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#$Date: 2025-07-06 20:07:53 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718029.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_7718029
loop_
_publ_author_name
'Tziotzi, Thomais G.'
'Agapaki, Eleftheria'
'Charkiolakis, Emmanouil K.'
'Gracia, David'
'Ubach I Cervera, Marc'
'Dalgarno, Scott J.'
'Evangelisti, Marco'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 Dodecanuclear [NiII8Ln₄] clusters and rings of corner-sharing
 {NiII2Ln₂} cubanes (Ln = Dy, Gd, Y); magnetic and
 magnetothermal properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4664
_journal_page_last               4671
_journal_paper_doi               10.1039/d5dt00175g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C80 H100 N8 Ni8 O36 Y4, 10[H2O]'
_chemical_formula_sum            'C80 H120 N8 Ni8 O46 Y4'
_chemical_formula_weight         2755.15
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9054(7)
_cell_length_b                   19.9035(6)
_cell_length_c                   26.4714(8)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.19
_cell_volume                     10798.1(6)
_computing_cell_refinement       'SAINT Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0857
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         2.261
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.571
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8872.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         13988
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0528
_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)+(0.0456P)²+23.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7166
_reflns_number_total             13988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00175g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7718028--7718030.cif.'
_cod_database_code               7718029
_shelx_shelxl_version_number     2014/7
_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   0.435
_shelx_estimated_absorpt_t_min   0.344
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C30-C31 = C29-C31
 1.54 with sigma of 0.02
 N3-C30 = N3-C29
 1.45 with sigma of 0.02
 C34-C32 = C33-C32 = C12-C10 = C11-C10
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C35, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, O17, O19, C33, O16, O18, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C29, C31, C30, O13, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: H31A(0.6) H31B(0.6) H31C(0.4) H31D(0.4) O5(0.5) O7(0.5) O17(0.5)
 O19(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C29(0.6) H29A(0.6) H29B(0.6)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) O6(0.5) O8(0.5) O16(0.5) O18(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C30(0.4) H30A(0.4) H30B(0.4) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5)
5.a Rotating group:
 O3(H3A,H3B), O15(H15A,H15B)
5.b Ternary CH refined with riding coordinates:
 O4(H4), O11(H11), O14(H14), O20(H20)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C20(H20A,H20B), C21(H21A,H21B), C31(H31A,H31B),
 C31(H31C,H31D), C42(H42A,H42B), C43(H43A,H43B), C29(H29A,H29B), C30(H30A,H30B)
5.d Me refined with riding coordinates:
 C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C11(H11A,H11B,H11C), C34(H34A,H34B,
 H34C)
5.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4A), C5(H5), C7(H7), C14(H14A), C15(H15), C16(H16),
 C17(H17), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C36(H36),
  C37(H37), C38(H38), C39(H39), C41(H41)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Y1 Y 0.59138(2) 0.48387(2) 0.78268(2) 0.04497(12) Uani 1 1 d . . . . .
Y2 Y 0.40689(2) 0.67833(2) 0.72551(2) 0.05170(14) Uani 1 1 d . . . . .
Ni1 Ni 0.47304(4) 0.36968(3) 0.80094(3) 0.0621(2) Uani 1 1 d . . . . .
Ni2 Ni 0.28538(3) 0.56844(3) 0.74172(3) 0.0602(2) Uani 1 1 d . . . . .
Ni3 Ni 0.31697(3) 0.59576(4) 0.63284(3) 0.0636(2) Uani 1 1 d . . . . .
Ni4 Ni 0.49726(3) 0.79223(3) 0.80901(4) 0.0854(3) Uani 1 1 d . . . . .
O1 O 0.51005(18) 0.35996(18) 0.87491(13) 0.0701(10) Uani 1 1 d . . . . .
O2 O 0.43736(16) 0.37031(14) 0.72313(12) 0.0559(8) Uani 1 1 d . . . . .
O3 O 0.61341(17) 0.43946(17) 0.86838(12) 0.0645(10) Uani 1 1 d . . . . .
H3A H 0.6263 0.4715 0.8902 0.097 Uiso 1 1 d R U . . .
H3B H 0.5774 0.4254 0.8764 0.097 Uiso 1 1 d R U . . .
O4 O 0.48504(14) 0.47255(14) 0.79578(11) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.4749 0.4988 0.8250 0.071 Uiso 1 1 calc R U . . .
O9 O 0.26080(17) 0.62206(18) 0.79798(13) 0.0661(10) Uani 1 1 d . . . . .
O10 O 0.30204(15) 0.51486(17) 0.67929(14) 0.0653(10) Uani 1 1 d . . . . .
O11 O 0.38500(14) 0.57911(14) 0.76474(12) 0.0479(8) Uani 1 1 d . . . . .
H11 H 0.4017 0.5769 0.8024 0.072 Uiso 1 1 calc R U . . .
O12 O 0.32590(18) 0.53917(19) 0.57335(14) 0.0761(11) Uani 1 1 d . . . . .
O13 O 0.29768(14) 0.64988(16) 0.69469(13) 0.0572(8) Uani 1 1 d . U . . .
O14 O 0.41153(14) 0.58312(14) 0.67231(12) 0.0497(8) Uani 1 1 d . . . . .
H14 H 0.4453 0.5852 0.6508 0.075 Uiso 1 1 calc R U . . .
O15 O 0.34484(15) 0.72246(16) 0.78532(13) 0.0623(9) Uani 1 1 d . . . . .
H15A H 0.3243 0.6900 0.7972 0.093 Uiso 1 1 d R U . . .
H15B H 0.3711 0.7379 0.8123 0.093 Uiso 1 1 d R U . . .
O20 O 0.48939(14) 0.68937(14) 0.79744(13) 0.0545(8) Uani 1 1 d . . . . .
H20 H 0.4835 0.6629 0.8278 0.082 Uiso 1 1 calc R U . . .
O21 O 0.56677(16) 0.79171(16) 0.76320(17) 0.0772(12) Uani 1 1 d . . . . .
O22 O 0.42760(19) 0.80516(18) 0.84903(16) 0.0829(12) Uani 1 1 d . . . . .
N1 N 0.4428(2) 0.27473(19) 0.79517(16) 0.0588(11) Uani 1 1 d . . . . .
N2 N 0.1934(2) 0.5399(2) 0.71645(18) 0.0637(12) Uani 1 1 d . . . . .
N3 N 0.2294(2) 0.6283(3) 0.5979(2) 0.0908(16) Uani 1 1 d D U . . .
