# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_kj_200_gd_0m
_database_code_depnum_ccdc_archive 'CCDC 1864765'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
# start Validation Reply Form
_vrf_PLAT307_kj_200_gd_0m        
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) Ni1A Check
RESPONSE: The structure is partially disordered over two positions, 
with a free refined ratio of 0.86 to 0.14. Only the metal atoms were 
splitted and refined over two positions, while for all other atoms 
only the main position was used.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C14 H21 N34 Ni4.29, C14 H21 N34 Ni5, Gd0.86 N5 O15, 6(C2 H3 N), 0.14(Gd), 0.71(Ni), 2(O)'
_chemical_formula_sum            'C40 H60 Gd N79 Ni10 O17'
_chemical_formula_weight         2664.02
_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'
Gd Gd -0.1653 3.9035 '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      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                   11.1561(16)
_cell_length_b                   17.898(3)
_cell_length_c                   28.868(4)
_cell_angle_alpha                105.722(4)
_cell_angle_beta                 93.827(4)
_cell_angle_gamma                103.427(4)
_cell_volume                     5344.8(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8037
_cell_measurement_temperature    173.15(2)
_cell_measurement_theta_max      27.012
_cell_measurement_theta_min      2.182
_shelx_estimated_absorpt_T_max   0.760
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2666
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1652
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.740
_diffrn_ambient_temperature      173.15(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10919
_reflns_number_total             20931
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.359
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         20931
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1433
_refine_ls_restrained_S_all      1.062
_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)+(0.0001P)²+282.1843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3313
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N75-C31
 2.6 with sigma of 0.02
 N74-C29
 2.6 with sigma of 0.02
 N80-C41
 2.6 with sigma of 0.02
 N77-C35
 2.6 with sigma of 0.02
 N78-C37
 2.6 with sigma of 0.02
 N79-C39
 2.6 with sigma of 0.02
 N69-O1
 1.25 with sigma of 0.02
3. Rigid bond restraints
 N7, N8, N9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N31, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N30, C5, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N7) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6) \\sim Ueq, Uanis(N70) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ni3) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N74) \\sim Ueq, Uanis(N75) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(N23)
\\sim Ueq, Uanis(N18) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12) \\sim
Ueq, Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C36) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(Gd0A)=Sof(Ni1A)=Sof(Ni2A)=Sof(Ni3A)=Sof(Ni4A)=Sof(Ni5A)=1-FVAR(1)
 Sof(Ni5)=Sof(Ni4)=Sof(Ni1)=Sof(Ni3)=Sof(Ni2)=Sof(Gd1)=FVAR(1)
6.a Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C), C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C29(H29A,
 H29B,H29C), C41(H41A,H41B,H41C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C),
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni5 Ni -0.1208(3) 0.1343(2) 0.91591(14) 0.0292(8) Uani 0.858(3) 1 d . . P A -1
Ni4 Ni 0.1111(3) 0.26734(17) 0.98599(11) 0.0278(7) Uani 0.858(3) 1 d . . P A -1
Ni1 Ni 0.0388(4) 0.0890(2) 0.99621(15) 0.0173(8) Uani 0.858(3) 1 d . . P A -1
Ni3 Ni 0.2718(3) 0.22084(16) 1.06629(9) 0.0244(6) Uani 0.858(3) 1 d . U P A -1
Ni2 Ni 0.2024(3) 0.0414(2) 1.07452(11) 0.0212(7) Uani 0.858(3) 1 d . . P A -1
N22 N -0.0750(18) 0.2485(11) 0.9666(7) 0.050(5) Uani 1 1 d . . . A -1
N23 N -0.132(2) 0.2965(15) 0.9650(9) 0.079(7) Uani 1 1 d . U . A -1
N24 N -0.179(3) 0.347(2) 0.9622(14) 0.138(12) Uani 1 1 d . U . A -1
N4 N -0.1489(12) 0.0789(8) 0.9724(5) 0.021(3) Uani 1 1 d . . . A -1
N5 N -0.2284(16) 0.0994(10) 0.9978(6) 0.038(4) Uani 1 1 d . . . A -1
N6 N -0.2975(18) 0.1207(13) 1.0213(9) 0.067(6) Uani 1 1 d . . . A -1
N25 N -0.1533(15) 0.0140(10) 0.8723(6) 0.042(4) Uani 1 1 d . . . A -1
N26 N -0.2194(17) -0.0082(13) 0.8352(7) 0.054(5) Uani 1 1 d . . . A -1
N27 N -0.283(2) -0.0302(16) 0.7989(9) 0.088(8) Uani 1 1 d . . . A -1
N7 N 0.0673(12) 0.1443(8) 0.9399(6) 0.026(3) Uani 1 1 d . U . A -1
N8 N 0.1348(14) 0.1295(9) 0.9083(6) 0.033(4) Uani 1 1 d . U . A -1
N9 N 0.1923(18) 0.1173(12) 0.8792(7) 0.052(5) Uani 1 1 d . U . A -1
N10 N 0.0700(15) 0.2050(11) 1.0419(7) 0.044(4) Uani 1 1 d . U . A -1
N11 N 0.0143(17) 0.2345(10) 1.0713(7) 0.043(5) Uani 1 1 d . . . A -1
N12 N -0.038(2) 0.2606(14) 1.0997(8) 0.068(6) Uani 1 1 d . . . A -1
N19 N 0.2849(16) 0.2666(10) 1.0070(7) 0.047(5) Uani 1 1 d . . . A -1
N20 N 0.378(2) 0.2958(13) 0.9915(7) 0.068(6) Uani 1 1 d . . . A -1
N21 N 0.468(3) 0.3237(18) 0.9781(10) 0.107(10) Uani 1 1 d . . . A -1
N1 N -0.0060(11) -0.0291(8) 0.9505(5) 0.019(3) Uani 1 1 d . U . A -1
N2 N 0.0516(13) -0.0521(8) 0.9168(6) 0.026(3) Uani 1 1 d . . . A -1
N3 N 0.1020(17) -0.0724(12) 0.8854(7) 0.054(5) Uani 1 1 d . . . A -1
N13 N 0.2249(14) 0.0985(8) 1.0180(5) 0.026(3) Uani 1 1 d . . . A -1
N14 N 0.3026(13) 0.0861(9) 0.9903(5) 0.029(3) Uani 1 1 d . . . A -1
N15 N 0.3721(18) 0.0756(13) 0.9652(7) 0.058(5) Uani 1 1 d . . . A -1
N16 N 0.2259(19) 0.1602(11) 1.1142(6) 0.053(5) Uani 1 1 d . . . A -1
N17 N 0.2276(19) 0.1852(13) 1.1572(8) 0.059(5) Uani 1 1 d . . . A -1
N18 N 0.221(3) 0.2050(19) 1.1974(11) 0.116(10) Uani 1 1 d . U . A -1
N34 N -0.3077(18) 0.1343(12) 0.9004(7) 0.053(5) Uani 1 1 d . . . A -1
N33 N -0.0777(18) 0.1766(13) 0.8565(7) 0.060(6) Uani 1 1 d . . . A -1
N32 N 0.1685(18) 0.3067(11) 0.9285(7) 0.054(5) Uani 1 1 d . . . A -1
N31 N 0.123(3) 0.3776(14) 1.0311(11) 0.098(9) Uani 1 1 d . U . A -1
N30 N 0.295(2) 0.3261(13) 1.1170(8) 0.071(6) Uani 1 1 d . U . A -1
N29 N 0.4560(18) 0.2384(13) 1.0743(7) 0.059(6) Uani 1 1 d . . . A -1
N28 N 0.3861(15) 0.0510(10) 1.0892(6) 0.038(4) Uani 1 1 d . . . A -1
C13 C -0.399(2) 0.1464(15) 0.8906(8) 0.049(6) Uani 1 1 d . . . A -1
C14 C -0.516(2) 0.168(2) 0.8786(10) 0.079(9) Uani 1 1 d . . . A -1
H14A H -0.518592 0.176075 0.846258 0.119 Uiso 1 1 calc GR . . A -1
H14B H -0.518656 0.218091 0.902753 0.119 Uiso 1 1 calc GR . . A -1
H14C H -0.587932 0.124907 0.878900 0.119 Uiso 1 1 calc GR . . A -1
C11 C -0.078(3) 0.198(2) 0.8246(11) 0.103(14) Uani 1 1 d . . . A -1
C12 C -0.072(4) 0.237(2) 0.7862(12) 0.121(13) Uani 1 1 d . U . A -1
H12A H 0.015342 0.257666 0.782649 0.182 Uiso 1 1 calc GR . . A -1
H12B H -0.111466 0.281290 0.794496 0.182 Uiso 1 1 calc GR . . A -1
H12C H -0.115457 0.197555 0.755555 0.182 Uiso 1 1 calc GR . . A -1
C9 C 0.225(3) 0.3117(15) 0.8984(9) 0.061(7) Uani 1 1 d . . . A -1
C10 C 0.298(2) 0.310(2) 0.8561(10) 0.090(11) Uani 1 1 d . . . A -1
H10A H 0.243984 0.310543 0.827992 0.135 Uiso 1 1 calc GR . . A -1
H10B H 0.327087 0.261193 0.848055 0.135 Uiso 1 1 calc GR . . A -1
H10C H 0.369129 0.357378 0.864902 0.135 Uiso 1 1 calc GR . . A -1
C7 C 0.115(3) 0.433(2) 1.0601(14) 0.099(10) Uani 1 1 d . U . A -1
C8 C 0.155(4) 0.517(3) 1.1043(16) 0.155(15) Uani 1 1 d . U . A -1
H8A H 0.124914 0.558486 1.094198 0.232 Uiso 1 1 calc GR . . A -1
H8B H 0.245475 0.534677 1.112437 0.232 Uiso 1 1 calc GR . . A -1
H8C H 0.117339 0.508894 1.132934 0.232 Uiso 1 1 calc GR . . A -1
C5 C 0.331(3) 0.3850(18) 1.1485(11) 0.076(7) Uani 1 1 d . U . A -1
C6 C 0.392(4) 0.464(2) 1.1909(13) 0.125(12) Uani 1 1 d . U . A -1
H6A H 0.327292 0.488240 1.204556 0.188 Uiso 1 1 calc GR . . A -1
H6B H 0.449024 0.502025 1.178334 0.188 Uiso 1 1 calc GR . . A -1
H6C H 0.438923 0.451055 1.216356 0.188 Uiso 1 1 calc GR . . A -1
C3 C 0.558(2) 0.2723(14) 1.0787(7) 0.052(6) Uani 1 1 d . . . A -1
C4 C 0.694(2) 0.3125(16) 1.0834(12) 0.081(9) Uani 1 1 d . . . A -1
H4A H 0.706962 0.346604 1.061789 0.121 Uiso 1 1 calc GR . . A -1
H4B H 0.740419 0.271510 1.074466 0.121 Uiso 1 1 calc GR . . A -1
H4C H 0.724357 0.345636 1.117083 0.121 Uiso 1 1 calc GR . . A -1
C1 C 0.4902(19) 0.0703(13) 1.1062(7) 0.037(5) Uani 1 1 d . . . A -1
C2 C 0.614(2) 0.0957(17) 1.1274(10) 0.071(8) Uani 1 1 d . U . A -1
H2A H 0.666046 0.116304 1.105350 0.106 Uiso 1 1 calc GR . . A -1
H2B H 0.639400 0.050348 1.133943 0.106 Uiso 1 1 calc GR . . A -1
H2C H 0.622869 0.138433 1.158025 0.106 Uiso 1 1 calc GR . . A -1
Ni6 Ni 0.4796(2) -0.08814(13) 0.50613(8) 0.0216(5) Uani 1 1 d . . . . .
Ni7 Ni 0.7000(2) 0.05666(13) 0.57529(8) 0.0247(5) Uani 1 1 d . . . . .
Ni8 Ni 0.7377(2) 0.23457(14) 0.56473(8) 0.0252(5) Uani 1 1 d . . . . .
Ni9 Ni 0.5596(2) 0.26432(14) 0.48169(8) 0.0276(5) Uani 1 1 d . . . . .
Ni10 Ni 0.3482(2) 0.11654(14) 0.40907(8) 0.0281(5) Uani 1 1 d . . . . .
N41 N 0.4627(12) -0.2045(9) 0.4622(5) 0.023(3) Uani 1 1 d . . . . .
N42 N 0.5273(13) -0.2238(9) 0.4320(6) 0.028(3) Uani 1 1 d . . . . .
N43 N 0.5905(17) -0.2424(13) 0.4029(7) 0.059(6) Uani 1 1 d . . . . .
N35 N 0.6705(13) -0.0645(8) 0.5318(5) 0.022(3) Uani 1 1 d . U . . .
N36 N 0.7529(14) -0.0840(10) 0.5065(5) 0.031(4) Uani 1 1 d . . . . .
N37 N 0.8262(15) -0.1049(11) 0.4850(6) 0.048(5) Uani 1 1 d . . . . .
N47 N 0.5033(12) 0.0315(8) 0.5489(4) 0.017(3) Uani 1 1 d . U . . .
N48 N 0.4407(14) 0.0476(10) 0.5829(5) 0.031(4) Uani 1 1 d . . . . .
N49 N 0.3849(17) 0.0652(12) 0.6144(6) 0.051(5) Uani 1 1 d . . . . .
N59 N 0.6690(14) 0.0035(9) 0.6310(5) 0.030(3) Uani 1 1 d . U . . .
N60 N 0.7358(17) 0.0296(10) 0.6679(7) 0.045(4) Uani 1 1 d . . . . .
N61 N 0.801(3) 0.0545(13) 0.7036(8) 0.086(9) Uani 1 1 d . . . . .
N44 N 0.7137(13) 0.1118(8) 0.5190(5) 0.022(3) Uani 1 1 d . . . . .
N45 N 0.7901(13) 0.1004(9) 0.4902(6) 0.028(3) Uani 1 1 d . . . . .
N46 N 0.8626(17) 0.0885(13) 0.4661(6) 0.055(5) Uani 1 1 d . . . . .
N50 N 0.7037(15) 0.1726(8) 0.6148(5) 0.029(3) Uani 1 1 d . . . . .
N51 N 0.6913(15) 0.1952(10) 0.6560(6) 0.035(4) Uani 1 1 d . . . . .
N52 N 0.674(2) 0.2171(12) 0.6960(7) 0.068(6) Uani 1 1 d . . . . .
N53 N 0.7460(14) 0.2798(9) 0.5062(5) 0.030(4) Uani 1 1 d . . . . .
N54 N 0.8345(16) 0.3032(10) 0.4877(6) 0.036(4) Uani 1 1 d . . . . .
N55 N 0.9177(17) 0.3261(15) 0.4711(8) 0.068(7) Uani 1 1 d . . . . .
N38 N 0.5430(13) 0.1418(9) 0.4373(5) 0.025(3) Uani 1 1 d . . . . .
N39 N 0.6097(14) 0.1324(10) 0.4052(6) 0.033(4) Uani 1 1 d . . . . .
N40 N 0.6751(16) 0.1250(12) 0.3768(6) 0.052(5) Uani 1 1 d . . . . .
N56 N 0.3730(14) 0.2313(9) 0.4570(5) 0.029(3) Uani 1 1 d . . . . .
N57 N 0.3171(16) 0.2774(9) 0.4488(6) 0.036(4) Uani 1 1 d . . . . .
N58 N 0.2642(19) 0.3200(12) 0.4400(7) 0.058(5) Uani 1 1 d . U . . .
N62 N 0.8916(15) 0.0772(9) 0.5900(6) 0.031(4) Uani 1 1 d . . . . .
N63 N 0.9279(16) 0.2594(10) 0.5732(5) 0.034(4) Uani 1 1 d . . . . .
N64 N 0.7364(16) 0.3376(10) 0.6166(6) 0.040(4) Uani 1 1 d . . . . .
N65 N 0.5516(17) 0.3743(10) 0.5258(6) 0.041(4) Uani 1 1 d . . . . .
N66 N 0.6099(16) 0.3100(9) 0.4262(5) 0.033(4) Uani 1 1 d . . . . .
N67 N 0.3979(14) 0.1556(10) 0.3488(6) 0.035(4) Uani 1 1 d . . . . .
N68 N 0.1584(15) 0.1067(10) 0.3893(6) 0.038(4) Uani 1 1 d . . . . .
C15 C 0.9918(19) 0.0964(12) 0.6080(7) 0.034(4) Uani 1 1 d . . . . .
C16 C 1.1176(19) 0.1186(18) 0.6285(10) 0.070(8) Uani 1 1 d . . . . .
H16A H 1.159222 0.078849 0.611428 0.106 Uiso 1 1 calc GR . . . .
H16B H 1.122835 0.121023 0.662949 0.106 Uiso 1 1 calc GR . . . .
H16C H 1.158338 0.171555 0.625540 0.106 Uiso 1 1 calc GR . . . .
C17 C 1.0304(18) 0.2836(12) 0.5696(7) 0.036(5) Uani 1 1 d . . . . .
C18 C 1.1615(17) 0.3146(15) 0.5650(8) 0.052(6) Uani 1 1 d . . . . .
H18A H 1.187924 0.273982 0.540682 0.078 Uiso 1 1 calc GR . . . .
H18B H 1.212796 0.327129 0.596444 0.078 Uiso 1 1 calc GR . . . .
H18C H 1.171467 0.363527 0.554943 0.078 Uiso 1 1 calc GR . . . .
C19 C 0.727(2) 0.3725(15) 0.6540(8) 0.050(6) Uani 1 1 d . . . . .
C20 C 0.723(2) 0.4270(15) 0.7052(8) 0.061(7) Uani 1 1 d . . . . .
H20A H 0.636435 0.425532 0.709696 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.769494 0.482280 0.708539 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.760740 0.407653 0.729783 0.091 Uiso 1 1 calc GR . . . .
C21 C 0.5339(17) 0.4323(11) 0.5476(7) 0.031(4) Uani 1 1 d . . . . .
C22 C 0.507(3) 0.5082(14) 0.5724(8) 0.063(7) Uani 1 1 d . . . . .
H22A H 0.541671 0.549059 0.556752 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.544421 0.525924 0.606545 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.416662 0.500420 0.570583 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.6671(18) 0.3337(12) 0.4002(7) 0.036(5) Uani 1 1 d . U . . .
C24 C 0.745(2) 0.3681(16) 0.3688(9) 0.067(7) Uani 1 1 d . U . . .
H24A H 0.692938 0.380428 0.344685 0.101 Uiso 1 1 calc GR . . . .
H24B H 0.789158 0.329456 0.352131 0.101 Uiso 1 1 calc GR . . . .
H24C H 0.805664 0.417555 0.388397 0.101 Uiso 1 1 calc GR . . . .
C25 C 0.4403(19) 0.1699(12) 0.3175(8) 0.039(5) Uani 1 1 d . . . . .
C26 C 0.501(2) 0.1862(17) 0.2772(8) 0.067(7) Uani 1 1 d . . . . .
H26A H 0.464664 0.142307 0.247424 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.590236 0.190496 0.283807 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.489883 0.236817 0.273063 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.076(2) 0.1279(14) 0.3837(7) 0.044(5) Uani 1 1 d . . . . .
C28 C -0.035(3) 0.148(2) 0.3757(13) 0.105(13) Uani 1 1 d . . . . .
H28A H -0.035315 0.168194 0.347310 0.157 Uiso 1 1 calc GR . . . .
H28B H -0.043763 0.190145 0.404340 0.157 Uiso 1 1 calc GR . . . .
H28C H -0.105463 0.100612 0.369971 0.157 Uiso 1 1 calc GR . . . .
Gd1 Gd 0.18762(13) 0.48593(8) 0.73495(5) 0.0436(4) Uani 0.858(3) 1 d . . P A 1
O2 O 0.3054(16) 0.4782(11) 0.6642(6) 0.063(5) Uani 1 1 d . . . A 1
O3 O 0.4653(18) 0.4249(12) 0.6577(8) 0.079(6) Uani 1 1 d . . . A 1
O14 O 0.1440(13) 0.3441(9) 0.6878(6) 0.056(4) Uani 1 1 d . . . A 1
O13 O -0.0081(17) 0.3800(10) 0.7211(6) 0.063(5) Uani 1 1 d . . . A 1
O15 O -0.0313(16) 0.2513(10) 0.6814(6) 0.069(5) Uani 1 1 d . . . A 1
O4 O 0.212(2) 0.4155(14) 0.7950(9) 0.107(9) Uani 1 1 d . . . A 1
O5 O 0.105(2) 0.5084(15) 0.8144(7) 0.106(9) Uani 1 1 d . . . A 1
O6 O 0.120(3) 0.4309(19) 0.8640(12) 0.154(11) Uani 1 1 d . U . A 1
O8 O 0.2900(18) 0.6293(12) 0.7388(6) 0.082(6) Uani 1 1 d . . . A 1
O9 O 0.409(2) 0.7146(15) 0.8038(9) 0.103(7) Uani 1 1 d . U . A 1
O10 O 0.0176(18) 0.5551(10) 0.7374(8) 0.072(5) Uani 1 1 d . . . A 1
O11 O 0.0634(15) 0.5022(10) 0.6647(6) 0.057(4) Uani 1 1 d . . . A 1
O12 O -0.082(2) 0.5691(16) 0.6727(10) 0.120(9) Uani 1 1 d . . . A 1
N69 N 0.386(2) 0.4509(11) 0.6825(7) 0.060(6) Uani 1 1 d D . . A 1
N73 N 0.035(2) 0.3217(13) 0.6950(8) 0.060(5) Uani 1 1 d . U . A 1
N70 N 0.151(3) 0.458(2) 0.8250(12) 0.111(10) Uani 1 1 d . U . A 1
N72 N 0.001(2) 0.5452(15) 0.6908(10) 0.074(7) Uani 1 1 d . . . A 1
N78 N -0.212(2) 0.5097(13) 0.4743(9) 0.085(8) Uani 1 1 d D . . . .
C38 C -0.162(3) 0.5120(15) 0.5134(10) 0.065(7) Uani 1 1 d . . . . .
C37 C -0.115(3) 0.519(2) 0.5602(10) 0.108(13) Uani 1 1 d D . . . .
H37A H -0.024770 0.526904 0.562632 0.163 Uiso 1 1 calc GR . . . .
H37B H -0.153244 0.470405 0.568608 0.163 Uiso 1 1 calc GR . . . .
H37C H -0.133637 0.565698 0.582726 0.163 Uiso 1 1 calc GR . . . .
N74 N 0.144(4) 0.114(2) 0.7565(15) 0.170(16) Uani 1 1 d D U . . .
C30 C 0.109(5) 0.037(3) 0.7532(19) 0.157(18) Uani 1 1 d . U . . .
C29 C 0.031(3) -0.0219(19) 0.7697(10) 0.099(12) Uani 1 1 d D . . . .
H29A H 0.015065 -0.074493 0.745360 0.149 Uiso 1 1 calc GR . . . .
H29B H -0.047962 -0.007942 0.774963 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.071712 -0.023892 0.800355 0.149 Uiso 1 1 calc GR . . . .
N80 N 0.133(4) 0.777(2) 0.7102(11) 0.149(16) Uani 1 1 d D . . . .
C42 C 0.114(3) 0.7651(18) 0.7452(14) 0.080(9) Uani 1 1 d . . . . .
C41 C 0.092(4) 0.752(2) 0.7921(9) 0.108(12) Uani 1 1 d D . . . .
H41A H 0.003436 0.725618 0.790702 0.162 Uiso 1 1 calc GR . . . .
H41B H 0.114533 0.803373 0.817621 0.162 Uiso 1 1 calc GR . . . .
H41C H 0.142249 0.717103 0.799229 0.162 Uiso 1 1 calc GR . . . .
N77 N -0.413(3) 0.616(2) 0.6986(14) 0.181(18) Uani 1 1 d D . . . .
C36 C -0.321(4) 0.663(3) 0.6918(15) 0.107(13) Uani 1 1 d . U . . .
C35 C -0.216(2) 0.7116(18) 0.6841(8) 0.071(8) Uani 1 1 d D . . . .
H35A H -0.236416 0.733586 0.657844 0.107 Uiso 1 1 calc GR . . . .
H35B H -0.154888 0.680695 0.674964 0.107 Uiso 1 1 calc GR . . . .
H35C H -0.181083 0.755758 0.713889 0.107 Uiso 1 1 calc GR . . . .
N79 N 0.638(4) 0.020(2) 0.2177(14) 0.163(16) Uani 1 1 d D . . . .
C40 C 0.580(4) -0.016(3) 0.2417(13) 0.105(13) Uani 1 1 d . . . . .
C39 C 0.513(4) -0.053(2) 0.2724(13) 0.131(16) Uani 1 1 d D . . . .
H39A H 0.457318 -0.104982 0.253068 0.196 Uiso 1 1 calc GR . . . .
H39B H 0.464306 -0.018645 0.289737 0.196 Uiso 1 1 calc GR . . . .
H39C H 0.571550 -0.062464 0.295895 0.196 Uiso 1 1 calc GR . . . .
N75 N 0.574(4) 0.322(3) 0.8044(17) 0.24(2) Uani 1 1 d D U . . .
