# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2021801'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;CNRS, Ecole Polytechnique, IP Paris
France
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2019-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 K N4 Ni O'
_chemical_formula_sum            'C17 H21 K N4 Ni O'
_chemical_formula_weight         395.19
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   13.7210(7)
_cell_length_b                   7.1655(4)
_cell_length_c                   18.9082(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.036(5)
_cell_angle_gamma                90
_cell_volume                     1786.68(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.943
_cell_measurement_theta_min      2.241
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0761 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.8967. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4292
_reflns_number_total             5228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.090
_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)+(0.0636P)²+2.5604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_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
2. Uiso/Uaniso restraints and constraints
C16B \\sim C15B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O1 \\sim C17 \\sim C16A \\sim C15A \\sim C14: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008
3. Others
 Sof(H14C)=Sof(H14D)=Sof(H17C)=Sof(H17D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=
 Sof(C15B)=Sof(H15C)=Sof(H15D)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(H17A)=Sof(H17B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=
 Sof(C16A)=Sof(H16A)=Sof(H16B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C14(H14C,H14D), C17(H17A,H17B), C17(H17C,H17D), C15A(H15A,
 H15B), C16A(H16A,H16B), C16B(H16C,H16D), C15B(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C4(H4), C9(H9), C10(H10), C5(H5), C8(H8)
4.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.92814(2) -0.34302(6) -0.36059(2) 0.03320(12) Uani 1 1 d . . . . .
K1 K -1.07428(4) -0.08258(11) -0.68450(3) 0.04045(17) Uani 1 1 d . . . . .
O1 O -0.9763(2) -0.0652(5) -0.78955(16) 0.0708(8) Uani 1 1 d . U . . .
N2 N -1.05555(16) -0.3466(3) -0.44163(12) 0.0315(5) Uani 1 1 d . . . . .
N3 N -0.91606(15) -0.1423(3) -0.55911(12) 0.0307(5) Uani 1 1 d . . . . .
N1 N -0.87524(14) -0.2277(3) -0.43702(11) 0.0302(4) Uani 1 1 d . . . . .
N4 N -1.12309(15) -0.2549(4) -0.56736(12) 0.0324(5) Uani 1 1 d . . . . .
C1 C -0.94614(17) -0.2103(4) -0.50277(13) 0.0284(5) Uani 1 1 d . . . . .
C2 C -1.04804(17) -0.2711(4) -0.50562(13) 0.0296(5) Uani 1 1 d . . . . .
C6 C -0.81436(18) -0.1114(4) -0.52741(14) 0.0312(5) Uani 1 1 d . . . . .
C3 C -1.1471(2) -0.4114(5) -0.44212(16) 0.0376(6) Uani 1 1 d . . . . .
H3 H -1.156016 -0.467524 -0.398812 0.045 Uiso 1 1 calc R . . . .
C7 C -0.78860(18) -0.1625(4) -0.45199(15) 0.0328(5) Uani 1 1 d . . . . .
C11 C -0.7412(2) -0.0402(5) -0.55906(16) 0.0389(6) Uani 1 1 d . . . . .
H11 H -0.758283 -0.007323 -0.609680 0.047 Uiso 1 1 calc R . . . .
C4 C -1.2292(2) -0.3991(5) -0.50366(17) 0.0421(7) Uani 1 1 d . . . . .
H4 H -1.293936 -0.444972 -0.503186 0.050 Uiso 1 1 calc R . . . .
C9 C -0.6182(2) -0.0696(6) -0.43990(19) 0.0479(8) Uani 1 1 d . . . . .
H9 H -0.550230 -0.053750 -0.410689 0.057 Uiso 1 1 calc R . . . .
C10 C -0.6433(2) -0.0192(5) -0.51459(19) 0.0459(7) Uani 1 1 d . . . . .
H10 H -0.592397 0.029865 -0.534730 0.055 Uiso 1 1 calc R . . . .
C5 C -1.21399(19) -0.3186(5) -0.56533(16) 0.0391(6) Uani 1 1 d . . . . .
H5 H -1.269704 -0.307577 -0.608074 0.047 Uiso 1 1 calc R . . . .
C8 C -0.6885(2) -0.1411(5) -0.40757(17) 0.0417(7) Uani 1 1 d . . . . .
H8 H -0.670092 -0.174816 -0.357016 0.050 Uiso 1 1 calc R . . . .
C12 C -0.8010(2) -0.3369(5) -0.28510(16) 0.0427(7) Uani 1 1 d . . . . .
H12A H -0.752069 -0.418074 -0.299207 0.064 Uiso 1 1 calc GR . . . .
H12B H -0.811266 -0.380638 -0.238564 0.064 Uiso 1 1 calc GR . . . .
H12C H -0.775079 -0.208727 -0.279083 0.064 Uiso 1 1 calc GR . . . .
C13 C -0.9925(3) -0.4502(7) -0.29197(18) 0.0558(9) Uani 1 1 d . . . . .
H13A H -1.045465 -0.365557 -0.285424 0.084 Uiso 1 1 calc GR . . . .
H13B H -0.941999 -0.469482 -0.244551 0.084 Uiso 1 1 calc GR . . . .
H13C H -1.022993 -0.570247 -0.310931 0.084 Uiso 1 1 calc GR . . . .
C14 C -0.8833(4) -0.1631(8) -0.7818(3) 0.0781(11) Uani 1 1 d . U . . .
H14A H -0.895490 -0.298461 -0.790245 0.094 Uiso 0.468(14) 1 calc R . P A 1
H14B H -0.836398 -0.143987 -0.732139 0.094 Uiso 0.468(14) 1 calc R . P A 1
H14C H -0.851829 -0.194480 -0.729455 0.094 Uiso 0.532(14) 1 calc R . P A 2
H14D H -0.895895 -0.280442 -0.810496 0.094 Uiso 0.532(14) 1 calc R . P A 2
C17 C -0.9940(4) 0.0522(8) -0.8515(3) 0.0786(11) Uani 1 1 d . U . . .
H17A H -0.981744 0.183853 -0.835645 0.094 Uiso 0.468(14) 1 calc R . P A 1
H17B H -1.065266 0.040129 -0.881591 0.094 Uiso 0.468(14) 1 calc R . P A 1
H17C H -1.031675 0.166111 -0.845318 0.094 Uiso 0.532(14) 1 calc R . P A 2
H17D H -1.031009 -0.013237 -0.897101 0.094 Uiso 0.532(14) 1 calc R . P A 2
C15A C -0.8406(10) -0.078(2) -0.8407(7) 0.0752(17) Uani 0.468(14) 1 d . U P A 1
H15A H -0.791350 0.022105 -0.819368 0.090 Uiso 0.468(14) 1 calc R . P A 1
H15B H -0.805905 -0.173996 -0.862415 0.090 Uiso 0.468(14) 1 calc R . P A 1
C16A C -0.9246(10) -0.003(2) -0.8950(7) 0.0759(18) Uani 0.468(14) 1 d . U P A 1
H16A H -0.955938 -0.098327 -0.932318 0.091 Uiso 0.468(14) 1 calc R . P A 1
H16B H -0.904360 0.105802 -0.919898 0.091 Uiso 0.468(14) 1 calc R . P A 1
C16B C -0.8860(10) 0.096(3) -0.8507(10) 0.135(6) Uani 0.532(14) 1 d . U P A 2
H16C H -0.879185 0.096424 -0.901502 0.162 Uiso 0.532(14) 1 calc R . P A 2
H16D H -0.865792 0.219671 -0.828373 0.162 Uiso 0.532(14) 1 calc R . P A 2
C15B C -0.8218(11) -0.052(3) -0.8067(11) 0.135(6) Uani 0.532(14) 1 d . U P A 2
H15C H -0.787362 -0.123652 -0.837553 0.163 Uiso 0.532(14) 1 calc R . P A 2
H15D H -0.769586 0.003770 -0.765104 0.163 Uiso 0.532(14) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 K1 3.1643(9) 3_354 ?
Ni1 N2 1.981(2) . ?
Ni1 N1 1.969(2) . ?
Ni1 C12 1.925(3) . ?
Ni1 C13 1.920(3) . ?
K1 O1 2.691(3) . ?
K1 N3 2.770(2) . ?
K1 N4 2.775(2) . ?
O1 C14 1.428(5) . ?
O1 C17 1.407(5) . ?
N2 C2 1.355(3) . ?
N2 C3 1.337(3) . ?
N3 C1 1.336(3) . ?
N3 C6 1.376(3) . ?
N1 C1 1.356(3) . ?
N1 C7 1.378(3) . ?
N4 C2 1.331(3) . ?
N4 C5 1.339(3) . ?
C1 C2 1.451(3) . ?
C6 C7 1.419(4) . ?
C6 C11 1.400(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C7 C8 1.406(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.405(5) . ?
C9 C8 1.376(5) . ?
C10 H10 0.9500 . ?
C5 H5 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C15A 1.522(13) . ?
C14 C15B 1.337(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C16A 1.475(11) . ?
C17 C16B 1.510(13) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.419(17) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C15B 1.48(2) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?

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
N2 Ni1 K1 99.33(7) . 3_354 ?
N1 Ni1 K1 79.33(7) . 3_354 ?
N1 Ni1 N2 82.13(9) . . ?
C12 Ni1 K1 80.69(11) . 3_354 ?
C12 Ni1 N2 177.38(11) . . ?
C12 Ni1 N1 95.31(11) . . ?
C13 Ni1 K1 100.13(14) . 3_354 ?
C13 Ni1 N2 92.58(12) . . ?
C13 Ni1 N1 174.50(12) . . ?
C13 Ni1 C12 89.99(14) . . ?
O1 K1 Ni1 100.61(9) . 3_354 ?
O1 K1 N3 101.87(8) . . ?
O1 K1 N4 152.83(9) . . ?
N3 K1 Ni1 88.34(5) . 3_354 ?
N3 K1 N4 63.45(6) . . ?
N4 K1 Ni1 101.58(5) . 3_354 ?
C14 O1 K1 121.1(2) . . ?
C17 O1 K1 129.4(3) . . ?
C17 O1 C14 108.8(3) . . ?
C2 N2 Ni1 114.65(16) . . ?
C3 N2 Ni1 129.5(2) . . ?
C3 N2 C2 115.8(2) . . ?
C1 N3 K1 113.39(15) . . ?
C1 N3 C6 102.2(2) . . ?
C6 N3 K1 143.96(18) . . ?
Ni1 N1 K1 66.02(6) . 3_354 ?
C1 N1 Ni1 113.25(16) . . ?
C1 N1 K1 109.30(16) . 3_354 ?
C1 N1 C7 102.8(2) . . ?
C7 N1 Ni1 143.82(17) . . ?
C7 N1 K1 105.37(17) . 3_354 ?
C2 N4 K1 116.10(16) . . ?
C2 N4 C5 116.5(2) . . ?
C5 N4 K1 127.37(18) . . ?
N3 C1 K1 46.22(12) . . ?
N3 C1 N1 117.6(2) . . ?
N3 C1 C2 125.9(2) . . ?
N1 C1 K1 163.09(18) . . ?
N1 C1 C2 116.5(2) . . ?
C2 C1 K1 79.95(13) . . ?
N2 C2 C1 113.4(2) . . ?
N4 C2 N2 125.9(2) . . ?
N4 C2 C1 120.7(2) . . ?
N3 C6 C7 109.7(2) . . ?
N3 C6 C11 129.3(2) . . ?
C11 C6 C7 121.0(2) . . ?
N2 C3 H3 119.0 . . ?
N2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
N1 C7 C6 107.7(2) . . ?
N1 C7 C8 132.1(3) . . ?
C8 C7 C6 120.2(3) . . ?
C6 C11 H11 120.9 . . ?
C10 C11 C6 118.1(3) . . ?
C10 C11 H11 120.9 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 H4 121.1 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
N4 C5 C4 122.1(2) . . ?
N4 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 H8 121.2 . . ?
Ni1 C12 K1 164.54(17) . 4_656 ?
Ni1 C12 K1 65.65(9) . 3_354 ?
Ni1 C12 H12A 109.5 . . ?
Ni1 C12 H12B 109.5 . . ?
Ni1 C12 H12C 109.5 . . ?
K1 C12 K1 127.77(10) 4_656 3_354 ?
K1 C12 H12A 55.3 4_656 . ?
K1 C12 H12A 145.4 3_354 . ?
K1 C12 H12B 104.0 3_354 . ?
K1 C12 H12B 76.5 4_656 . ?
K1 C12 H12C 80.7 4_656 . ?
K1 C12 H12C 49.2 3_354 . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ni1 C13 K1 96.32(15) . 3_344 ?
Ni1 C13 H13A 109.5 . . ?
Ni1 C13 H13B 109.5 . . ?
Ni1 C13 H13C 109.5 . . ?
K1 C13 H13A 146.1 3_344 . ?
K1 C13 H13B 80.7 3_344 . ?
K1 C13 H13C 38.8 3_344 . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 H14A 111.0 . . ?
O1 C14 H14B 111.0 . . ?
O1 C14 H14C 110.2 . . ?
O1 C14 H14D 110.2 . . ?
O1 C14 C15A 103.9(6) . . ?
H14A C14 H14B 109.0 . . ?
H14C C14 H14D 108.5 . . ?
C15A C14 H14A 111.0 . . ?
C15A C14 H14B 111.0 . . ?
C15B C14 O1 107.7(9) . . ?
C15B C14 H14C 110.2 . . ?
C15B C14 H14D 110.2 . . ?
O1 C17 H17A 110.0 . . ?
O1 C17 H17B 110.0 . . ?
O1 C17 H17C 111.8 . . ?
O1 C17 H17D 111.8 . . ?
O1 C17 C16A 108.3(6) . . ?
O1 C17 C16B 99.9(6) . . ?
H17A C17 H17B 108.4 . . ?
H17C C17 H17D 109.5 . . ?
C16A C17 H17A 110.0 . . ?
C16A C17 H17B 110.0 . . ?
C16B C17 H17C 111.8 . . ?
C16B C17 H17D 111.8 . . ?
C14 C15A H15A 110.5 . . ?
C14 C15A H15B 110.5 . . ?
H15A C15A H15B 108.7 . . ?
C16A C15A C14 106.3(8) . . ?
C16A C15A H15A 110.5 . . ?
C16A C15A H15B 110.5 . . ?
C17 C16A H16A 111.3 . . ?
C17 C16A H16B 111.3 . . ?
C15A C16A C17 102.6(8) . . ?
C15A C16A H16A 111.3 . . ?
C15A C16A H16B 111.3 . . ?
H16A C16A H16B 109.2 . . ?
C17 C16B H16C 110.4 . . ?
C17 C16B H16D 110.4 . . ?
H16C C16B H16D 108.6 . . ?
C15B C16B C17 106.8(9) . . ?
C15B C16B H16C 110.4 . . ?
C15B C16B H16D 110.4 . . ?
C14 C15B C16B 106.8(11) . . ?
C14 C15B H15C 110.4 . . ?
C14 C15B H15D 110.4 . . ?
C16B C15B H15C 110.4 . . ?
C16B C15B H15D 110.4 . . ?
H15C C15B H15D 108.6 . . ?

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 N2 C2 N4 -179.0(2) . . . . ?
Ni1 N2 C2 C1 2.7(3) . . . . ?
Ni1 N2 C3 C4 178.6(2) . . . . ?
Ni1 N1 C1 K1 168.3(5) . . . . ?
Ni1 N1 C1 N3 -176.6(2) . . . . ?
Ni1 N1 C1 C2 2.3(3) . . . . ?
Ni1 N1 C7 C6 174.7(3) . . . . ?
Ni1 N1 C7 C8 -5.4(6) . . . . ?
K1 O1 C14 C15A -165.7(6) . . . . ?
K1 O1 C14 C15B -139.8(11) . . . . ?
K1 O1 C17 C16A -175.7(7) . . . . ?
K1 O1 C17 C16B 139.9(10) . . . . ?
K1 N3 C1 N1 -174.00(19) . . . . ?
K1 N3 C1 C2 7.2(3) . . . . ?
K1 N3 C6 C7 170.3(2) . . . . ?
K1 N3 C6 C11 -9.3(5) . . . . ?
K1 N1 C1 K1 96.9(6) 3_354 . . . ?
K1 N1 C1 N3 111.9(2) 3_354 . . . ?
K1 N1 C1 C2 -69.2(3) 3_354 . . . ?
K1 N1 C7 C6 -115.0(2) 3_354 . . . ?
K1 N1 C7 C8 64.8(4) 3_354 . . . ?
K1 N4 C2 N2 178.5(2) . . . . ?
K1 N4 C2 C1 -3.3(3) . . . . ?
K1 N4 C5 C4 -179.0(2) . . . . ?
K1 C1 C2 N2 -179.2(2) . . . . ?
K1 C1 C2 N4 2.4(2) . . . . ?
O1 C14 C15A C16A -24.0(12) . . . . ?
O1 C14 C15B C16B -16.5(19) . . . . ?
O1 C17 C16A C15A -28.5(13) . . . . ?
O1 C17 C16B C15B 20.2(17) . . . . ?
N2 C3 C4 C5 0.4(5) . . . . ?
N3 C1 C2 N2 175.5(3) . . . . ?
N3 C1 C2 N4 -2.9(4) . . . . ?
N3 C6 C7 N1 0.6(3) . . . . ?
N3 C6 C7 C8 -179.2(3) . . . . ?
N3 C6 C11 C10 178.8(3) . . . . ?
N1 C1 C2 N2 -3.3(4) . . . . ?
N1 C1 C2 N4 178.3(3) . . . . ?
N1 C7 C8 C9 -179.7(3) . . . . ?
C1 N3 C6 C7 -0.4(3) . . . . ?
C1 N3 C6 C11 -180.0(3) . . . . ?
C1 N1 C7 C6 -0.6(3) . . . . ?
C1 N1 C7 C8 179.3(3) . . . . ?
C2 N2 C3 C4 -1.1(4) . . . . ?
C2 N4 C5 C4 -1.1(4) . . . . ?
C6 N3 C1 K1 174.0(3) . . . . ?
C6 N3 C1 N1 0.0(3) . . . . ?
C6 N3 C1 C2 -178.7(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C6 C11 C10 C9 0.6(5) . . . . ?
C3 N2 C2 N4 0.7(4) . . . . ?
C3 N2 C2 C1 -177.6(3) . . . . ?
C3 C4 C5 N4 0.7(5) . . . . ?
C7 N1 C1 K1 -14.7(7) . . . . ?
C7 N1 C1 N3 0.3(3) . . . . ?
C7 N1 C1 C2 179.2(2) . . . . ?
C7 C6 C11 C10 -0.7(5) . . . . ?
C11 C6 C7 N1 -179.8(3) . . . . ?
C11 C6 C7 C8 0.4(5) . . . . ?
C10 C9 C8 C7 -0.2(5) . . . . ?
C5 N4 C2 N2 0.3(4) . . . . ?
C5 N4 C2 C1 178.5(3) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C14 O1 C17 C16A 13.7(9) . . . . ?
C14 O1 C17 C16B -30.6(11) . . . . ?
C14 C15A C16A C17 31.4(14) . . . . ?
C17 O1 C14 C15A 5.8(8) . . . . ?
C17 O1 C14 C15B 31.7(12) . . . . ?
C17 C16B C15B C14 -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2034256'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;CNRS, Ecole Polytechnique, IP Paris
France
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H90 K4 N8 Ni2 O8, C4 H8 O'
_chemical_formula_sum            'C62 H98 K4 N8 Ni2 O9'
_chemical_formula_weight         1373.30
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.7527(11)
_cell_length_b                   17.6187(14)
_cell_length_c                   26.226(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.607(2)
_cell_angle_gamma                90
_cell_volume                     6771.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      23.073
_cell_measurement_theta_min      2.283
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8698.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8679
_reflns_number_total             13329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13329
_refine_ls_number_restraints     892
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+23.7233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          ?
_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. Restrained distances
 C62B-C61B \\sim C61B-C60B \\sim C60B-C59B
 with sigma of 0.02
 C37B-C36B \\sim C36B-C35B \\sim C35B-C34B
 with sigma of 0.02
 O6B-C37B \\sim O6B-C34B
 with sigma of 0.02
 C18B-C19B \\sim C19B-C20B \\sim C20B-C21B
 with sigma of 0.02
 O6B-C36B \\sim O6B-C35B
 with sigma of 0.04
 C36B-C34B \\sim C37B-C35B
 with sigma of 0.04
 O2B-C18B \\sim O2B-C21B
 with sigma of 0.02
 C26B-C27B \\sim C27B-C28B \\sim C28B-C29B
 with sigma of 0.02
 C37A-C36A \\sim C36A-C35A \\sim C35A-C34A
 with sigma of 0.02
 O4B-C27B \\sim O4B-C28B
 with sigma of 0.04
 O6A-C37A \\sim O6A-C34A
 with sigma of 0.02
 O6A-C36A \\sim O6A-C35A
 with sigma of 0.04
 O2B-C19B \\sim O2B-C20B
 with sigma of 0.04
 C36A-C34A \\sim C37A-C35A
 with sigma of 0.04
 O8B-C42B \\sim O8B-C45B
 with sigma of 0.02
 C19B-C21B \\sim C18B-C20B
 with sigma of 0.04
 C27B-C29B \\sim C26B-C28B
 with sigma of 0.04
 C18A-C19A \\sim C19A-C20A \\sim C20A-C21A
 with sigma of 0.02
 O2A-C18A \\sim O2A-C21A
 with sigma of 0.02
 O4B-C26B \\sim O4B-C29B
 with sigma of 0.02
 O2A-C19A \\sim O2A-C20A
 with sigma of 0.04
 C29A-C28A \\sim C28A-C27A \\sim C27A-C26A
 with sigma of 0.02
 O8B-C43B \\sim O8B-C44B
 with sigma of 0.04
 C19A-C21A \\sim C18A-C20A
 with sigma of 0.04
 O4A-C29A \\sim O4A-C26A
 with sigma of 0.02
 C28A-C26A \\sim C29A-C27A
 with sigma of 0.04
 O8A-C42A \\sim O8A-C45A
 with sigma of 0.02
 C42B-C43B \\sim C43B-C44B \\sim C44B-C45B
 with sigma of 0.02
 O8A-C43A \\sim O8A-C44A
 with sigma of 0.04
 O4A-C28A \\sim O4A-C27A
 with sigma of 0.04
 C43B-C45B \\sim C42B-C44B
 with sigma of 0.04
 O9A-C62A \\sim O9A-C59A
 with sigma of 0.02
 C42A-C43A \\sim C43A-C44A \\sim C44A-C45A
 with sigma of 0.02
 O9A-C61A \\sim O9A-C60A
 with sigma of 0.04
 C43A-C45A \\sim C42A-C44A
 with sigma of 0.04
 O9B-C62B \\sim O9B-C59B
 with sigma of 0.02
 C44A-C43A \\sim C44B-C43B
 with sigma of 0.02
 O9B-C61B \\sim O9B-C60B
 with sigma of 0.04
 C61B-C59B \\sim C62B-C60B
 with sigma of 0.04
 C62A-C61A \\sim C61A-C60A \\sim C60A-C59A
 with sigma of 0.02
 C62A-C59A \\sim C62B-C59B
 with sigma of 0.02
 C61A-C59A \\sim C62A-C60A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim O6B \\sim C34B \\sim C35B
\\sim C36B \\sim C37B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O2A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim O2B \\sim C18B \\sim C19B
\\sim C20B \\sim C21B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O4A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim O4B \\sim C26B \\sim C27B
\\sim C28B \\sim C29B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O8A \\sim C42A \\sim C43A \\sim C44A \\sim C45A \\sim O8B \\sim C42B \\sim C43B
\\sim C44B \\sim C45B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O9A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim O9B \\sim C59B \\sim C60B
\\sim C61B \\sim C62B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 O8A, C42A, C43A, C44A, C45A, O8B, C42B, C43B, C44B, C45B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O4B)=Sof(C26B)=Sof(H26C)=Sof(H26D)=Sof(C27B)=Sof(H27C)=Sof(H27D)=
 Sof(C28B)=Sof(H28C)=Sof(H28D)=Sof(C29B)=Sof(H29C)=Sof(H29D)=1-FVAR(1)
 Sof(O4A)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(C27A)=Sof(H27A)=Sof(H27B)=
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(C29A)=Sof(H29A)=Sof(H29B)=FVAR(1)
 Sof(O9B)=Sof(C59B)=Sof(H59C)=Sof(H59D)=Sof(C60B)=Sof(H60C)=Sof(H60D)=
 Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=1-FVAR(2)
 Sof(O9A)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=Sof(H62A)=Sof(H62B)=FVAR(2)
 Sof(O8B)=Sof(C42B)=Sof(H42C)=Sof(H42D)=Sof(C43B)=Sof(H43C)=Sof(H43D)=
 Sof(C44B)=Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=1-FVAR(3)
 Sof(O8A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=FVAR(3)
 Sof(O2B)=Sof(C18B)=Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=
 Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(C21B)=Sof(H21C)=Sof(H21D)=1-FVAR(4)
 Sof(O2A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=FVAR(4)
 Sof(O6B)=Sof(C34B)=Sof(H34C)=Sof(H34D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=
 Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C37B)=Sof(H37C)=Sof(H37D)=1-FVAR(5)
 Sof(O6A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C35A)=Sof(H35A)=Sof(H35B)=
 Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C50(H50)
6.b Secondary CH2 refined with riding coordinates:
 C01U(H01A,H01B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C18A(H18A,H18B), C19A(H19A,H19B), C20A(H20A,
 H20B), C21A(H21A,H21B), C26A(H26A,H26B), C27A(H27A,H27B), C28A(H28A,H28B),
 C29A(H29A,H29B), C34A(H34A,H34B), C35A(H35A,H35B), C36A(H36A,H36B), C37A(H37A,
 H37B), C42A(H42A,H42B), C43A(H43A,H43B), C44A(H44A,H44B), C45A(H45A,H45B),
 C18B(H18C,H18D), C19B(H19C,H19D), C20B(H20C,H20D), C21B(H21C,H21D), C26B(H26C,
 H26D), C27B(H27C,H27D), C28B(H28C,H28D), C29B(H29C,H29D), C34B(H34C,H34D),
 C35B(H35C,H35D), C36B(H36C,H36D), C37B(H37C,H37D), C42B(H42C,H42D), C43B(H43C,
 H43D), C44B(H44C,H44D), C45B(H45C,H45D), C59A(H59A,H59B), C60A(H60A,H60B),
 C61A(H61A,H61B), C62A(H62A,H62B), C59B(H59C,H59D), C60B(H60C,H60D), C61B(H61C,
 H61D), C62B(H62C,H62D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C48(H48), C49(H49),
 C52(H52), C53(H53), C54(H54), C55(H55)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.31345(4) 0.23645(4) 0.20174(3) 0.03129(17) Uani 1 1 d . . . . .
Ni2 Ni 0.67305(4) 0.58630(4) 0.17274(3) 0.03389(17) Uani 1 1 d . . . . .
K1 K 0.67964(8) 0.23806(7) 0.32150(4) 0.0377(3) Uani 1 1 d . . . . .
K2 K 0.64377(8) 0.37939(6) 0.20437(5) 0.0379(3) Uani 1 1 d . . . . .
K3 K 0.35185(7) 0.43858(6) 0.19638(4) 0.0349(3) Uani 1 1 d . . . . .
K4 K 0.34923(8) 0.60535(7) 0.28658(5) 0.0423(3) Uani 1 1 d . . . . .
O1 O 0.5569(3) 0.1972(3) 0.39220(16) 0.0600(12) Uani 1 1 d . . . . .
O3 O 0.7998(2) 0.3152(2) 0.26335(17) 0.0510(11) Uani 1 1 d . . . . .
O5 O 0.4847(3) 0.4005(2) 0.12859(14) 0.0441(9) Uani 1 1 d . . . . .
O7 O 0.2067(2) 0.5159(2) 0.23894(14) 0.0424(9) Uani 1 1 d . . . . .
N1 N 0.4377(3) 0.2022(2) 0.19287(15) 0.0297(9) Uani 1 1 d . . . . .
N2 N 0.3790(3) 0.2948(2) 0.25879(16) 0.0310(9) Uani 1 1 d . . . . .
N3 N 0.5894(3) 0.2255(2) 0.21774(16) 0.0348(10) Uani 1 1 d . . . . .
N4 N 0.5333(3) 0.3373(2) 0.28636(16) 0.0319(10) Uani 1 1 d . . . . .
N5 N 0.5423(3) 0.6100(2) 0.15817(16) 0.0322(10) Uani 1 1 d . . . . .
N6 N 0.6326(3) 0.5442(2) 0.23652(16) 0.0319(10) Uani 1 1 d . . . . .
N7 N 0.4021(3) 0.5965(2) 0.18693(16) 0.0338(10) Uani 1 1 d . . . . .
N8 N 0.4926(3) 0.5075(2) 0.26977(16) 0.0331(10) Uani 1 1 d . . . . .
C1 C 0.5018(3) 0.2413(3) 0.22319(18) 0.0277(11) Uani 1 1 d . . . . .
C01U C 0.4435(5) 0.2490(5) 0.4342(3) 0.079(2) Uani 1 1 d . . . . .
H01A H 0.380047 0.239565 0.441295 0.095 Uiso 1 1 calc R U . . .
H01B H 0.453780 0.304408 0.432389 0.095 Uiso 1 1 calc R U . . .
C2 C 0.4712(3) 0.2961(3) 0.25898(18) 0.0277(11) Uani 1 1 d . . . . .
C3 C 0.3478(3) 0.3438(3) 0.2953(2) 0.0335(12) Uani 1 1 d . . . . .
H3 H 0.284456 0.344300 0.298851 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4026(3) 0.3894(3) 0.3252(2) 0.0352(12) Uani 1 1 d . . . . .
H4 H 0.376538 0.422321 0.348187 0.042 Uiso 1 1 calc R U . . .
C5 C 0.5038(3) 0.3909(3) 0.32389(19) 0.0317(11) Uani 1 1 d . . . . .
H5 H 0.532088 0.373651 0.358433 0.038 Uiso 1 1 calc R U . . .
C6 C 0.5818(3) 0.1709(3) 0.1801(2) 0.0324(12) Uani 1 1 d . . . . .
C7 C 0.6507(4) 0.1317(3) 0.1585(2) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.713335 0.140677 0.169771 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6248(4) 0.0808(4) 0.1212(2) 0.0548(16) Uani 1 1 d . . . . .
H8 H 0.670366 0.052893 0.106442 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5335(4) 0.0678(4) 0.1035(2) 0.0537(16) Uani 1 1 d . . . . .
H9 H 0.518204 0.032828 0.076314 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4652(4) 0.1048(3) 0.1249(2) 0.0431(14) Uani 1 1 d . . . . .
H10 H 0.402885 0.095017 0.113203 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4891(3) 0.1569(3) 0.16398(19) 0.0323(11) Uani 1 1 d . . . . .
C12 C 0.2606(4) 0.1870(3) 0.1394(2) 0.0412(13) Uani 1 1 d . . . . .
H12A H 0.271523 0.132243 0.142141 0.062 Uiso 1 1 calc R U . . .
H12B H 0.288746 0.207139 0.110100 0.062 Uiso 1 1 calc R U . . .
H12C H 0.194753 0.196698 0.134279 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1957(3) 0.2731(3) 0.2171(2) 0.0424(13) Uani 1 1 d . . . . .
H13A H 0.147912 0.254310 0.191080 0.064 Uiso 1 1 calc R U . . .
H13B H 0.195567 0.328753 0.216823 0.064 Uiso 1 1 calc R U . . .
H13C H 0.184083 0.254876 0.250997 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4625(4) 0.2112(4) 0.3863(3) 0.0547(16) Uani 1 1 d . . . . .
H15A H 0.427985 0.163007 0.381469 0.066 Uiso 1 1 calc R U . . .
H15B H 0.445168 0.244338 0.356340 0.066 Uiso 1 1 calc R U . . .
C16 C 0.5110(6) 0.2126(6) 0.4742(3) 0.096(3) Uani 1 1 d . . . . .
H16A H 0.480245 0.175673 0.494883 0.115 Uiso 1 1 calc R U . . .
H16B H 0.541788 0.251375 0.497388 0.115 Uiso 1 1 calc R U . . .
C17 C 0.5785(5) 0.1731(5) 0.4441(3) 0.080(2) Uani 1 1 d . . . . .
H17A H 0.641728 0.187752 0.457175 0.096 Uiso 1 1 calc R U . . .
H17B H 0.572607 0.117335 0.446805 0.096 Uiso 1 1 calc R U . . .
C22 C 0.8676(4) 0.3662(4) 0.2881(3) 0.0614(18) Uani 1 1 d . . . . .
H22A H 0.848578 0.386144 0.320514 0.074 Uiso 1 1 calc R U . . .
H22B H 0.878062 0.409455 0.265350 0.074 Uiso 1 1 calc R U . . .
C23 C 0.9521(4) 0.3183(4) 0.2984(3) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.950813 0.287150 0.329676 0.080 Uiso 1 1 calc R U . . .
H23B H 1.007990 0.349912 0.301897 0.080 Uiso 1 1 calc R U . . .
C24 C 0.9465(4) 0.2696(4) 0.2510(3) 0.067(2) Uani 1 1 d . . . . .
H24A H 0.980688 0.221592 0.257734 0.080 Uiso 1 1 calc R U . . .
H24B H 0.970765 0.296674 0.222361 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8450(4) 0.2547(3) 0.2390(3) 0.0588(18) Uani 1 1 d . . . . .
H25A H 0.826963 0.255116 0.201418 0.071 Uiso 1 1 calc R U . . .
H25B H 0.828827 0.204844 0.252742 0.071 Uiso 1 1 calc R U . . .
C30 C 0.4608(4) 0.3291(3) 0.1044(2) 0.0507(15) Uani 1 1 d . . . . .
H30A H 0.413846 0.303124 0.122144 0.061 Uiso 1 1 calc R U . . .
H30B H 0.515067 0.295904 0.105572 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4247(5) 0.3458(3) 0.0504(2) 0.0599(18) Uani 1 1 d . . . . .
H31A H 0.357604 0.352149 0.046815 0.072 Uiso 1 1 calc R U . . .
H31B H 0.440438 0.304769 0.027211 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4711(5) 0.4185(4) 0.0392(2) 0.065(2) Uani 1 1 d . . . . .
H32A H 0.530783 0.408612 0.026671 0.078 Uiso 1 1 calc R U . . .
H32B H 0.432801 0.448781 0.013212 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4833(4) 0.4585(3) 0.0897(2) 0.0491(15) Uani 1 1 d . . . . .
H33A H 0.541203 0.487447 0.093565 0.059 Uiso 1 1 calc R U . . .
H33B H 0.432265 0.494274 0.092353 0.059 Uiso 1 1 calc R U . . .
C38 C 0.1590(4) 0.5686(3) 0.2031(2) 0.0469(14) Uani 1 1 d . . . . .
H38A H 0.172481 0.557536 0.167709 0.056 Uiso 1 1 calc R U . . .
H38B H 0.178181 0.621328 0.211786 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0577(4) 0.5590(4) 0.2070(3) 0.0516(16) Uani 1 1 d . . . . .
H39A H 0.031944 0.605367 0.221028 0.062 Uiso 1 1 calc R U . . .
H39B H 0.024067 0.547991 0.172910 0.062 Uiso 1 1 calc R U . . .
C40 C 0.0521(4) 0.4931(4) 0.2427(3) 0.0587(18) Uani 1 1 d . . . . .
H40A H 0.002933 0.500603 0.264962 0.070 Uiso 1 1 calc R U . . .
H40B H 0.041186 0.444988 0.223508 0.070 Uiso 1 1 calc R U . . .
C41 C 0.1433(4) 0.4932(4) 0.2734(2) 0.0500(15) Uani 1 1 d . . . . .
H41A H 0.144500 0.529388 0.302346 0.060 Uiso 1 1 calc R U . . .
H41B H 0.158568 0.442000 0.287292 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4916(3) 0.5825(3) 0.19363(19) 0.0298(11) Uani 1 1 d . . . . .
C47 C 0.5408(3) 0.5409(3) 0.2375(2) 0.0311(11) Uani 1 1 d . . . . .
C48 C 0.6816(3) 0.5087(3) 0.2787(2) 0.0343(12) Uani 1 1 d . . . . .
H48 H 0.746315 0.509980 0.281370 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6425(3) 0.4734(3) 0.3151(2) 0.0363(12) Uani 1 1 d . . . . .
H49 H 0.680241 0.448428 0.341760 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5403(3) 0.4712(3) 0.31594(19) 0.0309(11) Uani 1 1 d . . . . .
H50 H 0.526604 0.502282 0.346040 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3935(3) 0.6386(3) 0.1419(2) 0.0354(12) Uani 1 1 d . . . . .
C52 C 0.3156(4) 0.6704(3) 0.1146(2) 0.0498(16) Uani 1 1 d . . . . .
H52 H 0.257755 0.666852 0.126995 0.060 Uiso 1 1 calc R U . . .
C53 C 0.3253(4) 0.7067(4) 0.0696(3) 0.0608(19) Uani 1 1 d . . . . .
