#------------------------------------------------------------------------------
#$Date: 2025-08-21 17:09:30 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/78/7047888.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_7047888
loop_
_publ_author_name
'Woźny, Mateusz'
'Więckowska, Agnieszka'
'Trzybiński, Damian'
'Sutuła, Szymon'
'Domagała, Sławomir'
'Woźniak, Krzysztof'
_publ_section_title
;
 [3]rotaxanes composed of two dibenzo-24-crown-8 ether wheels and an
 azamacrocyclic complex.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15845
_journal_page_last               15856
_journal_paper_doi               10.1039/c8dt03225d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'2(C24 H32 O8), C34 H40 N12 Ni O12, 2(C2 H3 N), 2(Cl)'
_chemical_formula_sum            'C86 H110 Cl2 N14 Ni O28'
_chemical_formula_weight         1917.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7551(3)
_cell_length_b                   22.9462(4)
_cell_length_c                   16.8432(4)
_cell_measurement_reflns_used    18811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6810
_cell_measurement_theta_min      1.9490
_cell_volume                     4630.21(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         1.745
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.043
_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     599
_refine_ls_number_reflns         8265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0318
_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)+(0.0227P)²+2.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7018
_reflns_number_total             8265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03225d2.cif
_cod_data_source_block           2016_11_03_ss_daszk2-mo_n
_cod_depositor_comments
'Adding full bibliography for 7047888--7047889.cif.'
_cod_original_cell_volume        4630.20(17)
_cod_database_code               7047888
_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.
;
_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
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C40(H40A,H40B), C39(H39A,H39B), C38(H38A,H38B), C37(H37A,
 H37B), C36(H36A,H36B), C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B),
 C26(H26A,H26B), C25(H25A,H25B), C24(H24A,H24B), C5(H5A,H5B), C1(H1A,H1B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C20(H20), C19(H19), C34(H34), C33(H33), C32(H32),
 C31(H31), C2(H2), C4(H4), C6(H6), C13(H13), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C23 C 0.71356(14) 0.36897(8) 0.55801(11) 0.0226(4) Uani 1 1 d . . .
C18 C 0.75940(14) 0.36833(8) 0.49323(11) 0.0232(4) Uani 1 1 d . . .
C41 C 0.80212(15) 0.31198(8) 0.38908(12) 0.0265(4) Uani 1 1 d . . .
H41A H 0.8812 0.3168 0.4202 0.032 Uiso 1 1 calc R . .
H41B H 0.7796 0.3410 0.3446 0.032 Uiso 1 1 calc R . .
C40 C 0.77954(15) 0.25199(8) 0.35182(12) 0.0261(4) Uani 1 1 d . . .
H40A H 0.8337 0.2430 0.3249 0.031 Uiso 1 1 calc R . .
H40B H 0.7893 0.2240 0.3969 0.031 Uiso 1 1 calc R . .
C39 C 0.66628(15) 0.25677(9) 0.20765(11) 0.0252(4) Uani 1 1 d . . .
H39A H 0.7166 0.2306 0.1932 0.030 Uiso 1 1 calc R . .
H39B H 0.6895 0.2965 0.2029 0.030 Uiso 1 1 calc R . .
C38 C 0.54966(15) 0.24760(8) 0.14880(12) 0.0261(4) Uani 1 1 d . . .
H38A H 0.5476 0.2493 0.0907 0.031 Uiso 1 1 calc R . .
H38B H 0.5233 0.2095 0.1584 0.031 Uiso 1 1 calc R . .
C37 C 0.36845(15) 0.28571(9) 0.10691(12) 0.0288(4) Uani 1 1 d . . .
H37A H 0.3364 0.2499 0.1190 0.035 Uiso 1 1 calc R . .
H37B H 0.3673 0.2840 0.0491 0.035 Uiso 1 1 calc R . .
C36 C 0.30160(16) 0.33655(9) 0.11736(12) 0.0286(4) Uani 1 1 d . . .
H36A H 0.3435 0.3722 0.1201 0.034 Uiso 1 1 calc R . .