C32 C 0.488(4) 0.289(2) 0.7682(15) 0.105(11) Uani 1 1 d . U . . .
C31 C 0.398(3) 0.2565(19) 0.7298(16) 0.15(2) Uani 1 1 d D . . . .
H31A H 0.412993 0.207130 0.709003 0.223 Uiso 1 1 calc GR . . . .
H31B H 0.399049 0.294971 0.711190 0.223 Uiso 1 1 calc GR . . . .
H31C H 0.317254 0.243885 0.741120 0.223 Uiso 1 1 calc GR . . . .
O7 O 0.342(2) 0.5939(12) 0.8022(6) 0.093(7) Uani 1 1 d . . . A 1
O1 O 0.3878(17) 0.4527(12) 0.7271(6) 0.075(6) Uani 1 1 d D . . A 1
N71 N 0.345(2) 0.6477(13) 0.7848(9) 0.073(7) Uani 1 1 d . . . A 1
Gd0A Gd 0.3514(11) 0.5327(7) 0.7694(4) 0.077(4) Uiso 0.142(3) 1 d . . P A -2
Ni1A Ni 0.010(3) 0.088(2) 0.9868(11) 0.027(9) Uiso 0.142(3) 1 d . . P A -2
Ni2A Ni 0.170(2) 0.0539(15) 1.0713(9) 0.027(7) Uiso 0.142(3) 1 d . . P A -2
Ni3A Ni 0.2096(19) 0.2321(11) 1.0567(7) 0.032(4) Uiso 0.142(3) 1 d . . P A -2
Ni4A Ni 0.050(2) 0.2612(12) 0.9702(8) 0.037(5) Uiso 0.142(3) 1 d . . P A -2
Ni5A Ni -0.1532(19) 0.1189(13) 0.8980(8) 0.023(5) Uiso 0.142(3) 1 d . . P A -2
O16 O 0.682(3) 0.4897(19) 1.0209(13) 0.167(12) Uani 1 1 d . U . B 1
O17 O 0.528(5) 0.492(3) 1.0814(18) 0.27(2) Uani 1 1 d . U . C 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
Ni5 N22 2.09(2) . ?
Ni5 N4 2.130(13) . ?
Ni5 N25 2.112(18) . ?
Ni5 N7 2.117(14) . ?
Ni5 N34 2.103(19) . ?
Ni5 N33 2.095(19) . ?
Ni4 N22 2.04(2) . ?
Ni4 N7 2.164(15) . ?
Ni4 N10 2.213(18) . ?
Ni4 N19 1.997(19) . ?
Ni4 N32 2.056(19) . ?
Ni4 N31 2.02(3) . ?
Ni1 N4 2.110(14) . ?
Ni1 N7 2.124(15) . ?
Ni1 N10 2.070(19) . ?
Ni1 N1 2.090(14) . ?
Ni1 N13 2.083(15) . ?
Ni3 N10 2.242(17) . ?
Ni3 N19 2.087(19) . ?
Ni3 N13 2.173(14) . ?
Ni3 N16 2.002(19) . ?
Ni3 N30 2.00(2) . ?
Ni3 N29 1.99(2) . ?
Ni2 N13 2.146(15) . ?
Ni2 N16 2.069(18) . ?
Ni2 N28 2.023(17) . ?
N22 N23 1.19(3) . ?
N23 N24 1.16(3) . ?
N4 N5 1.25(2) . ?
N5 N6 1.12(2) . ?
N25 N26 1.17(2) . ?
N26 N27 1.14(3) . ?
N7 N8 1.23(2) . ?
N8 N9 1.10(2) . ?
N10 N11 1.17(2) . ?
N11 N12 1.10(2) . ?
N19 N20 1.22(3) . ?
N20 N21 1.15(3) . ?
N1 N2 1.233(19) . ?
N2 N3 1.12(2) . ?
N13 N14 1.24(2) . ?
N14 N15 1.11(2) . ?
N16 N17 1.20(2) . ?
N17 N18 1.13(3) . ?
N34 C13 1.12(2) . ?
N33 C11 1.09(3) . ?
N32 C9 1.12(3) . ?
N31 C7 1.14(4) . ?
N30 C5 1.16(3) . ?
N29 C3 1.14(3) . ?
N28 C1 1.16(2) . ?
C13 C14 1.49(3) . ?
C11 C12 1.45(4) . ?
C9 C10 1.50(3) . ?
C7 C8 1.63(5) . ?
C5 C6 1.57(4) . ?
C3 C4 1.50(3) . ?
C1 C2 1.39(3) . ?
Ni6 N41 2.082(15) . ?
Ni6 N35 2.112(14) . ?
Ni6 N47 2.107(13) . ?
Ni6 N47 2.101(12) 2_656 ?
Ni6 N44 2.134(14) 2_656 ?
Ni6 N38 2.109(14) 2_656 ?
Ni7 N35 2.127(14) . ?
Ni7 N47 2.175(13) . ?
Ni7 N59 2.089(14) . ?
Ni7 N44 2.115(14) . ?
Ni7 N50 2.068(15) . ?
Ni7 N62 2.077(16) . ?
Ni8 N41 2.208(13) 2_656 ?
Ni8 N44 2.179(14) . ?
Ni8 N50 2.051(14) . ?
Ni8 N53 2.059(15) . ?
Ni8 N63 2.048(17) . ?
Ni8 N64 2.040(16) . ?
Ni9 N41 2.167(14) 2_656 ?
Ni9 N53 2.082(15) . ?
Ni9 N38 2.177(14) . ?
Ni9 N56 2.047(15) . ?
Ni9 N65 2.059(17) . ?
Ni9 N66 2.041(15) . ?
Ni10 N35 2.156(13) 2_656 ?
Ni10 N59 2.103(16) 2_656 ?
Ni10 N38 2.168(15) . ?
Ni10 N56 2.087(15) . ?
Ni10 N67 2.104(18) . ?
Ni10 N68 2.109(16) . ?
N41 N42 1.198(19) . ?
N42 N43 1.16(2) . ?
N35 N36 1.265(19) . ?
N36 N37 1.13(2) . ?
N47 N48 1.252(18) . ?
N48 N49 1.15(2) . ?
N59 N60 1.17(2) . ?
N60 N61 1.13(2) . ?
N44 N45 1.242(19) . ?
N45 N46 1.12(2) . ?
N50 N51 1.18(2) . ?
N51 N52 1.16(2) . ?
N53 N54 1.20(2) . ?
N54 N55 1.12(2) . ?
N38 N39 1.23(2) . ?
N39 N40 1.13(2) . ?
N56 N57 1.20(2) . ?
N57 N58 1.13(2) . ?
N62 C15 1.13(2) . ?
N63 C17 1.15(2) . ?
N64 C19 1.11(3) . ?
N65 C21 1.13(2) . ?
N66 C23 1.12(2) . ?
N67 C25 1.11(2) . ?
N68 C27 1.10(2) . ?
C15 C16 1.41(3) . ?
C17 C18 1.47(3) . ?
C19 C20 1.55(3) . ?
C21 C22 1.46(3) . ?
C23 C24 1.46(3) . ?
C25 C26 1.45(3) . ?
C27 C28 1.39(3) . ?
Gd1 O2 2.491(17) . ?
Gd1 O14 2.450(16) . ?
Gd1 O13 2.464(18) . ?
Gd1 O4 2.436(17) . ?
Gd1 O5 2.497(17) . ?
Gd1 O8 2.52(2) . ?
Gd1 O10 2.489(18) . ?
Gd1 O11 2.501(16) . ?
Gd1 N69 2.86(2) . ?
Gd1 N70 2.82(3) . ?
Gd1 O7 2.54(2) . ?
Gd1 O1 2.451(19) . ?
O2 N69 1.27(2) . ?
O3 N69 1.27(2) . ?
O14 N73 1.24(2) . ?
O13 N73 1.32(2) . ?
O15 N73 1.25(2) . ?
O4 N70 1.32(3) . ?
O5 N70 1.23(3) . ?
O6 N70 1.37(4) . ?
O8 N71 1.35(3) . ?
O9 N71 1.20(3) . ?
O10 N72 1.30(3) . ?
O11 N72 1.29(3) . ?
O12 N72 1.24(3) . ?
N69 O1 1.277(16) . ?
N78 C38 1.21(3) . ?
C38 C37 1.38(3) . ?
N74 C30 1.31(5) . ?
C30 C29 1.41(5) . ?
N80 C42 1.11(3) . ?
C42 C41 1.46(4) . ?
N77 C36 1.23(4) . ?
C36 C35 1.36(4) . ?
N79 C40 1.20(4) . ?
C40 C39 1.40(4) . ?
N75 C32 1.27(4) . ?
C32 C31 1.34(4) . ?
O7 N71 1.20(3) . ?

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
N22 Ni5 N4 90.8(6) . . ?
N22 Ni5 N25 171.8(7) . . ?
N22 Ni5 N7 80.2(7) . . ?
N22 Ni5 N34 93.4(8) . . ?
N22 Ni5 N33 94.9(8) . . ?
N25 Ni5 N4 82.6(6) . . ?
N25 Ni5 N7 93.8(6) . . ?
N7 Ni5 N4 81.3(5) . . ?
N34 Ni5 N4 95.9(6) . . ?
N34 Ni5 N25 92.2(7) . . ?
N34 Ni5 N7 173.0(7) . . ?
N33 Ni5 N4 171.6(7) . . ?
N33 Ni5 N25 91.2(8) . . ?
N33 Ni5 N7 93.6(7) . . ?
N33 Ni5 N34 90.0(8) . . ?
N22 Ni4 N7 80.3(6) . . ?
N22 Ni4 N10 89.5(6) . . ?
N22 Ni4 N32 96.9(7) . . ?
N7 Ni4 N10 81.0(6) . . ?
N19 Ni4 N22 169.7(7) . . ?
N19 Ni4 N7 92.4(6) . . ?
N19 Ni4 N10 82.1(7) . . ?
N19 Ni4 N32 90.3(8) . . ?
N19 Ni4 N31 95.0(10) . . ?
N32 Ni4 N7 89.8(7) . . ?
N32 Ni4 N10 167.8(7) . . ?
N31 Ni4 N22 91.6(10) . . ?
N31 Ni4 N7 170.8(9) . . ?
N31 Ni4 N10 94.7(8) . . ?
N31 Ni4 N32 95.5(9) . . ?
N4 Ni1 N7 81.6(5) . . ?
N10 Ni1 N4 94.4(6) . . ?
N10 Ni1 N7 85.3(7) . . ?
N10 Ni1 N1 176.0(6) . . ?
N10 Ni1 N13 86.3(6) . . ?
N1 Ni1 N4 81.9(5) . . ?
N1 Ni1 N7 95.7(6) . . ?
N13 Ni1 N4 178.7(6) . . ?
N13 Ni1 N7 97.4(6) . . ?
N13 Ni1 N1 97.5(5) . . ?
N19 Ni3 N10 79.5(7) . . ?
N19 Ni3 N13 90.8(6) . . ?
N13 Ni3 N10 80.0(6) . . ?
N16 Ni3 N10 90.4(8) . . ?
N16 Ni3 N19 167.6(7) . . ?
N16 Ni3 N13 80.2(6) . . ?
N30 Ni3 N10 95.7(8) . . ?
N30 Ni3 N19 96.5(8) . . ?
N30 Ni3 N13 170.8(8) . . ?
N30 Ni3 N16 91.6(8) . . ?
N29 Ni3 N10 167.8(7) . . ?
N29 Ni3 N19 88.8(8) . . ?
N29 Ni3 N13 97.3(7) . . ?
N29 Ni3 N16 100.9(9) . . ?
N29 Ni3 N30 88.6(9) . . ?
N16 Ni2 N13 79.4(6) . . ?
N28 Ni2 N13 94.3(6) . . ?
N28 Ni2 N16 91.3(8) . . ?
Ni4 N22 Ni5 101.9(7) . . ?
N23 N22 Ni5 122(2) . . ?
N23 N22 Ni4 129(2) . . ?
N24 N23 N22 174(3) . . ?
Ni1 N4 Ni5 98.6(6) . . ?
N5 N4 Ni5 114.1(10) . . ?
N5 N4 Ni1 127.3(13) . . ?
N6 N5 N4 177(2) . . ?
N26 N25 Ni5 119.5(16) . . ?
N27 N26 N25 180(3) . . ?
Ni5 N7 Ni4 97.0(5) . . ?
Ni5 N7 Ni1 98.6(5) . . ?
Ni1 N7 Ni4 96.7(6) . . ?
N8 N7 Ni5 117.0(13) . . ?
N8 N7 Ni4 116.2(11) . . ?
N8 N7 Ni1 125.9(11) . . ?
N9 N8 N7 178(2) . . ?
Ni4 N10 Ni3 93.1(6) . . ?
Ni1 N10 Ni4 96.8(7) . . ?
Ni1 N10 Ni3 96.0(6) . . ?
N11 N10 Ni4 114.6(14) . . ?
N11 N10 Ni1 132.2(16) . . ?
N11 N10 Ni3 116.1(16) . . ?
N12 N11 N10 178(2) . . ?
Ni4 N19 Ni3 104.7(7) . . ?
N20 N19 Ni4 126.0(18) . . ?
N20 N19 Ni3 128.7(17) . . ?
N21 N20 N19 178(3) . . ?
N2 N1 Ni1 123.4(11) . . ?
N3 N2 N1 178.2(19) . . ?
Ni1 N13 Ni3 97.7(6) . . ?
Ni1 N13 Ni2 99.3(6) . . ?
Ni2 N13 Ni3 95.7(6) . . ?
N14 N13 Ni1 125.1(12) . . ?
N14 N13 Ni3 113.1(12) . . ?
N14 N13 Ni2 120.2(12) . . ?
N15 N14 N13 179(2) . . ?
Ni3 N16 Ni2 103.7(8) . . ?
N17 N16 Ni3 129.3(16) . . ?
N17 N16 Ni2 126.3(17) . . ?
N18 N17 N16 175(3) . . ?
C13 N34 Ni5 168.0(19) . . ?
C11 N33 Ni5 167(2) . . ?
C9 N32 Ni4 156(2) . . ?
C7 N31 Ni4 168(3) . . ?
C5 N30 Ni3 167(2) . . ?
C3 N29 Ni3 158(2) . . ?
C1 N28 Ni2 165.1(17) . . ?
N34 C13 C14 176(3) . . ?
N33 C11 C12 173(4) . . ?
N32 C9 C10 175(3) . . ?
N31 C7 C8 160(4) . . ?
N30 C5 C6 174(3) . . ?
N29 C3 C4 177(3) . . ?
N28 C1 C2 178(3) . . ?
N41 Ni6 N35 95.5(5) . . ?
N41 Ni6 N47 97.3(5) . 2_656 ?
N41 Ni6 N47 177.4(5) . . ?
N41 Ni6 N44 84.8(5) . 2_656 ?
N41 Ni6 N38 84.7(5) . 2_656 ?
N35 Ni6 N44 179.4(5) . 2_656 ?
N47 Ni6 N35 83.0(5) . . ?
N47 Ni6 N35 98.6(5) 2_656 . ?
N47 Ni6 N47 80.9(5) 2_656 . ?
N47 Ni6 N44 96.7(5) . 2_656 ?
N47 Ni6 N44 81.9(5) 2_656 2_656 ?
N47 Ni6 N38 177.4(5) 2_656 2_656 ?
N47 Ni6 N38 97.2(5) . 2_656 ?
N38 Ni6 N35 82.9(5) 2_656 . ?
N38 Ni6 N44 96.6(5) 2_656 2_656 ?
N35 Ni7 N47 81.1(5) . . ?
N59 Ni7 N35 83.1(6) . . ?
N59 Ni7 N47 94.3(5) . . ?
N59 Ni7 N44 174.5(6) . . ?
N44 Ni7 N35 98.2(5) . . ?
N44 Ni7 N47 80.6(5) . . ?
N50 Ni7 N35 172.3(6) . . ?
N50 Ni7 N47 91.2(6) . . ?
N50 Ni7 N59 97.6(6) . . ?
N50 Ni7 N44 80.5(5) . . ?
N50 Ni7 N62 92.9(6) . . ?
N62 Ni7 N35 94.8(6) . . ?
N62 Ni7 N47 171.7(5) . . ?
N62 Ni7 N59 92.3(6) . . ?
N62 Ni7 N44 93.0(6) . . ?
N44 Ni8 N41 80.8(5) . 2_656 ?
N50 Ni8 N41 91.7(6) . 2_656 ?
N50 Ni8 N44 79.4(6) . . ?
N50 Ni8 N53 169.5(6) . . ?
N53 Ni8 N41 80.1(6) . 2_656 ?
N53 Ni8 N44 92.7(6) . . ?
N63 Ni8 N41 166.7(5) . 2_656 ?
N63 Ni8 N44 93.3(6) . . ?
N63 Ni8 N50 99.0(6) . . ?
N63 Ni8 N53 88.3(6) . . ?
N64 Ni8 N41 94.4(6) . 2_656 ?
N64 Ni8 N44 167.5(6) . . ?
N64 Ni8 N50 89.3(6) . . ?
N64 Ni8 N53 97.8(7) . . ?
N64 Ni8 N63 93.7(7) . . ?
N41 Ni9 N38 81.1(5) 2_656 . ?
N53 Ni9 N41 80.6(5) . 2_656 ?
N53 Ni9 N38 91.6(6) . . ?
N56 Ni9 N41 93.8(5) . 2_656 ?
N56 Ni9 N53 171.4(6) . . ?
N56 Ni9 N38 81.1(6) . . ?
N56 Ni9 N65 92.6(7) . . ?
N65 Ni9 N41 95.1(6) . 2_656 ?
N65 Ni9 N53 94.4(7) . . ?
N65 Ni9 N38 172.3(6) . . ?
N66 Ni9 N41 168.2(6) . 2_656 ?
N66 Ni9 N53 90.2(6) . . ?
N66 Ni9 N38 92.1(6) . . ?
N66 Ni9 N56 94.5(6) . . ?
N66 Ni9 N65 92.8(6) . . ?
N35 Ni10 N38 80.5(5) 2_656 . ?
N59 Ni10 N35 82.0(5) 2_656 2_656 ?
N59 Ni10 N38 95.5(6) 2_656 . ?
N59 Ni10 N67 90.8(6) 2_656 . ?
N59 Ni10 N68 92.3(6) 2_656 . ?
N56 Ni10 N35 90.8(6) . 2_656 ?
N56 Ni10 N59 172.3(6) . 2_656 ?
N56 Ni10 N38 80.4(5) . . ?
N56 Ni10 N67 95.7(6) . . ?
N56 Ni10 N68 91.7(6) . . ?
N67 Ni10 N35 167.7(6) . 2_656 ?
N67 Ni10 N38 90.3(6) . . ?
N67 Ni10 N68 91.8(6) . . ?
N68 Ni10 N35 98.4(6) . 2_656 ?
N68 Ni10 N38 172.0(6) . . ?
Ni6 N41 Ni8 97.5(5) . 2_656 ?
Ni6 N41 Ni9 97.7(5) . 2_656 ?
Ni9 N41 Ni8 95.7(5) 2_656 2_656 ?
N42 N41 Ni6 125.8(12) . . ?
N42 N41 Ni8 115.3(11) . 2_656 ?
N42 N41 Ni9 118.9(12) . 2_656 ?
N43 N42 N41 180(2) . . ?
Ni6 N35 Ni7 98.6(6) . . ?
Ni6 N35 Ni10 98.4(5) . 2_656 ?
Ni7 N35 Ni10 95.9(5) . 2_656 ?
N36 N35 Ni6 125.8(11) . . ?
N36 N35 Ni7 119.4(12) . . ?
N36 N35 Ni10 113.1(11) . 2_656 ?
N37 N36 N35 176(2) . . ?
Ni6 N47 Ni6 99.1(5) 2_656 . ?
Ni6 N47 Ni7 97.3(5) . . ?
Ni6 N47 Ni7 98.4(5) 2_656 . ?
N48 N47 Ni6 120.8(11) . . ?
N48 N47 Ni6 124.3(11) . 2_656 ?
N48 N47 Ni7 111.9(10) . . ?
N49 N48 N47 178(2) . . ?
Ni7 N59 Ni10 98.7(6) . 2_656 ?
N60 N59 Ni7 120.1(13) . . ?
N60 N59 Ni10 117.9(13) . 2_656 ?
N61 N60 N59 180(2) . . ?
Ni6 N44 Ni8 96.8(5) 2_656 . ?
Ni7 N44 Ni6 99.2(6) . 2_656 ?
Ni7 N44 Ni8 96.9(5) . . ?
N45 N44 Ni6 121.4(11) . 2_656 ?
N45 N44 Ni7 120.3(11) . . ?
N45 N44 Ni8 117.1(11) . . ?
N46 N45 N44 175.9(19) . . ?
Ni8 N50 Ni7 102.6(6) . . ?
N51 N50 Ni7 127.0(13) . . ?
N51 N50 Ni8 130.4(13) . . ?
N52 N51 N50 177(2) . . ?
Ni8 N53 Ni9 103.1(7) . . ?
N54 N53 Ni8 129.3(13) . . ?
N54 N53 Ni9 127.3(13) . . ?
N55 N54 N53 179(3) . . ?
Ni6 N38 Ni9 96.6(5) 2_656 . ?
Ni6 N38 Ni10 98.1(6) 2_656 . ?
Ni10 N38 Ni9 95.8(5) . . ?
N39 N38 Ni6 129.5(12) . 2_656 ?
N39 N38 Ni9 117.6(12) . . ?
N39 N38 Ni10 112.9(11) . . ?
N40 N39 N38 177(2) . . ?
Ni9 N56 Ni10 102.5(6) . . ?
N57 N56 Ni9 123.2(14) . . ?
N57 N56 Ni10 121.8(12) . . ?
N58 N57 N56 179(2) . . ?
C15 N62 Ni7 165.0(15) . . ?
C17 N63 Ni8 162.6(15) . . ?
C19 N64 Ni8 153.4(19) . . ?
C21 N65 Ni9 172.3(18) . . ?
C23 N66 Ni9 161.8(17) . . ?
C25 N67 Ni10 167.8(17) . . ?
C27 N68 Ni10 156.8(18) . . ?
N62 C15 C16 178(2) . . ?
N63 C17 C18 180(4) . . ?
N64 C19 C20 175(3) . . ?
N65 C21 C22 176(2) . . ?
N66 C23 C24 177(2) . . ?
N67 C25 C26 177(2) . . ?
N68 C27 C28 175(3) . . ?
O2 Gd1 O5 170.1(8) . . ?
O2 Gd1 O8 73.9(6) . . ?
O2 Gd1 O11 69.1(6) . . ?
O2 Gd1 N69 26.3(5) . . ?
O2 Gd1 N70 150.5(8) . . ?
O2 Gd1 O7 101.8(7) . . ?
O14 Gd1 O2 72.4(5) . . ?
O14 Gd1 O13 51.8(5) . . ?
O14 Gd1 O5 113.9(7) . . ?
O14 Gd1 O8 146.1(6) . . ?
O14 Gd1 O10 119.0(5) . . ?
O14 Gd1 O11 86.0(6) . . ?
O14 Gd1 N69 67.5(5) . . ?
O14 Gd1 N70 95.9(8) . . ?
O14 Gd1 O7 141.7(6) . . ?
O14 Gd1 O1 72.5(6) . . ?
O13 Gd1 O2 115.1(6) . . ?
O13 Gd1 O5 74.2(8) . . ?
O13 Gd1 O8 147.1(6) . . ?
O13 Gd1 O10 74.0(5) . . ?
O13 Gd1 O11 76.1(5) . . ?
O13 Gd1 N69 118.8(5) . . ?
O13 Gd1 N70 73.0(8) . . ?
O13 Gd1 O7 142.0(6) . . ?
O4 Gd1 O2 123.7(6) . . ?
O4 Gd1 O14 75.1(7) . . ?
O4 Gd1 O13 74.5(7) . . ?
O4 Gd1 O5 53.9(6) . . ?
O4 Gd1 O8 128.9(8) . . ?
O4 Gd1 O10 118.7(7) . . ?
O4 Gd1 O11 150.6(7) . . ?
O4 Gd1 N69 98.3(6) . . ?
O4 Gd1 N70 28.0(7) . . ?
O4 Gd1 O7 77.9(8) . . ?
O4 Gd1 O1 74.6(6) . . ?
O5 Gd1 O8 100.1(8) . . ?
O5 Gd1 O11 118.0(6) . . ?
O5 Gd1 N69 147.1(6) . . ?
O5 Gd1 N70 25.9(7) . . ?
O5 Gd1 O7 68.4(8) . . ?
O8 Gd1 N69 83.8(6) . . ?
O8 Gd1 N70 115.7(8) . . ?
O8 Gd1 O7 51.0(6) . . ?
O10 Gd1 O2 117.1(6) . . ?
O10 Gd1 O5 67.6(6) . . ?
O10 Gd1 O8 73.9(6) . . ?
O10 Gd1 O11 52.4(6) . . ?
O10 Gd1 N69 142.9(6) . . ?