H53 H 0.273159 0.728500 0.050418 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4096(4) 0.7124(4) 0.0510(3) 0.0560(17) Uani 1 1 d . . . . .
H54 H 0.413601 0.737500 0.019304 0.067 Uiso 1 1 calc R U . . .
C55 C 0.4873(4) 0.6827(3) 0.0776(2) 0.0416(13) Uani 1 1 d . . . . .
H55 H 0.544897 0.687338 0.064951 0.050 Uiso 1 1 calc R U . . .
C56 C 0.4789(3) 0.6459(3) 0.1232(2) 0.0338(12) Uani 1 1 d . . . . .
C57 C 0.7026(4) 0.6216(4) 0.1072(2) 0.0473(15) Uani 1 1 d . . . . .
H57A H 0.693308 0.676584 0.104757 0.071 Uiso 1 1 calc R U . . .
H57B H 0.662973 0.596370 0.079722 0.071 Uiso 1 1 calc R U . . .
H57C H 0.766468 0.609702 0.103708 0.071 Uiso 1 1 calc R U . . .
C58 C 0.7982(4) 0.5594(3) 0.1932(2) 0.0465(15) Uani 1 1 d . . . . .
H58A H 0.835848 0.576070 0.166894 0.070 Uiso 1 1 calc R U . . .
H58B H 0.803190 0.504219 0.197346 0.070 Uiso 1 1 calc R U . . .
H58C H 0.819315 0.584183 0.225894 0.070 Uiso 1 1 calc R U . . .
O2A O 0.7510(18) 0.341(2) 0.4014(14) 0.061(5) Uani 0.53(4) 1 d D U P A 1
O4A O 0.7064(7) 0.3621(5) 0.1104(5) 0.060(3) Uani 0.553(10) 1 d D U P B 1
O6A O 0.2442(6) 0.4334(3) 0.1019(2) 0.0579(19) Uani 0.911(9) 1 d D U P C 1
O8A O 0.4415(19) 0.6001(17) 0.3814(12) 0.098(6) Uani 0.303(18) 1 d D U P D 1
C18A C 0.695(2) 0.3692(17) 0.4410(9) 0.072(5) Uani 0.53(4) 1 d D U P A 1
H18A H 0.641569 0.336029 0.442146 0.086 Uiso 0.53(4) 1 calc R U P A 1
H18B H 0.673484 0.421247 0.432199 0.086 Uiso 0.53(4) 1 calc R U P A 1
C19A C 0.7545(13) 0.370(2) 0.4949(7) 0.093(7) Uani 0.53(4) 1 d D U P A 1
H19A H 0.740671 0.324857 0.515533 0.112 Uiso 0.53(4) 1 calc R U P A 1
H19B H 0.743710 0.416324 0.514316 0.112 Uiso 0.53(4) 1 calc R U P A 1
C20A C 0.8571(17) 0.3665(19) 0.4807(9) 0.092(7) Uani 0.53(4) 1 d D U P A 1
H20A H 0.890256 0.413709 0.491543 0.111 Uiso 0.53(4) 1 calc R U P A 1
H20B H 0.890245 0.322774 0.497560 0.111 Uiso 0.53(4) 1 calc R U P A 1
C21A C 0.848(2) 0.3577(18) 0.4202(10) 0.071(6) Uani 0.53(4) 1 d D U P A 1
H21A H 0.867555 0.405127 0.404418 0.085 Uiso 0.53(4) 1 calc R U P A 1
H21B H 0.887311 0.315810 0.410662 0.085 Uiso 0.53(4) 1 calc R U P A 1
C26A C 0.7466(11) 0.2990(8) 0.0884(7) 0.068(4) Uani 0.553(10) 1 d D U P B 1
H26A H 0.708121 0.281152 0.057286 0.082 Uiso 0.553(10) 1 calc R U P B 1
H26B H 0.756113 0.256654 0.113200 0.082 Uiso 0.553(10) 1 calc R U P B 1
C27A C 0.8331(11) 0.3284(9) 0.0756(8) 0.114(5) Uani 0.553(10) 1 d D U P B 1
H27A H 0.883048 0.313314 0.102140 0.137 Uiso 0.553(10) 1 calc R U P B 1
H27B H 0.846543 0.307667 0.042150 0.137 Uiso 0.553(10) 1 calc R U P B 1
C28A C 0.8264(13) 0.4092(11) 0.0729(11) 0.116(7) Uani 0.553(10) 1 d D U P B 1
H28A H 0.835542 0.427357 0.038141 0.139 Uiso 0.553(10) 1 calc R U P B 1
H28B H 0.872789 0.433044 0.098146 0.139 Uiso 0.553(10) 1 calc R U P B 1
C29A C 0.7356(11) 0.4273(9) 0.0845(8) 0.087(5) Uani 0.553(10) 1 d D U P B 1
H29A H 0.736548 0.472685 0.106863 0.104 Uiso 0.553(10) 1 calc R U P B 1
H29B H 0.694481 0.437201 0.052677 0.104 Uiso 0.553(10) 1 calc R U P B 1
C34A C 0.2168(6) 0.4846(5) 0.0627(4) 0.069(3) Uani 0.911(9) 1 d D U P C 1
H34A H 0.237687 0.467887 0.029953 0.083 Uiso 0.911(9) 1 calc R U P C 1
H34B H 0.241463 0.535862 0.071230 0.083 Uiso 0.911(9) 1 calc R U P C 1
C35A C 0.1128(6) 0.4844(6) 0.0591(4) 0.099(3) Uani 0.911(9) 1 d D U P C 1
H35A H 0.090089 0.530533 0.075063 0.119 Uiso 0.911(9) 1 calc R U P C 1
H35B H 0.085230 0.481610 0.022887 0.119 Uiso 0.911(9) 1 calc R U P C 1
C36A C 0.0911(6) 0.4138(6) 0.0884(4) 0.103(4) Uani 0.911(9) 1 d D U P C 1
H36A H 0.069754 0.426915 0.121731 0.124 Uiso 0.911(9) 1 calc R U P C 1
H36B H 0.044107 0.382429 0.068229 0.124 Uiso 0.911(9) 1 calc R U P C 1
C37A C 0.1818(6) 0.3735(5) 0.0958(4) 0.075(3) Uani 0.911(9) 1 d D U P C 1
H37A H 0.186767 0.340729 0.126697 0.090 Uiso 0.911(9) 1 calc R U P C 1
H37B H 0.191146 0.342220 0.065528 0.090 Uiso 0.911(9) 1 calc R U P C 1
C42A C 0.517(3) 0.655(2) 0.3939(15) 0.110(7) Uani 0.303(18) 1 d D U P D 1
H42A H 0.490750 0.705534 0.401110 0.132 Uiso 0.303(18) 1 calc R U P D 1
H42B H 0.551562 0.660947 0.364068 0.132 Uiso 0.303(18) 1 calc R U P D 1
C43A C 0.580(2) 0.630(3) 0.4398(16) 0.120(8) Uani 0.303(18) 1 d D U P D 1
H43A H 0.595025 0.672612 0.463892 0.145 Uiso 0.303(18) 1 calc R U P D 1
H43B H 0.637252 0.609088 0.429237 0.145 Uiso 0.303(18) 1 calc R U P D 1
C44A C 0.527(2) 0.569(2) 0.4641(14) 0.118(8) Uani 0.303(18) 1 d D U P D 1
H44A H 0.556425 0.519141 0.462159 0.142 Uiso 0.303(18) 1 calc R U P D 1
H44B H 0.521906 0.581301 0.500589 0.142 Uiso 0.303(18) 1 calc R U P D 1
C45A C 0.435(2) 0.569(3) 0.4340(14) 0.121(8) Uani 0.303(18) 1 d D U P D 1
H45A H 0.393006 0.600837 0.451616 0.145 Uiso 0.303(18) 1 calc R U P D 1
H45B H 0.411085 0.516896 0.431448 0.145 Uiso 0.303(18) 1 calc R U P D 1
O2B O 0.759(2) 0.337(3) 0.4121(17) 0.075(8) Uani 0.47(4) 1 d D U P A 2
O4B O 0.7656(10) 0.3471(7) 0.1318(4) 0.072(4) Uani 0.447(10) 1 d D U P B 2
O6B O 0.236(8) 0.454(5) 0.115(3) 0.072(11) Uani 0.089(9) 1 d D U P C 2
O8B O 0.4727(7) 0.6302(6) 0.3732(4) 0.068(3) Uani 0.697(18) 1 d D U P D 2
C18B C 0.710(2) 0.349(2) 0.4510(14) 0.086(7) Uani 0.47(4) 1 d D U P A 2
H18C H 0.698503 0.404276 0.455487 0.103 Uiso 0.47(4) 1 calc R U P A 2
H18D H 0.650161 0.322675 0.445485 0.103 Uiso 0.47(4) 1 calc R U P A 2
C19B C 0.7604(17) 0.322(2) 0.4899(10) 0.099(7) Uani 0.47(4) 1 d D U P A 2
H19C H 0.745279 0.345356 0.522122 0.119 Uiso 0.47(4) 1 calc R U P A 2
H19D H 0.751902 0.266301 0.492042 0.119 Uiso 0.47(4) 1 calc R U P A 2
C20B C 0.843(2) 0.3377(19) 0.4823(10) 0.091(8) Uani 0.47(4) 1 d D U P A 2
H20C H 0.862623 0.385490 0.500071 0.109 Uiso 0.47(4) 1 calc R U P A 2
H20D H 0.884467 0.296526 0.495876 0.109 Uiso 0.47(4) 1 calc R U P A 2
C21B C 0.845(3) 0.345(2) 0.4339(14) 0.084(8) Uani 0.47(4) 1 d D U P A 2
H21C H 0.884207 0.305271 0.421102 0.100 Uiso 0.47(4) 1 calc R U P A 2
H21D H 0.869154 0.395283 0.425895 0.100 Uiso 0.47(4) 1 calc R U P A 2
C26B C 0.8493(12) 0.3825(11) 0.1245(7) 0.082(5) Uani 0.447(10) 1 d D U P B 2
H26C H 0.896013 0.343601 0.119683 0.098 Uiso 0.447(10) 1 calc R U P B 2
H26D H 0.871333 0.413332 0.155031 0.098 Uiso 0.447(10) 1 calc R U P B 2
C27B C 0.8337(16) 0.4323(15) 0.0778(10) 0.097(7) Uani 0.447(10) 1 d D U P B 2
H27C H 0.882966 0.425929 0.055560 0.117 Uiso 0.447(10) 1 calc R U P B 2
H27D H 0.830064 0.486427 0.087558 0.117 Uiso 0.447(10) 1 calc R U P B 2
C28B C 0.7428(17) 0.4044(14) 0.0511(10) 0.118(7) Uani 0.447(10) 1 d D U P B 2
H28C H 0.748877 0.388935 0.015374 0.142 Uiso 0.447(10) 1 calc R U P B 2
H28D H 0.695776 0.444507 0.050613 0.142 Uiso 0.447(10) 1 calc R U P B 2
C29B C 0.7177(15) 0.3361(14) 0.0830(9) 0.079(5) Uani 0.447(10) 1 d D U P B 2
H29C H 0.651129 0.334533 0.085024 0.094 Uiso 0.447(10) 1 calc R U P B 2
H29D H 0.736395 0.287996 0.067706 0.094 Uiso 0.447(10) 1 calc R U P B 2
C34B C 0.194(9) 0.504(6) 0.071(4) 0.076(11) Uani 0.089(9) 1 d D U P C 2
H34C H 0.139644 0.531151 0.080126 0.091 Uiso 0.089(9) 1 calc R U P C 2
H34D H 0.238678 0.541089 0.060625 0.091 Uiso 0.089(9) 1 calc R U P C 2
C35B C 0.167(6) 0.448(5) 0.028(3) 0.094(12) Uani 0.089(9) 1 d D U P C 2
H35C H 0.115536 0.466631 0.003953 0.112 Uiso 0.089(9) 1 calc R U P C 2
H35D H 0.219545 0.436865 0.008200 0.112 Uiso 0.089(9) 1 calc R U P C 2
C36B C 0.141(6) 0.378(5) 0.056(3) 0.095(11) Uani 0.089(9) 1 d D U P C 2
H36C H 0.183989 0.335532 0.053083 0.115 Uiso 0.089(9) 1 calc R U P C 2
H36D H 0.078256 0.361133 0.043920 0.115 Uiso 0.089(9) 1 calc R U P C 2
C37B C 0.147(7) 0.407(6) 0.111(3) 0.080(10) Uani 0.089(9) 1 d D U P C 2
H37C H 0.151898 0.364991 0.136099 0.096 Uiso 0.089(9) 1 calc R U P C 2
H37D H 0.094327 0.439408 0.116396 0.096 Uiso 0.089(9) 1 calc R U P C 2
C42B C 0.5615(8) 0.6536(7) 0.3675(5) 0.083(3) Uani 0.697(18) 1 d D U P D 2
H42C H 0.564344 0.709413 0.363562 0.100 Uiso 0.697(18) 1 calc R U P D 2
H42D H 0.583527 0.629304 0.337231 0.100 Uiso 0.697(18) 1 calc R U P D 2
C43B C 0.6168(10) 0.6289(12) 0.4155(6) 0.133(5) Uani 0.697(18) 1 d D U P D 2
H43C H 0.664843 0.593275 0.407230 0.159 Uiso 0.697(18) 1 calc R U P D 2
H43D H 0.646760 0.673446 0.433220 0.159 Uiso 0.697(18) 1 calc R U P D 2
C44B C 0.5578(10) 0.5916(13) 0.4492(6) 0.118(5) Uani 0.697(18) 1 d D U P D 2
H44C H 0.567892 0.612468 0.484403 0.142 Uiso 0.697(18) 1 calc R U P D 2
H44D H 0.568704 0.536140 0.450538 0.142 Uiso 0.697(18) 1 calc R U P D 2
C45B C 0.4639(10) 0.6092(11) 0.4245(5) 0.100(4) Uani 0.697(18) 1 d D U P D 2
H45C H 0.424053 0.564088 0.425308 0.120 Uiso 0.697(18) 1 calc R U P D 2
H45D H 0.437112 0.651263 0.442802 0.120 Uiso 0.697(18) 1 calc R U P D 2
O9A O 0.2030(9) 0.4057(11) 0.4930(5) 0.142(6) Uani 0.651(19) 1 d D U P E 1
C59A C 0.2623(9) 0.4006(13) 0.4548(7) 0.092(5) Uani 0.651(19) 1 d D U P E 1
H59A H 0.309227 0.440903 0.460076 0.110 Uiso 0.651(19) 1 calc R U P E 1
H59B H 0.293686 0.350838 0.457107 0.110 Uiso 0.651(19) 1 calc R U P E 1
C60A C 0.2134(14) 0.4086(13) 0.4070(7) 0.094(5) Uani 0.651(19) 1 d D U P E 1
H60A H 0.230047 0.367916 0.383749 0.113 Uiso 0.651(19) 1 calc R U P E 1
H60B H 0.226978 0.458234 0.391896 0.113 Uiso 0.651(19) 1 calc R U P E 1
C61A C 0.1214(19) 0.404(4) 0.4134(10) 0.094(6) Uani 0.651(19) 1 d D U P E 1
H61A H 0.085261 0.440794 0.390979 0.113 Uiso 0.651(19) 1 calc R U P E 1
H61B H 0.097623 0.352203 0.405389 0.113 Uiso 0.651(19) 1 calc R U P E 1
C62A C 0.1184(15) 0.421(2) 0.4646(10) 0.103(6) Uani 0.651(19) 1 d D U P E 1
H62A H 0.070169 0.390617 0.478187 0.123 Uiso 0.651(19) 1 calc R U P E 1
H62B H 0.103164 0.475449 0.468116 0.123 Uiso 0.651(19) 1 calc R U P E 1
O9B O 0.258(2) 0.451(2) 0.4521(13) 0.144(8) Uani 0.349(19) 1 d D U P E 2
C59B C 0.223(3) 0.444(3) 0.4067(14) 0.115(9) Uani 0.349(19) 1 d D U P E 2
H59C H 0.260361 0.409418 0.387511 0.138 Uiso 0.349(19) 1 calc R U P E 2
H59D H 0.219105 0.493831 0.389293 0.138 Uiso 0.349(19) 1 calc R U P E 2
C60B C 0.117(4) 0.407(7) 0.410(2) 0.097(9) Uani 0.349(19) 1 d D U P E 2
H60C H 0.069224 0.432011 0.386285 0.116 Uiso 0.349(19) 1 calc R U P E 2
H60D H 0.114678 0.351082 0.404027 0.116 Uiso 0.349(19) 1 calc R U P E 2
C61B C 0.109(3) 0.429(5) 0.473(2) 0.111(9) Uani 0.349(19) 1 d D U P E 2
H61C H 0.103830 0.383460 0.494421 0.133 Uiso 0.349(19) 1 calc R U P E 2
H61D H 0.057032 0.463744 0.476644 0.133 Uiso 0.349(19) 1 calc R U P E 2
C62B C 0.212(2) 0.474(3) 0.4867(13) 0.140(9) Uani 0.349(19) 1 d D U P E 2
H62C H 0.205208 0.529671 0.485283 0.168 Uiso 0.349(19) 1 calc R U P E 2
H62D H 0.241755 0.459279 0.521178 0.168 Uiso 0.349(19) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 K3 3.6114(13) . ?
Ni1 K4 3.3702(13) 2_545 ?
Ni1 N1 1.969(4) . ?
Ni1 N2 1.975(4) . ?
Ni1 C12 1.936(5) . ?
Ni1 C13 1.938(5) . ?
Ni2 K1 3.4379(13) 2_655 ?
Ni2 K2 3.7744(13) . ?
Ni2 N5 1.967(4) . ?
Ni2 N6 1.984(4) . ?
Ni2 C57 1.924(6) . ?
Ni2 C58 1.922(5) . ?
K1 O1 2.830(4) . ?
K1 O3 2.818(4) . ?
K1 N3 2.897(4) . ?
K1 N4 2.848(4) . ?
K1 O2A 2.88(4) . ?
K1 O2B 3.07(5) . ?
K2 O3 2.855(4) . ?
K2 O5 2.919(4) . ?
K2 N3 2.860(4) . ?
K2 N4 2.939(4) . ?
K2 O4A 2.747(10) . ?
K2 O4B 2.821(13) . ?
K3 O5 2.873(4) . ?
K3 O7 2.870(4) . ?
K3 N7 2.898(4) . ?
K3 N8 2.927(4) . ?
K3 O6A 2.786(7) . ?
K3 O6B 2.59(11) . ?
K4 O7 2.804(4) . ?
K4 N7 2.816(4) . ?
K4 N8 2.803(4) . ?
K4 O8A 2.70(3) . ?
K4 O8B 2.777(10) . ?
O1 C15 1.405(7) . ?
O1 C17 1.426(7) . ?
O3 C22 1.442(7) . ?
O3 C25 1.445(7) . ?
O5 C30 1.434(7) . ?
O5 C33 1.444(6) . ?
O7 C38 1.446(6) . ?
O7 C41 1.429(6) . ?
N1 C1 1.351(6) . ?
N1 C11 1.384(6) . ?
N2 C2 1.360(6) . ?
N2 C3 1.405(6) . ?
N3 C1 1.346(6) . ?
N3 C6 1.375(6) . ?
N4 C2 1.315(6) . ?
N4 C5 1.466(6) . ?
N5 C46 1.350(6) . ?
N5 C56 1.384(6) . ?
N6 C47 1.358(6) . ?
N6 C48 1.396(6) . ?
N7 C46 1.334(6) . ?
N7 C51 1.388(6) . ?
N8 C47 1.307(6) . ?
N8 C50 1.474(6) . ?
C1 C2 1.454(7) . ?
C01U H01A 0.9900 . ?
C01U H01B 0.9900 . ?
C01U C15 1.475(9) . ?
C01U C16 1.504(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.329(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.498(7) . ?
C5 H5 1.0000 . ?
C5 C50 1.537(7) . ?
C6 C7 1.400(7) . ?
C6 C11 1.406(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.352(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.510(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.517(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.482(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.498(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.491(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.501(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.486(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C46 C47 1.481(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.327(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.510(7) . ?
C50 H50 1.0000 . ?
C51 C52 1.399(7) . ?
C51 C56 1.409(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O2A C18A 1.48(3) . ?
O2A C21A 1.49(3) . ?
O4A C26A 1.414(14) . ?
O4A C29A 1.425(14) . ?
O6A C34A 1.392(10) . ?
O6A C37A 1.398(9) . ?
O8A C42A 1.49(3) . ?
O8A C45A 1.50(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.57(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.60(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C21A 1.58(2) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C26A C27A 1.452(16) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C27A C28A 1.428(17) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C28A C29A 1.443(18) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34A C35A 1.527(11) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35A C36A 1.516(11) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.508(11) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C43A 1.503(16) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C44A 1.511(16) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.481(16) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
O2B C18B 1.33(4) . ?
O2B C21B 1.34(4) . ?
O4B C26B 1.416(17) . ?
O4B C29B 1.40(2) . ?
O6B C34B 1.53(11) . ?
O6B C37B 1.54(11) . ?
O8B C42B 1.397(12) . ?
O8B C45B 1.418(13) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.29(3) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C19B C20B 1.29(3) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B C21B 1.28(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C27B 1.50(2) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C27B C28B 1.52(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C28B C29B 1.54(2) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C34B C35B 1.51(8) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C36B 1.51(8) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C37B 1.52(8) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.483(12) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C43B C44B 1.465(13) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44B C45B 1.491(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
O9A C59A 1.407(16) . ?
O9A C62A 1.40(2) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C59A C60A 1.380(16) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.39(2) . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.38(2) . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
O9B C59B 1.25(2) . ?
O9B C62B 1.26(2) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C60B 1.72(5) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.71(5) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.72(5) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?

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
K4 Ni1 K3 142.75(3) 2_545 . ?
N1 Ni1 K3 98.37(12) . . ?
N1 Ni1 K4 118.87(12) . 2_545 ?
N1 Ni1 N2 82.39(16) . . ?
N2 Ni1 K3 56.66(12) . . ?
N2 Ni1 K4 125.45(12) . 2_545 ?
C12 Ni1 K3 117.41(17) . . ?
C12 Ni1 K4 63.05(16) . 2_545 ?
C12 Ni1 N1 93.0(2) . . ?
C12 Ni1 N2 171.5(2) . . ?
C12 Ni1 C13 92.4(2) . . ?
C13 Ni1 K3 80.07(17) . . ?
C13 Ni1 K4 62.95(17) . 2_545 ?
C13 Ni1 N1 174.5(2) . . ?
C13 Ni1 N2 92.4(2) . . ?
K1 Ni2 K2 146.02(3) 2_655 . ?
N5 Ni2 K1 116.36(12) . 2_655 ?
N5 Ni2 K2 96.51(12) . . ?
N5 Ni2 N6 81.93(16) . . ?
N6 Ni2 K1 120.28(12) . 2_655 ?
N6 Ni2 K2 53.13(12) . . ?
C57 Ni2 K1 65.25(18) . 2_655 ?
C57 Ni2 K2 123.48(19) . . ?
C57 Ni2 N5 94.3(2) . . ?
C57 Ni2 N6 174.3(2) . . ?
C58 Ni2 K1 66.27(17) . 2_655 ?
C58 Ni2 K2 80.26(17) . . ?
C58 Ni2 N5 174.5(2) . . ?
C58 Ni2 N6 92.6(2) . . ?
C58 Ni2 C57 91.2(2) . . ?
O1 K1 N3 109.67(13) . . ?
O1 K1 N4 81.36(12) . . ?
O1 K1 O2A 83.8(5) . . ?
O1 K1 O2B 81.5(7) . . ?
O3 K1 O1 165.31(14) . . ?
O3 K1 N3 77.18(12) . . ?
O3 K1 N4 91.69(12) . . ?
O3 K1 O2A 83.6(6) . . ?
O3 K1 O2B 86.5(8) . . ?
N3 K1 O2B 149.7(9) . . ?
N4 K1 N3 59.56(12) . . ?
N4 K1 O2A 92.7(7) . . ?
N4 K1 O2B 96.2(8) . . ?
O2A K1 N3 145.2(7) . . ?
O3 K2 O5 162.60(12) . . ?
O3 K2 N3 77.18(11) . . ?
O3 K2 N4 89.09(12) . . ?
O5 K2 N4 93.44(11) . . ?
N3 K2 O5 89.39(11) . . ?
N3 K2 N4 58.94(12) . . ?
O4A K2 O3 96.2(3) . . ?
O4A K2 O5 74.4(3) . . ?
O4A K2 N3 97.6(2) . . ?
O4A K2 N4 154.2(2) . . ?
O4B K2 O3 75.5(3) . . ?
O4B K2 O5 95.2(3) . . ?
O4B K2 N3 95.8(3) . . ?
O4B K2 N4 153.2(3) . . ?
O5 K3 N7 88.39(11) . . ?
O5 K3 N8 91.20(11) . . ?
O7 K3 O5 160.76(11) . . ?
O7 K3 N7 77.72(11) . . ?
O7 K3 N8 92.99(11) . . ?
N7 K3 N8 59.27(12) . . ?
O6A K3 O5 78.56(18) . . ?
O6A K3 O7 89.24(18) . . ?
O6A K3 N7 94.62(15) . . ?
O6A K3 N8 152.47(16) . . ?
O6B K3 O5 87(2) . . ?
O6B K3 O7 80(2) . . ?
O6B K3 N7 88.9(18) . . ?
O6B K3 N8 148.2(18) . . ?
O7 K4 N7 80.16(11) . . ?
N8 K4 O7 97.18(12) . . ?
N8 K4 N7 61.68(12) . . ?
O8A K4 O7 131.7(7) . . ?
O8A K4 N7 133.6(6) . . ?
O8A K4 N8 79.3(6) . . ?
O8B K4 O7 147.2(3) . . ?
O8B K4 N7 122.8(2) . . ?
O8B K4 N8 77.9(2) . . ?
C15 O1 K1 125.8(4) . . ?
C15 O1 C17 105.4(5) . . ?
C17 O1 K1 127.7(4) . . ?
K1 O3 K2 88.05(11) . . ?
C22 O3 K1 120.3(4) . . ?
C22 O3 K2 118.1(3) . . ?
C22 O3 C25 109.1(4) . . ?
C25 O3 K1 103.6(3) . . ?
C25 O3 K2 115.9(4) . . ?
K3 O5 K2 99.25(11) . . ?
C30 O5 K2 109.1(3) . . ?
C30 O5 K3 109.1(3) . . ?
C30 O5 C33 109.0(4) . . ?
C33 O5 K2 121.1(3) . . ?
C33 O5 K3 108.5(3) . . ?
K4 O7 K3 83.39(10) . . ?
C38 O7 K3 112.4(3) . . ?
C38 O7 K4 102.3(3) . . ?
C41 O7 K3 133.2(3) . . ?
C41 O7 K4 112.8(3) . . ?
C41 O7 C38 106.6(4) . . ?
C1 N1 Ni1 111.8(3) . . ?
C1 N1 C11 103.1(4) . . ?
C11 N1 Ni1 144.8(3) . . ?
Ni1 N2 K3 90.19(14) . . ?
C2 N2 Ni1 114.5(3) . . ?
C2 N2 K3 93.4(3) . . ?
C2 N2 C3 113.2(4) . . ?
C3 N2 Ni1 131.7(3) . . ?
C3 N2 K3 79.7(3) . . ?
K2 N3 K1 86.44(12) . . ?
C1 N3 K1 103.2(3) . . ?
C1 N3 K2 96.0(3) . . ?
C1 N3 C6 102.7(4) . . ?
C6 N3 K1 136.0(3) . . ?
C6 N3 K2 125.2(3) . . ?
K1 N4 K2 85.87(11) . . ?
C2 N4 K1 107.0(3) . . ?
C2 N4 K2 98.6(3) . . ?
C2 N4 C5 118.8(4) . . ?
C5 N4 K1 116.8(3) . . ?
C5 N4 K2 124.1(3) . . ?
C46 N5 Ni2 113.5(3) . . ?
C46 N5 C56 103.5(4) . . ?
C56 N5 Ni2 143.0(3) . . ?
Ni2 N6 K2 95.31(15) . . ?
C47 N6 Ni2 115.4(3) . . ?
C47 N6 K2 93.0(3) . . ?
C47 N6 C48 113.1(4) . . ?
C48 N6 Ni2 131.0(3) . . ?
C48 N6 K2 75.7(3) . . ?
K4 N7 K3 82.69(11) . . ?
C46 N7 K3 94.0(3) . . ?
C46 N7 K4 105.3(3) . . ?
C46 N7 C51 101.8(4) . . ?
C51 N7 K3 125.9(3) . . ?
C51 N7 K4 138.8(3) . . ?
K4 N8 K3 82.38(11) . . ?
C47 N8 K3 99.1(3) . . ?
C47 N8 K4 107.5(3) . . ?
C47 N8 C50 118.9(4) . . ?
C50 N8 K3 126.6(3) . . ?
C50 N8 K4 115.8(3) . . ?
K2 C1 K1 71.46(10) . . ?
N1 C1 K1 148.1(3) . . ?
N1 C1 K2 134.7(3) . . ?
N1 C1 C2 118.1(4) . . ?
N3 C1 K1 54.6(2) . . ?
N3 C1 K2 60.0(2) . . ?
N3 C1 N1 116.6(4) . . ?
N3 C1 C2 125.3(4) . . ?
C2 C1 K1 78.1(3) . . ?
C2 C1 K2 81.7(3) . . ?
H01A C01U H01B 109.1 . . ?
C15 C01U H01A 111.2 . . ?
C15 C01U H01B 111.2 . . ?
C15 C01U C16 103.1(6) . . ?
C16 C01U H01A 111.2 . . ?
C16 C01U H01B 111.2 . . ?
K2 C2 K1 70.11(9) . . ?
K3 C2 K1 146.34(15) . . ?
K3 C2 K2 81.27(11) . . ?
N2 C2 K1 146.0(3) . . ?
N2 C2 K2 143.5(3) . . ?
N2 C2 K3 63.0(2) . . ?
N2 C2 C1 111.8(4) . . ?
N4 C2 K1 51.7(2) . . ?
N4 C2 K2 58.9(3) . . ?
N4 C2 K3 98.4(3) . . ?
N4 C2 N2 130.1(4) . . ?
N4 C2 C1 118.1(4) . . ?
C1 C2 K1 77.6(3) . . ?
C1 C2 K2 73.3(3) . . ?
C1 C2 K3 111.3(3) . . ?
K3 C3 H3 101.0 . . ?
N2 C3 K3 73.7(3) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 K3 95.7(3) . . ?
C4 C3 N2 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
K3 C4 H4 114.0 . . ?
C3 C4 K3 62.0(3) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.6(5) . . ?
C5 C4 K3 94.5(3) . . ?
C5 C4 H4 118.7 . . ?
N4 C5 C4 112.1(4) . . ?
N4 C5 H5 106.7 . . ?
N4 C5 C50 111.5(4) . . ?
C4 C5 H5 106.7 . . ?
C4 C5 C50 112.7(4) . . ?
C50 C5 H5 106.7 . . ?
N3 C6 C7 129.2(5) . . ?
N3 C6 C11 109.6(4) . . ?
C7 C6 C11 121.3(5) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.5(5) . . ?
C8 C7 H7 121.3 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.2(5) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C6 108.0(4) . . ?
N1 C11 C10 132.5(5) . . ?
C10 C11 C6 119.5(5) . . ?
Ni1 C12 K4 82.25(18) . 2_545 ?
Ni1 C12 H12A 109.5 . . ?
Ni1 C12 H12B 109.5 . . ?
Ni1 C12 H12C 109.5 . . ?
K4 C12 H12A 65.2 2_545 . ?
K4 C12 H12B 168.3 2_545 . ?
K4 C12 H12C 64.9 2_545 . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Ni1 C13 K4 82.31(18) . 2_545 ?
Ni1 C13 H13A 109.5 . . ?
Ni1 C13 H13B 109.5 . . ?
Ni1 C13 H13C 109.5 . . ?
K4 C13 H13A 60.7 2_545 . ?
K4 C13 H13B 167.3 2_545 . ?
K4 C13 H13C 69.4 2_545 . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C15 C01U 105.6(5) . . ?
O1 C15 H15A 110.6 . . ?
O1 C15 H15B 110.6 . . ?
C01U C15 H15A 110.6 . . ?
C01U C15 H15B 110.6 . . ?
H15A C15 H15B 108.8 . . ?
C01U C16 H16A 110.8 . . ?
C01U C16 H16B 110.8 . . ?
C01U C16 C17 104.8(6) . . ?
H16A C16 H16B 108.9 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
O1 C17 C16 105.8(6) . . ?
O1 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
O3 C22 H22A 110.9 . . ?
O3 C22 H22B 110.9 . . ?
O3 C22 C23 104.4(5) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 111.4 . . ?
C22 C23 H23B 111.4 . . ?
C22 C23 C24 101.9(6) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C23 C24 H24A 111.1 . . ?
C23 C24 H24B 111.1 . . ?
C23 C24 C25 103.2(5) . . ?
H24A C24 H24B 109.1 . . ?
C25 C24 H24A 111.1 . . ?
C25 C24 H24B 111.1 . . ?
K1 C25 H25A 119.7 . . ?
K1 C25 H25B 58.6 . . ?
O3 C25 K1 52.4(3) . . ?
O3 C25 C24 106.0(5) . . ?
O3 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
C24 C25 K1 129.5(5) . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
O5 C30 H30A 110.3 . . ?
O5 C30 H30B 110.3 . . ?
O5 C30 C31 107.0(5) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.3 . . ?
C31 C30 H30B 110.3 . . ?
C30 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C30 C31 C32 103.6(5) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.0 . . ?
C32 C31 H31B 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C31 103.9(5) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
O5 C33 C32 106.5(4) . . ?
O5 C33 H33A 110.4 . . ?
O5 C33 H33B 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
K4 C38 H38A 113.5 . . ?
K4 C38 H38B 58.8 . . ?
O7 C38 K4 53.3(2) . . ?
O7 C38 H38A 110.3 . . ?
O7 C38 H38B 110.3 . . ?
O7 C38 C39 107.0(5) . . ?
H38A C38 H38B 108.6 . . ?
C39 C38 K4 136.0(4) . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C38 C39 H39A 110.8 . . ?
C38 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C40 C39 C38 104.7(5) . . ?
C40 C39 H39A 110.8 . . ?
C40 C39 H39B 110.8 . . ?
C39 C40 H40A 111.2 . . ?
C39 C40 H40B 111.2 . . ?
H40A C40 H40B 109.1 . . ?
C41 C40 C39 103.0(5) . . ?
C41 C40 H40A 111.2 . . ?
C41 C40 H40B 111.2 . . ?
O7 C41 C40 106.0(5) . . ?
O7 C41 H41A 110.5 . . ?
O7 C41 H41B 110.5 . . ?
C40 C41 H41A 110.5 . . ?
C40 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
K3 C46 K4 68.64(10) . . ?
N5 C46 K3 134.0(3) . . ?
N5 C46 K4 152.1(3) . . ?
N5 C46 C47 116.8(4) . . ?
N7 C46 K3 62.0(3) . . ?
N7 C46 K4 52.6(3) . . ?
N7 C46 N5 117.5(4) . . ?
N7 C46 C47 125.7(4) . . ?
C47 C46 K3 81.6(3) . . ?
C47 C46 K4 77.9(3) . . ?
K2 C47 K3 81.27(11) . . ?
K2 C47 K4 141.97(15) . . ?
K3 C47 K4 67.21(9) . . ?
N6 C47 K2 63.4(2) . . ?
N6 C47 K3 143.2(3) . . ?
N6 C47 K4 149.2(3) . . ?
N6 C47 C46 111.4(4) . . ?
N8 C47 K2 94.6(3) . . ?
N8 C47 K3 58.5(3) . . ?
N8 C47 K4 51.2(3) . . ?
N8 C47 N6 130.4(5) . . ?
N8 C47 C46 118.1(4) . . ?
C46 C47 K2 114.2(3) . . ?
C46 C47 K3 72.8(3) . . ?
C46 C47 K4 77.1(3) . . ?
K2 C48 H48 100.1 . . ?
N6 C48 K2 77.6(3) . . ?
N6 C48 H48 118.3 . . ?
C49 C48 K2 92.7(3) . . ?
C49 C48 N6 123.5(5) . . ?
C49 C48 H48 118.3 . . ?
K2 C49 H49 110.4 . . ?
C48 C49 K2 63.9(3) . . ?
C48 C49 H49 118.7 . . ?
C48 C49 C50 122.6(5) . . ?
C50 C49 K2 96.1(3) . . ?
C50 C49 H49 118.7 . . ?
N8 C50 C5 111.6(4) . . ?
N8 C50 C49 111.1(4) . . ?
N8 C50 H50 106.9 . . ?
C5 C50 H50 106.9 . . ?
C49 C50 C5 113.0(4) . . ?
C49 C50 H50 106.9 . . ?
N7 C51 C52 129.7(5) . . ?