H36B H 0.2330 0.3391 0.0692 0.034 Uiso 1 1 calc R . .
C35 C 0.20432(14) 0.37084(8) 0.20535(11) 0.0201(4) Uani 1 1 d . . .
C30 C 0.15676(14) 0.35765(7) 0.26704(11) 0.0195(4) Uani 1 1 d . . .
C29 C 0.12136(15) 0.28521(8) 0.35625(11) 0.0221(4) Uani 1 1 d . . .
H29A H 0.0429 0.2870 0.3218 0.027 Uiso 1 1 calc R . .
H29B H 0.1334 0.3095 0.4057 0.027 Uiso 1 1 calc R . .
C28 C 0.15412(15) 0.22350(8) 0.38249(11) 0.0227(4) Uani 1 1 d . . .
H28A H 0.0998 0.2069 0.4046 0.027 Uiso 1 1 calc R . .
H28B H 0.1511 0.2012 0.3328 0.027 Uiso 1 1 calc R . .
C27 C 0.26386(15) 0.22966(8) 0.52763(11) 0.0231(4) Uani 1 1 d . . .
H27A H 0.2126 0.2041 0.5421 0.028 Uiso 1 1 calc R . .
H27B H 0.2408 0.2696 0.5308 0.028 Uiso 1 1 calc R . .
C26 C 0.37983(15) 0.22063(8) 0.58766(11) 0.0237(4) Uani 1 1 d . . .
H26A H 0.3813 0.2239 0.6454 0.028 Uiso 1 1 calc R . .
H26B H 0.4060 0.1821 0.5800 0.028 Uiso 1 1 calc R . .
C25 C 0.55895(15) 0.26112(9) 0.63307(11) 0.0268(4) Uani 1 1 d . . .
H25A H 0.6001 0.2294 0.6194 0.032 Uiso 1 1 calc R . .
H25B H 0.5535 0.2532 0.6881 0.032 Uiso 1 1 calc R . .
C24 C 0.62035(15) 0.31685(9) 0.63647(11) 0.0264(4) Uani 1 1 d . . .
H24A H 0.5728 0.3496 0.6377 0.032 Uiso 1 1 calc R . .
H24B H 0.6858 0.3181 0.6873 0.032 Uiso 1 1 calc R . .
C22 C 0.73091(16) 0.41693(9) 0.61110(13) 0.0304(5) Uani 1 1 d . . .
H22 H 0.7008 0.4176 0.6542 0.036 Uiso 1 1 calc R . .
C21 C 0.79321(16) 0.46399(9) 0.60007(14) 0.0361(5) Uani 1 1 d . . .
H21 H 0.8041 0.4962 0.6355 0.043 Uiso 1 1 calc R . .
C20 C 0.83867(16) 0.46299(9) 0.53707(14) 0.0355(5) Uani 1 1 d . . .
H20 H 0.8808 0.4944 0.5303 0.043 Uiso 1 1 calc R . .
C19 C 0.82190(15) 0.41518(8) 0.48342(13) 0.0298(4) Uani 1 1 d . . .
H19 H 0.8528 0.4147 0.4408 0.036 Uiso 1 1 calc R . .
C34 C 0.17482(15) 0.42188(8) 0.15941(12) 0.0263(4) Uani 1 1 d . . .
H34 H 0.2066 0.4309 0.1188 0.032 Uiso 1 1 calc R . .
C33 C 0.09822(16) 0.45963(8) 0.17348(13) 0.0294(4) Uani 1 1 d . . .
H33 H 0.0783 0.4937 0.1421 0.035 Uiso 1 1 calc R . .
C32 C 0.05182(15) 0.44675(8) 0.23351(12) 0.0274(4) Uani 1 1 d . . .
H32 H 0.0006 0.4722 0.2429 0.033 Uiso 1 1 calc R . .
C31 C 0.08078(15) 0.39569(8) 0.28074(11) 0.0231(4) Uani 1 1 d . . .
H31 H 0.0490 0.3872 0.3215 0.028 Uiso 1 1 calc R . .