O10 Gd1 N70 92.4(9) . . ?
O10 Gd1 O7 97.6(7) . . ?
O11 Gd1 O8 78.5(5) . . ?
O11 Gd1 N69 94.8(6) . . ?
O11 Gd1 N70 138.6(8) . . ?
O11 Gd1 O7 128.4(6) . . ?
N70 Gd1 N69 124.2(8) . . ?
O7 Gd1 N69 90.5(7) . . ?
O7 Gd1 N70 70.3(8) . . ?
O1 Gd1 O2 52.4(5) . . ?
O1 Gd1 O13 121.2(6) . . ?
O1 Gd1 O5 120.7(6) . . ?
O1 Gd1 O8 90.0(7) . . ?
O1 Gd1 O10 163.3(6) . . ?
O1 Gd1 O11 121.2(6) . . ?
O1 Gd1 N69 26.4(4) . . ?
O1 Gd1 N70 98.5(8) . . ?
O1 Gd1 O7 74.5(7) . . ?
N69 O2 Gd1 93.2(13) . . ?
N73 O14 Gd1 98.6(13) . . ?
N73 O13 Gd1 95.6(14) . . ?
N70 O4 Gd1 92.2(17) . . ?
N70 O5 Gd1 91.6(19) . . ?
N71 O8 Gd1 93.4(14) . . ?
N72 O10 Gd1 95.4(16) . . ?
N72 O11 Gd1 95.2(15) . . ?
O2 N69 Gd1 60.5(11) . . ?
O2 N69 O1 118.1(19) . . ?
O3 N69 Gd1 171.7(16) . . ?
O3 N69 O2 121(2) . . ?
O3 N69 O1 121(2) . . ?
O1 N69 Gd1 58.7(12) . . ?
O14 N73 Gd1 56.5(11) . . ?
O14 N73 O13 114(2) . . ?
O14 N73 O15 126(2) . . ?
O13 N73 Gd1 57.6(12) . . ?
O15 N73 Gd1 175.3(16) . . ?
O15 N73 O13 120(2) . . ?
O4 N70 Gd1 59.8(15) . . ?
O4 N70 O6 115(3) . . ?
O5 N70 Gd1 62.4(16) . . ?
O5 N70 O4 122(3) . . ?
O5 N70 O6 121(3) . . ?
O6 N70 Gd1 170(3) . . ?
O10 N72 Gd1 58.2(13) . . ?
O11 N72 Gd1 58.7(12) . . ?
O11 N72 O10 117(2) . . ?
O12 N72 Gd1 178(2) . . ?
O12 N72 O10 121(3) . . ?
O12 N72 O11 122(3) . . ?
N78 C38 C37 174(4) . . ?
N74 C30 C29 145(5) . . ?
N80 C42 C41 179(5) . . ?
N77 C36 C35 177(5) . . ?
N79 C40 C39 176(5) . . ?
N75 C32 C31 178(5) . . ?
N71 O7 Gd1 96.6(15) . . ?
N69 O1 Gd1 94.9(13) . . ?
O8 N71 Gd1 59.3(12) . . ?
O9 N71 Gd1 178(2) . . ?
O9 N71 O8 118(2) . . ?
O7 N71 Gd1 59.4(14) . . ?
O7 N71 O8 118(2) . . ?
O7 N71 O9 123(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_18206ocd19
_database_code_depnum_ccdc_archive 'CCDC 1869182'
_audit_update_record             
;
2018-09-22 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H42 N68 Ni10, 0.5(N10 O30 Y2), 4(C2 H3 N)'
_chemical_formula_sum            'C36 H54 N77 Ni10 O15 Y'
_chemical_formula_weight         2481.57
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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                   11.0684(12)
_cell_length_b                   14.2915(16)
_cell_length_c                   16.0071(14)
_cell_angle_alpha                78.715(9)
_cell_angle_beta                 84.321(8)
_cell_angle_gamma                81.693(9)
_cell_volume                     2450.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.0930
_cell_measurement_theta_min      3.8220
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    3.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.028
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16670
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.799
_diffrn_reflns_theta_max         62.799
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3621
_reflns_number_total             7748
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.749
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         7748
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      0.851
_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1482
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N25-N27
 2.325 with sigma of 0.005
 N25-N26
 1.172 with sigma of 0.005
 N26-N27
 1.147 with sigma of 0.005
 N37-O7 = N37-O8 = N37-O9
 1.245 with sigma of 0.02
 C14-C13 = C13A-C14A
 1.52 with sigma of 0.01
3. Restrained planarity
 O7, N37, O9, O8
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N27 \\sim N26 \\sim N25: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
N34 \\sim C13 \\sim C14 \\sim C13A \\sim C14A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(N40A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N40) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(N39) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(N41A) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N41) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: N26(0.5) N27(0.5) C13(0.5) Y1(0.5) O1(0.5) O2(0.5) N35(0.5)
 O3(0.5) O5(0.5) O4(0.5) O6(0.5) N36(0.5) O7(0.5) O8(0.5) N37(0.5) O9(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C13A(0.5) C14A(0.5) H14D(0.5) H14E(0.5)
 H14F(0.5) C15(0.5) N40(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) O10(0.5)
 O12(0.5) N38(0.5) O11(0.5) O14(0.5) O13(0.5) O15(0.5) N39(0.5) C18(0.65)
 H18A(0.65) H18B(0.65) H18C(0.65) C17A(0.35) N41(0.65) N40A(0.5) C15A(0.5)
 C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17(0.65) N27A(0.5) N26A(0.5)
 C18A(0.35) H17A(0.35) H17B(0.35) H18D(0.35) N41A(0.35)
6.a Riding coordinates:
 C18A(H17A,H17B,H18D)
6.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C),
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C14A(H14D,H14E,
 H14F), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.46487(9) 0.49897(7) 0.09902(6) 0.0432(3) Uani 1 1 d . . . . .
Ni2 Ni 0.39421(9) 0.49788(7) 0.29777(6) 0.0547(3) Uani 1 1 d . . . . .
Ni3 Ni 0.36820(9) 0.34535(7) 0.00880(6) 0.0469(3) Uani 1 1 d . . . . .
Ni4 Ni 0.55788(9) 0.65408(7) 0.18809(6) 0.0522(3) Uani 1 1 d . . . . .
Ni5 Ni 0.30539(9) 0.34087(7) 0.20801(6) 0.0546(3) Uani 1 1 d . . . . .
N28 N 0.4241(5) 0.4004(4) 0.4066(3) 0.0641(16) Uani 1 1 d . . . . .
N32 N 0.7247(5) 0.6867(4) 0.2095(3) 0.0622(15) Uani 1 1 d . . . . .
N31 N 0.4620(6) 0.7621(4) 0.2452(3) 0.0615(15) Uani 1 1 d . . . . .
N29 N 0.2908(6) 0.5916(4) 0.3693(3) 0.0684(16) Uani 1 1 d . . . . .
N33 N 0.1319(5) 0.3051(4) 0.2104(3) 0.0693(17) Uani 1 1 d . . . . .
N34 N 0.3424(6) 0.2333(4) 0.3112(3) 0.0760(17) Uani 1 1 d . U . . .
N30 N 0.1974(5) 0.3099(4) 0.0007(3) 0.0538(13) Uani 1 1 d . . . . .
N1 N 0.5376(4) 0.4019(3) 0.0172(3) 0.0422(12) Uani 1 1 d . . . . .
N2 N 0.6213(5) 0.3379(4) 0.0369(3) 0.0509(13) Uani 1 1 d . . . . .
N3 N 0.6958(6) 0.2765(4) 0.0557(4) 0.0734(17) Uani 1 1 d . . . . .
N4 N 0.4712(4) 0.3996(3) 0.2142(3) 0.0457(12) Uani 1 1 d . . . . .
N5 N 0.5580(6) 0.3411(4) 0.2391(3) 0.0579(15) Uani 1 1 d . . . . .
N6 N 0.6356(6) 0.2858(4) 0.2646(4) 0.0795(19) Uani 1 1 d . . . . .
N7 N 0.2999(4) 0.4454(3) 0.0906(3) 0.0459(12) Uani 1 1 d . . . . .
N8 N 0.2003(5) 0.4949(4) 0.0819(3) 0.0561(14) Uani 1 1 d . . . . .
N9 N 0.1067(6) 0.5398(5) 0.0756(4) 0.0794(19) Uani 1 1 d . . . . .
N10 N 0.6317(4) 0.5520(3) 0.1073(3) 0.0439(12) Uani 1 1 d . . . . .
N11 N 0.7259(5) 0.4993(4) 0.1267(3) 0.0546(14) Uani 1 1 d . . . . .
N12 N 0.8141(6) 0.4533(5) 0.1444(4) 0.0800(19) Uani 1 1 d . . . . .
N13 N 0.3913(5) 0.5979(4) 0.1780(3) 0.0481(13) Uani 1 1 d . . . . .
N14 N 0.2991(6) 0.6555(4) 0.1662(3) 0.0560(14) Uani 1 1 d . . . . .
N15 N 0.2132(6) 0.7111(5) 0.1575(4) 0.0808(19) Uani 1 1 d . . . . .
N16 N 0.2386(5) 0.4471(4) 0.2763(3) 0.0619(15) Uani 1 1 d . . . . .
N17 N 0.1436(7) 0.4552(5) 0.3159(4) 0.0826(19) Uani 1 1 d . . . . .
N19 N 0.5582(5) 0.5490(4) 0.2961(3) 0.0564(14) Uani 1 1 d . . . . .
N20 N 0.6366(6) 0.5192(4) 0.3436(4) 0.0683(16) Uani 1 1 d . . . . .
N21 N 0.7123(7) 0.4925(6) 0.3896(5) 0.120(3) Uani 1 1 d . . . . .
N22 N 0.4557(5) 0.2557(4) -0.0699(3) 0.0502(13) Uani 1 1 d . . . . .
N23 N 0.4348(7) 0.1769(5) -0.0664(4) 0.0790(19) Uani 1 1 d . . . . .
N24 N 0.4139(10) 0.1005(5) -0.0642(5) 0.143(4) Uani 1 1 d . . . . .
N25 N 0.3882(5) 0.2557(4) 0.1242(3) 0.0552(14) Uani 1 1 d D U . . .
N26 N 0.3705(17) 0.1747(6) 0.1376(18) 0.065(4) Uani 0.5 1 d D U P A 2
N27 N 0.3626(17) 0.0938(6) 0.1510(12) 0.099(5) Uani 0.5 1 d D U P A 2
C1 C 0.4363(7) 0.3543(5) 0.4718(4) 0.0637(19) Uani 1 1 d . . . . .
C13 C 0.3249(15) 0.1810(10) 0.3713(8) 0.067(3) Uani 0.5 1 d D U P B 2
C6 C -0.0117(7) 0.2453(6) 0.0247(6) 0.115(3) Uani 1 1 d . . . . .
H6A H -0.033477 0.228982 -0.028113 0.173 Uiso 1 1 calc GR . . . .
H6B H -0.074289 0.294762 0.042586 0.173 Uiso 1 1 calc GR . . . .
H6C H -0.006891 0.187665 0.069599 0.173 Uiso 1 1 calc GR . . . .
C12 C -0.0801(7) 0.2637(7) 0.2771(6) 0.141(4) Uani 1 1 d . . . . .
H12A H -0.125326 0.245076 0.234682 0.211 Uiso 1 1 calc GR . . . .
H12B H -0.126262 0.319990 0.297178 0.211 Uiso 1 1 calc GR . . . .
H12C H -0.068796 0.210238 0.325535 0.211 Uiso 1 1 calc GR . . . .
C4 C 0.1182(10) 0.6437(9) 0.4775(6) 0.195(7) Uani 1 1 d . . . . .
H4A H 0.049517 0.680732 0.446452 0.292 Uiso 1 1 calc GR . . . .
H4B H 0.147350 0.683228 0.512951 0.292 Uiso 1 1 calc GR . . . .
H4C H 0.091241 0.585882 0.513887 0.292 Uiso 1 1 calc GR . . . .
C5 C 0.1079(7) 0.2820(5) 0.0097(4) 0.066(2) Uani 1 1 d . . . . .
C8 C 0.3141(10) 0.9070(6) 0.2821(6) 0.138(4) Uani 1 1 d . . . . .
H8A H 0.230015 0.891527 0.285990 0.207 Uiso 1 1 calc GR . . . .
H8B H 0.322857 0.963930 0.237709 0.207 Uiso 1 1 calc GR . . . .
H8C H 0.332150 0.920012 0.337152 0.207 Uiso 1 1 calc GR . . . .
C7 C 0.3994(8) 0.8255(6) 0.2605(4) 0.071(2) Uani 1 1 d . . . . .
C2 C 0.4476(9) 0.2937(6) 0.5560(5) 0.104(3) Uani 1 1 d . . . . .
H2A H 0.496358 0.232046 0.550170 0.155 Uiso 1 1 calc GR . . . .
H2B H 0.365949 0.282273 0.582278 0.155 Uiso 1 1 calc GR . . . .
H2C H 0.487974 0.325942 0.592001 0.155 Uiso 1 1 calc GR . . . .
C9 C 0.8118(7) 0.6987(6) 0.2296(5) 0.083(2) Uani 1 1 d . . . . .
C11 C 0.0392(8) 0.2874(6) 0.2384(5) 0.087(3) Uani 1 1 d . . . . .
C3 C 0.2186(8) 0.6155(6) 0.4158(5) 0.090(3) Uani 1 1 d . . . . .
C10 C 0.9282(9) 0.7178(10) 0.2559(7) 0.181(6) Uani 1 1 d . . . . .
H10A H 0.964413 0.764910 0.211089 0.271 Uiso 1 1 calc GR . . . .
H10B H 0.984698 0.657874 0.265187 0.271 Uiso 1 1 calc GR . . . .
H10C H 0.913137 0.743418 0.309051 0.271 Uiso 1 1 calc GR . . . .
Y1 Y 0.04570(15) 0.03623(12) 0.52452(9) 0.0789(4) Uani 0.5 1 d . . P C 1
O1 O 0.0881(11) 0.1815(8) 0.4337(7) 0.096(4) Uani 0.5 1 d . . P C 1
O2 O 0.1546(11) 0.1612(8) 0.5564(7) 0.099(4) Uani 0.5 1 d . . P C 1
N35 N 0.1450(12) 0.2125(12) 0.4866(10) 0.089(4) Uani 0.5 1 d . . P C 1
O3 O 0.1806(11) 0.2903(9) 0.4712(9) 0.116(5) Uani 0.5 1 d . . P C 1
O5 O -0.1191(13) 0.1596(8) 0.5579(8) 0.104(4) Uani 0.5 1 d . . P C 1
N18 N 0.0521(8) 0.4627(8) 0.3539(7) 0.176(5) Uani 1 1 d . . . . .
O4 O -0.1541(14) 0.0825(11) 0.4692(12) 0.098(4) Uani 0.5 1 d . . P C 1
O6 O -0.2892(13) 0.1965(11) 0.4982(10) 0.127(5) Uani 0.5 1 d . . P C 1
N36 N -0.1921(16) 0.1434(14) 0.5040(12) 0.096(5) Uani 0.5 1 d . . P C 1
O7 O -0.0622(17) -0.0414(19) 0.6311(10) 0.107(8) Uani 0.5 1 d D . P C 1
O8 O 0.0354(13) 0.0311(12) 0.6816(8) 0.118(4) Uani 0.5 1 d D . P C 1
N37 N -0.0339(11) -0.0345(9) 0.6998(11) 0.109(6) Uani 0.5 1 d D . P C 1
O9 O -0.0555(13) -0.0727(9) 0.7741(8) 0.131(6) Uani 0.5 1 d D . P C 1
C14 C 0.3237(16) 0.1015(10) 0.4474(8) 0.090(5) Uani 0.5 1 d D U P B 2
H14A H 0.401575 0.059131 0.446969 0.135 Uiso 0.5 1 calc GR . P B 2
H14B H 0.256355 0.064488 0.445532 0.135 Uiso 0.5 1 calc GR . P B 2
H14C H 0.312220 0.128826 0.499672 0.135 Uiso 0.5 1 calc GR . P B 2
C13A C 0.4171(14) 0.1721(9) 0.3539(8) 0.066(3) Uani 0.5 1 d D U P B 3
C14A C 0.4891(14) 0.0996(10) 0.4175(9) 0.086(5) Uani 0.5 1 d D U P B 3
H14D H 0.506405 0.038121 0.397570 0.129 Uiso 0.5 1 calc GR . P B 3
H14E H 0.441569 0.090762 0.472859 0.129 Uiso 0.5 1 calc GR . P B 3
H14F H 0.566353 0.122691 0.423724 0.129 Uiso 0.5 1 calc GR . P B 3
C15 C 0.609(2) -0.0102(16) 0.2971(15) 0.103(6) Uani 0.5 1 d . U P D 2
N40 N 0.5514(17) -0.0453(13) 0.3549(11) 0.120(6) Uani 0.5 1 d . U P D 2
C16 C 0.672(2) 0.0350(19) 0.2225(14) 0.116(7) Uani 0.5 1 d . U P D 2
H16A H 0.682299 0.100318 0.228323 0.174 Uiso 0.5 1 calc GR . P D 2
H16B H 0.624962 0.037955 0.173106 0.174 Uiso 0.5 1 calc GR . P D 2
H16C H 0.752707 -0.001971 0.214178 0.174 Uiso 0.5 1 calc GR . P D 2
O10 O 0.2520(11) -0.0131(10) 0.4706(8) 0.109(4) Uani 0.5 1 d . . P C 1
O12 O 0.3751(14) -0.1313(10) 0.5315(9) 0.124(5) Uani 0.5 1 d . . P C 1
N38 N 0.2780(17) -0.0812(13) 0.5320(11) 0.099(5) Uani 0.5 1 d . . P C 1
O11 O 0.2010(14) -0.0829(11) 0.5919(10) 0.115(5) Uani 0.5 1 d . . P C 1
O14 O 0.062(4) 0.034(4) 0.379(2) 0.27(2) Uani 0.5 1 d . U P C 1
O13 O 0.0167(17) -0.1090(12) 0.4714(11) 0.139(5) Uani 0.5 1 d . U P C 1
O15 O 0.0188(15) -0.1222(12) 0.3428(10) 0.137(5) Uani 0.5 1 d . U P C 1
N39 N 0.0240(17) -0.0663(16) 0.3913(12) 0.118(6) Uani 0.5 1 d . U P C 1
C18 C 0.259(2) -0.0600(16) 0.0290(15) 0.145(10) Uani 0.65 1 d . U P E 1
H18A H 0.307163 -0.099970 -0.008944 0.218 Uiso 0.65 1 calc GR . P E 1
H18B H 0.214875 -0.100814 0.074656 0.218 Uiso 0.65 1 calc GR . P E 1
H18C H 0.314347 -0.027010 0.054034 0.218 Uiso 0.65 1 calc GR . P E 1
C17A C 0.124(5) -0.028(4) 0.075(4) 0.174(18) Uani 0.35 1 d . U P F 2
N41 N 0.1006(19) 0.0759(13) -0.0758(12) 0.188(8) Uani 0.65 1 d . U P E 1
N40A N 0.669(3) -0.1014(15) 0.3316(14) 0.156(8) Uani 0.5 1 d . U P G 3
C15A C 0.711(3) -0.049(2) 0.2857(18) 0.138(9) Uani 0.5 1 d . U P G 3
C16A C 0.768(3) 0.024(2) 0.227(2) 0.206(16) Uani 0.5 1 d . U P G 3
H16D H 0.833035 -0.006027 0.191601 0.309 Uiso 0.5 1 calc GR . P G 3
H16E H 0.802359 0.064306 0.259456 0.309 Uiso 0.5 1 calc GR . P G 3
H16F H 0.706542 0.064234 0.190875 0.309 Uiso 0.5 1 calc GR . P G 3
C17 C 0.158(2) 0.0227(15) -0.0278(13) 0.134(6) Uani 0.65 1 d . U P E 1
N27A N 0.469(3) 0.0942(14) 0.1546(14) 0.178(12) Uani 0.5 1 d . . P A 1
N26A N 0.428(2) 0.1749(12) 0.1374(16) 0.094(7) Uani 0.5 1 d . . P A 1
C18A C 0.066(6) -0.011(4) 0.123(4) 0.34(5) Uani 0.35 1 d . U P F 2
H17A H 0.059462 -0.078644 0.145678 0.509 Uiso 0.35 1 d R . P F 2
H17B H 0.013602 0.012336 0.075438 0.509 Uiso 0.35 1 d R . P F 2
H18D H 0.039932 0.026996 0.168278 0.509 Uiso 0.35 1 d R . P F 2
N41A N 0.204(3) -0.042(3) 0.048(2) 0.114(11) Uani 0.35 1 d . U P F 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 N1 2.107(4) 2_665 ?
Ni1 N1 2.114(5) . ?
Ni1 N4 2.096(4) . ?
Ni1 N7 2.106(5) . ?
Ni1 N10 2.120(5) . ?
Ni1 N13 2.104(5) . ?
Ni2 N28 2.029(5) . ?
Ni2 N29 2.077(6) . ?
Ni2 N4 2.157(5) . ?
Ni2 N13 2.156(5) . ?
Ni2 N16 2.047(5) . ?
Ni2 N19 2.048(5) . ?
Ni3 N30 2.049(5) . ?
Ni3 N1 2.172(4) . ?
Ni3 N7 2.134(5) . ?
Ni3 N10 2.130(4) 2_665 ?
Ni3 N22 2.049(5) . ?
Ni3 N25 2.043(5) . ?
Ni4 N32 2.045(6) . ?
Ni4 N31 2.057(6) . ?
Ni4 N10 2.157(5) . ?
Ni4 N13 2.146(5) . ?
Ni4 N19 2.055(5) . ?
Ni4 N22 2.076(5) 2_665 ?
Ni5 N33 2.052(6) . ?
Ni5 N34 2.054(5) . ?
Ni5 N4 2.144(5) . ?
Ni5 N7 2.160(4) . ?
Ni5 N16 2.052(6) . ?
Ni5 N25 2.049(6) . ?
N28 C1 1.129(8) . ?
N32 C9 1.092(8) . ?
N31 C7 1.110(8) . ?
N29 C3 1.100(9) . ?
N33 C11 1.122(8) . ?
N34 C13 1.116(11) . ?
N34 C13A 1.259(13) . ?
N30 C5 1.107(7) . ?
N1 N2 1.222(7) . ?
N2 N3 1.131(7) . ?
N4 N5 1.223(7) . ?
N5 N6 1.129(8) . ?
N7 N8 1.225(7) . ?
N8 N9 1.140(7) . ?
N10 N11 1.223(7) . ?
N11 N12 1.123(8) . ?
N13 N14 1.219(7) . ?
N14 N15 1.149(8) . ?
N16 N17 1.176(8) . ?
N17 N18 1.132(9) . ?
N19 N20 1.188(7) . ?
N20 N21 1.144(8) . ?
N22 N23 1.171(7) . ?
N23 N24 1.143(8) . ?
N25 N26 1.176(4) . ?
N25 N26A 1.161(18) . ?
N26 N27 1.149(4) . ?
C1 C2 1.458(9) . ?
C13 C14 1.495(9) . ?
C6 C5 1.475(9) . ?
C12 C11 1.458(10) . ?
C4 C3 1.477(11) . ?
C8 C7 1.464(10) . ?
C9 C10 1.473(11) . ?
Y1 Y1 1.868(3) 2_556 ?
Y1 O1 2.368(11) . ?
Y1 O5 2.442(12) . ?
Y1 O4 2.418(16) . ?
Y1 O4 1.923(16) 2_556 ?
Y1 O7 2.19(2) . ?
Y1 O10 2.416(12) . ?
Y1 O11 2.412(15) . ?
Y1 O14 2.05(5) 2_556 ?
Y1 O14 2.32(4) . ?
Y1 O13 1.172(17) 2_556 ?
Y1 N39 1.587(18) 2_556 ?
O1 N35 1.282(16) . ?
O2 N35 1.216(17) . ?
N35 O3 1.204(15) . ?
O5 N36 1.312(19) . ?
O5 O13 1.348(18) 2_556 ?
O5 N39 1.70(2) 2_556 ?
O4 N36 1.13(2) . ?
O4 O10 1.678(19) 2_556 ?
O4 N38 1.38(2) 2_556 ?
O4 O11 1.150(18) 2_556 ?
O6 N36 1.22(2) . ?
O6 O12 1.586(19) 2_556 ?
O6 N38 1.79(2) 2_556 ?
N36 N38 1.61(2) 2_556 ?
O7 N37 1.198(16) . ?
O7 O14 0.17(6) 2_556 ?
O7 N39 1.62(4) 2_556 ?
O8 N37 1.268(14) . ?
O8 O15 1.353(18) 2_556 ?
O8 N39 1.37(2) 2_556 ?
N37 O9 1.225(14) . ?
N37 O14 1.33(4) 2_556 ?
N37 N39 1.85(3) 2_556 ?
C13A C14A 1.502(9) . ?
C15 N40 1.14(2) . ?
C15 C16 1.41(3) . ?
O10 N38 1.264(18) . ?
