#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:31:25 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707127.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_7707127
loop_
_publ_author_name
'Schmorl, Sara'
'Naumov, Sergej'
'Abel, Bernd'
'Börner, Martin'
'Pöppl, Andreas'
'Kersting, Berthold'
_publ_section_title
;
 Metalloligands based on Robson-type amino-thiophenolato macrocycles for
 assembly of heterotrimetallic complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5784
_journal_page_last               5788
_journal_paper_doi               10.1039/d1dt00723h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H64 Cu F I2 N6 Ni2 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C42 H70 Cu F I2 N8 Ni2 S2'
_chemical_formula_weight         1204.94
_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     iterative
_audit_creation_date             2021-03-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                92.79(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                110.92(3)
_cell_formula_units_Z            2
_cell_length_a                   13.171(3)
_cell_length_b                   13.363(3)
_cell_length_c                   15.858(3)
_cell_measurement_reflns_used    35502
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.55
_cell_volume                     2432.6(12)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       '1-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24771
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.567
_diffrn_reflns_theta_min         2.527
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    2.596
_exptl_absorpt_correction_T_max  0.7753
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.169
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0326
_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)+(0.0551P)²+1.9144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9181
_reflns_number_total             10418
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00723h2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707127.cif.
;
_cod_database_code               7707127
_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   0.668
_shelx_estimated_absorpt_t_min   0.576
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), N6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B),
  C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C18(H18), C20(H20)
2.d Idealised Me refined with riding coordinates:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
N7 N 0.8834(4) 0.4637(4) 0.3312(4) 0.0827(14) Uani 1 1 d . . . . .
C39 C 0.9497(4) 0.4686(3) 0.2982(3) 0.0492(9) Uani 1 1 d . . . . .
C40 C 1.0303(4) 0.4711(4) 0.2547(3) 0.0558(11) Uani 1 1 d . . . . .
H40A H 1.039297 0.401422 0.253097 0.084 Uiso 1 1 calc R U . . .
H40B H 1.105773 0.530198 0.288233 0.084 Uiso 1 1 calc R U . . .
H40C H 1.000940 0.483360 0.192790 0.084 Uiso 1 1 calc R U . . .
N8 N -0.1604(7) -0.5374(5) 0.0470(4) 0.143(3) Uani 1 1 d . . . . .
C41 C -0.1730(5) -0.4798(4) -0.0009(3) 0.0719(15) Uani 1 1 d . . . . .
C42 C -0.1947(5) -0.4066(5) -0.0576(3) 0.0840(18) Uani 1 1 d . . . . .
H42A H -0.246050 -0.377422 -0.041524 0.126 Uiso 1 1 calc R U . . .
H42B H -0.232239 -0.444590 -0.120572 0.126 Uiso 1 1 calc R U . . .
H42C H -0.121083 -0.346636 -0.050162 0.126 Uiso 1 1 calc R U . . .
I1 I 0.02284(2) 0.17944(2) 0.17373(2) 0.03678(7) Uani 1 1 d . . . . .
I2 I 0.35752(2) 0.47207(2) 0.32857(2) 0.04004(7) Uani 1 1 d . . . . .
Ni1 Ni 0.28413(3) -0.02093(3) 0.20856(2) 0.01528(7) Uani 1 1 d . . . . .
Ni2 Ni 0.52715(3) 0.15329(3) 0.31649(2) 0.01469(7) Uani 1 1 d . . . . .
Cu1 Cu 0.24225(3) 0.27585(3) 0.25373(2) 0.02655(9) Uani 1 1 d . . . . .
S1 S 0.39084(5) 0.01409(5) 0.36956(4) 0.01716(12) Uani 1 1 d . . . . .
S2 S 0.34620(5) 0.17735(5) 0.23160(4) 0.01592(12) Uani 1 1 d . . . . .
F1 F 0.45184(13) 0.02617(12) 0.20910(9) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.12369(19) -0.05064(18) 0.22857(14) 0.0185(4) Uani 1 1 d . . . . .
H1 H 0.101789 0.010986 0.208506 0.022 Uiso 1 1 calc R U . . .