N7 C51 C56 110.2(4) . . ?
C52 C51 C56 120.0(5) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 C51 118.0(5) . . ?
C53 C52 H52 121.0 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(6) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.5(6) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 121.1 . . ?
C54 C55 C56 117.7(5) . . ?
C56 C55 H55 121.1 . . ?
N5 C56 C51 107.0(4) . . ?
C55 C56 N5 131.8(5) . . ?
C55 C56 C51 121.1(5) . . ?
Ni2 C57 K1 81.2(2) . 2_655 ?
Ni2 C57 H57A 109.5 . . ?
Ni2 C57 H57B 109.5 . . ?
Ni2 C57 H57C 109.5 . . ?
K1 C57 H57A 57.2 2_655 . ?
K1 C57 H57B 166.0 2_655 . ?
K1 C57 H57C 74.0 2_655 . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Ni2 C58 K1 80.30(18) . 2_655 ?
Ni2 C58 H58A 109.5 . . ?
Ni2 C58 H58B 109.5 . . ?
Ni2 C58 H58C 109.5 . . ?
K1 C58 H58A 62.9 2_655 . ?
K1 C58 H58B 169.7 2_655 . ?
K1 C58 H58C 68.9 2_655 . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C18A O2A K1 122.3(17) . . ?
C18A O2A C21A 107(3) . . ?
C21A O2A K1 128(2) . . ?
C26A O4A K2 130.8(9) . . ?
C26A O4A C29A 106.0(11) . . ?
C29A O4A K2 119.3(9) . . ?
C34A O6A K3 136.3(5) . . ?
C34A O6A C37A 105.8(8) . . ?
C37A O6A K3 115.3(5) . . ?
C42A O8A K4 117.9(19) . . ?
C42A O8A C45A 99(3) . . ?
C45A O8A K4 141.8(18) . . ?
O2A C18A H18A 109.7 . . ?
O2A C18A H18B 109.7 . . ?
O2A C18A C19A 109.8(19) . . ?
H18A C18A H18B 108.2 . . ?
C19A C18A H18A 109.7 . . ?
C19A C18A H18B 109.7 . . ?
C18A C19A H19A 111.1 . . ?
C18A C19A H19B 111.1 . . ?
C18A C19A C20A 103.3(13) . . ?
H19A C19A H19B 109.1 . . ?
C20A C19A H19A 111.1 . . ?
C20A C19A H19B 111.1 . . ?
C19A C20A H20A 110.7 . . ?
C19A C20A H20B 110.7 . . ?
H20A C20A H20B 108.8 . . ?
C21A C20A C19A 105.3(14) . . ?
C21A C20A H20A 110.7 . . ?
C21A C20A H20B 110.7 . . ?
O2A C21A C20A 108.6(19) . . ?
O2A C21A H21A 110.0 . . ?
O2A C21A H21B 110.0 . . ?
C20A C21A H21A 110.0 . . ?
C20A C21A H21B 110.0 . . ?
H21A C21A H21B 108.3 . . ?
O4A C26A H26A 111.0 . . ?
O4A C26A H26B 111.0 . . ?
O4A C26A C27A 103.6(10) . . ?
H26A C26A H26B 109.0 . . ?
C27A C26A H26A 111.0 . . ?
C27A C26A H26B 111.0 . . ?
C26A C27A H27A 110.1 . . ?
C26A C27A H27B 110.1 . . ?
H27A C27A H27B 108.4 . . ?
C28A C27A C26A 107.9(10) . . ?
C28A C27A H27A 110.1 . . ?
C28A C27A H27B 110.1 . . ?
C27A C28A H28A 110.6 . . ?
C27A C28A H28B 110.6 . . ?
C27A C28A C29A 105.8(12) . . ?
H28A C28A H28B 108.7 . . ?
C29A C28A H28A 110.6 . . ?
C29A C28A H28B 110.6 . . ?
O4A C29A C28A 105.1(11) . . ?
O4A C29A H29A 110.7 . . ?
O4A C29A H29B 110.7 . . ?
C28A C29A H29A 110.7 . . ?
C28A C29A H29B 110.7 . . ?
H29A C29A H29B 108.8 . . ?
O6A C34A H34A 110.9 . . ?
O6A C34A H34B 110.9 . . ?
O6A C34A C35A 104.4(7) . . ?
H34A C34A H34B 108.9 . . ?
C35A C34A H34A 110.9 . . ?
C35A C34A H34B 110.9 . . ?
C34A C35A H35A 111.0 . . ?
C34A C35A H35B 111.0 . . ?
H35A C35A H35B 109.0 . . ?
C36A C35A C34A 103.9(7) . . ?
C36A C35A H35A 111.0 . . ?
C36A C35A H35B 111.0 . . ?
C35A C36A H36A 111.3 . . ?
C35A C36A H36B 111.3 . . ?
H36A C36A H36B 109.2 . . ?
C37A C36A C35A 102.5(7) . . ?
C37A C36A H36A 111.3 . . ?
C37A C36A H36B 111.3 . . ?
O6A C37A C36A 102.9(7) . . ?
O6A C37A H37A 111.2 . . ?
O6A C37A H37B 111.2 . . ?
C36A C37A H37A 111.2 . . ?
C36A C37A H37B 111.2 . . ?
H37A C37A H37B 109.1 . . ?
O8A C42A H42A 109.4 . . ?
O8A C42A H42B 109.4 . . ?
O8A C42A C43A 111(2) . . ?
H42A C42A H42B 108.0 . . ?
C43A C42A H42A 109.4 . . ?
C43A C42A H42B 109.4 . . ?
C42A C43A H43A 110.9 . . ?
C42A C43A H43B 110.9 . . ?
C42A C43A C44A 104.1(15) . . ?
H43A C43A H43B 109.0 . . ?
C44A C43A H43A 110.9 . . ?
C44A C43A H43B 110.9 . . ?
C43A C44A H44A 110.7 . . ?
C43A C44A H44B 110.7 . . ?
H44A C44A H44B 108.8 . . ?
C45A C44A C43A 105.1(16) . . ?
C45A C44A H44A 110.7 . . ?
C45A C44A H44B 110.7 . . ?
O8A C45A H45A 109.6 . . ?
O8A C45A H45B 109.6 . . ?
C44A C45A O8A 110(2) . . ?
C44A C45A H45A 109.6 . . ?
C44A C45A H45B 109.6 . . ?
H45A C45A H45B 108.1 . . ?
C18B O2B K1 120(3) . . ?
C18B O2B C21B 103(3) . . ?
C21B O2B K1 130(3) . . ?
C26B O4B K2 129.4(11) . . ?
C29B O4B K2 110.5(15) . . ?
C29B O4B C26B 107.1(14) . . ?
C34B O6B K3 149(6) . . ?
C34B O6B C37B 89(9) . . ?
C37B O6B K3 118(6) . . ?
C42B O8B K4 119.7(7) . . ?
C42B O8B C45B 111.5(10) . . ?
C45B O8B K4 127.8(8) . . ?
O2B C18B H18C 111.1 . . ?
O2B C18B H18D 111.1 . . ?
H18C C18B H18D 109.1 . . ?
C19B C18B O2B 103(3) . . ?
C19B C18B H18C 111.1 . . ?
C19B C18B H18D 111.1 . . ?
C18B C19B H19C 110.6 . . ?
C18B C19B H19D 110.6 . . ?
H19C C19B H19D 108.7 . . ?
C20B C19B C18B 105.8(19) . . ?
C20B C19B H19C 110.6 . . ?
C20B C19B H19D 110.6 . . ?
C19B C20B H20C 110.2 . . ?
C19B C20B H20D 110.2 . . ?
H20C C20B H20D 108.5 . . ?
C21B C20B C19B 108(2) . . ?
C21B C20B H20C 110.2 . . ?
C21B C20B H20D 110.2 . . ?
O2B C21B H21C 110.4 . . ?
O2B C21B H21D 110.4 . . ?
C20B C21B O2B 106(3) . . ?
C20B C21B H21C 110.4 . . ?
C20B C21B H21D 110.4 . . ?
H21C C21B H21D 108.6 . . ?
O4B C26B H26C 110.1 . . ?
O4B C26B H26D 110.1 . . ?
O4B C26B C27B 108.2(14) . . ?
H26C C26B H26D 108.4 . . ?
C27B C26B H26C 110.1 . . ?
C27B C26B H26D 110.1 . . ?
C26B C27B H27C 111.1 . . ?
C26B C27B H27D 111.1 . . ?
C26B C27B C28B 103.3(13) . . ?
H27C C27B H27D 109.1 . . ?
C28B C27B H27C 111.1 . . ?
C28B C27B H27D 111.1 . . ?
C27B C28B H28C 110.8 . . ?
C27B C28B H28D 110.8 . . ?
C27B C28B C29B 105.0(12) . . ?
H28C C28B H28D 108.8 . . ?
C29B C28B H28C 110.8 . . ?
C29B C28B H28D 110.8 . . ?
O4B C29B C28B 105.1(15) . . ?
O4B C29B H29C 110.7 . . ?
O4B C29B H29D 110.7 . . ?
C28B C29B H29C 110.7 . . ?
C28B C29B H29D 110.7 . . ?
H29C C29B H29D 108.8 . . ?
O6B C34B H34C 111.0 . . ?
O6B C34B H34D 111.0 . . ?
H34C C34B H34D 109.0 . . ?
C35B C34B O6B 104(6) . . ?
C35B C34B H34C 111.0 . . ?
C35B C34B H34D 111.0 . . ?
C34B C35B H35C 111.2 . . ?
C34B C35B H35D 111.2 . . ?
H35C C35B H35D 109.1 . . ?
C36B C35B C34B 103(4) . . ?
C36B C35B H35C 111.2 . . ?
C36B C35B H35D 111.2 . . ?
C35B C36B H36C 111.5 . . ?
C35B C36B H36D 111.5 . . ?
C35B C36B C37B 102(4) . . ?
H36C C36B H36D 109.3 . . ?
C37B C36B H36C 111.5 . . ?
C37B C36B H36D 111.5 . . ?
O6B C37B H37C 111.4 . . ?
O6B C37B H37D 111.4 . . ?
C36B C37B O6B 102(6) . . ?
C36B C37B H37C 111.4 . . ?
C36B C37B H37D 111.4 . . ?
H37C C37B H37D 109.2 . . ?
O8B C42B H42C 110.8 . . ?
O8B C42B H42D 110.8 . . ?
O8B C42B C43B 104.7(9) . . ?
H42C C42B H42D 108.9 . . ?
C43B C42B H42C 110.8 . . ?
C43B C42B H42D 110.8 . . ?
C42B C43B H43C 109.7 . . ?
C42B C43B H43D 109.7 . . ?
H43C C43B H43D 108.2 . . ?
C44B C43B C42B 109.7(9) . . ?
C44B C43B H43C 109.7 . . ?
C44B C43B H43D 109.7 . . ?
C43B C44B H44C 111.1 . . ?
C43B C44B H44D 111.1 . . ?
C43B C44B C45B 103.4(10) . . ?
H44C C44B H44D 109.0 . . ?
C45B C44B H44C 111.1 . . ?
C45B C44B H44D 111.1 . . ?
O8B C45B C44B 106.5(10) . . ?
O8B C45B H45C 110.4 . . ?
O8B C45B H45D 110.4 . . ?
C44B C45B H45C 110.4 . . ?
C44B C45B H45D 110.4 . . ?
H45C C45B H45D 108.6 . . ?
C62A O9A C59A 102.9(15) . . ?
O9A C59A H59A 109.7 . . ?
O9A C59A H59B 109.7 . . ?
H59A C59A H59B 108.2 . . ?
C60A C59A O9A 109.7(12) . . ?
C60A C59A H59A 109.7 . . ?
C60A C59A H59B 109.7 . . ?
C59A C60A H60A 110.2 . . ?
C59A C60A H60B 110.2 . . ?
C59A C60A C61A 107.5(13) . . ?
H60A C60A H60B 108.5 . . ?
C61A C60A H60A 110.2 . . ?
C61A C60A H60B 110.2 . . ?
C60A C61A H61A 110.9 . . ?
C60A C61A H61B 110.9 . . ?
H61A C61A H61B 108.9 . . ?
C62A C61A C60A 104.2(12) . . ?
C62A C61A H61A 110.9 . . ?
C62A C61A H61B 110.9 . . ?
O9A C62A H62A 109.6 . . ?
O9A C62A H62B 109.6 . . ?
C61A C62A O9A 110.3(18) . . ?
C61A C62A H62A 109.6 . . ?
C61A C62A H62B 109.6 . . ?
H62A C62A H62B 108.1 . . ?
C59B O9B C62B 121(4) . . ?
O9B C59B H59C 110.7 . . ?
O9B C59B H59D 110.7 . . ?
O9B C59B C60B 105(2) . . ?
H59C C59B H59D 108.8 . . ?
C60B C59B H59C 110.7 . . ?
C60B C59B H59D 110.7 . . ?
C59B C60B H60C 112.3 . . ?
C59B C60B H60D 112.3 . . ?
H60C C60B H60D 109.9 . . ?
C61B C60B C59B 97.2(16) . . ?
C61B C60B H60C 112.3 . . ?
C61B C60B H60D 112.3 . . ?
C60B C61B H61C 112.0 . . ?
C60B C61B H61D 112.0 . . ?
C60B C61B C62B 98.7(16) . . ?
H61C C61B H61D 109.7 . . ?
C62B C61B H61C 112.0 . . ?
C62B C61B H61D 112.0 . . ?
O9B C62B C61B 104(3) . . ?
O9B C62B H62C 111.0 . . ?
O9B C62B H62D 111.0 . . ?
C61B C62B H62C 111.0 . . ?
C61B C62B H62D 111.0 . . ?
H62C C62B H62D 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 K1 119.0(5) . . . . ?
Ni1 N1 C1 K2 -102.9(4) . . . . ?
Ni1 N1 C1 N3 -176.0(3) . . . . ?
Ni1 N1 C1 C2 4.4(5) . . . . ?
Ni1 N1 C11 C6 173.3(4) . . . . ?
Ni1 N1 C11 C10 -6.3(10) . . . . ?
Ni1 N2 C2 K1 -112.1(5) . . . . ?
Ni1 N2 C2 K2 79.2(6) . . . . ?
Ni1 N2 C2 K3 91.7(2) . . . . ?
Ni1 N2 C2 N4 169.3(4) . . . . ?
Ni1 N2 C2 C1 -11.8(5) . . . . ?
Ni1 N2 C3 K3 -80.9(4) . . . . ?
Ni1 N2 C3 C4 -167.0(4) . . . . ?
Ni2 N5 C46 K3 -104.0(4) . . . . ?
Ni2 N5 C46 K4 118.2(6) . . . . ?
Ni2 N5 C46 N7 179.4(3) . . . . ?
Ni2 N5 C46 C47 1.1(5) . . . . ?
Ni2 N5 C56 C51 -178.8(4) . . . . ?
Ni2 N5 C56 C55 2.0(10) . . . . ?
Ni2 N6 C47 K2 97.3(3) . . . . ?
Ni2 N6 C47 K3 79.7(6) . . . . ?
Ni2 N6 C47 K4 -110.9(6) . . . . ?
Ni2 N6 C47 N8 169.4(4) . . . . ?
Ni2 N6 C47 C46 -10.0(5) . . . . ?
Ni2 N6 C48 K2 -84.5(4) . . . . ?
Ni2 N6 C48 C49 -169.5(4) . . . . ?
K1 O1 C15 C01U -128.2(5) . . . . ?
K1 O1 C17 C16 138.3(6) . . . . ?
K1 O3 C22 C23 94.6(5) . . . . ?
K1 O3 C25 C24 -127.9(4) . . . . ?
K1 N3 C1 K2 87.74(17) . . . . ?
K1 N3 C1 N1 -144.0(3) . . . . ?
K1 N3 C1 C2 35.7(5) . . . . ?
K1 N3 C6 C7 -54.3(8) . . . . ?
K1 N3 C6 C11 125.5(4) . . . . ?
K1 N4 C2 K2 -88.29(19) . . . . ?
K1 N4 C2 K3 -162.70(13) . . . . ?
K1 N4 C2 N2 135.7(5) . . . . ?
K1 N4 C2 C1 -43.1(5) . . . . ?
K1 N4 C5 C4 -130.1(3) . . . . ?
K1 N4 C5 C50 102.5(4) . . . . ?
K1 C1 C2 K2 72.68(8) . . . . ?
K1 C1 C2 K3 146.0(2) . . . . ?
K1 C1 C2 N2 -145.7(4) . . . . ?
K1 C1 C2 N4 33.3(4) . . . . ?
K1 O2A C18A C19A 138(2) . . . . ?
K1 O2A C21A C20A -141(2) . . . . ?
K1 O2B C18B C19B 120(3) . . . . ?
K1 O2B C21B C20B -131(3) . . . . ?
K2 O3 C22 C23 -159.9(4) . . . . ?
K2 O3 C25 K1 -94.5(2) . . . . ?
K2 O3 C25 C24 137.6(4) . . . . ?
K2 O5 C30 C31 -146.2(4) . . . . ?
K2 O5 C33 C32 119.4(5) . . . . ?
K2 N3 C1 K1 -87.74(17) . . . . ?
K2 N3 C1 N1 128.3(4) . . . . ?
K2 N3 C1 C2 -52.1(5) . . . . ?
K2 N3 C6 C7 74.1(7) . . . . ?
K2 N3 C6 C11 -106.1(4) . . . . ?
K2 N4 C2 K1 88.29(19) . . . . ?
K2 N4 C2 K3 -74.41(17) . . . . ?
K2 N4 C2 N2 -136.0(5) . . . . ?
K2 N4 C2 C1 45.2(4) . . . . ?
K2 N4 C5 C4 125.7(4) . . . . ?
K2 N4 C5 C50 -1.7(5) . . . . ?
K2 N6 C47 K3 -17.6(6) . . . . ?
K2 N6 C47 K4 151.8(6) . . . . ?
K2 N6 C47 N8 72.1(5) . . . . ?
K2 N6 C47 C46 -107.3(3) . . . . ?
K2 N6 C48 C49 -85.0(5) . . . . ?
K2 C1 C2 K1 -72.68(8) . . . . ?
K2 C1 C2 K3 73.31(19) . . . . ?
K2 C1 C2 N2 141.6(4) . . . . ?
K2 C1 C2 N4 -39.4(4) . . . . ?
K2 C48 C49 C50 -80.0(5) . . . . ?
K2 C49 C50 N8 -58.3(4) . . . . ?
K2 C49 C50 C5 68.1(4) . . . . ?
K2 O4A C26A C27A -123.9(12) . . . . ?
K2 O4A C29A C28A 126.7(15) . . . . ?
K2 O4B C26B C27B -104.5(18) . . . . ?
K2 O4B C29B C28B 111.4(18) . . . . ?
K3 O5 C30 C31 106.3(5) . . . . ?
K3 O5 C33 C32 -127.1(5) . . . . ?
K3 O7 C38 K4 -87.8(2) . . . . ?
K3 O7 C38 C39 136.9(4) . . . . ?
K3 O7 C41 C40 -112.7(5) . . . . ?
K3 N2 C2 K1 156.1(5) . . . . ?
K3 N2 C2 K2 -12.5(5) . . . . ?
K3 N2 C2 N4 77.6(5) . . . . ?
K3 N2 C2 C1 -103.6(4) . . . . ?
K3 N2 C3 C4 -86.1(5) . . . . ?
K3 N7 C46 K4 -83.50(17) . . . . ?
K3 N7 C46 N5 127.6(4) . . . . ?
K3 N7 C46 C47 -54.2(5) . . . . ?
K3 N7 C51 C52 76.1(7) . . . . ?
K3 N7 C51 C56 -102.3(4) . . . . ?
K3 N8 C47 K2 -76.81(17) . . . . ?
K3 N8 C47 K4 84.83(19) . . . . ?
K3 N8 C47 N6 -135.4(5) . . . . ?
K3 N8 C47 C46 43.8(4) . . . . ?
K3 N8 C50 C5 -3.1(5) . . . . ?
K3 N8 C50 C49 124.1(4) . . . . ?
K3 C3 C4 C5 -76.4(5) . . . . ?
K3 C4 C5 N4 -59.2(4) . . . . ?
K3 C4 C5 C50 67.6(4) . . . . ?
K3 C46 C47 K2 71.7(2) . . . . ?
K3 C46 C47 K4 -69.82(8) . . . . ?
K3 C46 C47 N6 141.2(4) . . . . ?
K3 C46 C47 N8 -38.2(4) . . . . ?
K3 O6A C34A C35A -120.7(8) . . . . ?
K3 O6A C37A C36A 117.8(7) . . . . ?
K3 O6B C34B C35B 149(10) . . . . ?
K3 O6B C37B C36B -135(6) . . . . ?
K4 O7 C38 C39 -135.3(4) . . . . ?
K4 O7 C41 C40 144.5(4) . . . . ?
K4 N7 C46 K3 83.50(17) . . . . ?
K4 N7 C46 N5 -148.9(4) . . . . ?
K4 N7 C46 C47 29.3(5) . . . . ?
K4 N7 C51 C52 -49.9(8) . . . . ?
K4 N7 C51 C56 131.7(4) . . . . ?
K4 N8 C47 K2 -161.64(14) . . . . ?
K4 N8 C47 K3 -84.83(19) . . . . ?
K4 N8 C47 N6 139.7(5) . . . . ?
K4 N8 C47 C46 -41.0(5) . . . . ?
K4 N8 C50 C5 97.0(4) . . . . ?
K4 N8 C50 C49 -135.8(3) . . . . ?
K4 C38 C39 C40 -59.9(7) . . . . ?
K4 C46 C47 K2 141.5(2) . . . . ?
K4 C46 C47 K3 69.82(8) . . . . ?
K4 C46 C47 N6 -149.0(4) . . . . ?
K4 C46 C47 N8 31.6(4) . . . . ?
K4 O8A C42A C43A -161(3) . . . . ?
K4 O8A C45A C44A 162(3) . . . . ?
K4 O8B C42B C43B -155.7(10) . . . . ?
K4 O8B C45B C44B 147.1(11) . . . . ?
O3 C22 C23 C24 37.9(7) . . . . ?
O5 C30 C31 C32 27.3(7) . . . . ?
O7 C38 C39 C40 -5.5(6) . . . . ?
N1 C1 C2 K1 150.6(4) . . . . ?
N1 C1 C2 K2 -136.7(4) . . . . ?
N1 C1 C2 K3 -63.4(5) . . . . ?
N1 C1 C2 N2 4.9(6) . . . . ?
N1 C1 C2 N4 -176.1(4) . . . . ?
N2 C3 C4 K3 74.2(4) . . . . ?
N2 C3 C4 C5 -2.2(8) . . . . ?
N3 C1 C2 K1 -29.0(4) . . . . ?
N3 C1 C2 K2 43.6(4) . . . . ?
N3 C1 C2 K3 117.0(4) . . . . ?
N3 C1 C2 N2 -174.7(4) . . . . ?
N3 C1 C2 N4 4.2(7) . . . . ?
N3 C6 C7 C8 -179.2(6) . . . . ?
N3 C6 C11 N1 -1.4(6) . . . . ?
N3 C6 C11 C10 178.2(5) . . . . ?
N4 C5 C50 N8 72.7(5) . . . . ?
N4 C5 C50 C49 -53.4(6) . . . . ?
N5 C46 C47 K2 -63.7(5) . . . . ?
N5 C46 C47 K3 -135.4(4) . . . . ?
N5 C46 C47 K4 154.8(4) . . . . ?
N5 C46 C47 N6 5.8(6) . . . . ?
N5 C46 C47 N8 -173.6(4) . . . . ?
N6 C48 C49 K2 77.0(5) . . . . ?
N6 C48 C49 C50 -3.0(8) . . . . ?
N7 C46 C47 K2 118.1(4) . . . . ?
N7 C46 C47 K3 46.4(4) . . . . ?
N7 C46 C47 K4 -23.4(4) . . . . ?
N7 C46 C47 N6 -172.4(5) . . . . ?
N7 C46 C47 N8 8.2(7) . . . . ?
N7 C51 C52 C53 -177.0(6) . . . . ?
N7 C51 C56 N5 -2.0(6) . . . . ?
N7 C51 C56 C55 177.2(5) . . . . ?
C1 N1 C11 C6 1.4(5) . . . . ?
C1 N1 C11 C10 -178.2(6) . . . . ?
C1 N3 C6 C7 -179.0(5) . . . . ?
C1 N3 C6 C11 0.8(5) . . . . ?
C01U C16 C17 O1 8.6(10) . . . . ?
C2 N2 C3 K3 89.3(4) . . . . ?
C2 N2 C3 C4 3.2(7) . . . . ?
C2 N4 C5 C4 0.4(6) . . . . ?
C2 N4 C5 C50 -127.0(5) . . . . ?
C3 N2 C2 K1 75.9(7) . . . . ?
C3 N2 C2 K2 -92.8(6) . . . . ?
C3 N2 C2 K3 -80.2(4) . . . . ?
C3 N2 C2 N4 -2.6(7) . . . . ?
C3 N2 C2 C1 176.2(4) . . . . ?
C3 C4 C5 N4 0.2(7) . . . . ?
C3 C4 C5 C50 127.0(5) . . . . ?
C4 C5 C50 N8 -54.4(5) . . . . ?
C4 C5 C50 C49 179.5(4) . . . . ?
C5 N4 C2 K1 -134.8(5) . . . . ?
C5 N4 C2 K2 136.9(5) . . . . ?
C5 N4 C2 K3 62.5(4) . . . . ?
C5 N4 C2 N2 0.9(8) . . . . ?
C5 N4 C2 C1 -177.9(4) . . . . ?
C6 N3 C1 K1 144.1(4) . . . . ?
C6 N3 C1 K2 -128.2(4) . . . . ?
C6 N3 C1 N1 0.1(6) . . . . ?
C6 N3 C1 C2 179.7(4) . . . . ?
C6 C7 C8 C9 1.1(10) . . . . ?
C7 C6 C11 N1 178.4(5) . . . . ?
C7 C6 C11 C10 -1.9(8) . . . . ?
C7 C8 C9 C10 -2.3(10) . . . . ?
C8 C9 C10 C11 1.3(9) . . . . ?
C9 C10 C11 N1 -179.7(5) . . . . ?
C9 C10 C11 C6 0.8(8) . . . . ?
C11 N1 C1 K1 -66.0(7) . . . . ?
C11 N1 C1 K2 72.1(5) . . . . ?
C11 N1 C1 N3 -1.0(5) . . . . ?
C11 N1 C1 C2 179.4(4) . . . . ?
C11 C6 C7 C8 0.9(8) . . . . ?
C15 O1 C17 C16 -30.2(8) . . . . ?
C15 C01U C16 C17 14.7(9) . . . . ?
C16 C01U C15 O1 -33.8(8) . . . . ?
C17 O1 C15 C01U 40.6(7) . . . . ?
C22 O3 C25 K1 129.3(5) . . . . ?
C22 O3 C25 C24 1.4(7) . . . . ?
C22 C23 C24 C25 -36.5(6) . . . . ?
C23 C24 C25 K1 -31.8(7) . . . . ?
C23 C24 C25 O3 22.4(7) . . . . ?
C25 O3 C22 C23 -24.7(7) . . . . ?
C30 O5 C33 C32 -8.4(7) . . . . ?
C30 C31 C32 C33 -31.7(7) . . . . ?
C31 C32 C33 O5 25.0(7) . . . . ?
C33 O5 C30 C31 -12.0(6) . . . . ?
C38 O7 C41 C40 33.0(6) . . . . ?
C38 C39 C40 C41 24.5(6) . . . . ?
C39 C40 C41 O7 -35.7(6) . . . . ?
C41 O7 C38 K4 118.6(4) . . . . ?
C41 O7 C38 C39 -16.7(6) . . . . ?
C46 N5 C56 C51 1.7(5) . . . . ?
C46 N5 C56 C55 -177.5(6) . . . . ?
C46 N7 C51 C52 179.9(6) . . . . ?
C46 N7 C51 C56 1.4(5) . . . . ?
C47 N6 C48 K2 87.1(4) . . . . ?
C47 N6 C48 C49 2.0(7) . . . . ?
C47 N8 C50 C5 -132.6(5) . . . . ?
C47 N8 C50 C49 -5.4(6) . . . . ?
C48 N6 C47 K2 -75.7(3) . . . . ?
C48 N6 C47 K3 -93.2(6) . . . . ?
C48 N6 C47 K4 76.1(7) . . . . ?
C48 N6 C47 N8 -3.6(7) . . . . ?
C48 N6 C47 C46 177.1(4) . . . . ?
C48 C49 C50 N8 4.5(7) . . . . ?
C48 C49 C50 C5 130.9(5) . . . . ?
C50 N8 C47 K2 64.3(4) . . . . ?
C50 N8 C47 K3 141.1(5) . . . . ?
C50 N8 C47 K4 -134.0(5) . . . . ?
C50 N8 C47 N6 5.7(8) . . . . ?
C50 N8 C47 C46 -175.0(4) . . . . ?
C51 N7 C46 K3 -127.9(4) . . . . ?
C51 N7 C46 K4 148.6(4) . . . . ?
C51 N7 C46 N5 -0.3(6) . . . . ?
C51 N7 C46 C47 177.8(5) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C52 C51 C56 N5 179.3(5) . . . . ?
C52 C51 C56 C55 -1.4(8) . . . . ?
C52 C53 C54 C55 -0.9(11) . . . . ?
C53 C54 C55 C56 0.8(10) . . . . ?
C54 C55 C56 N5 179.4(6) . . . . ?
C54 C55 C56 C51 0.4(8) . . . . ?
C56 N5 C46 K3 75.6(5) . . . . ?
C56 N5 C46 K4 -62.2(8) . . . . ?
C56 N5 C46 N7 -0.9(6) . . . . ?
C56 N5 C46 C47 -179.2(4) . . . . ?
C56 C51 C52 C53 1.3(9) . . . . ?
O2A C18A C19A C20A 19(3) . . . . ?
O4A C26A C27A C28A -20(2) . . . . ?
O6A C34A C35A C36A -15.7(9) . . . . ?
O8A C42A C43A C44A -16(5) . . . . ?
C18A O2A C21A C20A 22(3) . . . . ?
C18A C19A C20A C21A -5(2) . . . . ?
C19A C20A C21A O2A -10(3) . . . . ?
C21A O2A C18A C19A -26(3) . . . . ?
C26A O4A C29A C28A -33(2) . . . . ?
C26A C27A C28A C29A 0(3) . . . . ?
C27A C28A C29A O4A 20(3) . . . . ?
C29A O4A C26A C27A 33(2) . . . . ?
C34A O6A C37A C36A -47.0(10) . . . . ?
C34A C35A C36A C37A -11.2(10) . . . . ?
C35A C36A C37A O6A 34.5(10) . . . . ?
C37A O6A C34A C35A 39.3(9) . . . . ?
C42A O8A C45A C44A -32(4) . . . . ?
C42A C43A C44A C45A -5(4) . . . . ?
C43A C44A C45A O8A 24(5) . . . . ?
C45A O8A C42A C43A 29(4) . . . . ?
O2B C18B C19B C20B 37(4) . . . . ?
O4B C26B C27B C28B -16(3) . . . . ?
O6B C34B C35B C36B 34(9) . . . . ?
O8B C42B C43B C44B -0.7(19) . . . . ?
C18B O2B C21B C20B 19(4) . . . . ?
C18B C19B C20B C21B -26(4) . . . . ?
C19B C20B C21B O2B 4(4) . . . . ?
C21B O2B C18B C19B -34(4) . . . . ?
C26B O4B C29B C28B -34(3) . . . . ?
C26B C27B C28B C29B -4(3) . . . . ?
C27B C28B C29B O4B 23(3) . . . . ?
C29B O4B C26B C27B 32(2) . . . . ?
C34B O6B C37B C36B 60(8) . . . . ?
C34B C35B C36B C37B 5(6) . . . . ?
C35B C36B C37B O6B -42(7) . . . . ?
C37B O6B C34B C35B -56(9) . . . . ?
C42B O8B C45B C44B -21.1(17) . . . . ?
C42B C43B C44B C45B -11(2) . . . . ?
C43B C44B C45B O8B 19.0(19) . . . . ?
C45B O8B C42B C43B 13.5(15) . . . . ?
O9A C59A C60A C61A -11(3) . . . . ?
C59A O9A C62A C61A 17(4) . . . . ?
C59A C60A C61A C62A 21(4) . . . . ?
C60A C61A C62A O9A -24(5) . . . . ?
C62A O9A C59A C60A -3(3) . . . . ?
O9B C59B C60B C61B 18(6) . . . . ?
C59B O9B C62B C61B 41(6) . . . . ?
C59B C60B C61B C62B 1(6) . . . . ?
C60B C61B C62B O9B -19(6) . . . . ?
C62B O9B C59B C60B -41(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# ===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2021805'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;CNRS, Ecole Polytechnique, IP Paris
France
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H144 K2 N8 Ni2 O13 Yb2'
_chemical_formula_sum            'C94 H144 K2 N8 Ni2 O13 Yb2'
_chemical_formula_weight         2135.86
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.575(6)
_cell_length_b                   17.768(6)
_cell_length_c                   18.319(6)
_cell_angle_alpha                111.847(7)
_cell_angle_beta                 101.994(9)
_cell_angle_gamma                95.118(10)
_cell_volume                     5106(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.534
_cell_measurement_theta_min      2.288
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.768
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1102 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.8197.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1761
_diffrn_reflns_av_unetI/netI     0.2547
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55476
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.205
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9343
_reflns_number_total             20057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT973_5                   
;
PROBLEM: Check Calcd Positive Resid. Density on Yb2 4.08 eA-3
RESPONSE: we missed data at high angle because of small crystals
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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)'
_refine_diff_density_max         4.704
_refine_diff_density_min         -2.540
_refine_diff_density_rms         0.295
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         20057
_refine_ls_number_restraints     598
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.1174
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1948P)²+21.2042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3150
_refine_ls_wR_factor_ref         0.3805
_refine_special_details          SQUEEZE
_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. Restrained distances
 H93B-H92B
 2.1 with sigma of 0.02
 C83-C84 \\sim C85-C86 \\sim C87-C88 \\sim C89-C90 \\sim C91-C92 \\sim C93-C94
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim C83 \\sim C84 \\sim
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim
C93 \\sim C94: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C43: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Ni2 \\sim C65 \\sim C66: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
N5 \\sim N6 \\sim C57 \\sim C58: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 C34, C35, C36, C37, C38, C39, C40, C41, C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C13, C14, C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O7, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45, C46, C47, C48, C49, C50, C51, C52, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C5, C4, C3, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, C69, C70, O2, C71, C72, O3, C73, C74, O4, C75, C76, O5, C77, C78, C67, O6,
  C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a :
 C11(C12,C13,C14,C15,C16,C17,C18,C19,C20), C36(C37,C38,C34,C35,C41,C42,C43,C39,
 C40)
5.b Ternary CH refined with riding coordinates:
 C23(H23), C56(H56)
5.c Secondary CH2 refined with riding coordinates:
 C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C67(H67A,H67B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C81(H81A,H81B)
5.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C54(H54),
 C55(H55), C60(H60), C61(H61), C62(H62), C63(H63)
5.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.72750(5) 0.83647(5) 0.50514(5) 0.0375(3) Uani 1 1 d . . . . .
Yb2 Yb 0.78523(6) 0.90233(5) 0.05940(5) 0.0377(3) Uani 1 1 d . . . . .
Ni1 Ni 0.91606(16) 0.61031(15) 0.35618(14) 0.0393(6) Uani 1 1 d . . . . .
Ni2 Ni 0.75748(17) 0.56463(14) 0.00401(14) 0.0405(7) Uani 1 1 d . U . . .
N1 N 0.7481(9) 0.7603(10) 0.3780(8) 0.036(4) Uani 1 1 d . . . . .
N2 N 0.8298(10) 0.7687(10) 0.5261(9) 0.041(4) Uani 1 1 d . . . . .
N3 N 0.8337(9) 0.6728(8) 0.3156(8) 0.031(3) Uani 1 1 d . . . . .
N4 N 0.9053(9) 0.6814(10) 0.4639(9) 0.038(4) Uani 1 1 d . . . . .
N5 N 0.7118(10) 0.7718(8) -0.0270(8) 0.036(3) Uani 1 1 d . U . . .
N6 N 0.8130(10) 0.8180(8) 0.1299(8) 0.035(3) Uani 1 1 d . U . . .
N7 N 0.7060(10) 0.6373(9) -0.0437(8) 0.040(4) Uani 1 1 d . . . . .
N8 N 0.7994(10) 0.6732(9) 0.1004(9) 0.039(4) Uani 1 1 d . . . . .
C1 C 0.8036(13) 0.9800(10) 0.6157(10) 0.039(4) Uani 1 1 d . . . . .
C2 C 0.7335(14) 0.9939(14) 0.5718(11) 0.051(5) Uani 1 1 d . . . . .
C3 C 0.7435(13) 0.9784(12) 0.4945(10) 0.042(4) Uani 1 1 d . . . . .
