# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_(l1ni)2
_database_code_depnum_ccdc_archive 'CCDC 2242512'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H48 F2 N4 Ni2 O7, C1.59 H3.20 O1.60, C0.41 H0.81 O0.40'
_chemical_formula_sum            'C34 H52 F2 N4 Ni2 O9'
_chemical_formula_weight         816.21
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7730(5)
_cell_length_b                   12.7347(5)
_cell_length_c                   20.8529(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.829(2)
_cell_angle_gamma                90
_cell_volume                     3918.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.849
_cell_measurement_theta_min      3.304
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61192
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6975
_reflns_number_total             8099
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.038
_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)+(0.0311P)²+2.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0740
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(O8) = Uanis(O8A)
Uanis(O9) = Uanis(O9A)
3. Others
 Sof(O8A)=Sof(C33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(O8)=Sof(C33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
 Sof(O9A)=Sof(H9A)=1-FVAR(2)
 Sof(O9)=Sof(H9)=FVAR(2)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C22(H22A,H22B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C16(H16), C17(H17), C19(H19), C21(H21)
4.d Tetrahedral OH refined with riding coordinates:
 O9(H9), O9A(H9A)
4.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C34A(H34D,H34E,H34F)
;
_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
Ni1 Ni 0.73321(2) 0.60014(2) 0.66695(2) 0.02454(6) Uani 1 1 d . . . . .
Ni2 Ni 0.85234(2) 0.42492(2) 0.65651(2) 0.02149(6) Uani 1 1 d . . . . .
F1 F 0.46222(9) 0.18607(10) 0.55613(7) 0.0566(4) Uani 1 1 d . . . . .
F2 F 0.66590(10) 0.52510(13) 0.35044(6) 0.0608(4) Uani 1 1 d . . . . .
O1 O 0.71173(8) 0.44495(9) 0.67742(6) 0.0249(2) Uani 1 1 d . . . . .
O2 O 0.81747(8) 0.54111(9) 0.59488(5) 0.0242(2) Uani 1 1 d . . . . .
O3 O 0.78358(9) 0.74623(10) 0.64900(7) 0.0348(3) Uani 1 1 d . . . . .
O4 O 0.92495(9) 0.72633(11) 0.69111(7) 0.0401(3) Uani 1 1 d . . . . .
O5 O 0.85312(8) 0.55412(10) 0.71812(6) 0.0285(3) Uani 1 1 d G . . . .
H5A H 0.884871 0.611670 0.718677 0.043 Uiso 1 1 d G U . . .
H5B H 0.855809 0.532796 0.757790 0.043 Uiso 1 1 d G U . . .
O6 O 0.86459(8) 0.32059(10) 0.73054(6) 0.0291(3) Uani 1 1 d . . . . .
O7 O 0.84926(11) 0.42622(11) 0.81488(6) 0.0427(3) Uani 1 1 d . . . . .
N1 N 0.61547(10) 0.61408(11) 0.61460(7) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.66242(11) 0.66229(13) 0.74436(8) 0.0381(4) Uani 1 1 d . . . . .
N3 N 0.83507(9) 0.31877(11) 0.58591(7) 0.0229(3) Uani 1 1 d . . . . .
N4 N 0.99461(9) 0.41521(11) 0.64395(7) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.64989(11) 0.38613(13) 0.64746(8) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.65310(12) 0.27610(14) 0.65669(9) 0.0288(4) Uani 1 1 d . . . . .
H2 H 0.699257 0.247155 0.684692 0.035 Uiso 1 1 calc R U . . .
C3 C 0.59125(12) 0.20985(15) 0.62625(9) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.594722 0.136123 0.632847 0.040 Uiso 1 1 calc R U . . .
C4 C 0.52401(13) 0.25253(16) 0.58591(10) 0.0364(4) Uani 1 1 d . . . . .
C5 C 0.51620(12) 0.35788(16) 0.57594(9) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.468457 0.384624 0.548434 0.040 Uiso 1 1 calc R U . . .
C6 C 0.57905(11) 0.42733(14) 0.60649(8) 0.0263(4) Uani 1 1 d . . . . .
C7 C 0.56395(11) 0.53836(14) 0.59508(8) 0.0280(4) Uani 1 1 d . . . . .
H7 H 0.510382 0.556948 0.570629 0.034 Uiso 1 1 calc R U . . .
C8 C 0.58247(13) 0.72153(15) 0.60543(10) 0.0361(4) Uani 1 1 d . . . . .
H8A H 0.533934 0.722486 0.570958 0.043 Uiso 1 1 calc R U . . .
H8B H 0.632578 0.766635 0.591755 0.043 Uiso 1 1 calc R U . . .
C9 C 0.54536(15) 0.76601(16) 0.66754(11) 0.0442(5) Uani 1 1 d . . . . .
C10 C 0.45375(15) 0.7152(2) 0.68040(13) 0.0561(6) Uani 1 1 d . . . . .
H10A H 0.408950 0.735301 0.646379 0.084 Uiso 1 1 calc R U . . .
H10B H 0.433461 0.739312 0.721954 0.084 Uiso 1 1 calc R U . . .
H10C H 0.460378 0.638662 0.681077 0.084 Uiso 1 1 calc R U . . .
C11 C 0.5286(2) 0.88413(19) 0.65481(16) 0.0697(8) Uani 1 1 d . . . . .
H11A H 0.585476 0.917793 0.643948 0.104 Uiso 1 1 calc R U . . .
H11B H 0.506003 0.917025 0.693392 0.104 Uiso 1 1 calc R U . . .
H11C H 0.483617 0.892475 0.619030 0.104 Uiso 1 1 calc R U . . .
C12 C 0.61406(15) 0.76175(17) 0.72529(11) 0.0471(5) Uani 1 1 d . . . . .
H12A H 0.661216 0.814868 0.717541 0.056 Uiso 1 1 calc R U . . .
H12B H 0.581965 0.785819 0.763183 0.056 Uiso 1 1 calc R U . . .
C13 C 0.60115(16) 0.58124(18) 0.76915(11) 0.0469(5) Uani 1 1 d . . . . .
H13A H 0.559072 0.557403 0.734355 0.070 Uiso 1 1 calc R U . . .
H13B H 0.566791 0.611183 0.803771 0.070 Uiso 1 1 calc R U . . .
H13C H 0.637075 0.521565 0.785708 0.070 Uiso 1 1 calc R U . . .
C14 C 0.72809(18) 0.6904(2) 0.79753(11) 0.0586(7) Uani 1 1 d . . . . .
H14A H 0.758930 0.626840 0.813641 0.088 Uiso 1 1 calc R U . . .
H14B H 0.695913 0.723249 0.832295 0.088 Uiso 1 1 calc R U . . .
H14C H 0.772882 0.739705 0.781858 0.088 Uiso 1 1 calc R U . . .
C15 C 0.78191(10) 0.53286(14) 0.53592(8) 0.0239(3) Uani 1 1 d . . . . .
C16 C 0.75690(12) 0.62589(15) 0.50255(9) 0.0301(4) Uani 1 1 d . . . . .
H16 H 0.766853 0.691803 0.523031 0.036 Uiso 1 1 calc R U . . .
C17 C 0.71848(13) 0.62320(17) 0.44110(9) 0.0368(4) Uani 1 1 d . . . . .
H17 H 0.701925 0.686359 0.419288 0.044 Uiso 1 1 calc R U . . .
C18 C 0.70442(13) 0.52699(19) 0.41172(9) 0.0402(5) Uani 1 1 d . . . . .
C19 C 0.72725(12) 0.43490(17) 0.44113(9) 0.0339(4) Uani 1 1 d . . . . .
H19 H 0.716288 0.370164 0.419473 0.041 Uiso 1 1 calc R U . . .
C20 C 0.76740(11) 0.43572(14) 0.50413(8) 0.0254(3) Uani 1 1 d . . . . .
C21 C 0.79782(11) 0.33525(14) 0.52994(8) 0.0255(3) Uani 1 1 d . . . . .
H21 H 0.789334 0.275868 0.502737 0.031 Uiso 1 1 calc R U . . .
C22 C 0.87831(11) 0.21704(14) 0.59772(9) 0.0281(4) Uani 1 1 d . . . . .
H22A H 0.853016 0.164938 0.566483 0.034 Uiso 1 1 calc R U . . .
H22B H 0.865729 0.192406 0.641422 0.034 Uiso 1 1 calc R U . . .
C23 C 0.98134(12) 0.22618(14) 0.59126(9) 0.0317(4) Uani 1 1 d . . . . .
C24 C 1.00280(13) 0.24705(18) 0.52129(10) 0.0408(5) Uani 1 1 d . . . . .
H24A H 0.983045 0.187032 0.494721 0.061 Uiso 1 1 calc R U . . .
H24B H 1.068241 0.257063 0.518354 0.061 Uiso 1 1 calc R U . . .
H24C H 0.970855 0.310418 0.506022 0.061 Uiso 1 1 calc R U . . .
C25 C 1.02196(15) 0.11859(17) 0.61029(13) 0.0495(6) Uani 1 1 d . . . . .
H25A H 1.008179 0.102481 0.654712 0.074 Uiso 1 1 calc R U . . .
H25B H 1.087806 0.120496 0.606563 0.074 Uiso 1 1 calc R U . . .
H25C H 0.995736 0.064331 0.581687 0.074 Uiso 1 1 calc R U . . .
C26 C 1.02604(12) 0.30395(14) 0.63972(9) 0.0303(4) Uani 1 1 d . . . . .
H26A H 1.021332 0.272714 0.682902 0.036 Uiso 1 1 calc R U . . .
H26B H 1.091351 0.306215 0.631212 0.036 Uiso 1 1 calc R U . . .
C27 C 1.01697(12) 0.47789(15) 0.58726(9) 0.0319(4) Uani 1 1 d . . . . .
H27A H 0.980176 0.453825 0.549712 0.048 Uiso 1 1 calc R U . . .
H27B H 1.081351 0.469277 0.579242 0.048 Uiso 1 1 calc R U . . .
H27C H 1.004204 0.552143 0.595223 0.048 Uiso 1 1 calc R U . . .
C28 C 1.04487(13) 0.46072(17) 0.70068(9) 0.0369(4) Uani 1 1 d . . . . .
H28A H 1.029843 0.535379 0.704253 0.055 Uiso 1 1 calc R U . . .
H28B H 1.110161 0.452991 0.695730 0.055 Uiso 1 1 calc R U . . .
H28C H 1.027826 0.423862 0.739533 0.055 Uiso 1 1 calc R U . . .
C29 C 0.86485(13) 0.77471(15) 0.65848(9) 0.0320(4) Uani 1 1 d . . . . .
C30 C 0.89105(15) 0.87722(16) 0.62767(10) 0.0430(5) Uani 1 1 d . . . . .
H30A H 0.872196 0.876041 0.581954 0.065 Uiso 1 1 calc R U . . .
H30B H 0.956899 0.886416 0.632428 0.065 Uiso 1 1 calc R U . . .
H30C H 0.861007 0.935582 0.648680 0.065 Uiso 1 1 calc R U . . .
C31 C 0.85350(12) 0.33654(15) 0.78911(8) 0.0310(4) Uani 1 1 d . . . . .
C32 C 0.84696(16) 0.24134(18) 0.83133(10) 0.0466(5) Uani 1 1 d . . . . .
H32A H 0.813576 0.185828 0.807770 0.070 Uiso 1 1 calc R U . . .
H32B H 0.815024 0.259830 0.869838 0.070 Uiso 1 1 calc R U . . .
H32C H 0.908028 0.216332 0.843877 0.070 Uiso 1 1 calc R U . . .
O8 O 0.69470(17) 0.3518(2) 0.92954(15) 0.0797(8) Uani 0.796(3) 1 d . . P A 1
O9 O 0.7839(2) 0.4881(3) 0.92116(12) 0.0833(10) Uani 0.807(5) 1 d . . P A 1
H9 H 0.811395 0.447800 0.896903 0.125 Uiso 0.807(5) 1 calc R U P A 1
C33 C 0.7194(2) 0.4378(2) 0.94644(16) 0.0430(6) Uani 0.796(3) 1 d . . P A 1
C34 C 0.6800(5) 0.4965(6) 1.0018(3) 0.0655(13) Uani 0.796(3) 1 d . . P A 1
H34A H 0.721616 0.491500 1.039754 0.098 Uiso 0.796(3) 1 calc R U P A 1
H34B H 0.621449 0.465542 1.011453 0.098 Uiso 0.796(3) 1 calc R U P A 1
H34C H 0.671358 0.570480 0.990053 0.098 Uiso 0.796(3) 1 calc R U P A 1
O8A O 0.7607(7) -0.0944(8) 0.4386(6) 0.0797(8) Uani 0.204(3) 1 d . . P A 2
O9A O 0.7551(11) 0.0766(12) 0.4240(6) 0.0833(10) Uani 0.193(5) 1 d . . P A 2
H9A H 0.754718 0.128697 0.448732 0.125 Uiso 0.193(5) 1 calc R U P A 2
C33A C 0.7340(7) -0.0053(10) 0.4545(6) 0.0430(6) Uani 0.204(3) 1 d . . P A 2
C34A C 0.670(3) 0.013(3) 0.5084(15) 0.0655(13) Uani 0.204(3) 1 d . . P A 2
H34D H 0.676190 0.086041 0.523302 0.098 Uiso 0.204(3) 1 calc R U P A 2
H34E H 0.685999 -0.034551 0.544090 0.098 Uiso 0.204(3) 1 calc R U P A 2
H34F H 0.607756 0.000238 0.492639 0.098 Uiso 0.204(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.8568(3) . ?
Ni1 O1 2.0152(12) . ?
Ni1 O2 2.1349(12) . ?
Ni1 O3 2.0451(13) . ?
Ni1 O5 2.1054(13) . ?
Ni1 N1 2.0153(15) . ?
Ni1 N2 2.1195(16) . ?
Ni2 O1 2.1586(12) . ?
Ni2 O2 2.0102(11) . ?
Ni2 O5 2.0871(12) . ?
Ni2 O6 2.0380(12) . ?
Ni2 N3 2.0057(14) . ?
Ni2 N4 2.1344(14) . ?
F1 C4 1.371(2) . ?
F2 C18 1.373(2) . ?
O1 C1 1.315(2) . ?
O2 C15 1.317(2) . ?
O3 C29 1.260(2) . ?
O4 C29 1.254(2) . ?
O6 C31 1.257(2) . ?
O7 C31 1.265(2) . ?
N1 C7 1.282(2) . ?
N1 C8 1.462(2) . ?
N2 C12 1.498(3) . ?
N2 C13 1.483(3) . ?
N2 C14 1.481(3) . ?
N3 C21 1.283(2) . ?
N3 C22 1.460(2) . ?
N4 C26 1.495(2) . ?
N4 C27 1.477(2) . ?
N4 C28 1.483(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.418(2) . ?
C2 C3 1.376(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.362(3) . ?
C5 C6 1.411(2) . ?
C6 C7 1.449(3) . ?
C8 C9 1.539(3) . ?
C9 C10 1.535(3) . ?
C9 C11 1.545(3) . ?
C9 C12 1.537(3) . ?
C15 C16 1.414(2) . ?
C15 C20 1.415(2) . ?
C16 C17 1.376(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.358(3) . ?
C19 C20 1.414(2) . ?
C20 C21 1.451(2) . ?
C22 C23 1.539(2) . ?
C23 C24 1.532(3) . ?
C23 C25 1.540(3) . ?
C23 C26 1.540(3) . ?
C29 C30 1.514(3) . ?
C31 C32 1.504(3) . ?
O8 C33 1.201(4) . ?
O9 C33 1.283(4) . ?
C33 C34 1.516(9) . ?
O8A C33A 1.251(16) . ?
O9A C33A 1.268(17) . ?
C33A C34A 1.52(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
O1 Ni1 Ni2 48.94(3) . . ?
O1 Ni1 O2 80.29(5) . . ?
O1 Ni1 O3 166.57(5) . . ?
O1 Ni1 O5 78.77(5) . . ?
O1 Ni1 N2 101.39(6) . . ?
O2 Ni1 Ni2 44.65(3) . . ?
O3 Ni1 Ni2 117.74(4) . . ?
O3 Ni1 O2 87.79(5) . . ?
O3 Ni1 O5 92.37(5) . . ?
O3 Ni1 N2 89.85(6) . . ?
O5 Ni1 Ni2 46.78(3) . . ?
O5 Ni1 O2 75.73(5) . . ?
O5 Ni1 N2 98.77(6) . . ?
N1 Ni1 Ni2 123.09(4) . . ?
N1 Ni1 O1 90.50(5) . . ?
N1 Ni1 O2 99.63(5) . . ?
N1 Ni1 O3 97.63(6) . . ?
N1 Ni1 O5 168.84(5) . . ?
N1 Ni1 N2 86.25(6) . . ?
N2 Ni1 Ni2 132.74(5) . . ?
N2 Ni1 O2 173.91(6) . . ?
O1 Ni2 Ni1 44.74(3) . . ?
O2 Ni2 Ni1 48.27(3) . . ?
O2 Ni2 O1 79.83(5) . . ?
O2 Ni2 O5 78.85(5) . . ?
O2 Ni2 O6 167.03(5) . . ?
O2 Ni2 N4 100.77(5) . . ?
O5 Ni2 Ni1 47.32(4) . . ?
O5 Ni2 O1 76.03(5) . . ?
O5 Ni2 N4 98.38(5) . . ?
O6 Ni2 Ni1 118.91(4) . . ?
O6 Ni2 O1 88.53(5) . . ?
O6 Ni2 O5 92.87(5) . . ?
O6 Ni2 N4 90.23(5) . . ?
N3 Ni2 Ni1 121.72(4) . . ?
N3 Ni2 O1 97.99(5) . . ?
N3 Ni2 O2 90.43(5) . . ?
N3 Ni2 O5 168.45(5) . . ?
N3 Ni2 O6 96.89(5) . . ?
N3 Ni2 N4 87.78(5) . . ?
N4 Ni2 Ni1 131.96(4) . . ?
N4 Ni2 O1 174.20(5) . . ?
Ni1 O1 Ni2 86.31(4) . . ?
C1 O1 Ni1 128.06(11) . . ?
C1 O1 Ni2 119.31(10) . . ?
Ni2 O2 Ni1 87.08(4) . . ?
C15 O2 Ni1 117.75(10) . . ?
C15 O2 Ni2 128.02(11) . . ?
C29 O3 Ni1 125.83(13) . . ?
Ni2 O5 Ni1 85.91(4) . . ?
C31 O6 Ni2 128.30(12) . . ?
C7 N1 Ni1 126.06(13) . . ?
C7 N1 C8 118.26(16) . . ?
C8 N1 Ni1 115.26(12) . . ?
C12 N2 Ni1 111.12(13) . . ?
C13 N2 Ni1 109.77(12) . . ?
C13 N2 C12 112.94(17) . . ?
C14 N2 Ni1 109.32(13) . . ?
C14 N2 C12 106.29(17) . . ?
C14 N2 C13 107.21(18) . . ?
C21 N3 Ni2 126.22(12) . . ?
C21 N3 C22 117.59(15) . . ?
C22 N3 Ni2 115.82(11) . . ?
C26 N4 Ni2 111.88(10) . . ?
C27 N4 Ni2 109.11(10) . . ?
C27 N4 C26 112.49(14) . . ?
C27 N4 C28 107.71(14) . . ?
C28 N4 Ni2 109.67(11) . . ?
C28 N4 C26 105.82(14) . . ?
O1 C1 C2 118.79(16) . . ?
O1 C1 C6 123.36(15) . . ?
C2 C1 C6 117.84(15) . . ?
C3 C2 C1 121.84(18) . . ?
C2 C3 C4 118.76(17) . . ?
F1 C4 C3 118.41(18) . . ?
C5 C4 F1 119.32(19) . . ?
C5 C4 C3 122.26(17) . . ?
C4 C5 C6 119.97(18) . . ?
C1 C6 C7 124.25(15) . . ?
C5 C6 C1 119.30(16) . . ?
C5 C6 C7 116.40(17) . . ?
N1 C7 C6 126.69(17) . . ?
N1 C8 C9 111.39(16) . . ?
C8 C9 C11 105.9(2) . . ?
C10 C9 C8 110.21(18) . . ?