O12 N38 1.203(19) . ?
N38 O11 1.217(19) . ?
O14 N39 1.53(5) . ?
O13 N39 1.31(2) . ?
O15 N39 1.228(19) . ?
C18 C17 1.70(3) . ?
C17A C18A 1.00(7) . ?
C17A N41A 0.96(5) . ?
N41 C17 1.14(2) . ?
N40A C15A 1.06(3) . ?
C15A C16A 1.44(4) . ?
N27A N26A 1.17(2) . ?
C18A N41A 1.91(6) . ?

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 Ni1 N1 82.1(2) 2_665 . ?
N1 Ni1 N10 96.14(18) . . ?
N1 Ni1 N10 82.63(17) 2_665 . ?
N4 Ni1 N1 178.8(2) . 2_665 ?
N4 Ni1 N1 97.32(18) . . ?
N4 Ni1 N7 83.43(18) . . ?
N4 Ni1 N10 96.46(18) . . ?
N4 Ni1 N13 83.95(19) . . ?
N7 Ni1 N1 97.47(18) . 2_665 ?
N7 Ni1 N1 83.47(18) . . ?
N7 Ni1 N10 179.6(2) . . ?
N13 Ni1 N1 96.68(18) . 2_665 ?
N13 Ni1 N1 178.69(19) . . ?
N13 Ni1 N7 96.41(19) . . ?
N13 Ni1 N10 83.98(19) . . ?
N28 Ni2 N29 89.6(2) . . ?
N28 Ni2 N4 94.5(2) . . ?
N28 Ni2 N13 171.5(2) . . ?
N28 Ni2 N16 94.3(2) . . ?
N28 Ni2 N19 93.1(2) . . ?
N29 Ni2 N4 169.8(2) . . ?
N29 Ni2 N13 95.8(2) . . ?
N13 Ni2 N4 81.26(18) . . ?
N16 Ni2 N29 90.2(2) . . ?
N16 Ni2 N4 80.1(2) . . ?
N16 Ni2 N13 92.22(19) . . ?
N16 Ni2 N19 169.5(2) . . ?
N19 Ni2 N29 97.2(2) . . ?
N19 Ni2 N4 91.9(2) . . ?
N19 Ni2 N13 79.76(19) . . ?
N30 Ni3 N1 172.5(2) . . ?
N30 Ni3 N7 92.6(2) . . ?
N30 Ni3 N10 95.39(19) . 2_665 ?
N30 Ni3 N22 94.9(2) . . ?
N7 Ni3 N1 81.44(18) . . ?
N10 Ni3 N1 80.86(17) 2_665 . ?
N10 Ni3 N7 96.32(18) 2_665 . ?
N22 Ni3 N1 91.00(19) . . ?
N22 Ni3 N7 172.44(19) . . ?
N22 Ni3 N10 82.17(19) . 2_665 ?
N25 Ni3 N30 92.4(2) . . ?
N25 Ni3 N1 91.14(19) . . ?
N25 Ni3 N7 81.0(2) . . ?
N25 Ni3 N10 171.88(19) . 2_665 ?
N25 Ni3 N22 99.5(2) . . ?
N32 Ni4 N31 93.6(2) . . ?
N32 Ni4 N10 94.9(2) . . ?
N32 Ni4 N13 170.9(2) . . ?
N32 Ni4 N19 91.8(2) . . ?
N32 Ni4 N22 95.7(2) . 2_665 ?
N31 Ni4 N10 167.8(2) . . ?
N31 Ni4 N13 90.8(2) . . ?
N31 Ni4 N22 89.5(2) . 2_665 ?
N13 Ni4 N10 82.06(19) . . ?
N19 Ni4 N31 96.0(2) . . ?
N19 Ni4 N10 92.51(19) . . ?
N19 Ni4 N13 79.84(19) . . ?
N19 Ni4 N22 170.4(2) . 2_665 ?
N22 Ni4 N10 80.92(19) 2_665 . ?
N22 Ni4 N13 92.25(19) 2_665 . ?
N33 Ni5 N34 90.4(2) . . ?
N33 Ni5 N4 170.0(2) . . ?
N33 Ni5 N7 97.4(2) . . ?
N34 Ni5 N4 92.4(2) . . ?
N34 Ni5 N7 169.5(2) . . ?
N4 Ni5 N7 81.03(17) . . ?
N16 Ni5 N33 89.8(2) . . ?
N16 Ni5 N34 96.7(2) . . ?
N16 Ni5 N4 80.4(2) . . ?
N16 Ni5 N7 90.30(19) . . ?
N25 Ni5 N33 97.3(2) . . ?
N25 Ni5 N34 91.9(2) . . ?
N25 Ni5 N4 92.1(2) . . ?
N25 Ni5 N7 80.24(19) . . ?
N25 Ni5 N16 168.77(19) . . ?
C1 N28 Ni2 172.4(6) . . ?
C9 N32 Ni4 172.2(6) . . ?
C7 N31 Ni4 165.6(6) . . ?
C3 N29 Ni2 157.3(7) . . ?
C11 N33 Ni5 157.6(6) . . ?
C13 N34 Ni5 158.6(11) . . ?
C13A N34 Ni5 150.5(9) . . ?
C5 N30 Ni3 168.1(5) . . ?
Ni1 N1 Ni1 97.9(2) 2_665 . ?
Ni1 N1 Ni3 97.81(19) 2_665 . ?
Ni1 N1 Ni3 96.83(19) . . ?
N2 N1 Ni1 124.7(4) . 2_665 ?
N2 N1 Ni1 121.9(4) . . ?
N2 N1 Ni3 112.1(4) . . ?
N3 N2 N1 177.6(6) . . ?
Ni1 N4 Ni2 97.5(2) . . ?
Ni1 N4 Ni5 98.2(2) . . ?
Ni5 N4 Ni2 96.19(19) . . ?
N5 N4 Ni1 127.2(4) . . ?
N5 N4 Ni2 116.5(4) . . ?
N5 N4 Ni5 115.5(4) . . ?
N6 N5 N4 177.6(7) . . ?
Ni1 N7 Ni3 98.3(2) . . ?
Ni1 N7 Ni5 97.4(2) . . ?
Ni3 N7 Ni5 95.8(2) . . ?
N8 N7 Ni1 124.6(4) . . ?
N8 N7 Ni3 121.6(4) . . ?
N8 N7 Ni5 113.3(4) . . ?
N9 N8 N7 178.4(7) . . ?
Ni1 N10 Ni3 98.69(19) . 2_665 ?
Ni1 N10 Ni4 96.57(19) . . ?
Ni3 N10 Ni4 95.57(19) 2_665 . ?
N11 N10 Ni1 122.8(4) . . ?
N11 N10 Ni3 119.6(4) . 2_665 ?
N11 N10 Ni4 117.9(4) . . ?
N12 N11 N10 177.9(7) . . ?
Ni1 N13 Ni2 97.3(2) . . ?
Ni1 N13 Ni4 97.4(2) . . ?
Ni4 N13 Ni2 96.8(2) . . ?
N14 N13 Ni1 125.5(4) . . ?
N14 N13 Ni2 116.9(4) . . ?
N14 N13 Ni4 117.4(4) . . ?
N15 N14 N13 177.6(7) . . ?
Ni2 N16 Ni5 102.7(3) . . ?
N17 N16 Ni2 126.1(5) . . ?
N17 N16 Ni5 127.2(5) . . ?
N18 N17 N16 179.7(10) . . ?
Ni2 N19 Ni4 103.3(2) . . ?
N20 N19 Ni2 127.1(4) . . ?
N20 N19 Ni4 129.5(5) . . ?
N21 N20 N19 178.4(9) . . ?
Ni3 N22 Ni4 100.7(2) . 2_665 ?
N23 N22 Ni3 123.7(5) . . ?
N23 N22 Ni4 116.1(4) . 2_665 ?
N24 N23 N22 178.9(9) . . ?
Ni3 N25 Ni5 102.3(2) . . ?
N26 N25 Ni3 123.7(14) . . ?
N26 N25 Ni5 117.7(13) . . ?
N26A N25 Ni3 128.1(14) . . ?
N26A N25 Ni5 129.4(14) . . ?
N27 N26 N25 175(2) . . ?
N28 C1 C2 177.9(8) . . ?
N34 C13 C14 169.6(18) . . ?
N30 C5 C6 178.1(9) . . ?
N31 C7 C8 178.2(9) . . ?
N32 C9 C10 178.3(12) . . ?
N33 C11 C12 178.4(9) . . ?
N29 C3 C4 177.2(12) . . ?
Y1 Y1 O1 113.6(3) 2_556 . ?
Y1 Y1 O5 98.5(4) 2_556 . ?
Y1 Y1 O4 79.2(5) 2_556 2_556 ?
Y1 Y1 O4 51.4(4) 2_556 . ?
Y1 Y1 O7 74.3(5) 2_556 . ?
Y1 Y1 O10 102.1(3) 2_556 . ?
Y1 Y1 O11 103.2(4) 2_556 . ?
Y1 Y1 O14 72.6(11) 2_556 2_556 ?
Y1 Y1 O14 57.3(12) 2_556 . ?
O1 Y1 O5 73.9(4) . . ?
O1 Y1 O4 82.6(5) . . ?
O1 Y1 O10 80.1(4) . . ?
O1 Y1 O11 123.7(5) . . ?
O4 Y1 O1 123.4(5) 2_556 . ?
O4 Y1 O5 162.1(6) 2_556 . ?
O4 Y1 O5 50.0(5) . . ?
O4 Y1 O4 130.6(4) 2_556 . ?
O4 Y1 O7 85.6(7) 2_556 . ?
O4 Y1 O10 43.7(6) 2_556 . ?
O4 Y1 O11 28.0(6) 2_556 . ?
O4 Y1 O14 83.9(12) 2_556 . ?
O4 Y1 O14 87.2(13) 2_556 2_556 ?
O7 Y1 O1 150.5(6) . . ?
O7 Y1 O5 76.8(6) . . ?
O7 Y1 O4 81.5(5) . . ?
O7 Y1 O10 127.4(6) . . ?
O7 Y1 O11 78.5(5) . . ?
O7 Y1 O14 131.6(17) . . ?
O10 Y1 O5 151.7(4) . . ?
O10 Y1 O4 137.5(6) . . ?
O11 Y1 O5 141.1(5) . . ?
O11 Y1 O4 151.5(6) . . ?
O11 Y1 O10 50.7(4) . . ?
O14 Y1 O1 64.2(13) . . ?
O14 Y1 O1 149.2(13) 2_556 . ?
O14 Y1 O5 110.0(11) . . ?
O14 Y1 O5 75.3(13) 2_556 . ?
O14 Y1 O4 78.9(12) 2_556 . ?
O14 Y1 O4 70.6(11) . . ?
O14 Y1 O7 2.6(14) 2_556 . ?
O14 Y1 O10 66.9(11) . . ?
O14 Y1 O10 129.5(13) 2_556 . ?
O14 Y1 O11 80.9(12) 2_556 . ?
O14 Y1 O11 108.9(11) . . ?
O14 Y1 O14 129.9(9) 2_556 . ?
O13 Y1 Y1 106.0(9) 2_556 2_556 ?
O13 Y1 O1 58.8(8) 2_556 . ?
O13 Y1 O5 15.3(8) 2_556 . ?
O13 Y1 O4 173.3(10) 2_556 2_556 ?
O13 Y1 O4 54.8(10) 2_556 . ?
O13 Y1 O7 91.8(10) 2_556 . ?
O13 Y1 O10 136.8(9) 2_556 . ?
O13 Y1 O11 145.3(10) 2_556 . ?
O13 Y1 O14 102.5(14) 2_556 . ?
O13 Y1 O14 90.4(14) 2_556 2_556 ?
O13 Y1 N39 54.1(10) 2_556 2_556 ?
N39 Y1 Y1 111.4(7) 2_556 2_556 ?
N39 Y1 O1 105.9(9) 2_556 . ?
N39 Y1 O5 43.7(8) 2_556 . ?
N39 Y1 O4 120.4(9) 2_556 2_556 ?
N39 Y1 O4 83.1(8) 2_556 . ?
N39 Y1 O7 47.5(10) 2_556 . ?
N39 Y1 O10 139.0(8) 2_556 . ?
N39 Y1 O11 97.8(8) 2_556 . ?
N39 Y1 O14 152.6(13) 2_556 . ?
N39 Y1 O14 47.6(13) 2_556 2_556 ?
N35 O1 Y1 97.1(10) . . ?
N35 O2 Y1 94.9(10) . . ?
O1 N35 Y1 56.2(8) . . ?
O2 N35 Y1 59.7(9) . . ?
O2 N35 O1 115.9(15) . . ?
O3 N35 Y1 176.2(12) . . ?
O3 N35 O1 123.0(17) . . ?
O3 N35 O2 121.0(16) . . ?
N36 O5 Y1 94.5(12) . . ?
N36 O5 O13 97.0(16) . 2_556 ?
N36 O5 N39 119.3(15) . 2_556 ?
O13 O5 Y1 13.3(7) 2_556 . ?
O13 O5 N39 49.2(9) 2_556 2_556 ?
N39 O5 Y1 40.3(7) 2_556 . ?
Y1 O4 Y1 49.4(4) 2_556 . ?
N36 O4 Y1 101.2(15) . . ?
N36 O4 Y1 144.7(17) . 2_556 ?
N36 O4 O10 89.7(14) . 2_556 ?
N36 O4 N38 79.0(16) . 2_556 ?
N36 O4 O11 115(2) . 2_556 ?
O10 O4 Y1 84.0(8) 2_556 2_556 ?
O10 O4 Y1 108.4(9) 2_556 . ?
N38 O4 Y1 155.9(14) 2_556 . ?
N38 O4 Y1 119.2(13) 2_556 2_556 ?
N38 O4 O10 47.6(9) 2_556 2_556 ?
O11 O4 Y1 100.4(15) 2_556 2_556 ?
O11 O4 Y1 139.0(16) 2_556 . ?
O11 O4 O10 91.9(13) 2_556 2_556 ?
O11 O4 N38 56.7(12) 2_556 2_556 ?
N36 O6 O12 102.1(15) . 2_556 ?
N36 O6 N38 61.0(12) . 2_556 ?
O12 O6 N38 41.2(8) 2_556 2_556 ?
Y1 N36 Y1 37.7(3) . 2_556 ?
O5 N36 Y1 94.1(12) . 2_556 ?
O5 N36 Y1 58.3(10) . . ?
O5 N36 N38 155.0(16) . 2_556 ?
O4 N36 Y1 56.0(13) . . ?
O4 N36 Y1 22.4(11) . 2_556 ?
O4 N36 O5 114(2) . . ?
O4 N36 O6 130(2) . . ?
O4 N36 N38 57.3(14) . 2_556 ?
O6 N36 Y1 148.9(15) . 2_556 ?
O6 N36 Y1 173.4(16) . . ?
O6 N36 O5 116(2) . . ?
O6 N36 N38 77.2(13) . 2_556 ?
N38 N36 Y1 109.3(14) 2_556 . ?
N38 N36 Y1 71.8(12) 2_556 2_556 ?
Y1 O7 Y1 46.8(4) . 2_556 ?
N37 O7 Y1 113.3(17) . . ?
N37 O7 Y1 158.9(17) . 2_556 ?
N37 O7 N39 80.4(16) . 2_556 ?
O14 O7 Y1 33(10) 2_556 . ?
O14 O7 Y1 33(10) 2_556 2_556 ?
O14 O7 N37 136(10) 2_556 . ?
O14 O7 N39 55(10) 2_556 2_556 ?
N39 O7 Y1 86.2(11) 2_556 2_556 ?
N39 O7 Y1 46.2(9) 2_556 . ?
N37 O8 Y1 94.6(10) . . ?
N37 O8 O15 117.0(12) . 2_556 ?
N37 O8 N39 88.7(14) . 2_556 ?
O15 O8 Y1 81.0(9) 2_556 . ?
O15 O8 N39 53.6(10) 2_556 2_556 ?
N39 O8 Y1 35.3(9) 2_556 . ?
O7 N37 Y1 44.2(14) . . ?
O7 N37 O8 102.8(19) . . ?
O7 N37 O9 137(2) . . ?
O7 N37 O14 5(3) . 2_556 ?
O7 N37 N39 59.8(16) . 2_556 ?
O8 N37 Y1 59.5(9) . . ?
O8 N37 O14 98(3) . 2_556 ?
O8 N37 N39 47.9(9) . 2_556 ?
O9 N37 Y1 172.3(6) . . ?
O9 N37 O8 120.4(17) . . ?
O9 N37 O14 142(3) . 2_556 ?
O9 N37 N39 156.2(13) . 2_556 ?
O14 N37 Y1 40(2) 2_556 . ?
O14 N37 N39 55(2) 2_556 2_556 ?
N39 N37 Y1 30.1(7) 2_556 . ?
N34 C13A C14A 169.8(16) . . ?
N40 C15 C16 176(3) . . ?
O4 O10 Y1 52.3(7) 2_556 . ?
N38 O10 Y1 97.0(11) . . ?
N38 O10 O4 53.6(10) . 2_556 ?
N38 O12 O6 78.6(13) . 2_556 ?
O4 N38 Y1 35.9(9) 2_556 . ?
O4 N38 O6 83.7(12) 2_556 2_556 ?
O4 N38 N36 43.8(9) 2_556 2_556 ?
O6 N38 Y1 117.7(10) 2_556 . ?
N36 N38 Y1 76.0(11) 2_556 . ?
N36 N38 O6 41.8(9) 2_556 2_556 ?
O10 N38 Y1 57.0(9) . . ?
O10 N38 O4 78.8(13) . 2_556 ?
O10 N38 O6 112.1(14) . 2_556 ?
O10 N38 N36 88.6(13) . 2_556 ?
O12 N38 Y1 177.0(15) . . ?
O12 N38 O4 142.8(19) . 2_556 ?
O12 N38 O6 60.2(12) . 2_556 ?
O12 N38 N36 101.9(17) . 2_556 ?
O12 N38 O10 121.1(18) . . ?
O12 N38 O11 125.7(18) . . ?
O11 N38 Y1 56.5(10) . . ?
O11 N38 O4 52.2(11) . 2_556 ?
O11 N38 O6 105.4(14) . 2_556 ?
O11 N38 N36 84.5(15) . 2_556 ?
O11 N38 O10 112.8(17) . . ?
O4 O11 Y1 51.6(12) 2_556 . ?
O4 O11 N38 71.1(14) 2_556 . ?
N38 O11 Y1 98.6(12) . . ?
Y1 O14 Y1 50.1(9) 2_556 . ?
O7 O14 Y1 145(10) 2_556 . ?
O7 O14 Y1 145(10) 2_556 2_556 ?
O7 O14 N37 39(10) 2_556 2_556 ?
O7 O14 N39 119(10) 2_556 . ?
N37 O14 Y1 162(3) 2_556 . ?
N37 O14 Y1 116(3) 2_556 2_556 ?
N37 O14 N39 80(3) 2_556 . ?
N39 O14 Y1 50.1(16) . 2_556 ?
N39 O14 Y1 94(2) . . ?
Y1 O13 Y1 46.8(7) 2_556 . ?
Y1 O13 O5 151.4(15) 2_556 2_556 ?
Y1 O13 N39 79.4(14) 2_556 . ?
O5 O13 Y1 116.0(12) 2_556 . ?
N39 O13 Y1 93.5(13) . . ?
N39 O13 O5 79.5(14) . 2_556 ?
O8 O15 Y1 68.6(9) 2_556 2_556 ?
N39 O15 Y1 22.9(11) . 2_556 ?
N39 O15 O8 63.9(13) . 2_556 ?
Y1 N39 Y1 37.5(5) 2_556 . ?
Y1 N39 O5 96.0(11) 2_556 2_556 ?
Y1 N39 O7 86.3(12) 2_556 2_556 ?
Y1 N39 N37 114.2(13) 2_556 2_556 ?
O5 N39 Y1 88.5(9) 2_556 . ?
O5 N39 N37 137.9(13) 2_556 2_556 ?
O7 N39 Y1 59.4(8) 2_556 . ?
O7 N39 O5 120.9(14) 2_556 2_556 ?
O7 N39 N37 39.8(8) 2_556 2_556 ?
O8 N39 Y1 126.4(15) 2_556 . ?
O8 N39 Y1 114.7(15) 2_556 2_556 ?
O8 N39 O5 144.7(18) 2_556 2_556 ?
O8 N39 O7 79.9(14) 2_556 2_556 ?
O8 N39 N37 43.4(9) 2_556 2_556 ?
O8 N39 O14 85(2) 2_556 . ?
N37 N39 Y1 97.9(11) 2_556 . ?
O14 N39 Y1 82.3(18) . 2_556 ?
O14 N39 Y1 54.2(15) . . ?
O14 N39 O5 118(2) . 2_556 ?
O14 N39 O7 5.3(17) . 2_556 ?
O14 N39 N37 45.1(16) . 2_556 ?
O13 N39 Y1 46.5(10) . 2_556 ?
O13 N39 Y1 59.3(11) . . ?
O13 N39 O5 51.3(11) . 2_556 ?
O13 N39 O7 118.3(17) . 2_556 ?
O13 N39 O8 147(2) . 2_556 ?
O13 N39 N37 157.1(19) . 2_556 ?
O13 N39 O14 113(2) . . ?
O15 N39 Y1 170.7(17) . . ?
O15 N39 Y1 139.5(19) . 2_556 ?
O15 N39 O5 83.1(16) . 2_556 ?
O15 N39 O7 128.8(18) . 2_556 ?
O15 N39 O8 62.5(12) . 2_556 ?
O15 N39 N37 91.0(14) . 2_556 ?
O15 N39 O14 134(2) . . ?
O15 N39 O13 112(2) . . ?
N41A C17A C18A 154(10) . . ?
N40A C15A C16A 177(3) . . ?
N41 C17 C18 170(2) . . ?
N25 N26A N27A 177(3) . . ?
C17A C18A N41A 13(5) . . ?
C17A N41A C18A 13(5) . . ?

_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_ren-kj-176
_database_code_depnum_ccdc_archive 'CCDC 1864766'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'N5 O15 Tb, C28 H42 N68 Ni10, 4(C2 H3 N), 2(O)'
_chemical_formula_sum            'C36 H54 N77 Ni10 O17 Tb'
_chemical_formula_weight         2583.58
_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'
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'
Tb Tb -0.1723 4.1537 '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                   11.160(2)
_cell_length_b                   19.509(4)
_cell_length_c                   23.698(4)
_cell_angle_alpha                106.432(4)
_cell_angle_beta                 91.339(4)
_cell_angle_gamma                94.085(4)
_cell_volume                     4931.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6659
_cell_measurement_temperature    173.15(2)
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.183
_shelx_estimated_absorpt_T_max   0.741
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.6994.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            60571
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.599
_diffrn_ambient_temperature      173.15(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART APEX2 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10656
_reflns_number_total             19380
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    ?
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1287
_refine_ls_number_reflns         19380
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.017
_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)+(0.0527P)²+17.2013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N65-C21
 1.12 with sigma of 0.01
 C21-C22
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Riding coordinates:
 C22(H22A,H22B,H22C)
4.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C28(H28A,H28B,H28C),
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C), C12(H12A,H12B,H12C),
  C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C4(H4A,H4B,
 H4C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C33(H33A,
 H33B,H33C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_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
Tb1 Tb 0.15354(4) 0.24608(3) 0.72240(2) 0.05111(16) Uani 1 1 d . . . . .
Ni1 Ni 0.34958(7) 0.29961(4) 0.21806(4) 0.0189(2) Uani 1 1 d . . . . .
Ni3 Ni 0.50039(8) 0.16470(5) 0.21469(4) 0.0209(2) Uani 1 1 d . . . . .
Ni4 Ni 0.49904(8) 0.22763(5) 0.10501(4) 0.0232(2) Uani 1 1 d . . . . .
Ni2 Ni 0.34488(7) 0.23274(4) 0.32672(4) 0.0196(2) Uani 1 1 d . . . . .
Ni7 Ni 0.19809(8) 0.36951(5) 0.33091(4) 0.0219(2) Uani 1 1 d . . . . .
Ni5 Ni 0.35498(8) 0.36559(5) 0.10875(4) 0.0254(2) Uani 1 1 d . . . . .
Ni6 Ni 0.20216(8) 0.43573(5) 0.22113(4) 0.0257(2) Uani 1 1 d . . . . .
Ni8 Ni 0.19963(8) 0.30573(5) 0.44082(4) 0.0265(2) Uani 1 1 d . . . . .
Ni10 Ni 0.48808(8) 0.09496(5) 0.32148(4) 0.0261(2) Uani 1 1 d . . . . .
Ni9 Ni 0.33505(9) 0.16416(5) 0.43474(4) 0.0288(2) Uani 1 1 d . . . . .
N13 N 0.3791(5) 0.3998(3) 0.2022(3) 0.0222(14) Uani 1 1 d . . . . .
N7 N 0.5263(5) 0.2667(3) 0.1998(2) 0.0198(13) Uani 1 1 d . . . . .