O14 O 0.73941(10) 0.31890(5) 0.44468(8) 0.0247(3) Uani 1 1 d . . .
O13 O 0.67013(10) 0.24588(6) 0.29144(8) 0.0255(3) Uani 1 1 d . . .
O12 O 0.47973(10) 0.29161(5) 0.16290(8) 0.0234(3) Uani 1 1 d . . .
O11 O 0.27606(10) 0.32991(5) 0.19334(7) 0.0223(3) Uani 1 1 d . . .
O10 O 0.18868(10) 0.30558(5) 0.30877(7) 0.0209(3) Uani 1 1 d . . .
O9 O 0.26237(10) 0.21712(5) 0.44446(7) 0.0215(3) Uani 1 1 d . . .
O8 O 0.44991(10) 0.26380(5) 0.57145(7) 0.0216(3) Uani 1 1 d . . .
O7 O 0.65317(10) 0.32062(5) 0.56343(7) 0.0228(3) Uani 1 1 d . . .
C5 C 0.44718(16) 0.47302(8) 0.64306(11) 0.0226(4) Uani 1 1 d . . .
H5A H 0.4048 0.4875 0.6770 0.027 Uiso 1 1 calc R . .
H5B H 0.5118 0.4520 0.6796 0.027 Uiso 1 1 calc R . .
C1 C 0.37563(15) 0.43355(8) 0.57388(11) 0.0211(4) Uani 1 1 d . . .
H1A H 0.3715 0.3949 0.5960 0.025 Uiso 1 1 calc R . .
H1B H 0.3006 0.4491 0.5499 0.025 Uiso 1 1 calc R . .
C2 C 0.42310(13) 0.38366(7) 0.46624(10) 0.0171(4) Uani 1 1 d . . .
H2 H 0.3886 0.3515 0.4803 0.020 Uiso 1 1 calc R . .
C3 C 0.46562(13) 0.37760(7) 0.39894(10) 0.0166(4) Uani 1 1 d . . .
C4 C 0.50580(14) 0.42649(7) 0.36647(11) 0.0186(4) Uani 1 1 d . . .
H4 H 0.5250 0.4210 0.3185 0.022 Uiso 1 1 calc R . .
C6 C 0.46876(13) 0.32333(7) 0.36155(11) 0.0176(4) Uani 1 1 d . . .
H6 H 0.4902 0.3234 0.3141 0.021 Uiso 1 1 calc R . .
C7 C 0.44255(14) 0.21871(7) 0.34036(11) 0.0198(4) Uani 1 1 d . . .
H7A H 0.4543 0.2273 0.2877 0.024 Uiso 1 1 calc R . .
H7B H 0.3695 0.2009 0.3267 0.024 Uiso 1 1 calc R . .
C8 C 0.53088(14) 0.17600(7) 0.39106(11) 0.0191(4) Uani 1 1 d . . .
H8A H 0.5178 0.1663 0.4429 0.023 Uiso 1 1 calc R . .
H8B H 0.6039 0.1941 0.4061 0.023 Uiso 1 1 calc R . .
C9 C 0.52908(14) 0.12063(7) 0.34100(11) 0.0204(4) Uani 1 1 d . . .
H9A H 0.4570 0.1019 0.3285 0.024 Uiso 1 1 calc R . .
H9B H 0.5374 0.1310 0.2876 0.024 Uiso 1 1 calc R . .
C10 C 0.61927(14) 0.07786(8) 0.38649(12) 0.0228(4) Uani 1 1 d . . .
H10A H 0.6254 0.0750 0.4454 0.027 Uiso 1 1 calc R . .
H10B H 0.6016 0.0396 0.3610 0.027 Uiso 1 1 calc R . .
C11 C 0.81776(14) 0.08022(7) 0.43995(11) 0.0195(4) Uani 1 1 d . . .
C12 C 1.01865(14) 0.08591(7) 0.46673(11) 0.0199(4) Uani 1 1 d . . .
C13 C 1.05471(15) 0.07842(8) 0.55421(11) 0.0224(4) Uani 1 1 d . . .