N2 N 0.2512(2) -0.19343(18) 0.17629(14) 0.0221(5) Uani 1 1 d . . . . .
N3 N 0.20687(19) -0.03495(17) 0.06730(13) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.132633 -0.101249 0.047454 0.021 Uiso 1 1 calc R U . . .
N4 N 0.62122(19) 0.27092(18) 0.25483(13) 0.0183(4) Uani 1 1 d . . . . .
H4 H 0.696686 0.316523 0.304042 0.022 Uiso 1 1 calc R U . . .
N5 N 0.67944(19) 0.11219(19) 0.36164(14) 0.0206(4) Uani 1 1 d . . . . .
N6 N 0.58178(19) 0.27026(18) 0.43555(13) 0.0185(4) Uani 1 1 d . . . . .
H6 H 0.551843 0.327246 0.414898 0.022 Uiso 1 1 calc R U . . .
C1 C 0.3294(2) 0.0941(2) 0.41055(15) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.2088(2) 0.0600(2) 0.38485(16) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.1626(2) 0.1236(2) 0.42059(17) 0.0228(5) Uani 1 1 d . . . . .
H3A H 0.080534 0.099748 0.402599 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2331(2) 0.2208(2) 0.48172(17) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.3522(2) 0.2529(2) 0.50599(16) 0.0209(5) Uani 1 1 d . . . . .
H5 H 0.402205 0.318954 0.547570 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4015(2) 0.1917(2) 0.47163(15) 0.0178(5) Uani 1 1 d . . . . .
C7 C 0.1284(2) -0.0472(2) 0.32396(17) 0.0233(5) Uani 1 1 d . . . . .
H7A H 0.153556 -0.104709 0.348434 0.028 Uiso 1 1 calc R U . . .
H7B H 0.049070 -0.064174 0.324483 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0249(2) -0.1506(2) 0.17150(18) 0.0254(6) Uani 1 1 d . . . . .
H8A H 0.006607 -0.142366 0.107348 0.030 Uiso 1 1 calc R U . . .
H8B H -0.044411 -0.158784 0.187118 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0491(3) -0.2533(2) 0.1825(2) 0.0301(6) Uani 1 1 d . . . . .
H9A H 0.085759 -0.251861 0.247778 0.036 Uiso 1 1 calc R U . . .
H9B H -0.025999 -0.317298 0.159530 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1272(3) -0.2683(2) 0.13433(19) 0.0280(6) Uani 1 1 d . . . . .
H10A H 0.121917 -0.344216 0.132311 0.034 Uiso 1 1 calc R U . . .
H10B H 0.097320 -0.257918 0.071208 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3050(3) -0.2310(2) 0.25870(19) 0.0301(6) Uani 1 1 d . . . . .
H11A H 0.266701 -0.227691 0.302025 0.045 Uiso 1 1 calc R U . . .
H11B H 0.387952 -0.184038 0.285966 0.045 Uiso 1 1 calc R U . . .
H11C H 0.295941 -0.306288 0.242599 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3138(3) -0.2034(2) 0.11414(18) 0.0262(6) Uani 1 1 d . . . . .
H12A H 0.306549 -0.279785 0.104612 0.031 Uiso 1 1 calc R U . . .
H12B H 0.397470 -0.157104 0.145018 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2732(3) -0.1725(2) 0.02176(18) 0.0285(6) Uani 1 1 d . . . . .
H13A H 0.319803 -0.185201 -0.012599 0.034 Uiso 1 1 calc R U . . .
H13B H 0.191242 -0.222818 -0.010961 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2802(3) -0.0574(2) 0.02022(17) 0.0238(5) Uani 1 1 d . . . . .
H14A H 0.362016 -0.005513 0.050310 0.029 Uiso 1 1 calc R U . . .
H14B H 0.253294 -0.046928 -0.043160 0.029 Uiso 1 1 calc R U . . .
C15 C 0.1738(2) 0.0571(2) 0.03874(16) 0.0193(5) Uani 1 1 d . . . . .
H15A H 0.134242 0.074902 0.077367 0.023 Uiso 1 1 calc R U . . .
H15B H 0.118416 0.034548 -0.024457 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3648(2) 0.2125(2) 0.12934(16) 0.0179(5) Uani 1 1 d . . . . .