C4 C 0.8180(12) 0.9551(11) 0.4934(10) 0.038(4) Uani 1 1 d . . . . .
C5 C 0.8506(12) 0.9586(11) 0.5729(11) 0.039(4) Uani 1 1 d . . . . .
C6 C 0.8152(14) 1.0020(13) 0.7074(11) 0.050(6) Uani 1 1 d . . . . .
H6A H 0.781612 1.041760 0.728361 0.076 Uiso 1 1 calc R U . . .
H6B H 0.870751 1.026422 0.736226 0.076 Uiso 1 1 calc R U . . .
H6C H 0.800543 0.952015 0.715928 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6725(14) 1.0434(13) 0.6043(14) 0.056(6) Uani 1 1 d . . . . .
H7A H 0.622957 1.026696 0.561339 0.084 Uiso 1 1 calc R U . . .
H7B H 0.692457 1.102342 0.621720 0.084 Uiso 1 1 calc R U . . .
H7C H 0.662741 1.033095 0.650847 0.084 Uiso 1 1 calc R U . . .
C8 C 0.6872(16) 0.9893(18) 0.4247(14) 0.074(8) Uani 1 1 d . . . . .
H8A H 0.668540 0.935847 0.378157 0.111 Uiso 1 1 calc R U . . .
H8B H 0.715109 1.028125 0.408396 0.111 Uiso 1 1 calc R U . . .
H8C H 0.641828 1.010722 0.442746 0.111 Uiso 1 1 calc R U . . .
C9 C 0.8579(16) 0.9346(14) 0.4246(14) 0.063(7) Uani 1 1 d . . . . .
H9A H 0.905707 0.912965 0.438732 0.095 Uiso 1 1 calc R U . . .
H9B H 0.872358 0.984474 0.415836 0.095 Uiso 1 1 calc R U . . .
H9C H 0.821584 0.892888 0.374767 0.095 Uiso 1 1 calc R U . . .
C10 C 0.9347(11) 0.9459(12) 0.5987(12) 0.043(5) Uani 1 1 d . . . . .
H10A H 0.942668 0.938983 0.650237 0.065 Uiso 1 1 calc R U . . .
H10B H 0.972078 0.994062 0.605886 0.065 Uiso 1 1 calc R U . . .
H10C H 0.943679 0.896527 0.556653 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5748(7) 0.8119(7) 0.5110(6) 0.076(5) Uani 1 1 d G . . . .
C12 C 0.5832(7) 0.7424(7) 0.4450(6) 0.066(4) Uani 1 1 d G . . . .
C13 C 0.6331(7) 0.6977(7) 0.4771(6) 0.074(5) Uani 1 1 d G . . . .
C14 C 0.6557(7) 0.7396(7) 0.5630(6) 0.068(4) Uani 1 1 d G . . . .
C15 C 0.6196(7) 0.8102(7) 0.5840(6) 0.066(4) Uani 1 1 d G . . . .
C16 C 0.5268(12) 0.8762(11) 0.5048(9) 0.115(10) Uani 1 1 d G . . . .
H16A H 0.536917 0.921492 0.558553 0.172 Uiso 1 1 calc R U . . .
H16B H 0.470432 0.851551 0.485192 0.172 Uiso 1 1 calc R U . . .
H16C H 0.541775 0.897615 0.466567 0.172 Uiso 1 1 calc R U . . .
C17 C 0.5456(11) 0.7199(11) 0.3562(9) 0.111(10) Uani 1 1 d G . . . .
H17A H 0.542180 0.770346 0.346582 0.166 Uiso 1 1 calc R U . . .
H17B H 0.492312 0.687582 0.340962 0.166 Uiso 1 1 calc R U . . .
H17C H 0.577745 0.687213 0.323314 0.166 Uiso 1 1 calc R U . . .
C18 C 0.6579(12) 0.6195(11) 0.4285(9) 0.098(8) Uani 1 1 d G . . . .
H18A H 0.710175 0.632774 0.420701 0.146 Uiso 1 1 calc R U . . .
H18B H 0.619368 0.591572 0.375351 0.146 Uiso 1 1 calc R U . . .
H18C H 0.660416 0.583177 0.457858 0.146 Uiso 1 1 calc R U . . .
C19 C 0.7086(11) 0.7137(11) 0.6218(9) 0.107(10) Uani 1 1 d G . . . .
H19A H 0.742750 0.679007 0.593823 0.160 Uiso 1 1 calc R U . . .
H19B H 0.676183 0.682462 0.642195 0.160 Uiso 1 1 calc R U . . .
H19C H 0.741438 0.762770 0.667494 0.160 Uiso 1 1 calc R U . . .
C20 C 0.6275(10) 0.8724(11) 0.6689(9) 0.084(7) Uani 1 1 d G . . . .
H20A H 0.680850 0.879253 0.702843 0.127 Uiso 1 1 calc R U . . .
H20B H 0.588362 0.853061 0.692063 0.127 Uiso 1 1 calc R U . . .
H20C H 0.618588 0.925385 0.667049 0.127 Uiso 1 1 calc R U . . .
C21 C 0.7060(12) 0.7513(12) 0.2993(10) 0.038(5) Uani 1 1 d . . . . .
H21 H 0.663885 0.780600 0.294687 0.046 Uiso 1 1 calc R U . . .
C22 C 0.7229(12) 0.7050(11) 0.2340(11) 0.039(5) Uani 1 1 d . . . . .
H22 H 0.688388 0.696869 0.183235 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7932(12) 0.6630(10) 0.2325(10) 0.032(4) Uani 1 1 d . . . . .
H23 H 0.772307 0.602685 0.200233 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8055(12) 0.7186(10) 0.3761(10) 0.034(5) Uani 1 1 d . . . . .
C25 C 0.8486(13) 0.7274(13) 0.4596(11) 0.047(5) Uani 1 1 d . . . . .
C26 C 0.9289(13) 0.6971(14) 0.5438(12) 0.049(6) Uani 1 1 d . . . . .
C27 C 0.9907(15) 0.6792(19) 0.5926(17) 0.077(9) Uani 1 1 d . . . . .
H27 H 1.024709 0.644833 0.568167 0.092 Uiso 1 1 calc R U . . .
C28 C 1.0019(16) 0.7091(16) 0.6710(16) 0.070(8) Uani 1 1 d . . . . .
H28 H 1.043778 0.694195 0.701767 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9580(13) 0.7604(13) 0.7123(11) 0.047(6) Uani 1 1 d . . . . .
H29 H 0.968114 0.778870 0.769782 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8971(16) 0.7857(12) 0.6681(11) 0.056(7) Uani 1 1 d . . . . .
H30 H 0.866143 0.822434 0.695208 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8839(11) 0.7559(12) 0.5859(11) 0.038(5) Uani 1 1 d . . . . .
C32 C 0.9308(14) 0.5516(13) 0.2516(13) 0.055(6) Uani 1 1 d . . . . .
H32A H 0.880867 0.539622 0.210183 0.083 Uiso 1 1 calc R U . . .
H32B H 0.947613 0.499829 0.249146 0.083 Uiso 1 1 calc R U . . .
H32C H 0.971409 0.585137 0.241505 0.083 Uiso 1 1 calc R U . . .
C33 C 0.9729(13) 0.5436(12) 0.3996(12) 0.046(5) Uani 1 1 d . . . . .
H33A H 0.951920 0.538428 0.443365 0.069 Uiso 1 1 calc R U . . .
H33B H 1.029054 0.569164 0.421248 0.069 Uiso 1 1 calc R U . . .
H33C H 0.967098 0.488715 0.356394 0.069 Uiso 1 1 calc R U . . .
C36 C 0.8732(8) 0.8513(9) -0.0459(8) 0.108(3) Uani 1 1 d G U . . .
C37 C 0.9250(8) 0.8742(9) 0.0325(8) 0.108(3) Uani 1 1 d G U . . .
C38 C 0.9363(8) 0.9611(9) 0.0737(8) 0.108(3) Uani 1 1 d G U . . .
C34 C 0.8915(8) 0.9918(9) 0.0209(8) 0.108(3) Uani 1 1 d G U . . .
C35 C 0.8525(8) 0.9239(9) -0.0530(8) 0.108(3) Uani 1 1 d G U . . .
C41 C 0.8451(12) 0.7648(12) -0.1101(11) 0.109(3) Uani 1 1 d G U . . .
H41A H 0.884601 0.749641 -0.141190 0.164 Uiso 1 1 calc R U . . .
H41B H 0.794771 0.761962 -0.147003 0.164 Uiso 1 1 calc R U . . .
H41C H 0.837730 0.726455 -0.084085 0.164 Uiso 1 1 calc R U . . .
C42 C 0.9617(12) 0.8164(12) 0.0660(12) 0.108(3) Uani 1 1 d G U . . .
H42A H 0.956362 0.762680 0.021343 0.162 Uiso 1 1 calc R U . . .
H42B H 0.934651 0.809703 0.105455 0.162 Uiso 1 1 calc R U . . .
H42C H 1.017862 0.839320 0.092906 0.162 Uiso 1 1 calc R U . . .
C43 C 0.9871(12) 1.0118(12) 0.1587(12) 0.109(3) Uani 1 1 d G U . . .
H43A H 1.012053 1.064672 0.161301 0.163 Uiso 1 1 calc R U . . .
H43B H 1.028084 0.982010 0.172829 0.163 Uiso 1 1 calc R U . . .
H43C H 0.954106 1.021849 0.197197 0.163 Uiso 1 1 calc R U . . .
C39 C 0.8862(12) 1.0810(12) 0.0399(12) 0.108(3) Uani 1 1 d G U . . .
H39A H 0.834975 1.084401 0.008854 0.163 Uiso 1 1 calc R U . . .
H39B H 0.928875 1.106363 0.024810 0.163 Uiso 1 1 calc R U . . .
H39C H 0.891334 1.110096 0.098268 0.163 Uiso 1 1 calc R U . . .
C40 C 0.7985(12) 0.9282(12) -0.1262(11) 0.109(3) Uani 1 1 d G U . . .
H40A H 0.790101 0.875607 -0.173219 0.163 Uiso 1 1 calc R U . . .
H40B H 0.822664 0.972665 -0.138238 0.163 Uiso 1 1 calc R U . . .
H40C H 0.747554 0.939219 -0.114936 0.163 Uiso 1 1 calc R U . . .
C44 C 0.6815(15) 1.0018(14) 0.0607(14) 0.057(5) Uani 1 1 d . . . . .
C45 C 0.6400(14) 0.9335(13) 0.0659(12) 0.050(4) Uani 1 1 d . . . . .
C46 C 0.6754(14) 0.9314(13) 0.1411(12) 0.048(4) Uani 1 1 d . . . . .
C47 C 0.7395(13) 0.9978(12) 0.1829(12) 0.045(4) Uani 1 1 d . . . . .
C48 C 0.7438(17) 1.0441(13) 0.1344(14) 0.064(6) Uani 1 1 d . . . . .
C49 C 0.6620(18) 1.036(2) -0.0032(17) 0.091(10) Uani 1 1 d . . . . .
H49A H 0.710496 1.051821 -0.016658 0.137 Uiso 1 1 calc R U . . .
H49B H 0.638079 1.085223 0.017824 0.137 Uiso 1 1 calc R U . . .
H49C H 0.624601 0.994624 -0.052174 0.137 Uiso 1 1 calc R U . . .
C50 C 0.5669(17) 0.8745(19) 0.0072(17) 0.096(9) Uani 1 1 d . . . . .
H50A H 0.540306 0.899294 -0.028326 0.144 Uiso 1 1 calc R U . . .
H50B H 0.531146 0.862420 0.037535 0.144 Uiso 1 1 calc R U . . .
H50C H 0.581660 0.823264 -0.025929 0.144 Uiso 1 1 calc R U . . .
C51 C 0.6467(17) 0.8687(14) 0.1685(16) 0.070(7) Uani 1 1 d . . . . .
H51A H 0.648499 0.813717 0.129570 0.105 Uiso 1 1 calc R U . . .
H51B H 0.592045 0.871909 0.171907 0.105 Uiso 1 1 calc R U . . .
H51C H 0.680309 0.878719 0.222277 0.105 Uiso 1 1 calc R U . . .
C52 C 0.7883(16) 1.0234(14) 0.2675(12) 0.063(7) Uani 1 1 d . . . . .
H52A H 0.799574 0.974338 0.277164 0.095 Uiso 1 1 calc R U . . .
H52B H 0.759522 1.054183 0.305805 0.095 Uiso 1 1 calc R U . . .
H52C H 0.838172 1.058470 0.275355 0.095 Uiso 1 1 calc R U . . .
C53 C 0.7937(17) 1.1311(13) 0.1681(19) 0.090(9) Uani 1 1 d . . . . .
H53A H 0.849480 1.128986 0.187158 0.135 Uiso 1 1 calc R U . . .
H53B H 0.775834 1.167974 0.213618 0.135 Uiso 1 1 calc R U . . .
H53C H 0.787421 1.151942 0.125011 0.135 Uiso 1 1 calc R U . . .
C54 C 0.8672(12) 0.8362(12) 0.2035(10) 0.042(5) Uani 1 1 d . . . . .
H54 H 0.892862 0.891891 0.235108 0.050 Uiso 1 1 calc R U . . .
C55 C 0.8853(13) 0.7793(11) 0.2323(11) 0.039(5) Uani 1 1 d . . . . .
H55 H 0.922981 0.796208 0.283420 0.047 Uiso 1 1 calc R U . . .
C56 C 0.8486(12) 0.6904(12) 0.1873(10) 0.039(5) Uani 1 1 d . . . . .
H56 H 0.891491 0.656838 0.183146 0.047 Uiso 1 1 calc R U . . .
C57 C 0.7868(13) 0.7395(10) 0.0853(10) 0.037(3) Uani 1 1 d . U . . .
C58 C 0.7339(13) 0.7150(10) 0.0049(10) 0.038(3) Uani 1 1 d . U . . .
C59 C 0.6656(13) 0.6382(11) -0.1140(11) 0.045(5) Uani 1 1 d . . . . .
C60 C 0.6224(15) 0.5789(14) -0.1892(11) 0.059(7) Uani 1 1 d . . . . .
H60 H 0.617750 0.522020 -0.199342 0.070 Uiso 1 1 calc R U . . .
C61 C 0.5860(15) 0.6031(14) -0.2493(13) 0.061(7) Uani 1 1 d . . . . .
H61 H 0.559241 0.561696 -0.301441 0.073 Uiso 1 1 calc R U . . .
C62 C 0.5871(14) 0.6843(14) -0.2368(11) 0.056(6) Uani 1 1 d . . . . .
H62 H 0.559402 0.697480 -0.279536 0.067 Uiso 1 1 calc R U . . .
C63 C 0.6263(13) 0.7454(11) -0.1656(10) 0.045(5) Uani 1 1 d . . . . .
H63 H 0.627124 0.801809 -0.156383 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6658(13) 0.7217(11) -0.1057(10) 0.041(5) Uani 1 1 d . . . . .
C65 C 0.8252(13) 0.5036(11) 0.0473(11) 0.041(3) Uani 1 1 d . U . . .
H65A H 0.880629 0.529021 0.059219 0.062 Uiso 1 1 calc R U . . .
H65B H 0.815996 0.446501 0.007229 0.062 Uiso 1 1 calc R U . . .
H65C H 0.813503 0.504074 0.097477 0.062 Uiso 1 1 calc R U . . .
C66 C 0.7087(13) 0.4620(11) -0.0885(11) 0.044(3) Uani 1 1 d . U . . .
H66A H 0.654548 0.445394 -0.087081 0.066 Uiso 1 1 calc R U . . .
H66B H 0.739359 0.419089 -0.086331 0.066 Uiso 1 1 calc R U . . .
H66C H 0.707547 0.469597 -0.139056 0.066 Uiso 1 1 calc R U . . .
K2 K 0.6866(3) 0.3695(3) 0.0301(3) 0.0619(15) Uani 1 1 d . . . . .
O8 O 0.5310(18) 0.4055(15) 0.0118(15) 0.128(4) Uani 1 1 d . U . . .
O9 O 0.5569(18) 0.2780(14) -0.1111(14) 0.128(4) Uani 1 1 d . U . . .
O10 O 0.7106(17) 0.2359(13) -0.1069(13) 0.114(4) Uani 1 1 d . U . . .
O11 O 0.8157(16) 0.2776(13) 0.0527(14) 0.113(4) Uani 1 1 d . U . . .
O12 O 0.7707(17) 0.3865(13) 0.1772(13) 0.117(4) Uani 1 1 d . U . . .
O13 O 0.6337(18) 0.4304(14) 0.1786(14) 0.128(4) Uani 1 1 d . U . . .
C83 C 0.579(2) 0.478(2) 0.154(2) 0.129(4) Uani 1 1 d D U . . .
H83A H 0.553253 0.503837 0.198264 0.155 Uiso 1 1 calc R U . . .
H83B H 0.609101 0.523758 0.146823 0.155 Uiso 1 1 calc R U . . .
C84 C 0.519(2) 0.435(2) 0.082(2) 0.129(4) Uani 1 1 d D U . . .
H84A H 0.492196 0.387567 0.089389 0.154 Uiso 1 1 calc R U . . .
H84B H 0.479993 0.471118 0.079873 0.154 Uiso 1 1 calc R U . . .
C85 C 0.482(3) 0.354(2) -0.049(2) 0.130(4) Uani 1 1 d D U . . .
H85A H 0.433397 0.377967 -0.056652 0.156 Uiso 1 1 calc R U . . .
H85B H 0.467471 0.305440 -0.037201 0.156 Uiso 1 1 calc R U . . .
C86 C 0.502(3) 0.326(2) -0.123(2) 0.130(4) Uani 1 1 d D U . . .
H86A H 0.455581 0.293481 -0.168439 0.156 Uiso 1 1 calc R U . . .
H86B H 0.525699 0.372819 -0.132881 0.156 Uiso 1 1 calc R U . . .
C87 C 0.590(2) 0.238(2) -0.183(2) 0.126(4) Uani 1 1 d D U . . .
H87A H 0.546846 0.203984 -0.231943 0.151 Uiso 1 1 calc R U . . .
H87B H 0.618997 0.281156 -0.194707 0.151 Uiso 1 1 calc R U . . .
C88 C 0.640(2) 0.191(2) -0.162(2) 0.120(4) Uani 1 1 d D U . . .
H88A H 0.613666 0.157587 -0.137889 0.144 Uiso 1 1 calc R U . . .
H88B H 0.651786 0.151672 -0.211440 0.144 Uiso 1 1 calc R U . . .
C89 C 0.777(2) 0.2004(18) -0.0858(17) 0.112(4) Uani 1 1 d D U . . .
H89A H 0.758763 0.145837 -0.086285 0.135 Uiso 1 1 calc R U . . .
H89B H 0.808396 0.192156 -0.126487 0.135 Uiso 1 1 calc R U . . .
C90 C 0.824(2) 0.2513(18) -0.0096(18) 0.114(4) Uani 1 1 d D U . . .
H90A H 0.869731 0.223134 -0.003134 0.136 Uiso 1 1 calc R U . . .
H90B H 0.845169 0.300548 -0.017430 0.136 Uiso 1 1 calc R U . . .
C91 C 0.864(2) 0.3292(19) 0.1339(18) 0.116(4) Uani 1 1 d D U . . .
H91A H 0.904872 0.298238 0.148417 0.139 Uiso 1 1 calc R U . . .
H91B H 0.892670 0.378274 0.131053 0.139 Uiso 1 1 calc R U . . .
C92 C 0.829(2) 0.357(2) 0.1976(19) 0.118(4) Uani 1 1 d D U . . .
H92A H 0.812286 0.310478 0.211686 0.142 Uiso 1 1 calc R U . . .
H92B H 0.867777 0.399433 0.246177 0.142 Uiso 1 1 calc DR U . . .
C93 C 0.739(2) 0.424(2) 0.2521(19) 0.120(4) Uani 1 1 d D U . . .
H93A H 0.714191 0.378648 0.263646 0.144 Uiso 1 1 calc R U . . .
H93B H 0.783470 0.457510 0.299662 0.144 Uiso 1 1 calc DR U . . .
C94 C 0.684(2) 0.472(2) 0.243(2) 0.125(4) Uani 1 1 d D U . . .
H94A H 0.659721 0.487631 0.289696 0.150 Uiso 1 1 calc R U . . .
H94B H 0.709566 0.523033 0.241341 0.150 Uiso 1 1 calc R U . . .
K1 K 1.1080(3) 0.6241(3) 0.3500(3) 0.0474(12) Uani 1 1 d . . . . .
O1 O 1.1346(11) 0.4705(10) 0.2598(10) 0.070(5) Uani 1 1 d . . . . .
O2 O 1.1198(11) 0.5855(9) 0.1890(8) 0.067(4) Uani 1 1 d . . . . .
O3 O 1.0834(10) 0.7355(9) 0.2766(9) 0.057(4) Uani 1 1 d . . . . .
O4 O 1.1312(9) 0.7956(9) 0.4479(9) 0.058(4) Uani 1 1 d . . . . .
O5 O 1.1657(10) 0.6853(9) 0.5210(8) 0.061(4) Uani 1 1 d . . . . .
O6 O 1.1989(10) 0.5335(9) 0.4297(10) 0.061(4) Uani 1 1 d . . . . .
C67 C 1.1675(17) 0.4509(14) 0.3837(16) 0.073(7) Uani 1 1 d . . . . .
H67A H 1.110331 0.440993 0.380635 0.087 Uiso 1 1 calc R U . . .
H67B H 1.193579 0.417482 0.410740 0.087 Uiso 1 1 calc R U . . .
C68 C 1.178(2) 0.4236(17) 0.2983(18) 0.103(11) Uani 1 1 d . . . . .
H68A H 1.235198 0.434732 0.300323 0.123 Uiso 1 1 calc R U . . .
H68B H 1.157902 0.363811 0.267216 0.123 Uiso 1 1 calc R U . . .
C69 C 1.149(2) 0.4590(16) 0.1867(16) 0.084(8) Uani 1 1 d . . . . .
H69A H 1.137245 0.399115 0.152151 0.101 Uiso 1 1 calc R U . . .
H69B H 1.205939 0.478822 0.195583 0.101 Uiso 1 1 calc R U . . .
C70 C 1.1031(19) 0.5008(15) 0.1429(14) 0.078(7) Uani 1 1 d . . . . .
H70A H 1.116203 0.489048 0.090176 0.094 Uiso 1 1 calc R U . . .
H70B H 1.045928 0.479905 0.131538 0.094 Uiso 1 1 calc R U . . .
C71 C 1.0787(16) 0.6309(15) 0.1506(13) 0.066(6) Uani 1 1 d . . . . .
H71A H 1.021014 0.612376 0.138825 0.079 Uiso 1 1 calc R U . . .
H71B H 1.092005 0.621001 0.098227 0.079 Uiso 1 1 calc R U . . .
C72 C 1.0995(15) 0.7180(15) 0.2022(13) 0.063(6) Uani 1 1 d . . . . .
H72A H 1.156670 0.736933 0.210805 0.075 Uiso 1 1 calc R U . . .
H72B H 1.069743 0.748774 0.174365 0.075 Uiso 1 1 calc R U . . .
C73 C 1.1011(16) 0.8200(14) 0.3273(14) 0.066(6) Uani 1 1 d . . . . .
H73A H 1.071408 0.851203 0.299920 0.079 Uiso 1 1 calc R U . . .
H73B H 1.158360 0.841300 0.339936 0.079 Uiso 1 1 calc R U . . .
C74 C 1.0771(15) 0.8301(13) 0.4058(12) 0.061(6) Uani 1 1 d . . . . .
H74A H 1.080063 0.889123 0.439645 0.073 Uiso 1 1 calc R U . . .
H74B H 1.022231 0.800709 0.392880 0.073 Uiso 1 1 calc R U . . .
C75 C 1.1127(16) 0.8032(13) 0.5241(12) 0.064(6) Uani 1 1 d . . . . .
H75A H 1.060599 0.769205 0.513218 0.076 Uiso 1 1 calc R U . . .
H75B H 1.111601 0.861350 0.557405 0.076 Uiso 1 1 calc R U . . .
C76 C 1.1762(17) 0.7736(14) 0.5664(13) 0.073(8) Uani 1 1 d . . . . .
H76A H 1.228650 0.801115 0.568607 0.088 Uiso 1 1 calc R U . . .
H76B H 1.172800 0.785907 0.622880 0.088 Uiso 1 1 calc R U . . .
C77 C 1.2230(18) 0.6502(17) 0.5572(15) 0.080(8) Uani 1 1 d . . . . .
H77A H 1.225541 0.667158 0.615788 0.096 Uiso 1 1 calc R U . . .
H77B H 1.275841 0.667919 0.551952 0.096 Uiso 1 1 calc R U . . .
C78 C 1.1963(18) 0.5553(16) 0.5109(15) 0.076(7) Uani 1 1 d . . . . .
H78A H 1.231783 0.526842 0.536663 0.091 Uiso 1 1 calc R U . . .
H78B H 1.141757 0.538688 0.513075 0.091 Uiso 1 1 calc R U . . .
O7 O 1.3766(12) 0.6667(13) 0.4434(13) 0.095(6) Uani 1 1 d . . . . .
C79 C 1.329(2) 0.641(2) 0.365(2) 0.122(13) Uani 1 1 d . . . . .
H79A H 1.286988 0.594410 0.354031 0.147 Uiso 1 1 calc R U . . .
H79B H 1.361550 0.621351 0.325544 0.147 Uiso 1 1 calc R U . . .
C80 C 1.294(2) 0.711(2) 0.356(2) 0.130(14) Uani 1 1 d . . . . .
H80A H 1.238325 0.702307 0.355477 0.195 Uiso 1 1 calc R U . . .
H80B H 1.299637 0.714517 0.305535 0.195 Uiso 1 1 calc R U . . .
H80C H 1.322223 0.762296 0.402559 0.195 Uiso 1 1 calc R U . . .
C81 C 1.414(2) 0.601(2) 0.4580(19) 0.105(11) Uani 1 1 d . . . . .
H81A H 1.452646 0.586721 0.425034 0.126 Uiso 1 1 calc R U . . .
H81B H 1.372940 0.551260 0.439858 0.126 Uiso 1 1 calc R U . . .
C82 C 1.455(3) 0.625(2) 0.544(2) 0.145(16) Uani 1 1 d . . . . .
H82A H 1.415150 0.627478 0.575586 0.218 Uiso 1 1 calc R U . . .
H82B H 1.488102 0.679838 0.565367 0.218 Uiso 1 1 calc R U . . .
H82C H 1.487299 0.584889 0.549604 0.218 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 N1 2.341(14) . ?
Yb1 N2 2.297(15) . ?
Yb1 C1 2.610(16) . ?
Yb1 C2 2.58(2) . ?
Yb1 C3 2.596(19) . ?
Yb1 C4 2.627(18) . ?
Yb1 C5 2.640(19) . ?
Yb1 C11 2.711(12) . ?
Yb1 C12 2.674(12) . ?
Yb1 C13 2.658(12) . ?
Yb1 C14 2.685(12) . ?
Yb1 C15 2.717(11) . ?
Yb2 N5 2.331(14) . ?
Yb2 N6 2.336(12) . ?
Yb2 C36 2.669(13) . ?
Yb2 C37 2.659(13) . ?
Yb2 C38 2.688(13) . ?
Yb2 C34 2.714(12) . ?
Yb2 C35 2.702(12) . ?
Yb2 C44 2.648(19) . ?
Yb2 C45 2.68(2) . ?
Yb2 C46 2.65(2) . ?
Yb2 C47 2.605(19) . ?
Yb2 C48 2.63(2) . ?
Ni1 N3 2.083(14) . ?
Ni1 N4 1.967(16) . ?
Ni1 C32 1.89(2) . ?
Ni1 C33 1.903(18) . ?
Ni1 K1 3.389(6) . ?
Ni2 N7 1.992(15) . ?
Ni2 N8 2.013(15) . ?
Ni2 C65 1.924(18) . ?
Ni2 C66 1.937(18) . ?
Ni2 K2 3.809(6) . ?
N1 C21 1.42(2) . ?
N1 C24 1.30(2) . ?
N2 C25 1.29(3) . ?
N2 C31 1.40(2) . ?
N3 C23 1.48(2) . ?
N3 C24 1.33(2) . ?
N4 C25 1.35(3) . ?
N4 C26 1.35(2) . ?
N5 C58 1.39(2) . ?
N5 C64 1.40(2) . ?
N6 C54 1.39(2) . ?
N6 C57 1.31(2) . ?
N7 C58 1.31(2) . ?
N7 C59 1.34(2) . ?
N8 C56 1.55(2) . ?
N8 C57 1.33(2) . ?
C1 C2 1.42(3) . ?
C1 C5 1.24(3) . ?
C1 C6 1.54(2) . ?
C2 C3 1.39(3) . ?
C2 C7 1.53(3) . ?
C3 C4 1.41(3) . ?
C3 C8 1.53(3) . ?
C4 C5 1.43(2) . ?
C4 C9 1.51(3) . ?
C5 C10 1.52(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.415(6) . ?
C11 C15 1.416(6) . ?
C11 C16 1.505(7) . ?
C12 C13 1.415(6) . ?
C12 C17 1.505(7) . ?
C13 C14 1.416(6) . ?
C13 C18 1.504(7) . ?
C14 C15 1.416(6) . ?
C14 C19 1.505(7) . ?
C15 C20 1.504(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.29(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.50(3) . ?
C23 H23 1.0000 . ?
C23 C56 1.56(3) . ?
C24 C25 1.50(2) . ?
C26 C27 1.40(3) . ?
C26 C31 1.45(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.30(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.36(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.41(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 K1 3.14(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 K1 3.13(2) . ?
C36 C37 1.417(8) . ?
C36 C35 1.416(8) . ?
C36 C41 1.506(8) . ?
C37 C38 1.417(8) . ?
C37 C42 1.506(8) . ?
C38 C34 1.416(8) . ?
C38 C43 1.506(8) . ?
C34 C35 1.417(8) . ?
C34 C39 1.506(8) . ?
C35 C40 1.506(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C44 C45 1.40(3) . ?
C44 C48 1.44(3) . ?
C44 C49 1.51(3) . ?
C45 C46 1.40(3) . ?
C45 C50 1.50(3) . ?
C46 C47 1.41(3) . ?
C46 C51 1.47(3) . ?
C47 C48 1.43(3) . ?
C47 C52 1.48(3) . ?
C48 C53 1.54(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.34(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.49(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.45(2) . ?
C59 C60 1.39(3) . ?
C59 C64 1.43(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.38(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.37(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.34(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.39(2) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 K2 3.13(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 K2 3.24(2) . ?
K2 O8 2.84(3) . ?
K2 O9 2.88(3) . ?
K2 O10 2.88(2) . ?
K2 O11 2.96(2) . ?
K2 O12 2.68(2) . ?
K2 O13 2.91(3) . ?
O8 C84 1.27(4) . ?
O8 C85 1.24(4) . ?
O9 C86 1.38(4) . ?
O9 C87 1.51(4) . ?
O10 C88 1.37(4) . ?
O10 C89 1.43(4) . ?
O11 C90 1.11(3) . ?
O11 C91 1.45(4) . ?
O12 C92 1.25(3) . ?
O12 C93 1.53(3) . ?
O13 C83 1.46(4) . ?
O13 C94 1.24(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.39(2) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.39(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.38(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.38(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.38(2) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.36(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
K1 O1 2.755(16) . ?
K1 O2 2.825(14) . ?
K1 O3 2.792(14) . ?
K1 O4 2.841(16) . ?
K1 O5 2.823(14) . ?
K1 O6 2.920(14) . ?
O1 C68 1.45(3) . ?
O1 C69 1.36(3) . ?
O2 C70 1.39(3) . ?
O2 C71 1.41(3) . ?
O3 C72 1.38(3) . ?
O3 C73 1.41(3) . ?
O4 C74 1.42(2) . ?
O4 C75 1.46(3) . ?
O5 C76 1.45(2) . ?
O5 C77 1.41(3) . ?
O6 C67 1.38(3) . ?
O6 C78 1.40(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.52(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.46(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.44(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.53(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.47(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.55(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O7 C79 1.38(3) . ?
O7 C81 1.47(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.48(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.47(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

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
N1 Yb1 C1 129.4(6) . . ?
N1 Yb1 C2 127.4(6) . . ?
N1 Yb1 C3 96.3(5) . . ?
N1 Yb1 C4 82.1(6) . . ?
N1 Yb1 C5 103.1(6) . . ?
N1 Yb1 C11 113.9(5) . . ?
N1 Yb1 C12 85.3(5) . . ?
N1 Yb1 C13 84.0(4) . . ?
N1 Yb1 C14 111.9(4) . . ?
N1 Yb1 C15 133.0(5) . . ?
N2 Yb1 N1 72.3(5) . . ?
N2 Yb1 C1 94.5(6) . . ?
N2 Yb1 C2 125.7(7) . . ?
N2 Yb1 C3 124.5(6) . . ?
N2 Yb1 C4 93.5(6) . . ?
N2 Yb1 C5 78.1(6) . . ?
N2 Yb1 C11 132.3(5) . . ?
N2 Yb1 C12 115.2(5) . . ?
N2 Yb1 C13 85.8(5) . . ?
N2 Yb1 C14 82.8(5) . . ?
N2 Yb1 C15 109.6(4) . . ?
C1 Yb1 C4 49.4(6) . . ?
C1 Yb1 C5 27.4(6) . . ?
C1 Yb1 C11 110.7(6) . . ?
C1 Yb1 C12 141.1(6) . . ?
C1 Yb1 C13 145.0(5) . . ?
C1 Yb1 C14 114.5(5) . . ?
C1 Yb1 C15 97.6(5) . . ?
C2 Yb1 C1 31.7(6) . . ?
C2 Yb1 C3 31.1(6) . . ?
C2 Yb1 C4 51.2(6) . . ?
C2 Yb1 C5 49.8(7) . . ?
C2 Yb1 C11 89.5(6) . . ?
C2 Yb1 C12 116.3(6) . . ?
C2 Yb1 C13 138.9(6) . . ?
C2 Yb1 C14 118.8(5) . . ?
C2 Yb1 C15 90.9(5) . . ?
C3 Yb1 C1 51.0(5) . . ?
C3 Yb1 C4 31.3(6) . . ?
C3 Yb1 C5 51.1(6) . . ?
C3 Yb1 C11 102.4(5) . . ?
C3 Yb1 C12 117.7(5) . . ?
C3 Yb1 C13 148.5(5) . . ?
C3 Yb1 C14 146.4(5) . . ?
C3 Yb1 C15 116.1(5) . . ?
C4 Yb1 C5 31.4(5) . . ?
C4 Yb1 C11 133.7(5) . . ?
C4 Yb1 C12 143.2(5) . . ?
C4 Yb1 C13 165.5(4) . . ?
C4 Yb1 C14 163.4(4) . . ?
C4 Yb1 C15 141.9(5) . . ?
C5 Yb1 C11 137.3(5) . . ?
C5 Yb1 C12 166.2(5) . . ?
C5 Yb1 C13 159.3(4) . . ?
C5 Yb1 C14 132.5(4) . . ?
C5 Yb1 C15 123.6(5) . . ?
C11 Yb1 C15 30.24(16) . . ?
C12 Yb1 C11 30.46(17) . . ?
C12 Yb1 C14 50.6(3) . . ?
C12 Yb1 C15 50.3(3) . . ?
C13 Yb1 C11 50.5(3) . . ?
C13 Yb1 C12 30.78(17) . . ?
C13 Yb1 C14 30.72(17) . . ?
C13 Yb1 C15 50.4(3) . . ?
C14 Yb1 C11 50.2(3) . . ?
C14 Yb1 C15 30.38(16) . . ?
N5 Yb2 N6 74.4(5) . . ?
N5 Yb2 C36 79.2(5) . . ?
N5 Yb2 C37 97.7(5) . . ?
N5 Yb2 C38 127.4(5) . . ?
N5 Yb2 C34 125.3(5) . . ?
N5 Yb2 C35 95.3(5) . . ?
N5 Yb2 C44 104.0(7) . . ?
N5 Yb2 C45 81.0(6) . . ?
N5 Yb2 C46 90.5(6) . . ?
N5 Yb2 C47 121.3(6) . . ?
N5 Yb2 C48 132.4(7) . . ?
N6 Yb2 C36 99.1(5) . . ?
N6 Yb2 C37 80.6(5) . . ?
N6 Yb2 C38 96.6(5) . . ?
N6 Yb2 C34 126.7(5) . . ?
N6 Yb2 C35 128.8(5) . . ?
N6 Yb2 C44 132.5(6) . . ?
N6 Yb2 C45 106.8(6) . . ?
N6 Yb2 C46 81.8(6) . . ?
N6 Yb2 C47 87.7(5) . . ?
N6 Yb2 C48 118.6(6) . . ?
C36 Yb2 C38 50.7(3) . . ?
C36 Yb2 C34 50.4(3) . . ?
C36 Yb2 C35 30.58(19) . . ?
C36 Yb2 C45 141.5(5) . . ?