N4 N 0.3731(5) 0.3322(3) 0.3104(2) 0.0178(13) Uani 1 1 d . . . . .
N1 N 0.3214(5) 0.1990(3) 0.2334(2) 0.0175(13) Uani 1 1 d . . . . .
N10 N 0.3245(5) 0.2629(3) 0.1256(2) 0.0198(13) Uani 1 1 d . . . . .
N19 N 0.5195(5) 0.1996(3) 0.3084(3) 0.0192(13) Uani 1 1 d . . . . .
N52 N 0.4535(5) 0.0691(3) 0.2318(3) 0.0258(14) Uani 1 1 d . . . . .
N16 N 0.1743(5) 0.3326(3) 0.2364(3) 0.0199(13) Uani 1 1 d . . . . .
N8 N 0.6206(5) 0.3051(3) 0.2165(3) 0.0265(14) Uani 1 1 d . . . . .
N22 N 0.1697(5) 0.2667(3) 0.3454(3) 0.0206(13) Uani 1 1 d . . . . .
N34 N 0.5263(5) 0.3310(3) 0.0979(3) 0.0265(15) Uani 1 1 d . . . . .
N23 N 0.0751(6) 0.2294(3) 0.3314(3) 0.0300(15) Uani 1 1 d . . . . .
N2 N 0.2420(5) 0.1529(3) 0.2083(3) 0.0255(14) Uani 1 1 d . . . . .
N40 N 0.2418(5) 0.4632(3) 0.3108(3) 0.0259(14) Uani 1 1 d . . . . .
N11 N 0.2399(6) 0.2217(3) 0.0980(3) 0.0258(15) Uani 1 1 d . . . . .
N37 N 0.1831(6) 0.3916(3) 0.1306(3) 0.0311(15) Uani 1 1 d . . . . .
N58 N 0.2996(6) 0.3275(3) 0.0210(3) 0.0311(16) Uani 1 1 d . . . . .
N62 N 0.0237(5) 0.3927(3) 0.3426(3) 0.0279(15) Uani 1 1 d . . . . .
N14 N 0.4660(6) 0.4417(3) 0.2255(3) 0.0261(14) Uani 1 1 d . . . . .
N35 N 0.5946(6) 0.3458(3) 0.0640(3) 0.0337(16) Uani 1 1 d . . . . .
O13 O 0.2746(6) 0.3355(3) 0.7977(3) 0.0538(17) Uani 1 1 d . . . . .
N26 N 0.4591(6) 0.3037(4) 0.4471(3) 0.0381(17) Uani 1 1 d . . . . .
N53 N 0.4265(6) 0.0109(4) 0.1983(3) 0.0359(17) Uani 1 1 d . . . . .
N56 N 0.6769(6) 0.2119(4) 0.0889(3) 0.0340(16) Uani 1 1 d . . . . .
N43 N 0.2441(5) 0.4008(3) 0.4200(3) 0.0273(15) Uani 1 1 d . . . . .
N20 N 0.6118(6) 0.2352(3) 0.3322(3) 0.0282(15) Uani 1 1 d . . . . .
N25 N 0.3716(5) 0.2664(3) 0.4181(3) 0.0213(13) Uani 1 1 d . . . . .
N41 N 0.2706(6) 0.5223(4) 0.3420(3) 0.0365(17) Uani 1 1 d . . . . .
N17 N 0.0805(6) 0.2951(3) 0.2154(3) 0.0292(15) Uani 1 1 d . . . . .
N47 N 0.0832(6) 0.1808(4) 0.4697(3) 0.0376(17) Uani 1 1 d . . . . .
N31 N 0.4608(5) 0.1318(3) 0.1249(3) 0.0249(14) Uani 1 1 d . . . . .
N55 N 0.6772(6) 0.1432(3) 0.2058(3) 0.0292(15) Uani 1 1 d . . . . .
N32 N 0.5102(6) 0.0800(4) 0.0959(3) 0.0360(17) Uani 1 1 d . . . . .
N29 N 0.2251(6) 0.0880(3) 0.3194(3) 0.0319(16) Uani 1 1 d . . . . .
N61 N 0.0231(6) 0.4572(3) 0.2214(3) 0.0325(16) Uani 1 1 d . . . . .
N57 N 0.4447(6) 0.1809(3) 0.0178(3) 0.0314(16) Uani 1 1 d . . . . .
N65 N 0.3841(6) 0.1979(4) 0.5228(3) 0.0347(16) Uani 1 1 d D . . . .
N5 N 0.4562(6) 0.3775(4) 0.3372(3) 0.0346(16) Uani 1 1 d . . . . .
N60 N 0.2515(6) 0.5391(4) 0.2208(3) 0.0343(16) Uani 1 1 d . . . . .
N49 N 0.5048(6) 0.1357(3) 0.4120(3) 0.0320(16) Uani 1 1 d . . . . .
N28 N 0.3118(5) 0.1311(3) 0.3398(3) 0.0246(14) Uani 1 1 d . . . . .
N59 N 0.4147(6) 0.4631(4) 0.0980(3) 0.0325(16) Uani 1 1 d . . . . .
N3 N 0.1708(6) 0.1094(4) 0.1855(3) 0.046(2) Uani 1 1 d . . . . .
N64 N 0.2585(6) 0.3500(4) 0.5271(3) 0.0342(16) Uani 1 1 d . . . . .
N68 N 0.6661(6) 0.0740(3) 0.3208(3) 0.0335(16) Uani 1 1 d . . . . .
N67 N 0.4373(7) -0.0092(4) 0.3189(3) 0.0432(19) Uani 1 1 d . . . . .
O15 O 0.4546(7) 0.3797(4) 0.7890(4) 0.078(2) Uani 1 1 d . . . . .
N50 N 0.5910(7) 0.1344(4) 0.4421(3) 0.0430(19) Uani 1 1 d . . . . .
N46 N 0.1672(6) 0.2021(3) 0.4468(3) 0.0327(16) Uani 1 1 d . . . . .
N18 N -0.0057(6) 0.2619(4) 0.1962(3) 0.049(2) Uani 1 1 d . . . . .
N44 N 0.2086(8) 0.4546(4) 0.4518(3) 0.051(2) Uani 1 1 d . . . . .
N66 N 0.2678(6) 0.0647(4) 0.4387(3) 0.0381(17) Uani 1 1 d . . . . .
N15 N 0.5453(6) 0.4804(4) 0.2463(3) 0.0451(19) Uani 1 1 d . . . . .
N63 N 0.0254(6) 0.3252(3) 0.4593(3) 0.0362(17) Uani 1 1 d . . . . .
C1 C 0.7648(7) 0.1181(4) 0.2002(3) 0.0287(18) Uani 1 1 d . . . . .
N21 N 0.6972(6) 0.2676(4) 0.3542(3) 0.047(2) Uani 1 1 d . . . . .
N6 N 0.5304(6) 0.4205(4) 0.3634(4) 0.051(2) Uani 1 1 d . . . . .
C7 C 0.2517(8) 0.3160(4) -0.0239(4) 0.0317(19) Uani 1 1 d . . . . .
O11 O 0.0793(7) 0.1379(4) 0.6488(3) 0.074(2) Uani 1 1 d . . . . .
O12 O 0.1678(7) 0.0890(4) 0.5686(3) 0.077(2) Uani 1 1 d . . . . .
N12 N 0.1647(6) 0.1844(4) 0.0712(4) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.1482(8) 0.3599(5) 0.6936(4) 0.086(3) Uani 1 1 d . . . . .
N24 N -0.0143(7) 0.1945(4) 0.3192(4) 0.052(2) Uani 1 1 d . . . . .
C15 C -0.0639(7) 0.4185(4) 0.3523(3) 0.0306(18) Uani 1 1 d . . . . .
N33 N 0.5525(8) 0.0310(4) 0.0685(4) 0.064(3) Uani 1 1 d . . . . .
C13 C -0.0663(7) 0.4706(4) 0.2052(4) 0.035(2) Uani 1 1 d . . . . .
C19 C 0.3136(8) 0.3721(4) 0.5702(4) 0.034(2) Uani 1 1 d . . . . .
N9 N 0.7082(6) 0.3395(4) 0.2309(4) 0.0463(19) Uani 1 1 d . . . . .
N27 N 0.5368(7) 0.3392(5) 0.4750(4) 0.057(2) Uani 1 1 d . . . . .
O4 O -0.0531(7) 0.2063(4) 0.7471(4) 0.077(2) Uani 1 1 d . . . . .
N51 N 0.6764(8) 0.1353(6) 0.4706(4) 0.079(3) Uani 1 1 d . . . . .
N38 N 0.1014(6) 0.3961(4) 0.0995(3) 0.0366(17) Uani 1 1 d . . . . .
C27 C 0.7572(8) 0.0606(4) 0.3356(4) 0.037(2) Uani 1 1 d . . . . .
N73 N 0.3674(8) 0.3369(5) 0.7685(4) 0.057(2) Uani 1 1 d . . . . .
O10 O 0.2126(7) 0.2003(5) 0.6206(3) 0.083(2) Uani 1 1 d . . . . .
O2 O -0.0050(7) 0.2863(5) 0.6678(4) 0.092(3) Uani 1 1 d . . . . .
N36 N 0.6605(8) 0.3603(4) 0.0321(4) 0.066(3) Uani 1 1 d . . . . .
N72 N 0.1531(9) 0.1379(5) 0.6110(4) 0.064(3) Uani 1 1 d . . . . .
O14 O 0.3640(6) 0.2946(4) 0.7178(4) 0.078(2) Uani 1 1 d . . . . .
C5 C 0.3962(7) 0.1526(4) -0.0258(4) 0.0317(19) Uani 1 1 d . . . . .
N30 N 0.1468(7) 0.0464(4) 0.3017(4) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.1792(9) 0.1769(4) 0.7912(3) 0.085(3) Uani 1 1 d . . . . .
C11 C 0.2750(8) 0.5984(5) 0.2376(4) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.4575(8) 0.5117(4) 0.0873(4) 0.038(2) Uani 1 1 d . . . . .
N71 N 0.2477(11) 0.1359(6) 0.7658(4) 0.084(4) Uani 1 1 d . . . . .
C17 C -0.0668(7) 0.3254(4) 0.4776(4) 0.041(2) Uani 1 1 d . . . . .
O5 O 0.0310(8) 0.3088(5) 0.8022(4) 0.094(3) Uani 1 1 d . . . . .
N42 N 0.3010(8) 0.5788(4) 0.3706(4) 0.066(3) Uani 1 1 d . . . . .
C23 C 0.2162(8) 0.0152(5) 0.4415(4) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.2923(9) 0.1537(5) 0.7209(4) 0.100(3) Uani 1 1 d . . . . .
O3 O 0.0084(10) 0.3870(6) 0.6430(5) 0.119(4) Uani 1 1 d . . . . .
N45 N 0.1773(11) 0.5062(5) 0.4830(4) 0.087(3) Uani 1 1 d . . . . .
C14 C -0.1781(8) 0.4889(5) 0.1827(5) 0.058(3) Uani 1 1 d . . . . .
H14A H -0.198442 0.456425 0.143298 0.087 Uiso 1 1 calc GR . . . .
H14B H -0.168784 0.538408 0.180648 0.087 Uiso 1 1 calc GR . . . .
H14C H -0.242513 0.484061 0.209083 0.087 Uiso 1 1 calc GR . . . .
N54 N 0.3994(9) -0.0444(4) 0.1676(4) 0.070(3) Uani 1 1 d . . . . .
C2 C 0.8773(8) 0.0838(6) 0.1929(5) 0.062(3) Uani 1 1 d . . . . .
H2A H 0.902557 0.077151 0.152481 0.093 Uiso 1 1 calc GR . . . .
H2B H 0.865807 0.037117 0.200638 0.093 Uiso 1 1 calc GR . . . .
H2C H 0.939260 0.114202 0.220572 0.093 Uiso 1 1 calc GR . . . .
C8 C 0.1931(10) 0.3007(5) -0.0807(4) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.249940 0.281761 -0.111039 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.164167 0.344814 -0.086148 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.124800 0.265124 -0.084004 0.093 Uiso 1 1 calc GR . . . .
C3 C 0.7726(7) 0.2146(5) 0.0753(3) 0.038(2) Uani 1 1 d . . . . .
N69 N 0.0517(10) 0.3466(6) 0.6682(5) 0.077(3) Uani 1 1 d . . . . .
C28 C 0.8708(8) 0.0423(6) 0.3562(5) 0.059(3) Uani 1 1 d . . . . .
H28A H 0.936844 0.060754 0.336651 0.089 Uiso 1 1 calc GR . . . .
H28B H 0.870728 -0.009992 0.346894 0.089 Uiso 1 1 calc GR . . . .
H28C H 0.881379 0.063608 0.398865 0.089 Uiso 1 1 calc GR . . . .
N39 N 0.0234(8) 0.4004(6) 0.0697(4) 0.081(3) Uani 1 1 d . . . . .
N48 N 0.0031(7) 0.1614(5) 0.4920(4) 0.071(3) Uani 1 1 d . . . . .
N75 N 0.7957(11) 0.5213(5) 1.0277(6) 0.095(4) Uani 1 1 d . . . . .
C25 C 0.4187(10) -0.0692(5) 0.3049(5) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.3316(10) 0.1176(5) -0.0827(4) 0.057(3) Uani 1 1 d . . . . .
H6A H 0.369832 0.134519 -0.113698 0.086 Uiso 1 1 calc GR . . . .
H6B H 0.247715 0.129576 -0.080469 0.086 Uiso 1 1 calc GR . . . .
H6C H 0.334347 0.065553 -0.091893 0.086 Uiso 1 1 calc GR . . . .
C10 C 0.5142(10) 0.5731(5) 0.0720(5) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.462748 0.585209 0.042711 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.592403 0.561227 0.055526 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.525710 0.614119 0.107324 0.096 Uiso 1 1 calc GR . . . .
N70 N -0.0556(10) 0.2558(8) 0.7935(5) 0.087(3) Uani 1 1 d . . . . .
C36 C 0.0386(11) 0.8777(6) 0.1249(6) 0.068(3) Uani 1 1 d . . . . .
O6 O -0.1423(8) 0.2621(7) 0.8248(4) 0.132(4) Uani 1 1 d . . . . .
C24 C 0.1503(11) -0.0493(6) 0.4457(6) 0.099(5) Uani 1 1 d . . . . .
H24A H 0.146608 -0.085604 0.407325 0.148 Uiso 1 1 calc GR . . . .
H24B H 0.068568 -0.038794 0.457664 0.148 Uiso 1 1 calc GR . . . .
H24C H 0.190977 -0.067463 0.475026 0.148 Uiso 1 1 calc GR . . . .
C32 C 0.8284(10) 0.4777(7) 0.9898(6) 0.070(3) Uani 1 1 d . . . . .
O9 O 0.2739(10) 0.0842(5) 0.7804(4) 0.108(3) Uani 1 1 d . . . . .
C30 C 0.5848(16) 0.2312(7) 0.8834(7) 0.090(5) Uani 1 1 d . . . . .
C12 C 0.3021(11) 0.6764(5) 0.2591(6) 0.083(4) Uani 1 1 d . . . . .
H12A H 0.332650 0.694263 0.226952 0.125 Uiso 1 1 calc GR . . . .
H12B H 0.363122 0.687809 0.291486 0.125 Uiso 1 1 calc GR . . . .
H12C H 0.228809 0.699340 0.273062 0.125 Uiso 1 1 calc GR . . . .
N77 N 0.0135(12) 0.8388(7) 0.0820(5) 0.117(5) Uani 1 1 d . . . . .
C35 C 0.0730(11) 0.9265(6) 0.1806(6) 0.085(4) Uani 1 1 d . . . . .
H35A H 0.079496 0.975481 0.177202 0.128 Uiso 1 1 calc GR . . . .
H35B H 0.151004 0.915310 0.194139 0.128 Uiso 1 1 calc GR . . . .
H35C H 0.012475 0.922315 0.208999 0.128 Uiso 1 1 calc GR . . . .
C16 C -0.1740(8) 0.4534(6) 0.3653(5) 0.066(3) Uani 1 1 d . . . . .
H16A H -0.213801 0.455473 0.328586 0.099 Uiso 1 1 calc GR . . . .
H16B H -0.155551 0.502238 0.391198 0.099 Uiso 1 1 calc GR . . . .
H16C H -0.227425 0.426312 0.384993 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.3880(10) 0.4001(5) 0.6238(4) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.472232 0.392071 0.615293 0.093 Uiso 1 1 calc GR . . . .
H20B H 0.362187 0.375580 0.652858 0.093 Uiso 1 1 calc GR . . . .
H20C H 0.380050 0.451635 0.639699 0.093 Uiso 1 1 calc GR . . . .
C4 C 0.8964(8) 0.2185(7) 0.0580(5) 0.080(4) Uani 1 1 d . . . . .
H4A H 0.900584 0.192195 0.016312 0.121 Uiso 1 1 calc GR . . . .
H4B H 0.946570 0.197240 0.081944 0.121 Uiso 1 1 calc GR . . . .
H4C H 0.925402 0.268804 0.064078 0.121 Uiso 1 1 calc GR . . . .
C29 C 0.6800(12) 0.2100(6) 0.9146(6) 0.080(4) Uani 1 1 d . . . . .
H29A H 0.757094 0.220188 0.898366 0.120 Uiso 1 1 calc GR . . . .
H29B H 0.667482 0.158579 0.910366 0.120 Uiso 1 1 calc GR . . . .
H29C H 0.680841 0.236855 0.956377 0.120 Uiso 1 1 calc GR . . . .
N74 N 0.5051(15) 0.2452(7) 0.8590(8) 0.136(6) Uani 1 1 d . . . . .
C18 C -0.1852(9) 0.3230(6) 0.5024(6) 0.086(4) Uani 1 1 d . . . . .
H18A H -0.245889 0.332202 0.475405 0.129 Uiso 1 1 calc GR . . . .
H18B H -0.184662 0.359702 0.540444 0.129 Uiso 1 1 calc GR . . . .
H18C H -0.204411 0.275597 0.507841 0.129 Uiso 1 1 calc GR . . . .
C31 C 0.8705(12) 0.4201(7) 0.9437(6) 0.097(4) Uani 1 1 d . . . . .
H31A H 0.863101 0.431146 0.906015 0.145 Uiso 1 1 calc GR . . . .
H31B H 0.822019 0.375402 0.941440 0.145 Uiso 1 1 calc GR . . . .
H31C H 0.954945 0.414606 0.952453 0.145 Uiso 1 1 calc GR . . . .
C34 C 0.8386(14) 0.0110(9) 0.0106(6) 0.106(6) Uani 1 1 d . . . . .
C33 C 0.7827(13) 0.0024(7) -0.0440(6) 0.098(4) Uani 1 1 d . . . . .
H33A H 0.843263 0.006980 -0.072240 0.147 Uiso 1 1 calc GR . . . .
H33B H 0.725961 0.039256 -0.040866 0.147 Uiso 1 1 calc GR . . . .
H33C H 0.739140 -0.045189 -0.057459 0.147 Uiso 1 1 calc GR . . . .
C26 C 0.3950(16) -0.1467(6) 0.2874(7) 0.130(7) Uani 1 1 d . . . . .
H26A H 0.441558 -0.167752 0.253071 0.195 Uiso 1 1 calc GR . . . .
H26B H 0.309093 -0.159245 0.277214 0.195 Uiso 1 1 calc GR . . . .
H26C H 0.418462 -0.165263 0.319990 0.195 Uiso 1 1 calc GR . . . .
N76 N 0.8869(15) 0.0193(12) 0.0543(7) 0.200(10) Uani 1 1 d . . . . .
C22 C 0.5792(15) 0.2554(9) 0.5924(8) 0.165(8) Uani 1 1 d D U . . .
H22A H 0.623252 0.217836 0.599300 0.247 Uiso 1 1 d R . . . .
H22B H 0.566042 0.291316 0.630430 0.247 Uiso 1 1 d R . . . .
H22C H 0.624252 0.280326 0.567720 0.247 Uiso 1 1 d R . . . .
C21 C 0.4546(19) 0.2170(15) 0.5586(10) 0.239(13) Uani 1 1 d D U . . .
O17 O 0.2054(17) -0.2164(10) 0.4030(7) 0.249(9) Uani 1 1 d . . . . .
O16 O 0.4914(13) 0.0373(8) 0.5396(7) 0.212(8) Uani 1 1 d . . . A -1


_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
Tb1 O13 2.417(6) . ?
Tb1 O11 2.404(7) . ?
Tb1 O1 2.504(8) . ?
Tb1 O4 2.515(7) . ?
Tb1 N73 2.865(9) . ?
Tb1 O10 2.448(7) . ?
Tb1 O2 2.467(9) . ?
Tb1 N72 2.876(9) . ?
Tb1 O14 2.485(7) . ?
Tb1 O7 2.416(7) . ?
Tb1 O5 2.448(8) . ?
Tb1 O8 2.452(8) . ?
Ni1 N13 2.098(6) . ?
Ni1 N7 2.133(5) . ?
Ni1 N4 2.102(6) . ?
Ni1 N1 2.098(5) . ?
Ni1 N10 2.108(6) . ?
Ni1 N16 2.119(5) . ?
Ni3 N7 2.119(6) . ?
Ni3 N1 2.167(5) . ?
Ni3 N19 2.132(6) . ?
Ni3 N52 2.054(6) . ?
Ni3 N31 2.068(6) . ?
Ni3 N55 2.050(6) . ?
Ni4 N7 2.164(6) . ?
Ni4 N10 2.134(5) . ?
Ni4 N34 2.071(6) . ?
Ni4 N56 2.058(6) . ?
Ni4 N31 2.072(6) . ?
Ni4 N57 2.066(7) . ?
Ni2 N4 2.088(5) . ?
Ni2 N1 2.126(6) . ?
Ni2 N19 2.113(5) . ?
Ni2 N22 2.125(5) . ?
Ni2 N25 2.086(6) . ?
Ni2 N28 2.101(6) . ?
Ni7 N4 2.151(5) . ?
Ni7 N16 2.154(6) . ?
Ni7 N22 2.132(6) . ?
Ni7 N40 2.045(6) . ?
Ni7 N62 2.037(6) . ?
Ni7 N43 2.066(6) . ?
Ni5 N13 2.129(6) . ?
Ni5 N10 2.157(6) . ?
Ni5 N34 2.070(6) . ?
Ni5 N37 2.060(6) . ?
Ni5 N58 2.064(7) . ?
Ni5 N59 2.057(7) . ?
Ni6 N13 2.157(6) . ?
Ni6 N16 2.145(6) . ?
Ni6 N40 2.068(6) . ?
Ni6 N37 2.072(7) . ?
Ni6 N61 2.071(7) . ?
Ni6 N60 2.054(7) . ?
Ni8 N22 2.180(6) . ?
Ni8 N43 2.080(6) . ?
Ni8 N25 2.142(5) . ?
Ni8 N64 2.054(7) . ?
Ni8 N46 2.074(6) . ?
Ni8 N63 2.041(6) . ?
Ni10 N19 2.155(6) . ?
Ni10 N52 2.060(6) . ?
Ni10 N49 2.066(7) . ?
Ni10 N28 2.149(6) . ?
Ni10 N68 2.056(7) . ?
Ni10 N67 2.055(7) . ?
Ni9 N25 2.153(6) . ?
Ni9 N65 2.051(7) . ?
Ni9 N49 2.053(6) . ?
Ni9 N28 2.161(6) . ?
Ni9 N46 2.060(6) . ?
Ni9 N66 2.059(7) . ?
N13 N14 1.234(8) . ?
N7 N8 1.236(8) . ?
N4 N5 1.258(9) . ?
N1 N2 1.228(8) . ?
N10 N11 1.237(8) . ?
N19 N20 1.229(8) . ?
N52 N53 1.200(8) . ?
N16 N17 1.241(8) . ?
N8 N9 1.133(8) . ?
N22 N23 1.222(8) . ?
N34 N35 1.201(8) . ?
N23 N24 1.149(9) . ?
N2 N3 1.126(8) . ?
N40 N41 1.198(8) . ?
N11 N12 1.124(9) . ?
N37 N38 1.182(9) . ?
N58 C7 1.136(10) . ?
N62 C15 1.130(9) . ?
N14 N15 1.127(8) . ?
N35 N36 1.143(9) . ?
O13 N73 1.261(10) . ?
N26 N25 1.241(9) . ?
N26 N27 1.138(9) . ?
N53 N54 1.132(9) . ?
N56 C3 1.125(9) . ?
N43 N44 1.205(9) . ?
N20 N21 1.133(9) . ?
N41 N42 1.141(9) . ?
N17 N18 1.130(9) . ?
N47 N46 1.200(9) . ?
N47 N48 1.144(9) . ?
N31 N32 1.225(8) . ?
N55 C1 1.119(9) . ?
N32 N33 1.134(9) . ?
N29 N28 1.228(8) . ?
N29 N30 1.134(9) . ?
N61 C13 1.135(10) . ?
N57 C5 1.127(10) . ?
N65 C21 1.108(10) . ?
N5 N6 1.165(9) . ?
N60 C11 1.122(10) . ?