N4 N 0.5278(2) 0.8869(2) 0.8218(2) 0.0828(16) Uani 1 1 d . . . . .
C1 C 0.5070(3) 0.3061(3) 0.9030(2) 0.0680(14) Uani 1 1 d . U . . .
C2 C 0.5359(4) 0.3077(4) 0.9557(2) 0.106(2) Uani 1 1 d . U . . .
H2 H 0.5578 0.3467 0.9698 0.127 Uiso 1 1 calc R U . . .
C3 C 0.5326(4) 0.2529(4) 0.9870(3) 0.121(3) Uani 1 1 d . U . . .
H3 H 0.5541 0.2552 1.0217 0.145 Uiso 1 1 calc R U . . .
C4 C 0.4994(3) 0.1953(4) 0.9700(3) 0.099(2) Uani 1 1 d . U . . .
H4A H 0.4965 0.1593 0.9924 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4717(3) 0.1927(3) 0.9207(2) 0.0816(16) Uani 1 1 d . U . . .
H5 H 0.4491 0.1533 0.9083 0.098 Uiso 1 1 calc R U . . .
C6 C 0.4740(3) 0.2456(3) 0.8857(2) 0.0677(13) Uani 1 1 d . U . . .
C7 C 0.4429(3) 0.2338(3) 0.8314(2) 0.0643(14) Uani 1 1 d . . . . .
H7 H 0.4215 0.1925 0.8232 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4134(3) 0.2549(3) 0.7421(2) 0.0740(17) Uani 1 1 d . . . . .
H8A H 0.3764 0.2247 0.7424 0.089 Uiso 1 1 calc R U . . .
H8B H 0.4456 0.2309 0.7266 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3902(3) 0.3173(2) 0.7106(2) 0.0682(15) Uani 1 1 d . . . . .
H9A H 0.3839 0.3068 0.6738 0.082 Uiso 1 1 calc R U . . .
H9B H 0.3482 0.3320 0.7180 0.082 Uiso 1 1 calc R U . . .
C10 C 0.3285(3) 0.4301(3) 0.8073(2) 0.0650(15) Uani 1 1 d D . . . .
C13 C 0.2039(3) 0.6204(2) 0.8122(2) 0.0597(13) Uani 1 1 d . . . . .
C14 C 0.1963(3) 0.6564(3) 0.8564(2) 0.0794(17) Uani 1 1 d . . . . .
H14A H 0.2318 0.6812 0.8745 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1384(4) 0.6563(3) 0.8743(3) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.1349 0.6815 0.9037 0.106 Uiso 1 1 calc R U . . .
C16 C 0.0854(3) 0.6192(3) 0.8489(3) 0.090(2) Uani 1 1 d . . . . .
H16 H 0.0464 0.6176 0.8615 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0911(3) 0.5858(3) 0.8059(3) 0.0793(18) Uani 1 1 d . . . . .
H17 H 0.0544 0.5624 0.7881 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1485(2) 0.5837(2) 0.7860(2) 0.0633(14) Uani 1 1 d . . . . .
C19 C 0.1466(3) 0.5467(3) 0.7390(2) 0.0660(15) Uani 1 1 d . . . . .
H19 H 0.1069 0.5260 0.7241 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1854(3) 0.5003(3) 0.6681(2) 0.0845(19) Uani 1 1 d . . . . .
H20A H 0.1710 0.5298 0.6384 0.101 Uiso 1 1 calc R U . . .
H20B H 0.1521 0.4656 0.6679 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2498(3) 0.4678(3) 0.6642(3) 0.0816(19) Uani 1 1 d . . . . .
H21A H 0.2571 0.4282 0.6866 0.098 Uiso 1 1 calc R U . . .
H21B H 0.2486 0.4531 0.6287 0.098 Uiso 1 1 calc R U . . .
C22 C 0.2813(3) 0.5326(3) 0.5300(2) 0.0754(16) Uani 1 1 d . . . . .
C23 C 0.2937(3) 0.4858(4) 0.4937(2) 0.096(2) Uani 1 1 d . . . . .
H23 H 0.3323 0.4603 0.5008 0.115 Uiso 1 1 calc R U . . .
C24 C 0.2508(4) 0.4765(4) 0.4478(3) 0.122(3) Uani 1 1 d . . . . .
H24 H 0.2600 0.4437 0.4246 0.146 Uiso 1 1 calc R U . . .
C25 C 0.1949(4) 0.5137(5) 0.4351(3) 0.115(3) Uani 1 1 d . . . . .
H25 H 0.1667 0.5080 0.4030 0.137 Uiso 1 1 calc R U . . .
C26 C 0.1813(3) 0.5589(4) 0.4696(3) 0.100(2) Uani 1 1 d . . . . .
H26 H 0.1424 0.5837 0.4612 0.120 Uiso 1 1 calc R U . . .
C27 C 0.2228(3) 0.5705(3) 0.5175(2) 0.0786(17) Uani 1 1 d . . . . .
C28 C 0.2017(3) 0.6167(4) 0.5518(3) 0.093(2) Uani 1 1 d . . . . .
H28 H 0.1634 0.6410 0.5390 0.112 Uiso 1 1 calc R U . . .
C31 C 0.2456(3) 0.6965(3) 0.6773(2) 0.0783(16) Uani 1 1 d D U . . .
H31A H 0.2628 0.7372 0.6641 0.094 Uiso 0.6 1 calc R U P A 1
H31B H 0.2250 0.7092 0.7061 0.094 Uiso 0.6 1 calc R U P A 1
H31C H 0.2606 0.7415 0.6891 0.094 Uiso 0.4 1 calc R U P B 2
H31D H 0.2092 0.6850 0.6940 0.094 Uiso 0.4 1 calc R U P B 2
C32 C 0.3903(3) 0.7309(3) 0.6024(2) 0.0734(14) Uani 1 1 d D U . . .
C35 C 0.4248(3) 0.8542(3) 0.8814(2) 0.0786(15) Uani 1 1 d . U . . .
C36 C 0.3763(3) 0.8515(3) 0.9113(2) 0.0865(16) Uani 1 1 d . U . . .
H36 H 0.3468 0.8153 0.9070 0.104 Uiso 1 1 calc R U . . .
C37 C 0.3710(4) 0.9012(4) 0.9472(3) 0.1012(19) Uani 1 1 d . U . . .
H37 H 0.3380 0.8986 0.9666 0.121 Uiso 1 1 calc R U . . .
C38 C 0.4143(4) 0.9544(4) 0.9544(3) 0.102(2) Uani 1 1 d . U . . .