H13 H 1.0039 0.0775 0.5827 0.027 Uiso 1 1 calc R . .
C14 C 1.16742(15) 0.07245(8) 0.59731(11) 0.0215(4) Uani 1 1 d . . .
C15 C 1.24807(15) 0.07365(7) 0.55987(11) 0.0207(4) Uani 1 1 d . . .
H15 H 1.3238 0.0700 0.5908 0.025 Uiso 1 1 calc R . .
C16 C 1.20835(14) 0.08060(7) 0.47308(11) 0.0195(4) Uani 1 1 d . . .
C17 C 1.09747(14) 0.08654(7) 0.42587(11) 0.0195(4) Uani 1 1 d . . .
H17 H 1.0749 0.0909 0.3675 0.023 Uiso 1 1 calc R . .
Ni1 Ni 0.5000 0.5000 0.5000 0.01623(8) Uani 1 2 d S T P
N1 N 0.42934(11) 0.43110(6) 0.50920(9) 0.0174(3) Uani 1 1 d . . .
N2 N 0.51766(12) 0.47842(6) 0.39910(9) 0.0193(3) Uani 1 1 d . . .
N3 N 0.44489(12) 0.27288(6) 0.38613(9) 0.0191(3) Uani 1 1 d . . .
N4 N 0.90703(12) 0.09501(7) 0.41722(10) 0.0237(3) Uani 1 1 d . . .
N5 N 1.20396(13) 0.06465(7) 0.68988(10) 0.0286(4) Uani 1 1 d . . .
N6 N 1.29016(13) 0.08108(6) 0.42879(10) 0.0238(3) Uani 1 1 d . . .
O1 O 0.72386(10) 0.09872(5) 0.38006(8) 0.0243(3) Uani 1 1 d . . .
O2 O 0.82120(10) 0.05447(5) 0.50347(8) 0.0234(3) Uani 1 1 d . . .
O3 O 1.13412(12) 0.06253(8) 0.72307(9) 0.0497(4) Uani 1 1 d . . .
O4 O 1.30276(13) 0.06199(10) 0.72931(10) 0.0680(6) Uani 1 1 d . . .
O5 O 1.38859(10) 0.07382(6) 0.47119(9) 0.0335(3) Uani 1 1 d . . .
O6 O 1.25516(11) 0.08859(6) 0.35192(8) 0.0305(3) Uani 1 1 d . . .
C43 C 0.14508(18) 0.42789(10) 0.65905(13) 0.0389(5) Uani 1 1 d . . .
H43A H 0.1701 0.4660 0.6502 0.058 Uiso 1 1 calc GR . .
H43B H 0.2037 0.4082 0.7025 0.058 Uiso 1 1 calc GR . .
H43C H 0.0808 0.4314 0.6761 0.058 Uiso 1 1 calc GR . .
C42 C 0.11607(16) 0.39491(9) 0.58161(13) 0.0300(5) Uani 1 1 d . . .
H3 H 0.4254(17) 0.2699(9) 0.4294(14) 0.036 Uiso 1 1 d R . .
H4A H 0.8936(17) 0.1106(9) 0.3694(14) 0.036 Uiso 1 1 d R . .
N7 N 0.09395(15) 0.36918(9) 0.52059(13) 0.0451(5) Uani 1 1 d . . .
Cl1 Cl 0.40842(4) 0.34647(2) 0.74953(3) 0.02440(11) 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'
Cl Cl 0.1484 0.1585 '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
C22 C23 C18 119.51(17) . .
O7 C23 C18 115.88(15) . .
O7 C23 C22 124.61(17) . .
C19 C18 C23 119.75(17) . .
O14 C18 C23 115.52(16) . .
O14 C18 C19 124.72(17) . .
H41A C41 H41B 108.5 . .
C40 C41 H41A 110.2 . .
C40 C41 H41B 110.2 . .
O14 C41 H41A 110.2 . .
O14 C41 H41B 110.2 . .
O14 C41 C40 107.75(15) . .