N49 N50 1.189(9) . ?
N59 C9 1.126(10) . ?
N64 C19 1.136(10) . ?
N68 C27 1.140(10) . ?
N67 C25 1.125(11) . ?
O15 N73 1.229(10) . ?
N50 N51 1.152(10) . ?
N44 N45 1.151(10) . ?
N66 C23 1.107(10) . ?
N63 C17 1.126(9) . ?
C1 C2 1.454(11) . ?
C7 C8 1.426(12) . ?
O11 N72 1.231(10) . ?
O12 N72 1.197(10) . ?
O1 N69 1.196(12) . ?
C15 C16 1.445(11) . ?
C13 C14 1.451(12) . ?
C19 C20 1.448(13) . ?
O4 N70 1.242(13) . ?
N38 N39 1.130(10) . ?
C27 C28 1.451(12) . ?
N73 O14 1.248(10) . ?
O10 N72 1.302(10) . ?
O2 N69 1.294(12) . ?
C5 C6 1.473(12) . ?
O7 N71 1.193(11) . ?
C11 C12 1.469(13) . ?
C9 C10 1.454(12) . ?
N71 O8 1.307(12) . ?
N71 O9 1.207(11) . ?
C17 C18 1.461(12) . ?
O5 N70 1.330(13) . ?
C23 C24 1.442(13) . ?
O3 N69 1.231(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.453(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N75 C32 1.136(14) . ?
C25 C26 1.452(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N70 O6 1.226(12) . ?
C36 N77 1.099(14) . ?
C36 C35 1.418(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 C31 1.442(17) . ?
C30 C29 1.43(2) . ?
C30 N74 1.14(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 C33 1.383(19) . ?
C34 N76 1.12(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9598 . ?
C22 H22B 0.9949 . ?
C22 H22C 0.9850 . ?
C22 C21 1.610(15) . ?

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
O13 Tb1 O1 74.6(3) . . ?
O13 Tb1 O4 118.3(3) . . ?
O13 Tb1 N73 25.9(2) . . ?
O13 Tb1 O10 123.7(2) . . ?
O13 Tb1 O2 118.3(3) . . ?
O13 Tb1 N72 145.7(3) . . ?
O13 Tb1 O14 51.6(2) . . ?
O13 Tb1 O5 68.6(3) . . ?
O13 Tb1 O8 92.6(3) . . ?
O11 Tb1 O13 164.1(2) . . ?
O11 Tb1 O1 116.1(3) . . ?
O11 Tb1 O4 70.5(3) . . ?
O11 Tb1 N73 143.1(3) . . ?
O11 Tb1 O10 51.1(3) . . ?
O11 Tb1 O2 76.7(3) . . ?
O11 Tb1 N72 25.0(2) . . ?
O11 Tb1 O14 118.5(3) . . ?
O11 Tb1 O7 89.2(3) . . ?
O11 Tb1 O5 122.5(3) . . ?
O11 Tb1 O8 71.6(3) . . ?
O1 Tb1 O4 110.2(3) . . ?
O1 Tb1 N73 70.7(3) . . ?
O1 Tb1 N72 103.2(3) . . ?
O4 Tb1 N73 144.1(3) . . ?
O4 Tb1 N72 94.9(3) . . ?
N73 Tb1 N72 120.3(3) . . ?
O10 Tb1 O1 81.9(3) . . ?
O10 Tb1 O4 117.8(3) . . ?
O10 Tb1 N73 98.0(3) . . ?
O10 Tb1 O2 78.2(3) . . ?
O10 Tb1 N72 26.8(2) . . ?
O10 Tb1 O14 72.6(3) . . ?
O10 Tb1 O5 156.5(3) . . ?
O10 Tb1 O8 73.1(3) . . ?
O2 Tb1 O1 50.3(3) . . ?
O2 Tb1 O4 68.4(3) . . ?
O2 Tb1 N73 121.0(3) . . ?
O2 Tb1 N72 80.2(3) . . ?
O2 Tb1 O14 117.7(3) . . ?
O14 Tb1 O1 71.7(3) . . ?
O14 Tb1 O4 169.5(3) . . ?
O14 Tb1 N73 25.7(2) . . ?
O14 Tb1 N72 94.7(3) . . ?
O7 Tb1 O13 81.6(3) . . ?
O7 Tb1 O1 154.3(3) . . ?
O7 Tb1 O4 72.8(3) . . ?
O7 Tb1 N73 91.9(3) . . ?
O7 Tb1 O10 120.2(3) . . ?
O7 Tb1 O2 141.1(3) . . ?
O7 Tb1 N72 101.9(3) . . ?
O7 Tb1 O14 100.9(3) . . ?
O7 Tb1 O5 79.5(3) . . ?
O7 Tb1 O8 50.6(3) . . ?
O5 Tb1 O1 82.9(3) . . ?
O5 Tb1 O4 52.2(3) . . ?
O5 Tb1 N73 93.8(3) . . ?
O5 Tb1 O2 78.3(3) . . ?
O5 Tb1 N72 145.7(3) . . ?
O5 Tb1 O14 119.0(3) . . ?
O5 Tb1 O8 129.2(3) . . ?
O8 Tb1 O1 138.9(3) . . ?
O8 Tb1 O4 110.3(3) . . ?
O8 Tb1 N73 80.9(3) . . ?
O8 Tb1 O2 146.2(3) . . ?
O8 Tb1 N72 66.2(3) . . ?
O8 Tb1 O14 69.9(3) . . ?
N13 Ni1 N7 96.5(2) . . ?
N13 Ni1 N4 99.1(2) . . ?
N13 Ni1 N1 179.4(2) . . ?
N13 Ni1 N10 83.0(2) . . ?
N13 Ni1 N16 83.3(2) . . ?
N4 Ni1 N7 96.9(2) . . ?
N4 Ni1 N10 177.8(2) . . ?
N4 Ni1 N16 83.0(2) . . ?
N1 Ni1 N7 83.0(2) . . ?
N1 Ni1 N4 81.2(2) . . ?
N1 Ni1 N10 96.7(2) . . ?
N1 Ni1 N16 97.2(2) . . ?
N10 Ni1 N7 82.9(2) . . ?
N10 Ni1 N16 97.2(2) . . ?
N16 Ni1 N7 179.8(3) . . ?
N7 Ni3 N1 81.6(2) . . ?
N7 Ni3 N19 97.8(2) . . ?
N19 Ni3 N1 81.3(2) . . ?
N52 Ni3 N7 172.7(2) . . ?
N52 Ni3 N1 91.1(2) . . ?
N52 Ni3 N19 80.9(2) . . ?
N52 Ni3 N31 98.0(2) . . ?
N31 Ni3 N7 82.6(2) . . ?
N31 Ni3 N1 92.2(2) . . ?
N31 Ni3 N19 173.4(2) . . ?
N55 Ni3 N7 94.9(2) . . ?
N55 Ni3 N1 172.7(2) . . ?
N55 Ni3 N19 92.9(2) . . ?
N55 Ni3 N52 92.4(2) . . ?
N55 Ni3 N31 93.7(2) . . ?
N10 Ni4 N7 81.6(2) . . ?
N34 Ni4 N7 90.8(2) . . ?
N34 Ni4 N10 80.6(2) . . ?
N34 Ni4 N31 170.9(2) . . ?
N56 Ni4 N7 95.3(2) . . ?
N56 Ni4 N10 170.2(2) . . ?
N56 Ni4 N34 90.2(2) . . ?
N56 Ni4 N31 95.2(2) . . ?
N56 Ni4 N57 92.8(3) . . ?
N31 Ni4 N7 81.4(2) . . ?
N31 Ni4 N10 93.5(2) . . ?
N57 Ni4 N7 169.6(2) . . ?
N57 Ni4 N10 91.5(2) . . ?
N57 Ni4 N34 95.7(2) . . ?
N57 Ni4 N31 91.4(2) . . ?
N4 Ni2 N1 80.8(2) . . ?
N4 Ni2 N19 97.1(2) . . ?
N4 Ni2 N22 82.7(2) . . ?
N4 Ni2 N28 177.5(2) . . ?
N19 Ni2 N1 82.8(2) . . ?
N19 Ni2 N22 179.6(3) . . ?
N22 Ni2 N1 97.5(2) . . ?
N25 Ni2 N4 98.7(2) . . ?
N25 Ni2 N1 178.8(2) . . ?
N25 Ni2 N19 96.2(2) . . ?
N25 Ni2 N22 83.6(2) . . ?
N25 Ni2 N28 83.5(2) . . ?
N28 Ni2 N1 96.9(2) . . ?
N28 Ni2 N19 83.7(2) . . ?
N28 Ni2 N22 96.5(2) . . ?
N4 Ni7 N16 81.0(2) . . ?
N22 Ni7 N4 81.1(2) . . ?
N22 Ni7 N16 96.4(2) . . ?
N40 Ni7 N4 92.5(2) . . ?
N40 Ni7 N16 80.0(2) . . ?
N40 Ni7 N22 173.1(2) . . ?
N40 Ni7 N43 100.3(2) . . ?
N62 Ni7 N4 172.5(2) . . ?
N62 Ni7 N16 93.7(2) . . ?
N62 Ni7 N22 94.4(2) . . ?
N62 Ni7 N40 91.7(2) . . ?
N62 Ni7 N43 94.0(2) . . ?
N43 Ni7 N4 91.3(2) . . ?
N43 Ni7 N16 172.3(2) . . ?
N43 Ni7 N22 82.5(2) . . ?
N13 Ni5 N10 81.1(2) . . ?
N34 Ni5 N13 92.7(2) . . ?
N34 Ni5 N10 80.1(2) . . ?
N37 Ni5 N13 80.4(2) . . ?
N37 Ni5 N10 92.1(2) . . ?
N37 Ni5 N34 170.3(3) . . ?
N37 Ni5 N58 90.4(3) . . ?
N58 Ni5 N13 169.5(2) . . ?
N58 Ni5 N10 94.4(2) . . ?
N58 Ni5 N34 95.9(2) . . ?
N59 Ni5 N13 94.7(2) . . ?
N59 Ni5 N10 169.9(2) . . ?
N59 Ni5 N34 90.9(2) . . ?
N59 Ni5 N37 96.4(2) . . ?
N59 Ni5 N58 91.1(3) . . ?
N16 Ni6 N13 81.3(2) . . ?
N40 Ni6 N13 91.4(2) . . ?
N40 Ni6 N16 79.7(2) . . ?
N40 Ni6 N37 168.7(2) . . ?
N40 Ni6 N61 99.9(2) . . ?
N37 Ni6 N13 79.5(2) . . ?
N37 Ni6 N16 92.3(2) . . ?
N61 Ni6 N13 168.0(2) . . ?
N61 Ni6 N16 96.7(2) . . ?
N61 Ni6 N37 88.8(3) . . ?
N60 Ni6 N13 94.1(2) . . ?
N60 Ni6 N16 168.8(3) . . ?
N60 Ni6 N40 90.2(3) . . ?
N60 Ni6 N37 97.0(3) . . ?
N60 Ni6 N61 89.8(2) . . ?
N43 Ni8 N22 81.0(2) . . ?
N43 Ni8 N25 92.9(2) . . ?
N25 Ni8 N22 81.0(2) . . ?
N64 Ni8 N22 169.3(2) . . ?
N64 Ni8 N43 92.3(3) . . ?
N64 Ni8 N25 91.2(2) . . ?
N64 Ni8 N46 95.7(3) . . ?
N46 Ni8 N22 90.1(2) . . ?
N46 Ni8 N43 169.6(2) . . ?
N46 Ni8 N25 80.3(2) . . ?
N63 Ni8 N22 96.3(2) . . ?
N63 Ni8 N43 95.9(3) . . ?
N63 Ni8 N25 170.2(2) . . ?
N63 Ni8 N64 92.6(3) . . ?
N63 Ni8 N46 90.4(3) . . ?
N52 Ni10 N19 80.2(2) . . ?
N52 Ni10 N49 170.0(2) . . ?
N52 Ni10 N28 92.3(2) . . ?
N49 Ni10 N19 92.7(2) . . ?
N49 Ni10 N28 79.6(2) . . ?
N28 Ni10 N19 81.6(2) . . ?
N68 Ni10 N19 95.5(2) . . ?
N68 Ni10 N52 98.3(2) . . ?
N68 Ni10 N49 89.2(3) . . ?
N68 Ni10 N28 168.3(3) . . ?
N67 Ni10 N19 168.7(3) . . ?
N67 Ni10 N52 89.4(3) . . ?
N67 Ni10 N49 97.0(3) . . ?
N67 Ni10 N28 94.3(2) . . ?
N67 Ni10 N68 90.5(3) . . ?
N25 Ni9 N28 80.6(2) . . ?
N65 Ni9 N25 96.5(2) . . ?
N65 Ni9 N49 92.4(3) . . ?
N65 Ni9 N28 171.4(2) . . ?
N65 Ni9 N46 93.8(3) . . ?
N65 Ni9 N66 93.0(3) . . ?
N49 Ni9 N25 91.5(2) . . ?
N49 Ni9 N28 79.6(2) . . ?
N49 Ni9 N46 170.2(3) . . ?
N49 Ni9 N66 96.2(3) . . ?
N46 Ni9 N25 80.3(2) . . ?
N46 Ni9 N28 93.6(2) . . ?
N66 Ni9 N25 167.6(3) . . ?
N66 Ni9 N28 91.2(2) . . ?
N66 Ni9 N46 91.0(3) . . ?
Ni1 N13 Ni5 98.5(2) . . ?
Ni1 N13 Ni6 97.8(2) . . ?
Ni5 N13 Ni6 97.3(2) . . ?
N14 N13 Ni1 121.2(5) . . ?
N14 N13 Ni5 119.6(5) . . ?
N14 N13 Ni6 117.4(4) . . ?
Ni1 N7 Ni4 96.9(2) . . ?
Ni3 N7 Ni1 97.9(2) . . ?
Ni3 N7 Ni4 95.6(2) . . ?
N8 N7 Ni1 125.3(4) . . ?
N8 N7 Ni3 121.0(5) . . ?
N8 N7 Ni4 114.0(4) . . ?
Ni1 N4 Ni7 98.3(2) . . ?
Ni2 N4 Ni1 99.5(2) . . ?
Ni2 N4 Ni7 98.4(2) . . ?
N5 N4 Ni1 122.7(5) . . ?
N5 N4 Ni2 121.2(5) . . ?
N5 N4 Ni7 112.1(4) . . ?
Ni1 N1 Ni3 97.5(2) . . ?
Ni1 N1 Ni2 98.4(2) . . ?
Ni2 N1 Ni3 97.2(2) . . ?
N2 N1 Ni1 124.3(5) . . ?
N2 N1 Ni3 112.7(4) . . ?
N2 N1 Ni2 121.3(5) . . ?
Ni1 N10 Ni4 98.6(2) . . ?
Ni1 N10 Ni5 97.3(2) . . ?
Ni4 N10 Ni5 97.0(2) . . ?
N11 N10 Ni1 125.8(5) . . ?
N11 N10 Ni4 115.1(4) . . ?
N11 N10 Ni5 117.7(5) . . ?
Ni3 N19 Ni10 96.4(2) . . ?
Ni2 N19 Ni3 98.7(2) . . ?
Ni2 N19 Ni10 97.1(2) . . ?
N20 N19 Ni3 119.3(5) . . ?
N20 N19 Ni2 123.6(4) . . ?
N20 N19 Ni10 116.3(5) . . ?
Ni3 N52 Ni10 101.9(3) . . ?
N53 N52 Ni3 129.7(5) . . ?
N53 N52 Ni10 127.8(5) . . ?
Ni1 N16 Ni7 97.7(2) . . ?
Ni1 N16 Ni6 97.5(2) . . ?
Ni6 N16 Ni7 96.8(2) . . ?
N17 N16 Ni1 124.1(4) . . ?
N17 N16 Ni7 117.4(5) . . ?
N17 N16 Ni6 118.0(5) . . ?
N9 N8 N7 178.6(8) . . ?
Ni2 N22 Ni7 97.8(2) . . ?
Ni2 N22 Ni8 96.5(2) . . ?
Ni7 N22 Ni8 95.4(2) . . ?
N23 N22 Ni2 126.1(5) . . ?
N23 N22 Ni7 122.5(5) . . ?
N23 N22 Ni8 111.8(5) . . ?
Ni5 N34 Ni4 101.8(3) . . ?
N35 N34 Ni4 121.9(5) . . ?
N35 N34 Ni5 123.5(5) . . ?
N24 N23 N22 178.7(8) . . ?
N3 N2 N1 178.4(8) . . ?
Ni7 N40 Ni6 102.9(3) . . ?
N41 N40 Ni7 130.7(6) . . ?
N41 N40 Ni6 126.0(5) . . ?
N12 N11 N10 177.6(8) . . ?
Ni5 N37 Ni6 102.3(3) . . ?
N38 N37 Ni5 128.8(5) . . ?
N38 N37 Ni6 126.9(5) . . ?
C7 N58 Ni5 166.1(6) . . ?
C15 N62 Ni7 167.0(6) . . ?
N15 N14 N13 179.2(9) . . ?
N36 N35 N34 179.2(10) . . ?
N73 O13 Tb1 97.3(6) . . ?
N27 N26 N25 177.7(8) . . ?
N54 N53 N52 178.5(9) . . ?
C3 N56 Ni4 165.9(7) . . ?
Ni7 N43 Ni8 100.5(2) . . ?
N44 N43 Ni7 120.4(6) . . ?
N44 N43 Ni8 116.8(5) . . ?
N21 N20 N19 179.5(9) . . ?
Ni2 N25 Ni8 98.9(2) . . ?
Ni2 N25 Ni9 98.3(2) . . ?
Ni8 N25 Ni9 96.8(2) . . ?
N26 N25 Ni2 127.3(5) . . ?
N26 N25 Ni8 115.4(4) . . ?
N26 N25 Ni9 114.7(5) . . ?
N42 N41 N40 177.8(9) . . ?
N18 N17 N16 178.9(8) . . ?
N48 N47 N46 179.1(10) . . ?
Ni3 N31 Ni4 100.1(2) . . ?
N32 N31 Ni3 116.9(5) . . ?
N32 N31 Ni4 116.5(5) . . ?
C1 N55 Ni3 166.2(6) . . ?
N33 N32 N31 177.9(9) . . ?
N30 N29 N28 177.1(9) . . ?
C13 N61 Ni6 159.1(7) . . ?
C5 N57 Ni4 167.7(6) . . ?
C21 N65 Ni9 150.1(16) . . ?
N6 N5 N4 177.8(8) . . ?
C11 N60 Ni6 159.7(7) . . ?
Ni9 N49 Ni10 103.3(3) . . ?
N50 N49 Ni10 125.8(5) . . ?
N50 N49 Ni9 130.4(5) . . ?
Ni2 N28 Ni10 97.6(2) . . ?
Ni2 N28 Ni9 97.6(2) . . ?
Ni10 N28 Ni9 97.1(3) . . ?
N29 N28 Ni2 126.0(5) . . ?
N29 N28 Ni10 117.5(5) . . ?
N29 N28 Ni9 115.6(5) . . ?
C9 N59 Ni5 171.1(6) . . ?
C19 N64 Ni8 165.8(6) . . ?
C27 N68 Ni10 160.7(7) . . ?
C25 N67 Ni10 164.2(8) . . ?
N51 N50 N49 177.5(10) . . ?
Ni9 N46 Ni8 102.0(3) . . ?
N47 N46 Ni8 125.5(5) . . ?
N47 N46 Ni9 128.7(6) . . ?
N45 N44 N43 178.2(11) . . ?
C23 N66 Ni9 170.0(7) . . ?
C17 N63 Ni8 163.6(8) . . ?
N55 C1 C2 178.7(9) . . ?
N58 C7 C8 179.0(10) . . ?
N72 O11 Tb1 99.5(6) . . ?
N69 O1 Tb1 97.4(7) . . ?
N62 C15 C16 178.4(9) . . ?
N61 C13 C14 177.8(9) . . ?
N64 C19 C20 177.8(9) . . ?
N70 O4 Tb1 94.7(7) . . ?
N39 N38 N37 180.0(11) . . ?
N68 C27 C28 177.6(9) . . ?
O13 N73 Tb1 56.8(5) . . ?
O15 N73 Tb1 175.7(7) . . ?
O15 N73 O13 120.9(10) . . ?
O15 N73 O14 122.5(9) . . ?
O14 N73 Tb1 59.8(5) . . ?
O14 N73 O13 116.6(8) . . ?
N72 O10 Tb1 95.3(6) . . ?
N69 O2 Tb1 96.4(7) . . ?
O11 N72 Tb1 55.5(5) . . ?
O11 N72 O10 111.5(9) . . ?
O12 N72 Tb1 169.6(8) . . ?
O12 N72 O11 126.3(9) . . ?
O12 N72 O10 122.1(9) . . ?
O10 N72 Tb1 57.9(5) . . ?
N73 O14 Tb1 94.4(6) . . ?
N57 C5 C6 178.4(9) . . ?
N71 O7 Tb1 100.5(6) . . ?
N60 C11 C12 178.3(10) . . ?
N59 C9 C10 178.3(9) . . ?
O7 N71 Tb1 55.5(5) . . ?
O7 N71 O8 112.5(10) . . ?
O7 N71 O9 123.7(10) . . ?
O8 N71 Tb1 57.9(5) . . ?
O9 N71 Tb1 171.4(10) . . ?
O9 N71 O8 123.8(10) . . ?
N63 C17 C18 177.4(11) . . ?
N70 O5 Tb1 95.5(7) . . ?
N66 C23 C24 179.3(11) . . ?
N71 O8 Tb1 95.2(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N56 C3 C4 179.6(12) . . ?
O1 N69 Tb1 58.6(6) . . ?
O1 N69 O2 116.0(11) . . ?
O1 N69 O3 122.8(11) . . ?
O2 N69 Tb1 57.4(6) . . ?
O3 N69 Tb1 177.3(10) . . ?
O3 N69 O2 121.3(12) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N67 C25 C26 179.5(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 N70 Tb1 60.0(5) . . ?
O4 N70 O5 116.2(9) . . ?
O5 N70 Tb1 57.3(5) . . ?
O6 N70 Tb1 177.8(12) . . ?
O6 N70 O4 122.2(13) . . ?
O6 N70 O5 120.6(14) . . ?
N77 C36 C35 178.4(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N75 C32 C31 177.0(14) . . ?
N74 C30 C29 176.4(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N76 C34 C33 177.8(19) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H22A C22 H22B 109.9 . . ?
H22A C22 H22C 110.7 . . ?
H22B C22 H22C 107.9 . . ?
C21 C22 H22A 106.1 . . ?
C21 C22 H22B 112.2 . . ?
C21 C22 H22C 110.1 . . ?
N65 C21 C22 159(3) . . ?

_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_kj_214_0m
_database_code_depnum_ccdc_archive 'CCDC 1864767'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_audit_creation_date             2018-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Dy N5 O15, C27 H40.5 N68 Ni10, 4(C2 H3 N), O'
_chemical_formula_sum            'C35 H52.50 Dy N77 Ni10 O16'
_chemical_formula_weight         2557.64
_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'
Dy Dy -0.1892 4.4098 '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      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                   11.165(2)
_cell_length_b                   19.456(4)
_cell_length_c                   23.633(5)
_cell_angle_alpha                106.086(6)
_cell_angle_beta                 91.383(6)
_cell_angle_gamma                93.738(6)
_cell_volume                     4917.6(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1372
_cell_measurement_temperature    173.15(2)
_cell_measurement_theta_max      21.962
_cell_measurement_theta_min      2.200
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2551
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2470
_diffrn_reflns_av_unetI/netI     0.4667
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39524
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         0.898
_diffrn_ambient_temperature      173.15(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART APEX2 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2'
_diffrn_measurement_method       'κ-geometry diffractometry'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4257
_reflns_number_total             18320
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         18320
_refine_ls_number_restraints     657
_refine_ls_R_factor_all          0.3184
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      0.836
_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)+(0.0709P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ni9-N66 \\sim Ni8-N63
 with sigma of 0.02
 C23-N66 \\sim C17-N63
 with sigma of 0.02
 N77-C35 \\sim N74_$1-C29_$1
 with sigma of 0.02
 C35-C36 \\sim C29_$1-C30_$1
 with sigma of 0.02
 N77-C35 \\sim N75_$2-C31_$2
 with sigma of 0.02
 C35-C36 \\sim C31_$2-C32_$2
 with sigma of 0.02
 N49-N50 \\sim N46-N47
 with sigma of 0.02
 N50-N51 \\sim N47-N48
 with sigma of 0.02
 N49-N51 \\sim N46-N48
 with sigma of 0.02
 C24-N66 \\sim C18-N63
 with sigma of 0.02
 C24-C23 \\sim C18-C17
 with sigma of 0.02
 Ni9-C24 \\sim Ni8-C18
 with sigma of 0.02
3. Rigid bond restraints
 N66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N77, C35, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N74, C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N64, C19, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N75, C31, C32
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N59, C9, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N31, N32, N33
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N76, C33, C34
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N52, N53, N54
 with sigma for 1-2 distances of 0.05 and sigma for 1-3 distances of 0.05
 N22, N23, N24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N61, C13, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N46, N47
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 N4, N5, N6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N66, C23, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N74 \\sim C29 \\sim C30: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N64 \\sim C19 \\sim C20: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N75 \\sim C31 \\sim C32: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N31 \\sim N32 \\sim N33: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N76 \\sim C33 \\sim C34: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N22 \\sim N23 \\sim N24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N61 \\sim C13 \\sim C14: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
N46 \\sim N47: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N66) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N77) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C27) \\sim
Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C5) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N24) \\sim Ueq, Uanis(N37) \\sim Ueq, Uanis(N59) \\sim Ueq, Uanis(N10)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N54) \\sim Ueq, Uanis(N46) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N47) \\sim Ueq, Uanis(N42) \\sim Ueq, Uanis(N45) \\sim Ueq, Uanis(N50)
\\sim Ueq, Uanis(N49) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N75) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N22) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N56) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N63) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N68) \\sim Ueq, Uanis(N67) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(N52) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N7) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(N62) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N34) \\sim Ueq, Uanis(N16) \\sim Ueq, Uanis(N28) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N13) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(N71) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N43) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O13) \\sim
Ueq, Uanis(N73) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O14) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(N70) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(N72) \\sim Ueq,
Uanis(O10) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C23(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5)
6.a Riding coordinates:
 C24(H24A,H24B,H24C)
6.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,
 H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Dy1 Dy 0.65351(12) 0.24658(8) 0.22104(6) 0.0578(4) Uani 1 1 d . . . . .