C10 C9 C11 107.7(2) . . ?
C10 C9 C12 113.7(2) . . ?
C12 C9 C8 113.42(17) . . ?
C12 C9 C11 105.3(2) . . ?
N2 C12 C9 121.70(17) . . ?
O2 C15 C16 118.37(16) . . ?
O2 C15 C20 123.46(15) . . ?
C16 C15 C20 118.17(16) . . ?
C17 C16 C15 121.55(19) . . ?
C16 C17 C18 118.77(18) . . ?
F2 C18 C17 118.34(19) . . ?
C19 C18 F2 119.2(2) . . ?
C19 C18 C17 122.49(17) . . ?
C18 C19 C20 119.76(19) . . ?
C15 C20 C21 124.07(15) . . ?
C19 C20 C15 119.25(16) . . ?
C19 C20 C21 116.49(16) . . ?
N3 C21 C20 126.37(16) . . ?
N3 C22 C23 110.15(14) . . ?
C22 C23 C25 106.54(15) . . ?
C22 C23 C26 112.65(15) . . ?
C24 C23 C22 110.40(16) . . ?
C24 C23 C25 107.66(17) . . ?
C24 C23 C26 114.28(15) . . ?
C25 C23 C26 104.72(16) . . ?
N4 C26 C23 121.58(14) . . ?
O3 C29 C30 116.30(18) . . ?
O4 C29 O3 125.97(17) . . ?
O4 C29 C30 117.72(17) . . ?
O6 C31 O7 124.77(17) . . ?
O6 C31 C32 116.98(18) . . ?
O7 C31 C32 118.24(17) . . ?
O8 C33 O9 123.7(4) . . ?
O8 C33 C34 123.4(4) . . ?
O9 C33 C34 112.8(4) . . ?
O8A C33A O9A 121.6(13) . . ?
O8A C33A C34A 123.5(16) . . ?
O9A C33A C34A 114.8(17) . . ?

_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_(l2ni)2_sq
_database_code_depnum_ccdc_archive 'CCDC 2242513'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H40 F2 N4 Ni2 O7, 0.25[C6H14], 0.5[CH2Cl2], 0.25[H2O]'
_chemical_formula_sum            'C30 H45 Cl F2 N4 Ni2 O7.25'
_chemical_formula_weight         768.57
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   12.1743(8)
_cell_length_b                   17.2045(12)
_cell_length_c                   18.9504(13)
_cell_angle_alpha                107.870(2)
_cell_angle_beta                 107.105(3)
_cell_angle_gamma                99.032(2)
_cell_volume                     3474.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.482
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71803
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13114
_reflns_number_total             16506
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.034
_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)+(0.0565P)²+4.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O12(H12D,H12E)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C14(H14), C15(H15), C17(H17), C19(H19),
 C30(H30), C31(H31), C33(H33), C35(H35), C42(H42), C43(H43), C45(H45), C47(H47)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C)
;
_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
Ni1 Ni 0.55751(3) 0.75727(2) 0.20759(2) 0.01873(7) Uani 1 1 d . . . . .
Ni2 Ni 0.33767(3) 0.80393(2) 0.15978(2) 0.02363(8) Uani 1 1 d . . . . .
F1 F 0.33209(16) 0.57344(12) -0.20257(9) 0.0408(4) Uani 1 1 d . . . . .
F2 F 0.16709(17) 0.36693(10) -0.02717(11) 0.0432(4) Uani 1 1 d . . . . .
O1 O 0.47972(15) 0.78149(10) 0.11031(10) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.36666(14) 0.69830(10) 0.17734(10) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.59662(17) 0.72656(12) 0.30522(11) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.5415(3) 0.82558(18) 0.38399(15) 0.0620(7) Uani 1 1 d . . . . .
O5 O 0.49652(15) 0.85873(11) 0.25760(11) 0.0253(4) Uani 1 1 d G . . . .
H5A H 0.521649 0.909065 0.257830 0.038 Uiso 1 1 d G U . . .
H5B H 0.515384 0.866216 0.307661 0.038 Uiso 1 1 d G U . . .
O6 O 0.34912(16) 0.91037(11) 0.13414(12) 0.0318(4) Uani 1 1 d . . . . .
O7 O 0.53243(18) 0.98751(12) 0.21956(13) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.60257(17) 0.65946(12) 0.14342(12) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.74012(18) 0.83059(13) 0.24566(13) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.19045(19) 0.73637(14) 0.06371(14) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.2212(2) 0.83618(16) 0.22346(17) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.4480(2) 0.73052(15) 0.03616(14) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.3762(2) 0.75129(17) -0.02484(16) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.353794 0.802747 -0.011033 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3377(3) 0.69935(19) -0.10370(16) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.288594 0.714404 -0.143746 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3713(2) 0.62503(18) -0.12395(15) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.4427(2) 0.60213(16) -0.06823(15) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.465476 0.551062 -0.084137 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4830(2) 0.65405(15) 0.01302(14) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.5645(2) 0.62725(15) 0.06752(15) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.592478 0.580913 0.044394 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6989(2) 0.63159(16) 0.18738(16) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.703932 0.577469 0.151905 0.033 Uiso 1 1 calc R U . . .
H8B H 0.682105 0.621917 0.232484 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8172(2) 0.69919(18) 0.21854(18) 0.0339(6) Uani 1 1 d . . . . .
H9A H 0.881705 0.677622 0.245044 0.041 Uiso 1 1 calc R U . . .
H9B H 0.832806 0.707148 0.172452 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8247(2) 0.78484(17) 0.27625(17) 0.0309(6) Uani 1 1 d . . . . .
H10A H 0.811770 0.776966 0.323078 0.037 Uiso 1 1 calc R U . . .
H10B H 0.906908 0.821514 0.295055 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7588(3) 0.84746(19) 0.17771(19) 0.0359(6) Uani 1 1 d . . . . .
H11A H 0.737282 0.793646 0.132744 0.054 Uiso 1 1 calc R U . . .
H11B H 0.842920 0.876792 0.193069 0.054 Uiso 1 1 calc R U . . .
H11C H 0.708608 0.883166 0.162170 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7664(2) 0.91293(17) 0.31059(18) 0.0350(6) Uani 1 1 d . . . . .
H12A H 0.717144 0.947243 0.291030 0.052 Uiso 1 1 calc R U . . .
H12B H 0.851029 0.942904 0.328974 0.052 Uiso 1 1 calc R U . . .
H12C H 0.748513 0.903291 0.354861 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3156(2) 0.61998(14) 0.12662(14) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.3596(2) 0.55393(15) 0.14346(15) 0.0223(5) Uani 1 1 d . . . . .
H14 H 0.425334 0.567780 0.191420 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3106(2) 0.46983(16) 0.09271(16) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.341610 0.426488 0.105474 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2156(2) 0.45046(15) 0.02316(16) 0.0280(5) Uani 1 1 d . . . . .
C17 C 0.1676(2) 0.51041(16) 0.00317(16) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.101432 0.494412 -0.045018 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2166(2) 0.59650(15) 0.05428(15) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.1566(2) 0.65562(16) 0.02994(16) 0.0287(5) Uani 1 1 d . . . . .
H19 H 0.085015 0.631874 -0.015691 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1084(3) 0.78478(18) 0.0374(2) 0.0430(8) Uani 1 1 d . . . . .
H20A H 0.046857 0.748846 -0.015458 0.052 Uiso 1 1 calc R U . . .
H20B H 0.153163 0.834858 0.032506 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0487(3) 0.8135(2) 0.0972(3) 0.0518(9) Uani 1 1 d . . . . .
H21A H -0.009630 0.842805 0.076699 0.062 Uiso 1 1 calc R U . . .
H21B H 0.003338 0.762487 0.100502 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1319(3) 0.8721(2) 0.1809(2) 0.0481(9) Uani 1 1 d . . . . .
H22A H 0.175276 0.923976 0.177816 0.058 Uiso 1 1 calc R U . . .
H22B H 0.082661 0.889484 0.213087 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2902(3) 0.9028(2) 0.3037(2) 0.0557(10) Uani 1 1 d . . . . .
H23A H 0.348999 0.881209 0.334441 0.084 Uiso 1 1 calc R U . . .
H23B H 0.235647 0.918099 0.331386 0.084 Uiso 1 1 calc R U . . .
H23C H 0.331539 0.953084 0.298271 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1613(3) 0.7610(2) 0.2330(3) 0.0510(9) Uani 1 1 d . . . . .
H24A H 0.117611 0.715783 0.180569 0.077 Uiso 1 1 calc R U . . .
H24B H 0.105371 0.775713 0.259619 0.077 Uiso 1 1 calc R U . . .
H24C H 0.221161 0.741312 0.265254 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4432(2) 0.96963(16) 0.15802(17) 0.0299(6) Uani 1 1 d . . . . .
C26 C 0.4447(3) 1.0205(2) 0.1062(2) 0.0414(7) Uani 1 1 d . . . . .
H26A H 0.453468 0.986316 0.057322 0.062 Uiso 1 1 calc R U . . .
H26B H 0.511842 1.071800 0.134947 0.062 Uiso 1 1 calc R U . . .
H26C H 0.369689 1.036551 0.092736 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5759(3) 0.7596(2) 0.36745(17) 0.0425(7) Uani 1 1 d . . . . .
C28 C 0.5948(5) 0.7148(3) 0.4255(2) 0.0782(15) Uani 1 1 d . . . . .
H28A H 0.517240 0.682704 0.420770 0.117 Uiso 1 1 calc R U . . .
H28B H 0.635891 0.756860 0.479841 0.117 Uiso 1 1 calc R U . . .
H28C H 0.643356 0.675910 0.413492 0.117 Uiso 1 1 calc R U . . .
Ni3 Ni 0.71363(3) 0.70900(2) 0.72549(2) 0.02288(8) Uani 1 1 d . . . . .
Ni4 Ni 0.93650(3) 0.79484(2) 0.72820(2) 0.02693(8) Uani 1 1 d . . . . .
F3 F 0.8601(2) 0.4292(2) 0.44047(16) 0.1000(12) Uani 1 1 d . . . . .
F4 F 1.01351(19) 0.42534(12) 0.78639(14) 0.0544(5) Uani 1 1 d . . . . .
O8 O 0.77672(16) 0.70196(12) 0.63656(11) 0.0285(4) Uani 1 1 d . . . . .
O9 O 0.89955(15) 0.71970(10) 0.78622(10) 0.0224(3) Uani 1 1 d . . . . .
O10 O 0.68598(16) 0.72953(12) 0.83006(11) 0.0295(4) Uani 1 1 d . . . . .
O11 O 0.7845(2) 0.86741(14) 0.89397(13) 0.0447(5) Uani 1 1 d . . . . .
O12 O 0.79827(17) 0.83637(12) 0.75815(12) 0.0304(4) Uani 1 1 d G . . . .
H12D H 0.798900 0.863385 0.805394 0.046 Uiso 1 1 d G U . . .
H12E H 0.780370 0.869331 0.732253 0.046 Uiso 1 1 d G U . . .
O13 O 0.93540(19) 0.86195(15) 0.65634(15) 0.0438(5) Uani 1 1 d . . . . .
O14 O 0.7687(2) 0.90266(16) 0.65266(16) 0.0518(6) Uani 1 1 d . . . . .
N5 N 0.65207(19) 0.58225(14) 0.68236(13) 0.0284(5) Uani 1 1 d . . . . .
N6 N 0.5345(2) 0.71402(16) 0.67069(14) 0.0330(5) Uani 1 1 d . . . . .
N7 N 1.05769(18) 0.73498(15) 0.70293(14) 0.0288(5) Uani 1 1 d . . . . .
N8 N 1.0833(2) 0.89463(15) 0.82190(17) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.7913(2) 0.6337(2) 0.58858(16) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.8502(3) 0.6436(3) 0.53664(19) 0.0483(8) Uani 1 1 d . . . . .
H30 H 0.874656 0.698347 0.535574 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8729(3) 0.5754(3) 0.4873(2) 0.0645(13) Uani 1 1 d . . . . .
H31 H 0.912506 0.582891 0.452521 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8375(3) 0.4968(3) 0.4892(2) 0.0644(13) Uani 1 1 d . . . . .
C33 C 0.7781(3) 0.4831(2) 0.5365(2) 0.0521(9) Uani 1 1 d . . . . .
H33 H 0.753952 0.427429 0.535661 0.063 Uiso 1 1 calc R U . . .
C34 C 0.7519(2) 0.55116(19) 0.58689(16) 0.0351(6) Uani 1 1 d . . . . .
C35 C 0.6783(2) 0.53012(18) 0.62945(17) 0.0342(6) Uani 1 1 d . . . . .
H35 H 0.646082 0.471454 0.616872 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5566(3) 0.54726(19) 0.70486(17) 0.0370(6) Uani 1 1 d . . . . .
H36A H 0.577598 0.573937 0.763094 0.044 Uiso 1 1 calc R U . . .
H36B H 0.544936 0.485357 0.690388 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4424(3) 0.5648(2) 0.66116(18) 0.0407(7) Uani 1 1 d . . . . .
H37A H 0.426651 0.541798 0.603358 0.049 Uiso 1 1 calc R U . . .
H37B H 0.375035 0.534014 0.670022 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4455(2) 0.6577(2) 0.68641(19) 0.0410(7) Uani 1 1 d . . . . .
H38A H 0.365012 0.661942 0.659067 0.049 Uiso 1 1 calc R U . . .
H38B H 0.461452 0.680150 0.744270 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5242(3) 0.8012(2) 0.7022(2) 0.0513(9) Uani 1 1 d . . . . .
H39A H 0.573760 0.838413 0.686640 0.077 Uiso 1 1 calc R U . . .
H39B H 0.551282 0.821480 0.760361 0.077 Uiso 1 1 calc R U . . .
H39C H 0.440679 0.801485 0.680423 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5075(3) 0.6894(2) 0.58461(18) 0.0416(7) Uani 1 1 d . . . . .
H40A H 0.513938 0.631569 0.562380 0.062 Uiso 1 1 calc R U . . .
H40B H 0.564292 0.728629 0.575449 0.062 Uiso 1 1 calc R U . . .
H40C H 0.426121 0.691585 0.558657 0.062 Uiso 1 1 calc R U . . .
C41 C 0.93157(19) 0.65036(14) 0.78490(14) 0.0189(4) Uani 1 1 d . . . . .
C42 C 0.8829(2) 0.60087(15) 0.82181(14) 0.0223(5) Uani 1 1 d . . . . .
H42 H 0.831019 0.620293 0.847847 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9087(2) 0.52556(16) 0.82096(16) 0.0275(5) Uani 1 1 d . . . . .
H43 H 0.873039 0.492358 0.844387 0.033 Uiso 1 1 calc R U . . .
C44 C 0.9870(3) 0.49939(17) 0.78548(19) 0.0328(6) Uani 1 1 d . . . . .
C45 C 1.0392(2) 0.54458(17) 0.75063(17) 0.0296(5) Uani 1 1 d . . . . .
H45 H 1.093505 0.524752 0.727143 0.035 Uiso 1 1 calc R U . . .
C46 C 1.0121(2) 0.62102(15) 0.74961(15) 0.0222(5) Uani 1 1 d . . . . .
C47 C 1.0747(2) 0.66766(17) 0.71430(16) 0.0262(5) Uani 1 1 d . . . . .
H47 H 1.134156 0.645986 0.698057 0.031 Uiso 1 1 calc R U . . .
C48 C 1.1452(3) 0.7808(2) 0.6802(2) 0.0434(8) Uani 1 1 d . . . . .
H48A H 1.104111 0.802320 0.639823 0.052 Uiso 1 1 calc R U . . .
H48B H 1.188775 0.742293 0.657146 0.052 Uiso 1 1 calc R U . . .
C49 C 1.2318(3) 0.8543(2) 0.7546(2) 0.0482(9) Uani 1 1 d . . . . .
H49A H 1.269038 0.831245 0.794717 0.058 Uiso 1 1 calc R U . . .
H49B H 1.296241 0.881610 0.740948 0.058 Uiso 1 1 calc R U . . .
C50 C 1.1774(3) 0.9219(2) 0.7921(2) 0.0500(9) Uani 1 1 d . . . . .
H50A H 1.242720 0.968140 0.837195 0.060 Uiso 1 1 calc R U . . .
H50B H 1.142750 0.946009 0.752272 0.060 Uiso 1 1 calc R U . . .
C51 C 1.0412(3) 0.96955(19) 0.8537(3) 0.0547(10) Uani 1 1 d . . . . .
H51A H 0.984728 0.955026 0.878362 0.082 Uiso 1 1 calc R U . . .
H51B H 1.001374 0.986590 0.810083 0.082 Uiso 1 1 calc R U . . .
H51C H 1.109488 1.016523 0.893524 0.082 Uiso 1 1 calc R U . . .
C52 C 1.1320(3) 0.8672(2) 0.8882(2) 0.0451(8) Uani 1 1 d . . . . .
H52A H 1.160879 0.817600 0.869530 0.068 Uiso 1 1 calc R U . . .
H52B H 1.069262 0.852395 0.908212 0.068 Uiso 1 1 calc R U . . .
H52C H 1.198276 0.913496 0.931108 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7275(2) 0.79776(18) 0.89040(16) 0.0312(6) Uani 1 1 d . . . . .
C54 C 0.7061(3) 0.7948(2) 0.96390(18) 0.0444(7) Uani 1 1 d . . . . .
H54A H 0.753578 0.760891 0.985890 0.067 Uiso 1 1 calc R U . . .
H54B H 0.621166 0.768888 0.950124 0.067 Uiso 1 1 calc R U . . .
H54C H 0.729574 0.852523 1.003564 0.067 Uiso 1 1 calc R U . . .
C55 C 0.8531(3) 0.8935(2) 0.6291(2) 0.0427(7) Uani 1 1 d . . . . .
C56 C 0.8588(4) 0.9224(3) 0.5622(3) 0.0659(12) Uani 1 1 d . . . . .
H56A H 0.904428 0.891413 0.534447 0.099 Uiso 1 1 calc R U . . .
H56B H 0.898082 0.983372 0.584053 0.099 Uiso 1 1 calc R U . . .
H56C H 0.777721 0.911027 0.524619 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.8849(4) . ?
Ni1 O1 2.0093(16) . ?
Ni1 O2 2.2081(17) . ?
Ni1 O3 2.0222(18) . ?
Ni1 O5 2.0742(17) . ?
Ni1 N1 2.009(2) . ?
Ni1 N2 2.161(2) . ?
Ni2 O1 2.2270(17) . ?
Ni2 O2 2.0103(17) . ?
Ni2 O5 2.0763(18) . ?
Ni2 O6 2.0284(18) . ?
Ni2 N3 2.001(2) . ?
Ni2 N4 2.149(2) . ?
F1 C4 1.368(3) . ?
F2 C16 1.373(3) . ?
O1 C1 1.308(3) . ?
O2 C13 1.310(3) . ?
O3 C27 1.259(4) . ?
O4 C27 1.253(4) . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8700 . ?
O6 C25 1.266(3) . ?
O7 C25 1.251(3) . ?
N1 C7 1.276(3) . ?
N1 C8 1.465(3) . ?
N2 C10 1.483(3) . ?
N2 C11 1.475(4) . ?
N2 C12 1.476(3) . ?
N3 C19 1.276(3) . ?
N3 C20 1.471(3) . ?
N4 C22 1.489(4) . ?
N4 C23 1.487(4) . ?
N4 C24 1.471(4) . ?
C1 C2 1.409(3) . ?
C1 C6 1.427(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 C5 1.360(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.448(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(3) . ?
C13 C18 1.425(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 C17 1.359(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(3) . ?
C18 C19 1.451(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ni3 Ni4 2.8564(5) . ?
Ni3 O8 2.0273(18) . ?
Ni3 O9 2.1653(17) . ?
Ni3 O10 2.0408(18) . ?
Ni3 O12 2.0809(19) . ?
Ni3 N5 2.005(2) . ?
Ni3 N6 2.150(2) . ?
Ni4 O8 2.1649(19) . ?
Ni4 O9 2.0156(17) . ?
Ni4 O12 2.0869(19) . ?
Ni4 O13 2.036(2) . ?
Ni4 N7 2.014(2) . ?
Ni4 N8 2.143(2) . ?