H38 H 0.4109 0.9874 0.9791 0.123 Uiso 1 1 calc R U . . .
C39 C 0.4623(3) 0.9597(3) 0.9259(3) 0.0952(18) Uani 1 1 d . U . . .
H39 H 0.4917 0.9960 0.9315 0.114 Uiso 1 1 calc R U . . .
C40 C 0.4679(3) 0.9107(3) 0.8882(3) 0.0791(15) Uani 1 1 d . U . . .
C41 C 0.5158(3) 0.9233(3) 0.8586(3) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.5413 0.9622 0.8666 0.098 Uiso 1 1 calc R U . . .
C42 C 0.5785(3) 0.9052(3) 0.7925(3) 0.096(2) Uani 1 1 d . . . . .
H42A H 0.6097 0.9362 0.8130 0.115 Uiso 1 1 calc R U . . .
H42B H 0.5582 0.9281 0.7606 0.115 Uiso 1 1 calc R U . . .
C43 C 0.6137(3) 0.8432(3) 0.7799(3) 0.095(2) Uani 1 1 d . . . . .
H43A H 0.6378 0.8533 0.7526 0.114 Uiso 1 1 calc R U . . .
H43B H 0.6449 0.8282 0.8104 0.114 Uiso 1 1 calc R U . . .
O5 O 0.3786(3) 0.3878(3) 0.8269(2) 0.0541(16) Uani 0.5 1 d . . P C 1
O7 O 0.3287(3) 0.4590(3) 0.7666(3) 0.0470(15) Uani 0.5 1 d . . P C 1
O17 O 0.3693(3) 0.7023(3) 0.6334(3) 0.0512(15) Uani 0.5 1 d . U P D 1
O19 O 0.4430(3) 0.7727(3) 0.6110(3) 0.0565(16) Uani 0.5 1 d . U P D 1
C12 C 0.2741(6) 0.4296(8) 0.8343(5) 0.098(5) Uani 0.5 1 d D . P C 1
H12A H 0.2858 0.4032 0.8656 0.147 Uiso 0.5 1 calc R U P C 1
H12B H 0.2642 0.4752 0.8430 0.147 Uiso 0.5 1 calc R U P C 1
H12C H 0.2362 0.4099 0.8122 0.147 Uiso 0.5 1 calc R U P C 1
C29 C 0.1953(4) 0.6637(5) 0.6349(4) 0.073(2) Uani 0.6 1 d D U P E 1
H29A H 0.1691 0.6315 0.6501 0.088 Uiso 0.6 1 calc R U P E 1
H29B H 0.1660 0.6980 0.6166 0.088 Uiso 0.6 1 calc R U P E 1
C33 C 0.3638(6) 0.7234(7) 0.5432(4) 0.091(4) Uani 0.5 1 d D U P D 1
H33A H 0.3888 0.7520 0.5246 0.137 Uiso 0.5 1 calc R U P D 1
H33B H 0.3680 0.6770 0.5332 0.137 Uiso 0.5 1 calc R U P D 1
H33C H 0.3182 0.7364 0.5352 0.137 Uiso 0.5 1 calc R U P D 1
O6 O 0.3640(4) 0.4227(4) 0.7804(3) 0.065(2) Uani 0.5 1 d . . P C 2
O8 O 0.2869(4) 0.4864(4) 0.8010(3) 0.074(2) Uani 0.5 1 d . . P C 2
O16 O 0.3492(4) 0.6780(4) 0.5897(4) 0.095(2) Uani 0.5 1 d . U P D 2
O18 O 0.3990(4) 0.7388(4) 0.6518(3) 0.081(2) Uani 0.5 1 d . U P D 2
C11 C 0.3148(9) 0.3854(8) 0.8502(6) 0.117(5) Uani 0.5 1 d D . P C 2
H11A H 0.2816 0.4060 0.8661 0.176 Uiso 0.5 1 calc R U P C 2
H11B H 0.2995 0.3419 0.8362 0.176 Uiso 0.5 1 calc R U P C 2
H11C H 0.3545 0.3796 0.8759 0.176 Uiso 0.5 1 calc R U P C 2
C30 C 0.2200(9) 0.6994(8) 0.6196(5) 0.108(5) Uani 0.4 1 d D U P E 2
H30A H 0.2442 0.7329 0.6038 0.130 Uiso 0.4 1 calc R U P E 2
H30B H 0.1737 0.7118 0.6123 0.130 Uiso 0.4 1 calc R U P E 2
C34 C 0.4113(11) 0.7717(9) 0.5669(6) 0.166(8) Uani 0.5 1 d D U P D 2
H34A H 0.3974 0.7530 0.5326 0.249 Uiso 0.5 1 calc R U P D 2
H34B H 0.3928 0.8162 0.5681 0.249 Uiso 0.5 1 calc R U P D 2
H34C H 0.4586 0.7747 0.5750 0.249 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Y Y -2.7962 3.5667 '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
O2 Y1 Y2 165.32(8) 2_656 2_656 ?
O2 Y1 O3 72.78(11) 2_656 . ?
O2 Y1 O4 74.33(10) 2_656 2_656 ?
O2 Y1 O10 119.62(11) 2_656 2_656 ?
O2 Y1 O11 144.47(11) 2_656 2_656 ?
O2 Y1 O7 87.8(2) 2_656 2_656 ?
O2 Y1 O6 66.0(2) 2_656 2_656 ?
O3 Y1 Y2 114.80(8) . 2_656 ?
O3 Y1 O6 116.3(2) . 2_656 ?
O4 Y1 Y2 93.33(7) 2_656 2_656 ?
O4 Y1 Y2 97.16(7) . 2_656 ?
O4 Y1 O2 71.06(11) . 2_656 ?
O4 Y1 O3 80.44(11) . . ?
O4 Y1 O3 140.06(11) 2_656 . ?
O4 Y1 O4 67.82(12) . 2_656 ?
O4 Y1 O10 144.88(12) . 2_656 ?
O4 Y1 O11 77.72(10) 2_656 2_656 ?
O4 Y1 O11 117.36(10) . 2_656 ?
O4 Y1 O7 149.44(19) . 2_656 ?
O4 Y1 O6 124.7(2) . 2_656 ?
O4 Y1 O6 68.2(2) 2_656 2_656 ?
O10 Y1 Y2 75.06(8) 2_656 2_656 ?
O10 Y1 O3 72.58(12) 2_656 . ?
O10 Y1 O4 145.38(12) 2_656 2_656 ?