O1 O 0.7839(19) 0.1543(11) 0.2225(10) 0.099(7) Uani 1 1 d . U . . .
O2 O 0.6692(16) 0.1768(10) 0.2877(7) 0.070(5) Uani 1 1 d . U . . .
O3 O 0.7696(18) 0.0846(10) 0.2787(8) 0.086(6) Uani 1 1 d . U . . .
O4 O 0.8594(16) 0.2938(10) 0.2186(8) 0.081(6) Uani 1 1 d . U . . .
O5 O 0.7762(14) 0.3304(8) 0.2959(7) 0.054(5) Uani 1 1 d . U . . .
O6 O 0.9533(19) 0.3723(10) 0.2870(9) 0.091(6) Uani 1 1 d . U . . .
O7 O 0.4471(18) 0.1997(11) 0.2439(10) 0.100(7) Uani 1 1 d . . . . .
O8 O 0.5260(19) 0.2999(11) 0.2994(9) 0.102(7) Uani 1 1 d . U . . .
O9 O 0.364(2) 0.2649(12) 0.3253(10) 0.116(8) Uani 1 1 d . U . . .
O10 O 0.4966(19) 0.2817(12) 0.1658(9) 0.109(8) Uani 1 1 d . U . . .
O11 O 0.6539(17) 0.3585(9) 0.1904(8) 0.074(6) Uani 1 1 d . U . . .
O12 O 0.511(2) 0.3829(12) 0.1430(10) 0.119(8) Uani 1 1 d . U . . .
O13 O 0.5701(16) 0.1368(9) 0.1488(7) 0.070(5) Uani 1 1 d . U . . .
O14 O 0.7107(16) 0.1997(9) 0.1196(7) 0.072(5) Uani 1 1 d . U . . .
O15 O 0.6675(17) 0.0872(10) 0.0687(8) 0.085(6) Uani 1 1 d . U . . .
N69 N 0.740(3) 0.1350(16) 0.2665(12) 0.133(14) Uani 1 1 d . . . . .
N70 N 0.863(2) 0.3319(14) 0.2678(12) 0.082(8) Uani 1 1 d . U . . .
N71 N 0.446(3) 0.2424(18) 0.2828(15) 0.115(10) Uani 1 1 d . U . . .
N72 N 0.548(3) 0.3436(16) 0.1741(12) 0.105(10) Uani 1 1 d . U . . .
N73 N 0.651(2) 0.1369(12) 0.1100(10) 0.065(6) Uani 1 1 d . U . . .
Ni1 Ni 0.8515(2) 0.30031(14) 0.71785(11) 0.0251(7) Uani 1 1 d . . . . .
Ni2 Ni 0.8471(2) 0.23256(13) 0.82696(11) 0.0240(7) Uani 1 1 d . . . . .
Ni3 Ni 0.6993(2) 0.37016(14) 0.83113(11) 0.0263(7) Uani 1 1 d . . . . .
Ni4 Ni 0.7036(2) 0.43704(14) 0.72104(11) 0.0316(8) Uani 1 1 d . . . . .
Ni5 Ni 0.8553(2) 0.36674(15) 0.60817(11) 0.0322(8) Uani 1 1 d . . . . .
Ni6 Ni 0.9999(2) 0.22761(14) 0.60453(11) 0.0300(7) Uani 1 1 d . . . . .
Ni7 Ni 1.0021(2) 0.16443(14) 0.71475(11) 0.0255(7) Uani 1 1 d . . . . .
Ni8 Ni 0.9910(2) 0.09439(14) 0.82154(12) 0.0321(8) Uani 1 1 d D . . . .
Ni9 Ni 0.8376(2) 0.16273(15) 0.93495(12) 0.0345(8) Uani 1 1 d D . . . .
Ni10 Ni 0.7017(2) 0.30517(15) 0.94094(12) 0.0334(8) Uani 1 1 d . . . . .
N1 N 0.8747(14) 0.3320(8) 0.8096(6) 0.017(4) Uani 1 1 d . U . . .
N2 N 0.9551(16) 0.3749(10) 0.8362(8) 0.035(5) Uani 1 1 d . . . . .
N3 N 1.0284(18) 0.4196(10) 0.8610(9) 0.052(6) Uani 1 1 d . . . . .
N4 N 0.8245(16) 0.1988(9) 0.7329(7) 0.034(4) Uani 1 1 d . U . . .
N5 N 0.7438(16) 0.1516(10) 0.7067(8) 0.044(5) Uani 1 1 d . U . . .
N6 N 0.6714(17) 0.1084(10) 0.6842(8) 0.043(4) Uani 1 1 d . U . . .
N7 N 0.6750(15) 0.3310(8) 0.7357(7) 0.029(4) Uani 1 1 d . U . . .
N8 N 0.5797(17) 0.2945(9) 0.7122(7) 0.033(5) Uiso 1 1 d . . . . .
N9 N 0.4940(16) 0.2597(11) 0.6938(9) 0.070(7) Uani 1 1 d . . . . .
N10 N 0.8773(15) 0.3982(9) 0.7002(7) 0.031(5) Uani 1 1 d . U . . .
N11 N 0.9637(16) 0.4405(9) 0.7228(7) 0.027(4) Uani 1 1 d . U . . .
N12 N 1.0430(16) 0.4816(10) 0.7445(8) 0.045(5) Uani 1 1 d . . . . .
N13 N 0.8269(15) 0.2627(9) 0.6257(7) 0.029(5) Uani 1 1 d . U . . .
N14 N 0.7402(15) 0.2199(9) 0.5973(7) 0.029(5) Uani 1 1 d . U . . .
N15 N 0.6621(18) 0.1830(10) 0.5699(9) 0.060(7) Uani 1 1 d . . . . .
N16 N 1.0248(15) 0.2655(8) 0.6995(7) 0.027(4) Uani 1 1 d . U . . .
N17 N 1.1244(16) 0.3047(9) 0.7171(7) 0.028(4) Uani 1 1 d . U . . .
N18 N 1.2141(16) 0.3372(10) 0.7284(8) 0.047(6) Uani 1 1 d . . . . .
N19 N 0.6707(14) 0.2654(9) 0.8454(7) 0.029(5) Uani 1 1 d . . . . .
N20 N 0.5771(18) 0.2276(10) 0.8308(7) 0.033(5) Uani 1 1 d . . . . .
N21 N 0.4910(18) 0.1917(10) 0.8192(9) 0.056(7) Uani 1 1 d . . . . .
N22 N 1.0198(16) 0.1965(9) 0.8075(7) 0.035(4) Uani 1 1 d . U . . .
N23 N 1.1102(15) 0.2333(10) 0.8309(7) 0.034(4) Uani 1 1 d . U . . .
N24 N 1.2015(17) 0.2624(9) 0.8533(8) 0.042(5) Uani 1 1 d . U . . .
N25 N 0.8100(15) 0.1286(9) 0.8394(7) 0.032(5) Uani 1 1 d . U . . .
N26 N 0.7257(17) 0.0838(10) 0.8177(8) 0.036(5) Uani 1 1 d . U . . .
N27 N 0.6449(19) 0.0424(11) 0.7986(9) 0.067(7) Uani 1 1 d . U . . .
N28 N 0.8713(15) 0.2638(8) 0.9185(7) 0.026(4) Uani 1 1 d . U . . .
N29 N 0.9601(18) 0.3013(11) 0.9429(9) 0.045(6) Uani 1 1 d . U . . .
N30 N 1.0406(19) 0.3341(12) 0.9733(9) 0.073(7) Uani 1 1 d . . . . .
N31 N 0.7432(17) 0.4608(10) 0.8087(8) 0.048(4) Uani 1 1 d . U . . .
N32 N 0.7672(17) 0.5229(10) 0.8404(8) 0.049(3) Uani 1 1 d . U . . .
N33 N 0.7982(17) 0.5787(10) 0.8709(8) 0.052(4) Uani 1 1 d . U . . .
N34 N 0.6848(16) 0.3923(9) 0.6299(8) 0.040(5) Uani 1 1 d . U . . .
N35 N 0.6001(16) 0.3961(9) 0.5982(7) 0.033(5) Uani 1 1 d . U . . .
N36 N 0.5221(18) 0.4008(12) 0.5678(9) 0.068(7) Uani 1 1 d . U . . .
N37 N 1.0256(15) 0.3278(8) 0.5961(7) 0.032(5) Uani 1 1 d . U . . .
N38 N 1.0941(16) 0.3445(9) 0.5621(8) 0.031(4) Uani 1 1 d . U . . .
N39 N 1.157(2) 0.3621(11) 0.5305(11) 0.088(8) Uani 1 1 d . . . . .
N40 N 0.9609(14) 0.1306(8) 0.6239(7) 0.030(4) Uani 1 1 d . U . . .
N41 N 1.0091(15) 0.0779(9) 0.5936(7) 0.033(5) Uani 1 1 d . U . . .
N42 N 1.0520(18) 0.0281(11) 0.5691(9) 0.059(6) Uani 1 1 d . U . . .
N43 N 0.9539(15) 0.0675(9) 0.7309(8) 0.034(5) Uani 1 1 d . U . . .
N44 N 0.9307(16) 0.0095(11) 0.6986(8) 0.057(6) Uani 1 1 d . . . . .
N45 N 0.897(2) -0.0418(12) 0.6678(10) 0.072(7) Uani 1 1 d . U . . .
N46 N 1.0084(18) 0.1330(10) 0.9109(9) 0.0571(14) Uani 1 1 d D U . . .
N47 N 1.0903(19) 0.1279(10) 0.9424(9) 0.0571(14) Uani 1 1 d D U . . .
N48 N 1.171(2) 0.1219(14) 0.9714(12) 0.125(10) Uani 1 1 d D U . . .
N49 N 0.6663(15) 0.1976(9) 0.9460(7) 0.035(5) Uani 1 1 d D U . . .
N50 N 0.5835(17) 0.1762(10) 0.9686(8) 0.041(5) Uani 1 1 d D U . . .
N51 N 0.5012(18) 0.1546(11) 0.9886(11) 0.085(8) Uani 1 1 d D . . . .
N52 N 0.7462(16) 0.3968(9) 0.9194(8) 0.037(5) Uani 1 1 d . U . . .
N53 N 0.716(2) 0.4511(12) 0.9511(10) 0.078(8) Uani 1 1 d . U . . .
N54 N 0.681(2) 0.5082(14) 0.9826(12) 0.108(9) Uani 1 1 d . U . . .
N55 N 0.5246(16) 0.3930(9) 0.8420(7) 0.034(5) Uani 1 1 d . . . . .
N56 N 0.5214(16) 0.4576(9) 0.7201(8) 0.041(5) Uani 1 1 d . U . . .
N57 N 0.7527(16) 0.5428(10) 0.7209(8) 0.043(5) Uani 1 1 d . . . . .
N58 N 0.9154(17) 0.4653(10) 0.5974(7) 0.041(5) Uani 1 1 d . . . . .
N59 N 0.7990(15) 0.3269(9) 0.5196(8) 0.037(4) Uani 1 1 d . U . . .
N60 N 0.9423(16) 0.1789(9) 0.5169(8) 0.039(5) Uani 1 1 d . . . . .
N61 N 1.1785(17) 0.2096(10) 0.5866(8) 0.049(4) Uani 1 1 d . U . . .
N62 N 1.1809(14) 0.1423(8) 0.7051(6) 0.022(4) Uani 1 1 d . U . . .
N63 N 1.1666(13) 0.0737(8) 0.8188(7) 0.033(5) Uani 1 1 d D U . . .
N64 N 0.937(2) -0.0097(11) 0.8175(10) 0.077(5) Uani 1 1 d . U . . .
N65 N 0.7711(19) 0.0609(10) 0.9381(8) 0.046(6) Uani 1 1 d . . . . .
N66 N 0.8894(15) 0.1971(8) 1.0245(6) 0.036(5) Uani 1 1 d D U . . .
N67 N 0.7582(16) 0.3498(9) 1.0283(8) 0.038(5) Uani 1 1 d . U . . .
N68 N 0.5276(17) 0.3226(10) 0.9598(8) 0.047(5) Uani 1 1 d . U . . .
N75 N 0.484(2) 0.1521(14) 0.4166(10) 0.108(6) Uani 1 1 d D U . . .
C1 C 0.438(2) 0.4160(12) 0.8525(9) 0.038(6) Uani 1 1 d . . . . .
C2 C 0.327(2) 0.4532(12) 0.8641(10) 0.058(7) Uani 1 1 d . U . . .
H2A H 0.265599 0.430288 0.832972 0.088 Uiso 1 1 calc GR . . . .
H2B H 0.342997 0.503585 0.864880 0.088 Uiso 1 1 calc GR . . . .
H2C H 0.297292 0.450658 0.902305 0.088 Uiso 1 1 calc GR . . . .
C3 C 0.430(2) 0.4724(11) 0.7032(9) 0.037(6) Uani 1 1 d . U . . .
C4 C 0.3222(18) 0.4891(12) 0.6781(10) 0.054(7) Uani 1 1 d . . . . .
H4A H 0.342278 0.512497 0.647392 0.082 Uiso 1 1 calc GR . . . .
H4B H 0.278953 0.521447 0.708787 0.082 Uiso 1 1 calc GR . . . .
H4C H 0.271457 0.444851 0.660670 0.082 Uiso 1 1 calc GR . . . .
C5 C 0.774(2) 0.6017(14) 0.7365(11) 0.050(7) Uani 1 1 d . U . . .
C6 C 0.813(3) 0.6863(13) 0.7612(13) 0.098(11) Uani 1 1 d . U . . .
H6A H 0.897506 0.695173 0.754111 0.148 Uiso 1 1 calc GR . . . .
H6B H 0.800134 0.702217 0.803608 0.148 Uiso 1 1 calc GR . . . .
H6C H 0.763444 0.712852 0.740865 0.148 Uiso 1 1 calc GR . . . .
C7 C 0.962(2) 0.5124(14) 0.5853(10) 0.044(7) Uani 1 1 d . U . . .
C8 C 1.017(2) 0.5743(12) 0.5721(10) 0.057(7) Uani 1 1 d . U . . .
H8A H 0.982913 0.577532 0.534286 0.085 Uiso 1 1 calc GR . . . .
H8B H 1.103519 0.570606 0.569631 0.085 Uiso 1 1 calc GR . . . .
H8C H 1.000550 0.617374 0.603258 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.7490(19) 0.3155(11) 0.4770(9) 0.032(4) Uani 1 1 d . U . . .
C10 C 0.689(2) 0.2973(12) 0.4206(9) 0.058(7) Uani 1 1 d . U . . .
H10A H 0.746387 0.279721 0.390106 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.654704 0.339916 0.414386 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.624560 0.259851 0.418287 0.087 Uiso 1 1 calc GR . . . .
C11 C 0.896(2) 0.1521(12) 0.4726(11) 0.041(6) Uani 1 1 d . U . . .
C12 C 0.832(2) 0.1168(11) 0.4160(9) 0.055(7) Uani 1 1 d . U . . .
H12A H 0.858841 0.140324 0.386291 0.083 Uiso 1 1 calc GR . . . .
H12B H 0.745549 0.120269 0.420395 0.083 Uiso 1 1 calc GR . . . .
H12C H 0.849354 0.066147 0.403350 0.083 Uiso 1 1 calc GR . . . .
C13 C 1.268(2) 0.2144(13) 0.5734(10) 0.049(4) Uani 1 1 d . U . . .
C14 C 1.3924(19) 0.2163(12) 0.5569(10) 0.051(4) Uani 1 1 d . U . . .
H14A H 1.404790 0.173153 0.525041 0.076 Uiso 1 1 calc GR . . . .
H14B H 1.445176 0.218035 0.591080 0.076 Uiso 1 1 calc GR . . . .
H14C H 1.411106 0.258944 0.543443 0.076 Uiso 1 1 calc GR . . . .
C15 C 1.2693(18) 0.1162(10) 0.6984(8) 0.026(5) Uani 1 1 d . U . . .
C16 C 1.383(2) 0.0799(13) 0.6913(11) 0.068(8) Uani 1 1 d . U . . .
H16A H 1.435540 0.099725 0.665972 0.102 Uiso 1 1 calc GR . . . .
H16B H 1.365873 0.028358 0.673268 0.102 Uiso 1 1 calc GR . . . .
H16C H 1.424244 0.087796 0.730021 0.102 Uiso 1 1 calc GR . . . .
C17 C 1.2533(18) 0.0595(11) 0.8329(9) 0.031(5) Uani 1 1 d D U . . .
C18 C 1.3722(18) 0.0368(14) 0.8541(10) 0.074(9) Uani 1 1 d D . . . .
H18A H 1.432508 0.035879 0.824455 0.111 Uiso 1 1 calc GR . . . .
H18B H 1.359012 -0.011090 0.859733 0.111 Uiso 1 1 calc GR . . . .
H18C H 1.400674 0.071172 0.891448 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.926(3) -0.0657(14) 0.8057(12) 0.077(5) Uani 1 1 d . U . . .
C20 C 0.899(2) -0.1438(12) 0.7864(11) 0.080(5) Uani 1 1 d . U . . .
H20A H 0.960671 -0.166045 0.760032 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.820189 -0.155011 0.765432 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.898043 -0.162513 0.820871 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.719(2) 0.0137(14) 0.9412(10) 0.047(7) Uani 1 1 d . . . . .
C22 C 0.648(2) -0.0493(14) 0.9436(12) 0.085(9) Uani 1 1 d . U . . .
H22A H 0.610288 -0.072926 0.904663 0.127 Uiso 1 1 calc GR . . . .
H22B H 0.586189 -0.035957 0.972410 0.127 Uiso 1 1 calc GR . . . .
H22C H 0.700068 -0.082198 0.955408 0.127 Uiso 1 1 calc GR . . . .
C23 C 0.969(4) 0.205(3) 1.055(2) 0.072(13) Uani 0.5 1 d D U P . .
C24 C 1.085(4) 0.227(3) 1.0973(19) 0.114(18) Uani 0.5 1 d D U P . .
H24A H 1.125553 0.183437 1.095942 0.170 Uiso 0.5 1 d R . P . .
H24B H 1.072403 0.250877 1.140852 0.170 Uiso 0.5 1 d R . P . .
H24C H 1.128383 0.258927 1.081102 0.170 Uiso 0.5 1 d R . P . .
C25 C 0.8165(19) 0.3695(11) 1.0700(10) 0.036(6) Uani 1 1 d . U . . .
C26 C 0.890(2) 0.3907(14) 1.1255(11) 0.084(10) Uani 1 1 d . . . . .
H26A H 0.975040 0.393355 1.116830 0.127 Uiso 1 1 calc GR . . . .
H26B H 0.874451 0.355228 1.147398 0.127 Uiso 1 1 calc GR . . . .
H26C H 0.868591 0.437814 1.149343 0.127 Uiso 1 1 calc GR . . . .
C27 C 0.429(3) 0.3252(14) 0.9758(12) 0.063(8) Uani 1 1 d . U . . .
C28 C 0.319(3) 0.3170(16) 1.0058(13) 0.106(11) Uani 1 1 d . U . . .
H28A H 0.251975 0.333960 0.986830 0.159 Uiso 1 1 calc GR . . . .
H28B H 0.328711 0.345107 1.047186 0.159 Uiso 1 1 calc GR . . . .
H28C H 0.300901 0.266239 1.003509 0.159 Uiso 1 1 calc GR . . . .
C31 C 0.456(3) 0.1199(17) 0.3723(12) 0.107(6) Uani 1 1 d D U . . .
C32 C 0.422(3) 0.0712(15) 0.3173(11) 0.107(7) Uani 1 1 d D U . . .
H32A H 0.468698 0.083993 0.286564 0.161 Uiso 1 1 calc GR . . . .
H32B H 0.336441 0.073022 0.308807 0.161 Uiso 1 1 calc GR . . . .
H32C H 0.438238 0.022538 0.318242 0.161 Uiso 1 1 calc GR . . . .
N74 N 0.384(3) 0.019(2) 0.5456(14) 0.176(11) Uani 1 1 d D U . . .
C29 C 0.329(4) 0.011(2) 0.5055(16) 0.175(11) Uani 1 1 d D U . . .
C30 C 0.281(3) 0.001(2) 0.4477(14) 0.174(11) Uani 1 1 d D U . . .
H30A H 0.295690 -0.047587 0.423699 0.261 Uiso 1 1 calc GR . . . .
H30B H 0.320457 0.036314 0.430465 0.261 Uiso 1 1 calc GR . . . .
H30C H 0.194624 0.006237 0.448606 0.261 Uiso 1 1 calc GR . . . .
N76 N 0.004(3) 0.2407(13) 0.3605(13) 0.123(8) Uani 1 1 d . U . . .
C33 C 0.083(4) 0.2219(17) 0.3825(17) 0.123(8) Uani 1 1 d . U . . .
C34 C 0.185(3) 0.2077(14) 0.4163(14) 0.121(8) Uani 1 1 d . U . . .
H34A H 0.238118 0.176968 0.389498 0.182 Uiso 1 1 calc GR . . . .
H34B H 0.156136 0.183381 0.445081 0.182 Uiso 1 1 calc GR . . . .
H34C H 0.230001 0.253069 0.436972 0.182 Uiso 1 1 calc GR . . . .
N77 N 0.702(2) 0.4826(12) 0.4735(10) 0.082(5) Uani 1 1 d D U . . .
C35 C 0.670(3) 0.5230(14) 0.5114(11) 0.081(5) Uani 1 1 d D U . . .
C36 C 0.629(2) 0.5795(13) 0.5575(10) 0.081(5) Uani 1 1 d D U . . .
H36A H 0.684224 0.589811 0.592095 0.122 Uiso 1 1 calc GR . . . .
H36B H 0.548605 0.564819 0.568079 0.122 Uiso 1 1 calc GR . . . .
H36C H 0.624628 0.622619 0.544033 0.122 Uiso 1 1 calc GR . . . .
O16 O 1.012(3) 0.9659(18) 0.9600(15) 0.26(2) Uani 1 1 d . . . A -1


_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
Dy1 O1 2.391(19) . ?
Dy1 O2 2.358(17) . ?
Dy1 O4 2.428(19) . ?
Dy1 O5 2.380(15) . ?
Dy1 O7 2.55(2) . ?
Dy1 O8 2.41(2) . ?
Dy1 O10 2.404(19) . ?
Dy1 O11 2.478(17) . ?
Dy1 O13 2.448(16) . ?
Dy1 O14 2.434(17) . ?
Dy1 N71 2.77(4) . ?
Dy1 N72 2.75(3) . ?
O1 N69 1.30(3) . ?
O2 N69 1.19(3) . ?
O3 N69 1.16(2) . ?
O4 N70 1.19(3) . ?
O5 N70 1.19(3) . ?
O6 N70 1.23(3) . ?
O7 N71 1.05(3) . ?
O8 N71 1.34(3) . ?
O9 N71 1.38(3) . ?
O10 N72 1.26(3) . ?
O11 N72 1.23(3) . ?
O12 N72 1.28(3) . ?
O13 N73 1.30(3) . ?
O14 N73 1.31(2) . ?
O15 N73 1.20(2) . ?
Ni1 N1 2.088(14) . ?
Ni1 N4 2.105(17) . ?
Ni1 N7 2.114(16) . ?
Ni1 N10 2.064(17) . ?
Ni1 N13 2.101(16) . ?
Ni1 N16 2.107(16) . ?
Ni2 N1 2.091(15) . ?
Ni2 N4 2.140(17) . ?
Ni2 N19 2.128(16) . ?
Ni2 N22 2.112(17) . ?
