 0.7534(4) 0.4719(4) 0.0427(11) Uani 1 1 d . . .
H41A H 0.1639 0.6937 0.5152 0.051 Uiso 1 1 calc R . .
H41B H 0.2239 0.7337 0.4201 0.051 Uiso 1 1 calc R . .
C43 C 0.1616(5) 0.4991(5) 0.7135(5) 0.0592(16) Uani 1 1 d . . .
H43A H 0.1991 0.4469 0.6862 0.071 Uiso 1 1 calc R . .
H43B H 0.2151 0.5634 0.7268 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.68825(11) 1.11774(10) 0.74593(10) 0.0472(3) Uani 1 1 d . . .
Cl2 Cl 0.45615(11) 1.04196(9) 0.75550(10) 0.0492(3) Uani 1 1 d . . .
Cl5 Cl 0.2167(11) 0.1720(19) 0.7012(11) 0.121(5) Uani 0.42(4) 1 d PD A 1
Cl5A Cl 0.2146(6) 0.2031(14) 0.6992(4) 0.093(3) Uani 0.58(4) 1 d PD A 2
Cl6 Cl 0.0326(4) 0.0846(4) 0.7946(3) 0.048(4) Uani 0.42(4) 1 d PD A 1
Cl6A Cl 0.0393(11) 0.0866(9) 0.7996(10) 0.169(9) Uani 0.58(4) 1 d PD A 2
C42 C 0.5857(5) 1.0078(4) 0.7544(4) 0.0445(12) Uani 1 1 d . . .
H42A H 0.5997 0.9708 0.8146 0.08(2) Uiso 1 1 calc R . .
H42B H 0.5867 0.9604 0.6986 0.062(18) Uiso 1 1 calc R . .
C44 C 0.1469(17) 0.1743(17) 0.8052(10) 0.063(8) Uani 0.42(4) 1 d PD A 1
H44A H 0.1922 0.1597 0.8626 0.02(3) Uiso 0.42(4) 1 calc PR A 1
H44B H 0.1293 0.2437 0.8146 0.04(4) Uiso 0.42(4) 1 calc PR A 1
C44A C 0.160(2) 0.168(3) 0.8084(17) 0.158(17) Uani 0.58(4) 1 d PD A 2
H44C H 0.2112 0.1355 0.8482 0.4(3) Uiso 0.58(4) 1 calc PR A 2
H44D H 0.1514 0.2320 0.8434 0.4(3) Uiso 0.58(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Ni1 N1 171.79(13) . . ?
O1 Ni1 N2 89.10(12) . . ?
O1 Ni1 N3 90.27(12) . . ?
O1 Ni1 N4 95.15(13) . . ?
O1 Ni1 N5 95.77(12) . . ?
N1 Ni1 N2 84.97(14) . . ?
N1 Ni1 N3 83.34(13) . . ?
N2 Ni1 N3 82.60(13) . . ?
N4 Ni1 N1 90.84(14) . . ?
N4 Ni1 N2 175.73(14) . . ?
N4 Ni1 N3 97.73(13) . . ?
N5 Ni1 N1 90.47(14) . . ?
N5 Ni1 N2 95.70(13) . . ?
N5 Ni1 N3 173.70(14) . . ?
N5 Ni1 N4 83.52(13) . . ?
Ni1 O1 H1A 109.5 . . ?
Ni1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.5 . . ?
C13 N1 Ni1 121.7(3) . . ?
C17 N1 Ni1 119.2(3) . . ?
C17 N1 C13 119.0(4) . . ?
C1 N2 Ni1 118.9(3) . . ?
C1 N2 C5 118.5(4) . . ?
C5 N2 Ni1 122.5(3) . . ?
C8 N3 Ni1 120.2(3) . . ?
C8 N3 C12 118.0(4) . . ?
C12 N3 Ni1 121.8(3) . . ?
C20 N4 Ni1 113.8(3) . . ?
C20 N4 C23 105.5(4) . . ?
C23 N4 Ni1 140.6(3) . . ?
C31 N5 Ni1 113.6(3) . . ?
C31 N5 C34 105.3(3) . . ?
C34 N5 Ni1 140.4(3) . . ?
C24 N6 C25 118.0(4) . . ?