C17 C 0.2774(2) 0.1559(2) 0.04551(16) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.2911(2) 0.1890(2) -0.03350(16) 0.0207(5) Uani 1 1 d . . . . .
H18 H 0.230951 0.151060 -0.089712 0.025 Uiso 1 1 calc R U . . .
C19 C 0.3887(2) 0.2751(2) -0.03357(16) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.4772(2) 0.3257(2) 0.04957(17) 0.0201(5) Uani 1 1 d . . . . .
H20 H 0.546713 0.382794 0.051443 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4667(2) 0.2949(2) 0.13075(16) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.5678(2) 0.3490(2) 0.21789(17) 0.0210(5) Uani 1 1 d . . . . .
H22A H 0.627134 0.412448 0.207367 0.025 Uiso 1 1 calc R U . . .
H22B H 0.540964 0.375785 0.262613 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6527(3) 0.2206(3) 0.18636(17) 0.0255(6) Uani 1 1 d . . . . .
H23A H 0.684093 0.276213 0.152063 0.031 Uiso 1 1 calc R U . . .
H23B H 0.581924 0.161595 0.143176 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7423(3) 0.1745(3) 0.22967(18) 0.0269(6) Uani 1 1 d . . . . .
H24A H 0.812913 0.234874 0.271633 0.032 Uiso 1 1 calc R U . . .
H24B H 0.763941 0.147175 0.181618 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7068(3) 0.0836(3) 0.28128(18) 0.0261(6) Uani 1 1 d . . . . .
H25A H 0.637419 0.022291 0.239021 0.031 Uiso 1 1 calc R U . . .
H25B H 0.770381 0.057329 0.301798 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6484(3) 0.0116(3) 0.4008(2) 0.0316(6) Uani 1 1 d . . . . .
H26A H 0.714364 -0.010595 0.418518 0.047 Uiso 1 1 calc R U . . .
H26B H 0.580802 -0.046728 0.355686 0.047 Uiso 1 1 calc R U . . .
H26C H 0.629546 0.025866 0.454016 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7872(2) 0.1968(3) 0.42898(18) 0.0267(6) Uani 1 1 d . . . . .
H27A H 0.822219 0.253699 0.397153 0.032 Uiso 1 1 calc R U . . .
H27B H 0.843249 0.162758 0.453668 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7719(2) 0.2514(3) 0.50731(18) 0.0301(6) Uani 1 1 d . . . . .
H28A H 0.849464 0.292956 0.554162 0.036 Uiso 1 1 calc R U . . .
H28B H 0.727000 0.194489 0.534230 0.036 Uiso 1 1 calc R U . . .
C29 C 0.7095(2) 0.3290(2) 0.48110(18) 0.0257(6) Uani 1 1 d . . . . .
H29A H 0.725455 0.378886 0.536203 0.031 Uiso 1 1 calc R U . . .
H29B H 0.741235 0.373650 0.440302 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5304(2) 0.2278(2) 0.50449(16) 0.0195(5) Uani 1 1 d . . . . .
H30A H 0.550810 0.165632 0.522667 0.023 Uiso 1 1 calc R U . . .
H30B H 0.565304 0.285613 0.558742 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1789(3) 0.2876(3) 0.52060(18) 0.0258(6) Uani 1 1 d . . . . .
C32 C 0.1090(3) 0.2184(3) 0.5733(2) 0.0360(7) Uani 1 1 d . . . . .
H32A H 0.160159 0.196124 0.621064 0.054 Uiso 1 1 calc R U . . .
H32B H 0.045479 0.153496 0.532031 0.054 Uiso 1 1 calc R U . . .
H32C H 0.076614 0.261282 0.600300 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0983(3) 0.3181(3) 0.4433(2) 0.0379(7) Uani 1 1 d . . . . .
H33A H 0.065229 0.362267 0.468056 0.057 Uiso 1 1 calc R U . . .
H33B H 0.035293 0.251678 0.403816 0.057 Uiso 1 1 calc R U . . .
H33C H 0.142568 0.359999 0.408391 0.057 Uiso 1 1 calc R U . . .