F3 C32 1.368(4) . ?
F4 C44 1.366(3) . ?
O8 C29 1.320(3) . ?
O9 C41 1.307(3) . ?
O10 C53 1.261(3) . ?
O11 C53 1.259(4) . ?
O12 H12D 0.8701 . ?
O12 H12E 0.8699 . ?
O13 C55 1.267(4) . ?
O14 C55 1.247(4) . ?
N5 C35 1.280(4) . ?
N5 C36 1.458(4) . ?
N6 C38 1.497(4) . ?
N6 C39 1.474(4) . ?
N6 C40 1.471(4) . ?
N7 C47 1.278(3) . ?
N7 C48 1.468(3) . ?
N8 C50 1.492(4) . ?
N8 C51 1.484(4) . ?
N8 C52 1.472(4) . ?
C29 C30 1.411(4) . ?
C29 C34 1.413(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(7) . ?
C32 C33 1.356(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(4) . ?
C34 C35 1.445(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.420(3) . ?
C41 C46 1.414(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C44 C45 1.360(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(3) . ?
C46 C47 1.453(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.521(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.505(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.513(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 Ni1 Ni2 50.33(5) . . ?
O1 Ni1 O2 78.09(7) . . ?
O1 Ni1 O3 166.65(7) . . ?
O1 Ni1 O5 80.06(7) . . ?
O1 Ni1 N1 91.46(7) . . ?
O1 Ni1 N2 101.15(8) . . ?
O2 Ni1 Ni2 44.05(4) . . ?
O3 Ni1 Ni2 117.31(6) . . ?
O3 Ni1 O2 88.98(7) . . ?
O3 Ni1 O5 93.83(8) . . ?
O3 Ni1 N2 91.21(8) . . ?
O5 Ni1 Ni2 46.00(5) . . ?
O5 Ni1 O2 76.70(6) . . ?
O5 Ni1 N2 95.67(7) . . ?
N1 Ni1 Ni2 126.80(6) . . ?
N1 Ni1 O2 100.52(7) . . ?
N1 Ni1 O3 94.21(8) . . ?
N1 Ni1 O5 171.44(8) . . ?
N1 Ni1 N2 87.09(8) . . ?
N2 Ni1 Ni2 130.00(6) . . ?
N2 Ni1 O2 172.35(7) . . ?
O1 Ni2 Ni1 43.99(4) . . ?
O2 Ni2 Ni1 49.79(5) . . ?
O2 Ni2 O1 77.63(6) . . ?
O2 Ni2 O5 81.17(7) . . ?
O2 Ni2 O6 164.18(7) . . ?
O2 Ni2 N4 102.20(9) . . ?
O5 Ni2 Ni1 45.94(5) . . ?
O5 Ni2 O1 75.16(7) . . ?
O5 Ni2 N4 96.68(9) . . ?
O6 Ni2 Ni1 116.08(5) . . ?
O6 Ni2 O1 86.76(7) . . ?
O6 Ni2 O5 92.48(7) . . ?
O6 Ni2 N4 92.89(9) . . ?
N3 Ni2 Ni1 126.88(7) . . ?
N3 Ni2 O1 101.07(8) . . ?
N3 Ni2 O2 91.49(8) . . ?
N3 Ni2 O5 172.29(8) . . ?
N3 Ni2 O6 94.02(8) . . ?
N3 Ni2 N4 87.14(10) . . ?
N4 Ni2 Ni1 130.04(8) . . ?
N4 Ni2 O1 171.79(9) . . ?
Ni1 O1 Ni2 85.68(6) . . ?
C1 O1 Ni1 126.64(15) . . ?
C1 O1 Ni2 118.56(14) . . ?
Ni2 O2 Ni1 86.16(6) . . ?
C13 O2 Ni1 120.65(14) . . ?
C13 O2 Ni2 126.56(15) . . ?
C27 O3 Ni1 127.2(2) . . ?
Ni1 O5 Ni2 88.06(7) . . ?
Ni1 O5 H5A 122.4 . . ?
Ni1 O5 H5B 106.2 . . ?
Ni2 O5 H5A 104.3 . . ?
Ni2 O5 H5B 133.3 . . ?
H5A O5 H5B 104.5 . . ?
C25 O6 Ni2 125.69(17) . . ?
C7 N1 Ni1 124.95(16) . . ?
C7 N1 C8 117.7(2) . . ?
C8 N1 Ni1 116.75(16) . . ?
C10 N2 Ni1 110.80(15) . . ?
C11 N2 Ni1 108.74(16) . . ?
C11 N2 C10 110.6(2) . . ?
C11 N2 C12 108.1(2) . . ?
C12 N2 Ni1 111.44(16) . . ?
C12 N2 C10 107.1(2) . . ?
C19 N3 Ni2 125.68(18) . . ?
C19 N3 C20 118.2(2) . . ?
C20 N3 Ni2 115.60(17) . . ?
C22 N4 Ni2 110.1(2) . . ?
C23 N4 Ni2 110.41(19) . . ?
C23 N4 C22 106.7(3) . . ?
C24 N4 Ni2 110.21(18) . . ?
C24 N4 C22 110.7(3) . . ?
C24 N4 C23 108.6(3) . . ?
O1 C1 C2 119.2(2) . . ?
O1 C1 C6 123.3(2) . . ?
C2 C1 C6 117.4(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
F1 C4 C3 118.8(2) . . ?
C5 C4 F1 119.3(2) . . ?
C5 C4 C3 122.0(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 124.3(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 116.1(2) . . ?
N1 C7 C6 126.7(2) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.6(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 115.8(2) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N2 C10 C9 116.6(2) . . ?
N2 C10 H10A 108.1 . . ?
N2 C10 H10B 108.1 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 119.1(2) . . ?
O2 C13 C18 123.8(2) . . ?
C14 C13 C18 117.0(2) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15 120.8 . . ?
F2 C16 C15 118.2(2) . . ?
C17 C16 F2 119.1(2) . . ?
C17 C16 C15 122.7(2) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C19 124.2(2) . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 C19 115.9(2) . . ?
N3 C19 C18 126.5(2) . . ?
N3 C19 H19 116.8 . . ?
C18 C19 H19 116.8 . . ?
N3 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
N3 C20 C21 109.8(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 115.8(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N4 C22 C21 115.8(3) . . ?
N4 C22 H22A 108.3 . . ?
N4 C22 H22B 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 115.6(3) . . ?
O7 C25 O6 125.2(3) . . ?
O7 C25 C26 119.3(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 . . ?
O3 C27 C28 116.2(3) . . ?
O4 C27 O3 125.0(3) . . ?
O4 C27 C28 118.8(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 . . ?
O8 Ni3 Ni4 49.11(5) . . ?
O8 Ni3 O9 79.53(7) . . ?
O8 Ni3 O10 168.06(8) . . ?
O8 Ni3 O12 79.55(8) . . ?
O8 Ni3 N6 100.95(8) . . ?
O9 Ni3 Ni4 44.75(4) . . ?
O10 Ni3 Ni4 119.18(5) . . ?
O10 Ni3 O9 89.66(7) . . ?
O10 Ni3 O12 93.06(8) . . ?
O10 Ni3 N6 89.21(8) . . ?
O12 Ni3 Ni4 46.82(5) . . ?
O12 Ni3 O9 76.26(7) . . ?
O12 Ni3 N6 97.33(9) . . ?
N5 Ni3 Ni4 123.08(7) . . ?
N5 Ni3 O8 90.42(9) . . ?
N5 Ni3 O9 98.31(8) . . ?
N5 Ni3 O10 96.19(9) . . ?
N5 Ni3 O12 169.27(9) . . ?
N5 Ni3 N6 88.25(9) . . ?
N6 Ni3 Ni4 131.17(7) . . ?
N6 Ni3 O9 173.43(8) . . ?
O8 Ni4 Ni3 45.06(5) . . ?
O9 Ni4 Ni3 49.14(5) . . ?
O9 Ni4 O8 79.79(7) . . ?
O9 Ni4 O12 79.46(7) . . ?
O9 Ni4 O13 167.71(8) . . ?
O9 Ni4 N8 100.74(9) . . ?
O12 Ni4 Ni3 46.65(5) . . ?
O12 Ni4 O8 76.35(7) . . ?
O12 Ni4 N8 98.08(9) . . ?
O13 Ni4 Ni3 118.73(6) . . ?
O13 Ni4 O8 89.26(8) . . ?
O13 Ni4 O12 92.61(8) . . ?
O13 Ni4 N8 89.59(10) . . ?
N7 Ni4 Ni3 123.17(6) . . ?
N7 Ni4 O8 98.45(8) . . ?
N7 Ni4 O9 90.22(8) . . ?
N7 Ni4 O12 169.07(8) . . ?
N7 Ni4 O13 96.97(9) . . ?
N7 Ni4 N8 87.28(10) . . ?
N8 Ni4 Ni3 131.49(8) . . ?
N8 Ni4 O8 174.26(9) . . ?
Ni3 O8 Ni4 85.83(7) . . ?
C29 O8 Ni3 126.94(18) . . ?
C29 O8 Ni4 116.95(15) . . ?
Ni4 O9 Ni3 86.11(6) . . ?
C41 O9 Ni3 118.58(14) . . ?
C41 O9 Ni4 127.32(15) . . ?
C53 O10 Ni3 126.36(18) . . ?
Ni3 O12 Ni4 86.53(7) . . ?
Ni3 O12 H12D 107.3 . . ?
Ni3 O12 H12E 127.8 . . ?
Ni4 O12 H12D 127.8 . . ?
Ni4 O12 H12E 105.0 . . ?
H12D O12 H12E 104.5 . . ?
C55 O13 Ni4 126.4(2) . . ?
C35 N5 Ni3 125.8(2) . . ?
C35 N5 C36 116.9(2) . . ?
C36 N5 Ni3 116.75(19) . . ?
C38 N6 Ni3 111.84(18) . . ?
C39 N6 Ni3 110.40(19) . . ?
C39 N6 C38 107.4(2) . . ?
C40 N6 Ni3 108.36(17) . . ?
C40 N6 C38 110.7(2) . . ?
C40 N6 C39 108.1(3) . . ?
C47 N7 Ni4 126.49(18) . . ?
C47 N7 C48 117.4(2) . . ?
C48 N7 Ni4 115.50(19) . . ?
C50 N8 Ni4 111.1(2) . . ?
C51 N8 Ni4 109.71(19) . . ?
C51 N8 C50 107.6(2) . . ?
C52 N8 Ni4 110.00(17) . . ?
C52 N8 C50 111.3(2) . . ?
C52 N8 C51 107.0(3) . . ?
O8 C29 C30 118.4(3) . . ?
O8 C29 C34 123.5(3) . . ?
C30 C29 C34 118.2(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 F3 119.0(4) . . ?
C33 C32 F3 118.7(5) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C35 124.1(3) . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 C35 116.9(3) . . ?
N5 C35 C34 126.8(3) . . ?
N5 C35 H35 116.6 . . ?
C34 C35 H35 116.6 . . ?
N5 C36 H36A 110.0 . . ?
N5 C36 H36B 110.0 . . ?
N5 C36 C37 108.5(2) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.3(2) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
N6 C38 C37 116.9(2) . . ?
N6 C38 H38A 108.1 . . ?
N6 C38 H38B 108.1 . . ?
C37 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C42 118.1(2) . . ?
O9 C41 C46 124.7(2) . . ?
C46 C41 C42 117.3(2) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(2) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(2) . . ?
C44 C43 H43 120.7 . . ?
F4 C44 C43 118.0(2) . . ?
C45 C44 F4 119.4(2) . . ?
C45 C44 C43 122.6(2) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C47 123.4(2) . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 C47 116.6(2) . . ?
N7 C47 C46 126.4(2) . . ?
N7 C47 H47 116.8 . . ?
C46 C47 H47 116.8 . . ?
N7 C48 H48A 110.1 . . ?
N7 C48 H48B 110.1 . . ?
N7 C48 C49 108.0(3) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 C48 115.3(3) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
N8 C50 C49 116.9(2) . . ?
N8 C50 H50A 108.1 . . ?
N8 C50 H50B 108.1 . . ?
C49 C50 H50A 108.1 . . ?
C49 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 H52A 109.5 . . ?
N8 C52 H52B 109.5 . . ?
N8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 C54 116.6(3) . . ?
O11 C53 O10 125.6(3) . . ?
O11 C53 C54 117.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O13 C55 C56 116.4(3) . . ?
O14 C55 O13 125.8(3) . . ?
O14 C55 C56 117.8(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 169.15(18) . . . . ?
Ni1 O1 C1 C6 -11.2(3) . . . . ?
Ni1 O2 C13 C14 60.0(3) . . . . ?
Ni1 O2 C13 C18 -120.0(2) . . . . ?
Ni1 O3 C27 O4 -10.2(5) . . . . ?
Ni1 O3 C27 C28 169.8(3) . . . . ?
Ni1 N1 C7 C6 0.2(3) . . . . ?
Ni1 N1 C8 C9 -69.3(2) . . . . ?
Ni1 N2 C10 C9 60.3(3) . . . . ?
Ni2 O1 C1 C2 61.8(3) . . . . ?
Ni2 O1 C1 C6 -118.5(2) . . . . ?
Ni2 O2 C13 C14 170.07(16) . . . . ?
Ni2 O2 C13 C18 -10.0(3) . . . . ?
Ni2 O6 C25 O7 -25.1(4) . . . . ?
Ni2 O6 C25 C26 154.3(2) . . . . ?
Ni2 N3 C19 C18 0.6(4) . . . . ?
Ni2 N3 C20 C21 -69.9(3) . . . . ?
Ni2 N4 C22 C21 61.4(3) . . . . ?
F1 C4 C5 C6 -179.4(2) . . . . ?
F2 C16 C17 C18 -179.9(2) . . . . ?
O1 C1 C2 C3 -178.4(2) . . . . ?
O1 C1 C6 C5 178.8(2) . . . . ?
O1 C1 C6 C7 -5.0(4) . . . . ?
O2 C13 C14 C15 -179.8(2) . . . . ?
O2 C13 C18 C17 179.8(2) . . . . ?
O2 C13 C18 C19 -3.3(4) . . . . ?
N1 C8 C9 C10 61.6(3) . . . . ?
N3 C20 C21 C22 61.5(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 N1 11.1(4) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 C7 174.6(2) . . . . ?
C2 C3 C4 F1 179.7(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C5 C6 C7 N1 -172.5(2) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C7 N1 C8 C9 102.2(3) . . . . ?
C8 N1 C7 C6 -170.6(2) . . . . ?
C8 C9 C10 N2 -62.1(3) . . . . ?
C11 N2 C10 C9 -60.4(3) . . . . ?
C12 N2 C10 C9 -178.0(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C18 C19 N3 8.5(4) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C13 C18 C19 176.6(2) . . . . ?
C14 C15 C16 F2 180.0(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C16 C17 C18 C19 -177.4(2) . . . . ?
C17 C18 C19 N3 -174.5(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C19 N3 C20 C21 102.5(3) . . . . ?
C20 N3 C19 C18 -171.0(3) . . . . ?
C20 C21 C22 N4 -61.9(4) . . . . ?
C23 N4 C22 C21 -178.7(3) . . . . ?
C24 N4 C22 C21 -60.7(4) . . . . ?
Ni3 O8 C29 C30 -172.35(19) . . . . ?
Ni3 O8 C29 C34 7.1(3) . . . . ?
Ni3 O9 C41 C42 -63.3(2) . . . . ?
Ni3 O9 C41 C46 117.0(2) . . . . ?
Ni3 O10 C53 O11 6.8(4) . . . . ?
Ni3 O10 C53 C54 -173.3(2) . . . . ?
Ni3 N5 C35 C34 -3.5(4) . . . . ?
Ni3 N5 C36 C37 71.7(3) . . . . ?
Ni3 N6 C38 C37 -56.9(3) . . . . ?
Ni4 O8 C29 C30 -66.1(3) . . . . ?
Ni4 O8 C29 C34 113.4(2) . . . . ?
Ni4 O9 C41 C42 -171.87(16) . . . . ?
Ni4 O9 C41 C46 8.5(3) . . . . ?
Ni4 O13 C55 O14 13.9(5) . . . . ?
Ni4 O13 C55 C56 -166.0(3) . . . . ?
Ni4 N7 C47 C46 -1.5(4) . . . . ?
Ni4 N7 C48 C49 72.7(3) . . . . ?
Ni4 N8 C50 C49 -58.4(3) . . . . ?
F3 C32 C33 C34 -179.2(3) . . . . ?
F4 C44 C45 C46 -180.0(3) . . . . ?
O8 C29 C30 C31 177.2(3) . . . . ?
O8 C29 C34 C33 -176.4(2) . . . . ?
O8 C29 C34 C35 8.3(4) . . . . ?
O9 C41 C42 C43 177.8(2) . . . . ?
O9 C41 C46 C45 -179.1(2) . . . . ?
O9 C41 C46 C47 3.7(4) . . . . ?
N5 C36 C37 C38 -66.6(3) . . . . ?
N7 C48 C49 C50 -64.4(3) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C29 C34 C35 N5 -10.4(4) . . . . ?
C30 C29 C34 C33 3.1(4) . . . . ?
C30 C29 C34 C35 -172.3(3) . . . . ?
C30 C31 C32 F3 -179.9(3) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C29 -1.6(4) . . . . ?
C32 C33 C34 C35 174.1(3) . . . . ?
C33 C34 C35 N5 174.1(3) . . . . ?
C34 C29 C30 C31 -2.3(4) . . . . ?
C35 N5 C36 C37 -99.9(3) . . . . ?
C36 N5 C35 C34 167.2(3) . . . . ?
C36 C37 C38 N6 63.9(3) . . . . ?
C39 N6 C38 C37 -178.2(3) . . . . ?
C40 N6 C38 C37 64.0(3) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
C41 C46 C47 N7 -7.5(4) . . . . ?
C42 C41 C46 C45 1.3(3) . . . . ?
C42 C41 C46 C47 -175.9(2) . . . . ?
C42 C43 C44 F4 178.8(2) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C44 C45 C46 C47 177.6(3) . . . . ?
C45 C46 C47 N7 175.2(3) . . . . ?
C46 C41 C42 C43 -2.5(3) . . . . ?
C47 N7 C48 C49 -98.8(3) . . . . ?
C48 N7 C47 C46 168.9(3) . . . . ?
C48 C49 C50 N8 62.1(4) . . . . ?
C51 N8 C50 C49 -178.5(3) . . . . ?
C52 N8 C50 C49 64.6(4) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 145 electrons were 
found in a volume of 652Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.25[C6H14], 0.5[CH2Cl2], 0.25[H2O] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.499 0.000 0.500 587 135 '1 C6H14,2 CH2Cl2'
2 0.000 1.000 0.000 30 10 '1 H2O'
3 0.387 0.071 0.951 17 0 ' '
4 0.613 0.929 0.049 18 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_(l5ni3)8_sq
_database_code_depnum_ccdc_archive 'CCDC 2242517'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C184 H280 Br8 N16 Ni24 O80, 0.5[H2O], 10[CH2Cl2], 9[C6H14]'
_chemical_formula_sum            'C248 H427 Br8 Cl20 N16 Ni24 O80.50'
_chemical_formula_weight         7678.35
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   33.816(4)
_cell_length_b                   26.775(4)
_cell_length_c                   36.089(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.081(7)
_cell_angle_gamma                90
_cell_volume                     32676(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1235 before and 0.0960 after correction.