O10 Y1 O11 74.79(11) 2_656 2_656 ?
O10 Y1 O7 64.92(19) 2_656 2_656 ?
O10 Y1 O6 88.0(2) 2_656 2_656 ?
O11 Y1 Y2 33.87(7) 2_656 2_656 ?
O11 Y1 O3 140.66(11) 2_656 . ?
O11 Y1 O6 83.54(19) 2_656 2_656 ?
O14 Y1 Y2 34.72(8) 2_656 2_656 ?
O14 Y1 O2 145.83(12) 2_656 2_656 ?
O14 Y1 O3 81.19(11) 2_656 . ?
O14 Y1 O4 83.28(10) 2_656 . ?
O14 Y1 O4 116.82(10) 2_656 2_656 ?
O14 Y1 O10 70.90(11) 2_656 2_656 ?
O14 Y1 O11 67.71(11) 2_656 2_656 ?
O14 Y1 O7 123.7(2) 2_656 2_656 ?
O14 Y1 O6 147.7(2) 2_656 2_656 ?
O7 Y1 Y2 99.33(17) 2_656 2_656 ?
O7 Y1 O3 114.89(17) 2_656 . ?
O7 Y1 O4 85.64(17) 2_656 2_656 ?
O7 Y1 O11 68.44(18) 2_656 2_656 ?
O6 Y1 Y2 117.30(18) 2_656 2_656 ?
O11 Y2 Ni4 154.28(7) . 2_656 ?
O11 Y2 O13 71.61(11) . . ?
O11 Y2 O14 67.71(11) . . ?
O11 Y2 O15 80.58(11) . . ?
O11 Y2 O20 117.67(10) . 2_656 ?
O11 Y2 O21 146.17(13) . 2_656 ?
O11 Y2 O17 123.89(17) . . ?
O13 Y2 Ni4 132.84(9) . 2_656 ?
O13 Y2 O14 75.58(10) . . ?
O13 Y2 O15 72.62(11) . . ?
O13 Y2 O20 144.24(12) . 2_656 ?
O13 Y2 O17 66.52(18) . . ?
O14 Y2 Ni4 106.76(8) . 2_656 ?
O14 Y2 O15 140.65(11) . . ?
O14 Y2 O20 77.05(11) . 2_656 ?
O14 Y2 O17 66.99(17) . . ?
O15 Y2 Ni4 111.76(8) . 2_656 ?
O15 Y2 O17 118.31(18) . . ?
O20 Y2 Ni4 76.46(8) . 2_656 ?
O20 Y2 Ni4 39.12(7) 2_656 2_656 ?
O20 Y2 O11 83.87(10) . . ?
O20 Y2 O13 145.94(12) . . ?
O20 Y2 O14 116.93(10) . . ?
O20 Y2 O15 140.69(11) 2_656 . ?
O20 Y2 O15 80.48(11) . . ?
O20 Y2 O20 68.38(14) . 2_656 ?
O20 Y2 O21 71.53(12) . 2_656 ?
O20 Y2 O17 147.02(18) . . ?
O20 Y2 O17 81.81(18) 2_656 . ?
O21 Y2 Ni4 38.93(10) 2_656 2_656 ?
O21 Y2 O13 118.01(11) 2_656 . ?
O21 Y2 O14 144.43(13) 2_656 . ?
O21 Y2 O15 72.89(12) 2_656 . ?
O21 Y2 O20 74.83(11) 2_656 2_656 ?
O21 Y2 O17 87.70(19) 2_656 . ?
O17 Y2 Ni4 71.43(16) . 2_656 ?
O18 Y2 Ni4 48.5(2) . 2_656 ?
O18 Y2 O11 148.1(2) . . ?
O18 Y2 O13 85.9(2) . . ?
O18 Y2 O14 85.3(2) . . ?
O18 Y2 O15 114.6(2) . . ?
O18 Y2 O20 124.9(3) . . ?
O18 Y2 O20 69.3(2) . 2_656 ?
O18 Y2 O21 64.6(3) . 2_656 ?
O1 Ni1 Y1 140.37(11) . 2_656 ?
O1 Ni1 O2 95.95(14) . 2_656 ?
O1 Ni1 O2 174.39(14) . . ?
O1 Ni1 O4 97.69(13) . . ?
O1 Ni1 N1 92.26(16) . . ?
O1 Ni1 O5 84.7(2) . . ?
O2 Ni1 Y1 45.21(8) . 2_656 ?
O2 Ni1 Y1 93.64(8) 2_656 2_656 ?
O2 Ni1 O2 82.19(14) . 2_656 ?
O2 Ni1 O4 87.28(11) . . ?
O2 Ni1 O5 170.39(19) 2_656 . ?
O2 Ni1 O5 98.01(19) . . ?
O4 Ni1 Y1 46.17(8) . 2_656 ?
O4 Ni1 O2 81.19(12) . 2_656 ?
O4 Ni1 O5 89.22(19) . . ?
N1 Ni1 Y1 121.74(12) . 2_656 ?
N1 Ni1 O2 105.77(15) . 2_656 ?
N1 Ni1 O2 83.19(15) . . ?
N1 Ni1 O4 167.25(15) . . ?
N1 Ni1 O5 83.8(2) . . ?
O5 Ni1 Y1 79.98(16) . 2_656 ?
O9 Ni2 Y1 139.69(10) . 2_656 ?
O9 Ni2 O10 174.45(14) . . ?
O9 Ni2 O11 96.83(13) . . ?
O9 Ni2 O13 96.35(14) . . ?
O9 Ni2 N2 91.71(17) . . ?
O9 Ni2 O7 115.0(2) . . ?
O9 Ni2 O8 80.7(2) . . ?
O10 Ni2 Y1 45.86(9) . 2_656 ?
O10 Ni2 O11 88.25(12) . . ?
O10 Ni2 O13 82.13(14) . . ?
O10 Ni2 O7 68.61(19) . . ?
O10 Ni2 O8 101.7(2) . . ?
O11 Ni2 Y1 46.96(8) . 2_656 ?
O11 Ni2 O13 81.98(12) . . ?
O11 Ni2 O7 73.02(17) . . ?
O11 Ni2 O8 89.7(2) . . ?
O13 Ni2 Y1 95.04(9) . 2_656 ?
O13 Ni2 O7 141.55(19) . . ?
O13 Ni2 O8 170.8(2) . . ?
N2 Ni2 Y1 122.48(13) . 2_656 ?
N2 Ni2 O10 83.52(16) . . ?