C34 C 0.2714(3) 0.3925(3) 0.5839(2) 0.0355(7) Uani 1 1 d . . . . .
H34A H 0.324926 0.374791 0.633529 0.053 Uiso 1 1 calc R U . . .
H34B H 0.233863 0.431885 0.608409 0.053 Uiso 1 1 calc R U . . .
H34C H 0.314936 0.438324 0.550263 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3945(3) 0.3110(2) -0.12327(17) 0.0229(5) Uani 1 1 d . . . . .
C36 C 0.5127(3) 0.3979(3) -0.1118(2) 0.0314(6) Uani 1 1 d . . . . .
H36A H 0.514054 0.414698 -0.170995 0.047 Uiso 1 1 calc R U . . .
H36B H 0.573498 0.370989 -0.084547 0.047 Uiso 1 1 calc R U . . .
H36C H 0.526587 0.463943 -0.072470 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3706(3) 0.2125(3) -0.1920(2) 0.0364(7) Uani 1 1 d . . . . .
H37A H 0.377381 0.236441 -0.248189 0.055 Uiso 1 1 calc R U . . .
H37B H 0.291791 0.158206 -0.204619 0.055 Uiso 1 1 calc R U . . .
H37C H 0.427235 0.180243 -0.167136 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3011(3) 0.3565(3) -0.16002(19) 0.0301(6) Uani 1 1 d . . . . .
H38A H 0.313605 0.416891 -0.115088 0.045 Uiso 1 1 calc R U . . .
H38B H 0.224055 0.298968 -0.172675 0.045 Uiso 1 1 calc R U . . .
H38C H 0.305756 0.382880 -0.215829 0.045 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
S S 0.1246 0.1234 '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
N7 C39 C40 177.9(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 C42 175.5(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
S1 Ni1 S2 83.24(5) . . ?
F1 Ni1 S1 79.93(5) . . ?
F1 Ni1 S2 79.36(6) . . ?
F1 Ni1 N1 170.48(7) . . ?
F1 Ni1 N2 91.56(8) . . ?
F1 Ni1 N3 94.93(8) . . ?
N1 Ni1 S1 92.11(6) . . ?
N1 Ni1 S2 94.61(7) . . ?
N1 Ni1 N2 94.96(9) . . ?
N2 Ni1 S1 99.68(7) . . ?
N2 Ni1 S2 169.88(7) . . ?
N3 Ni1 S1 173.27(6) . . ?
N3 Ni1 S2 91.57(7) . . ?
N3 Ni1 N1 92.59(9) . . ?
N3 Ni1 N2 84.72(9) . . ?
S1 Ni2 S2 81.51(3) . . ?
F1 Ni2 S1 78.95(5) . . ?
F1 Ni2 S2 78.78(6) . . ?
F1 Ni2 N4 96.81(8) . . ?
F1 Ni2 N5 89.21(8) . . ?
F1 Ni2 N6 170.24(7) . . ?
N4 Ni2 S1 171.34(6) . . ?
N4 Ni2 S2 90.28(7) . . ?
N4 Ni2 N5 86.32(9) . . ?
N4 Ni2 N6 92.27(9) . . ?
N5 Ni2 S1 101.08(7) . . ?
N5 Ni2 S2 167.05(6) . . ?
N6 Ni2 S1 91.57(7) . . ?
N6 Ni2 S2 97.67(7) . . ?
N6 Ni2 N5 94.96(9) . . ?
I2 Cu1 I1 128.02(3) . . ?
S2 Cu1 I1 114.42(3) . . ?
S2 Cu1 I2 116.59(3) . . ?
Ni1 S1 Ni2 77.72(4) . . ?
C1 S1 Ni1 101.32(9) . . ?
C1 S1 Ni2 100.03(9) . . ?
Ni1 S2 Ni2 77.04(4) . . ?
Cu1 S2 Ni1 127.29(3) . . ?
Cu1 S2 Ni2 138.27(3) . . ?
C16 S2 Ni1 104.31(9) . . ?
C16 S2 Ni2 103.94(9) . . ?
C16 S2 Cu1 101.37(9) . . ?
Ni2 F1 Ni1 96.35(7) . . ?