The Ratio of minimum to maximum transmission is 0.6292.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             15852
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.1290
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            295879
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                26439
_reflns_number_total             57357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2938
_refine_ls_number_reflns         57357
_refine_ls_number_restraints     2121
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2980
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N12-C128 = C128-C125
 1.5 with sigma of 0.02
 C129-N12 = N12-C130
 1.47 with sigma of 0.02
 C130-N12 = N12-C128
 1.47 with sigma of 0.02
 H35A-H34C
 2.5 with sigma of 0.01
 C129-N12 = N12-C128
 1.47 with sigma of 0.02
 N16-C174 = C174-C171
 1.52 with sigma of 0.02
 C175-N16 = N16-C174
 1.47 with sigma of 0.02
 C130-N12 = N12-C1E
 1.46 with sigma of 0.02
 C1D-C125
 1.5 with sigma of 0.01
 H8A-H9B
 2.2 with sigma of 0.01
 H31A-H32A
 2.2 with sigma of 0.01
 H77C-H78A
 2.2 with sigma of 0.01
 H12Q-H13E
 2.2 with sigma of 0.01
 H83B-H84B
 2.2 with sigma of 0.01
 H10A-H10E
 2.2 with sigma of 0.01
 H82A-H83C
 2.2 with sigma of 0.01
 H36-H83A
 2.2 with sigma of 0.01
 H12Q-H56
 2.2 with sigma of 0.01
 H10B-H97
 2.2 with sigma of 0.01
 H12R-H13E
 2.2 with sigma of 0.01
 N12-C125
 2.45 with sigma of 0.04
 C129-C130
 2.401 with sigma of 0.04
 C130-C128
 2.401 with sigma of 0.04
 C129-C128
 2.401 with sigma of 0.04
 N16-C171
 2.483 with sigma of 0.04
 C175-C174
 2.401 with sigma of 0.04
 C130-C1E
 2.161 with sigma of 0.04
 C35A-C33 \\sim C35-C33
 with sigma of 0.02
 N4-C38 \\sim N4-C38A
 with sigma of 0.02
 N4-C37A \\sim N4-C37
 with sigma of 0.02
 N4-C36A \\sim N4-C36
 with sigma of 0.02
 C36A-C33 \\sim C36-C33
 with sigma of 0.02
 C1E-N12 \\sim N12-C128
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C1AA \\sim C174 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6
\\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14
\\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22
\\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30
\\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C36 \\sim C36A \\sim C37 \\sim
C37A \\sim C38 \\sim C38A \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43
\\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51
\\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67
\\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75
\\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83
\\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91
\\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99
\\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106
\\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113
\\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim C119 \\sim C120
\\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127
\\sim C1D \\sim C128 \\sim C1E \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C1B
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C35 \\sim C35A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C1) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C174)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C1D)
\\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C144) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C150) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(C153) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C157) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C163) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C165) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C171) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C175)
\\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C35) \\sim Ueq, Uanis(C35A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C34)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C128) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C175) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Br2) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(Br2A) \\sim Ueq, Uanis(Br1A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C128) \\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C1D)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C35) = Uanis(C35A)
Uanis(C38) = Uanis(C38A)
Uanis(C37) = Uanis(C37A)
Uanis(C36) = Uanis(C36A)
Uanis(C176) = Uanis(C1A)
Uanis(C175) = Uanis(C1AA)
Uanis(C174) = Uanis(C174)
Uanis(Br1) = Uanis(Br1A)
Uanis(Br2) = Uanis(Br2A)
Uanis(C128) = Uanis(C1E)
4. Others
 Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=
 Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1AA)=Sof(H1AD)=Sof(H1AE)=
 Sof(H1AF)=Sof(C174)=Sof(H17A)=Sof(H17B)=1-FVAR(2)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C175)=Sof(H17N)=Sof(H17O)=Sof(H17P)=
 Sof(C176)=Sof(H17Q)=Sof(H17R)=Sof(H17S)=FVAR(2)
 Sof(Br1A)=Sof(Br2A)=1-FVAR(3)
 Sof(Br1)=Sof(Br2)=FVAR(3)
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(4)
 Sof(C127)=Sof(H12L)=Sof(H12M)=Sof(H12N)=FVAR(4)
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=1-FVAR(5)
 Sof(C128)=Sof(H12O)=Sof(H12P)=FVAR(5)
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(6)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(6)
5.a Ternary CH refined with riding coordinates:
 O6(H6), O16(H16), O26(H26), O36(H36), O46(H46), O56(H56), O66(H66), O76(H76)
5.b Secondary CH2 refined with riding coordinates:
 C174(H17A,H17B), C9(H9A,H9B), C13(H13A,H13B), C32(H32A,H32B), C36(H36A,H36B),
 C36A(H36C,H36D), C55(H55A,H55B), C59(H59A,H59B), C78(H78A,H78B), C82(H82A,
 H82B), C101(H10D,H10E), C105(H10L,H10M), C124(H12G,H12H), C128(H12O,H12P),
 C1E(H1EA,H1EB), C147(H14G,H14H), C151(H15G,H15H), C170(H17F,H17G), C1B(H1BA,
 H1BB)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C25(H25), C26(H26A), C28(H28), C48(H48), C49(H49),
 C51(H51), C71(H71), C72(H72), C74(H74), C94(H94), C95(H95), C97(H97),
 C117(H117), C118(H118), C120(H120), C140(H140), C141(H141), C143(H143),
 C163(H163), C164(H164), C166(H166)
5.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1AA(H1AD,H1AE,H1AF), C8(H8A,H8B,H8C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17C,
 H17D,H17E), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C37A(H37D,H37E,
 H37F), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C54(H54A,H54B,
 H54C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C67(H67A,H67B,H67C),
 C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C88(H88A,
 H88B,H88C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C100(H10A,H10B,H10C),
 C103(H10F,H10G,H10H), C104(H10I,H10J,H10K), C106(H10N,H10O,H10P), C107(H10Q,
 H10R,H10S), C109(H10T,H10U,H10V), C111(H11D,H11E,H11F), C113(H11G,H11H,H11I),
 C115(H11J,H11K,H11L), C123(H12D,H12E,H12F), C126(H12I,H12J,H12K), C127(H12L,
 H12M,H12N), C1D(H1DA,H1DB,H1DC), C129(H12Q,H12R,H12S), C130(H13C,H13D,H13E),
 C132(H13F,H13G,H13H), C134(H13I,H13J,H13K), C136(H13L,H13M,H13N), C138(H13O,
 H13P,H13Q), C146(H14D,H14E,H14F), C149(H14I,H14J,H14K), C150(H15D,H15E,H15F),
 C152(H15I,H15J,H15K), C153(H15L,H15M,H15N), C155(H15O,H15P,H15Q), C157(H15R,
 H15S,H15T), C159(H15U,H15V,H15W), C161(H16A,H16B,H16C), C169(H16D,H16E,H16F),
 C172(H17H,H17I,H17J), C173(H17K,H17L,H17M), C175(H17N,H17O,H17P), C176(H17Q,
 H17R,H17S), C178(H17T,H17U,H17V), C180(H18A,H18B,H18C), C182(H18D,H18E,H18F),
 C184(H18G,H18H,H18I), C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.94348(14) 0.50927(14) 0.02114(11) 0.0978(8) Uani 0.527(4) 1 d . U P A
1
Br1A Br 0.92277(15) 0.51444(16) 0.01801(12) 0.0978(8) Uani 0.473(4) 1 d . U P A
2
Br2 Br 1.07292(13) 0.23459(15) 0.22796(13) 0.1116(9) Uani 0.527(4) 1 d . U P A
1
Br2A Br 1.08601(14) 0.23570(17) 0.24520(15) 0.1116(9) Uani 0.473(4) 1 d . U P A
2
Br3 Br 0.99112(5) 0.46384(7) 0.54411(5) 0.1248(6) Uani 1 1 d . . . . .
Br4 Br 0.78355(7) 0.22607(11) 0.63341(7) 0.1915(12) Uani 1 1 d . . . . .
Br5 Br 0.45642(6) 0.43198(6) 0.56748(4) 0.1152(6) Uani 1 1 d . . . . .
Br6 Br 0.34889(7) 0.16183(8) 0.34556(8) 0.1742(10) Uani 1 1 d . . . . .
Br7 Br 0.39092(5) 0.45823(7) 0.12177(4) 0.1149(6) Uani 1 1 d . . . . .
Br8 Br 0.64774(6) 0.23631(8) -0.06200(6) 0.1438(8) Uani 1 1 d . . . . .
Ni1 Ni 0.85320(3) 0.27591(5) 0.08212(3) 0.0526(3) Uani 1 1 d . . . . .
Ni2 Ni 0.86526(3) 0.32138(5) 0.15772(3) 0.0520(3) Uani 1 1 d . . . . .
Ni3 Ni 0.86908(3) 0.37948(5) 0.23252(3) 0.0519(3) Uani 1 1 d . . . . .
Ni4 Ni 0.95832(4) 0.45418(5) 0.24825(3) 0.0557(3) Uani 1 1 d . . . . .
Ni5 Ni 0.91345(4) 0.39556(5) 0.30517(3) 0.0539(3) Uani 1 1 d . . . . .
Ni6 Ni 0.86392(3) 0.32909(5) 0.35725(3) 0.0535(3) Uani 1 1 d . . . . .
Ni7 Ni 0.92041(4) 0.25873(6) 0.42665(4) 0.0613(4) Uani 1 1 d . . . . .
Ni8 Ni 0.84140(3) 0.30790(5) 0.43700(3) 0.0569(3) Uani 1 1 d . . . . .
Ni9 Ni 0.76153(3) 0.36420(5) 0.44028(3) 0.0557(3) Uani 1 1 d . . . . .
Ni10 Ni 0.74641(4) 0.43945(7) 0.52335(4) 0.0753(4) Uani 1 1 d . . . . .
Ni11 Ni 0.68564(4) 0.37593(6) 0.48429(3) 0.0592(4) Uani 1 1 d . . . . .
Ni12 Ni 0.63107(3) 0.30513(5) 0.43858(3) 0.0521(3) Uani 1 1 d . . . . .
Ni13 Ni 0.56590(4) 0.22499(5) 0.49200(3) 0.0559(3) Uani 1 1 d . . . . .
Ni14 Ni 0.54668(3) 0.27400(5) 0.41901(3) 0.0507(3) Uani 1 1 d . . . . .
Ni15 Ni 0.53663(3) 0.33877(5) 0.34783(3) 0.0509(3) Uani 1 1 d . . . . .
Ni16 Ni 0.44028(4) 0.39950(5) 0.33690(4) 0.0603(4) Uani 1 1 d . . . . .
Ni17 Ni 0.49053(3) 0.35634(5) 0.27656(3) 0.0530(3) Uani 1 1 d . . . . .
Ni18 Ni 0.54502(3) 0.30466(5) 0.21977(3) 0.0511(3) Uani 1 1 d . . . . .
Ni19 Ni 0.49308(4) 0.23791(5) 0.14622(3) 0.0568(3) Uani 1 1 d . . . . .
Ni20 Ni 0.56832(3) 0.29792(5) 0.13889(3) 0.0542(3) Uani 1 1 d . . . . .
Ni21 Ni 0.64187(3) 0.36889(5) 0.13786(3) 0.0533(3) Uani 1 1 d . . . . .
Ni22 Ni 0.64753(4) 0.44948(5) 0.05630(3) 0.0560(3) Uani 1 1 d . . . . .
Ni23 Ni 0.71562(3) 0.39916(5) 0.09495(3) 0.0532(3) Uani 1 1 d . . . . .
Ni24 Ni 0.77834(3) 0.33718(5) 0.13824(3) 0.0515(3) Uani 1 1 d . . . . .
O1 O 0.88947(18) 0.3282(2) 0.10540(15) 0.0502(15) Uani 1 1 d . . . . .
O2 O 0.88573(19) 0.2202(2) 0.10842(19) 0.0594(17) Uani 1 1 d . . . . .
O3 O 0.89328(18) 0.2548(3) 0.16417(17) 0.0579(17) Uani 1 1 d . . . . .
O4 O 0.82914(17) 0.3828(2) 0.14900(17) 0.0514(16) Uani 1 1 d . . . . .
O5 O 0.84308(18) 0.4297(3) 0.19826(18) 0.0569(17) Uani 1 1 d . . . . .
O6 O 0.82122(16) 0.2864(2) 0.12878(16) 0.0488(15) Uani 1 1 d . . . . .
H6 H 0.814416 0.253690 0.140489 0.059 Uiso 1 1 calc R U . . .
O7 O 0.90540(17) 0.3605(2) 0.19050(16) 0.0486(15) Uani 1 1 d . . . . .
O8 O 0.83845(18) 0.3169(3) 0.21027(16) 0.0553(17) Uani 1 1 d . . . . .
O9 O 0.96200(19) 0.4013(3) 0.20536(18) 0.0608(18) Uani 1 1 d . . . . .
O10 O 0.77603(18) 0.3144(3) 0.19157(18) 0.0576(17) Uani 1 1 d . . . . .
O11 O 0.97082(18) 0.3992(3) 0.28575(18) 0.0612(18) Uani 1 1 d . . . . .
O12 O 0.9576(2) 0.5038(3) 0.29167(19) 0.0636(18) Uani 1 1 d . . . . .
O13 O 0.92287(19) 0.4607(3) 0.33217(17) 0.0628(19) Uani 1 1 d . . . . .
O14 O 0.89971(17) 0.3352(2) 0.27171(17) 0.0515(16) Uani 1 1 d . . . . .
O15 O 0.87517(19) 0.2826(3) 0.31414(19) 0.0623(18) Uani 1 1 d . . . . .
O16 O 0.90139(17) 0.4335(2) 0.25716(16) 0.0524(16) Uani 1 1 d . . . . .
H16 H 0.884601 0.463417 0.262384 0.063 Uiso 1 1 calc R U . . .
O17 O 0.92124(17) 0.3534(3) 0.35353(17) 0.0566(17) Uani 1 1 d . . . . .
O18 O 0.85476(18) 0.3922(3) 0.32382(17) 0.0556(17) Uani 1 1 d . . . . .
O19 O 0.95032(18) 0.3176(3) 0.40313(19) 0.0657(19) Uani 1 1 d . . . . .
O20 O 0.82433(18) 0.3936(3) 0.26807(17) 0.0547(17) Uani 1 1 d . . . . .
O21 O 0.89578(18) 0.3093(3) 0.46153(18) 0.0648(19) Uani 1 1 d . . . . .
O22 O 0.8888(2) 0.2003(3) 0.45186(19) 0.071(2) Uani 1 1 d . . . . .
O23 O 0.83210(19) 0.2415(3) 0.46044(19) 0.0661(19) Uani 1 1 d . . . . .
O24 O 0.85246(18) 0.3712(3) 0.40647(17) 0.0543(17) Uani 1 1 d . . . . .
O25 O 0.79779(19) 0.4157(3) 0.41652(19) 0.0623(18) Uani 1 1 d . . . . .
O26 O 0.87219(17) 0.2753(2) 0.39478(16) 0.0529(16) Uani 1 1 d . . . . .
H26 H 0.858711 0.243925 0.386680 0.064 Uiso 1 1 calc R U . . .
O27 O 0.80702(18) 0.3467(3) 0.47531(18) 0.0640(19) Uani 1 1 d . . . . .
O28 O 0.78593(16) 0.3035(2) 0.41095(17) 0.0514(16) Uani 1 1 d . . . . .
O29 O 0.7931(2) 0.3889(3) 0.5264(2) 0.076(2) Uani 1 1 d . . . . .
O30 O 0.80654(18) 0.3067(3) 0.35168(17) 0.0628(19) Uani 1 1 d . . . . .
O31 O 0.70847(19) 0.3833(3) 0.53641(18) 0.075(2) Uani 1 1 d . . . . .
O32 O 0.7006(2) 0.4896(3) 0.5181(2) 0.086(3) Uani 1 1 d . . . . .
O33 O 0.65523(18) 0.4391(3) 0.49191(18) 0.0611(18) Uani 1 1 d . . . . .
O34 O 0.72195(17) 0.3162(3) 0.47115(17) 0.0588(18) Uani 1 1 d . . . . .
O35 O 0.6793(2) 0.2618(3) 0.44666(18) 0.069(2) Uani 1 1 d . . . . .
O36 O 0.73515(17) 0.4169(2) 0.47127(16) 0.0542(16) Uani 1 1 d . . . . .
H36 H 0.727728 0.446135 0.455489 0.065 Uiso 1 1 calc DR U . . .
O37 O 0.63632(19) 0.3299(3) 0.49169(17) 0.0617(18) Uani 1 1 d . . . . .
O38 O 0.66410(17) 0.3712(2) 0.42957(17) 0.0519(16) Uani 1 1 d . . . . .
O39 O 0.58908(19) 0.2865(3) 0.52043(18) 0.0590(18) Uani 1 1 d . . . . .
O40 O 0.72203(17) 0.3797(2) 0.39979(15) 0.0492(16) Uani 1 1 d . . . . .
O41 O 0.52276(16) 0.2698(2) 0.47116(16) 0.0501(16) Uani 1 1 d . . . . .
O42 O 0.5414(2) 0.1656(3) 0.4632(2) 0.0660(19) Uani 1 1 d . . . . .
O43 O 0.52718(18) 0.2043(2) 0.40852(18) 0.0568(17) Uani 1 1 d . . . . .
O44 O 0.57587(17) 0.3413(3) 0.43109(17) 0.0556(17) Uani 1 1 d . . . . .
O45 O 0.55629(19) 0.3906(2) 0.38476(17) 0.0564(17) Uani 1 1 d . . . . .
O46 O 0.59476(17) 0.2456(2) 0.44553(16) 0.0484(15) Uani 1 1 d . . . . .
H46 H 0.605216 0.215663 0.432129 0.058 Uiso 1 1 calc R U . . .
O47 O 0.50188(17) 0.3085(2) 0.38865(16) 0.0503(16) Uani 1 1 d . . . . .
O48 O 0.57331(17) 0.2802(3) 0.36612(17) 0.0553(17) Uani 1 1 d . . . . .
O49 O 0.44228(19) 0.3422(3) 0.37701(17) 0.0613(18) Uani 1 1 d . . . . .
O50 O 0.63658(18) 0.2860(3) 0.38374(18) 0.0599(18) Uani 1 1 d . . . . .
O51 O 0.43416(17) 0.3457(3) 0.29635(17) 0.0549(17) Uani 1 1 d . . . . .
O52 O 0.4366(2) 0.4548(3) 0.2977(2) 0.0647(19) Uani 1 1 d . . . . .
O53 O 0.47414(19) 0.4211(3) 0.25260(18) 0.0606(18) Uani 1 1 d . . . . .
O54 O 0.51168(18) 0.2942(3) 0.30517(17) 0.0553(17) Uani 1 1 d . . . . .
O55 O 0.53834(18) 0.2500(3) 0.25910(16) 0.0558(17) Uani 1 1 d . . . . .
O56 O 0.49929(18) 0.3884(2) 0.32654(15) 0.0515(16) Uani 1 1 d . . . . .
H56 H 0.512894 0.421266 0.323408 0.062 Uiso 1 1 calc DR U . . .
O57 O 0.48581(18) 0.3204(2) 0.22542(16) 0.0527(16) Uani 1 1 d . . . . .
O58 O 0.54891(18) 0.3636(2) 0.25871(16) 0.0518(16) Uani 1 1 d . . . . .
O59 O 0.45836(18) 0.2861(3) 0.17570(19) 0.0584(17) Uani 1 1 d . . . . .
O60 O 0.57958(17) 0.3640(2) 0.31370(18) 0.0558(17) Uani 1 1 d . . . . .
O61 O 0.51291(19) 0.2975(3) 0.11378(18) 0.0620(18) Uani 1 1 d . . . . .
O62 O 0.52695(19) 0.1892(3) 0.11555(17) 0.0625(18) Uani 1 1 d . . . . .
O63 O 0.58340(19) 0.2359(3) 0.11088(17) 0.0572(17) Uani 1 1 d . . . . .
O64 O 0.55257(18) 0.3550(3) 0.17535(16) 0.0545(17) Uani 1 1 d . . . . .
O65 O 0.60129(18) 0.4108(3) 0.16588(17) 0.0569(17) Uani 1 1 d . . . . .
O66 O 0.54016(18) 0.2558(2) 0.17834(16) 0.0526(16) Uani 1 1 d . . . . .
H66 H 0.555993 0.225155 0.183956 0.063 Uiso 1 1 calc R U . . .
O67 O 0.62444(16) 0.3013(2) 0.16479(17) 0.0519(16) Uani 1 1 d . . . . .
O68 O 0.59816(18) 0.3450(3) 0.10261(17) 0.0588(18) Uani 1 1 d . . . . .
O69 O 0.60473(18) 0.2912(3) 0.22265(17) 0.0606(18) Uani 1 1 d . . . . .
O70 O 0.60793(19) 0.3905(3) 0.05200(17) 0.0592(18) Uani 1 1 d . . . . .
O71 O 0.69250(18) 0.4023(3) 0.04210(17) 0.0591(18) Uani 1 1 d . . . . .