C37 Yb2 C36 30.85(19) . . ?
C37 Yb2 C38 30.73(19) . . ?
C37 Yb2 C34 50.5(3) . . ?
C37 Yb2 C35 50.6(3) . . ?
C37 Yb2 C45 171.6(5) . . ?
C38 Yb2 C34 30.40(18) . . ?
C38 Yb2 C35 50.3(3) . . ?
C35 Yb2 C34 30.32(18) . . ?
C44 Yb2 C36 127.7(6) . . ?
C44 Yb2 C37 144.2(6) . . ?
C44 Yb2 C38 117.9(7) . . ?
C44 Yb2 C34 93.8(6) . . ?
C44 Yb2 C35 98.7(6) . . ?
C44 Yb2 C45 30.6(7) . . ?
C44 Yb2 C46 50.8(6) . . ?
C45 Yb2 C38 147.8(6) . . ?
C45 Yb2 C34 123.9(6) . . ?
C45 Yb2 C35 121.1(5) . . ?
C46 Yb2 C36 168.9(6) . . ?
C46 Yb2 C37 157.8(5) . . ?
C46 Yb2 C38 140.4(6) . . ?
C46 Yb2 C34 137.0(5) . . ?
C46 Yb2 C35 149.3(5) . . ?
C46 Yb2 C45 30.5(6) . . ?
C47 Yb2 C36 159.5(6) . . ?
C47 Yb2 C37 134.5(6) . . ?
C47 Yb2 C38 109.6(6) . . ?
C47 Yb2 C34 110.4(6) . . ?
C47 Yb2 C35 135.7(6) . . ?
C47 Yb2 C44 51.7(6) . . ?
C47 Yb2 C45 51.2(7) . . ?
C47 Yb2 C46 31.0(7) . . ?
C47 Yb2 C48 31.6(6) . . ?
C48 Yb2 C36 134.6(6) . . ?
C48 Yb2 C37 128.6(7) . . ?
C48 Yb2 C38 97.9(7) . . ?
C48 Yb2 C34 85.5(6) . . ?
C48 Yb2 C35 105.3(6) . . ?
C48 Yb2 C44 31.6(7) . . ?
C48 Yb2 C45 51.6(8) . . ?
C48 Yb2 C46 51.5(7) . . ?
N3 Ni1 K1 126.8(4) . . ?
N4 Ni1 N3 83.1(6) . . ?
N4 Ni1 K1 111.5(5) . . ?
C32 Ni1 N3 94.4(7) . . ?
C32 Ni1 N4 174.2(8) . . ?
C32 Ni1 C33 91.4(8) . . ?
C32 Ni1 K1 65.9(7) . . ?
C33 Ni1 N3 167.7(7) . . ?
C33 Ni1 N4 92.1(7) . . ?
C33 Ni1 K1 65.6(6) . . ?
N7 Ni2 N8 81.4(6) . . ?
N7 Ni2 K2 135.3(5) . . ?
N8 Ni2 K2 121.5(4) . . ?
C65 Ni2 N7 169.1(8) . . ?
C65 Ni2 N8 95.4(7) . . ?
C65 Ni2 C66 87.9(8) . . ?
C65 Ni2 K2 55.0(6) . . ?
C66 Ni2 N7 95.9(7) . . ?
C66 Ni2 N8 175.4(8) . . ?
C66 Ni2 K2 58.1(6) . . ?
C21 N1 Yb1 129.4(12) . . ?
C24 N1 Yb1 117.9(11) . . ?
C24 N1 C21 112.7(15) . . ?
C25 N2 Yb1 112.8(12) . . ?
C25 N2 C31 103.6(16) . . ?
C31 N2 Yb1 143.6(13) . . ?
C23 N3 Ni1 131.3(11) . . ?
C24 N3 Ni1 110.6(10) . . ?
C24 N3 C23 117.1(14) . . ?
C25 N4 Ni1 112.9(11) . . ?
C26 N4 Ni1 142.9(14) . . ?
C26 N4 C25 103.8(16) . . ?
C58 N5 Yb2 109.4(11) . . ?
C58 N5 C64 102.9(14) . . ?
C64 N5 Yb2 145.9(11) . . ?
C54 N6 Yb2 129.1(12) . . ?
C57 N6 Yb2 113.8(10) . . ?
C57 N6 C54 115.1(14) . . ?
C58 N7 Ni2 109.9(12) . . ?
C58 N7 C59 105.4(15) . . ?
C59 N7 Ni2 142.6(12) . . ?
C56 N8 Ni2 129.1(11) . . ?
C57 N8 Ni2 114.9(12) . . ?
C57 N8 C56 115.8(15) . . ?
C2 C1 Yb1 73.1(11) . . ?
C2 C1 C6 118.4(19) . . ?
C5 C1 Yb1 77.7(12) . . ?
C5 C1 C2 111.4(17) . . ?
C5 C1 C6 130(2) . . ?
C6 C1 Yb1 122.2(12) . . ?
C1 C2 Yb1 75.2(12) . . ?
C1 C2 C7 129.0(18) . . ?
C3 C2 Yb1 74.9(12) . . ?
C3 C2 C1 105.7(19) . . ?
C3 C2 C7 122.1(19) . . ?
C7 C2 Yb1 130.8(15) . . ?
C2 C3 Yb1 73.9(12) . . ?
C2 C3 C4 107.1(17) . . ?
C2 C3 C8 127(2) . . ?
C4 C3 Yb1 75.5(11) . . ?
C4 C3 C8 125.8(17) . . ?
C8 C3 Yb1 119.0(16) . . ?
C3 C4 Yb1 73.2(11) . . ?
C3 C4 C5 105.6(16) . . ?
C3 C4 C9 128.0(17) . . ?
C5 C4 Yb1 74.8(10) . . ?
C5 C4 C9 126.3(19) . . ?
C9 C4 Yb1 119.3(13) . . ?
C1 C5 Yb1 75.0(12) . . ?
C1 C5 C4 110.1(18) . . ?
C1 C5 C10 128.0(17) . . ?
C4 C5 Yb1 73.8(11) . . ?
C4 C5 C10 121.5(18) . . ?
C10 C5 Yb1 123.0(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Yb1 73.4(4) . . ?
C12 C11 C15 108.0 . . ?
C12 C11 C16 126.0 . . ?
C15 C11 Yb1 75.1(4) . . ?
C15 C11 C16 126.0 . . ?
C16 C11 Yb1 117.5(4) . . ?
C11 C12 Yb1 76.2(4) . . ?
C11 C12 C13 108.0 . . ?
C11 C12 C17 126.0 . . ?
C13 C12 Yb1 74.0(4) . . ?
C13 C12 C17 126.0 . . ?
C17 C12 Yb1 116.0(4) . . ?
C12 C13 Yb1 75.2(4) . . ?
C12 C13 C14 108.0 . . ?
C12 C13 C18 126.0 . . ?
C14 C13 Yb1 75.7(4) . . ?
C14 C13 C18 126.0 . . ?
C18 C13 Yb1 115.3(4) . . ?
C13 C14 Yb1 73.6(4) . . ?
C13 C14 C19 126.0 . . ?
C15 C14 Yb1 76.1(4) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 C19 126.0 . . ?
C19 C14 Yb1 116.4(4) . . ?
C11 C15 Yb1 74.6(4) . . ?
C11 C15 C20 126.0 . . ?
C14 C15 Yb1 73.6(4) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 C20 126.0 . . ?
C20 C15 Yb1 117.8(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21 118.8 . . ?
C22 C21 N1 122.5(18) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 117.8 . . ?
C21 C22 C23 124.5(17) . . ?
C23 C22 H22 117.8 . . ?
N3 C23 C22 110.4(13) . . ?
N3 C23 H23 106.7 . . ?
N3 C23 C56 114.0(15) . . ?
C22 C23 H23 106.7 . . ?
C22 C23 C56 111.8(14) . . ?
C56 C23 H23 106.7 . . ?
N1 C24 Yb1 40.8(8) . . ?
N1 C24 N3 132.4(15) . . ?
N1 C24 C25 112.1(16) . . ?
N3 C24 Yb1 172.9(11) . . ?
N3 C24 C25 115.4(16) . . ?
C25 C24 Yb1 71.4(11) . . ?
N2 C25 Yb1 44.1(10) . . ?
N2 C25 N4 117.9(16) . . ?
N2 C25 C24 124.8(19) . . ?
N4 C25 Yb1 161.9(13) . . ?
N4 C25 C24 116.9(18) . . ?
C24 C25 Yb1 80.7(11) . . ?
N4 C26 C27 135(2) . . ?
N4 C26 C31 107.7(15) . . ?
C27 C26 C31 117(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 117.7 . . ?
C27 C28 C29 125(2) . . ?
C29 C28 H28 117.7 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(18) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.9 . . ?
C31 C30 C29 118(2) . . ?
C31 C30 H30 120.9 . . ?
N2 C31 C26 106.7(15) . . ?
C30 C31 N2 132(2) . . ?
C30 C31 C26 121.1(18) . . ?
Ni1 C32 H32A 109.5 . . ?
Ni1 C32 H32B 109.5 . . ?
Ni1 C32 H32C 109.5 . . ?
Ni1 C32 K1 80.6(7) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
K1 C32 H32A 160.0 . . ?
K1 C32 H32B 81.9 . . ?
K1 C32 H32C 50.5 . . ?
Ni1 C33 H33A 109.5 . . ?
Ni1 C33 H33B 109.5 . . ?
Ni1 C33 H33C 109.5 . . ?
Ni1 C33 K1 80.8(6) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
K1 C33 H33A 147.9 . . ?
K1 C33 H33B 40.1 . . ?
K1 C33 H33C 94.5 . . ?
C37 C36 Yb2 74.2(4) . . ?
C37 C36 C41 126.0 . . ?
C35 C36 Yb2 76.0(4) . . ?
C35 C36 C37 108.0 . . ?
C35 C36 C41 126.0 . . ?
C41 C36 Yb2 115.9(4) . . ?
C36 C37 Yb2 74.9(4) . . ?
C36 C37 C42 126.0 . . ?
C38 C37 Yb2 75.7(4) . . ?
C38 C37 C36 108.0 . . ?
C38 C37 C42 126.0 . . ?
C42 C37 Yb2 115.5(4) . . ?
C37 C38 Yb2 73.5(4) . . ?
C37 C38 C43 126.0 . . ?
C34 C38 Yb2 75.8(4) . . ?
C34 C38 C37 108.0 . . ?
C34 C38 C43 126.0 . . ?
C43 C38 Yb2 116.7(4) . . ?
C38 C34 Yb2 73.8(4) . . ?
C38 C34 C35 108.0 . . ?
C38 C34 C39 126.0 . . ?
C35 C34 Yb2 74.4(4) . . ?
C35 C34 C39 126.0 . . ?
C39 C34 Yb2 117.8(4) . . ?
C36 C35 Yb2 73.4(4) . . ?
C36 C35 C34 108.0 . . ?
C36 C35 C40 126.0 . . ?
C34 C35 Yb2 75.3(4) . . ?
C34 C35 C40 126.0 . . ?
C40 C35 Yb2 117.3(4) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C45 C44 Yb2 75.9(12) . . ?
C45 C44 C48 108.6(18) . . ?
C45 C44 C49 129(2) . . ?
C48 C44 Yb2 73.6(12) . . ?
C48 C44 C49 122(2) . . ?
C49 C44 Yb2 122.8(16) . . ?
C44 C45 Yb2 73.6(13) . . ?
C44 C45 C50 129(2) . . ?
C46 C45 Yb2 73.8(13) . . ?
C46 C45 C44 108(2) . . ?
C46 C45 C50 123(2) . . ?
C50 C45 Yb2 121.9(16) . . ?
C45 C46 Yb2 75.7(12) . . ?
C45 C46 C47 108.8(19) . . ?
C45 C46 C51 123(2) . . ?
C47 C46 Yb2 72.6(13) . . ?
C47 C46 C51 128(2) . . ?
C51 C46 Yb2 118.5(14) . . ?
C46 C47 Yb2 76.4(12) . . ?
C46 C47 C48 108.5(18) . . ?
C46 C47 C52 126.7(19) . . ?
C48 C47 Yb2 75.3(12) . . ?
C48 C47 C52 124(2) . . ?
C52 C47 Yb2 120.9(15) . . ?
C44 C48 Yb2 74.8(12) . . ?
C44 C48 C53 130(2) . . ?
C47 C48 Yb2 73.1(11) . . ?
C47 C48 C44 106(2) . . ?
C47 C48 C53 123(2) . . ?
C53 C48 Yb2 127.8(19) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 H54 118.4 . . ?
C55 C54 N6 123.3(19) . . ?
C55 C54 H54 118.4 . . ?
C54 C55 H55 118.8 . . ?
C54 C55 C56 122.5(18) . . ?
C56 C55 H55 118.8 . . ?
N8 C56 C23 108.4(15) . . ?
N8 C56 H56 108.8 . . ?
C23 C56 H56 108.8 . . ?
C55 C56 N8 110.9(14) . . ?
C55 C56 C23 111.0(15) . . ?
C55 C56 H56 108.8 . . ?
N6 C57 Yb2 43.5(8) . . ?
N6 C57 N8 131.2(16) . . ?
N6 C57 C58 118.7(14) . . ?
N8 C57 Yb2 171.3(15) . . ?
N8 C57 C58 110.2(15) . . ?
C58 C57 Yb2 75.7(9) . . ?
N5 C58 Yb2 45.5(8) . . ?
N5 C58 C57 122.3(15) . . ?
N7 C58 Yb2 159.3(12) . . ?
N7 C58 N5 115.4(15) . . ?
N7 C58 C57 122.2(15) . . ?
C57 C58 Yb2 77.2(10) . . ?
N7 C59 C60 135.5(18) . . ?
N7 C59 C64 109.9(15) . . ?
C60 C59 C64 114.6(18) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 120(2) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 118.6 . . ?
C62 C61 C60 123(2) . . ?
C62 C61 H61 118.6 . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(19) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 121.9 . . ?
C62 C63 C64 116.2(18) . . ?
C64 C63 H63 121.9 . . ?
N5 C64 C59 106.3(15) . . ?
C63 C64 N5 128.4(17) . . ?
C63 C64 C59 125.3(17) . . ?
Ni2 C65 H65A 109.5 . . ?
Ni2 C65 H65B 109.5 . . ?
Ni2 C65 H65C 109.5 . . ?
Ni2 C65 K2 94.8(8) . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
K2 C65 H65A 155.6 . . ?
K2 C65 H65B 57.8 . . ?
K2 C65 H65C 62.5 . . ?
Ni2 C66 H66A 109.5 . . ?
Ni2 C66 H66B 109.5 . . ?
Ni2 C66 H66C 109.5 . . ?
Ni2 C66 K2 91.3(7) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
K2 C66 H66A 62.8 . . ?
K2 C66 H66B 60.0 . . ?
K2 C66 H66C 159.2 . . ?
O8 K2 O9 56.0(8) . . ?
O8 K2 O10 115.5(8) . . ?
O8 K2 O11 158.3(7) . . ?
O8 K2 O13 64.2(8) . . ?
O9 K2 O10 59.6(8) . . ?
O9 K2 O11 114.2(7) . . ?
O9 K2 O13 111.8(8) . . ?
O10 K2 O11 59.5(6) . . ?
O10 K2 O13 151.0(7) . . ?
O12 K2 O8 119.3(8) . . ?
O12 K2 O9 148.2(7) . . ?
O12 K2 O10 115.7(7) . . ?
O12 K2 O11 57.0(7) . . ?
O12 K2 O13 55.2(8) . . ?
O13 K2 O11 109.1(7) . . ?
C84 O8 K2 108(2) . . ?
C85 O8 K2 114(3) . . ?
C85 O8 C84 124(4) . . ?
C86 O9 K2 112(2) . . ?
C86 O9 C87 115(2) . . ?
C87 O9 K2 109(2) . . ?
C88 O10 K2 112(2) . . ?
C88 O10 C89 124(2) . . ?
C89 O10 K2 113.2(17) . . ?
C90 O11 K2 101(2) . . ?
C90 O11 C91 137(4) . . ?
C91 O11 K2 103.3(17) . . ?
C92 O12 K2 131(2) . . ?
C92 O12 C93 108(2) . . ?
C93 O12 K2 120.1(18) . . ?
C83 O13 K2 97.1(19) . . ?
C94 O13 K2 118(3) . . ?
C94 O13 C83 113(3) . . ?
K2 C83 H83A 166.1 . . ?
K2 C83 H83B 79.9 . . ?
O13 C83 K2 57.8(18) . . ?
O13 C83 H83A 108.4 . . ?
O13 C83 H83B 108.4 . . ?
H83A C83 H83B 107.4 . . ?
C84 C83 K2 79(3) . . ?
C84 C83 O13 116(3) . . ?
C84 C83 H83A 108.4 . . ?
C84 C83 H83B 108.4 . . ?
K2 C84 H84A 103.4 . . ?
K2 C84 H84B 147.4 . . ?
O8 C84 K2 52(2) . . ?
O8 C84 C83 124(4) . . ?
O8 C84 H84A 106.3 . . ?
O8 C84 H84B 106.3 . . ?
C83 C84 K2 77(3) . . ?
C83 C84 H84A 106.3 . . ?
C83 C84 H84B 106.3 . . ?
H84A C84 H84B 106.4 . . ?
K2 C85 H85A 152.8 . . ?
K2 C85 H85B 93.0 . . ?
O8 C85 K2 47(2) . . ?
O8 C85 H85A 107.7 . . ?
O8 C85 H85B 107.7 . . ?
O8 C85 C86 118(4) . . ?
H85A C85 H85B 107.1 . . ?
C86 C85 K2 82(3) . . ?
C86 C85 H85A 107.7 . . ?
C86 C85 H85B 107.7 . . ?
O9 C86 C85 103(3) . . ?
O9 C86 H86A 111.2 . . ?
O9 C86 H86B 111.2 . . ?
C85 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
O9 C87 H87A 110.5 . . ?
O9 C87 H87B 110.5 . . ?
H87A C87 H87B 108.7 . . ?
C88 C87 O9 106(3) . . ?
C88 C87 H87A 110.5 . . ?
C88 C87 H87B 110.5 . . ?
O10 C88 C87 113(3) . . ?
O10 C88 H88A 108.9 . . ?
O10 C88 H88B 108.9 . . ?
C87 C88 H88A 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.8 . . ?
O10 C89 H89A 109.6 . . ?
O10 C89 H89B 109.6 . . ?
H89A C89 H89B 108.1 . . ?
C90 C89 O10 110(3) . . ?
C90 C89 H89A 109.6 . . ?
C90 C89 H89B 109.6 . . ?
K2 C90 H90A 162.7 . . ?
K2 C90 H90B 77.7 . . ?
O11 C90 K2 60(2) . . ?
O11 C90 C89 136(4) . . ?
O11 C90 H90A 103.3 . . ?
O11 C90 H90B 103.3 . . ?
C89 C90 K2 92(2) . . ?
C89 C90 H90A 103.3 . . ?
C89 C90 H90B 103.3 . . ?
H90A C90 H90B 105.2 . . ?
O11 C91 H91A 107.4 . . ?
O11 C91 H91B 107.5 . . ?
H91A C91 H91B 107.0 . . ?
C92 C91 O11 119(3) . . ?
C92 C91 H91A 107.4 . . ?
C92 C91 H91B 107.5 . . ?
O12 C92 C91 109(3) . . ?
O12 C92 H92A 109.8 . . ?
O12 C92 H92B 109.8 . . ?
C91 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
H92A C92 H92B 108.2 . . ?
O12 C93 H93A 108.8 . . ?
O12 C93 H93B 108.8 . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 O12 114(3) . . ?
C94 C93 H93A 108.8 . . ?
C94 C93 H93B 108.8 . . ?
O13 C94 C93 106(3) . . ?
O13 C94 H94A 110.4 . . ?
O13 C94 H94B 110.4 . . ?
C93 C94 H94A 110.4 . . ?
C93 C94 H94B 110.4 . . ?
H94A C94 H94B 108.6 . . ?
O1 K1 O2 60.2(5) . . ?
O1 K1 O3 119.1(5) . . ?
O1 K1 O4 162.3(5) . . ?
O1 K1 O5 117.3(5) . . ?
O1 K1 O6 59.5(5) . . ?
O2 K1 O4 114.7(5) . . ?
O2 K1 O6 113.0(5) . . ?
O3 K1 O2 58.9(5) . . ?
O3 K1 O4 60.0(4) . . ?
O3 K1 O5 119.1(4) . . ?
O3 K1 O6 156.7(5) . . ?
O4 K1 O6 113.5(4) . . ?
O5 K1 O2 155.4(6) . . ?
O5 K1 O4 59.2(4) . . ?
O5 K1 O6 57.9(4) . . ?
C68 O1 K1 121.5(14) . . ?
C69 O1 K1 116.9(14) . . ?
C69 O1 C68 112(2) . . ?
C70 O2 K1 111.8(13) . . ?
C70 O2 C71 113.9(19) . . ?
C71 O2 K1 113.8(13) . . ?
C72 O3 K1 118.6(13) . . ?
C72 O3 C73 113.5(17) . . ?
C73 O3 K1 117.8(11) . . ?
C74 O4 K1 107.5(11) . . ?
C74 O4 C75 110.1(18) . . ?
C75 O4 K1 106.8(11) . . ?
C76 O5 K1 117.4(11) . . ?
C77 O5 K1 120.9(14) . . ?
C77 O5 C76 111.9(17) . . ?
C67 O6 K1 106.1(13) . . ?
C67 O6 C78 110.8(19) . . ?
C78 O6 K1 113.2(13) . . ?
O6 C67 H67A 109.3 . . ?
O6 C67 H67B 109.3 . . ?
O6 C67 C68 112(2) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.3 . . ?
C68 C67 H67B 109.3 . . ?
O1 C68 C67 107(2) . . ?
O1 C68 H68A 110.3 . . ?
O1 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.6 . . ?
O1 C69 H69A 108.7 . . ?
O1 C69 H69B 108.7 . . ?
O1 C69 C70 114(2) . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 H69A 108.7 . . ?
C70 C69 H69B 108.7 . . ?
O2 C70 C69 110(2) . . ?
O2 C70 H70A 109.6 . . ?
O2 C70 H70B 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.2 . . ?
O2 C71 H71A 109.6 . . ?
O2 C71 H71B 109.6 . . ?
O2 C71 C72 110(2) . . ?
H71A C71 H71B 108.1 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
O3 C72 C71 112.2(18) . . ?
O3 C72 H72A 109.2 . . ?
O3 C72 H72B 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
O3 C73 H73A 110.2 . . ?
O3 C73 H73B 110.2 . . ?
O3 C73 C74 107.5(18) . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.2 . . ?
C74 C73 H73B 110.2 . . ?
K1 C74 H74A 160.0 . . ?
K1 C74 H74B 79.5 . . ?
O4 C74 K1 50.0(9) . . ?
O4 C74 C73 106(2) . . ?
O4 C74 H74A 110.4 . . ?
O4 C74 H74B 110.4 . . ?
C73 C74 K1 82.3(12) . . ?
C73 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
O4 C75 H75A 110.6 . . ?
O4 C75 H75B 110.6 . . ?
O4 C75 C76 106(2) . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
O5 C76 C75 107.2(17) . . ?
O5 C76 H76A 110.3 . . ?
O5 C76 H76B 110.3 . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.5 . . ?
O5 C77 H77A 110.5 . . ?
O5 C77 H77B 110.5 . . ?
O5 C77 C78 106(2) . . ?
H77A C77 H77B 108.7 . . ?
C78 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
O6 C78 C77 109(2) . . ?
O6 C78 H78A 110.0 . . ?
O6 C78 H78B 110.0 . . ?
C77 C78 H78A 110.0 . . ?
C77 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
C79 O7 C81 113(2) . . ?
O7 C79 H79A 110.0 . . ?
O7 C79 H79B 110.0 . . ?
O7 C79 C80 109(3) . . ?
H79A C79 H79B 108.3 . . ?
C80 C79 H79A 110.0 . . ?
C80 C79 H79B 110.0 . . ?
K1 C80 H80A 17.0 . . ?
K1 C80 H80B 114.8 . . ?
K1 C80 H80C 119.4 . . ?
C79 C80 K1 93(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O7 C81 H81A 109.1 . . ?
O7 C81 H81B 109.1 . . ?
O7 C81 C82 112(3) . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

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
Yb1 N1 C21 C22 -178.0(15) . . . . ?
Yb1 N1 C24 N3 -177.2(17) . . . . ?
Yb1 N1 C24 C25 1(2) . . . . ?
Yb1 N2 C25 N4 -176.5(14) . . . . ?
Yb1 N2 C25 C24 -4(3) . . . . ?
Yb1 N2 C31 C26 177.4(17) . . . . ?
Yb1 N2 C31 C30 -1(4) . . . . ?
Yb1 C1 C2 C3 -69.3(15) . . . . ?
Yb1 C1 C2 C7 131(2) . . . . ?
Yb1 C1 C5 C4 66.0(14) . . . . ?
Yb1 C1 C5 C10 -120(2) . . . . ?
Yb1 C2 C3 C4 -68.9(14) . . . . ?
Yb1 C2 C3 C8 114(2) . . . . ?
Yb1 C3 C4 C5 -68.3(12) . . . . ?
Yb1 C3 C4 C9 114(2) . . . . ?
Yb1 C4 C5 C1 -66.8(15) . . . . ?
Yb1 C4 C5 C10 119.1(17) . . . . ?
Yb1 C11 C12 C13 67.7(4) . . . . ?
Yb1 C11 C12 C17 -112.3(4) . . . . ?
Yb1 C11 C15 C14 -66.5(4) . . . . ?
Yb1 C11 C15 C20 113.5(4) . . . . ?
Yb1 C12 C13 C14 69.2(4) . . . . ?
Yb1 C12 C13 C18 -110.8(4) . . . . ?
Yb1 C13 C14 C15 68.9(4) . . . . ?
Yb1 C13 C14 C19 -111.0(4) . . . . ?
Yb1 C14 C15 C11 67.3(4) . . . . ?
Yb1 C14 C15 C20 -112.7(4) . . . . ?
Yb1 C24 C25 N2 2.9(18) . . . . ?
Yb1 C24 C25 N4 175.4(19) . . . . ?
Yb2 N5 C58 N7 -170.0(14) . . . . ?
Yb2 N5 C58 C57 8(2) . . . . ?
Yb2 N5 C64 C59 159.9(18) . . . . ?
Yb2 N5 C64 C63 -21(4) . . . . ?
Yb2 N6 C54 C55 -170.5(15) . . . . ?
Yb2 N6 C57 N8 170.4(18) . . . . ?
Yb2 N6 C57 C58 -10(2) . . . . ?
Yb2 C36 C37 C38 -69.2(4) . . . . ?
Yb2 C36 C37 C42 110.8(4) . . . . ?
Yb2 C36 C35 C34 68.0(4) . . . . ?
Yb2 C36 C35 C40 -112.1(4) . . . . ?
Yb2 C37 C38 C34 -68.6(4) . . . . ?
Yb2 C37 C38 C43 111.4(4) . . . . ?
Yb2 C38 C34 C35 -67.1(4) . . . . ?
Yb2 C38 C34 C39 113.0(4) . . . . ?
Yb2 C34 C35 C36 -66.7(4) . . . . ?
Yb2 C34 C35 C40 113.4(4) . . . . ?
Yb2 C44 C45 C46 66.3(15) . . . . ?
Yb2 C44 C45 C50 -118(2) . . . . ?
Yb2 C44 C48 C47 -66.9(16) . . . . ?
Yb2 C44 C48 C53 127(3) . . . . ?
Yb2 C45 C46 C47 65.7(15) . . . . ?
Yb2 C45 C46 C51 -115(2) . . . . ?
Yb2 C46 C47 C48 69.1(16) . . . . ?
Yb2 C46 C47 C52 -119(2) . . . . ?
Yb2 C47 C48 C44 68.1(17) . . . . ?
Yb2 C47 C48 C53 -125(3) . . . . ?
Yb2 C57 C58 N5 -5.7(17) . . . . ?
Yb2 C57 C58 N7 172(2) . . . . ?
Ni1 N3 C23 C22 163.6(12) . . . . ?
Ni1 N3 C23 C56 -69.6(18) . . . . ?
Ni1 N3 C24 N1 -171.5(19) . . . . ?
Ni1 N3 C24 C25 11(2) . . . . ?
Ni1 N4 C25 Yb1 164(4) . . . . ?
Ni1 N4 C25 N2 171.7(15) . . . . ?
Ni1 N4 C25 C24 -1(2) . . . . ?
Ni1 N4 C26 C27 18(5) . . . . ?
Ni1 N4 C26 C31 -172.4(17) . . . . ?
Ni2 N7 C58 Yb2 150(4) . . . . ?
Ni2 N7 C58 N5 170.6(14) . . . . ?
Ni2 N7 C58 C57 -7(2) . . . . ?
Ni2 N7 C59 C60 19(5) . . . . ?
Ni2 N7 C59 C64 -164.0(18) . . . . ?
Ni2 N8 C56 C23 -73.3(19) . . . . ?
Ni2 N8 C56 C55 164.6(13) . . . . ?
Ni2 N8 C57 N6 -171.3(18) . . . . ?
Ni2 N8 C57 C58 9(2) . . . . ?
N1 C21 C22 C23 -7(3) . . . . ?
N1 C24 C25 Yb1 -0.4(14) . . . . ?
N1 C24 C25 N2 2(3) . . . . ?
N1 C24 C25 N4 174.9(18) . . . . ?
N3 Ni1 C32 K1 128.6(5) . . . . ?
N3 C23 C56 N8 177.6(13) . . . . ?
N3 C23 C56 C55 -60.4(19) . . . . ?
N3 C24 C25 Yb1 177.8(15) . . . . ?
N3 C24 C25 N2 -179.3(19) . . . . ?
N3 C24 C25 N4 -7(3) . . . . ?
N4 C26 C27 C28 174(3) . . . . ?
N4 C26 C31 N2 4(2) . . . . ?
N4 C26 C31 C30 -177.7(19) . . . . ?
N6 C54 C55 C56 0(3) . . . . ?
N6 C57 C58 Yb2 7.3(16) . . . . ?
N6 C57 C58 N5 2(3) . . . . ?
N6 C57 C58 N7 179.2(19) . . . . ?
N7 C59 C60 C61 179(2) . . . . ?
N7 C59 C64 N5 3(2) . . . . ?
N7 C59 C64 C63 -177(2) . . . . ?
N8 C57 C58 Yb2 -173.3(16) . . . . ?
N8 C57 C58 N5 -178.9(18) . . . . ?
N8 C57 C58 N7 -1(3) . . . . ?
C1 C2 C3 Yb1 69.4(14) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C8 -176(2) . . . . ?
C2 C1 C5 Yb1 -66.1(15) . . . . ?
C2 C1 C5 C4 0(2) . . . . ?
C2 C1 C5 C10 173.6(19) . . . . ?
C2 C3 C4 Yb1 67.8(15) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 C9 -178(2) . . . . ?
C3 C4 C5 Yb1 67.2(13) . . . . ?
C3 C4 C5 C1 0(2) . . . . ?
C3 C4 C5 C10 -173.7(17) . . . . ?
C5 C1 C2 Yb1 68.9(15) . . . . ?
C5 C1 C2 C3 0(2) . . . . ?
C5 C1 C2 C7 -160(2) . . . . ?
C6 C1 C2 Yb1 -117.9(15) . . . . ?
C6 C1 C2 C3 172.8(17) . . . . ?
C6 C1 C2 C7 13(3) . . . . ?
C6 C1 C5 Yb1 122(2) . . . . ?
C6 C1 C5 C4 -172.2(18) . . . . ?
C6 C1 C5 C10 1(3) . . . . ?
C7 C2 C3 Yb1 -129(2) . . . . ?
C7 C2 C3 C4 162(2) . . . . ?
C7 C2 C3 C8 -15(4) . . . . ?
C8 C3 C4 Yb1 -115(2) . . . . ?
C8 C3 C4 C5 176(2) . . . . ?
C8 C3 C4 C9 -1(4) . . . . ?
C9 C4 C5 Yb1 -115.4(19) . . . . ?
C9 C4 C5 C1 177.8(19) . . . . ?
C9 C4 C5 C10 4(3) . . . . ?
C11 C12 C13 Yb1 -69.2(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C18 -180.0 . . . . ?
C12 C11 C15 Yb1 66.6(4) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C12 C11 C15 C20 -180.0 . . . . ?
C12 C13 C14 Yb1 -68.9(4) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C19 -180.0 . . . . ?
C13 C14 C15 Yb1 -67.3(4) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
C13 C14 C15 C20 180.0 . . . . ?
C15 C11 C12 Yb1 -67.7(4) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?
C15 C11 C12 C17 -180.0 . . . . ?
C16 C11 C12 Yb1 112.3(4) . . . . ?
C16 C11 C12 C13 180.0 . . . . ?
C16 C11 C12 C17 0.0 . . . . ?
C16 C11 C15 Yb1 -113.5(4) . . . . ?
C16 C11 C15 C14 180.0 . . . . ?
C16 C11 C15 C20 0.0 . . . . ?
C17 C12 C13 Yb1 110.8(4) . . . . ?
C17 C12 C13 C14 180.0 . . . . ?
C17 C12 C13 C18 0.0 . . . . ?
C18 C13 C14 Yb1 111.1(4) . . . . ?
C18 C13 C14 C15 180.0 . . . . ?
C18 C13 C14 C19 0.0 . . . . ?
C19 C14 C15 Yb1 112.7(4) . . . . ?
C19 C14 C15 C11 180.0 . . . . ?
C19 C14 C15 C20 0.0 . . . . ?
C21 N1 C24 Yb1 -180(2) . . . . ?
C21 N1 C24 N3 3(3) . . . . ?
C21 N1 C24 C25 -179.0(16) . . . . ?
C21 C22 C23 N3 8(3) . . . . ?
C21 C22 C23 C56 -120(2) . . . . ?
C22 C23 C56 N8 -56.3(19) . . . . ?
C22 C23 C56 C55 66(2) . . . . ?
C23 N3 C24 N1 -2(3) . . . . ?
C23 N3 C24 C25 -179.7(15) . . . . ?
C24 N1 C21 C22 2(3) . . . . ?
C24 N3 C23 C22 -3(2) . . . . ?
C24 N3 C23 C56 123.6(17) . . . . ?
C25 N2 C31 C26 -5(2) . . . . ?
C25 N2 C31 C30 177(2) . . . . ?
C25 N4 C26 C27 -171(3) . . . . ?
C25 N4 C26 C31 -1(2) . . . . ?
C26 N4 C25 Yb1 -10(5) . . . . ?
C26 N4 C25 N2 -3(3) . . . . ?
C26 N4 C25 C24 -175.7(18) . . . . ?
C26 C27 C28 C29 -2(4) . . . . ?
C27 C26 C31 N2 176(2) . . . . ?
C27 C26 C31 C30 -6(3) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 N2 -180(2) . . . . ?
C29 C30 C31 C26 3(3) . . . . ?
C31 N2 C25 Yb1 -178.3(19) . . . . ?
C31 N2 C25 N4 5(2) . . . . ?
C31 N2 C25 C24 177.6(18) . . . . ?
C31 C26 C27 C28 5(4) . . . . ?
C33 Ni1 C32 K1 -62.3(7) . . . . ?
C36 C37 C38 Yb2 68.6(4) . . . . ?
C36 C37 C38 C34 0.0 . . . . ?
C36 C37 C38 C43 -180.0 . . . . ?
C37 C36 C35 Yb2 -67.9(4) . . . . ?
C37 C36 C35 C34 0.1 . . . . ?
C37 C36 C35 C40 180.0 . . . . ?
C37 C38 C34 Yb2 67.1(4) . . . . ?
C37 C38 C34 C35 0.0 . . . . ?
C37 C38 C34 C39 -180.0 . . . . ?
C38 C34 C35 Yb2 66.7(4) . . . . ?
C38 C34 C35 C36 0.0 . . . . ?
C38 C34 C35 C40 -180.0 . . . . ?
C35 C36 C37 Yb2 69.1(4) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C36 C37 C42 180.0 . . . . ?
C41 C36 C37 Yb2 -110.8(4) . . . . ?
C41 C36 C37 C38 -180.0 . . . . ?
C41 C36 C37 C42 0.0 . . . . ?
C41 C36 C35 Yb2 112.0(4) . . . . ?
C41 C36 C35 C34 180.0 . . . . ?
C41 C36 C35 C40 -0.1 . . . . ?
C42 C37 C38 Yb2 -111.4(4) . . . . ?
C42 C37 C38 C34 -180.0 . . . . ?
C42 C37 C38 C43 0.0 . . . . ?
C43 C38 C34 Yb2 -112.9(4) . . . . ?
C43 C38 C34 C35 -180.0 . . . . ?
C43 C38 C34 C39 0.0 . . . . ?
C39 C34 C35 Yb2 -113.3(4) . . . . ?
C39 C34 C35 C36 179.9 . . . . ?
C39 C34 C35 C40 0.0 . . . . ?