Ni1 N1 H1 105.2 . . ?
C7 N1 Ni1 116.15(16) . . ?
C7 N1 H1 105.2 . . ?
C8 N1 Ni1 114.88(16) . . ?
C8 N1 H1 105.2 . . ?
C8 N1 C7 109.0(2) . . ?
C10 N2 Ni1 115.60(17) . . ?
C10 N2 C11 108.4(2) . . ?
C10 N2 C12 109.1(2) . . ?
C11 N2 Ni1 110.10(17) . . ?
C11 N2 C12 105.4(2) . . ?
C12 N2 Ni1 107.67(17) . . ?
Ni1 N3 H3 106.1 . . ?
C14 N3 Ni1 110.52(16) . . ?
C14 N3 H3 106.1 . . ?
C15 N3 Ni1 114.81(15) . . ?
C15 N3 H3 106.1 . . ?
C15 N3 C14 112.5(2) . . ?
Ni2 N4 H4 105.6 . . ?
C22 N4 Ni2 115.77(16) . . ?
C22 N4 H4 105.6 . . ?
C23 N4 Ni2 112.13(17) . . ?
C23 N4 H4 105.6 . . ?
C23 N4 C22 111.2(2) . . ?
C25 N5 Ni2 109.10(16) . . ?
C26 N5 Ni2 108.12(17) . . ?
C26 N5 C25 106.0(2) . . ?
C26 N5 C27 108.3(2) . . ?
C27 N5 Ni2 116.58(17) . . ?
C27 N5 C25 108.2(2) . . ?
Ni2 N6 H6 105.6 . . ?
C29 N6 Ni2 115.50(16) . . ?
C29 N6 H6 105.6 . . ?
C29 N6 C30 108.71(19) . . ?
C30 N6 Ni2 114.78(16) . . ?
C30 N6 H6 105.6 . . ?
C2 C1 S1 121.0(2) . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 S1 119.95(19) . . ?
C1 C2 C7 120.8(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 119.4(2) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 C31 120.5(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C31 122.3(2) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C30 120.7(2) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C30 119.6(2) . . ?
N1 C7 C2 114.1(2) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C2 C7 H7A 108.7 . . ?
C2 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.2(2) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.7(3) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N2 C10 C9 114.7(2) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
N2 C12 C13 116.6(2) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
N3 C14 C13 110.6(2) . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
N3 C15 C17 111.7(2) . . ?
H15A C15 H15B 107.9 . . ?
C17 C15 H15A 109.3 . . ?
C17 C15 H15B 109.3 . . ?
C17 C16 S2 120.3(2) . . ?
C21 C16 S2 120.65(19) . . ?
C21 C16 C17 119.0(2) . . ?
C16 C17 C15 121.6(2) . . ?
C18 C17 C15 119.0(2) . . ?
C18 C17 C16 119.3(2) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(2) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 117.1(2) . . ?
C18 C19 C35 119.7(2) . . ?
C20 C19 C35 123.2(2) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 119.8(2) . . ?
C16 C21 C22 120.9(2) . . ?
C20 C21 C22 119.3(2) . . ?
N4 C22 C21 110.9(2) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
N4 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
N4 C23 C24 111.8(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 108.1 . . ?
C23 C24 H24B 108.1 . . ?
C23 C24 C25 116.7(2) . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
N5 C25 C24 116.0(2) . . ?
N5 C25 H25A 108.3 . . ?
N5 C25 H25B 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 H27A 108.3 . . ?
N5 C27 H27B 108.3 . . ?
N5 C27 C28 115.9(2) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C27 C28 C29 113.9(2) . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
N6 C29 C28 112.6(2) . . ?
N6 C29 H29A 109.1 . . ?
N6 C29 H29B 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N6 C30 H30A 108.9 . . ?
N6 C30 H30B 108.9 . . ?
C6 C30 N6 113.3(2) . . ?
C6 C30 H30A 108.9 . . ?
C6 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C4 108.9(2) . . ?
C33 C31 C4 109.4(2) . . ?
C33 C31 C32 109.6(3) . . ?
C34 C31 C4 111.8(2) . . ?
C34 C31 C32 108.9(2) . . ?