O72 O 0.6872(2) 0.5075(3) 0.05869(18) 0.0626(18) Uani 1 1 d . . . . .
O73 O 0.73834(19) 0.4680(3) 0.08688(19) 0.0645(19) Uani 1 1 d . . . . .
O74 O 0.68681(17) 0.3328(3) 0.10663(17) 0.0529(16) Uani 1 1 d . . . . .
O75 O 0.73626(19) 0.2846(3) 0.12674(17) 0.0588(17) Uani 1 1 d . . . . .
O76 O 0.66196(18) 0.4284(2) 0.10896(16) 0.0540(16) Uani 1 1 d . . . . .
H76 H 0.665149 0.458196 0.125418 0.065 Uiso 1 1 calc R U . . .
O77 O 0.77011(18) 0.3643(3) 0.08556(17) 0.0563(17) Uani 1 1 d . . . . .
O78 O 0.73768(16) 0.3959(2) 0.14894(16) 0.0483(15) Uani 1 1 d . . . . .
O79 O 0.82178(18) 0.3334(3) 0.05577(17) 0.0552(17) Uani 1 1 d . . . . .
O80 O 0.68008(19) 0.3875(3) 0.17953(17) 0.0586(17) Uani 1 1 d . . . . .
N1 N 0.8924(2) 0.2765(3) 0.0389(2) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.8143(2) 0.2174(3) 0.0603(2) 0.059(2) Uani 1 1 d . . . . .
N3 N 1.0181(3) 0.4631(3) 0.2442(2) 0.061(2) Uani 1 1 d . . . . .
N4 N 0.9448(3) 0.5152(3) 0.2095(2) 0.065(2) Uani 1 1 d D . . . .
N5 N 0.9637(2) 0.2487(4) 0.4662(2) 0.065(2) Uani 1 1 d . . . . .
N6 N 0.9449(3) 0.2050(4) 0.3880(3) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.7514(3) 0.4511(5) 0.5795(3) 0.097(4) Uani 1 1 d . . . . .
N8 N 0.7857(3) 0.5001(5) 0.5093(3) 0.105(4) Uani 1 1 d . . . . .
N9 N 0.5278(2) 0.2124(3) 0.5350(2) 0.059(2) Uani 1 1 d . . . . .
N10 N 0.6114(3) 0.1748(3) 0.5128(2) 0.068(2) Uani 1 1 d . . . . .
N11 N 0.3797(3) 0.3985(4) 0.3384(2) 0.075(3) Uani 1 1 d . . . . .
N12 N 0.4470(3) 0.4576(4) 0.3780(2) 0.087(3) Uani 1 1 d D . . . .
N13 N 0.4482(2) 0.2330(4) 0.1080(2) 0.070(3) Uani 1 1 d . . . . .
N14 N 0.4734(2) 0.1741(3) 0.1790(2) 0.060(2) Uani 1 1 d . . . . .
N15 N 0.6402(2) 0.4609(3) 0.0007(2) 0.059(2) Uani 1 1 d . . . . .
N16 N 0.6000(2) 0.5008(3) 0.0708(2) 0.065(2) Uani 1 1 d D . . . .
C1 C 0.8999(3) 0.3666(4) 0.0856(3) 0.057(2) Uani 1 1 d . U . . .
C1A C 0.5774(7) 0.4797(10) 0.0993(7) 0.072(4) Uani 0.495(11) 1 d . U P B 2
H1AA H 0.568434 0.446425 0.091752 0.109 Uiso 0.495(11) 1 calc R U P B 2
H1AB H 0.554429 0.500966 0.104253 0.109 Uiso 0.495(11) 1 calc R U P B 2
H1AC H 0.593581 0.476984 0.121738 0.109 Uiso 0.495(11) 1 calc R U P B 2
C1AA C 0.6113(7) 0.5538(9) 0.0745(7) 0.082(4) Uani 0.495(11) 1 d . U P B 2
H1AD H 0.587777 0.574906 0.072162 0.124 Uiso 0.495(11) 1 calc R U P B 2
H1AE H 0.630278 0.562518 0.055014 0.124 Uiso 0.495(11) 1 calc R U P B 2
H1AF H 0.623548 0.559294 0.098833 0.124 Uiso 0.495(11) 1 calc R U P B 2
C174 C 0.5704(5) 0.5028(9) 0.0391(4) 0.073(4) Uani 0.495(11) 1 d D U P B 2
H17A H 0.559938 0.468572 0.035465 0.088 Uiso 0.495(11) 1 calc R U P B 2
H17B H 0.547975 0.523915 0.047099 0.088 Uiso 0.495(11) 1 calc R U P B 2
C2 C 0.9045(3) 0.4134(4) 0.1039(3) 0.066(2) Uani 1 1 d . U . . .
H2 H 0.899508 0.415816 0.129723 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9158(4) 0.4541(5) 0.0848(3) 0.079(3) Uani 1 1 d . U . . .
H3 H 0.919624 0.485018 0.097214 0.094 Uiso 1 1 calc R U . . .
C4 C 0.9219(4) 0.4509(5) 0.0470(3) 0.083(3) Uani 1 1 d . U . . .
C5 C 0.9180(3) 0.4079(4) 0.0293(3) 0.075(3) Uani 1 1 d . U . . .
H5 H 0.921049 0.407374 0.003096 0.090 Uiso 1 1 calc R U . . .
C6 C 0.9097(3) 0.3630(4) 0.0480(3) 0.063(2) Uani 1 1 d . U . . .
C7 C 0.9098(3) 0.3156(4) 0.0264(3) 0.058(2) Uani 1 1 d . U . . .
C8 C 0.9359(3) 0.3142(4) -0.0076(3) 0.073(3) Uani 1 1 d . U . . .
H8A H 0.960280 0.295855 -0.001944 0.110 Uiso 1 1 calc DR U . . .
H8B H 0.942556 0.348367 -0.015110 0.110 Uiso 1 1 calc R U . . .
H8C H 0.921878 0.297424 -0.027884 0.110 Uiso 1 1 calc R U . . .
C9 C 0.8984(3) 0.2287(4) 0.0206(3) 0.065(3) Uani 1 1 d . U . . .
H9A H 0.908726 0.204519 0.038917 0.077 Uiso 1 1 calc R U . . .
H9B H 0.918776 0.232933 0.001143 0.077 Uiso 1 1 calc DR U . . .
C10 C 0.8602(3) 0.2065(5) 0.0024(3) 0.074(3) Uani 1 1 d . U . . .
C11 C 0.8721(4) 0.1609(5) -0.0195(3) 0.088(4) Uani 1 1 d . U . . .
H11A H 0.889500 0.170919 -0.039918 0.132 Uiso 1 1 calc R U . . .
H11B H 0.848389 0.144813 -0.029612 0.132 Uiso 1 1 calc R U . . .
H11C H 0.886086 0.137469 -0.003313 0.132 Uiso 1 1 calc R U . . .
C12 C 0.8431(4) 0.2452(5) -0.0245(4) 0.098(4) Uani 1 1 d . U . . .
H12A H 0.840382 0.277398 -0.011760 0.147 Uiso 1 1 calc R U . . .
H12B H 0.817032 0.234031 -0.033062 0.147 Uiso 1 1 calc R U . . .
H12C H 0.860795 0.248976 -0.045732 0.147 Uiso 1 1 calc R U . . .
C13 C 0.8325(4) 0.1817(5) 0.0332(3) 0.082(3) Uani 1 1 d . U . . .
H13A H 0.810902 0.163453 0.020495 0.098 Uiso 1 1 calc R U . . .
H13B H 0.848232 0.156894 0.047182 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8013(4) 0.1836(5) 0.0905(4) 0.085(4) Uani 1 1 d . U . . .
H14A H 0.823312 0.178145 0.107817 0.127 Uiso 1 1 calc R U . . .
H14B H 0.793041 0.151530 0.079993 0.127 Uiso 1 1 calc R U . . .
H14C H 0.779100 0.198780 0.103783 0.127 Uiso 1 1 calc R U . . .
C15 C 0.7776(3) 0.2371(5) 0.0467(4) 0.095(4) Uani 1 1 d . U . . .
H15A H 0.765756 0.258674 0.065593 0.143 Uiso 1 1 calc R U . . .
H15B H 0.759570 0.209594 0.040950 0.143 Uiso 1 1 calc R U . . .
H15C H 0.782564 0.256677 0.024189 0.143 Uiso 1 1 calc R U . . .
C16 C 0.8980(3) 0.2208(4) 0.1409(3) 0.057(2) Uani 1 1 d . U . . .
C17 C 0.9212(4) 0.1775(5) 0.1535(3) 0.085(3) Uani 1 1 d . U . . .
H17C H 0.948686 0.187648 0.157761 0.128 Uiso 1 1 calc R U . . .
H17D H 0.920416 0.151334 0.134511 0.128 Uiso 1 1 calc R U . . .
H17E H 0.909983 0.164557 0.176623 0.128 Uiso 1 1 calc R U . . .
C18 C 0.8292(3) 0.4249(4) 0.1658(3) 0.058(3) Uani 1 1 d . U . . .
C19 C 0.8136(3) 0.4701(4) 0.1458(3) 0.067(3) Uani 1 1 d . U . . .
H19A H 0.798766 0.491042 0.163243 0.101 Uiso 1 1 calc R U . . .
H19B H 0.796123 0.459532 0.125639 0.101 Uiso 1 1 calc R U . . .
H19C H 0.835746 0.489330 0.135650 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9430(3) 0.3670(4) 0.1884(3) 0.057(2) Uani 1 1 d . U . . .
C21 C 0.9662(3) 0.3313(4) 0.1659(3) 0.070(3) Uani 1 1 d . U . . .
H21A H 0.960354 0.297190 0.173955 0.105 Uiso 1 1 calc R U . . .
H21B H 0.994441 0.338111 0.169052 0.105 Uiso 1 1 calc R U . . .
H21C H 0.959014 0.335093 0.139689 0.105 Uiso 1 1 calc R U . . .
C22 C 0.8013(3) 0.3086(4) 0.2162(3) 0.053(2) Uani 1 1 d . U . . .
C23 C 0.7891(3) 0.2887(4) 0.2511(3) 0.069(3) Uani 1 1 d . U . . .
H23A H 0.812028 0.274126 0.263819 0.103 Uiso 1 1 calc R U . . .
H23B H 0.769082 0.262849 0.247119 0.103 Uiso 1 1 calc R U . . .
H23C H 0.777992 0.315505 0.266378 0.103 Uiso 1 1 calc R U . . .
C24 C 0.9955(3) 0.3639(4) 0.2772(3) 0.067(2) Uani 1 1 d . U . . .
C25 C 0.9892(3) 0.3141(4) 0.2866(3) 0.068(2) Uani 1 1 d . U . . .
H25 H 0.966522 0.305672 0.300722 0.082 Uiso 1 1 calc R U . . .
C26 C 1.0146(4) 0.2767(5) 0.2761(4) 0.087(3) Uani 1 1 d . U . . .
H26A H 1.010784 0.243687 0.284992 0.104 Uiso 1 1 calc R U . . .
C27 C 1.0457(4) 0.2871(5) 0.2525(4) 0.098(3) Uani 1 1 d . U . . .
C28 C 1.0552(4) 0.3334(5) 0.2426(4) 0.095(3) Uani 1 1 d . U . . .
H28 H 1.077140 0.339497 0.226798 0.114 Uiso 1 1 calc R U . . .
C29 C 1.0314(3) 0.3746(5) 0.2565(3) 0.076(2) Uani 1 1 d . U . . .
C30 C 1.0432(3) 0.4278(5) 0.2476(4) 0.080(3) Uani 1 1 d . U . . .
C31 C 1.0886(4) 0.4343(5) 0.2448(4) 0.104(4) Uani 1 1 d . U . . .
H31A H 1.095227 0.449540 0.220967 0.156 Uiso 1 1 calc DR U . . .
H31B H 1.101374 0.401538 0.246761 0.156 Uiso 1 1 calc R U . . .
H31C H 1.097823 0.455829 0.265001 0.156 Uiso 1 1 calc R U . . .
C32 C 1.0317(3) 0.5127(4) 0.2391(3) 0.075(3) Uani 1 1 d . U . . .
H32A H 1.060800 0.513398 0.241640 0.089 Uiso 1 1 calc DR U . . .
H32B H 1.020344 0.534205 0.258683 0.089 Uiso 1 1 calc R U . . .
C33 C 1.0197(4) 0.5342(5) 0.1999(3) 0.080(2) Uani 1 1 d D U . . .
C34 C 1.0388(4) 0.5867(5) 0.1961(4) 0.090(4) Uani 1 1 d . U . . .
H34A H 1.038441 0.603544 0.220218 0.136 Uiso 1 1 calc R U . . .
H34B H 1.023853 0.606504 0.178071 0.136 Uiso 1 1 calc R U . . .
H34C H 1.066216 0.583181 0.187684 0.136 Uiso 1 1 calc DR U . . .
C36 C 0.9740(5) 0.5549(6) 0.2036(6) 0.074(3) Uani 0.596(10) 1 d D U P C 1
H36A H 0.972672 0.578767 0.224484 0.089 Uiso 0.596(10) 1 calc R U P C 1
H36B H 0.967026 0.573330 0.180674 0.089 Uiso 0.596(10) 1 calc R U P C 1
C36A C 0.9788(6) 0.5142(11) 0.1837(6) 0.074(3) Uani 0.404(10) 1 d D U P C 2
H36C H 0.971891 0.534521 0.161686 0.089 Uiso 0.404(10) 1 calc R U P C 2
H36D H 0.982648 0.479430 0.175220 0.089 Uiso 0.404(10) 1 calc R U P C 2
C37 C 0.9085(5) 0.5419(7) 0.2253(6) 0.080(4) Uani 0.596(10) 1 d D U P C 1
H37A H 0.884795 0.521961 0.220212 0.120 Uiso 0.596(10) 1 calc R U P C 1
H37B H 0.905840 0.574764 0.213698 0.120 Uiso 0.596(10) 1 calc R U P C 1
H37C H 0.911650 0.545897 0.252151 0.120 Uiso 0.596(10) 1 calc R U P C 1
C37A C 0.9056(7) 0.5066(12) 0.1906(9) 0.080(4) Uani 0.404(10) 1 d D U P C 2
H37D H 0.907000 0.476224 0.175562 0.120 Uiso 0.404(10) 1 calc R U P C 2
H37E H 0.899360 0.535199 0.174713 0.120 Uiso 0.404(10) 1 calc R U P C 2
H37F H 0.884845 0.502809 0.209391 0.120 Uiso 0.404(10) 1 calc R U P C 2
C38 C 0.9279(6) 0.4986(7) 0.1744(5) 0.066(3) Uani 0.596(10) 1 d D U P C 1
H38A H 0.949060 0.485945 0.158327 0.099 Uiso 0.596(10) 1 calc R U P C 1
H38B H 0.914678 0.526679 0.162173 0.099 Uiso 0.596(10) 1 calc R U P C 1
H38C H 0.908711 0.471881 0.178965 0.099 Uiso 0.596(10) 1 calc R U P C 1
C38A C 0.9404(8) 0.5653(8) 0.2246(7) 0.066(3) Uani 0.404(10) 1 d D U P C 2
H38D H 0.912186 0.573609 0.226379 0.099 Uiso 0.404(10) 1 calc R U P C 2
H38E H 0.953538 0.589397 0.208327 0.099 Uiso 0.404(10) 1 calc R U P C 2
H38F H 0.952335 0.566771 0.249354 0.099 Uiso 0.404(10) 1 calc R U P C 2
C39 C 0.9429(3) 0.4970(4) 0.3238(3) 0.060(3) Uani 1 1 d . U . . .
C40 C 0.9494(4) 0.5360(5) 0.3522(3) 0.088(4) Uani 1 1 d . U . . .
H40A H 0.935782 0.566751 0.344688 0.132 Uiso 1 1 calc R U . . .
H40B H 0.977778 0.542590 0.354575 0.132 Uiso 1 1 calc R U . . .
H40C H 0.938904 0.524631 0.376018 0.132 Uiso 1 1 calc R U . . .
C41 C 0.8901(3) 0.2911(4) 0.2830(3) 0.053(2) Uani 1 1 d . U . . .
C42 C 0.8975(3) 0.2474(4) 0.2574(3) 0.061(3) Uani 1 1 d . U . . .
H42A H 0.888266 0.255742 0.232437 0.092 Uiso 1 1 calc R U . . .
H42B H 0.883172 0.218072 0.266526 0.092 Uiso 1 1 calc R U . . .
H42C H 0.925891 0.240121 0.256760 0.092 Uiso 1 1 calc R U . . .
C43 C 0.9478(3) 0.3518(4) 0.3800(3) 0.064(3) Uani 1 1 d . U . . .
C44 C 0.9788(4) 0.3944(5) 0.3780(4) 0.090(4) Uani 1 1 d . U . . .
H44A H 0.986783 0.399349 0.352148 0.135 Uiso 1 1 calc R U . . .
H44B H 1.001928 0.385431 0.392891 0.135 Uiso 1 1 calc R U . . .
H44C H 0.967140 0.425323 0.387566 0.135 Uiso 1 1 calc R U . . .
C45 C 0.8241(3) 0.3995(4) 0.3013(3) 0.057(3) Uani 1 1 d . U . . .
C46 C 0.7848(3) 0.4110(4) 0.3217(3) 0.070(3) Uani 1 1 d . U . . .
H46A H 0.787953 0.403981 0.348229 0.105 Uiso 1 1 calc R U . . .
H46B H 0.763672 0.389973 0.311580 0.105 Uiso 1 1 calc R U . . .
H46C H 0.777929 0.446246 0.318301 0.105 Uiso 1 1 calc R U . . .
C47 C 0.9179(3) 0.3430(5) 0.4779(3) 0.067(2) Uani 1 1 d . U . . .
C48 C 0.9029(3) 0.3914(4) 0.4837(3) 0.072(3) Uani 1 1 d . U . . .
H48 H 0.877160 0.398991 0.474610 0.086 Uiso 1 1 calc R U . . .
C49 C 0.9243(4) 0.4291(5) 0.5023(3) 0.085(3) Uani 1 1 d . U . . .
H49 H 0.913253 0.461410 0.505799 0.102 Uiso 1 1 calc R U . . .
C50 C 0.9628(4) 0.4174(5) 0.5157(4) 0.087(3) Uani 1 1 d . U . . .
C51 C 0.9771(3) 0.3698(5) 0.5106(3) 0.077(3) Uani 1 1 d . U . . .
H51 H 1.002499 0.362198 0.520292 0.092 Uiso 1 1 calc R U . . .
C52 C 0.9565(3) 0.3314(5) 0.4920(3) 0.073(2) Uani 1 1 d . U . . .
C53 C 0.9725(3) 0.2788(5) 0.4918(3) 0.071(3) Uani 1 1 d . U . . .
C54 C 1.0015(3) 0.2670(5) 0.5227(3) 0.087(4) Uani 1 1 d . U . . .
H54A H 0.993370 0.236212 0.535273 0.131 Uiso 1 1 calc R U . . .
H54B H 1.001943 0.294571 0.540495 0.131 Uiso 1 1 calc R U . . .
H54C H 1.028003 0.262452 0.512204 0.131 Uiso 1 1 calc R U . . .
C55 C 0.9807(3) 0.1989(4) 0.4676(3) 0.068(3) Uani 1 1 d . U . . .
H55A H 0.959397 0.174686 0.472883 0.081 Uiso 1 1 calc R U . . .
H55B H 0.999756 0.197557 0.488450 0.081 Uiso 1 1 calc R U . . .
C56 C 1.0017(4) 0.1830(5) 0.4328(4) 0.085(3) Uani 1 1 d . U . . .
C57 C 1.0227(4) 0.1353(5) 0.4410(4) 0.099(4) Uani 1 1 d . U . . .
H57A H 1.041524 0.140607 0.461354 0.148 Uiso 1 1 calc R U . . .
H57B H 1.037060 0.124262 0.418900 0.148 Uiso 1 1 calc R U . . .
H57C H 1.003508 0.109699 0.448204 0.148 Uiso 1 1 calc R U . . .
C58 C 1.0343(5) 0.2218(6) 0.4254(5) 0.125(5) Uani 1 1 d . U . . .