C44 C45 C46 Yb2 -66.1(16) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C44 C45 C46 C51 179(2) . . . . ?
C45 C44 C48 Yb2 68.4(16) . . . . ?
C45 C44 C48 C47 1(3) . . . . ?
C45 C44 C48 C53 -165(3) . . . . ?
C45 C46 C47 Yb2 -67.7(15) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C45 C46 C47 C52 174(2) . . . . ?
C46 C47 C48 Yb2 -69.8(15) . . . . ?
C46 C47 C48 C44 -2(3) . . . . ?
C46 C47 C48 C53 166(2) . . . . ?
C48 C44 C45 Yb2 -66.9(16) . . . . ?
C48 C44 C45 C46 -1(3) . . . . ?
C48 C44 C45 C50 175(2) . . . . ?
C49 C44 C45 Yb2 121(3) . . . . ?
C49 C44 C45 C46 -173(2) . . . . ?
C49 C44 C45 C50 3(4) . . . . ?
C49 C44 C48 Yb2 -119(2) . . . . ?
C49 C44 C48 C47 174(2) . . . . ?
C49 C44 C48 C53 8(4) . . . . ?
C50 C45 C46 Yb2 118(2) . . . . ?
C50 C45 C46 C47 -177(2) . . . . ?
C50 C45 C46 C51 3(3) . . . . ?
C51 C46 C47 Yb2 113(2) . . . . ?
C51 C46 C47 C48 -178(2) . . . . ?
C51 C46 C47 C52 -6(4) . . . . ?
C52 C47 C48 Yb2 118(2) . . . . ?
C52 C47 C48 C44 -174(2) . . . . ?
C52 C47 C48 C53 -7(4) . . . . ?
C54 N6 C57 Yb2 -166(2) . . . . ?
C54 N6 C57 N8 5(3) . . . . ?
C54 N6 C57 C58 -175.9(18) . . . . ?
C54 C55 C56 N8 9(3) . . . . ?
C54 C55 C56 C23 -112(2) . . . . ?
C56 N8 C57 N6 5(3) . . . . ?
C56 N8 C57 C58 -174.5(16) . . . . ?
C57 N6 C54 C55 -8(3) . . . . ?
C57 N8 C56 C23 111.1(18) . . . . ?
C57 N8 C56 C55 -11(2) . . . . ?
C58 N5 C64 C59 -1(2) . . . . ?
C58 N5 C64 C63 179(2) . . . . ?
C58 N7 C59 C60 -180(3) . . . . ?
C58 N7 C59 C64 -3(2) . . . . ?
C59 N7 C58 Yb2 -18(5) . . . . ?
C59 N7 C58 N5 3(2) . . . . ?
C59 N7 C58 C57 -174.8(19) . . . . ?
C59 C60 C61 C62 -4(4) . . . . ?
C60 C59 C64 N5 180.0(19) . . . . ?
C60 C59 C64 C63 1(3) . . . . ?
C60 C61 C62 C63 2(4) . . . . ?
C61 C62 C63 C64 0(4) . . . . ?
C62 C63 C64 N5 179(2) . . . . ?
C62 C63 C64 C59 -2(3) . . . . ?
C64 N5 C58 Yb2 168.7(17) . . . . ?
C64 N5 C58 N7 -1(2) . . . . ?
C64 N5 C58 C57 176.4(18) . . . . ?
C64 C59 C60 C61 2(3) . . . . ?
K2 O8 C84 C83 29(4) . . . . ?
K2 O8 C85 C86 -45(4) . . . . ?
K2 O9 C86 C85 -56(3) . . . . ?
K2 O9 C87 C88 57(3) . . . . ?
K2 O10 C88 C87 49(4) . . . . ?
K2 O10 C89 C90 -14(4) . . . . ?
K2 O11 C90 C89 -58(5) . . . . ?
K2 O11 C91 C92 50(3) . . . . ?
K2 O12 C92 C91 18(5) . . . . ?
K2 O12 C93 C94 -23(4) . . . . ?
K2 O13 C83 C84 57(4) . . . . ?
K2 O13 C94 C93 -58(4) . . . . ?
K2 C83 C84 O8 -23(4) . . . . ?
K2 C85 C86 O9 40(2) . . . . ?
O8 C85 C86 O9 71(5) . . . . ?
O9 C87 C88 O10 -74(4) . . . . ?
O10 C89 C90 K2 11(3) . . . . ?
O10 C89 C90 O11 59(5) . . . . ?
O11 C91 C92 O12 -49(4) . . . . ?
O12 C93 C94 O13 52(4) . . . . ?
O13 C83 C84 K2 -46(3) . . . . ?
O13 C83 C84 O8 -69(5) . . . . ?
C83 O13 C94 C93 -170(3) . . . . ?
C84 O8 C85 K2 -134(4) . . . . ?
C84 O8 C85 C86 -179(3) . . . . ?
C85 O8 C84 K2 137(4) . . . . ?
C85 O8 C84 C83 166(4) . . . . ?
C86 O9 C87 C88 -178(3) . . . . ?
C87 O9 C86 C85 180(3) . . . . ?
C88 O10 C89 C90 -155(3) . . . . ?
C89 O10 C88 C87 -169(3) . . . . ?
C90 O11 C91 C92 173(4) . . . . ?
C91 O11 C90 K2 -124(4) . . . . ?
C91 O11 C90 C89 178(3) . . . . ?
C92 O12 C93 C94 168(3) . . . . ?
C93 O12 C92 C91 -175(3) . . . . ?
C94 O13 C83 K2 124(3) . . . . ?
C94 O13 C83 C84 -179(4) . . . . ?
K1 O1 C68 C67 27(3) . . . . ?
K1 O1 C69 C70 -37(3) . . . . ?
K1 O2 C70 C69 -50(3) . . . . ?
K1 O2 C71 C72 50(2) . . . . ?
K1 O3 C72 C71 37(3) . . . . ?
K1 O3 C73 C74 -37(2) . . . . ?
K1 O4 C74 C73 -64.5(18) . . . . ?
K1 O4 C75 C76 69.1(19) . . . . ?
K1 O5 C76 C75 35(3) . . . . ?
K1 O5 C77 C78 -44(3) . . . . ?
K1 O6 C67 C68 63(2) . . . . ?
K1 O6 C78 C77 -54(2) . . . . ?
O1 C69 C70 O2 60(3) . . . . ?
O2 C71 C72 O3 -58(3) . . . . ?
O3 C73 C74 K1 25.3(15) . . . . ?
O3 C73 C74 O4 69(2) . . . . ?
O4 C75 C76 O5 -70(3) . . . . ?
O5 C77 C78 O6 64(3) . . . . ?
O6 C67 C68 O1 -63(3) . . . . ?
C67 O6 C78 C77 -173(2) . . . . ?
C68 O1 C69 C70 177(3) . . . . ?
C69 O1 C68 C67 172(2) . . . . ?
C70 O2 C71 C72 -180(2) . . . . ?
C71 O2 C70 C69 179(2) . . . . ?
C72 O3 C73 C74 177.8(19) . . . . ?
C73 O3 C72 C71 -178(2) . . . . ?
C74 O4 C75 C76 -174.5(18) . . . . ?
C75 O4 C74 K1 -115.9(17) . . . . ?
C75 O4 C74 C73 179.6(18) . . . . ?
C76 O5 C77 C78 171(2) . . . . ?
C77 O5 C76 C75 -179(2) . . . . ?
C78 O6 C67 C68 -173(2) . . . . ?
O7 C79 C80 K1 -109(3) . . . . ?
C79 O7 C81 C82 -172(3) . . . . ?
C81 O7 C79 C80 180(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.024 0.357 0.004 21.1 0.0 ?
2 -0.024 0.643 0.996 21.1 0.0 ?
3 0.550 0.122 0.250 216.5 76.3 '2 C4H10O'
4 0.450 0.878 0.750 216.5 79.0 '2 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# ===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2021803'
loop_
_audit_author_name
_audit_author_address
'Maxime Tricoire'
;CNRS, Ecole Polytechnique, IP Paris
France
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C100 H161 K3 N8 Ni2 O6 Yb2'
_chemical_formula_sum            'C100 H161 K3 N8 Ni2 O6 Yb2'
_chemical_formula_weight         2152.16
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.4720(13)
_cell_length_b                   18.3028(16)
_cell_length_c                   20.4081(17)
_cell_angle_alpha                98.073(2)
_cell_angle_beta                 102.959(2)
_cell_angle_gamma                99.279(3)
_cell_volume                     5463.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      23.084
_cell_measurement_theta_min      2.294
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0858 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8371.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            188869
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.147
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17749
_reflns_number_total             25047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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)'
_refine_diff_density_max         2.446
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         25047
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+20.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          SQUEEZE
_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. Restrained distances
 O2-C83 \\sim O3A-C87A \\sim O3B-C87B
 with sigma of 0.02
 O2-C81 \\sim O3A-C85A \\sim O3B-C85B
 with sigma of 0.02
 O2-C82 \\sim O3A-C86A \\sim O3B-C86B
 with sigma of 0.04
 O2-C84 \\sim O3A-C88A \\sim O3B-C88B
 with sigma of 0.04
 C83-C81 \\sim C87A-C85A \\sim C87B-C85B
 with sigma of 0.02
 C82-C81 \\sim C86A-C85A \\sim C86B-C85B
 with sigma of 0.02
 C83-C84 \\sim C87A-C88A \\sim C87B-C88B
 with sigma of 0.02
 O1-C77B \\sim O1A-C77A
 with sigma of 0.02
 O1-C79B \\sim O1A-C79A
 with sigma of 0.02
 K1-O1 \\sim K1-O1A
 with sigma of 0.02
 C77B-C79B \\sim C77A-C79A
 with sigma of 0.04
 C77B-C78B \\sim C77A-C78A
 with sigma of 0.02
 C79B-C80B \\sim C79A-C80A
 with sigma of 0.02
 K1-C77B \\sim K1-C77A
 with sigma of 0.04
 K1-C79B \\sim K1-C79A
 with sigma of 0.04
 O1-C78B \\sim O1A-C78A
 with sigma of 0.04
 O1-C80B \\sim O1A-C80A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C86A \\sim C85A \\sim O3A \\sim C87A \\sim C88A \\sim C86B \\sim C85B \\sim O3B
\\sim C87B \\sim C88B: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
C78A \\sim C78B \\sim C77A \\sim C77B \\sim O1A \\sim O1 \\sim C79A \\sim C79B
\\sim C80A \\sim C80B: within 2A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2A
4. Others
 Sof(C86B)=Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C85B)=Sof(H85C)=Sof(H85D)=
 Sof(O3B)=Sof(C87B)=Sof(H87C)=Sof(H87D)=Sof(C88B)=Sof(H88D)=Sof(H88E)=Sof(H88F)=
 1-FVAR(1)
 Sof(C86A)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C85A)=Sof(H85A)=Sof(H85B)=
 Sof(O3A)=Sof(C87A)=Sof(H87A)=Sof(H87B)=Sof(C88A)=Sof(H88A)=Sof(H88B)=Sof(H88C)=
 FVAR(1)
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C77A)=Sof(H77C)=Sof(H77D)=
 Sof(O1A)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=
 1-FVAR(2)
 Sof(O1)=Sof(C77B)=Sof(H77A)=Sof(H77B)=Sof(C78B)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C79B)=Sof(H79A)=Sof(H79B)=Sof(C80B)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C56(H56), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C99(H99A,H99B), C95(H95A,H95B), C91(H91A,H91B), C89(H89A,H89B), C93(H93A,
 H93B), C97(H97A,H97B), C83(H83A,H83B), C77B(H77A,H77B), C79B(H79A,H79B),
 C81(H81A,H81B), C85A(H85A,H85B), C87A(H87A,H87B), C85B(H85C,H85D), C87B(H87C,
 H87D), C77A(H77C,H77D), C79A(H79C,H79D)
5.c Me refined with riding coordinates:
 C88A(H88A,H88B,H88C)
5.d Aromatic/amide H refined with riding coordinates:
 C21(H21), C54(H54), C55(H55), C22(H22), C27(H27), C30(H30), C62(H62),
 C28(H28), C63(H63), C60(H60), C29(H29), C61(H61)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C33(H33A,H33B,H33C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C41(H41A,H41B,
 H41C), C32(H32A,H32B,H32C), C75(H75A,H75B,H75C), C16(H16A,H16B,H16C), C49(H49A,
 H49B,H49C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C), C53(H53A,H53B,H53C),
 C42(H42A,H42B,H42C), C52(H52A,H52B,H52C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C74(H74A,H74B,H74C), C19(H19A,H19B,H19C), C72(H72A,H72B,H72C), C39(H39A,
 H39B,H39C), C50(H50A,H50B,H50C), C40(H40A,H40B,H40C), C76(H76A,H76B,H76C),
 C92(H92A,H92B,H92C), C51(H51A,H51B,H51C), C90(H90A,H90B,H90C), C96(H96A,H96B,
 H96C), C17(H17A,H17B,H17C), C73(H73A,H73B,H73C), C84(H84A,H84B,H84C), C94(H94A,
 H94B,H94C), C98(H98A,H98B,H98C), C100(H10D,H10E,H10F), C78B(H78A,H78B,H78C),
 C82(H82A,H82B,H82C), C80B(H80A,H80B,H80C), C86A(H86A,H86B,H86C), C86B(H86D,
 H86E,H86F), C88B(H88D,H88E,H88F), C78A(H78D,H78E,H78F), C80A(H80D,H80E,H80F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.31314(2) 0.87026(2) 0.09425(2) 0.02163(5) Uani 1 1 d . . . . .
Yb2 Yb 0.26560(2) 0.37141(2) 0.10718(2) 0.02558(6) Uani 1 1 d . . . . .
Ni1 Ni 0.50301(4) 0.84186(3) 0.34899(3) 0.02569(13) Uani 1 1 d . . . . .
Ni2 Ni 0.56216(4) 0.54367(3) 0.31368(3) 0.02740(14) Uani 1 1 d . . . . .
K1 K 0.74469(8) 0.68199(7) 0.36715(6) 0.0384(3) Uani 1 1 d D . . . .
K3 K 0.03440(8) 0.79456(7) 0.59274(6) 0.0398(3) Uani 1 1 d . . . . .
K2 K 0.48203(10) 0.74815(7) 0.46159(6) 0.0452(3) Uani 1 1 d . . . . .
N4 N 0.3955(3) 0.8835(2) 0.31320(18) 0.0242(8) Uani 1 1 d . . . . .
O4 O 0.8018(3) 1.0922(2) 0.3721(2) 0.0499(10) Uani 1 1 d . . . . .
N1 N 0.3792(3) 0.7803(2) 0.14516(18) 0.0218(8) Uani 1 1 d . . . . .
N2 N 0.3169(3) 0.9023(2) 0.20972(18) 0.0230(8) Uani 1 1 d . . . . .
N8 N 0.4516(3) 0.5655(2) 0.25311(18) 0.0233(8) Uani 1 1 d . . . . .
N7 N 0.5374(3) 0.4544(2) 0.24036(19) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.4587(3) 0.7714(2) 0.25946(18) 0.0225(8) Uani 1 1 d . . . . .
O5 O 1.0094(3) 1.1178(2) 0.2967(2) 0.0521(11) Uani 1 1 d . . . . .
N6 N 0.3211(3) 0.4944(2) 0.1648(2) 0.0260(8) Uani 1 1 d . . . . .
O6 O 0.1072(3) 0.6697(3) -0.3774(2) 0.0606(12) Uani 1 1 d . . . . .
N5 N 0.4158(3) 0.3743(2) 0.16587(19) 0.0264(9) Uani 1 1 d . . . . .
C21 C 0.4219(3) 0.7244(3) 0.1201(2) 0.0248(10) Uani 1 1 d . . . . .
H21 H 0.415456 0.713142 0.072174 0.030 Uiso 1 1 calc R U . . .
C58 C 0.4518(3) 0.4437(2) 0.2042(2) 0.0223(9) Uani 1 1 d . . . . .
C54 C 0.2800(3) 0.5569(3) 0.1720(2) 0.0277(10) Uani 1 1 d . . . . .
H54 H 0.220135 0.552586 0.145068 0.033 Uiso 1 1 calc R U . . .
C2 C 0.4857(3) 0.9321(3) 0.1172(2) 0.0279(10) Uani 1 1 d . . . . .
O2 O 0.4847(3) 0.7381(3) 0.5915(2) 0.0610(12) Uani 1 1 d D . . A 1
C26 C 0.3518(3) 0.9421(3) 0.3252(2) 0.0270(10) Uani 1 1 d . . . . .
C57 C 0.4047(3) 0.5061(2) 0.2076(2) 0.0217(9) Uani 1 1 d . . . . .
C25 C 0.3716(3) 0.8633(2) 0.2450(2) 0.0213(9) Uani 1 1 d . . . . .
C55 C 0.3192(3) 0.6215(3) 0.2140(2) 0.0281(10) Uani 1 1 d . . . . .
H55 H 0.285730 0.660536 0.217274 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3028(3) 0.9540(3) 0.2609(2) 0.0266(10) Uani 1 1 d . . . . .
C22 C 0.4710(3) 0.6863(2) 0.1597(2) 0.0238(10) Uani 1 1 d . . . . .
H22 H 0.501414 0.651422 0.139875 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3909(3) 0.9520(3) 0.0209(2) 0.0305(11) Uani 1 1 d . . . . .
C36 C 0.2995(4) 0.4340(3) 0.0057(3) 0.0371(13) Uani 1 1 d . . . . .
C56 C 0.4149(3) 0.6351(2) 0.2566(2) 0.0231(9) Uani 1 1 d . . . . .
H56 H 0.414797 0.652440 0.305297 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3477(4) 0.9859(3) 0.3857(3) 0.0367(12) Uani 1 1 d . . . . .
H27 H 0.378864 0.977817 0.428917 0.044 Uiso 1 1 calc R U . . .
C70 C 0.9191(4) 0.6778(3) 0.4653(3) 0.0367(12) Uani 1 1 d . . . . .
C64 C 0.4856(3) 0.3365(3) 0.1786(2) 0.0266(10) Uani 1 1 d . . . . .
C71 C 0.8610(4) 0.6850(3) 0.5088(3) 0.0377(12) Uani 1 1 d . . . . .
C4 C 0.3834(3) 1.0027(3) 0.0772(3) 0.0324(11) Uani 1 1 d . . . . .
C1 C 0.4527(3) 0.9067(3) 0.0459(2) 0.0285(10) Uani 1 1 d . . . . .
C3 C 0.4437(3) 0.9910(3) 0.1369(2) 0.0308(11) Uani 1 1 d . . . . .
C24 C 0.4056(3) 0.7997(2) 0.2144(2) 0.0212(9) Uani 1 1 d . . . . .
C30 C 0.2537(4) 1.0109(3) 0.2571(3) 0.0338(12) Uani 1 1 d . . . . .
H30 H 0.222322 1.019758 0.214222 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1511(4) 0.3739(3) 0.1844(3) 0.0406(13) Uani 1 1 d . . . . .
C14 C 0.1594(3) 0.8632(3) 0.0029(3) 0.0334(12) Uani 1 1 d . . . . .
C48 C 0.2260(4) 0.2763(3) 0.1865(3) 0.0359(12) Uani 1 1 d . . . . .
C59 C 0.5616(3) 0.3860(3) 0.2243(2) 0.0288(11) Uani 1 1 d . . . . .
C23 C 0.4789(3) 0.6978(2) 0.2353(2) 0.0224(9) Uani 1 1 d . . . . .
H23 H 0.542784 0.697510 0.259158 0.027 Uiso 1 1 calc R U . . .
C44 C 0.2249(4) 0.3488(3) 0.2216(3) 0.0373(12) Uani 1 1 d . . . . .
C62 C 0.5728(4) 0.2402(3) 0.1751(3) 0.0402(13) Uani 1 1 d . . . . .
H62 H 0.577395 0.189931 0.159277 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2776(4) 0.3057(3) -0.0122(2) 0.0338(12) Uani 1 1 d . . . . .
C47 C 0.1532(4) 0.2571(3) 0.1277(3) 0.0413(13) Uani 1 1 d . . . . .
C35 C 0.2054(4) 0.4050(3) -0.0132(3) 0.0365(12) Uani 1 1 d . . . . .
C10 C 0.3564(4) 0.9540(4) -0.0544(3) 0.0500(16) Uani 1 1 d . . . . .
H10A H 0.326408 0.903196 -0.079194 0.075 Uiso 1 1 calc R U . . .
H10B H 0.407336 0.972480 -0.072800 0.075 Uiso 1 1 calc R U . . .
H10C H 0.313078 0.987724 -0.059709 0.075 Uiso 1 1 calc R U . . .
C68 C 0.8888(4) 0.7961(3) 0.4717(3) 0.0455(15) Uani 1 1 d . . . . .
C7 C 0.5607(4) 0.9060(3) 0.1633(3) 0.0439(14) Uani 1 1 d . . . . .
H7A H 0.553957 0.913891 0.210187 0.066 Uiso 1 1 calc R U . . .
H7B H 0.619349 0.934834 0.162071 0.066 Uiso 1 1 calc R U . . .
H7C H 0.557682 0.852324 0.147453 0.066 Uiso 1 1 calc R U . . .
C67 C 0.8421(4) 0.7573(3) 0.5127(3) 0.0406(13) Uani 1 1 d . . . . .
C28 C 0.2973(4) 1.0412(3) 0.3811(3) 0.0431(14) Uani 1 1 d . . . . .
H28 H 0.293145 1.071166 0.421831 0.052 Uiso 1 1 calc R U . . .
C69 C 0.9360(4) 0.7469(4) 0.4420(3) 0.0423(14) Uani 1 1 d . . . . .
C33 C 0.5387(4) 0.9117(3) 0.4355(3) 0.0418(14) Uani 1 1 d . . . . .
H33A H 0.490642 0.904752 0.459474 0.063 Uiso 1 1 calc R U . . .
H33B H 0.549051 0.963418 0.427080 0.063 Uiso 1 1 calc R U . . .
H33C H 0.594600 0.902197 0.463591 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1909(3) 0.7981(3) -0.0172(3) 0.0383(13) Uani 1 1 d . . . . .
C34 C 0.1920(4) 0.3263(3) -0.0252(3) 0.0355(12) Uani 1 1 d . . . . .
C63 C 0.4919(4) 0.2632(3) 0.1544(3) 0.0347(12) Uani 1 1 d . . . . .
H63 H 0.441204 0.229372 0.123981 0.042 Uiso 1 1 calc R U . . .
C65 C 0.5607(4) 0.6191(3) 0.3887(2) 0.0346(12) Uani 1 1 d . . . . .
H65A H 0.615558 0.624646 0.425482 0.052 Uiso 1 1 calc R U . . .
H65B H 0.507301 0.603932 0.405656 0.052 Uiso 1 1 calc R U . . .
H65C H 0.558392 0.667224 0.373188 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1364(3) 0.8584(3) 0.0653(3) 0.0343(12) Uani 1 1 d . . . . .
C66 C 0.6694(4) 0.5164(3) 0.3657(3) 0.0469(15) Uani 1 1 d . . . . .
H66A H 0.716582 0.520824 0.340675 0.070 Uiso 1 1 calc R U . . .
H66B H 0.654577 0.464392 0.372590 0.070 Uiso 1 1 calc R U . . .
H66C H 0.691352 0.550264 0.410262 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4682(4) 1.0394(3) 0.2071(3) 0.0496(16) Uani 1 1 d . . . . .
H8A H 0.419270 1.066094 0.212070 0.074 Uiso 1 1 calc R U . . .
H8B H 0.524263 1.076064 0.213068 0.074 Uiso 1 1 calc R U . . .
H8C H 0.476868 1.007547 0.241908 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3444(4) 0.3727(3) 0.0065(3) 0.0356(12) Uani 1 1 d . . . . .
C60 C 0.6442(4) 0.3628(3) 0.2438(3) 0.0409(13) Uani 1 1 d . . . . .
H60 H 0.695994 0.396389 0.273288 0.049 Uiso 1 1 calc R U . . .
C29 C 0.2517(4) 1.0543(3) 0.3176(3) 0.0435(14) Uani 1 1 d . . . . .
H29 H 0.218885 1.093896 0.316109 0.052 Uiso 1 1 calc R U . . .
C9 C 0.3269(4) 1.0629(3) 0.0755(4) 0.0519(16) Uani 1 1 d . . . . .
H9A H 0.309182 1.072205 0.028681 0.078 Uiso 1 1 calc R U . . .
H9B H 0.362432 1.109416 0.105894 0.078 Uiso 1 1 calc R U . . .
H9C H 0.272608 1.045989 0.090773 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6476(4) 0.2898(3) 0.2188(3) 0.0446(14) Uani 1 1 d . . . . .
H61 H 0.702717 0.272799 0.231817 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3448(5) 0.5158(3) 0.0168(3) 0.0582(19) Uani 1 1 d . . . . .
H41A H 0.306954 0.547530 0.034710 0.087 Uiso 1 1 calc R U . . .
H41B H 0.352911 0.528601 -0.026837 0.087 Uiso 1 1 calc R U . . .
H41C H 0.404018 0.524488 0.049562 0.087 Uiso 1 1 calc R U . . .
C11 C 0.1544(3) 0.7890(3) 0.0831(3) 0.0390(13) Uani 1 1 d . . . . .
C32 C 0.6210(4) 0.8177(3) 0.3703(3) 0.0400(13) Uani 1 1 d . . . . .
H32A H 0.630031 0.797029 0.412530 0.060 Uiso 1 1 calc R U . . .
H32B H 0.667106 0.863313 0.376400 0.060 Uiso 1 1 calc R U . . .
H32C H 0.626309 0.780259 0.332738 0.060 Uiso 1 1 calc R U . . .
C75 C 0.9538(5) 0.6081(4) 0.4423(3) 0.0617(19) Uani 1 1 d . . . . .
H75A H 0.913869 0.563250 0.447744 0.093 Uiso 1 1 calc R U . . .
H75B H 1.015206 0.611277 0.470278 0.093 Uiso 1 1 calc R U . . .
H75C H 0.954806 0.604686 0.394156 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1876(3) 0.7526(3) 0.0326(3) 0.0408(14) Uani 1 1 d . . . . .
O1 O 0.7556(19) 0.6912(13) 0.2361(7) 0.087(2) Uani 0.40(3) 1 d D U P B 1
C46 C 0.1061(3) 0.3173(3) 0.1262(3) 0.0438(14) Uani 1 1 d . . . . .
C16 C 0.1391(4) 0.7584(4) 0.1457(3) 0.063(2) Uani 1 1 d . . . . .
H16A H 0.195833 0.747689 0.171346 0.095 Uiso 1 1 calc R U . . .
H16B H 0.092881 0.711941 0.131438 0.095 Uiso 1 1 calc R U . . .
H16C H 0.118759 0.795780 0.174862 0.095 Uiso 1 1 calc R U . . .
C49 C 0.2878(5) 0.3892(4) 0.2889(3) 0.0559(17) Uani 1 1 d . . . . .
H49A H 0.349473 0.381918 0.289885 0.084 Uiso 1 1 calc R U . . .
H49B H 0.268205 0.368938 0.326276 0.084 Uiso 1 1 calc R U . . .
H49C H 0.286849 0.443098 0.294227 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4853(4) 0.8497(3) 0.0024(3) 0.0479(15) Uani 1 1 d . . . . .
H6A H 0.525497 0.824619 0.031796 0.072 Uiso 1 1 calc R U . . .
H6B H 0.518364 0.874930 -0.026575 0.072 Uiso 1 1 calc R U . . .
H6C H 0.433320 0.812259 -0.026535 0.072 Uiso 1 1 calc R U . . .
C43 C 0.2947(5) 0.2273(3) -0.0228(3) 0.0535(17) Uani 1 1 d . . . . .
H43A H 0.331081 0.217972 0.019917 0.080 Uiso 1 1 calc R U . . .
H43B H 0.327350 0.221307 -0.058588 0.080 Uiso 1 1 calc R U . . .
H43C H 0.236812 0.191250 -0.036832 0.080 Uiso 1 1 calc R U . . .
C53 C 0.2879(5) 0.2257(4) 0.2120(3) 0.0551(17) Uani 1 1 d . . . . .
H53A H 0.279392 0.181325 0.176456 0.083 Uiso 1 1 calc R U . . .
H53B H 0.273973 0.209639 0.252999 0.083 Uiso 1 1 calc R U . . .
H53C H 0.350845 0.252909 0.223361 0.083 Uiso 1 1 calc R U . . .
C42 C 0.4443(4) 0.3772(4) 0.0162(3) 0.0574(18) Uani 1 1 d . . . . .
H42A H 0.477327 0.420001 0.052464 0.086 Uiso 1 1 calc R U . . .
H42B H 0.460531 0.383985 -0.026558 0.086 Uiso 1 1 calc R U . . .
H42C H 0.460163 0.330563 0.029134 0.086 Uiso 1 1 calc R U . . .
C52 C 0.1222(5) 0.1809(3) 0.0814(3) 0.067(2) Uani 1 1 d . . . . .
H52A H 0.064827 0.179721 0.048527 0.100 Uiso 1 1 calc R U . . .
H52B H 0.113681 0.141777 0.108846 0.100 Uiso 1 1 calc R U . . .
H52C H 0.168011 0.171741 0.056614 0.100 Uiso 1 1 calc R U . . .
C18 C 0.2109(4) 0.7747(4) -0.0859(3) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.195384 0.810996 -0.115421 0.101 Uiso 1 1 calc R U . . .
H18B H 0.174823 0.724540 -0.107649 0.101 Uiso 1 1 calc R U . . .
H18C H 0.275387 0.773498 -0.078964 0.101 Uiso 1 1 calc R U . . .
C20 C 0.0906(4) 0.9112(4) 0.1016(4) 0.0617(19) Uani 1 1 d . . . . .
H20A H 0.102289 0.906864 0.149939 0.093 Uiso 1 1 calc R U . . .
H20B H 0.025236 0.898381 0.080790 0.093 Uiso 1 1 calc R U . . .
H20C H 0.114226 0.963012 0.097710 0.093 Uiso 1 1 calc R U . . .
C74 C 0.9898(5) 0.7630(5) 0.3899(3) 0.070(2) Uani 1 1 d . . . . .
H74A H 0.955747 0.734903 0.344494 0.105 Uiso 1 1 calc R U . . .
H74B H 1.048096 0.747492 0.402691 0.105 Uiso 1 1 calc R U . . .
H74C H 1.000206 0.817073 0.388937 0.105 Uiso 1 1 calc R U . . .
C19 C 0.1343(4) 0.9219(4) -0.0399(4) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.159454 0.972433 -0.012491 0.093 Uiso 1 1 calc R U . . .
H19B H 0.068277 0.914978 -0.054760 0.093 Uiso 1 1 calc R U . . .
H19C H 0.159070 0.916148 -0.080118 0.093 Uiso 1 1 calc R U . . .
C72 C 0.7826(5) 0.7871(5) 0.5551(3) 0.071(2) Uani 1 1 d . . . . .
H72A H 0.747427 0.819391 0.530560 0.107 Uiso 1 1 calc R U . . .
H72B H 0.820476 0.816484 0.598952 0.107 Uiso 1 1 calc R U . . .
H72C H 0.741279 0.744895 0.563408 0.107 Uiso 1 1 calc R U . . .
C39 C 0.1031(4) 0.2731(4) -0.0599(3) 0.0582(18) Uani 1 1 d . . . . .
H39A H 0.105863 0.223003 -0.048852 0.087 Uiso 1 1 calc R U . . .
H39B H 0.091614 0.269967 -0.109577 0.087 Uiso 1 1 calc R U . . .
H39C H 0.054123 0.291784 -0.043977 0.087 Uiso 1 1 calc R U . . .
C50 C 0.1159(5) 0.4430(4) 0.2074(4) 0.067(2) Uani 1 1 d . . . . .
H50A H 0.166052 0.481256 0.237522 0.100 Uiso 1 1 calc R U . . .
H50B H 0.070164 0.429327 0.232263 0.100 Uiso 1 1 calc R U . . .
H50C H 0.088721 0.463101 0.167380 0.100 Uiso 1 1 calc R U . . .
C99 C 0.1746(5) 0.6479(4) -0.4075(4) 0.066(2) Uani 1 1 d . . . . .
H99A H 0.147597 0.604501 -0.445469 0.080 Uiso 1 1 calc R U . . .
H99B H 0.221029 0.632526 -0.373215 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1327(5) 0.4524(4) -0.0250(4) 0.0622(19) Uani 1 1 d . . . . .
H40A H 0.073204 0.420645 -0.030568 0.093 Uiso 1 1 calc R U . . .
H40B H 0.133597 0.473731 -0.066307 0.093 Uiso 1 1 calc R U . . .
H40C H 0.144654 0.493287 0.014440 0.093 Uiso 1 1 calc R U . . .
C76 C 0.8245(5) 0.6243(4) 0.5445(3) 0.0599(18) Uani 1 1 d . . . . .
H76A H 0.758271 0.616570 0.533434 0.090 Uiso 1 1 calc R U . . .
H76B H 0.848962 0.639952 0.594038 0.090 Uiso 1 1 calc R U . . .
H76C H 0.842515 0.577260 0.529068 0.090 Uiso 1 1 calc R U . . .
C92 C 0.7701(6) 1.1174(5) 0.2586(4) 0.080(2) Uani 1 1 d . . . . .
H92A H 0.777701 1.170500 0.279124 0.120 Uiso 1 1 calc R U . . .
H92B H 0.723139 1.105706 0.215421 0.120 Uiso 1 1 calc R U . . .
H92C H 0.827434 1.107905 0.249797 0.120 Uiso 1 1 calc R U . . .
C51 C 0.0159(4) 0.3199(5) 0.0797(4) 0.071(2) Uani 1 1 d . . . . .
H51A H 0.024052 0.360125 0.053335 0.106 Uiso 1 1 calc R U . . .
H51B H -0.026683 0.329737 0.107366 0.106 Uiso 1 1 calc R U . . .
H51C H -0.008140 0.271486 0.048383 0.106 Uiso 1 1 calc R U . . .
C95 C 1.0283(5) 1.1557(4) 0.2433(3) 0.067(2) Uani 1 1 d . . . . .
H95A H 0.981171 1.134284 0.200270 0.080 Uiso 1 1 calc R U . . .
H95B H 1.087502 1.148346 0.235675 0.080 Uiso 1 1 calc R U . . .
C90 C 0.8412(5) 1.0747(4) 0.4878(4) 0.071(2) Uani 1 1 d . . . . .
H90A H 0.823030 1.044584 0.520359 0.106 Uiso 1 1 calc R U . . .
H90B H 0.842735 1.127960 0.504432 0.106 Uiso 1 1 calc R U . . .
H90C H 0.901479 1.068382 0.483472 0.106 Uiso 1 1 calc R U . . .
C91 C 0.7434(5) 1.0696(5) 0.3057(4) 0.081(2) Uani 1 1 d . . . . .
H91A H 0.680741 1.072370 0.307958 0.097 Uiso 1 1 calc R U . . .
H91B H 0.744447 1.016671 0.287979 0.097 Uiso 1 1 calc R U . . .
C89 C 0.7752(5) 1.0494(4) 0.4201(4) 0.077(2) Uani 1 1 d . . . . .
H89A H 0.772217 0.995309 0.403820 0.093 Uiso 1 1 calc R U . . .
H89B H 0.714247 1.055972 0.424343 0.093 Uiso 1 1 calc R U . . .
C93 C 0.9986(5) 1.0384(4) 0.2795(4) 0.068(2) Uani 1 1 d . . . . .
H93A H 1.050507 1.025910 0.262496 0.081 Uiso 1 1 calc R U . . .
H93B H 0.942709 1.018024 0.242480 0.081 Uiso 1 1 calc R U . . .
C96 C 1.0300(6) 1.2377(4) 0.2626(4) 0.074(2) Uani 1 1 d . . . . .
H96A H 1.074841 1.258125 0.306298 0.111 Uiso 1 1 calc R U . . .
H96B H 0.970079 1.244846 0.267222 0.111 Uiso 1 1 calc R U . . .
H96C H 1.046250 1.263918 0.227112 0.111 Uiso 1 1 calc R U . . .
C97 C 0.0525(5) 0.6076(4) -0.3594(4) 0.072(2) Uani 1 1 d . . . . .
H97A H 0.033466 0.565275 -0.398795 0.087 Uiso 1 1 calc R U . . .
H97B H -0.002917 0.623535 -0.351039 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2062(5) 0.6744(3) 0.0274(4) 0.071(2) Uani 1 1 d . . . . .
H17A H 0.245239 0.667596 -0.003774 0.107 Uiso 1 1 calc R U . . .
H17B H 0.148926 0.637764 0.009814 0.107 Uiso 1 1 calc R U . . .
H17C H 0.236428 0.666645 0.072763 0.107 Uiso 1 1 calc R U . . .
C73 C 0.8835(5) 0.8751(4) 0.4604(4) 0.076(2) Uani 1 1 d . . . . .
H73A H 0.933371 0.894638 0.441253 0.114 Uiso 1 1 calc R U . . .