N2 Ni2 O11 168.86(15) . . ?
N2 Ni2 O13 104.21(15) . . ?
N2 Ni2 O7 96.90(19) . . ?
N2 Ni2 O8 84.7(2) . . ?
O7 Ni2 Y1 46.64(17) . 2_656 ?
O8 Ni2 Y1 82.00(19) . 2_656 ?
O10 Ni3 Y1 41.38(8) . 2_656 ?
O10 Ni3 O17 143.52(19) . . ?
O10 Ni3 O16 170.7(2) . . ?
O12 Ni3 Y1 91.20(11) . 2_656 ?
O12 Ni3 O10 94.50(15) . . ?
O12 Ni3 O13 173.62(15) . . ?
O12 Ni3 O14 95.89(14) . . ?
O12 Ni3 N3 92.15(19) . . ?
O12 Ni3 O17 113.4(2) . . ?
O12 Ni3 O16 85.6(3) . . ?
O13 Ni3 Y1 89.60(9) . 2_656 ?
O13 Ni3 O10 81.95(14) . . ?
O13 Ni3 O17 72.1(2) . . ?
O13 Ni3 O16 98.8(3) . . ?
O14 Ni3 Y1 40.48(8) . 2_656 ?
O14 Ni3 O10 81.20(12) . . ?
O14 Ni3 O13 88.83(12) . . ?
O14 Ni3 O17 73.28(17) . . ?
O14 Ni3 O16 89.6(2) . . ?
N3 Ni3 Y1 148.48(17) . 2_656 ?
N3 Ni3 O10 107.10(19) . . ?
N3 Ni3 O13 83.89(18) . . ?
N3 Ni3 O14 167.99(19) . . ?
N3 Ni3 O17 95.3(2) . . ?
N3 Ni3 O16 82.2(3) . . ?
O17 Ni3 Y1 111.94(15) . 2_656 ?
O16 Ni3 Y1 129.4(2) . 2_656 ?
O20 Ni4 Y2 46.32(8) . 2_656 ?
O20 Ni4 O21 80.98(13) . 2_656 ?
O20 Ni4 O19 88.98(19) . 2_656 ?
O21 Ni4 Y2 45.02(9) . 2_656 ?
O21 Ni4 Y2 93.30(10) 2_656 2_656 ?
O21 Ni4 O20 87.29(13) . . ?
O21 Ni4 O21 82.07(14) . 2_656 ?
O21 Ni4 O19 168.55(19) 2_656 2_656 ?
O21 Ni4 O19 103.0(2) . 2_656 ?
O22 Ni4 Y2 142.66(11) . 2_656 ?
O22 Ni4 O20 99.34(14) . . ?
O22 Ni4 O21 94.78(15) . 2_656 ?
O22 Ni4 O21 172.16(15) . . ?
O22 Ni4 N4 91.8(2) . . ?
O22 Ni4 O19 81.4(2) . 2_656 ?
N4 Ni4 Y2 120.52(17) . 2_656 ?
N4 Ni4 O20 166.13(17) . . ?
N4 Ni4 O21 106.48(18) . 2_656 ?
N4 Ni4 O21 82.3(2) . . ?
N4 Ni4 O19 84.5(2) . 2_656 ?
O19 Ni4 Y2 83.57(17) 2_656 2_656 ?
C1 O1 Ni1 126.2(3) . . ?
Ni1 O2 Y1 96.32(12) . 2_656 ?
Ni1 O2 Y1 102.68(12) 2_656 2_656 ?
Ni1 O2 Ni1 97.80(14) . 2_656 ?
C9 O2 Y1 122.6(3) . 2_656 ?
C9 O2 Ni1 122.7(3) . 2_656 ?
C9 O2 Ni1 108.9(3) . . ?
Y1 O3 H3A 109.7 . . ?
Y1 O3 H3B 109.6 . . ?
H3A O3 H3B 104.1 . . ?
Y1 O4 Y1 111.04(12) . 2_656 ?
Y1 O4 H4 115.0 . . ?
Y1 O4 H4 115.0 2_656 . ?
Ni1 O4 Y1 103.72(12) . . ?
Ni1 O4 Y1 94.72(11) . 2_656 ?
Ni1 O4 H4 115.0 . . ?
C13 O9 Ni2 125.7(3) . . ?
Ni2 O10 Y1 95.10(13) . 2_656 ?
Ni2 O10 Ni3 98.19(14) . . ?
Ni3 O10 Y1 102.51(13) . 2_656 ?
C21 O10 Y1 123.8(3) . 2_656 ?
C21 O10 Ni2 108.8(3) . . ?
C21 O10 Ni3 122.3(3) . . ?
Y1 O11 H11 115.3 2_656 . ?
Y2 O11 Y1 111.25(13) . 2_656 ?
Y2 O11 H11 115.3 . . ?
Ni2 O11 Y1 93.71(11) . 2_656 ?
Ni2 O11 Y2 103.44(12) . . ?
Ni2 O11 H11 115.3 . . ?
C22 O12 Ni3 125.6(4) . . ?
Ni2 O13 Y2 101.91(12) . . ?
Ni3 O13 Y2 94.19(12) . . ?
Ni3 O13 Ni2 97.70(13) . . ?
C31 O13 Y2 125.6(3) . . ?
C31 O13 Ni2 121.1(3) . . ?
C31 O13 Ni3 109.7(3) . . ?
Y1 O14 Y2 111.57(13) 2_656 . ?
Y1 O14 H14 115.1 2_656 . ?
Y2 O14 H14 115.1 . . ?
Ni3 O14 Y1 104.20(13) . 2_656 ?
Ni3 O14 Y2 93.21(11) . . ?
Ni3 O14 H14 115.1 . . ?
Y2 O15 H15A 109.7 . . ?
Y2 O15 H15B 109.6 . . ?
H15A O15 H15B 104.1 . . ?
Y2 O20 Y2 110.53(14) . 2_656 ?
Y2 O20 H20 115.2 2_656 . ?
Y2 O20 H20 115.2 . . ?
Ni4 O20 Y2 103.90(13) . . ?
Ni4 O20 Y2 94.56(11) . 2_656 ?
Ni4 O20 H20 115.2 . . ?
Ni4 O21 Y2 102.31(14) 2_656 2_656 ?
Ni4 O21 Y2 96.05(14) . 2_656 ?
Ni4 O21 Ni4 97.93(14) . 2_656 ?
C43 O21 Y2 121.7(3) . 2_656 ?