H58A H 1.022183 0.254187 0.419786 0.188 Uiso 1 1 calc R U . . .
H58B H 1.050359 0.210972 0.404286 0.188 Uiso 1 1 calc R U . . .
H58C H 1.051162 0.224988 0.447388 0.188 Uiso 1 1 calc R U . . .
C59 C 0.9704(4) 0.1672(5) 0.4038(4) 0.096(3) Uani 1 1 d . U . . .
H59A H 0.984527 0.150742 0.383165 0.116 Uiso 1 1 calc R U . . .
H59B H 0.953277 0.141663 0.415419 0.116 Uiso 1 1 calc R U . . .
C60 C 0.9104(5) 0.1768(7) 0.3728(5) 0.136(6) Uani 1 1 d . U . . .
H60A H 0.890132 0.173445 0.391971 0.204 Uiso 1 1 calc R U . . .
H60B H 0.919051 0.143547 0.364804 0.204 Uiso 1 1 calc R U . . .
H60C H 0.899423 0.194916 0.351524 0.204 Uiso 1 1 calc R U . . .
C61 C 0.9621(4) 0.2313(5) 0.3556(4) 0.098(4) Uani 1 1 d . U . . .
H61A H 0.943760 0.257320 0.347205 0.147 Uiso 1 1 calc R U . . .
H61B H 0.966526 0.207379 0.335468 0.147 Uiso 1 1 calc R U . . .
H61C H 0.987310 0.246615 0.362694 0.147 Uiso 1 1 calc R U . . .
C62 C 0.8547(4) 0.2057(5) 0.4642(3) 0.073(3) Uani 1 1 d . U . . .
C63 C 0.8364(4) 0.1582(5) 0.4831(4) 0.092(4) Uani 1 1 d . U . . .
H63A H 0.833047 0.131804 0.464521 0.138 Uiso 1 1 calc R U . . .
H63B H 0.810644 0.166675 0.493756 0.138 Uiso 1 1 calc R U . . .
H63C H 0.854134 0.146409 0.502741 0.138 Uiso 1 1 calc R U . . .
C64 C 0.8339(3) 0.4130(4) 0.4074(3) 0.056(2) Uani 1 1 d . U . . .
C65 C 0.8562(3) 0.4602(4) 0.3980(3) 0.065(3) Uani 1 1 d . U . . .
H65A H 0.881924 0.459928 0.410519 0.097 Uiso 1 1 calc R U . . .
H65B H 0.840944 0.489284 0.406277 0.097 Uiso 1 1 calc R U . . .
H65C H 0.860138 0.462071 0.371156 0.097 Uiso 1 1 calc R U . . .
C66 C 0.8089(3) 0.3524(5) 0.5105(3) 0.061(3) Uani 1 1 d . U . . .
C67 C 0.8317(3) 0.3151(5) 0.5327(3) 0.077(3) Uani 1 1 d . U . . .
H67A H 0.837999 0.286180 0.517086 0.116 Uiso 1 1 calc R U . . .
H67B H 0.815777 0.304187 0.553858 0.116 Uiso 1 1 calc R U . . .
H67C H 0.856246 0.330356 0.541602 0.116 Uiso 1 1 calc R U . . .
C68 C 0.7805(3) 0.2993(4) 0.3769(3) 0.061(3) Uani 1 1 d . U . . .
C69 C 0.7415(3) 0.2798(5) 0.3630(3) 0.077(3) Uani 1 1 d . U . . .
H69A H 0.743062 0.243547 0.359818 0.116 Uiso 1 1 calc R U . . .
H69B H 0.735193 0.295481 0.339134 0.116 Uiso 1 1 calc R U . . .
H69C H 0.720683 0.287828 0.380940 0.116 Uiso 1 1 calc R U . . .
C70 C 0.7211(4) 0.3484(6) 0.5596(3) 0.082(3) Uani 1 1 d . U . . .
C71 C 0.7138(4) 0.2996(5) 0.5549(4) 0.086(3) Uani 1 1 d . U . . .
H71 H 0.696910 0.290114 0.535101 0.104 Uiso 1 1 calc R U . . .
C72 C 0.7297(4) 0.2607(6) 0.5776(4) 0.104(3) Uani 1 1 d . U . . .
H72 H 0.722791 0.226763 0.573687 0.125 Uiso 1 1 calc R U . . .
C73 C 0.7559(5) 0.2746(7) 0.6060(4) 0.110(3) Uani 1 1 d . U . . .
C74 C 0.7616(4) 0.3213(6) 0.6132(4) 0.097(3) Uani 1 1 d . U . . .
H74 H 0.779109 0.328957 0.632992 0.117 Uiso 1 1 calc R U . . .
C75 C 0.7433(4) 0.3643(6) 0.5932(4) 0.091(3) Uani 1 1 d . U . . .
C76 C 0.7495(4) 0.4146(7) 0.6021(4) 0.104(4) Uani 1 1 d . U . . .
C77 C 0.7545(5) 0.4274(6) 0.6456(4) 0.126(5) Uani 1 1 d . U . . .
H77A H 0.778674 0.446879 0.649310 0.189 Uiso 1 1 calc R U . . .
H77B H 0.756107 0.396271 0.659744 0.189 Uiso 1 1 calc R U . . .
H77C H 0.731621 0.446835 0.654000 0.189 Uiso 1 1 calc DR U . . .
C78 C 0.7529(5) 0.5039(7) 0.5899(5) 0.128(4) Uani 1 1 d . U . . .
H78A H 0.751891 0.507083 0.617175 0.153 Uiso 1 1 calc DR U . . .
H78B H 0.729884 0.521665 0.579288 0.153 Uiso 1 1 calc R U . . .
C79 C 0.7946(6) 0.5292(8) 0.5740(6) 0.154(4) Uani 1 1 d . U . . .
C80 C 0.7941(5) 0.5843(7) 0.5933(5) 0.143(6) Uani 1 1 d . U . . .
H80A H 0.772066 0.603890 0.583226 0.215 Uiso 1 1 calc R U . . .
H80B H 0.819058 0.601497 0.588229 0.215 Uiso 1 1 calc R U . . .
H80C H 0.790732 0.580668 0.620178 0.215 Uiso 1 1 calc R U . . .
C81 C 0.8272(7) 0.5044(9) 0.5963(7) 0.199(8) Uani 1 1 d . U . . .
H81A H 0.816739 0.493640 0.620325 0.299 Uiso 1 1 calc R U . . .
H81B H 0.848868 0.528129 0.600235 0.299 Uiso 1 1 calc R U . . .
H81C H 0.837136 0.475234 0.582741 0.299 Uiso 1 1 calc R U . . .
C82 C 0.7835(6) 0.5468(8) 0.5294(5) 0.169(5) Uani 1 1 d . U . . .
H82A H 0.756723 0.561525 0.527762 0.203 Uiso 1 1 calc DR U . . .
H82B H 0.803029 0.571240 0.519842 0.203 Uiso 1 1 calc R U . . .
C83 C 0.7696(5) 0.5258(6) 0.4710(5) 0.159(7) Uani 1 1 d . U . . .
H83A H 0.774547 0.503300 0.450095 0.239 Uiso 1 1 calc DR U . . .
H83B H 0.783444 0.557472 0.466886 0.239 Uiso 1 1 calc DR U . . .
H83C H 0.741135 0.532057 0.473096 0.239 Uiso 1 1 calc DR U . . .
C84 C 0.8225(5) 0.4825(6) 0.4944(5) 0.139(6) Uani 1 1 d . U . . .
H84A H 0.844363 0.493914 0.510130 0.208 Uiso 1 1 calc R U . . .
H84B H 0.826010 0.495630 0.469252 0.208 Uiso 1 1 calc DR U . . .
H84C H 0.822361 0.445896 0.493603 0.208 Uiso 1 1 calc R U . . .
C85 C 0.6684(4) 0.4797(5) 0.5020(3) 0.074(3) Uani 1 1 d . U . . .
C86 C 0.6414(4) 0.5243(5) 0.4932(4) 0.104(4) Uani 1 1 d . U . . .
H86A H 0.645935 0.535238 0.467663 0.156 Uiso 1 1 calc R U . . .
H86B H 0.647330 0.551832 0.510246 0.156 Uiso 1 1 calc R U . . .
H86C H 0.613691 0.514314 0.496127 0.156 Uiso 1 1 calc R U . . .
C87 C 0.7122(3) 0.2730(4) 0.4611(3) 0.056(3) Uani 1 1 d . U . . .
C88 C 0.7406(3) 0.2296(4) 0.4684(3) 0.075(3) Uani 1 1 d . U . . .
H88A H 0.765330 0.235142 0.454844 0.113 Uiso 1 1 calc R U . . .
H88B H 0.728514 0.198268 0.460074 0.113 Uiso 1 1 calc R U . . .
H88C H 0.746287 0.227484 0.495015 0.113 Uiso 1 1 calc R U . . .
C89 C 0.6112(3) 0.3230(4) 0.5180(3) 0.058(3) Uani 1 1 d . U . . .
C90 C 0.6096(4) 0.3646(5) 0.5481(3) 0.081(3) Uani 1 1 d . U . . .
H90A H 0.593549 0.392553 0.539030 0.121 Uiso 1 1 calc R U . . .
H90B H 0.636453 0.376344 0.553426 0.121 Uiso 1 1 calc R U . . .
H90C H 0.597762 0.351144 0.570768 0.121 Uiso 1 1 calc R U . . .
C91 C 0.6837(3) 0.3795(4) 0.4007(3) 0.056(2) Uani 1 1 d . U . . .
C92 C 0.6628(3) 0.3920(4) 0.3649(3) 0.065(3) Uani 1 1 d . U . . .
H92A H 0.634189 0.388949 0.368345 0.097 Uiso 1 1 calc R U . . .
H92B H 0.671443 0.368772 0.345507 0.097 Uiso 1 1 calc R U . . .
H92C H 0.669331 0.426226 0.357564 0.097 Uiso 1 1 calc R U . . .
C93 C 0.5076(3) 0.3037(4) 0.4932(3) 0.055(2) Uani 1 1 d . U . . .
C94 C 0.4970(3) 0.3509(4) 0.4778(3) 0.058(2) Uani 1 1 d . U . . .
H94 H 0.500164 0.356420 0.451977 0.069 Uiso 1 1 calc R U . . .
C95 C 0.4821(3) 0.3889(4) 0.4998(3) 0.066(2) Uani 1 1 d . U . . .
H95 H 0.475076 0.420163 0.489247 0.079 Uiso 1 1 calc R U . . .
C96 C 0.4777(3) 0.3809(4) 0.5371(3) 0.066(2) Uani 1 1 d . U . . .
C97 C 0.4865(3) 0.3391(4) 0.5510(3) 0.066(2) Uani 1 1 d . U . . .
H97 H 0.483382 0.335873 0.577000 0.079 Uiso 1 1 calc DR U . . .
C98 C 0.5010(3) 0.2959(4) 0.5315(3) 0.058(2) Uani 1 1 d . U . . .
C99 C 0.5063(3) 0.2469(4) 0.5490(3) 0.055(2) Uani 1 1 d . U . . .
C100 C 0.4839(3) 0.2331(4) 0.5857(3) 0.078(3) Uani 1 1 d . U . . .
H10A H 0.458814 0.216735 0.579540 0.117 Uiso 1 1 calc DR U . . .
H10B H 0.478658 0.263564 0.599904 0.117 Uiso 1 1 calc DR U . . .
H10C H 0.500258 0.210388 0.600481 0.117 Uiso 1 1 calc R U . . .
C101 C 0.5257(3) 0.1617(4) 0.5488(3) 0.071(3) Uani 1 1 d . U . . .
H10D H 0.519402 0.138863 0.528039 0.086 Uiso 1 1 calc R U . . .
H10E H 0.504130 0.159249 0.567194 0.086 Uiso 1 1 calc DR U . . .
C102 C 0.5655(4) 0.1450(5) 0.5672(4) 0.087(3) Uani 1 1 d . U . . .
C103 C 0.5568(5) 0.0926(5) 0.5840(4) 0.113(4) Uani 1 1 d . U . . .
H10F H 0.532862 0.094334 0.599265 0.170 Uiso 1 1 calc R U . . .
H10G H 0.579186 0.082108 0.599443 0.170 Uiso 1 1 calc R U . . .
H10H H 0.552854 0.068450 0.563983 0.170 Uiso 1 1 calc R U . . .
C104 C 0.5783(4) 0.1805(5) 0.5972(3) 0.093(4) Uani 1 1 d . U . . .
H10I H 0.579027 0.214561 0.587364 0.139 Uiso 1 1 calc R U . . .
H10J H 0.604759 0.171122 0.606010 0.139 Uiso 1 1 calc R U . . .
H10K H 0.559592 0.178853 0.617882 0.139 Uiso 1 1 calc R U . . .
C105 C 0.5979(4) 0.1331(4) 0.5363(3) 0.081(3) Uani 1 1 d . U . . .
H10L H 0.621377 0.118786 0.548850 0.098 Uiso 1 1 calc R U . . .
H10M H 0.587069 0.106792 0.519863 0.098 Uiso 1 1 calc R U . . .
C106 C 0.6312(3) 0.1513(5) 0.4806(3) 0.080(3) Uani 1 1 d . U . . .
H10N H 0.611207 0.137923 0.463562 0.121 Uiso 1 1 calc R U . . .
H10O H 0.648301 0.124109 0.489170 0.121 Uiso 1 1 calc R U . . .
H10P H 0.647202 0.176345 0.467642 0.121 Uiso 1 1 calc R U . . .
C107 C 0.6428(3) 0.2047(5) 0.5334(3) 0.082(4) Uani 1 1 d . U . . .
H10Q H 0.661385 0.219112 0.515539 0.123 Uiso 1 1 calc R U . . .
H10R H 0.657170 0.182564 0.550398 0.123 Uiso 1 1 calc R U . . .
H10S H 0.630155 0.231489 0.547525 0.123 Uiso 1 1 calc R U . . .
C108 C 0.5263(3) 0.1657(4) 0.4315(3) 0.069(3) Uani 1 1 d . U . . .
C109 C 0.5072(4) 0.1192(4) 0.4156(3) 0.079(3) Uani 1 1 d . U . . .
H10T H 0.478386 0.122743 0.416339 0.119 Uiso 1 1 calc R U . . .
H10U H 0.515112 0.090095 0.430366 0.119 Uiso 1 1 calc R U . . .
H10V H 0.515809 0.114600 0.389926 0.119 Uiso 1 1 calc R U . . .
C110 C 0.5695(3) 0.3840(4) 0.4172(3) 0.050(2) Uani 1 1 d . U . . .
C111 C 0.5777(3) 0.4289(4) 0.4400(3) 0.064(3) Uani 1 1 d . U . . .
H11D H 0.571396 0.458939 0.425616 0.096 Uiso 1 1 calc R U . . .
H11E H 0.605704 0.429419 0.446952 0.096 Uiso 1 1 calc R U . . .
H11F H 0.561379 0.428066 0.462395 0.096 Uiso 1 1 calc R U . . .
C112 C 0.4637(3) 0.3095(4) 0.3892(3) 0.065(3) Uani 1 1 d . U . . .
C113 C 0.4454(3) 0.2652(4) 0.4089(3) 0.074(3) Uani 1 1 d . U . . .
H11G H 0.430971 0.244626 0.390956 0.111 Uiso 1 1 calc R U . . .
H11H H 0.427206 0.277051 0.428035 0.111 Uiso 1 1 calc R U . . .
H11I H 0.466390 0.245174 0.420410 0.111 Uiso 1 1 calc R U . . .
C114 C 0.6105(3) 0.2774(4) 0.3602(3) 0.053(2) Uani 1 1 d . U . . .
C115 C 0.6233(3) 0.2632(4) 0.3227(3) 0.069(3) Uani 1 1 d . U . . .
H11J H 0.632359 0.228487 0.322897 0.104 Uiso 1 1 calc R U . . .
H11K H 0.644934 0.285078 0.314871 0.104 Uiso 1 1 calc R U . . .
H11L H 0.601024 0.266671 0.305484 0.104 Uiso 1 1 calc R U . . .
C116 C 0.4131(3) 0.3079(4) 0.3047(3) 0.066(2) Uani 1 1 d . U . . .
C117 C 0.4237(3) 0.2588(5) 0.2923(3) 0.072(3) Uani 1 1 d . U . . .
H117 H 0.444585 0.255245 0.274935 0.086 Uiso 1 1 calc R U . . .
C118 C 0.4047(4) 0.2170(5) 0.3048(3) 0.085(3) Uani 1 1 d . U . . .
H118 H 0.414323 0.184743 0.298467 0.102 Uiso 1 1 calc R U . . .
C119 C 0.3728(4) 0.2217(5) 0.3259(4) 0.094(3) Uani 1 1 d . U . . .
C120 C 0.3575(4) 0.2657(5) 0.3347(4) 0.098(3) Uani 1 1 d . U . . .
H120 H 0.333263 0.266791 0.347926 0.118 Uiso 1 1 calc R U . . .
C121 C 0.3765(3) 0.3117(5) 0.3247(4) 0.082(3) Uani 1 1 d . U . . .
C122 C 0.3591(4) 0.3594(6) 0.3327(4) 0.086(3) Uani 1 1 d . U . . .
C123 C 0.3139(4) 0.3602(6) 0.3296(5) 0.122(5) Uani 1 1 d . U . . .
H12D H 0.302863 0.380152 0.349859 0.183 Uiso 1 1 calc R U . . .
H12E H 0.303708 0.326041 0.331044 0.183 Uiso 1 1 calc R U . . .
H12F H 0.306206 0.375066 0.305791 0.183 Uiso 1 1 calc R U . . .
C124 C 0.3602(4) 0.4479(5) 0.3439(4) 0.091(3) Uani 1 1 d . U . . .
H12G H 0.331172 0.443828 0.342466 0.109 Uiso 1 1 calc R U . . .
H12H H 0.368410 0.471018 0.323884 0.109 Uiso 1 1 calc R U . . .
C125 C 0.3715(4) 0.4705(6) 0.3818(4) 0.106(3) Uani 1 1 d D U . . .
C126 C 0.3493(4) 0.5195(6) 0.3845(4) 0.114(5) Uani 1 1 d . U . . .
H12I H 0.363014 0.544973 0.369840 0.172 Uiso 1 1 calc R U . . .
H12J H 0.348259 0.530173 0.410498 0.172 Uiso 1 1 calc R U . . .
H12K H 0.322392 0.515138 0.375045 0.172 Uiso 1 1 calc R U . . .
C127 C 0.3673(11) 0.4399(12) 0.4147(9) 0.102(6) Uani 0.46(3) 1 d . U P D 1
H12L H 0.340382 0.426468 0.415780 0.153 Uiso 0.46(3) 1 calc R U P D 1
H12M H 0.372376 0.460315 0.436729 0.153 Uiso 0.46(3) 1 calc R U P D 1
H12N H 0.386309 0.412320 0.413769 0.153 Uiso 0.46(3) 1 calc R U P D 1
C1D C 0.3412(9) 0.4364(10) 0.3999(9) 0.123(7) Uani 0.54(3) 1 d D U P D 2
H1DA H 0.320858 0.427324 0.381645 0.184 Uiso 0.54(3) 1 calc R U P D 2
H1DB H 0.328769 0.453752 0.420732 0.184 Uiso 0.54(3) 1 calc R U P D 2
H1DC H 0.354271 0.406040 0.408835 0.184 Uiso 0.54(3) 1 calc R U P D 2
C128 C 0.4159(4) 0.4962(6) 0.3796(6) 0.104(3) Uani 0.688(16) 1 d D U P D 1
H12O H 0.417548 0.517641 0.357251 0.125 Uiso 0.688(16) 1 calc R U P D 1
H12P H 0.420180 0.517612 0.401586 0.125 Uiso 0.688(16) 1 calc R U P D 1
C1E C 0.4085(6) 0.4461(18) 0.3971(10) 0.104(3) Uani 0.312(16) 1 d D U P D 2
H1EA H 0.411108 0.455848 0.423434 0.125 Uiso 0.312(16) 1 calc R U P D 2
H1EB H 0.404540 0.409424 0.396468 0.125 Uiso 0.312(16) 1 calc R U P D 2
C129 C 0.4767(6) 0.4992(5) 0.3690(6) 0.217(11) Uani 1 1 d D U . . .