C41 C40 H40A 109.0 . .
C41 C40 H40B 109.0 . .
H40A C40 H40B 107.8 . .
O13 C40 C41 112.94(15) . .
O13 C40 H40A 109.0 . .
O13 C40 H40B 109.0 . .
H39A C39 H39B 108.3 . .
C38 C39 H39A 109.9 . .
C38 C39 H39B 109.9 . .
O13 C39 H39A 109.9 . .
O13 C39 H39B 109.9 . .
O13 C39 C38 108.81(14) . .
C39 C38 H38A 109.8 . .
C39 C38 H38B 109.8 . .
H38A C38 H38B 108.3 . .
O12 C38 C39 109.19(15) . .
O12 C38 H38A 109.8 . .
O12 C38 H38B 109.8 . .
H37A C37 H37B 108.3 . .
C36 C37 H37A 109.8 . .
C36 C37 H37B 109.8 . .
O12 C37 H37A 109.8 . .
O12 C37 H37B 109.8 . .
O12 C37 C36 109.27(15) . .
C37 C36 H36A 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
O11 C36 C37 109.68(15) . .
O11 C36 H36A 109.7 . .
O11 C36 H36B 109.7 . .
C34 C35 C30 119.53(16) . .
O11 C35 C30 116.12(15) . .
O11 C35 C34 124.32(16) . .
C31 C30 C35 119.57(16) . .
O10 C30 C35 115.98(15) . .
O10 C30 C31 124.42(16) . .
H29A C29 H29B 108.4 . .
C28 C29 H29A 110.1 . .
C28 C29 H29B 110.1 . .
O10 C29 H29A 110.1 . .
O10 C29 H29B 110.1 . .
O10 C29 C28 108.16(14) . .
C29 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
O9 C28 C29 114.52(15) . .
O9 C28 H28A 108.6 . .
O9 C28 H28B 108.6 . .
H27A C27 H27B 108.4 . .
C26 C27 H27A 110.0 . .
C26 C27 H27B 110.0 . .
O9 C27 H27A 110.0 . .
O9 C27 H27B 110.0 . .
O9 C27 C26 108.30(14) . .
C27 C26 H26A 110.0 . .
C27 C26 H26B 110.0 . .
H26A C26 H26B 108.4 . .
O8 C26 C27 108.39(14) . .
O8 C26 H26A 110.0 . .
O8 C26 H26B 110.0 . .
H25A C25 H25B 108.0 . .
C24 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
O8 C25 H25A 109.4 . .
O8 C25 H25B 109.4 . .
O8 C25 C24 111.11(15) . .
C25 C24 H24A 109.9 . .
C25 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
O7 C24 C25 108.89(15) . .
O7 C24 H24A 109.9 . .
O7 C24 H24B 109.9 . .
C23 C22 H22 119.9 . .
C23 C22 C21 120.14(19) . .
C21 C22 H22 119.9 . .
C22 C21 H21 119.9 . .
C20 C21 C22 120.17(19) . .
C20 C21 H21 119.9 . .
C21 C20 H20 119.9 . .
C21 C20 C19 120.26(19) . .
C19 C20 H20 119.9 . .
C18 C19 C20 120.16(19) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C35 C34 H34 119.8 . .
C35 C34 C33 120.41(18) . .
C33 C34 H34 119.8 . .
C34 C33 H33 120.0 . .
C32 C33 C34 120.06(18) . .
C32 C33 H33 120.0 . .
C33 C32 H32 119.8 . .
C33 C32 C31 120.44(18) . .
C31 C32 H32 119.8 . .
C30 C31 C32 119.99(17) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C18 O14 C41 116.76(14) . .
C39 O13 C40 112.60(13) . .
C37 O12 C38 111.37(14) . .
C35 O11 C36 115.20(13) . .
C30 O10 C29 115.99(13) . .
C27 O9 C28 112.49(13) . .
C26 O8 C25 110.57(13) . .
C23 O7 C24 116.27(14) . .
H5A C5 H5B 108.6 . .
C1 C5 H5A 110.4 . .