Ni2 N25 2.140(17) . ?
Ni2 N28 2.085(16) . ?
Ni3 N1 2.162(15) . ?
Ni3 N7 2.176(16) . ?
Ni3 N19 2.162(18) . ?
Ni3 N31 2.012(19) . ?
Ni3 N52 2.052(17) . ?
Ni3 N55 2.034(17) . ?
Ni4 N7 2.189(16) . ?
Ni4 N10 2.146(17) . ?
Ni4 N31 2.026(18) . ?
Ni4 N34 2.086(17) . ?
Ni4 N56 2.099(18) . ?
Ni4 N57 2.095(19) . ?
Ni5 N10 2.094(16) . ?
Ni5 N13 2.181(16) . ?
Ni5 N34 2.040(18) . ?
Ni5 N37 2.090(17) . ?
Ni5 N58 2.08(2) . ?
Ni5 N59 2.085(17) . ?
Ni6 N13 2.116(17) . ?
Ni6 N16 2.164(15) . ?
Ni6 N37 2.018(16) . ?
Ni6 N40 2.084(16) . ?
Ni6 N60 2.090(18) . ?
Ni6 N61 2.08(2) . ?
Ni7 N4 2.149(17) . ?
Ni7 N16 2.097(16) . ?
Ni7 N22 2.106(17) . ?
Ni7 N40 2.093(16) . ?
Ni7 N43 2.067(17) . ?
Ni7 N62 2.074(16) . ?
Ni8 N22 2.110(17) . ?
Ni8 N25 2.183(16) . ?
Ni8 N43 2.083(17) . ?
Ni8 N46 2.035(19) . ?
Ni8 N63 2.026(14) . ?
Ni8 N64 2.05(2) . ?
Ni9 N25 2.177(17) . ?
Ni9 N28 2.120(16) . ?
Ni9 N46 2.08(2) . ?
Ni9 N49 2.069(16) . ?
Ni9 N65 2.09(2) . ?
Ni9 N66 2.089(14) . ?
Ni10 N19 2.185(15) . ?
Ni10 N28 2.127(16) . ?
Ni10 N49 2.141(17) . ?
Ni10 N52 2.020(18) . ?
Ni10 N67 2.071(17) . ?
Ni10 N68 2.03(2) . ?
N1 N2 1.22(2) . ?
N2 N3 1.17(2) . ?
N4 N5 1.26(2) . ?
N5 N6 1.13(2) . ?
N7 N8 1.26(2) . ?
N8 N9 1.14(2) . ?
N10 N11 1.23(2) . ?
N11 N12 1.16(2) . ?
N13 N14 1.28(2) . ?
N14 N15 1.15(2) . ?
N16 N17 1.30(2) . ?
N17 N18 1.13(2) . ?
N19 N20 1.22(2) . ?
N20 N21 1.13(2) . ?
N22 N23 1.22(2) . ?
N23 N24 1.17(2) . ?
N25 N26 1.24(2) . ?
N26 N27 1.16(2) . ?
N28 N29 1.22(2) . ?
N29 N30 1.17(2) . ?
N31 N32 1.24(2) . ?
N32 N33 1.15(2) . ?
N34 N35 1.211(19) . ?
N35 N36 1.141(19) . ?
N37 N38 1.21(2) . ?
N38 N39 1.14(2) . ?
N40 N41 1.24(2) . ?
N41 N42 1.12(2) . ?
N43 N44 1.18(2) . ?
N44 N45 1.10(2) . ?
N46 N47 1.192(17) . ?
N47 N48 1.16(2) . ?
N49 N50 1.188(18) . ?
N50 N51 1.15(2) . ?
N52 N53 1.19(2) . ?
N53 N54 1.25(3) . ?
N55 C1 1.10(2) . ?
N56 C3 1.17(2) . ?
N57 C5 1.11(3) . ?
N58 C7 1.13(3) . ?
N59 C9 1.10(2) . ?
N60 C11 1.13(2) . ?
N61 C13 1.06(3) . ?
N62 C15 1.13(2) . ?
N63 C17 1.092(19) . ?
N64 C19 1.04(3) . ?
N65 C21 1.07(3) . ?
N66 C23 1.11(2) . ?
N67 C25 1.13(2) . ?
N68 C27 1.18(3) . ?
N75 C31 1.09(2) . ?
C1 C2 1.47(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.42(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.61(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.43(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.42(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.47(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.46(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.49(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.54(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.47(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.43(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.57(3) . ?
C24 H24A 0.9760 . ?
C24 H24B 1.0225 . ?
C24 H24C 0.9396 . ?
C25 C26 1.47(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.45(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.41(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N74 C29 1.09(2) . ?
C29 C30 1.41(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N76 C33 1.15(4) . ?
C33 C34 1.46(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N77 C35 1.10(2) . ?
C35 C36 1.43(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O1 Dy1 O4 71.5(7) . . ?
O1 Dy1 O7 105.4(7) . . ?
O1 Dy1 O8 124.9(7) . . ?
O1 Dy1 O10 144.9(7) . . ?
O1 Dy1 O11 139.3(7) . . ?
O1 Dy1 O13 72.6(6) . . ?
O1 Dy1 O14 74.6(7) . . ?
O1 Dy1 N71 114.6(9) . . ?
O1 Dy1 N72 155.6(8) . . ?
O2 Dy1 O1 49.8(7) . . ?
O2 Dy1 O4 102.7(6) . . ?
O2 Dy1 O5 81.7(6) . . ?
O2 Dy1 O7 68.7(7) . . ?
O2 Dy1 O8 75.6(6) . . ?
O2 Dy1 O10 137.4(7) . . ?
O2 Dy1 O11 156.1(6) . . ?
O2 Dy1 O13 86.8(6) . . ?
O2 Dy1 O14 120.1(6) . . ?
O2 Dy1 N71 67.8(8) . . ?
O2 Dy1 N72 154.0(8) . . ?
O4 Dy1 O7 169.3(7) . . ?
O4 Dy1 O11 70.7(6) . . ?
O4 Dy1 O13 121.8(6) . . ?
O4 Dy1 O14 74.3(6) . . ?
O4 Dy1 N71 149.2(8) . . ?
O4 Dy1 N72 96.5(8) . . ?
O5 Dy1 O1 90.7(6) . . ?
O5 Dy1 O4 50.2(6) . . ?
O5 Dy1 O7 120.5(6) . . ?
O5 Dy1 O8 72.4(6) . . ?
O5 Dy1 O10 122.8(6) . . ?
O5 Dy1 O11 76.6(5) . . ?
O5 Dy1 O13 163.3(5) . . ?
O5 Dy1 O14 124.2(6) . . ?
O5 Dy1 N71 99.0(8) . . ?
O5 Dy1 N72 97.8(7) . . ?
O7 Dy1 N71 22.4(7) . . ?
O7 Dy1 N72 89.9(8) . . ?
O8 Dy1 O4 121.6(7) . . ?
O8 Dy1 O7 51.2(7) . . ?
O8 Dy1 O11 88.2(6) . . ?
O8 Dy1 O13 116.4(7) . . ?
O8 Dy1 O14 156.7(6) . . ?
O8 Dy1 N71 29.0(7) . . ?
O8 Dy1 N72 79.5(8) . . ?
O10 Dy1 O4 119.9(7) . . ?
O10 Dy1 O7 68.7(7) . . ?
O10 Dy1 O8 79.8(7) . . ?
O10 Dy1 O11 53.2(7) . . ?
O10 Dy1 O13 73.7(7) . . ?
O10 Dy1 O14 77.2(6) . . ?
O10 Dy1 N71 73.7(8) . . ?
O10 Dy1 N72 27.2(7) . . ?
O11 Dy1 O7 114.4(7) . . ?
O11 Dy1 N71 105.6(8) . . ?
O11 Dy1 N72 26.5(6) . . ?
O13 Dy1 O7 65.4(6) . . ?
O13 Dy1 O11 116.5(6) . . ?
O13 Dy1 N71 87.7(8) . . ?
O13 Dy1 N72 97.9(7) . . ?
O14 Dy1 O7 115.2(6) . . ?
O14 Dy1 O11 81.1(6) . . ?
O14 Dy1 O13 52.8(6) . . ?
O14 Dy1 N71 136.3(8) . . ?
O14 Dy1 N72 81.8(7) . . ?
N72 Dy1 N71 86.8(9) . . ?
N69 O1 Dy1 98.5(16) . . ?
N69 O2 Dy1 103.8(17) . . ?
N70 O4 Dy1 94.8(18) . . ?
N70 O5 Dy1 97.3(17) . . ?
N71 O7 Dy1 91(3) . . ?
N71 O8 Dy1 91(2) . . ?
N72 O10 Dy1 92.0(18) . . ?
N72 O11 Dy1 89.3(18) . . ?
N73 O13 Dy1 95.7(15) . . ?
N73 O14 Dy1 96.1(15) . . ?
O1 N69 Dy1 55.1(12) . . ?
O2 N69 Dy1 52.6(13) . . ?
O2 N69 O1 107(2) . . ?
O3 N69 Dy1 172(2) . . ?
O3 N69 O1 122(3) . . ?
O3 N69 O2 131(3) . . ?
O4 N70 Dy1 60.0(15) . . ?
O4 N70 O6 120(3) . . ?
O5 N70 Dy1 57.7(14) . . ?
O5 N70 O4 118(3) . . ?
O5 N70 O6 123(3) . . ?
O6 N70 Dy1 176(2) . . ?
O7 N71 Dy1 67(2) . . ?
O7 N71 O8 126(4) . . ?
O7 N71 O9 135(4) . . ?
O8 N71 Dy1 60.2(18) . . ?
O8 N71 O9 98(3) . . ?
O9 N71 Dy1 158(3) . . ?
O10 N72 Dy1 60.7(16) . . ?
O10 N72 O12 118(3) . . ?
O11 N72 Dy1 64.1(15) . . ?
O11 N72 O10 123(3) . . ?
O11 N72 O12 112(3) . . ?
O12 N72 Dy1 168(2) . . ?
O13 N73 Dy1 57.6(12) . . ?
O13 N73 O14 112(2) . . ?
O14 N73 Dy1 57.0(12) . . ?
O15 N73 Dy1 168.1(18) . . ?
O15 N73 O13 125(2) . . ?
O15 N73 O14 123(2) . . ?
N1 Ni1 N4 81.4(6) . . ?
N1 Ni1 N7 83.4(6) . . ?
N1 Ni1 N13 176.9(6) . . ?
N1 Ni1 N16 97.0(6) . . ?
N4 Ni1 N7 96.3(7) . . ?
N4 Ni1 N16 81.6(6) . . ?
N10 Ni1 N1 100.5(6) . . ?
N10 Ni1 N4 178.2(6) . . ?
N10 Ni1 N7 84.1(6) . . ?
N10 Ni1 N13 82.6(6) . . ?
N10 Ni1 N16 98.0(7) . . ?
N13 Ni1 N4 95.6(6) . . ?
N13 Ni1 N7 97.2(6) . . ?
N13 Ni1 N16 82.3(6) . . ?
N16 Ni1 N7 177.8(6) . . ?
N1 Ni2 N4 80.5(6) . . ?
N1 Ni2 N19 83.5(6) . . ?
N1 Ni2 N22 98.0(6) . . ?
N1 Ni2 N25 175.9(6) . . ?
N19 Ni2 N4 97.5(6) . . ?
N19 Ni2 N25 94.8(7) . . ?
N22 Ni2 N4 81.7(6) . . ?
N22 Ni2 N19 178.1(7) . . ?
N22 Ni2 N25 83.6(6) . . ?
N25 Ni2 N4 96.1(6) . . ?
N28 Ni2 N1 100.3(6) . . ?
N28 Ni2 N4 178.9(6) . . ?
N28 Ni2 N19 83.4(6) . . ?
N28 Ni2 N22 97.4(6) . . ?
N28 Ni2 N25 83.2(6) . . ?
N1 Ni3 N7 80.2(6) . . ?
N19 Ni3 N1 81.1(6) . . ?
N19 Ni3 N7 94.8(6) . . ?
N31 Ni3 N1 91.4(7) . . ?
N31 Ni3 N7 79.7(7) . . ?
N31 Ni3 N19 171.4(7) . . ?
N31 Ni3 N52 103.6(7) . . ?
N31 Ni3 N55 92.6(7) . . ?
N52 Ni3 N1 90.6(6) . . ?
N52 Ni3 N7 170.4(7) . . ?
N52 Ni3 N19 80.9(6) . . ?
N55 Ni3 N1 171.5(6) . . ?
N55 Ni3 N7 93.2(6) . . ?
N55 Ni3 N19 94.2(7) . . ?
N55 Ni3 N52 95.6(7) . . ?
N10 Ni4 N7 80.4(6) . . ?
N31 Ni4 N7 79.0(7) . . ?
N31 Ni4 N10 91.9(7) . . ?
N31 Ni4 N34 166.9(7) . . ?
N31 Ni4 N56 101.4(7) . . ?
N31 Ni4 N57 91.3(7) . . ?
N34 Ni4 N7 91.1(6) . . ?
N34 Ni4 N10 77.9(7) . . ?
N34 Ni4 N56 88.1(7) . . ?
N34 Ni4 N57 97.7(7) . . ?
N56 Ni4 N7 96.0(7) . . ?
N56 Ni4 N10 165.4(7) . . ?
N57 Ni4 N7 169.3(6) . . ?
N57 Ni4 N10 95.5(7) . . ?
N57 Ni4 N56 90.3(7) . . ?
N10 Ni5 N13 80.0(6) . . ?
N34 Ni5 N10 80.1(7) . . ?
N34 Ni5 N13 92.3(7) . . ?
N34 Ni5 N37 169.2(7) . . ?
N34 Ni5 N58 96.7(7) . . ?
N34 Ni5 N59 90.4(7) . . ?
N37 Ni5 N10 93.6(6) . . ?
N37 Ni5 N13 77.9(6) . . ?
N58 Ni5 N10 95.5(7) . . ?
N58 Ni5 N13 169.1(7) . . ?
N58 Ni5 N37 92.5(7) . . ?
N58 Ni5 N59 92.3(6) . . ?
N59 Ni5 N10 168.3(7) . . ?
N59 Ni5 N13 93.7(6) . . ?
N59 Ni5 N37 94.7(6) . . ?
N13 Ni6 N16 80.6(6) . . ?
N37 Ni6 N13 81.1(7) . . ?
N37 Ni6 N16 92.2(6) . . ?
N37 Ni6 N40 172.0(7) . . ?
N37 Ni6 N60 96.0(7) . . ?
N37 Ni6 N61 90.7(7) . . ?
N40 Ni6 N13 93.0(6) . . ?
N40 Ni6 N16 81.4(6) . . ?
N40 Ni6 N60 89.5(6) . . ?
N60 Ni6 N13 91.2(6) . . ?
N60 Ni6 N16 167.4(7) . . ?
N61 Ni6 N13 171.3(7) . . ?
N61 Ni6 N16 97.0(7) . . ?
N61 Ni6 N40 94.9(7) . . ?
N61 Ni6 N60 92.4(7) . . ?
N16 Ni7 N4 80.8(6) . . ?
N16 Ni7 N22 99.0(6) . . ?
N22 Ni7 N4 81.6(6) . . ?
N40 Ni7 N4 91.7(6) . . ?
N40 Ni7 N16 82.8(6) . . ?
N40 Ni7 N22 172.7(7) . . ?
N43 Ni7 N4 91.0(7) . . ?
N43 Ni7 N16 171.7(7) . . ?
N43 Ni7 N22 80.7(7) . . ?
N43 Ni7 N40 96.5(7) . . ?
N43 Ni7 N62 92.8(6) . . ?
N62 Ni7 N4 173.1(7) . . ?
N62 Ni7 N16 95.4(6) . . ?
N62 Ni7 N22 93.3(6) . . ?
N62 Ni7 N40 93.6(6) . . ?
N22 Ni8 N25 82.7(7) . . ?
N43 Ni8 N22 80.2(6) . . ?
N43 Ni8 N25 91.4(6) . . ?
N46 Ni8 N22 93.9(7) . . ?
N46 Ni8 N25 80.7(7) . . ?
N46 Ni8 N43 170.8(7) . . ?
N46 Ni8 N64 97.6(8) . . ?
N63 Ni8 N22 95.1(7) . . ?
N63 Ni8 N25 170.3(7) . . ?
N63 Ni8 N43 97.6(7) . . ?
N63 Ni8 N46 90.0(7) . . ?
N63 Ni8 N64 92.3(8) . . ?
N64 Ni8 N22 166.3(8) . . ?
N64 Ni8 N25 91.9(8) . . ?
N64 Ni8 N43 87.4(8) . . ?
N28 Ni9 N25 81.5(6) . . ?
N46 Ni9 N25 80.0(7) . . ?
N46 Ni9 N28 92.1(7) . . ?
N46 Ni9 N65 95.4(8) . . ?
N46 Ni9 N66 92.5(7) . . ?
N49 Ni9 N25 91.9(6) . . ?
N49 Ni9 N28 81.4(6) . . ?
N49 Ni9 N46 170.3(7) . . ?
N49 Ni9 N65 89.8(7) . . ?
N49 Ni9 N66 95.3(6) . . ?
N65 Ni9 N25 89.5(7) . . ?
N65 Ni9 N28 167.1(7) . . ?
N66 Ni9 N25 172.0(7) . . ?
N66 Ni9 N28 96.2(6) . . ?
N66 Ni9 N65 94.0(7) . . ?
N28 Ni10 N19 81.1(6) . . ?
N28 Ni10 N49 79.6(6) . . ?
N49 Ni10 N19 88.6(6) . . ?
N52 Ni10 N19 81.0(7) . . ?
N52 Ni10 N28 93.2(7) . . ?
N52 Ni10 N49 168.2(7) . . ?
N52 Ni10 N67 92.8(7) . . ?
N52 Ni10 N68 98.1(7) . . ?
N67 Ni10 N19 170.5(7) . . ?
N67 Ni10 N28 92.2(6) . . ?
N67 Ni10 N49 96.8(6) . . ?
N68 Ni10 N19 96.2(7) . . ?
N68 Ni10 N28 167.9(7) . . ?
N68 Ni10 N49 88.5(7) . . ?
N68 Ni10 N67 91.7(7) . . ?
Ni1 N1 Ni2 100.1(6) . . ?
Ni1 N1 Ni3 98.7(6) . . ?
Ni2 N1 Ni3 98.2(7) . . ?
N2 N1 Ni1 123.5(14) . . ?
N2 N1 Ni2 119.7(13) . . ?
N2 N1 Ni3 112.0(13) . . ?
N3 N2 N1 175(2) . . ?
Ni1 N4 Ni2 98.0(7) . . ?
Ni1 N4 Ni7 98.0(8) . . ?
Ni2 N4 Ni7 97.2(6) . . ?
N5 N4 Ni1 124.1(14) . . ?
N5 N4 Ni2 121.8(15) . . ?
N5 N4 Ni7 112.4(13) . . ?
N6 N5 N4 178(2) . . ?
Ni1 N7 Ni3 97.5(6) . . ?
Ni1 N7 Ni4 96.3(7) . . ?
Ni3 N7 Ni4 94.9(6) . . ?
N8 N7 Ni1 125.4(13) . . ?
N8 N7 Ni3 120.4(14) . . ?
N8 N7 Ni4 115.9(12) . . ?
N9 N8 N7 176(2) . . ?
Ni1 N10 Ni4 99.2(7) . . ?
Ni1 N10 Ni5 100.7(7) . . ?
Ni5 N10 Ni4 98.7(6) . . ?
N11 N10 Ni1 120.9(13) . . ?
N11 N10 Ni4 115.6(13) . . ?
N11 N10 Ni5 117.9(14) . . ?
N12 N11 N10 178(2) . . ?
Ni1 N13 Ni5 96.7(7) . . ?
Ni1 N13 Ni6 99.4(7) . . ?
Ni6 N13 Ni5 97.2(7) . . ?
N14 N13 Ni1 126.0(14) . . ?
N14 N13 Ni5 117.6(12) . . ?
N14 N13 Ni6 114.7(13) . . ?
N15 N14 N13 177(2) . . ?
Ni1 N16 Ni6 97.7(6) . . ?
Ni7 N16 Ni1 99.6(7) . . ?
Ni7 N16 Ni6 96.3(6) . . ?
N17 N16 Ni1 125.1(13) . . ?
N17 N16 Ni6 113.4(13) . . ?
N17 N16 Ni7 119.3(12) . . ?
N18 N17 N16 175(2) . . ?
Ni2 N19 Ni3 97.1(7) . . ?
Ni2 N19 Ni10 96.1(6) . . ?
Ni3 N19 Ni10 94.3(6) . . ?
N20 N19 Ni2 126.1(14) . . ?
N20 N19 Ni3 123.1(14) . . ?
N20 N19 Ni10 113.1(14) . . ?
N21 N20 N19 177(2) . . ?
Ni7 N22 Ni2 99.5(7) . . ?
Ni7 N22 Ni8 98.1(7) . . ?
Ni8 N22 Ni2 98.4(8) . . ?
N23 N22 Ni2 121.0(14) . . ?
N23 N22 Ni7 118.3(14) . . ?
N23 N22 Ni8 117.2(14) . . ?
N24 N23 N22 173(2) . . ?
Ni2 N25 Ni8 95.3(7) . . ?
Ni2 N25 Ni9 96.0(7) . . ?
Ni9 N25 Ni8 95.6(6) . . ?
N26 N25 Ni2 128.2(14) . . ?
N26 N25 Ni8 116.7(13) . . ?
N26 N25 Ni9 118.2(15) . . ?
N27 N26 N25 178(2) . . ?
Ni2 N28 Ni9 99.4(7) . . ?
Ni2 N28 Ni10 99.2(6) . . ?
Ni9 N28 Ni10 98.5(7) . . ?
N29 N28 Ni2 121.1(15) . . ?
N29 N28 Ni9 117.8(14) . . ?
N29 N28 Ni10 116.8(14) . . ?
N30 N29 N28 170(3) . . ?
Ni3 N31 Ni4 105.6(8) . . ?
N32 N31 Ni3 129.9(16) . . ?
N32 N31 Ni4 123.2(16) . . ?
N33 N32 N31 174(2) . . ?
Ni5 N34 Ni4 102.5(8) . . ?
N35 N34 Ni4 126.6(15) . . ?
N35 N34 Ni5 129.2(15) . . ?
N36 N35 N34 178(2) . . ?
Ni6 N37 Ni5 103.4(8) . . ?
N38 N37 Ni5 121.7(13) . . ?
N38 N37 Ni6 124.0(14) . . ?
N39 N38 N37 178(2) . . ?
Ni6 N40 Ni7 98.9(7) . . ?
N41 N40 Ni6 116.4(13) . . ?
N41 N40 Ni7 118.5(13) . . ?
N42 N41 N40 175(2) . . ?
Ni7 N43 Ni8 100.2(8) . . ?
N44 N43 Ni7 131.4(17) . . ?
N44 N43 Ni8 127.3(16) . . ?
N45 N44 N43 172(3) . . ?
Ni8 N46 Ni9 103.6(8) . . ?
N47 N46 Ni8 127.7(18) . . ?
N47 N46 Ni9 127.5(18) . . ?
N48 N47 N46 178(3) . . ?
Ni9 N49 Ni10 99.6(7) . . ?
N50 N49 Ni9 129.9(15) . . ?
N50 N49 Ni10 126.0(15) . . ?
N51 N50 N49 178(3) . . ?
Ni10 N52 Ni3 103.0(8) . . ?
N53 N52 Ni3 119.4(16) . . ?
N53 N52 Ni10 117.4(16) . . ?
N52 N53 N54 177(3) . . ?
C1 N55 Ni3 169(2) . . ?
C3 N56 Ni4 159.2(17) . . ?
C5 N57 Ni4 161(2) . . ?
C7 N58 Ni5 168(2) . . ?
C9 N59 Ni5 164.2(18) . . ?
C11 N60 Ni6 171(2) . . ?
C13 N61 Ni6 163(2) . . ?
C15 N62 Ni7 166.0(16) . . ?
C17 N63 Ni8 159.0(18) . . ?
C19 N64 Ni8 164(3) . . ?
C21 N65 Ni9 168(2) . . ?
C23 N66 Ni9 142(3) . . ?
C25 N67 Ni10 162.2(19) . . ?
C27 N68 Ni10 170(2) . . ?
N55 C1 C2 174(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N56 C3 C4 175(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N57 C5 C6 176(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N58 C7 C8 177(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N59 C9 C10 177(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N60 C11 C12 178(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N61 C13 C14 176(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N62 C15 C16 177(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N63 C17 C18 177(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N64 C19 C20 174(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N65 C21 C22 178(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N66 C23 C24 172(5) . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 117.2 . . ?
C23 C24 H24C 102.6 . . ?
H24A C24 H24B 106.4 . . ?
H24A C24 H24C 113.3 . . ?
H24B C24 H24C 109.2 . . ?
N67 C25 C26 176(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N68 C27 C28 164(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N75 C31 C32 173(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N74 C29 C30 167(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N76 C33 C34 172(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N77 C35 C36 175(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