H12Q H 0.500360 0.484592 0.357734 0.326 Uiso 1 1 calc DR U . . .
H12R H 0.483986 0.516633 0.391858 0.326 Uiso 1 1 calc DR U . . .
H12S H 0.464582 0.522860 0.351652 0.326 Uiso 1 1 calc R U . . .
C130 C 0.4672(4) 0.4410(5) 0.4119(3) 0.105(5) Uani 1 1 d D U . . .
H13C H 0.456768 0.408414 0.419410 0.158 Uiso 1 1 calc R U . . .
H13D H 0.462605 0.465373 0.431693 0.158 Uiso 1 1 calc R U . . .
H13E H 0.495643 0.438222 0.407195 0.158 Uiso 1 1 calc DR U . . .
C131 C 0.4508(3) 0.4533(4) 0.2659(3) 0.067(3) Uani 1 1 d . U . . .
C132 C 0.4399(4) 0.4952(5) 0.2395(4) 0.098(4) Uani 1 1 d . U . . .
H13F H 0.463947 0.512305 0.231313 0.147 Uiso 1 1 calc R U . . .
H13G H 0.422555 0.519001 0.252174 0.147 Uiso 1 1 calc R U . . .
H13H H 0.426076 0.481291 0.217933 0.147 Uiso 1 1 calc R U . . .
C133 C 0.5262(3) 0.2543(4) 0.2910(3) 0.053(2) Uani 1 1 d . U . . .
C134 C 0.5235(3) 0.2063(4) 0.3149(3) 0.065(3) Uani 1 1 d . U . . .
H13I H 0.536515 0.211897 0.338750 0.097 Uiso 1 1 calc R U . . .
H13J H 0.536535 0.178679 0.301885 0.097 Uiso 1 1 calc R U . . .
H13K H 0.495613 0.197830 0.318982 0.097 Uiso 1 1 calc R U . . .
C135 C 0.4572(3) 0.3135(4) 0.2025(3) 0.059(3) Uani 1 1 d . U . . .
C136 C 0.4204(3) 0.3468(4) 0.2073(3) 0.070(3) Uani 1 1 d . U . . .
H13L H 0.404241 0.333985 0.227695 0.105 Uiso 1 1 calc R U . . .
H13M H 0.404906 0.346643 0.184362 0.105 Uiso 1 1 calc R U . . .
H13N H 0.428762 0.381058 0.212939 0.105 Uiso 1 1 calc R U . . .
C137 C 0.5792(3) 0.3729(4) 0.2800(3) 0.052(2) Uani 1 1 d . U . . .
C138 C 0.6165(3) 0.3910(4) 0.2633(3) 0.073(3) Uani 1 1 d . U . . .
H13O H 0.613181 0.393874 0.236377 0.109 Uiso 1 1 calc R U . . .
H13P H 0.637813 0.367438 0.268798 0.109 Uiso 1 1 calc R U . . .
H13Q H 0.623065 0.423856 0.273616 0.109 Uiso 1 1 calc R U . . .
C139 C 0.4867(3) 0.3327(4) 0.1103(3) 0.065(2) Uani 1 1 d . U . . .
C140 C 0.4977(3) 0.3838(4) 0.1127(3) 0.066(2) Uani 1 1 d . U . . .
H140 H 0.524770 0.393166 0.112181 0.079 Uiso 1 1 calc R U . . .
C141 C 0.4688(4) 0.4193(5) 0.1157(3) 0.077(3) Uani 1 1 d . U . . .
H141 H 0.476326 0.453197 0.119129 0.092 Uiso 1 1 calc R U . . .
C142 C 0.4305(3) 0.4080(5) 0.1141(3) 0.071(3) Uani 1 1 d . U . . .
C143 C 0.4189(3) 0.3590(4) 0.1051(3) 0.068(2) Uani 1 1 d . U . . .
H143 H 0.391852 0.351795 0.100527 0.082 Uiso 1 1 calc R U . . .
C144 C 0.4457(3) 0.3226(4) 0.1029(3) 0.066(2) Uani 1 1 d . U . . .
C145 C 0.4334(3) 0.2707(5) 0.0935(3) 0.074(3) Uani 1 1 d . U . . .
C146 C 0.4016(3) 0.2696(5) 0.0623(3) 0.085(3) Uani 1 1 d . U . . .
H14D H 0.412491 0.253017 0.040330 0.127 Uiso 1 1 calc R U . . .
H14E H 0.394005 0.303877 0.055878 0.127 Uiso 1 1 calc R U . . .
H14F H 0.378308 0.251276 0.070925 0.127 Uiso 1 1 calc R U . . .
C147 C 0.4367(3) 0.1822(4) 0.0974(3) 0.077(3) Uani 1 1 d . U . . .
H14G H 0.460189 0.164251 0.087909 0.092 Uiso 1 1 calc R U . . .
H14H H 0.416989 0.183959 0.077124 0.092 Uiso 1 1 calc R U . . .
C148 C 0.4193(3) 0.1532(4) 0.1297(3) 0.075(3) Uani 1 1 d . U . . .
C149 C 0.4044(4) 0.1034(5) 0.1113(4) 0.113(4) Uani 1 1 d . U . . .
H14I H 0.427060 0.084555 0.101912 0.169 Uiso 1 1 calc R U . . .
H14J H 0.386441 0.111354 0.090789 0.169 Uiso 1 1 calc R U . . .
H14K H 0.390319 0.083342 0.129798 0.169 Uiso 1 1 calc R U . . .
C150 C 0.3855(4) 0.1813(5) 0.1476(3) 0.090(4) Uani 1 1 d . U . . .
H15D H 0.377649 0.164328 0.170449 0.134 Uiso 1 1 calc R U . . .
H15E H 0.362970 0.182391 0.130459 0.134 Uiso 1 1 calc R U . . .
H15F H 0.393981 0.215442 0.153320 0.134 Uiso 1 1 calc R U . . .
C151 C 0.4516(3) 0.1365(4) 0.1556(3) 0.070(3) Uani 1 1 d . U . . .
H15G H 0.471517 0.118771 0.140446 0.084 Uiso 1 1 calc R U . . .
H15H H 0.439922 0.111599 0.172604 0.084 Uiso 1 1 calc R U . . .
C152 C 0.5083(3) 0.1490(4) 0.1941(3) 0.068(3) Uani 1 1 d . U . . .
H15I H 0.527843 0.144291 0.174317 0.102 Uiso 1 1 calc R U . . .
H15J H 0.500698 0.116442 0.204157 0.102 Uiso 1 1 calc R U . . .
H15K H 0.519839 0.169548 0.213791 0.102 Uiso 1 1 calc R U . . .
C153 C 0.4502(3) 0.1889(4) 0.2115(3) 0.069(3) Uani 1 1 d . U . . .
H15L H 0.463051 0.217210 0.223787 0.104 Uiso 1 1 calc R U . . .
H15M H 0.448400 0.160780 0.228777 0.104 Uiso 1 1 calc R U . . .
H15N H 0.423503 0.198693 0.203625 0.104 Uiso 1 1 calc R U . . .
C154 C 0.5620(3) 0.1965(5) 0.1052(3) 0.064(3) Uani 1 1 d . U . . .
C155 C 0.5792(3) 0.1560(4) 0.0817(3) 0.081(3) Uani 1 1 d . U . . .
H15O H 0.597991 0.170511 0.064154 0.121 Uiso 1 1 calc R U . . .
H15P H 0.557944 0.139123 0.068112 0.121 Uiso 1 1 calc R U . . .
H15Q H 0.592856 0.131817 0.097601 0.121 Uiso 1 1 calc R U . . .
C156 C 0.5678(3) 0.3991(4) 0.1769(3) 0.055(2) Uani 1 1 d . U . . .
C157 C 0.5423(3) 0.4410(4) 0.1935(3) 0.065(3) Uani 1 1 d . U . . .
H15R H 0.530963 0.461128 0.173449 0.098 Uiso 1 1 calc R U . . .
H15S H 0.558743 0.462210 0.209377 0.098 Uiso 1 1 calc R U . . .
H15T H 0.520940 0.426283 0.208218 0.098 Uiso 1 1 calc R U . . .
C158 C 0.5953(3) 0.3529(5) 0.0673(3) 0.063(3) Uani 1 1 d . U . . .
C159 C 0.5743(3) 0.3142(4) 0.0443(3) 0.076(3) Uani 1 1 d . U . . .
H15U H 0.583944 0.280848 0.051079 0.115 Uiso 1 1 calc R U . . .
H15V H 0.579630 0.320282 0.017996 0.115 Uiso 1 1 calc R U . . .
H15W H 0.545824 0.316143 0.048831 0.115 Uiso 1 1 calc R U . . .
C160 C 0.6308(3) 0.2923(4) 0.1991(3) 0.057(3) Uani 1 1 d . U . . .
C161 C 0.6726(3) 0.2800(4) 0.2117(3) 0.071(3) Uani 1 1 d . U . . .
H16A H 0.674975 0.243979 0.215783 0.107 Uiso 1 1 calc R U . . .
H16B H 0.678437 0.297821 0.234766 0.107 Uiso 1 1 calc R U . . .
H16C H 0.691470 0.290377 0.192512 0.107 Uiso 1 1 calc R U . . .
C162 C 0.6843(3) 0.3670(4) 0.0172(3) 0.064(2) Uani 1 1 d . U . . .
C163 C 0.6988(3) 0.3184(4) 0.0221(3) 0.066(2) Uani 1 1 d . U . . .
H163 H 0.716403 0.312710 0.042208 0.080 Uiso 1 1 calc R U . . .
C164 C 0.6895(4) 0.2788(5) 0.0000(3) 0.080(3) Uani 1 1 d . U . . .
H164 H 0.699681 0.246177 0.004158 0.096 Uiso 1 1 calc R U . . .
C165 C 0.6635(4) 0.2899(5) -0.0297(3) 0.080(3) Uani 1 1 d . U . . .
C166 C 0.6516(3) 0.3369(5) -0.0371(3) 0.071(3) Uani 1 1 d . U . . .
H166 H 0.635519 0.343045 -0.058214 0.086 Uiso 1 1 calc R U . . .
C167 C 0.6621(3) 0.3764(4) -0.0145(3) 0.067(2) Uani 1 1 d . U . . .
C168 C 0.6496(3) 0.4289(4) -0.0238(3) 0.065(3) Uani 1 1 d . U . . .
C169 C 0.6462(4) 0.4377(5) -0.0659(3) 0.088(4) Uani 1 1 d . U . . .
H16D H 0.618189 0.438999 -0.072968 0.132 Uiso 1 1 calc R U . . .
H16E H 0.659177 0.410333 -0.079160 0.132 Uiso 1 1 calc R U . . .
H16F H 0.658935 0.469391 -0.072345 0.132 Uiso 1 1 calc R U . . .
C170 C 0.6275(3) 0.5107(4) -0.0092(3) 0.067(3) Uani 1 1 d . U . . .
H17F H 0.630213 0.515041 -0.036352 0.080 Uiso 1 1 calc R U . . .
H17G H 0.645106 0.535253 0.002969 0.080 Uiso 1 1 calc R U . . .
C171 C 0.5842(3) 0.5217(4) 0.0020(3) 0.070(2) Uani 1 1 d D U . . .
C172 C 0.5725(4) 0.5703(5) -0.0097(4) 0.086(4) Uani 1 1 d . U . . .
H17H H 0.590153 0.595242 0.001400 0.129 Uiso 1 1 calc R U . . .
H17I H 0.545294 0.576686 -0.001831 0.129 Uiso 1 1 calc R U . . .
H17J H 0.574175 0.572444 -0.036781 0.129 Uiso 1 1 calc R U . . .
C173 C 0.5587(4) 0.4853(6) -0.0197(5) 0.121(5) Uani 1 1 d . U . . .
H17K H 0.569488 0.481402 -0.044715 0.181 Uiso 1 1 calc R U . . .
H17L H 0.531658 0.498189 -0.021212 0.181 Uiso 1 1 calc R U . . .
H17M H 0.558630 0.452883 -0.007110 0.181 Uiso 1 1 calc R U . . .
C1B C 0.5881(7) 0.5378(9) 0.0446(6) 0.069(4) Uani 0.505(11) 1 d . U P B 1
H1BA H 0.607354 0.565625 0.046056 0.082 Uiso 0.505(11) 1 calc R U P B 1
H1BB H 0.562222 0.551147 0.052651 0.082 Uiso 0.505(11) 1 calc R U P B 1
C175 C 0.6145(7) 0.5300(9) 0.1056(6) 0.082(4) Uani 0.505(11) 1 d D U P B 1
H17N H 0.615134 0.507484 0.126971 0.124 Uiso 0.505(11) 1 calc R U P B 1
H17O H 0.596459 0.557778 0.110581 0.124 Uiso 0.505(11) 1 calc R U P B 1
H17P H 0.641152 0.543033 0.100997 0.124 Uiso 0.505(11) 1 calc R U P B 1
C176 C 0.5620(7) 0.4660(9) 0.0836(7) 0.072(4) Uani 0.505(11) 1 d . U P B 1
H17Q H 0.561396 0.435461 0.068572 0.109 Uiso 0.505(11) 1 calc R U P B 1
H17R H 0.537411 0.484663 0.079888 0.109 Uiso 0.505(11) 1 calc R U P B 1
H17S H 0.564753 0.457108 0.109791 0.109 Uiso 0.505(11) 1 calc R U P B 1
C177 C 0.7227(4) 0.5046(4) 0.0694(3) 0.071(3) Uani 1 1 d . U . . .
C178 C 0.7473(4) 0.5497(5) 0.0657(4) 0.106(4) Uani 1 1 d . U . . .
H17T H 0.759616 0.557394 0.089653 0.159 Uiso 1 1 calc R U . . .
H17U H 0.730675 0.577842 0.057979 0.159 Uiso 1 1 calc R U . . .
H17V H 0.767888 0.543949 0.047157 0.159 Uiso 1 1 calc R U . . .
C179 C 0.7010(3) 0.2905(4) 0.1136(3) 0.064(3) Uani 1 1 d . U . . .
C180 C 0.6782(3) 0.2457(4) 0.1039(3) 0.077(3) Uani 1 1 d . U . . .
H18A H 0.652859 0.255599 0.092968 0.116 Uiso 1 1 calc R U . . .
H18B H 0.673440 0.225853 0.126274 0.116 Uiso 1 1 calc R U . . .
H18C H 0.693152 0.225720 0.085986 0.116 Uiso 1 1 calc R U . . .
C181 C 0.7947(3) 0.3635(4) 0.0592(3) 0.056(2) Uani 1 1 d . U . . .
C182 C 0.7910(3) 0.4045(4) 0.0302(3) 0.070(3) Uani 1 1 d . U . . .
H18D H 0.776727 0.391679 0.008589 0.105 Uiso 1 1 calc R U . . .
H18E H 0.817460 0.415503 0.022685 0.105 Uiso 1 1 calc R U . . .
H18F H 0.776497 0.432883 0.040710 0.105 Uiso 1 1 calc R U . . .
C183 C 0.7162(3) 0.3965(4) 0.1795(3) 0.058(3) Uani 1 1 d . U . . .
C184 C 0.7360(3) 0.4134(4) 0.2144(3) 0.070(3) Uani 1 1 d . U . . .
H18G H 0.738820 0.385072 0.231378 0.105 Uiso 1 1 calc R U . . .
H18H H 0.719991 0.439466 0.226204 0.105 Uiso 1 1 calc R U . . .
H18I H 0.762206 0.426887 0.208523 0.105 Uiso 1 1 calc R U . . .
C35 C 1.0245(7) 0.5048(7) 0.1675(5) 0.082(4) Uani 0.64(2) 1 d D U P C 1
H35A H 1.052598 0.496872 0.164134 0.123 Uiso 0.64(2) 1 calc DR U P C 1
H35B H 1.014911 0.523448 0.145903 0.123 Uiso 0.64(2) 1 calc R U P C 1
H35C H 1.009416 0.473752 0.169988 0.123 Uiso 0.64(2) 1 calc R U P C 1
C35A C 1.0484(10) 0.5072(13) 0.1760(9) 0.082(4) Uani 0.36(2) 1 d D U P C 2
H35D H 1.068041 0.530845 0.166477 0.123 Uiso 0.36(2) 1 calc R U P C 2
H35E H 1.034284 0.491812 0.155151 0.123 Uiso 0.36(2) 1 calc R U P C 2
H35F H 1.061667 0.481259 0.190497 0.123 Uiso 0.36(2) 1 calc R U P 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
Br1 C4 1.963(12) . ?
Br1A C4 1.999(13) . ?
Br2 C27 1.900(14) . ?
Br2A C27 1.954(14) . ?
Br3 C50 1.874(13) . ?
Br4 C73 1.883(16) . ?
Br5 C96 1.896(11) . ?
Br6 C119 1.932(14) . ?
Br7 C142 1.918(11) . ?
Br8 C165 1.922(12) . ?
Ni1 Ni2 3.0148(17) . ?
Ni1 O1 2.041(6) . ?
Ni1 O2 2.081(7) . ?
Ni1 O6 2.023(6) . ?
Ni1 O79 2.098(7) . ?
Ni1 N1 2.047(8) . ?
Ni1 N2 2.191(8) . ?
Ni2 Ni3 3.1182(17) . ?
Ni2 O1 2.067(6) . ?
Ni2 O3 2.033(7) . ?
Ni2 O4 2.073(6) . ?
Ni2 O6 2.044(6) . ?
Ni2 O7 2.083(6) . ?
Ni2 O8 2.107(6) . ?
Ni3 O5 2.026(7) . ?
Ni3 O7 2.017(6) . ?
Ni3 O8 2.126(6) . ?
Ni3 O14 2.115(6) . ?
Ni3 O16 2.018(6) . ?
Ni3 O20 2.021(6) . ?
Ni4 Ni5 2.9992(18) . ?
Ni4 O9 2.101(7) . ?
Ni4 O11 2.044(7) . ?
Ni4 O12 2.055(7) . ?
Ni4 O16 2.029(6) . ?
Ni4 N3 2.041(9) . ?
Ni4 N4 2.197(8) . ?
Ni5 O11 2.066(6) . ?
Ni5 O13 2.023(7) . ?
Ni5 O14 2.069(7) . ?
Ni5 O16 2.049(6) . ?
Ni5 O17 2.095(7) . ?
Ni5 O18 2.098(6) . ?
Ni6 O15 2.028(7) . ?
Ni6 O17 2.049(6) . ?
Ni6 O18 2.100(7) . ?
Ni6 O24 2.139(6) . ?
Ni6 O26 1.996(6) . ?
Ni6 O30 2.041(6) . ?
Ni7 O19 2.058(8) . ?
Ni7 O21 2.028(7) . ?
Ni7 O22 2.102(8) . ?
Ni7 O26 2.043(6) . ?
Ni7 N5 2.060(8) . ?
Ni7 N6 2.170(9) . ?
Ni8 O21 2.040(6) . ?
Ni8 O23 1.995(8) . ?
Ni8 O24 2.056(7) . ?
Ni8 O26 2.042(6) . ?
Ni8 O27 2.085(7) . ?
Ni8 O28 2.100(6) . ?
Ni9 O25 2.035(7) . ?
Ni9 O27 2.044(6) . ?
Ni9 O28 2.108(6) . ?
Ni9 O34 2.166(7) . ?
Ni9 O36 2.010(6) . ?
Ni9 O40 2.022(6) . ?
Ni10 O29 2.084(8) . ?
Ni10 O31 2.032(8) . ?
Ni10 O32 2.058(8) . ?
Ni10 O36 2.010(6) . ?
Ni10 N7 2.056(12) . ?
Ni10 N8 2.159(12) . ?
Ni11 O31 2.042(7) . ?
Ni11 O33 2.000(7) . ?
Ni11 O34 2.073(7) . ?
Ni11 O36 2.056(6) . ?
Ni11 O37 2.091(7) . ?
Ni11 O38 2.108(6) . ?
Ni12 O35 2.022(7) . ?
Ni12 O37 2.036(6) . ?
Ni12 O38 2.117(7) . ?
Ni12 O44 2.120(6) . ?
Ni12 O46 2.029(6) . ?
Ni12 O50 2.053(7) . ?