C1 C5 H5B 110.4 . .
N2 C5 H5A 110.4 3_666 .
N2 C5 H5B 110.4 3_666 .
N2 C5 C1 106.58(14) 3_666 .
C5 C1 H1A 110.5 . .
C5 C1 H1B 110.5 . .
H1A C1 H1B 108.6 . .
N1 C1 C5 106.38(13) . .
N1 C1 H1A 110.5 . .
N1 C1 H1B 110.5 . .
C3 C2 H2 117.9 . .
N1 C2 H2 117.9 . .
N1 C2 C3 124.12(15) . .
C4 C3 C2 121.15(15) . .
C6 C3 C2 121.50(15) . .
C6 C3 C4 117.35(15) . .
C3 C4 H4 117.7 . .
N2 C4 C3 124.56(15) . .
N2 C4 H4 117.7 . .
C3 C6 H6 116.5 . .
N3 C6 C3 127.00(16) . .
N3 C6 H6 116.5 . .
H7A C7 H7B 107.9 . .
C8 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
N3 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
N3 C7 C8 112.14(14) . .
C7 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C7 C8 C9 111.15(14) . .
H8A C8 H8B 108.0 . .
C9 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C8 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C10 C9 C8 113.51(15) . .
C10 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C9 C10 H10A 110.1 . .
C9 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
O1 C10 C9 107.89(14) . .
O1 C10 H10A 110.1 . .
O1 C10 H10B 110.1 . .
O1 C11 N4 109.03(15) . .
O2 C11 N4 126.15(17) . .
O2 C11 O1 124.82(15) . .
C13 C12 C17 119.24(16) . .
C13 C12 N4 123.22(15) . .
N4 C12 C17 117.51(16) . .
C12 C13 H13 120.8 . .
C14 C13 C12 118.36(16) . .
C14 C13 H13 120.8 . .
C13 C14 C15 124.38(16) . .
C13 C14 N5 117.56(15) . .
C15 C14 N5 118.07(16) . .
C14 C15 H15 122.4 . .
C14 C15 C16 115.19(16) . .
C16 C15 H15 122.4 . .
C15 C16 N6 117.97(15) . .
C17 C16 C15 123.76(16) . .
C17 C16 N6 118.27(15) . .
C12 C17 H17 120.5 . .
C16 C17 C12 119.07(16) . .
C16 C17 H17 120.5 . .
N1 Ni1 N1 180.0 . 3_666
N1 Ni1 N2 86.32(6) 3_666 .
N1 Ni1 N2 93.69(6) 3_666 3_666
N1 Ni1 N2 86.31(6) . 3_666
N1 Ni1 N2 93.68(6) . .
N2 Ni1 N2 180.0 3_666 .
C1 N1 Ni1 113.09(11) . .
C2 N1 C1 119.36(14) . .
C2 N1 Ni1 127.54(12) . .
C5 N2 Ni1 113.11(11) 3_666 .
C4 N2 C5 120.06(14) . 3_666
C4 N2 Ni1 126.78(12) . .
C6 N3 C7 123.74(15) . .
C6 N3 H3 121.0(15) . .
C7 N3 H3 115.2(15) . .
C11 N4 C12 125.01(15) . .
C11 N4 H4A 117.3(15) . .
C12 N4 H4A 117.7(15) . .
O3 N5 C14 118.63(16) . .
O3 N5 O4 122.78(16) . .
O4 N5 C14 118.57(15) . .
O5 N6 C16 117.74(15) . .
O5 N6 O6 124.26(15) . .
O6 N6 C16 118.00(14) . .
C11 O1 C10 116.36(13) . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
N7 C42 C43 179.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23 C18 1.404(3) .
C23 C22 1.387(3) .
C23 O7 1.371(2) .
C18 C19 1.382(3) .
C18 O14 1.370(2) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C40 1.499(3) .
C41 O14 1.434(2) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 O13 1.424(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C38 1.492(3) .
C39 O13 1.417(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 O12 1.420(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C36 1.491(3) .