C35 N7 C36 117.4(4) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C4 120.3(4) . . ?
N2 C5 C6 116.8(4) . . ?
C4 C5 C6 122.8(4) . . ?
C5 C6 C7 109.4(4) . . ?
C5 C6 C12 107.7(3) . . ?
C5 C6 C13 112.3(3) . . ?
C7 C6 C13 109.3(4) . . ?
C12 C6 C7 110.0(4) . . ?
C12 C6 C13 108.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 118.0 . . ?
N3 C8 C9 123.9(4) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
N3 C12 C6 117.0(4) . . ?
N3 C12 C11 121.0(4) . . ?
C11 C12 C6 122.0(4) . . ?
N1 C13 C6 117.6(4) . . ?
N1 C13 C14 121.2(4) . . ?
C14 C13 C6 121.2(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
N1 C17 C16 121.7(4) . . ?
N1 C17 C18 115.5(4) . . ?
C16 C17 C18 122.7(4) . . ?
C17 C18 C19 110.5(4) . . ?
C17 C18 C20 109.4(3) . . ?
C17 C18 C31 110.7(4) . . ?
C19 C18 C20 108.8(4) . . ?
C31 C18 C19 108.0(4) . . ?
C31 C18 C20 109.4(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 121.0(4) . . ?
N4 C20 C21 111.8(4) . . ?
C21 C20 C18 127.0(4) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 C20 105.5(4) . . ?
C22 C21 H21 127.2 . . ?
C21 C22 H22 126.2 . . ?
C21 C22 C23 107.6(4) . . ?
C23 C22 H22 126.2 . . ?
N4 C23 C22 109.5(4) . . ?
N4 C23 C24 127.6(4) . . ?
C22 C23 C24 122.3(4) . . ?
N6 C24 C23 127.8(4) . . ?
N6 C24 H24 116.1 . . ?
C23 C24 H24 116.1 . . ?
N6 C25 H25 109.4 . . ?
N6 C25 C26 109.9(4) . . ?
N6 C25 C30 108.9(4) . . ?
C26 C25 H25 109.4 . . ?
C30 C25 H25 109.4 . . ?
C30 C25 C26 109.9(4) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.4(4) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.9(5) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 109.6(5) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.0(5) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 C25 113.0(5) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N5 C31 C18 120.9(4) . . ?
N5 C31 C32 111.5(4) . . ?
C32 C31 C18 127.3(4) . . ?
C31 C32 H32 126.9 . . ?
C33 C32 C31 106.2(4) . . ?
C33 C32 H32 126.9 . . ?
C32 C33 H33 126.6 . . ?
C32 C33 C34 106.7(4) . . ?
C34 C33 H33 126.6 . . ?
N5 C34 C33 110.2(4) . . ?
N5 C34 C35 127.5(4) . . ?
C33 C34 C35 121.2(4) . . ?
N7 C35 C34 127.2(4) . . ?
N7 C35 H35 116.4 . . ?
C34 C35 H35 116.4 . . ?
N7 C36 H36 108.8 . . ?
N7 C36 C37 109.4(4) . . ?
N7 C36 C41 110.6(4) . . ?
C37 C36 H36 108.8 . . ?
C41 C36 H36 108.8 . . ?
C41 C36 C37 110.5(4) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.3(4) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.4(4) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.7(5) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.7(5) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C36 C41 C40 111.2(4) . . ?
C36 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
Cl3 C43 H43A 109.4 . . ?
Cl3 C43 H43B 109.4 . . ?
Cl4 C43 Cl3 111.3(3) . . ?
Cl4 C43 H43A 109.4 . . ?
Cl4 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
Cl1 C42 Cl2 111.8(3) . . ?
Cl1 C42 H42A 109.3 . . ?
Cl1 C42 H42B 109.3 . . ?
Cl2 C42 H42A 109.3 . . ?
Cl2 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
Cl5 C44 H44A 109.7 . . ?
Cl5 C44 H44B 109.7 . . ?
Cl6 C44 Cl5 109.6(9) . . ?
Cl6 C44 H44A 109.7 . . ?
Cl6 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
Cl5A C44A H44C 108.4 . . ?
Cl5A C44A H44D 108.4 . . ?