C34 C31 C33 108.2(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C19 112.3(2) . . ?
C36 C35 C37 108.1(2) . . ?
C36 C35 C38 109.0(2) . . ?
C37 C35 C19 109.8(2) . . ?
C38 C35 C19 108.3(2) . . ?
C38 C35 C37 109.2(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
N7 C39 1.136(6) . ?
C39 C40 1.430(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N8 C41 1.125(7) . ?
C41 C42 1.403(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
I1 Cu1 2.5473(12) . ?
I2 Cu1 2.5112(12) . ?
Ni1 S1 2.4213(11) . ?
Ni1 S2 2.4480(10) . ?
Ni1 F1 2.0665(16) . ?
Ni1 N1 2.135(2) . ?
Ni1 N2 2.190(2) . ?
Ni1 N3 2.115(2) . ?
Ni2 S1 2.4721(11) . ?
Ni2 S2 2.4821(10) . ?
Ni2 F1 2.0541(17) . ?
Ni2 N4 2.118(2) . ?
Ni2 N5 2.181(2) . ?
Ni2 N6 2.140(2) . ?
Cu1 S2 2.2968(9) . ?
S1 C1 1.762(3) . ?
S2 C16 1.776(2) . ?
N1 H1 1.0000 . ?
N1 C7 1.492(3) . ?
N1 C8 1.481(3) . ?
N2 C10 1.481(4) . ?
N2 C11 1.482(3) . ?
N2 C12 1.499(4) . ?
N3 H3 1.0000 . ?
N3 C14 1.490(3) . ?
N3 C15 1.489(3) . ?
N4 H4 1.0000 . ?
N4 C22 1.500(3) . ?
N4 C23 1.488(3) . ?
N5 C25 1.497(3) . ?
N5 C26 1.486(4) . ?
N5 C27 1.487(4) . ?
N6 H6 1.0000 . ?
N6 C29 1.484(3) . ?
N6 C30 1.493(3) . ?
C1 C2 1.398(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.498(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.392(4) . ?
C4 C5 1.384(4) . ?
C4 C31 1.538(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(3) . ?
C6 C30 1.489(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.525(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C17 1.491(4) . ?
C16 C17 1.407(3) . ?
C16 C21 1.391(4) . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C20 1.391(4) . ?
C19 C35 1.539(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(3) . ?
C21 C22 1.503(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.516(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.514(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.535(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(4) . ?
C31 C33 1.528(4) . ?
C31 C34 1.526(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.521(4) . ?
C35 C37 1.539(4) . ?
C35 C38 1.529(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 S1 C1 C2 50.5(2) . . . . ?
Ni1 S1 C1 C6 -131.23(19) . . . . ?
Ni1 S2 C16 C17 49.0(2) . . . . ?
Ni1 S2 C16 C21 -129.9(2) . . . . ?
Ni1 N1 C7 C2 60.1(3) . . . . ?
Ni1 N1 C8 C9 56.6(3) . . . . ?
Ni1 N2 C10 C9 -48.8(3) . . . . ?
Ni1 N2 C12 C13 -64.1(3) . . . . ?
Ni1 N3 C14 C13 72.2(2) . . . . ?
Ni1 N3 C15 C17 75.9(2) . . . . ?
Ni2 S1 C1 C2 129.9(2) . . . . ?
Ni2 S1 C1 C6 -51.9(2) . . . . ?
Ni2 S2 C16 C17 128.88(19) . . . . ?
Ni2 S2 C16 C21 -49.9(2) . . . . ?
Ni2 N4 C22 C21 -75.7(2) . . . . ?
Ni2 N4 C23 C24 -68.7(3) . . . . ?
Ni2 N5 C25 C24 64.2(3) . . . . ?
Ni2 N5 C27 C28 45.7(3) . . . . ?
Ni2 N6 C29 C28 -56.8(3) . . . . ?
Ni2 N6 C30 C6 -63.1(3) . . . . ?
Cu1 S2 C16 C17 -84.6(2) . . . . ?
Cu1 S2 C16 C21 96.6(2) . . . . ?
S1 C1 C2 C3 178.09(19) . . . . ?