C43 O21 Ni4 123.5(4) . 2_656 ?
C43 O21 Ni4 109.5(4) . . ?
C35 O22 Ni4 125.4(4) . . ?
C7 N1 Ni1 127.2(4) . . ?
C7 N1 C8 119.4(4) . . ?
C8 N1 Ni1 113.2(3) . . ?
C19 N2 Ni2 127.1(4) . . ?
C19 N2 C20 120.3(5) . . ?
C20 N2 Ni2 112.2(3) . . ?
C28 N3 Ni3 126.5(5) . . ?
C28 N3 C29 122.1(6) . . ?
C28 N3 C30 117.1(7) . . ?
C29 N3 Ni3 111.2(4) . . ?
C30 N3 Ni3 107.2(7) . . ?
C41 N4 Ni4 124.1(5) . . ?
C41 N4 C42 121.9(5) . . ?
C42 N4 Ni4 112.5(4) . . ?
O1 C1 C2 119.0(6) . . ?
O1 C1 C6 125.8(5) . . ?
C2 C1 C6 115.2(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.1(7) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4A 121.5 . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 H4A 121.5 . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.7(7) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C7 122.9(5) . . ?
C5 C6 C1 120.0(6) . . ?
C5 C6 C7 117.1(6) . . ?
N1 C7 C6 125.0(5) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
N1 C8 C9 109.4(4) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
O2 C9 C8 110.1(4) . . ?
O2 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O5 C10 C12 115.1(8) . . ?
O7 C10 O5 119.3(7) . . ?
O7 C10 C12 125.0(9) . . ?
O6 C10 O8 119.5(8) . . ?
O6 C10 C11 129.7(10) . . ?
O8 C10 C11 110.7(9) . . ?
O9 C13 C14 118.7(5) . . ?
O9 C13 C18 124.5(5) . . ?
C14 C13 C18 116.8(5) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 118.0 . . ?
C16 C17 C18 123.9(7) . . ?
C18 C17 H17 118.0 . . ?
C13 C18 C19 124.3(5) . . ?
C17 C18 C13 118.3(6) . . ?
C17 C18 C19 117.4(5) . . ?
N2 C19 C18 125.3(5) . . ?
N2 C19 H19 117.3 . . ?
C18 C19 H19 117.3 . . ?
N2 C20 H20A 109.7 . . ?
N2 C20 H20B 109.7 . . ?
N2 C20 C21 109.6(4) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
O10 C21 C20 109.9(4) . . ?
O10 C21 H21A 109.7 . . ?
O10 C21 H21B 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O12 C22 C23 117.6(6) . . ?
O12 C22 C27 124.9(6) . . ?
C23 C22 C27 117.5(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.5(8) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.5(7) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 118.5 . . ?
C25 C26 C27 122.9(7) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 C28 123.8(5) . . ?
C26 C27 C22 118.2(6) . . ?
C26 C27 C28 117.9(6) . . ?
N3 C28 C27 126.4(6) . . ?
N3 C28 H28 116.8 . . ?
C27 C28 H28 116.8 . . ?
O13 C31 H31A 109.8 . . ?
O13 C31 H31B 109.8 . . ?
O13 C31 H31C 108.2 . . ?
O13 C31 H31D 108.2 . . ?
O13 C31 C29 109.2(5) . . ?
O13 C31 C30 116.2(7) . . ?
H31A C31 H31B 108.3 . . ?
H31C C31 H31D 107.4 . . ?
C29 C31 H31A 109.8 . . ?
C29 C31 H31B 109.8 . . ?
C30 C31 H31C 108.2 . . ?
C30 C31 H31D 108.2 . . ?
O17 C32 O19 126.1(7) . . ?
O17 C32 C33 123.9(8) . . ?
O19 C32 C33 109.8(7) . . ?
O16 C32 C34 124.0(10) . . ?
O18 C32 O16 107.6(8) . . ?
O18 C32 C34 128.1(10) . . ?
O22 C35 C36 118.0(6) . . ?
O22 C35 C40 124.2(7) . . ?
C36 C35 C40 117.7(6) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 119.6(7) . . ?
C41 C40 C35 124.6(6) . . ?
C41 C40 C39 115.8(6) . . ?
N4 C41 C40 126.2(6) . . ?
N4 C41 H41 116.9 . . ?
C40 C41 H41 116.9 . . ?
N4 C42 H42A 109.6 . . ?
N4 C42 H42B 109.6 . . ?
N4 C42 C43 110.3(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
O21 C43 C42 108.7(5) . . ?
O21 C43 H43A 109.9 . . ?
O21 C43 H43B 109.9 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C10 O5 Ni1 129.7(5) . . ?
Y1 O7 Ni2 85.9(2) 2_656 . ?
C10 O7 Y1 135.2(6) . 2_656 ?
C10 O7 Ni2 127.1(6) . . ?
Ni3 O17 Y2 83.7(2) . . ?
C32 O17 Y2 135.3(6) . . ?
C32 O17 Ni3 132.1(6) . . ?
C32 O19 Ni4 122.5(5) . 2_656 ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C29 C31 109.7(6) . . ?
N3 C29 H29A 109.7 . . ?
N3 C29 H29B 109.7 . . ?
C31 C29 H29A 109.7 . . ?
C31 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C10 O6 Y1 139.8(7) . 2_656 ?
C10 O8 Ni2 125.5(5) . . ?
C32 O16 Ni3 134.3(7) . . ?
C32 O18 Y2 140.9(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C30 H30A 110.3 . . ?
N3 C30 H30B 110.3 . . ?
C31 C30 N3 107.0(10) . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.6 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Y1 Y2 3.8770(6) 2_656 ?
Y1 O2 2.336(3) 2_656 ?
Y1 O3 2.393(3) . ?
Y1 O4 2.368(3) 2_656 ?
Y1 O4 2.327(3) . ?
Y1 O10 2.340(3) 2_656 ?
Y1 O11 2.379(3) 2_656 ?
Y1 O14 2.314(3) 2_656 ?
Y1 O7 2.367(7) 2_656 ?
Y1 O6 2.398(9) 2_656 ?
Y2 Ni4 3.2730(9) 2_656 ?
Y2 O11 2.318(3) . ?
Y2 O13 2.337(3) . ?
Y2 O14 2.374(3) . ?
Y2 O15 2.402(3) . ?
Y2 O20 2.375(3) 2_656 ?
Y2 O20 2.314(3) . ?
Y2 O21 2.328(3) 2_656 ?
Y2 O17 2.456(7) . ?