Cl6A C44A Cl5A 115.3(14) . . ?
Cl6A C44A H44C 108.4 . . ?
Cl6A C44A H44D 108.4 . . ?
H44C C44A H44D 107.5 . . ?
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 O1 2.070(3) . ?
Ni1 N1 2.111(4) . ?
Ni1 N2 2.112(4) . ?
Ni1 N3 2.142(3) . ?
Ni1 N4 2.107(4) . ?
Ni1 N5 2.098(3) . ?
Cl3 C43 1.758(6) . ?
Cl4 C43 1.749(6) . ?
O1 H1A 0.8706 . ?
O1 H1B 0.8705 . ?
N1 C13 1.355(6) . ?
N1 C17 1.348(6) . ?
N2 C1 1.337(6) . ?
N2 C5 1.357(5) . ?
N3 C8 1.341(6) . ?
N3 C12 1.351(5) . ?
N4 C20 1.354(6) . ?
N4 C23 1.389(6) . ?
N5 C31 1.356(5) . ?
N5 C34 1.385(5) . ?
N6 C24 1.273(6) . ?
N6 C25 1.463(6) . ?
N7 C35 1.285(6) . ?
N7 C36 1.463(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.538(6) . ?
C6 C7 1.546(6) . ?
C6 C12 1.545(6) . ?
C6 C13 1.548(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.370(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 C18 1.525(6) . ?
C18 C19 1.539(6) . ?
C18 C20 1.546(6) . ?
C18 C31 1.535(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(6) . ?
C23 C24 1.433(7) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(6) . ?
C25 C30 1.520(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(6) . ?
C34 C35 1.438(6) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.534(7) . ?
C36 C41 1.518(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl1 C42 1.766(5) . ?
Cl2 C42 1.783(6) . ?
Cl5 C44 1.737(14) . ?
Cl5A C44A 1.729(19) . ?
Cl6 C44 1.687(11) . ?
Cl6A C44A 1.694(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
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 N1 C13 C6 4.4(5) . . . . ?
Ni1 N1 C13 C14 -174.9(3) . . . . ?
Ni1 N1 C17 C16 175.1(3) . . . . ?
Ni1 N1 C17 C18 -4.5(5) . . . . ?
Ni1 N2 C1 C2 -174.8(4) . . . . ?
Ni1 N2 C5 C4 177.7(3) . . . . ?
Ni1 N2 C5 C6 0.8(5) . . . . ?
Ni1 N3 C8 C9 176.9(3) . . . . ?
Ni1 N3 C12 C6 2.7(5) . . . . ?
Ni1 N3 C12 C11 -176.8(3) . . . . ?
Ni1 N4 C20 C18 10.0(5) . . . . ?
Ni1 N4 C20 C21 -174.6(3) . . . . ?
Ni1 N4 C23 C22 173.5(3) . . . . ?
Ni1 N4 C23 C24 -15.6(7) . . . . ?
Ni1 N5 C31 C18 -14.6(5) . . . . ?
Ni1 N5 C31 C32 170.7(3) . . . . ?
Ni1 N5 C34 C33 -166.7(3) . . . . ?
Ni1 N5 C34 C35 24.9(7) . . . . ?
O1 Ni1 N1 C13 0.8(11) . . . . ?
O1 Ni1 N1 C17 -176.1(8) . . . . ?
O1 Ni1 N2 C1 42.3(3) . . . . ?
O1 Ni1 N2 C5 -133.8(3) . . . . ?
O1 Ni1 N3 C8 -47.4(3) . . . . ?
O1 Ni1 N3 C12 130.5(3) . . . . ?
O1 Ni1 N4 C20 -150.9(3) . . . . ?
O1 Ni1 N4 C23 34.1(4) . . . . ?
O1 Ni1 N5 C31 152.7(3) . . . . ?
O1 Ni1 N5 C34 -38.2(4) . . . . ?
N1 Ni1 N2 C1 -143.4(3) . . . . ?
N1 Ni1 N2 C5 40.5(3) . . . . ?
N1 Ni1 N3 C8 137.8(3) . . . . ?
N1 Ni1 N3 C12 -44.3(3) . . . . ?
N1 Ni1 N4 C20 34.8(3) . . . . ?