C37 O12 1.415(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 O11 1.433(2) .
C35 C30 1.404(2) .
C35 C34 1.383(2) .
C35 O11 1.374(2) .
C30 C31 1.381(2) .
C30 O10 1.375(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C28 1.500(2) .
C29 O10 1.438(2) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 O9 1.424(2) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C26 1.492(2) .
C27 O9 1.424(2) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 O8 1.422(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C24 1.490(3) .
C25 O8 1.423(2) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 O7 1.432(2) .
C22 H22 0.9300 .
C22 C21 1.390(3) .
C21 H21 0.9300 .
C21 C20 1.373(3) .
C20 H20 0.9300 .
C20 C19 1.390(3) .
C19 H19 0.9300 .
C34 H34 0.9300 .
C34 C33 1.386(3) .
C33 H33 0.9300 .
C33 C32 1.368(3) .
C32 H32 0.9300 .
C32 C31 1.393(3) .
C31 H31 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C1 1.510(2) .
C5 N2 1.472(2) 3_666
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C1 N1 1.474(2) .
C2 H2 0.9300 .
C2 C3 1.422(2) .
C2 N1 1.294(2) .
C3 C4 1.419(2) .
C3 C6 1.402(2) .
C4 H4 0.9300 .
C4 N2 1.299(2) .
C6 H6 0.9300 .
C6 N3 1.300(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.516(2) .
C7 N3 1.457(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.521(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.506(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 O1 1.456(2) .
C11 N4 1.363(2) .
C11 O1 1.343(2) .
C11 O2 1.210(2) .
C12 C13 1.395(2) .
C12 C17 1.400(2) .
C12 N4 1.397(2) .
C13 H13 0.9300 .
C13 C14 1.377(2) .
C14 C15 1.379(2) .
C14 N5 1.477(2) .
C15 H15 0.9300 .
C15 C16 1.382(2) .
C16 C17 1.371(2) .
C16 N6 1.476(2) .
C17 H17 0.9300 .
Ni1 N1 1.8526(14) 3_666
Ni1 N1 1.8526(14) .
Ni1 N2 1.8566(14) 3_666
Ni1 N2 1.8567(14) .
N2 C5 1.472(2) 3_666
N3 H3 0.85(2) .
N4 H4A 0.84(2) .
N5 O3 1.2041(19) .
N5 O4 1.208(2) .
N6 O5 1.2241(19) .
N6 O6 1.2281(19) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C43 C42 1.442(3) .
C42 N7 1.134(3) .
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_4
C23 C18 C19 C20 -0.5(3) . .
C23 C18 O14 C41 -168.40(15) . .
C23 C22 C21 C20 -0.6(3) . .
C18 C23 C22 C21 0.0(3) . .
C18 C23 O7 C24 170.94(15) . .
C41 C40 O13 C39 92.77(18) . .
C40 C41 O14 C18 172.12(14) . .
C39 C38 O12 C37 178.44(15) . .
C38 C39 O13 C40 178.28(15) . .
C37 C36 O11 C35 -173.18(14) . .
C36 C37 O12 C38 -173.53(15) . .
C35 C30 C31 C32 0.0(3) . .
C35 C30 O10 C29 -165.39(15) . .
C35 C34 C33 C32 0.5(3) . .
C30 C35 C34 C33 -0.5(3) . .
C30 C35 O11 C36 164.99(15) . .
C29 C28 O9 C27 79.63(18) . .
C28 C29 O10 C30 168.97(14) . .
C27 C26 O8 C25 173.60(14) . .
C26 C27 O9 C28 178.92(14) . .
C25 C24 O7 C23 -178.32(14) . .
C24 C25 O8 C26 -159.94(15) . .
C22 C23 C18 C19 0.5(3) . .
C22 C23 C18 O14 179.09(16) . .
C22 C23 O7 C24 -9.3(2) . .
C22 C21 C20 C19 0.6(3) . .
C21 C20 C19 C18 0.0(3) . .
C19 C18 O14 C41 10.1(2) . .
C34 C35 C30 C31 0.3(3) . .