Y2 O18 2.270(8) . ?
Ni1 Y1 3.2715(8) 2_656 ?
Ni1 O1 1.968(4) . ?
Ni1 O2 2.048(3) . ?
Ni1 O2 2.094(3) 2_656 ?
Ni1 O4 2.071(3) . ?
Ni1 N1 1.989(4) . ?
Ni1 O5 2.245(7) . ?
Ni2 Y1 3.2474(8) 2_656 ?
Ni2 O9 1.980(4) . ?
Ni2 O10 2.054(3) . ?
Ni2 O11 2.062(3) . ?
Ni2 O13 2.090(3) . ?
Ni2 N2 1.991(4) . ?
Ni2 O7 2.400(7) . ?
Ni2 O8 2.261(8) . ?
Ni3 Y1 3.4556(8) 2_656 ?
Ni3 O10 2.086(4) . ?
Ni3 O12 1.975(4) . ?
Ni3 O13 2.065(3) . ?
Ni3 O14 2.061(3) . ?
Ni3 N3 1.990(5) . ?
Ni3 O17 2.386(7) . ?
Ni3 O16 2.178(9) . ?
Ni4 Y2 3.2730(9) 2_656 ?
Ni4 O20 2.072(3) . ?
Ni4 O21 2.068(4) . ?
Ni4 O21 2.106(4) 2_656 ?
Ni4 O22 1.979(4) . ?
Ni4 N4 1.997(5) . ?
Ni4 O19 2.270(7) 2_656 ?
O1 C1 1.313(6) . ?
O2 Y1 2.336(3) 2_656 ?
O2 Ni1 2.094(3) 2_656 ?
O2 C9 1.437(5) . ?
O3 H3A 0.8678 . ?
O3 H3B 0.8676 . ?
O4 Y1 2.368(3) 2_656 ?
O4 H4 0.9900 . ?
O9 C13 1.317(6) . ?
O10 Y1 2.340(3) 2_656 ?
O10 C21 1.434(5) . ?
O11 Y1 2.379(3) 2_656 ?
O11 H11 0.9900 . ?
O12 C22 1.335(6) . ?
O13 C31 1.435(5) . ?
O14 Y1 2.314(3) 2_656 ?
O14 H14 0.9900 . ?
O15 H15A 0.8676 . ?
O15 H15B 0.8667 . ?
O20 Y2 2.375(3) 2_656 ?
O20 H20 0.9900 . ?
O21 Y2 2.328(3) 2_656 ?
O21 Ni4 2.107(4) 2_656 ?
O21 C43 1.427(6) . ?
O22 C35 1.307(6) . ?
N1 C7 1.258(6) . ?
N1 C8 1.472(6) . ?
N2 C19 1.250(6) . ?
N2 C20 1.484(7) . ?
N3 C28 1.263(7) . ?
N3 C29 1.497(9) . ?
N3 C30 1.556(14) . ?
N4 C41 1.277(8) . ?
N4 C42 1.476(8) . ?
C1 C2 1.407(8) . ?
C1 C6 1.419(8) . ?
C2 H2 0.9400 . ?
C2 C3 1.380(9) . ?
C3 H3 0.9400 . ?
C3 C4 1.369(9) . ?
C4 H4A 0.9400 . ?
C4 C5 1.320(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.411(7) . ?
C6 C7 1.475(7) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.521(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 O5 1.364(9) . ?
C10 O7 1.223(8) . ?
C10 C12 1.455(11) . ?
C10 O6 1.137(8) . ?
C10 O8 1.408(9) . ?
C10 C11 1.514(12) . ?
C13 C14 1.408(8) . ?
C13 C18 1.429(7) . ?
C14 H14A 0.9400 . ?
C14 C15 1.384(8) . ?
C15 H15 0.9400 . ?
C15 C16 1.390(9) . ?
C16 H16 0.9400 . ?
C16 C17 1.344(8) . ?
C17 H17 0.9400 . ?
C17 C18 1.404(8) . ?
C18 C19 1.438(8) . ?
C19 H19 0.9400 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.515(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.400(8) . ?
C22 C27 1.419(8) . ?
C23 H23 0.9400 . ?
C23 C24 1.372(9) . ?
C24 H24 0.9400 . ?
C24 C25 1.368(10) . ?
C25 H25 0.9400 . ?
C25 C26 1.352(10) . ?
C26 H26 0.9400 . ?
C26 C27 1.407(8) . ?
C27 C28 1.424(9) . ?
C28 H28 0.9400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 C29 1.525(9) . ?
C31 C30 1.517(13) . ?
C32 O17 1.154(8) . ?
C32 O19 1.365(8) . ?
C32 C33 1.562(11) . ?
C32 O16 1.357(10) . ?
C32 O18 1.295(9) . ?
C32 C34 1.379(12) . ?
C35 C36 1.407(9) . ?
C35 C40 1.429(8) . ?
C36 H36 0.9400 . ?
C36 C37 1.391(8) . ?
C37 H37 0.9400 . ?
C37 C38 1.382(10) . ?
C38 H38 0.9400 . ?
C38 C39 1.373(10) . ?
C39 H39 0.9400 . ?
C39 C40 1.416(8) . ?
C40 C41 1.412(9) . ?
C41 H41 0.9400 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.508(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
O7 Y1 2.367(7) 2_656 ?
O19 Ni4 2.270(7) 2_656 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
O6 Y1 2.398(9) 2_656 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
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
Y1 O2 C9 C8 -150.9(3) 2_656 . . . ?
Y1 O10 C21 C20 150.1(4) 2_656 . . . ?
Y2 O13 C31 C29 148.3(5) . . . . ?
Y2 O13 C31 C30 106.8(10) . . . . ?
Y2 O21 C43 C42 -151.7(4) 2_656 . . . ?
Ni1 O1 C1 C2 -179.6(5) . . . . ?
Ni1 O1 C1 C6 -2.9(8) . . . . ?
Ni1 O2 C9 C8 -40.0(5) . . . . ?
Ni1 O2 C9 C8 73.0(5) 2_656 . . . ?
Ni1 N1 C7 C6 -8.7(8) . . . . ?
Ni1 N1 C8 C9 -22.1(6) . . . . ?
Ni2 O9 C13 C14 173.4(4) . . . . ?
Ni2 O9 C13 C18 -5.9(7) . . . . ?
Ni2 O10 C21 C20 40.2(6) . . . . ?
Ni2 O13 C31 C29 -74.9(6) . . . . ?
Ni2 O13 C31 C30 -116.3(10) . . . . ?