H73B H 0.888052 0.907444 0.504057 0.114 Uiso 1 1 calc R U . . .
H73C H 0.825647 0.874578 0.428404 0.114 Uiso 1 1 calc R U . . .
C83 C 0.4799(6) 0.8032(4) 0.6410(3) 0.076(2) Uani 1 1 d D . . A 1
H83A H 0.433042 0.788280 0.665241 0.091 Uiso 1 1 calc R U . A 1
H83B H 0.538801 0.820653 0.675304 0.091 Uiso 1 1 calc R U . A 1
C84 C 0.4584(6) 0.8621(4) 0.6062(4) 0.077(2) Uani 1 1 d D . . A 1
H84A H 0.400577 0.844275 0.571720 0.116 Uiso 1 1 calc R U . A 1
H84B H 0.506133 0.877962 0.583694 0.116 Uiso 1 1 calc R U . A 1
H84C H 0.453595 0.904850 0.638993 0.116 Uiso 1 1 calc R U . A 1
C94 C 0.9930(6) 1.0034(5) 0.3400(5) 0.094(3) Uani 1 1 d . . . . .
H94A H 1.051207 1.018619 0.374281 0.141 Uiso 1 1 calc R U . . .
H94B H 0.978553 0.948471 0.326190 0.141 Uiso 1 1 calc R U . . .
H94C H 0.945498 1.020018 0.359527 0.141 Uiso 1 1 calc R U . . .
C98 C 0.0976(6) 0.5805(5) -0.2990(5) 0.095(3) Uani 1 1 d . . . . .
H98A H 0.146924 0.557141 -0.309173 0.142 Uiso 1 1 calc R U . . .
H98B H 0.053770 0.543256 -0.286767 0.142 Uiso 1 1 calc R U . . .
H98C H 0.122153 0.622928 -0.260661 0.142 Uiso 1 1 calc R U . . .
C100 C 0.2168(7) 0.7125(5) -0.4339(5) 0.100(3) Uani 1 1 d . . . . .
H10D H 0.173949 0.720661 -0.474142 0.151 Uiso 1 1 calc R U . . .
H10E H 0.271509 0.701587 -0.446572 0.151 Uiso 1 1 calc R U . . .
H10F H 0.232956 0.757800 -0.398315 0.151 Uiso 1 1 calc R U . . .
C77B C 0.736(2) 0.7524(15) 0.2070(11) 0.087(3) Uani 0.40(3) 1 d D U P B 1
H77A H 0.670702 0.752007 0.198660 0.105 Uiso 0.40(3) 1 calc R U P B 1
H77B H 0.752098 0.748829 0.162365 0.105 Uiso 0.40(3) 1 calc R U P B 1
C78B C 0.787(3) 0.8225(16) 0.2515(15) 0.091(3) Uani 0.40(3) 1 d D U P B 1
H78A H 0.851439 0.827006 0.253187 0.137 Uiso 0.40(3) 1 calc R U P B 1
H78B H 0.778287 0.822788 0.297620 0.137 Uiso 0.40(3) 1 calc R U P B 1
H78C H 0.765275 0.865076 0.233633 0.137 Uiso 0.40(3) 1 calc R U P B 1
C79B C 0.725(2) 0.6197(15) 0.1879(10) 0.090(3) Uani 0.40(3) 1 d D U P B 1
H79A H 0.666317 0.593367 0.192068 0.108 Uiso 0.40(3) 1 calc R U P B 1
H79B H 0.718401 0.628570 0.140356 0.108 Uiso 0.40(3) 1 calc R U P B 1
C82 C 0.5069(7) 0.6115(5) 0.5699(4) 0.095(3) Uani 1 1 d D . . A 1
H82A H 0.451856 0.594892 0.532535 0.143 Uiso 1 1 calc R U . A 1
H82B H 0.519189 0.569255 0.592752 0.143 Uiso 1 1 calc R U . A 1
H82C H 0.558063 0.629452 0.551441 0.143 Uiso 1 1 calc R U . A 1
C81 C 0.4943(8) 0.6739(5) 0.6202(4) 0.113(4) Uani 1 1 d D . . A 1
H81A H 0.439823 0.656795 0.636090 0.136 Uiso 1 1 calc R U . A 1
H81B H 0.547168 0.686628 0.660369 0.136 Uiso 1 1 calc R U . A 1
C80B C 0.792(2) 0.5757(18) 0.2041(15) 0.100(4) Uani 0.40(3) 1 d D U P B 1
H80A H 0.776210 0.528446 0.170801 0.150 Uiso 0.40(3) 1 calc R U P B 1
H80B H 0.795855 0.564578 0.250073 0.150 Uiso 0.40(3) 1 calc R U P B 1
H80C H 0.851234 0.603720 0.202489 0.150 Uiso 0.40(3) 1 calc R U P B 1
C86A C 0.2174(12) 0.5551(9) 0.4110(9) 0.080(3) Uani 0.468(7) 1 d D U P A 2
H86A H 0.158989 0.567833 0.391743 0.120 Uiso 0.468(7) 1 calc R U P A 2
H86B H 0.233088 0.569456 0.460950 0.120 Uiso 0.468(7) 1 calc R U P A 2
H86C H 0.213275 0.500710 0.398272 0.120 Uiso 0.468(7) 1 calc R U P A 2
C85A C 0.2878(11) 0.5959(8) 0.3840(9) 0.074(2) Uani 0.468(7) 1 d D U P A 2
H85A H 0.343671 0.575577 0.396159 0.089 Uiso 0.468(7) 1 calc R U P A 2
H85B H 0.267256 0.587328 0.333469 0.089 Uiso 0.468(7) 1 calc R U P A 2
O3A O 0.3082(9) 0.6762(7) 0.4106(7) 0.0717(19) Uani 0.468(7) 1 d D U P A 2
C87A C 0.2262(11) 0.7060(9) 0.3696(9) 0.079(2) Uani 0.468(7) 1 d D U P A 2
H87A H 0.222444 0.700248 0.319972 0.095 Uiso 0.468(7) 1 calc R U P A 2
H87B H 0.167388 0.683979 0.377343 0.095 Uiso 0.468(7) 1 calc R U P A 2
C88A C 0.2583(17) 0.7745(9) 0.4022(11) 0.072(3) Uani 0.468(7) 1 d D U P A 2
H88A H 0.217223 0.807126 0.385377 0.108 Uiso 0.468(7) 1 calc R U P A 2
H88B H 0.263822 0.776073 0.451229 0.108 Uiso 0.468(7) 1 calc R U P A 2
H88C H 0.317961 0.792072 0.394814 0.108 Uiso 0.468(7) 1 calc R U P A 2
C86B C 0.2853(11) 0.5746(8) 0.4135(8) 0.077(3) Uani 0.532(7) 1 d D U P A 3
H86D H 0.249329 0.524854 0.390258 0.115 Uiso 0.532(7) 1 calc R U P A 3
H86E H 0.292032 0.579292 0.462910 0.115 Uiso 0.532(7) 1 calc R U P A 3
H86F H 0.345221 0.580467 0.404129 0.115 Uiso 0.532(7) 1 calc R U P A 3
C85B C 0.2382(10) 0.6348(7) 0.3877(7) 0.0748(19) Uani 0.532(7) 1 d D U P A 3
H85C H 0.213335 0.620424 0.337551 0.090 Uiso 0.532(7) 1 calc R U P A 3
H85D H 0.186994 0.638647 0.408790 0.090 Uiso 0.532(7) 1 calc R U P A 3
O3B O 0.2969(8) 0.7045(6) 0.4029(7) 0.0763(18) Uani 0.532(7) 1 d D U P A 3
C87B C 0.2327(11) 0.7543(8) 0.3458(7) 0.086(2) Uani 0.532(7) 1 d D U P A 3
H87C H 0.258866 0.769206 0.308411 0.103 Uiso 0.532(7) 1 calc R U P A 3
H87D H 0.166317 0.735972 0.331502 0.103 Uiso 0.532(7) 1 calc R U P A 3
C88B C 0.2669(16) 0.7991(9) 0.4086(9) 0.080(3) Uani 0.532(7) 1 d D U P A 3
H88D H 0.241555 0.844849 0.409666 0.120 Uiso 0.532(7) 1 calc R U P A 3
H88E H 0.332936 0.812786 0.417635 0.120 Uiso 0.532(7) 1 calc R U P A 3
H88F H 0.250822 0.771846 0.443554 0.120 Uiso 0.532(7) 1 calc R U P A 3
C78A C 0.7800(18) 0.8040(11) 0.2336(10) 0.092(3) Uani 0.60(3) 1 d D U P B 2
H78D H 0.792020 0.838781 0.202826 0.137 Uiso 0.60(3) 1 calc R U P B 2
H78E H 0.836000 0.805819 0.268255 0.137 Uiso 0.60(3) 1 calc R U P B 2
H78F H 0.734213 0.818839 0.256165 0.137 Uiso 0.60(3) 1 calc R U P B 2
C77A C 0.7472(16) 0.7280(12) 0.1946(7) 0.088(2) Uani 0.60(3) 1 d D U P B 2
H77C H 0.688951 0.726643 0.161688 0.106 Uiso 0.60(3) 1 calc R U P B 2
H77D H 0.790769 0.716380 0.167702 0.106 Uiso 0.60(3) 1 calc R U P B 2
O1A O 0.7346(14) 0.6732(9) 0.2316(5) 0.086(2) Uani 0.60(3) 1 d D U P B 2
C79A C 0.6939(15) 0.5989(11) 0.1894(7) 0.089(3) Uani 0.60(3) 1 d D U P B 2
H79C H 0.642536 0.576029 0.206233 0.107 Uiso 0.60(3) 1 calc R U P B 2
H79D H 0.669512 0.605039 0.141794 0.107 Uiso 0.60(3) 1 calc R U P B 2
C80A C 0.7543(17) 0.5499(12) 0.1896(10) 0.101(3) Uani 0.60(3) 1 d D U P B 2
H80D H 0.721007 0.499049 0.167102 0.152 Uiso 0.60(3) 1 calc R U P B 2
H80E H 0.785451 0.549095 0.236828 0.152 Uiso 0.60(3) 1 calc R U P B 2
H80F H 0.798932 0.567020 0.164828 0.152 Uiso 0.60(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Yb1 N1 2.320(4) . ?
Yb1 N2 2.332(4) . ?
Yb1 C2 2.635(5) . ?
Yb1 C5 2.604(4) . ?
Yb1 C4 2.595(5) . ?
Yb1 C1 2.600(5) . ?
Yb1 C3 2.636(5) . ?
Yb1 C14 2.644(5) . ?
Yb1 C13 2.630(5) . ?
Yb1 C15 2.631(5) . ?
Yb1 C11 2.603(5) . ?
Yb1 C12 2.605(5) . ?
Yb2 N6 2.317(4) . ?
Yb2 N5 2.353(4) . ?
Yb2 C36 2.615(5) . ?
Yb2 C45 2.623(5) . ?
Yb2 C48 2.630(5) . ?
Yb2 C44 2.621(5) . ?
Yb2 C38 2.621(5) . ?
Yb2 C47 2.641(5) . ?
Yb2 C35 2.620(5) . ?
Yb2 C34 2.639(5) . ?
Yb2 C37 2.614(5) . ?
Yb2 C46 2.641(5) . ?
Ni1 K2 3.0966(13) . ?
Ni1 N4 1.976(4) . ?
Ni1 N3 1.991(4) . ?
Ni1 C33 1.938(5) . ?
Ni1 C32 1.918(5) . ?
Ni2 K1 3.3335(14) . ?
Ni2 N8 2.006(4) . ?
Ni2 N7 1.977(4) . ?
Ni2 C65 1.919(5) . ?
Ni2 C66 1.938(5) . ?
K1 C70 2.997(5) . ?
K1 C71 3.030(5) . ?
K1 C68 3.000(6) . ?
K1 C67 3.027(5) . ?
K1 C69 2.972(6) . ?
K1 O1 2.745(12) . ?
K1 O1A 2.716(9) . ?
K3 O4 2.881(4) 2_676 ?
K3 O5 2.853(4) 2_676 ?
K3 O6 2.789(5) 1_556 ?
K3 C70 3.105(5) 1_455 ?
K3 C71 3.065(5) 1_455 ?
K3 C68 2.952(5) 1_455 ?
K3 C67 2.973(6) 1_455 ?
K3 C69 3.043(6) 1_455 ?
K3 C96 3.416(7) 2_676 ?
K3 C100 3.514(10) 1_556 ?
K2 O2 2.675(4) . ?
K2 O3A 2.696(13) . ?
K2 O3B 2.781(12) . ?
N4 C26 1.378(6) . ?
N4 C25 1.339(5) . ?
O4 C91 1.413(8) . ?
O4 C89 1.428(8) . ?
N1 C21 1.403(6) . ?
N1 C24 1.357(5) . ?
N2 C25 1.345(5) . ?
N2 C31 1.388(6) . ?
N8 C57 1.316(6) . ?
N8 C56 1.474(6) . ?
N7 C58 1.332(6) . ?
N7 C59 1.380(6) . ?
N3 C24 1.312(5) . ?
N3 C23 1.474(5) . ?
O5 C95 1.429(7) . ?
O5 C93 1.419(8) . ?
N6 C54 1.402(6) . ?
N6 C57 1.354(6) . ?
O6 C99 1.406(8) . ?
O6 C97 1.445(8) . ?
N5 C58 1.355(5) . ?
N5 C64 1.370(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.330(6) . ?
C58 C57 1.451(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.324(7) . ?
C2 C1 1.412(7) . ?
C2 C3 1.403(7) . ?
C2 C7 1.508(7) . ?
O2 C83 1.472(8) . ?
O2 C81 1.399(8) . ?
C26 C31 1.425(6) . ?
C26 C27 1.396(6) . ?
C25 C24 1.469(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.502(6) . ?
C31 C30 1.386(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.503(6) . ?
C5 C4 1.410(7) . ?
C5 C1 1.419(7) . ?
C5 C10 1.517(7) . ?
C36 C35 1.411(8) . ?
C36 C37 1.411(8) . ?
C36 C41 1.511(7) . ?
C56 H56 1.0000 . ?
C56 C23 1.566(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(7) . ?
C70 C71 1.406(7) . ?
C70 C69 1.417(8) . ?
C70 C75 1.518(7) . ?
C64 C59 1.415(7) . ?
C64 C63 1.389(7) . ?
C71 C67 1.396(8) . ?
C71 C76 1.514(8) . ?
C4 C3 1.425(7) . ?
C4 C9 1.511(7) . ?
C1 C6 1.497(7) . ?
C3 C8 1.509(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.379(7) . ?
C45 C44 1.404(8) . ?
C45 C46 1.420(8) . ?
C45 C50 1.512(8) . ?
C14 C13 1.404(8) . ?
C14 C15 1.407(7) . ?
C14 C19 1.522(7) . ?
C48 C44 1.421(7) . ?
C48 C47 1.407(8) . ?
C48 C53 1.499(8) . ?
C59 C60 1.401(7) . ?
C23 H23 1.0000 . ?
C44 C49 1.504(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.380(7) . ?
C62 C61 1.389(8) . ?
C38 C34 1.413(7) . ?
C38 C37 1.415(7) . ?
C38 C43 1.496(7) . ?
C47 C46 1.416(8) . ?
C47 C52 1.511(8) . ?
C35 C34 1.399(7) . ?
C35 C40 1.526(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C68 C67 1.413(8) . ?
C68 C69 1.404(8) . ?
C68 C73 1.509(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C67 C72 1.511(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(7) . ?
C69 C74 1.522(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C13 C12 1.405(8) . ?
C13 C18 1.520(8) . ?
C34 C39 1.510(7) . ?
C63 H63 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C15 C11 1.423(7) . ?
C15 C20 1.496(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C37 C42 1.500(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(7) . ?
C29 H29 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C61 H61 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C11 C12 1.388(8) . ?
C11 C16 1.514(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C12 C17 1.500(8) . ?
O1 C77B 1.383(17) . ?
O1 C79B 1.461(16) . ?
C46 C51 1.513(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.483(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C91 1.469(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.492(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C89 1.484(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.482(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.466(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.416(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C77B H77A 0.9900 . ?
C77B H77B 0.9900 . ?
C77B C78B 1.454(18) . ?
C78B H78A 0.9800 . ?
C78B H78B 0.9800 . ?
C78B H78C 0.9800 . ?
C79B H79A 0.9900 . ?
C79B H79B 0.9900 . ?
C79B C80B 1.423(18) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.492(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C80B H80A 0.9800 . ?
C80B H80B 0.9800 . ?
C80B H80C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86A C85A 1.474(14) . ?
C85A H85A 0.9900 . ?
C85A H85B 0.9900 . ?
C85A O3A 1.451(14) . ?
O3A C87A 1.575(15) . ?
C87A H87A 0.9900 . ?
C87A H87B 0.9900 . ?
C87A C88A 1.296(14) . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C86B C85B 1.508(14) . ?
C85B H85C 0.9900 . ?
C85B H85D 0.9900 . ?
C85B O3B 1.392(13) . ?
O3B C87B 1.803(14) . ?
C87B H87C 0.9900 . ?
C87B H87D 0.9900 . ?
C87B C88B 1.362(15) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C78A C77A 1.452(15) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A O1A 1.354(13) . ?
O1A C79A 1.462(13) . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.396(15) . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?

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
N1 Yb1 N2 75.36(13) . . ?
N1 Yb1 C2 79.74(14) . . ?
N1 Yb1 C5 122.17(15) . . ?
N1 Yb1 C4 131.13(15) . . ?
N1 Yb1 C1 90.55(14) . . ?
N1 Yb1 C3 102.16(14) . . ?
N1 Yb1 C14 133.16(14) . . ?
N1 Yb1 C13 106.93(15) . . ?
N1 Yb1 C15 120.25(15) . . ?
N1 Yb1 C11 89.19(15) . . ?
N1 Yb1 C12 81.88(14) . . ?
N2 Yb1 C2 91.61(14) . . ?
N2 Yb1 C5 127.49(14) . . ?
N2 Yb1 C4 97.66(15) . . ?
N2 Yb1 C1 122.84(14) . . ?
N2 Yb1 C3 77.13(14) . . ?
N2 Yb1 C14 118.06(15) . . ?
N2 Yb1 C13 135.84(15) . . ?
N2 Yb1 C15 88.53(15) . . ?
N2 Yb1 C11 85.18(16) . . ?
N2 Yb1 C12 112.00(17) . . ?
C2 Yb1 C3 30.88(15) . . ?
C2 Yb1 C14 138.38(15) . . ?
C5 Yb1 C2 51.73(15) . . ?
C5 Yb1 C3 51.85(15) . . ?
C5 Yb1 C14 86.66(15) . . ?
C5 Yb1 C13 89.62(16) . . ?
C5 Yb1 C15 113.29(16) . . ?
C5 Yb1 C12 119.00(17) . . ?
C4 Yb1 C2 51.79(15) . . ?
C4 Yb1 C5 31.47(16) . . ?
C4 Yb1 C1 52.29(16) . . ?
C4 Yb1 C3 31.59(15) . . ?
C4 Yb1 C14 93.34(16) . . ?
C4 Yb1 C13 110.39(17) . . ?
C4 Yb1 C15 107.59(16) . . ?
C4 Yb1 C11 139.14(17) . . ?
C4 Yb1 C12 141.30(17) . . ?
C1 Yb1 C2 31.28(14) . . ?
C1 Yb1 C5 31.65(15) . . ?
C1 Yb1 C3 51.78(15) . . ?
C1 Yb1 C14 111.77(16) . . ?
C1 Yb1 C13 101.32(16) . . ?
C1 Yb1 C15 142.01(16) . . ?
C1 Yb1 C11 150.85(17) . . ?
C1 Yb1 C12 120.45(18) . . ?
C3 Yb1 C14 124.21(15) . . ?
C13 Yb1 C2 132.52(16) . . ?
C13 Yb1 C3 140.46(16) . . ?
C13 Yb1 C14 30.86(17) . . ?
C13 Yb1 C15 51.30(17) . . ?
C15 Yb1 C2 159.20(16) . . ?
C15 Yb1 C3 130.00(16) . . ?
C15 Yb1 C14 30.93(16) . . ?
C11 Yb1 C2 168.92(15) . . ?
C11 Yb1 C5 137.40(15) . . ?
C11 Yb1 C3 155.64(18) . . ?
C11 Yb1 C14 51.40(15) . . ?
C11 Yb1 C13 51.28(17) . . ?
C11 Yb1 C15 31.55(16) . . ?
C11 Yb1 C12 30.90(18) . . ?
C12 Yb1 C2 145.11(17) . . ?
C12 Yb1 C3 170.79(17) . . ?
C12 Yb1 C14 51.29(15) . . ?
C12 Yb1 C13 31.13(17) . . ?
C12 Yb1 C15 51.59(17) . . ?
N6 Yb2 N5 74.66(13) . . ?
N6 Yb2 C36 80.79(15) . . ?
N6 Yb2 C45 83.12(15) . . ?
N6 Yb2 C48 113.71(15) . . ?
N6 Yb2 C44 84.27(15) . . ?
N6 Yb2 C38 130.27(15) . . ?
N6 Yb2 C47 133.31(15) . . ?
N6 Yb2 C35 96.23(15) . . ?
N6 Yb2 C34 126.93(15) . . ?
N6 Yb2 C37 99.90(15) . . ?
N6 Yb2 C46 111.50(17) . . ?
N5 Yb2 C36 98.16(16) . . ?
N5 Yb2 C45 114.88(17) . . ?
N5 Yb2 C48 83.67(15) . . ?
N5 Yb2 C44 85.57(16) . . ?
N5 Yb2 C38 96.16(15) . . ?
N5 Yb2 C47 111.28(16) . . ?
N5 Yb2 C35 128.67(15) . . ?
N5 Yb2 C34 126.96(15) . . ?
N5 Yb2 C37 79.60(15) . . ?
N5 Yb2 C46 133.89(16) . . ?
C36 Yb2 C45 137.61(18) . . ?
C36 Yb2 C48 165.21(16) . . ?
C36 Yb2 C44 163.01(17) . . ?
C36 Yb2 C38 51.68(16) . . ?
C36 Yb2 C47 138.99(17) . . ?
C36 Yb2 C35 31.27(17) . . ?
C36 Yb2 C34 51.29(16) . . ?
C36 Yb2 C46 127.86(18) . . ?
C45 Yb2 C48 51.46(17) . . ?
C45 Yb2 C47 51.61(17) . . ?
C45 Yb2 C34 115.44(18) . . ?
C45 Yb2 C46 31.30(18) . . ?
C48 Yb2 C47 30.96(17) . . ?
C48 Yb2 C34 116.26(16) . . ?
C48 Yb2 C46 51.28(17) . . ?
C44 Yb2 C45 31.06(17) . . ?
C44 Yb2 C48 31.39(16) . . ?
C44 Yb2 C38 144.72(16) . . ?
C44 Yb2 C47 51.68(17) . . ?
C44 Yb2 C34 137.27(16) . . ?
C44 Yb2 C46 51.57(17) . . ?
C38 Yb2 C45 140.68(18) . . ?
C38 Yb2 C48 113.57(16) . . ?
C38 Yb2 C47 95.94(16) . . ?
C38 Yb2 C34 31.17(16) . . ?
C38 Yb2 C46 109.42(18) . . ?
C35 Yb2 C45 113.84(18) . . ?
C35 Yb2 C48 141.84(17) . . ?
C35 Yb2 C44 144.78(18) . . ?
C35 Yb2 C38 51.60(16) . . ?
C35 Yb2 C47 110.89(18) . . ?
C35 Yb2 C34 30.86(16) . . ?
C35 Yb2 C46 96.85(17) . . ?
C34 Yb2 C47 87.81(17) . . ?
C34 Yb2 C46 87.21(17) . . ?
C37 Yb2 C36 31.31(17) . . ?
C37 Yb2 C45 165.40(18) . . ?
C37 Yb2 C48 136.68(17) . . ?
C37 Yb2 C44 162.85(18) . . ?
C37 Yb2 C38 31.35(16) . . ?
C37 Yb2 C47 126.78(17) . . ?
C37 Yb2 C35 51.77(17) . . ?
C37 Yb2 C34 51.52(16) . . ?
C37 Yb2 C46 138.34(17) . . ?
C46 Yb2 C47 31.09(18) . . ?
N4 Ni1 K2 113.95(11) . . ?
N4 Ni1 N3 82.68(15) . . ?
N3 Ni1 K2 107.21(11) . . ?
C33 Ni1 K2 72.94(18) . . ?
C33 Ni1 N4 94.03(19) . . ?
C33 Ni1 N3 176.5(2) . . ?
C32 Ni1 K2 80.46(18) . . ?
C32 Ni1 N4 165.4(2) . . ?
C32 Ni1 N3 95.47(19) . . ?
C32 Ni1 C33 88.0(2) . . ?
N8 Ni2 K1 117.33(11) . . ?
N7 Ni2 K1 128.75(12) . . ?
N7 Ni2 N8 82.11(15) . . ?
C65 Ni2 K1 64.42(17) . . ?
C65 Ni2 N8 92.74(19) . . ?
C65 Ni2 N7 166.8(2) . . ?
C65 Ni2 C66 92.1(2) . . ?
C66 Ni2 K1 64.78(18) . . ?
C66 Ni2 N8 175.2(2) . . ?
C66 Ni2 N7 93.2(2) . . ?
C70 K1 Ni2 126.33(12) . . ?
C70 K1 C71 26.98(14) . . ?
C70 K1 C68 44.67(15) . . ?
C70 K1 C67 44.27(14) . . ?
C71 K1 Ni2 115.24(11) . . ?
C68 K1 Ni2 155.16(13) . . ?
C68 K1 C71 44.36(15) . . ?
C68 K1 C67 27.12(16) . . ?
C67 K1 Ni2 128.08(12) . . ?
C67 K1 C71 26.64(14) . . ?
C69 K1 Ni2 153.50(12) . . ?
C69 K1 C70 27.46(15) . . ?
C69 K1 C71 44.67(15) . . ?
C69 K1 C68 27.18(16) . . ?
C69 K1 C67 44.59(15) . . ?
O1 K1 Ni2 92.6(6) . . ?
O1 K1 C70 115.3(6) . . ?
O1 K1 C71 141.9(6) . . ?
O1 K1 C68 112.2(6) . . ?
O1 K1 C67 139.3(6) . . ?
O1 K1 C69 99.7(6) . . ?
O1A K1 Ni2 84.1(4) . . ?
O1A K1 C70 120.4(4) . . ?
O1A K1 C71 147.4(4) . . ?
O1A K1 C68 120.7(4) . . ?
O1A K1 C67 147.8(4) . . ?
O1A K1 C69 107.2(4) . . ?
O4 K3 C70 137.59(14) 2_676 1_455 ?
O4 K3 C71 161.22(14) 2_676 1_455 ?
O4 K3 C68 119.59(15) 2_676 1_455 ?
O4 K3 C67 143.68(15) 2_676 1_455 ?
O4 K3 C69 117.38(14) 2_676 1_455 ?
O4 K3 C96 110.03(16) 2_676 2_676 ?
O4 K3 C100 69.87(18) 2_676 1_556 ?
O5 K3 O4 84.37(13) 2_676 2_676 ?
O5 K3 C70 133.43(14) 2_676 1_455 ?
O5 K3 C71 107.80(14) 2_676 1_455 ?
O5 K3 C68 104.46(15) 2_676 1_455 ?
O5 K3 C67 91.54(14) 2_676 1_455 ?
O5 K3 C69 131.37(15) 2_676 1_455 ?
O5 K3 C96 43.63(16) 2_676 2_676 ?
O5 K3 C100 137.17(19) 2_676 1_556 ?
O6 K3 O4 99.75(14) 1_556 2_676 ?
O6 K3 O5 115.99(13) 1_556 2_676 ?
O6 K3 C70 81.57(14) 1_556 1_455 ?
O6 K3 C71 87.89(15) 1_556 1_455 ?
O6 K3 C68 125.68(15) 1_556 1_455 ?
O6 K3 C67 114.25(16) 1_556 1_455 ?
O6 K3 C69 103.10(15) 1_556 1_455 ?
O6 K3 C96 76.96(17) 1_556 2_676 ?
O6 K3 C100 41.82(17) 1_556 1_556 ?
C70 K3 C96 111.48(18) 1_455 2_676 ?
C70 K3 C100 85.55(19) 1_455 1_556 ?
C71 K3 C70 26.34(14) 1_455 1_455 ?
C71 K3 C96 88.34(17) 1_455 2_676 ?
C71 K3 C100 106.86(19) 1_455 1_556 ?
C68 K3 C70 44.11(14) 1_455 1_455 ?
C68 K3 C71 44.42(16) 1_455 1_455 ?
C68 K3 C67 27.59(16) 1_455 1_455 ?
C68 K3 C69 27.02(15) 1_455 1_455 ?
C68 K3 C96 116.8(2) 1_455 2_676 ?
C68 K3 C100 117.9(2) 1_455 1_556 ?
C67 K3 C70 43.79(14) 1_455 1_455 ?
C67 K3 C71 26.67(15) 1_455 1_455 ?
C67 K3 C69 44.45(15) 1_455 1_455 ?
C67 K3 C96 90.53(18) 1_455 2_676 ?
C67 K3 C100 129.3(2) 1_455 1_556 ?
C69 K3 C70 26.62(15) 1_455 1_455 ?
C69 K3 C71 43.86(15) 1_455 1_455 ?
C69 K3 C96 131.63(18) 1_455 2_676 ?
C69 K3 C100 91.29(19) 1_455 1_556 ?
C96 K3 C100 114.2(2) 2_676 1_556 ?
O2 K2 Ni1 151.30(11) . . ?
O3A K2 Ni1 99.7(3) . . ?
O3B K2 Ni1 90.5(2) . . ?
C26 N4 Ni1 143.8(3) . . ?
C25 N4 Ni1 108.2(3) . . ?
C25 N4 C26 103.6(4) . . ?
C91 O4 K3 124.3(4) . 2_676 ?
C91 O4 C89 113.1(5) . . ?
C89 O4 K3 122.4(4) . 2_676 ?
C21 N1 Yb1 131.8(3) . . ?
C24 N1 Yb1 112.5(3) . . ?
C24 N1 C21 112.2(4) . . ?
C25 N2 Yb1 108.0(3) . . ?
C25 N2 C31 103.0(4) . . ?
C31 N2 Yb1 147.1(3) . . ?
C57 N8 Ni2 112.4(3) . . ?
C57 N8 C56 118.3(4) . . ?
C56 N8 Ni2 129.1(3) . . ?
C58 N7 Ni2 108.8(3) . . ?
C58 N7 C59 103.8(4) . . ?
C59 N7 Ni2 142.7(3) . . ?
C24 N3 Ni1 111.3(3) . . ?
C24 N3 C23 116.8(4) . . ?
C23 N3 Ni1 131.8(3) . . ?
C95 O5 K3 116.7(4) . 2_676 ?
C93 O5 K3 129.1(4) . 2_676 ?
C93 O5 C95 112.9(5) . . ?
C54 N6 Yb2 132.1(3) . . ?
C57 N6 Yb2 114.5(3) . . ?
C57 N6 C54 112.6(4) . . ?
C99 O6 K3 121.0(4) . 1_554 ?
C99 O6 C97 113.2(5) . . ?
C97 O6 K3 119.7(4) . 1_554 ?
C58 N5 Yb2 109.1(3) . . ?
C58 N5 C64 103.3(4) . . ?
C64 N5 Yb2 147.6(3) . . ?
N1 C21 H21 118.1 . . ?
C22 C21 N1 123.7(4) . . ?
C22 C21 H21 118.1 . . ?
N7 C58 Yb2 162.5(3) . . ?
N7 C58 N5 116.2(4) . . ?
N7 C58 C57 118.8(4) . . ?
N5 C58 Yb2 46.3(2) . . ?
N5 C58 C57 125.0(4) . . ?
C57 C58 Yb2 78.6(3) . . ?
N6 C54 H54 117.9 . . ?
C55 C54 N6 124.2(4) . . ?
C55 C54 H54 117.9 . . ?
C1 C2 Yb1 73.0(3) . . ?
C1 C2 C7 125.7(5) . . ?
C3 C2 Yb1 74.6(3) . . ?
C3 C2 C1 108.6(4) . . ?
C3 C2 C7 125.4(5) . . ?
C7 C2 Yb1 123.4(3) . . ?
C83 O2 K2 121.6(4) . . ?
C81 O2 K2 124.9(4) . . ?
C81 O2 C83 113.4(5) . . ?
N4 C26 C31 108.2(4) . . ?
N4 C26 C27 131.8(4) . . ?
C27 C26 C31 120.0(4) . . ?
N8 C57 Yb2 170.6(3) . . ?
N8 C57 N6 130.5(4) . . ?
N8 C57 C58 113.2(4) . . ?
N6 C57 Yb2 42.4(2) . . ?
N6 C57 C58 116.3(4) . . ?
C58 C57 Yb2 74.3(2) . . ?
N4 C25 Yb1 161.5(3) . . ?
N4 C25 N2 117.0(4) . . ?
N4 C25 C24 117.9(4) . . ?
N2 C25 Yb1 47.0(2) . . ?
N2 C25 C24 125.0(4) . . ?
C24 C25 Yb1 78.9(2) . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 121.9(4) . . ?
C56 C55 H55 119.0 . . ?
N2 C31 C26 108.2(4) . . ?
C30 C31 N2 130.8(4) . . ?
C30 C31 C26 121.0(4) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C4 C5 Yb1 73.9(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C10 127.2(5) . . ?
C1 C5 Yb1 74.0(3) . . ?
C1 C5 C10 123.6(5) . . ?
C10 C5 Yb1 127.4(3) . . ?
C35 C36 Yb2 74.6(3) . . ?
C35 C36 C37 108.2(5) . . ?
C35 C36 C41 126.2(6) . . ?
C37 C36 Yb2 74.3(3) . . ?
C37 C36 C41 125.5(5) . . ?
C41 C36 Yb2 121.4(3) . . ?
N8 C56 C55 111.6(4) . . ?
N8 C56 H56 107.9 . . ?
N8 C56 C23 109.3(4) . . ?
C55 C56 H56 107.9 . . ?
C55 C56 C23 112.1(4) . . ?
C23 C56 H56 107.9 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.3(5) . . ?
C28 C27 H27 120.9 . . ?
K1 C70 K3 130.17(17) . 1_655 ?
C71 C70 K1 77.8(3) . . ?
C71 C70 K3 75.2(3) . 1_655 ?
C71 C70 C69 107.8(5) . . ?
C71 C70 C75 127.4(6) . . ?
C69 C70 K1 75.3(3) . . ?
C69 C70 K3 74.3(3) . 1_655 ?
C69 C70 C75 124.7(5) . . ?
C75 C70 K1 110.1(3) . . ?
C75 C70 K3 119.6(4) . 1_655 ?
N5 C64 C59 108.7(4) . . ?
N5 C64 C63 131.7(5) . . ?
C63 C64 C59 119.6(4) . . ?
K1 C71 K3 130.46(19) . 1_655 ?
C70 C71 K1 75.2(3) . . ?
C70 C71 K3 78.4(3) . 1_655 ?
C70 C71 C76 125.8(5) . . ?
C67 C71 K1 76.6(3) . . ?
C67 C71 K3 73.0(3) . 1_655 ?
C67 C71 C70 108.2(5) . . ?
C67 C71 C76 126.0(5) . . ?
C76 C71 K1 114.1(4) . . ?
C76 C71 K3 115.4(3) . 1_655 ?
C5 C4 Yb1 74.6(3) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C9 127.1(5) . . ?
C3 C4 Yb1 75.8(3) . . ?
C3 C4 C9 124.9(5) . . ?
C9 C4 Yb1 118.8(3) . . ?
C2 C1 Yb1 75.8(3) . . ?
C2 C1 C5 107.7(4) . . ?
C2 C1 C6 126.6(5) . . ?
C5 C1 Yb1 74.3(3) . . ?
C5 C1 C6 125.3(5) . . ?
C6 C1 Yb1 121.9(3) . . ?
C2 C3 Yb1 74.5(3) . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 C8 125.2(5) . . ?
C4 C3 Yb1 72.6(3) . . ?
C4 C3 C8 126.5(5) . . ?
C8 C3 Yb1 124.8(3) . . ?
N1 C24 Yb1 43.7(2) . . ?
N1 C24 C25 116.2(4) . . ?
N3 C24 Yb1 168.3(3) . . ?
N3 C24 N1 130.2(4) . . ?
N3 C24 C25 113.5(4) . . ?
C25 C24 Yb1 73.4(2) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 C31 117.9(5) . . ?
C29 C30 H30 121.0 . . ?
C44 C45 Yb2 74.4(3) . . ?
C44 C45 C46 108.3(5) . . ?
C44 C45 C50 126.1(6) . . ?
C46 C45 Yb2 75.1(3) . . ?
C46 C45 C50 124.9(6) . . ?
C50 C45 Yb2 124.1(4) . . ?
C13 C14 Yb1 74.0(3) . . ?