S1 C1 C2 C7 2.0(3) . . . . ?
S1 C1 C6 C5 -177.99(19) . . . . ?
S1 C1 C6 C30 -1.5(3) . . . . ?
S2 C16 C17 C15 -7.5(3) . . . . ?
S2 C16 C17 C18 176.3(2) . . . . ?
S2 C16 C21 C20 -176.41(19) . . . . ?
S2 C16 C21 C22 5.8(3) . . . . ?
N1 C8 C9 C10 -76.8(3) . . . . ?
N2 C12 C13 C14 59.7(4) . . . . ?
N3 C15 C17 C16 -65.7(3) . . . . ?
N3 C15 C17 C18 110.5(3) . . . . ?
N4 C23 C24 C25 62.0(3) . . . . ?
N5 C27 C28 C29 -71.2(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C7 N1 -70.9(3) . . . . ?
C1 C6 C30 N6 74.5(3) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C30 176.7(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C31 -179.1(2) . . . . ?
C3 C2 C7 N1 113.0(3) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C31 C32 61.3(3) . . . . ?
C3 C4 C31 C33 -58.5(4) . . . . ?
C3 C4 C31 C34 -178.3(3) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C5 C6 C30 -176.6(2) . . . . ?
C5 C4 C31 C32 -117.9(3) . . . . ?
C5 C4 C31 C33 122.3(3) . . . . ?
C5 C4 C31 C34 2.5(4) . . . . ?
C5 C6 C30 N6 -109.1(3) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C6 C1 C2 C7 -176.3(2) . . . . ?
C7 N1 C8 C9 -75.8(3) . . . . ?
C7 C2 C3 C4 176.1(2) . . . . ?
C8 N1 C7 C2 -168.2(2) . . . . ?
C8 C9 C10 N2 72.3(3) . . . . ?
C10 N2 C12 C13 62.1(3) . . . . ?
C11 N2 C10 C9 75.3(3) . . . . ?
C11 N2 C12 C13 178.4(2) . . . . ?
C12 N2 C10 C9 -170.3(2) . . . . ?
C12 C13 C14 N3 -60.5(3) . . . . ?
C14 N3 C15 C17 -51.7(3) . . . . ?
C15 N3 C14 C13 -158.0(2) . . . . ?
C15 C17 C18 C19 -175.2(2) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C16 C21 C22 N4 67.7(3) . . . . ?
C17 C16 C21 C20 4.7(4) . . . . ?
C17 C16 C21 C22 -173.0(2) . . . . ?
C17 C18 C19 C20 2.7(4) . . . . ?
C17 C18 C19 C35 -176.6(2) . . . . ?
C18 C19 C20 C21 -2.8(4) . . . . ?
C18 C19 C35 C36 -173.7(2) . . . . ?
C18 C19 C35 C37 -53.4(3) . . . . ?
C18 C19 C35 C38 65.8(3) . . . . ?
C19 C20 C21 C16 -0.9(4) . . . . ?
C19 C20 C21 C22 176.9(2) . . . . ?
C20 C19 C35 C36 7.0(4) . . . . ?
C20 C19 C35 C37 127.3(3) . . . . ?
C20 C19 C35 C38 -113.5(3) . . . . ?
C20 C21 C22 N4 -110.1(3) . . . . ?
C21 C16 C17 C15 171.4(2) . . . . ?
C21 C16 C17 C18 -4.8(4) . . . . ?
C22 N4 C23 C24 159.9(2) . . . . ?
C23 N4 C22 C21 53.8(3) . . . . ?
C23 C24 C25 N5 -62.4(3) . . . . ?
C25 N5 C27 C28 169.0(3) . . . . ?
C26 N5 C25 C24 -179.5(2) . . . . ?
C26 N5 C27 C28 -76.5(3) . . . . ?
C27 N5 C25 C24 -63.5(3) . . . . ?
C27 C28 C29 N6 77.4(3) . . . . ?
C29 N6 C30 C6 165.8(2) . . . . ?
C30 N6 C29 C28 73.9(3) . . . . ?
C31 C4 C5 C6 179.2(2) . . . . ?
C35 C19 C20 C21 176.4(2) . . . . ?