C34 C35 C30 O10 178.75(15) . .
C34 C35 O11 C36 -13.0(2) . .
C34 C33 C32 C31 -0.2(3) . .
C33 C32 C31 C30 -0.1(3) . .
C31 C30 O10 C29 13.0(2) . .
O14 C18 C19 C20 -178.96(17) . .
O14 C41 C40 O13 71.99(18) . .
O13 C39 C38 O12 67.79(19) . .
O12 C37 C36 O11 -76.16(19) . .
O11 C35 C30 C31 -177.74(15) . .
O11 C35 C30 O10 0.7(2) . .
O11 C35 C34 C33 177.35(16) . .
O10 C30 C31 C32 -178.32(16) . .
O10 C29 C28 O9 69.53(18) . .
O9 C27 C26 O8 67.13(18) . .
O8 C25 C24 O7 -73.88(18) . .
O7 C23 C18 C19 -179.71(16) . .
O7 C23 C18 O14 -1.1(2) . .
O7 C23 C22 C21 -179.74(17) . .
C5 C1 N1 C2 147.13(15) . .
C5 C1 N1 Ni1 -32.96(17) . .
C2 C3 C4 N2 7.0(3) . .
C2 C3 C6 N3 -6.6(3) . .
C3 C2 N1 C1 175.91(15) . .
C3 C2 N1 Ni1 -4.0(2) . .
C3 C4 N2 C5 -175.81(16) . 3_666
C3 C4 N2 Ni1 6.8(3) . .
C3 C6 N3 C7 175.49(16) . .
C4 C3 C6 N3 173.87(16) . .
C6 C3 C4 N2 -173.53(16) . .
C7 C8 C9 C10 176.89(14) . .
C8 C7 N3 C6 115.83(18) . .
C8 C9 C10 O1 -77.04(18) . .
C9 C10 O1 C11 156.23(14) . .
C12 C13 C14 C15 0.4(3) . .
C12 C13 C14 N5 179.91(15) . .
C13 C12 C17 C16 -0.9(2) . .
C13 C12 N4 C11 -21.6(3) . .
C13 C14 C15 C16 -0.9(3) . .
C13 C14 N5 O3 1.7(3) . .
C13 C14 N5 O4 -176.68(19) . .
C14 C15 C16 C17 0.6(3) . .
C14 C15 C16 N6 -178.81(15) . .
C15 C14 N5 O3 -178.75(18) . .
C15 C14 N5 O4 2.9(3) . .
C15 C16 C17 C12 0.3(3) . .
C15 C16 N6 O5 1.8(2) . .
C15 C16 N6 O6 -178.37(15) . .
C17 C12 C13 C14 0.6(3) . .
C17 C12 N4 C11 160.76(17) . .
C17 C16 N6 O5 -177.63(16) . .
C17 C16 N6 O6 2.2(2) . .
N1 C2 C3 C4 -8.4(3) . .
N1 C2 C3 C6 172.06(16) . .
N1 Ni1 N2 C5 168.36(12) . 3_666
N1 Ni1 N2 C5 -11.64(12) 3_666 3_666
N1 Ni1 N2 C4 165.92(15) 3_666 .
N1 Ni1 N2 C4 -14.08(15) . .
N2 C5 C1 N1 40.00(18) 3_666 .
N2 Ni1 N1 C1 12.87(12) 3_666 .
N2 Ni1 N1 C1 -167.13(12) . .
N2 Ni1 N1 C2 12.77(15) . .
N2 Ni1 N1 C2 -167.23(15) 3_666 .
N3 C7 C8 C9 -178.28(14) . .
N4 C11 O1 C10 169.62(14) . .
N4 C12 C13 C14 -177.03(17) . .
N4 C12 C17 C16 176.85(16) . .
N5 C14 C15 C16 179.50(15) . .
N6 C16 C17 C12 179.72(15) . .
O1 C11 N4 C12 175.90(16) . .
O2 C11 N4 C12 -4.3(3) . .
O2 C11 O1 C10 -10.2(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139173589