Ni2 N2 C19 C18 7.3(8) . . . . ?
Ni2 N2 C20 C21 24.4(6) . . . . ?
Ni3 O10 C21 C20 -73.0(6) . . . . ?
Ni3 O12 C22 C23 -174.7(4) . . . . ?
Ni3 O12 C22 C27 6.7(8) . . . . ?
Ni3 O13 C31 C29 37.6(6) . . . . ?
Ni3 O13 C31 C30 -3.8(11) . . . . ?
Ni3 N3 C28 C27 9.6(11) . . . . ?
Ni3 N3 C29 C31 29.8(9) . . . . ?
Ni3 N3 C30 C31 -42.2(14) . . . . ?
Ni4 O21 C43 C42 -41.1(6) . . . . ?
Ni4 O21 C43 C42 73.1(7) 2_656 . . . ?
Ni4 O22 C35 C36 -172.4(4) . . . . ?
Ni4 O22 C35 C40 7.8(8) . . . . ?
Ni4 N4 C41 C40 -16.0(8) . . . . ?
Ni4 N4 C42 C43 -24.5(7) . . . . ?
O1 C1 C2 C3 178.4(7) . . . . ?
O1 C1 C6 C5 -176.6(5) . . . . ?
O1 C1 C6 C7 5.5(9) . . . . ?
O9 C13 C14 C15 -179.1(5) . . . . ?
O9 C13 C18 C17 179.2(5) . . . . ?
O9 C13 C18 C19 -3.5(8) . . . . ?
O12 C22 C23 C24 -179.2(7) . . . . ?
O12 C22 C27 C26 178.4(6) . . . . ?
O12 C22 C27 C28 -5.5(10) . . . . ?
O13 C31 C29 N3 -44.6(9) . . . . ?
O13 C31 C30 N3 30.1(16) . . . . ?
O22 C35 C36 C37 178.8(5) . . . . ?
O22 C35 C40 C39 -177.3(5) . . . . ?
O22 C35 C40 C41 4.7(9) . . . . ?
N1 C8 C9 O2 41.0(6) . . . . ?
N2 C20 C21 O10 -42.7(7) . . . . ?
N4 C42 C43 O21 43.3(8) . . . . ?
C1 C2 C3 C4 -2.8(13) . . . . ?
C1 C6 C7 N1 0.8(9) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
C2 C1 C6 C7 -177.7(5) . . . . ?
C2 C3 C4 C5 2.4(13) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
C4 C5 C6 C1 -0.5(9) . . . . ?
C4 C5 C6 C7 177.5(6) . . . . ?
C5 C6 C7 N1 -177.2(5) . . . . ?
C6 C1 C2 C3 1.3(10) . . . . ?
C7 N1 C8 C9 153.6(5) . . . . ?
C8 N1 C7 C6 176.3(5) . . . . ?
C13 C14 C15 C16 1.0(9) . . . . ?
C13 C18 C19 N2 2.9(8) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C13 C18 C19 177.1(5) . . . . ?
C14 C15 C16 C17 -2.5(9) . . . . ?
C15 C16 C17 C18 2.7(9) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C16 C17 C18 C19 -178.9(5) . . . . ?
C17 C18 C19 N2 -179.9(5) . . . . ?
C18 C13 C14 C15 0.3(8) . . . . ?
C19 N2 C20 C21 -149.3(5) . . . . ?
C20 N2 C19 C18 179.9(5) . . . . ?
C22 C23 C24 C25 1.8(13) . . . . ?
C22 C27 C28 N3 -3.4(12) . . . . ?
C23 C22 C27 C26 -0.2(9) . . . . ?
C23 C22 C27 C28 176.0(7) . . . . ?
C23 C24 C25 C26 -2.3(13) . . . . ?
C24 C25 C26 C27 1.6(13) . . . . ?
C25 C26 C27 C22 -0.4(11) . . . . ?
C25 C26 C27 C28 -176.7(7) . . . . ?
C26 C27 C28 N3 172.7(7) . . . . ?
C27 C22 C23 C24 -0.5(10) . . . . ?
C28 N3 C29 C31 -155.8(7) . . . . ?
C28 N3 C30 C31 168.8(9) . . . . ?
C35 C36 C37 C38 -0.6(9) . . . . ?
C35 C40 C41 N4 -0.1(10) . . . . ?
C36 C35 C40 C39 2.8(8) . . . . ?
C36 C35 C40 C41 -175.1(5) . . . . ?
C36 C37 C38 C39 1.0(10) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C35 -2.5(9) . . . . ?
C38 C39 C40 C41 175.6(6) . . . . ?
C39 C40 C41 N4 -178.1(5) . . . . ?
C40 C35 C36 C37 -1.3(9) . . . . ?
C41 N4 C42 C43 142.2(6) . . . . ?
C42 N4 C41 C40 178.9(6) . . . . ?
O5 C10 O7 Y1 -18.4(10) . . . 2_656 ?
O5 C10 O7 Ni2 -147.8(5) . . . . ?
O7 C10 O5 Ni1 8.4(9) . . . . ?
O17 C32 O19 Ni4 1.6(10) . . . 2_656 ?
O19 C32 O17 Y2 -12.4(12) . . . . ?
O19 C32 O17 Ni3 -147.1(6) . . . . ?
C12 C10 O5 Ni1 -179.5(8) . . . . ?
C12 C10 O7 Y1 170.3(9) . . . 2_656 ?
C12 C10 O7 Ni2 40.9(11) . . . . ?
C29 N3 C28 C27 -163.8(8) . . . . ?
C33 C32 O17 Y2 163.8(7) . . . . ?
C33 C32 O17 Ni3 29.2(12) . . . . ?
C33 C32 O19 Ni4 -175.0(6) . . . 2_656 ?
O6 C10 O8 Ni2 -1.9(10) . . . . ?
O8 C10 O6 Y1 13.2(13) . . . 2_656 ?
O16 C32 O18 Y2 34.3(12) . . . . ?
O18 C32 O16 Ni3 -16.9(11) . . . . ?
C11 C10 O6 Y1 -170.3(10) . . . 2_656 ?
C11 C10 O8 Ni2 -179.1(8) . . . . ?
C30 N3 C28 C27 151.9(11) . . . . ?
C34 C32 O16 Ni3 169.7(13) . . . . ?
C34 C32 O18 Y2 -152.6(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.193 -0.193 0.000 956.3 196.3 '20 H2O'
2 -0.948 -0.948 0.500 956.3 196.3 '20 H2O'