C13 C14 C15 108.3(4) . . ?
C13 C14 C19 127.3(5) . . ?
C15 C14 Yb1 74.0(3) . . ?
C15 C14 C19 123.3(5) . . ?
C19 C14 Yb1 127.6(3) . . ?
C44 C48 Yb2 73.9(3) . . ?
C44 C48 C53 125.5(5) . . ?
C47 C48 Yb2 74.9(3) . . ?
C47 C48 C44 108.4(5) . . ?
C47 C48 C53 125.8(5) . . ?
C53 C48 Yb2 122.3(4) . . ?
N7 C59 C64 108.0(4) . . ?
N7 C59 C60 131.1(5) . . ?
C60 C59 C64 120.8(4) . . ?
N3 C23 C22 110.5(3) . . ?
N3 C23 C56 108.4(3) . . ?
N3 C23 H23 108.2 . . ?
C22 C23 C56 113.3(4) . . ?
C22 C23 H23 108.2 . . ?
C56 C23 H23 108.2 . . ?
C45 C44 Yb2 74.6(3) . . ?
C45 C44 C48 107.7(5) . . ?
C45 C44 C49 126.1(5) . . ?
C48 C44 Yb2 74.7(3) . . ?
C48 C44 C49 126.1(6) . . ?
C49 C44 Yb2 119.6(4) . . ?
C63 C62 H62 119.7 . . ?
C63 C62 C61 120.6(5) . . ?
C61 C62 H62 119.7 . . ?
C34 C38 Yb2 75.1(3) . . ?
C34 C38 C37 107.7(5) . . ?
C34 C38 C43 126.2(5) . . ?
C37 C38 Yb2 74.1(3) . . ?
C37 C38 C43 125.9(5) . . ?
C43 C38 Yb2 121.1(3) . . ?
C48 C47 Yb2 74.1(3) . . ?
C48 C47 C46 107.8(5) . . ?
C48 C47 C52 125.5(6) . . ?
C46 C47 Yb2 74.4(3) . . ?
C46 C47 C52 126.0(6) . . ?
C52 C47 Yb2 124.9(4) . . ?
C36 C35 Yb2 74.2(3) . . ?
C36 C35 C40 124.9(5) . . ?
C34 C35 Yb2 75.3(3) . . ?
C34 C35 C36 108.0(5) . . ?
C34 C35 C40 126.9(5) . . ?
C40 C35 Yb2 121.0(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
K3 C68 K1 136.8(2) 1_655 . ?
C67 C68 K1 77.5(3) . . ?
C67 C68 K3 77.0(3) . 1_655 ?
C67 C68 C73 124.8(6) . . ?
C69 C68 K1 75.3(3) . . ?
C69 C68 K3 80.1(3) . 1_655 ?
C69 C68 C67 107.8(5) . . ?
C69 C68 C73 127.3(6) . . ?
C73 C68 K1 111.2(4) . . ?
C73 C68 K3 111.9(4) . 1_655 ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
K3 C67 K1 134.5(2) 1_655 . ?
C71 C67 K1 76.8(3) . . ?
C71 C67 K3 80.3(3) . 1_655 ?
C71 C67 C68 108.3(5) . . ?
C71 C67 C72 124.4(6) . . ?
C68 C67 K1 75.4(3) . . ?
C68 C67 K3 75.4(3) . 1_655 ?
C68 C67 C72 127.3(6) . . ?
C72 C67 K1 115.0(4) . . ?
C72 C67 K3 110.3(4) . 1_655 ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
K1 C69 K3 133.9(2) . 1_655 ?
C70 C69 K1 77.3(3) . . ?
C70 C69 K3 79.1(3) . 1_655 ?
C70 C69 C74 126.2(6) . . ?
C68 C69 K1 77.5(3) . . ?
C68 C69 K3 72.9(3) . 1_655 ?
C68 C69 C70 107.8(5) . . ?
C68 C69 C74 125.9(6) . . ?
C74 C69 K1 108.4(4) . . ?
C74 C69 K3 117.6(4) . 1_655 ?
Ni1 C33 H33A 109.5 . . ?
Ni1 C33 H33B 109.5 . . ?
Ni1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C14 C13 Yb1 75.1(3) . . ?
C14 C13 C12 108.0(5) . . ?
C14 C13 C18 126.0(5) . . ?
C12 C13 Yb1 73.4(3) . . ?
C12 C13 C18 125.4(6) . . ?
C18 C13 Yb1 124.6(4) . . ?
C38 C34 Yb2 73.7(3) . . ?
C38 C34 C39 125.1(5) . . ?
C35 C34 Yb2 73.8(3) . . ?
C35 C34 C38 108.4(5) . . ?
C35 C34 C39 125.4(5) . . ?
C39 C34 Yb2 128.1(4) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 C64 119.3(5) . . ?
C62 C63 H63 120.4 . . ?
Ni2 C65 H65A 109.5 . . ?
Ni2 C65 H65B 109.5 . . ?
Ni2 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C14 C15 Yb1 75.0(3) . . ?
C14 C15 C11 107.1(5) . . ?
C14 C15 C20 126.5(5) . . ?
C11 C15 Yb1 73.1(3) . . ?
C11 C15 C20 126.0(5) . . ?
C20 C15 Yb1 123.2(4) . . ?
Ni2 C66 H66A 109.5 . . ?
Ni2 C66 H66B 109.5 . . ?
Ni2 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C36 C37 Yb2 74.4(3) . . ?
C36 C37 C38 107.7(5) . . ?
C36 C37 C42 126.1(5) . . ?
C38 C37 Yb2 74.6(3) . . ?
C38 C37 C42 125.7(5) . . ?
C42 C37 Yb2 123.0(4) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 C59 117.7(5) . . ?
C61 C60 H60 121.2 . . ?
C30 C29 C28 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C62 C61 H61 119.0 . . ?
C60 C61 C62 122.0(5) . . ?
C60 C61 H61 119.0 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C15 C11 Yb1 75.3(3) . . ?
C15 C11 C16 126.5(6) . . ?
C12 C11 Yb1 74.6(3) . . ?
C12 C11 C15 108.3(5) . . ?
C12 C11 C16 125.2(6) . . ?
C16 C11 Yb1 116.9(3) . . ?
Ni1 C32 H32A 109.5 . . ?
Ni1 C32 H32B 109.5 . . ?
Ni1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C13 C12 Yb1 75.4(3) . . ?
C13 C12 C17 125.4(6) . . ?
C11 C12 Yb1 74.5(3) . . ?
C11 C12 C13 108.4(5) . . ?
C11 C12 C17 125.9(6) . . ?
C17 C12 Yb1 121.8(4) . . ?
C77B O1 K1 121.5(16) . . ?
C77B O1 C79B 113.4(14) . . ?
C79B O1 K1 114.6(11) . . ?
C45 C46 Yb2 73.6(3) . . ?
C45 C46 C51 123.0(6) . . ?
C47 C46 Yb2 74.5(3) . . ?
C47 C46 C45 107.8(5) . . ?
C47 C46 C51 128.5(6) . . ?
C51 C46 Yb2 124.9(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C99 H99A 109.9 . . ?
O6 C99 H99B 109.9 . . ?
O6 C99 C100 108.8(6) . . ?
H99A C99 H99B 108.3 . . ?
C100 C99 H99A 109.9 . . ?
C100 C99 H99B 109.9 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 C95 H95A 109.7 . . ?
O5 C95 H95B 109.7 . . ?
O5 C95 C96 109.6(6) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
O4 C91 C92 111.6(6) . . ?
O4 C91 H91A 109.3 . . ?
O4 C91 H91B 109.3 . . ?
C92 C91 H91A 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 108.0 . . ?
O4 C89 C90 109.9(6) . . ?
O4 C89 H89A 109.7 . . ?
O4 C89 H89B 109.7 . . ?
C90 C89 H89A 109.7 . . ?
C90 C89 H89B 109.7 . . ?
H89A C89 H89B 108.2 . . ?
O5 C93 H93A 109.6 . . ?
O5 C93 H93B 109.6 . . ?
O5 C93 C94 110.4(6) . . ?
H93A C93 H93B 108.1 . . ?
C94 C93 H93A 109.6 . . ?
C94 C93 H93B 109.6 . . ?
K3 C96 H96A 63.3 2_676 . ?
K3 C96 H96B 60.6 2_676 . ?
K3 C96 H96C 160.7 2_676 . ?
C95 C96 K3 89.7(4) . 2_676 ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O6 C97 H97A 108.6 . . ?
O6 C97 H97B 108.6 . . ?
O6 C97 C98 114.7(7) . . ?
H97A C97 H97B 107.6 . . ?
C98 C97 H97A 108.6 . . ?
C98 C97 H97B 108.6 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O2 C83 H83A 109.8 . . ?
O2 C83 H83B 109.8 . . ?
H83A C83 H83B 108.2 . . ?
C84 C83 O2 109.6(6) . . ?
C84 C83 H83A 109.8 . . ?
C84 C83 H83B 109.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
K3 C100 H10D 62.2 1_554 . ?
K3 C100 H10E 164.6 1_554 . ?
K3 C100 H10F 64.8 1_554 . ?
C99 C100 K3 85.8(5) . 1_554 ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O1 C77B H77A 109.5 . . ?
O1 C77B H77B 109.5 . . ?
O1 C77B C78B 110.8(18) . . ?
H77A C77B H77B 108.1 . . ?
C78B C77B H77A 109.5 . . ?
C78B C77B H77B 109.5 . . ?
C77B C78B H78A 109.5 . . ?
C77B C78B H78B 109.5 . . ?
C77B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
O1 C79B H79A 110.3 . . ?
O1 C79B H79B 110.3 . . ?
H79A C79B H79B 108.5 . . ?
C80B C79B O1 107.2(17) . . ?
C80B C79B H79A 110.3 . . ?
C80B C79B H79B 110.3 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
O2 C81 C82 111.6(6) . . ?
O2 C81 H81A 109.3 . . ?
O2 C81 H81B 109.3 . . ?
C82 C81 H81A 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 108.0 . . ?
C79B C80B H80A 109.5 . . ?
C79B C80B H80B 109.5 . . ?
C79B C80B H80C 109.5 . . ?
H80A C80B H80B 109.5 . . ?
H80A C80B H80C 109.5 . . ?
H80B C80B H80C 109.5 . . ?
H86A C86A H86B 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C85A C86A H86A 109.5 . . ?
C85A C86A H86B 109.5 . . ?
C85A C86A H86C 109.5 . . ?
C86A C85A H85A 109.2 . . ?
C86A C85A H85B 109.2 . . ?
H85A C85A H85B 107.9 . . ?
O3A C85A C86A 112.3(13) . . ?
O3A C85A H85A 109.2 . . ?
O3A C85A H85B 109.2 . . ?
C85A O3A K2 119.5(10) . . ?
C85A O3A C87A 104.3(11) . . ?
C87A O3A K2 128.7(8) . . ?
O3A C87A H87A 113.2 . . ?
O3A C87A H87B 113.2 . . ?
H87A C87A H87B 110.6 . . ?
C88A C87A O3A 92.5(13) . . ?
C88A C87A H87A 113.2 . . ?
C88A C87A H87B 113.2 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88B 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
H86D C86B H86E 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
C86B C85B H85C 109.3 . . ?
C86B C85B H85D 109.3 . . ?
H85C C85B H85D 108.0 . . ?
O3B C85B C86B 111.6(12) . . ?
O3B C85B H85C 109.3 . . ?
O3B C85B H85D 109.3 . . ?
C85B O3B K2 132.1(9) . . ?
C85B O3B C87B 100.2(9) . . ?
C87B O3B K2 124.1(7) . . ?
O3B C87B H87C 116.6 . . ?
O3B C87B H87D 116.6 . . ?
H87C C87B H87D 113.6 . . ?
C88B C87B O3B 70.3(10) . . ?
C88B C87B H87C 116.6 . . ?
C88B C87B H87D 116.6 . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88E 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
C78A C77A H77C 108.3 . . ?
C78A C77A H77D 108.3 . . ?
H77C C77A H77D 107.4 . . ?
O1A C77A C78A 115.8(11) . . ?
O1A C77A H77C 108.3 . . ?
O1A C77A H77D 108.3 . . ?
C77A O1A K1 130.6(9) . . ?
C77A O1A C79A 113.4(10) . . ?
C79A O1A K1 115.0(8) . . ?
O1A C79A H79C 108.9 . . ?
O1A C79A H79D 108.9 . . ?
H79C C79A H79D 107.7 . . ?
C80A C79A O1A 113.6(14) . . ?
C80A C79A H79C 108.9 . . ?
C80A C79A H79D 108.9 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?

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
Yb1 N1 C21 C22 167.0(3) . . . . ?
Yb1 N1 C24 N3 -166.3(4) . . . . ?
Yb1 N1 C24 C25 12.5(5) . . . . ?
Yb1 N2 C25 N4 168.5(3) . . . . ?
Yb1 N2 C25 C24 -12.7(5) . . . . ?
Yb1 N2 C31 C26 -159.9(4) . . . . ?
Yb1 N2 C31 C30 18.5(10) . . . . ?
Yb1 C2 C1 C5 68.1(3) . . . . ?
Yb1 C2 C1 C6 -119.4(5) . . . . ?
Yb1 C2 C3 C4 -65.5(3) . . . . ?
Yb1 C2 C3 C8 122.0(5) . . . . ?
Yb1 C25 C24 N1 -9.0(3) . . . . ?
Yb1 C25 C24 N3 170.0(4) . . . . ?
Yb1 C5 C4 C3 69.1(3) . . . . ?
Yb1 C5 C4 C9 -114.7(5) . . . . ?
Yb1 C5 C1 C2 -69.0(3) . . . . ?
Yb1 C5 C1 C6 118.3(5) . . . . ?
Yb1 C4 C3 C2 66.8(3) . . . . ?
Yb1 C4 C3 C8 -120.9(5) . . . . ?
Yb1 C14 C13 C12 66.7(4) . . . . ?
Yb1 C14 C13 C18 -122.2(5) . . . . ?
Yb1 C14 C15 C11 -66.7(3) . . . . ?
Yb1 C14 C15 C20 120.5(5) . . . . ?
Yb1 C13 C12 C11 67.8(4) . . . . ?
Yb1 C13 C12 C17 -118.9(5) . . . . ?
Yb1 C15 C11 C12 -68.0(4) . . . . ?
Yb1 C15 C11 C16 112.9(5) . . . . ?
Yb1 C11 C12 C13 -68.4(4) . . . . ?
Yb1 C11 C12 C17 118.3(5) . . . . ?
Yb2 N6 C54 C55 171.4(4) . . . . ?
Yb2 N6 C57 N8 -171.5(4) . . . . ?
Yb2 N6 C57 C58 8.2(5) . . . . ?
Yb2 N5 C58 N7 -179.6(3) . . . . ?
Yb2 N5 C58 C57 -0.5(5) . . . . ?
Yb2 N5 C64 C59 178.6(4) . . . . ?
Yb2 N5 C64 C63 -0.6(10) . . . . ?
Yb2 C58 C57 N8 174.0(3) . . . . ?
Yb2 C58 C57 N6 -5.7(3) . . . . ?
Yb2 C36 C35 C34 -68.3(4) . . . . ?
Yb2 C36 C35 C40 117.1(5) . . . . ?
Yb2 C36 C37 C38 67.7(3) . . . . ?
Yb2 C36 C37 C42 -119.8(5) . . . . ?
Yb2 C45 C44 C48 -67.9(3) . . . . ?
Yb2 C45 C44 C49 115.6(5) . . . . ?
Yb2 C45 C46 C47 67.2(4) . . . . ?
Yb2 C45 C46 C51 -121.4(5) . . . . ?
Yb2 C48 C44 C45 67.8(3) . . . . ?
Yb2 C48 C44 C49 -115.7(5) . . . . ?
Yb2 C48 C47 C46 -67.4(4) . . . . ?
Yb2 C48 C47 C52 121.8(5) . . . . ?
Yb2 C38 C34 C35 66.2(4) . . . . ?
Yb2 C38 C34 C39 -125.4(5) . . . . ?
Yb2 C38 C37 C36 -67.6(3) . . . . ?
Yb2 C38 C37 C42 119.9(5) . . . . ?
Yb2 C47 C46 C45 -66.6(4) . . . . ?
Yb2 C47 C46 C51 122.5(6) . . . . ?
Yb2 C35 C34 C38 -66.1(4) . . . . ?
Yb2 C35 C34 C39 125.6(5) . . . . ?
Ni1 N4 C26 C31 150.7(4) . . . . ?
Ni1 N4 C26 C27 -30.9(9) . . . . ?
Ni1 N4 C25 Yb1 -134.7(9) . . . . ?
Ni1 N4 C25 N2 -162.1(3) . . . . ?
Ni1 N4 C25 C24 19.0(5) . . . . ?
Ni1 N3 C24 Yb1 108.2(15) . . . . ?
Ni1 N3 C24 N1 162.1(4) . . . . ?
Ni1 N3 C24 C25 -16.6(5) . . . . ?
Ni1 N3 C23 C22 -149.9(3) . . . . ?
Ni1 N3 C23 C56 85.4(4) . . . . ?
Ni2 N8 C57 N6 169.4(4) . . . . ?
Ni2 N8 C57 C58 -10.3(5) . . . . ?
Ni2 N8 C56 C55 -164.9(3) . . . . ?
Ni2 N8 C56 C23 70.5(4) . . . . ?
Ni2 N7 C58 Yb2 -162.2(9) . . . . ?
Ni2 N7 C58 N5 -161.2(3) . . . . ?
Ni2 N7 C58 C57 19.7(5) . . . . ?
Ni2 N7 C59 C64 149.9(4) . . . . ?
Ni2 N7 C59 C60 -32.4(9) . . . . ?
K1 C70 C71 K3 -137.67(14) . . . 1_655 ?
K1 C70 C71 C67 -70.1(4) . . . . ?
K1 C70 C71 C76 109.3(5) . . . . ?
K1 C70 C69 K3 140.09(15) . . . 1_655 ?
K1 C70 C69 C68 72.2(4) . . . . ?
K1 C70 C69 C74 -103.6(6) . . . . ?
K1 C71 C67 K3 -140.43(15) . . . 1_655 ?
K1 C71 C67 C68 -69.5(4) . . . . ?
K1 C71 C67 C72 111.5(5) . . . . ?
K1 C68 C67 K3 144.83(15) . . . 1_655 ?
K1 C68 C67 C71 70.4(4) . . . . ?
K1 C68 C67 C72 -110.5(6) . . . . ?
K1 C68 C69 K3 -144.20(16) . . . 1_655 ?
K1 C68 C69 C70 -72.1(4) . . . . ?
K1 C68 C69 C74 103.8(6) . . . . ?
K1 O1 C77B C78B 51(3) . . . . ?
K1 O1 C79B C80B -72(2) . . . . ?
K1 O1A C79A C80A -82.4(16) . . . . ?
K3 O4 C91 C92 -7.2(9) 2_676 . . . ?
K3 O4 C89 C90 2.3(9) 2_676 . . . ?
K3 O5 C95 C96 6.1(7) 2_676 . . . ?
K3 O5 C93 C94 -21.7(9) 2_676 . . . ?
K3 O6 C99 C100 18.7(8) 1_554 . . . ?
K3 O6 C97 C98 -133.1(6) 1_554 . . . ?
K3 C70 C71 K1 137.67(14) 1_655 . . . ?
K3 C70 C71 C67 67.6(4) 1_655 . . . ?
K3 C70 C71 C76 -113.1(5) 1_655 . . . ?
K3 C70 C69 K1 -140.09(15) 1_655 . . . ?
K3 C70 C69 C68 -67.9(4) 1_655 . . . ?
K3 C70 C69 C74 116.3(6) 1_655 . . . ?
K3 C71 C67 K1 140.43(15) 1_655 . . . ?
K3 C71 C67 C68 71.0(4) 1_655 . . . ?
K3 C71 C67 C72 -108.1(5) 1_655 . . . ?
K3 C68 C67 K1 -144.83(15) 1_655 . . . ?
K3 C68 C67 C71 -74.4(4) 1_655 . . . ?
K3 C68 C67 C72 104.6(6) 1_655 . . . ?
K3 C68 C69 K1 144.20(16) 1_655 . . . ?
K3 C68 C69 C70 72.1(4) 1_655 . . . ?
K3 C68 C69 C74 -112.0(6) 1_655 . . . ?
K2 O2 C83 C84 10.1(9) . . . . ?
K2 O2 C81 C82 2.3(12) . . . . ?
K2 O3A C87A C88A -32.4(19) . . . . ?
K2 O3B C87B C88B -64.0(14) . . . . ?
N4 C26 C31 N2 0.0(5) . . . . ?
N4 C26 C31 C30 -178.6(4) . . . . ?
N4 C26 C27 C28 -179.8(5) . . . . ?
N4 C25 C24 Yb1 -171.8(4) . . . . ?
N4 C25 C24 N1 179.3(4) . . . . ?
N4 C25 C24 N3 -1.8(6) . . . . ?
N1 C21 C22 C23 4.0(7) . . . . ?
N2 C25 C24 Yb1 9.4(4) . . . . ?
N2 C25 C24 N1 0.5(6) . . . . ?
N2 C25 C24 N3 179.4(4) . . . . ?
N2 C31 C30 C29 -180.0(5) . . . . ?
N8 C56 C23 N3 -162.3(3) . . . . ?
N8 C56 C23 C22 74.6(5) . . . . ?
N7 C58 C57 Yb2 179.4(4) . . . . ?
N7 C58 C57 N8 -6.6(6) . . . . ?
N7 C58 C57 N6 173.7(4) . . . . ?
N7 C59 C60 C61 -179.6(5) . . . . ?
O5 C95 C96 K3 -4.6(5) . . . 2_676 ?
N6 C54 C55 C56 2.6(7) . . . . ?
O6 C99 C100 K3 -12.7(5) . . . 1_554 ?
N5 C58 C57 Yb2 0.3(4) . . . . ?
N5 C58 C57 N8 174.3(4) . . . . ?
N5 C58 C57 N6 -5.4(6) . . . . ?
N5 C64 C59 N7 0.8(5) . . . . ?
N5 C64 C59 C60 -177.2(5) . . . . ?
N5 C64 C63 C62 178.5(5) . . . . ?
C21 N1 C24 Yb1 161.5(5) . . . . ?
C21 N1 C24 N3 -4.8(7) . . . . ?
C21 N1 C24 C25 174.0(4) . . . . ?
C21 C22 C23 N3 -21.9(6) . . . . ?
C21 C22 C23 C56 100.0(5) . . . . ?
C58 N7 C59 C64 -0.8(5) . . . . ?
C58 N7 C59 C60 176.8(5) . . . . ?
C58 N5 C64 C59 -0.4(5) . . . . ?
C58 N5 C64 C63 -179.6(5) . . . . ?
C54 N6 C57 Yb2 171.0(5) . . . . ?
C54 N6 C57 N8 -0.5(7) . . . . ?
C54 N6 C57 C58 179.2(4) . . . . ?
C54 C55 C56 N8 -8.6(6) . . . . ?
C54 C55 C56 C23 114.5(5) . . . . ?
C26 N4 C25 Yb1 27.6(11) . . . . ?
C26 N4 C25 N2 0.3(5) . . . . ?
C26 N4 C25 C24 -178.6(4) . . . . ?
C26 C31 C30 C29 -1.7(8) . . . . ?
C26 C27 C28 C29 -0.7(9) . . . . ?
C57 N8 C56 C55 10.0(5) . . . . ?
C57 N8 C56 C23 -114.7(4) . . . . ?
C57 N6 C54 C55 2.5(6) . . . . ?
C25 N4 C26 C31 -0.2(5) . . . . ?
C25 N4 C26 C27 178.3(5) . . . . ?
C25 N2 C31 C26 0.1(5) . . . . ?
C25 N2 C31 C30 178.5(5) . . . . ?
C55 C56 C23 N3 73.3(5) . . . . ?
C55 C56 C23 C22 -49.8(5) . . . . ?
C31 N2 C25 Yb1 -168.7(4) . . . . ?
C31 N2 C25 N4 -0.2(5) . . . . ?
C31 N2 C25 C24 178.5(4) . . . . ?
C31 C26 C27 C28 -1.5(8) . . . . ?
C31 C30 C29 C28 -0.5(9) . . . . ?
C5 C4 C3 Yb1 -68.3(3) . . . . ?
C5 C4 C3 C2 -1.5(5) . . . . ?
C5 C4 C3 C8 170.8(5) . . . . ?
C36 C35 C34 Yb2 67.5(4) . . . . ?
C36 C35 C34 C38 1.4(6) . . . . ?
C36 C35 C34 C39 -166.9(5) . . . . ?
C56 N8 C57 N6 -6.3(7) . . . . ?
C56 N8 C57 C58 174.0(4) . . . . ?
C27 C26 C31 N2 -178.6(4) . . . . ?
C27 C26 C31 C30 2.8(8) . . . . ?
C27 C28 C29 C30 1.8(10) . . . . ?
C70 C71 C67 K1 69.2(4) . . . . ?
C70 C71 C67 K3 -71.2(4) . . . 1_655 ?
C70 C71 C67 C68 -0.3(6) . . . . ?
C70 C71 C67 C72 -179.3(5) . . . . ?
C64 N5 C58 Yb2 179.4(4) . . . . ?
C64 N5 C58 N7 -0.1(5) . . . . ?
C64 N5 C58 C57 179.0(4) . . . . ?
C64 C59 C60 C61 -2.2(8) . . . . ?
C71 C70 C69 K1 -71.7(4) . . . . ?
C71 C70 C69 K3 68.4(4) . . . 1_655 ?
C71 C70 C69 C68 0.5(6) . . . . ?
C71 C70 C69 C74 -175.3(5) . . . . ?
C4 C5 C1 Yb1 66.7(3) . . . . ?
C4 C5 C1 C2 -2.4(5) . . . . ?
C4 C5 C1 C6 -175.0(5) . . . . ?
C1 C2 C3 Yb1 65.6(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C8 -172.4(5) . . . . ?
C1 C5 C4 Yb1 -66.7(3) . . . . ?
C1 C5 C4 C3 2.4(5) . . . . ?
C1 C5 C4 C9 178.6(5) . . . . ?
C3 C2 C1 Yb1 -66.6(3) . . . . ?
C3 C2 C1 C5 1.4(5) . . . . ?
C3 C2 C1 C6 174.0(5) . . . . ?
C24 N1 C21 C22 10.2(6) . . . . ?
C24 N3 C23 C22 26.0(5) . . . . ?
C24 N3 C23 C56 -98.7(4) . . . . ?
C14 C13 C12 Yb1 -67.8(4) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
C14 C13 C12 C17 173.3(5) . . . . ?
C14 C15 C11 Yb1 68.0(3) . . . . ?
C14 C15 C11 C12 0.0(6) . . . . ?
C14 C15 C11 C16 -179.2(5) . . . . ?
C48 C47 C46 Yb2 67.1(4) . . . . ?
C48 C47 C46 C45 0.5(6) . . . . ?
C48 C47 C46 C51 -170.3(5) . . . . ?
C59 N7 C58 Yb2 -0.4(12) . . . . ?
C59 N7 C58 N5 0.6(5) . . . . ?
C59 N7 C58 C57 -178.5(4) . . . . ?
C59 C64 C63 C62 -0.5(7) . . . . ?
C59 C60 C61 C62 0.7(9) . . . . ?
C23 N3 C24 Yb1 -68.5(16) . . . . ?
C23 N3 C24 N1 -14.6(7) . . . . ?
C23 N3 C24 C25 166.7(4) . . . . ?
C44 C45 C46 Yb2 -67.6(4) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C44 C45 C46 C51 171.1(5) . . . . ?
C44 C48 C47 Yb2 66.9(3) . . . . ?
C44 C48 C47 C46 -0.4(6) . . . . ?
C44 C48 C47 C52 -171.2(5) . . . . ?
C47 C48 C44 Yb2 -67.6(4) . . . . ?
C47 C48 C44 C45 0.2(6) . . . . ?
C47 C48 C44 C49 176.6(5) . . . . ?
C35 C36 C37 Yb2 -67.5(4) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C35 C36 C37 C42 172.7(5) . . . . ?
C10 C5 C4 Yb1 125.1(5) . . . . ?
C10 C5 C4 C3 -165.7(5) . . . . ?
C10 C5 C4 C9 10.5(8) . . . . ?
C10 C5 C1 Yb1 -124.6(5) . . . . ?
C10 C5 C1 C2 166.3(4) . . . . ?
C10 C5 C1 C6 -6.4(8) . . . . ?
C7 C2 C1 Yb1 119.3(5) . . . . ?
C7 C2 C1 C5 -172.6(4) . . . . ?
C7 C2 C1 C6 -0.1(8) . . . . ?
C7 C2 C3 Yb1 -120.4(5) . . . . ?
C7 C2 C3 C4 174.1(4) . . . . ?
C7 C2 C3 C8 1.7(8) . . . . ?
C67 C68 C69 K1 71.4(4) . . . . ?
C67 C68 C69 K3 -72.8(4) . . . 1_655 ?
C67 C68 C69 C70 -0.7(6) . . . . ?
C67 C68 C69 C74 175.2(5) . . . . ?
C69 C70 C71 K1 70.0(4) . . . . ?
C69 C70 C71 K3 -67.7(4) . . . 1_655 ?
C69 C70 C71 C67 -0.1(6) . . . . ?
C69 C70 C71 C76 179.2(5) . . . . ?
C69 C68 C67 K1 -69.9(4) . . . . ?
C69 C68 C67 K3 75.0(4) . . . 1_655 ?
C69 C68 C67 C71 0.6(6) . . . . ?
C69 C68 C67 C72 179.6(5) . . . . ?
C13 C14 C15 Yb1 66.7(4) . . . . ?
C13 C14 C15 C11 0.0(6) . . . . ?
C13 C14 C15 C20 -172.8(5) . . . . ?
C34 C38 C37 Yb2 68.2(3) . . . . ?
C34 C38 C37 C36 0.6(6) . . . . ?
C34 C38 C37 C42 -171.9(5) . . . . ?
C63 C64 C59 N7 -179.9(4) . . . . ?
C63 C64 C59 C60 2.1(7) . . . . ?
C63 C62 C61 C60 0.8(9) . . . . ?
C15 C14 C13 Yb1 -66.7(3) . . . . ?
C15 C14 C13 C12 0.0(6) . . . . ?
C15 C14 C13 C18 171.1(5) . . . . ?
C15 C11 C12 Yb1 68.4(4) . . . . ?
C15 C11 C12 C13 0.0(6) . . . . ?
C15 C11 C12 C17 -173.3(5) . . . . ?
C37 C36 C35 Yb2 67.3(4) . . . . ?
C37 C36 C35 C34 -1.0(6) . . . . ?
C37 C36 C35 C40 -175.6(5) . . . . ?
C37 C38 C34 Yb2 -67.5(3) . . . . ?
C37 C38 C34 C35 -1.3(6) . . . . ?
C37 C38 C34 C39 167.1(5) . . . . ?
C9 C4 C3 Yb1 115.4(5) . . . . ?
C9 C4 C3 C2 -177.8(5) . . . . ?
C9 C4 C3 C8 -5.5(8) . . . . ?
C61 C62 C63 C64 -0.9(8) . . . . ?
C41 C36 C35 Yb2 -117.9(5) . . . . ?
C41 C36 C35 C34 173.8(5) . . . . ?
C41 C36 C35 C40 -0.8(9) . . . . ?
C41 C36 C37 Yb2 117.7(5) . . . . ?
C41 C36 C37 C38 -174.6(5) . . . . ?
C41 C36 C37 C42 -2.1(8) . . . . ?
C75 C70 C71 K1 -106.2(6) . . . . ?
C75 C70 C71 K3 116.2(5) . . . 1_655 ?
C75 C70 C71 C67 -176.3(5) . . . . ?
C75 C70 C71 C76 3.1(9) . . . . ?
C75 C70 C69 K1 104.5(5) . . . . ?
C75 C70 C69 K3 -115.4(5) . . . 1_655 ?
C75 C70 C69 C68 176.8(5) . . . . ?
C75 C70 C69 C74 0.9(9) . . . . ?
C46 C45 C44 Yb2 68.0(4) . . . . ?
C46 C45 C44 C48 0.1(6) . . . . ?
C46 C45 C44 C49 -176.3(5) . . . . ?
C16 C11 C12 Yb1 -112.4(5) . . . . ?
C16 C11 C12 C13 179.2(5) . . . . ?
C16 C11 C12 C17 5.9(9) . . . . ?
C43 C38 C34 Yb2 117.9(5) . . . . ?
C43 C38 C34 C35 -175.9(5) . . . . ?
C43 C38 C34 C39 -7.6(8) . . . . ?
C43 C38 C37 Yb2 -117.1(5) . . . . ?
C43 C38 C37 C36 175.3(5) . . . . ?
C43 C38 C37 C42 2.8(8) . . . . ?
C53 C48 C44 Yb2 118.6(5) . . . . ?
C53 C48 C44 C45 -173.6(5) . . . . ?
C53 C48 C44 C49 2.8(8) . . . . ?
C53 C48 C47 Yb2 -119.3(5) . . . . ?
C53 C48 C47 C46 173.4(5) . . . . ?
C53 C48 C47 C52 2.6(9) . . . . ?
C52 C47 C46 Yb2 -122.1(5) . . . . ?
C52 C47 C46 C45 171.2(5) . . . . ?
C52 C47 C46 C51 0.4(9) . . . . ?
C18 C13 C12 Yb1 121.0(5) . . . . ?
C18 C13 C12 C11 -171.2(5) . . . . ?
C18 C13 C12 C17 2.1(9) . . . . ?
C20 C15 C11 Yb1 -119.2(5) . . . . ?
C20 C15 C11 C12 172.9(5) . . . . ?
C20 C15 C11 C16 -6.3(9) . . . . ?
C19 C14 C13 Yb1 125.4(5) . . . . ?
C19 C14 C13 C12 -167.9(5) . . . . ?
C19 C14 C13 C18 3.2(9) . . . . ?
C19 C14 C15 Yb1 -124.8(5) . . . . ?
C19 C14 C15 C11 168.5(5) . . . . ?
C19 C14 C15 C20 -4.3(8) . . . . ?
C50 C45 C44 Yb2 -121.2(5) . . . . ?
C50 C45 C44 C48 170.9(5) . . . . ?
C50 C45 C44 C49 -5.5(8) . . . . ?
C50 C45 C46 Yb2 121.5(5) . . . . ?
C50 C45 C46 C47 -171.3(5) . . . . ?
C50 C45 C46 C51 0.1(8) . . . . ?
C99 O6 C97 C98 74.1(9) . . . . ?
C40 C35 C34 Yb2 -118.0(6) . . . . ?
C40 C35 C34 C38 175.8(5) . . . . ?
C40 C35 C34 C39 7.5(9) . . . . ?
C76 C71 C67 K1 -110.2(5) . . . . ?
C76 C71 C67 K3 109.4(5) . . . 1_655 ?
C76 C71 C67 C68 -179.6(5) . . . . ?
C76 C71 C67 C72 1.3(9) . . . . ?
C95 O5 C93 C94 171.5(6) . . . . ?
C91 O4 C89 C90 178.2(7) . . . . ?
C89 O4 C91 C92 177.0(7) . . . . ?
C93 O5 C95 C96 174.7(6) . . . . ?
C97 O6 C99 C100 171.1(7) . . . . ?
C73 C68 C67 K1 107.3(6) . . . . ?
C73 C68 C67 K3 -107.8(6) . . . 1_655 ?
C73 C68 C67 C71 177.8(5) . . . . ?
C73 C68 C67 C72 -3.2(9) . . . . ?
C73 C68 C69 K1 -105.7(6) . . . . ?
C73 C68 C69 K3 110.1(6) . . . 1_655 ?
C73 C68 C69 C70 -177.8(6) . . . . ?
C73 C68 C69 C74 -1.9(10) . . . . ?
C83 O2 C81 C82 -175.0(8) . . . . ?
C77B O1 C79B C80B 142(3) . . . . ?
C79B O1 C77B C78B -166(2) . . . . ?
C81 O2 C83 C84 -172.4(8) . . . . ?
C86A C85A O3A K2 131.4(14) . . . . ?
C86A C85A O3A C87A -76.3(18) . . . . ?
C85A O3A C87A C88A 178.7(15) . . . . ?
C86B C85B O3B K2 5.3(19) . . . . ?
C86B C85B O3B C87B 163.9(12) . . . . ?
C85B O3B C87B C88B 135.2(14) . . . . ?
C78A C77A O1A K1 7(3) . . . . ?
C78A C77A O1A C79A 174.8(18) . . . . ?
C77A O1A C79A C80A 108(2) . . . . ?

_smtbx_masks_special_details     ?
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 0.000 0.000 0.000 7.3 -0.0 ?
2 -0.065 -0.313 0.184 228.1 14.4 '0.333 OC4H10'
3 0.065 0.313 0.816 228.1 14.8 '0.333 OC4H10'
4 0.378 0.472 0.492 7.3 0.0 ?
5 0.622 0.528 0.508 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