N1 Ni1 N4 C23 -140.2(4) . . . . ?
N1 Ni1 N5 C31 -32.6(3) . . . . ?
N1 Ni1 N5 C34 136.5(4) . . . . ?
N1 C13 C14 C15 -1.1(7) . . . . ?
N1 C17 C18 C19 -176.6(4) . . . . ?
N1 C17 C18 C20 63.7(5) . . . . ?
N1 C17 C18 C31 -57.0(5) . . . . ?
N2 Ni1 N1 C13 -43.1(3) . . . . ?
N2 Ni1 N1 C17 140.0(3) . . . . ?
N2 Ni1 N3 C8 -136.4(3) . . . . ?
N2 Ni1 N3 C12 41.5(3) . . . . ?
N2 Ni1 N4 C20 24.0(19) . . . . ?
N2 Ni1 N4 C23 -151.0(16) . . . . ?
N2 Ni1 N5 C31 -117.6(3) . . . . ?
N2 Ni1 N5 C34 51.5(4) . . . . ?
N2 C1 C2 C3 -2.6(7) . . . . ?
N2 C5 C6 C7 -179.5(4) . . . . ?
N2 C5 C6 C12 61.0(5) . . . . ?
N2 C5 C6 C13 -57.8(5) . . . . ?
N3 Ni1 N1 C13 40.0(3) . . . . ?
N3 Ni1 N1 C17 -136.9(3) . . . . ?
N3 Ni1 N2 C1 132.7(3) . . . . ?
N3 Ni1 N2 C5 -43.5(3) . . . . ?
N3 Ni1 N4 C20 118.2(3) . . . . ?
N3 Ni1 N4 C23 -56.8(4) . . . . ?
N3 Ni1 N5 C31 -43.6(14) . . . . ?
N3 Ni1 N5 C34 125.5(12) . . . . ?
N3 C8 C9 C10 0.4(7) . . . . ?
N4 Ni1 N1 C13 137.7(3) . . . . ?
N4 Ni1 N1 C17 -39.2(3) . . . . ?
N4 Ni1 N2 C1 -132.6(17) . . . . ?
N4 Ni1 N2 C5 51.3(19) . . . . ?
N4 Ni1 N3 C8 47.9(3) . . . . ?
N4 Ni1 N3 C12 -134.2(3) . . . . ?
N4 Ni1 N5 C31 58.2(3) . . . . ?
N4 Ni1 N5 C34 -132.8(4) . . . . ?
N4 C20 C21 C22 -1.6(5) . . . . ?
N4 C23 C24 N6 -4.3(7) . . . . ?
N5 Ni1 N1 C13 -138.8(3) . . . . ?
N5 Ni1 N1 C17 44.4(3) . . . . ?
N5 Ni1 N2 C1 -53.4(3) . . . . ?
N5 Ni1 N2 C5 130.4(3) . . . . ?
N5 Ni1 N3 C8 148.9(11) . . . . ?
N5 Ni1 N3 C12 -33.2(14) . . . . ?
N5 Ni1 N4 C20 -55.6(3) . . . . ?
N5 Ni1 N4 C23 129.4(4) . . . . ?
N5 C31 C32 C33 0.5(5) . . . . ?
N5 C34 C35 N7 2.0(7) . . . . ?
N6 C25 C26 C27 176.2(4) . . . . ?
N6 C25 C30 C29 -175.0(5) . . . . ?
N7 C36 C37 C38 -177.5(4) . . . . ?
N7 C36 C41 C40 177.1(4) . . . . ?
C1 N2 C5 C4 1.6(6) . . . . ?
C1 N2 C5 C6 -175.3(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 N2 -3.6(7) . . . . ?
C3 C4 C5 C6 173.1(4) . . . . ?
C4 C5 C6 C7 3.7(6) . . . . ?
C4 C5 C6 C12 -115.8(5) . . . . ?
C4 C5 C6 C13 125.3(4) . . . . ?
C5 N2 C1 C2 1.5(6) . . . . ?
C5 C6 C12 N3 -62.8(5) . . . . ?
C5 C6 C12 C11 116.6(4) . . . . ?
C5 C6 C13 N1 55.0(5) . . . . ?
C5 C6 C13 C14 -125.6(4) . . . . ?
C6 C13 C14 C15 179.6(4) . . . . ?
C7 C6 C12 N3 178.0(4) . . . . ?
C7 C6 C12 C11 -2.5(6) . . . . ?
C7 C6 C13 N1 176.7(4) . . . . ?
C7 C6 C13 C14 -4.0(6) . . . . ?
C8 N3 C12 C6 -179.4(4) . . . . ?
C8 N3 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C11 C12 N3 -0.7(7) . . . . ?
C10 C11 C12 C6 179.9(4) . . . . ?
C12 N3 C8 C9 -1.0(6) . . . . ?
C12 C6 C13 N1 -63.6(5) . . . . ?
C12 C6 C13 C14 115.7(4) . . . . ?
C13 N1 C17 C16 -1.9(6) . . . . ?
C13 N1 C17 C18 178.5(4) . . . . ?
C13 C6 C12 N3 58.7(5) . . . . ?
C13 C6 C12 C11 -121.8(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 N1 0.8(7) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C16 C17 C18 C19 3.8(6) . . . . ?
C16 C17 C18 C20 -115.9(5) . . . . ?
C16 C17 C18 C31 123.4(4) . . . . ?
C17 N1 C13 C6 -178.7(4) . . . . ?
C17 N1 C13 C14 2.0(6) . . . . ?
C17 C18 C20 N4 -69.6(5) . . . . ?
C17 C18 C20 C21 115.9(5) . . . . ?
C17 C18 C31 N5 71.7(5) . . . . ?
C17 C18 C31 C32 -114.6(5) . . . . ?
C18 C20 C21 C22 173.4(4) . . . . ?
C18 C31 C32 C33 -173.8(4) . . . . ?
C19 C18 C20 N4 169.6(4) . . . . ?
C19 C18 C20 C21 -5.0(6) . . . . ?
C19 C18 C31 N5 -167.3(4) . . . . ?
C19 C18 C31 C32 6.5(6) . . . . ?
C20 N4 C23 C22 -1.8(4) . . . . ?
C20 N4 C23 C24 169.1(4) . . . . ?
C20 C18 C31 N5 -49.0(5) . . . . ?
C20 C18 C31 C32 124.8(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 N4 0.9(5) . . . . ?
C21 C22 C23 C24 -170.6(4) . . . . ?
C22 C23 C24 N6 165.6(4) . . . . ?
C23 N4 C20 C18 -173.3(4) . . . . ?
C23 N4 C20 C21 2.1(5) . . . . ?
C24 N6 C25 C26 135.1(4) . . . . ?
C24 N6 C25 C30 -104.5(5) . . . . ?
C25 N6 C24 C23 178.0(4) . . . . ?
C25 C26 C27 C28 -59.7(6) . . . . ?
C26 C25 C30 C29 -54.6(6) . . . . ?
C26 C27 C28 C29 58.7(7) . . . . ?
C27 C28 C29 C30 -55.4(7) . . . . ?
C28 C29 C30 C25 54.7(7) . . . . ?
C30 C25 C26 C27 56.4(6) . . . . ?
C31 N5 C34 C33 3.0(4) . . . . ?
C31 N5 C34 C35 -165.5(4) . . . . ?
C31 C18 C20 N4 51.9(5) . . . . ?
C31 C18 C20 C21 -122.7(4) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 N5 -2.7(5) . . . . ?
C32 C33 C34 C35 166.6(4) . . . . ?
C33 C34 C35 N7 -165.2(4) . . . . ?
C34 N5 C31 C18 172.6(4) . . . . ?
C34 N5 C31 C32 -2.1(5) . . . . ?
C35 N7 C36 C37 -141.1(4) . . . . ?
C35 N7 C36 C41 96.9(5) . . . . ?
C36 N7 C35 C34 179.3(4) . . . . ?
C36 C37 C38 C39 56.1(6) . . . . ?
C37 C36 C41 C40 55.8(6) . . . . ?
C37 C38 C39 C40 -56.4(6) . . . . ?
C38 C39 C40 C41 56.3(7) . . . . ?
C39 C40 C41 C36 -56.5(7) . . . . ?
C41 C36 C37 C38 -55.5(5) . . . . ?