Ni13 O39 2.093(7) . ?
Ni13 O41 2.032(6) . ?
Ni13 O42 2.072(7) . ?
Ni13 O46 2.018(6) . ?
Ni13 N9 2.046(8) . ?
Ni13 N10 2.175(9) . ?
Ni14 O41 2.053(6) . ?
Ni14 O43 2.016(7) . ?
Ni14 O44 2.100(7) . ?
Ni14 O46 2.033(6) . ?
Ni14 O47 2.085(6) . ?
Ni14 O48 2.118(6) . ?
Ni15 O45 2.034(7) . ?
Ni15 O47 2.052(6) . ?
Ni15 O48 2.105(6) . ?
Ni15 O54 2.122(7) . ?
Ni15 O56 1.986(6) . ?
Ni15 O60 2.022(6) . ?
Ni16 Ni17 2.9958(18) . ?
Ni16 O49 2.109(7) . ?
Ni16 O51 2.063(7) . ?
Ni16 O52 2.052(7) . ?
Ni16 O56 2.053(6) . ?
Ni16 N11 2.049(9) . ?
Ni16 N12 2.160(10) . ?
Ni17 O51 2.056(6) . ?
Ni17 O53 2.015(7) . ?
Ni17 O54 2.084(6) . ?
Ni17 O56 2.019(6) . ?
Ni17 O57 2.088(6) . ?
Ni17 O58 2.087(6) . ?
Ni18 O55 2.050(6) . ?
Ni18 O57 2.057(6) . ?
Ni18 O58 2.117(6) . ?
Ni18 O64 2.111(6) . ?
Ni18 O66 1.994(6) . ?
Ni18 O69 2.054(6) . ?
Ni19 O59 2.045(7) . ?
Ni19 O61 2.089(7) . ?
Ni19 O62 2.059(7) . ?
Ni19 O66 2.025(6) . ?
Ni19 N13 2.053(8) . ?
Ni19 N14 2.183(8) . ?
Ni20 O61 2.080(6) . ?
Ni20 O63 2.011(7) . ?
Ni20 O64 2.087(7) . ?
Ni20 O66 2.052(6) . ?
Ni20 O67 2.116(6) . ?
Ni20 O68 2.080(7) . ?
Ni21 O65 2.042(7) . ?
Ni21 O67 2.138(6) . ?
Ni21 O68 2.051(6) . ?
Ni21 O74 2.126(6) . ?
Ni21 O76 2.023(6) . ?
Ni21 O80 2.043(7) . ?
Ni22 O70 2.076(7) . ?
Ni22 O71 2.042(7) . ?
Ni22 O72 2.054(7) . ?
Ni22 O76 2.041(6) . ?
Ni22 N15 2.046(8) . ?
Ni22 N16 2.181(9) . ?
Ni23 O71 2.062(6) . ?
Ni23 O73 2.018(7) . ?
Ni23 O74 2.070(7) . ?
Ni23 O76 2.041(6) . ?
Ni23 O77 2.093(6) . ?
Ni23 O78 2.087(6) . ?
Ni24 O4 2.143(6) . ?
Ni24 O6 2.017(6) . ?
Ni24 O10 2.021(7) . ?
Ni24 O75 2.044(6) . ?
Ni24 O77 2.054(6) . ?
Ni24 O78 2.123(6) . ?
O1 C1 1.302(11) . ?
O2 C16 1.245(11) . ?
O3 C16 1.247(11) . ?
O4 C18 1.279(12) . ?
O5 C18 1.269(12) . ?
O7 C20 1.287(11) . ?
O8 C22 1.294(11) . ?
O9 C20 1.277(11) . ?
O10 C22 1.241(11) . ?
O11 C24 1.297(12) . ?
O12 C39 1.278(12) . ?
O13 C39 1.221(12) . ?
O14 C41 1.292(12) . ?
O15 C41 1.252(11) . ?
O17 C43 1.311(12) . ?
O18 C45 1.330(11) . ?
O19 C43 1.241(13) . ?
O20 C45 1.210(11) . ?
O21 C47 1.314(12) . ?
O22 C62 1.247(13) . ?
O23 C62 1.233(13) . ?
O24 C64 1.284(12) . ?
O25 C64 1.266(11) . ?
O27 C66 1.280(12) . ?
O28 C68 1.248(12) . ?
O29 C66 1.253(12) . ?
O30 C68 1.282(12) . ?
O31 C70 1.324(14) . ?
O32 C85 1.261(13) . ?
O33 C85 1.230(14) . ?
O34 C87 1.255(12) . ?
O35 C87 1.262(12) . ?
O37 C89 1.289(11) . ?
O38 C91 1.255(11) . ?
O39 C89 1.233(12) . ?
O40 C91 1.298(11) . ?
O41 C93 1.311(11) . ?
O42 C108 1.252(12) . ?
O43 C108 1.324(13) . ?
O44 C110 1.265(11) . ?
O45 C110 1.267(11) . ?
O47 C112 1.293(12) . ?
O48 C114 1.277(11) . ?
O49 C112 1.218(12) . ?
O50 C114 1.246(11) . ?
O51 C116 1.275(12) . ?
O52 C131 1.246(13) . ?
O53 C131 1.264(13) . ?
O54 C133 1.282(12) . ?
O55 C133 1.229(11) . ?
O57 C135 1.286(11) . ?
O58 C137 1.302(11) . ?
O59 C135 1.215(12) . ?
O60 C137 1.241(11) . ?
O61 C139 1.300(12) . ?
O62 C154 1.257(12) . ?
O63 C154 1.297(13) . ?
O64 C156 1.289(12) . ?
O65 C156 1.241(11) . ?
O67 C160 1.279(11) . ?
O68 C158 1.294(12) . ?
O69 C160 1.227(11) . ?
O70 C158 1.227(12) . ?
O71 C162 1.332(12) . ?
O72 C177 1.263(12) . ?
O73 C177 1.279(13) . ?
O74 C179 1.255(12) . ?
O75 C179 1.293(12) . ?
O77 C181 1.263(11) . ?
O78 C183 1.324(11) . ?
O79 C181 1.226(12) . ?
O80 C183 1.243(11) . ?
N1 C7 1.283(12) . ?
N1 C9 1.455(12) . ?
N2 C13 1.499(13) . ?
N2 C14 1.484(14) . ?
N2 C15 1.435(14) . ?
N3 C30 1.276(14) . ?
N3 C32 1.417(13) . ?
N4 C36 1.467(17) . ?
N4 C36A 1.48(2) . ?
N4 C37 1.531(18) . ?
N4 C37A 1.51(2) . ?
N4 C38 1.461(16) . ?
N4 C38A 1.457(19) . ?
N5 C53 1.261(14) . ?
N5 C55 1.454(13) . ?
N6 C59 1.444(14) . ?
N6 C60 1.494(17) . ?
N6 C61 1.485(15) . ?
N7 C76 1.274(18) . ?
N7 C78 1.464(18) . ?
N8 C82 1.45(2) . ?
N8 C83 1.64(2) . ?
N8 C84 1.435(17) . ?
N9 C99 1.280(12) . ?
N9 C101 1.447(13) . ?
N10 C105 1.475(14) . ?
N10 C106 1.483(14) . ?
N10 C107 1.524(14) . ?
N11 C122 1.275(15) . ?
N11 C124 1.491(15) . ?
N12 C128 1.478(9) . ?
N12 C1E 1.509(14) . ?
N12 C129 1.532(12) . ?
N12 C130 1.469(9) . ?
N13 C145 1.244(14) . ?
N13 C147 1.464(14) . ?
N14 C151 1.505(12) . ?
N14 C152 1.463(13) . ?
N14 C153 1.468(13) . ?
N15 C168 1.269(13) . ?
N15 C170 1.446(13) . ?
N16 C1A 1.40(2) . ?
N16 C1AA 1.48(3) . ?
N16 C174 1.519(12) . ?
N16 C1B 1.43(2) . ?
N16 C175 1.556(16) . ?
N16 C176 1.65(3) . ?
C1 C2 1.425(14) . ?
C1 C6 1.400(14) . ?
C174 C171 1.508(15) . ?
C2 C3 1.348(15) . ?
C3 C4 1.379(16) . ?
C4 C5 1.323(16) . ?
C5 C6 1.408(15) . ?
C6 C7 1.488(14) . ?
C7 C8 1.516(14) . ?
C9 C10 1.564(15) . ?
C10 C11 1.510(15) . ?
C10 C12 1.533(17) . ?
C10 C13 1.601(16) . ?
C16 C17 1.473(15) . ?
C18 C19 1.504(14) . ?
C20 C21 1.478(14) . ?
C22 C23 1.430(14) . ?
C24 C25 1.392(15) . ?
C24 C29 1.456(15) . ?
C25 C26 1.373(15) . ?
C26 C27 1.381(17) . ?
C27 C28 1.331(18) . ?
C28 C29 1.456(17) . ?
C29 C30 1.513(17) . ?
C30 C31 1.546(16) . ?
C32 C33 1.580(16) . ?
C33 C34 1.554(16) . ?
C33 C36 1.648(19) . ?
C33 C36A 1.59(2) . ?
C33 C35 1.419(18) . ?
C33 C35A 1.48(2) . ?
C39 C40 1.478(15) . ?
C41 C42 1.513(14) . ?
C43 C44 1.550(15) . ?
C45 C46 1.552(14) . ?
C47 C48 1.407(16) . ?
C47 C52 1.433(15) . ?
C48 C49 1.413(16) . ?
C49 C50 1.424(16) . ?
C50 C51 1.376(17) . ?
C51 C52 1.410(16) . ?
C52 C53 1.511(16) . ?
C53 C54 1.517(15) . ?
C55 C56 1.502(16) . ?
C56 C57 1.491(17) . ?
C56 C58 1.541(18) . ?
C56 C59 1.545(17) . ?
C62 C63 1.570(16) . ?
C64 C65 1.512(14) . ?
C66 C67 1.495(15) . ?
C68 C69 1.505(14) . ?
C70 C71 1.342(17) . ?
C70 C75 1.489(17) . ?
C71 C72 1.428(18) . ?
C72 C73 1.401(19) . ?
C73 C74 1.291(19) . ?
C74 C75 1.491(19) . ?
C75 C76 1.40(2) . ?
C76 C77 1.613(19) . ?
C78 C79 1.67(2) . ?
C79 C80 1.63(2) . ?
C79 C81 1.52(3) . ?
C79 C82 1.72(3) . ?
C85 C86 1.535(16) . ?
C87 C88 1.533(14) . ?
C89 C90 1.556(15) . ?
C91 C92 1.508(13) . ?
C93 C94 1.425(14) . ?
C93 C98 1.416(13) . ?
C94 C95 1.387(14) . ?
C95 C96 1.369(14) . ?
C96 C97 1.260(13) . ?
C97 C98 1.440(14) . ?
C98 C99 1.467(14) . ?
C99 C100 1.571(13) . ?
C101 C102 1.566(16) . ?
C102 C103 1.557(18) . ?
C102 C104 1.503(18) . ?
C102 C105 1.598(17) . ?
C108 C109 1.514(15) . ?
C110 C111 1.482(13) . ?
C112 C113 1.515(15) . ?
C114 C115 1.469(14) . ?
C116 C117 1.434(15) . ?
C116 C121 1.437(15) . ?
C117 C118 1.368(16) . ?
C118 C119 1.327(16) . ?
C119 C120 1.325(18) . ?
C120 C121 1.436(17) . ?
C121 C122 1.437(17) . ?
C122 C123 1.531(18) . ?
C124 C125 1.543(18) . ?
C125 C126 1.516(19) . ?
C125 C127 1.45(3) . ?
C125 C1D 1.521(10) . ?
C125 C128 1.654(15) . ?
C125 C1E 1.51(4) . ?
C131 C132 1.515(15) . ?
C133 C134 1.550(14) . ?
C135 C136 1.539(14) . ?
C137 C138 1.480(14) . ?
C139 C140 1.419(15) . ?
C139 C144 1.440(14) . ?
C140 C141 1.368(15) . ?
C141 C142 1.333(15) . ?
C142 C143 1.407(15) . ?
C143 C144 1.332(15) . ?
C144 C145 1.488(16) . ?
C145 C146 1.555(15) . ?
C147 C148 1.522(16) . ?
C148 C149 1.572(17) . ?
C148 C150 1.512(16) . ?
C148 C151 1.503(15) . ?
C154 C155 1.492(15) . ?
C156 C157 1.535(14) . ?
C158 C159 1.506(14) . ?
C160 C161 1.520(13) . ?
C162 C163 1.402(15) . ?
C162 C167 1.392(14) . ?
C163 C164 1.366(15) . ?
C164 C165 1.416(16) . ?
C165 C166 1.350(16) . ?
C166 C167 1.380(15) . ?
C167 C168 1.504(16) . ?
C168 C169 1.543(15) . ?
C170 C171 1.548(14) . ?
C171 C172 1.423(15) . ?
C171 C173 1.517(17) . ?
C171 C1B 1.60(2) . ?
C177 C178 1.472(16) . ?
C179 C180 1.467(15) . ?
C181 C182 1.524(14) . ?
C183 C184 1.496(13) . ?

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 Ni1 Ni2 43.13(17) . . ?
O1 Ni1 O2 89.2(3) . . ?
O1 Ni1 O79 89.3(3) . . ?
O1 Ni1 N1 85.3(3) . . ?
O1 Ni1 N2 176.5(3) . . ?
O2 Ni1 Ni2 78.80(19) . . ?
O2 Ni1 O79 178.4(3) . . ?
O2 Ni1 N2 88.2(3) . . ?
O6 Ni1 Ni2 42.44(16) . . ?
O6 Ni1 O1 83.3(2) . . ?
O6 Ni1 O2 90.2(3) . . ?
O6 Ni1 O79 90.2(2) . . ?
O6 Ni1 N1 168.6(3) . . ?
O6 Ni1 N2 94.4(3) . . ?
O79 Ni1 Ni2 100.46(18) . . ?
O79 Ni1 N2 93.4(3) . . ?
N1 Ni1 Ni2 126.8(2) . . ?
N1 Ni1 O2 90.6(3) . . ?
N1 Ni1 O79 88.7(3) . . ?
N1 Ni1 N2 96.9(3) . . ?
N2 Ni1 Ni2 133.9(2) . . ?
Ni1 Ni2 Ni3 172.02(6) . . ?
O1 Ni2 Ni1 42.44(17) . . ?
O1 Ni2 Ni3 136.97(18) . . ?
O1 Ni2 O4 91.5(2) . . ?
O1 Ni2 O7 102.5(2) . . ?
O1 Ni2 O8 177.2(3) . . ?
O3 Ni2 Ni1 79.15(18) . . ?
O3 Ni2 Ni3 108.65(18) . . ?
O3 Ni2 O1 89.8(3) . . ?
O3 Ni2 O4 171.2(3) . . ?
O3 Ni2 O6 89.8(2) . . ?
O3 Ni2 O7 94.2(2) . . ?
O3 Ni2 O8 92.8(3) . . ?
O4 Ni2 Ni1 95.98(18) . . ?
O4 Ni2 Ni3 76.06(18) . . ?
O4 Ni2 O7 94.0(2) . . ?
O4 Ni2 O8 85.8(2) . . ?
O6 Ni2 Ni1 41.88(16) . . ?
O6 Ni2 Ni3 134.41(17) . . ?
O6 Ni2 O1 82.1(2) . . ?
O6 Ni2 O4 81.8(2) . . ?
O6 Ni2 O7 173.9(2) . . ?
O6 Ni2 O8 96.9(2) . . ?
O7 Ni2 Ni1 143.57(17) . . ?
O7 Ni2 Ni3 39.72(16) . . ?
O7 Ni2 O8 78.3(2) . . ?
O8 Ni2 Ni1 137.24(18) . . ?
O8 Ni2 Ni3 42.79(18) . . ?
O5 Ni3 Ni2 77.60(19) . . ?
O5 Ni3 O8 94.7(3) . . ?
O5 Ni3 O14 172.5(3) . . ?
O7 Ni3 Ni2 41.28(17) . . ?
O7 Ni3 O5 88.4(3) . . ?
O7 Ni3 O8 79.3(2) . . ?
O7 Ni3 O14 93.7(2) . . ?
O7 Ni3 O16 100.4(3) . . ?
O7 Ni3 O20 168.9(2) . . ?
O8 Ni3 Ni2 42.31(17) . . ?
O14 Ni3 Ni2 108.62(18) . . ?
O14 Ni3 O8 92.8(2) . . ?
O16 Ni3 Ni2 139.52(18) . . ?
O16 Ni3 O5 91.6(3) . . ?
O16 Ni3 O8 173.7(3) . . ?
O16 Ni3 O14 80.9(3) . . ?
O16 Ni3 O20 89.5(3) . . ?
O20 Ni3 Ni2 127.78(18) . . ?
O20 Ni3 O5 86.5(3) . . ?
O20 Ni3 O8 91.3(3) . . ?
O20 Ni3 O14 92.7(2) . . ?
O9 Ni4 Ni5 100.53(19) . . ?
O9 Ni4 N4 92.6(3) . . ?
O11 Ni4 Ni5 43.42(18) . . ?
O11 Ni4 O9 89.4(3) . . ?
O11 Ni4 O12 87.9(3) . . ?
O11 Ni4 N4 178.0(3) . . ?
O12 Ni4 Ni5 79.0(2) . . ?
O12 Ni4 O9 176.5(3) . . ?
O12 Ni4 N4 90.1(3) . . ?
O16 Ni4 Ni5 42.92(17) . . ?
O16 Ni4 O9 89.4(3) . . ?
O16 Ni4 O11 83.9(3) . . ?
O16 Ni4 O12 92.5(3) . . ?
O16 Ni4 N3 169.5(3) . . ?
O16 Ni4 N4 96.2(3) . . ?
N3 Ni4 Ni5 127.8(2) . . ?
N3 Ni4 O9 88.0(3) . . ?
N3 Ni4 O11 85.9(3) . . ?
N3 Ni4 O12 89.6(3) . . ?
N3 Ni4 N4 94.1(3) . . ?
N4 Ni4 Ni5 136.0(2) . . ?
O11 Ni5 Ni4 42.85(19) . . ?
O11 Ni5 O14 92.8(3) . . ?
O11 Ni5 O17 101.0(2) . . ?
O11 Ni5 O18 178.8(3) . . ?
O13 Ni5 Ni4 78.4(2) . . ?
O13 Ni5 O11 88.6(3) . . ?
O13 Ni5 O14 171.6(3) . . ?
O13 Ni5 O16 90.6(3) . . ?
O13 Ni5 O17 92.5(3) . . ?
O13 Ni5 O18 91.7(3) . . ?
O14 Ni5 Ni4 97.01(19) . . ?
O14 Ni5 O17 95.4(3) . . ?
O14 Ni5 O18 86.7(3) . . ?
O16 Ni5 Ni4 42.41(17) . . ?
O16 Ni5 O11 82.9(3) . . ?
O16 Ni5 O14 81.3(2) . . ?
O16 Ni5 O17 175.1(2) . . ?
O16 Ni5 O18 96.0(2) . . ?
O17 Ni5 Ni4 142.15(17) . . ?
O17 Ni5 O18 80.1(2) . . ?
O18 Ni5 Ni4 136.17(18) . . ?
O15 Ni6 O17 88.1(3) . . ?
O15 Ni6 O18 94.6(3) . . ?
O15 Ni6 O24 173.9(3) . . ?
O15 Ni6 O30 85.6(3) . . ?
O17 Ni6 O18 81.1(3) . . ?
O17 Ni6 O24 93.4(2) . . ?
O18 Ni6 O24 91.5(3) . . ?
O26 Ni6 O15 93.0(3) . . ?
O26 Ni6 O17 98.2(3) . . ?
O26 Ni6 O18 172.3(3) . . ?
O26 Ni6 O24 80.9(3) . . ?
O26 Ni6 O30 89.3(3) . . ?
O30 Ni6 O17 170.5(3) . . ?
O30 Ni6 O18 92.3(3) . . ?
O30 Ni6 O24 93.6(3) . . ?
O19 Ni7 O22 178.1(3) . . ?
O19 Ni7 N5 92.1(3) . . ?
O19 Ni7 N6 93.1(3) . . ?
O21 Ni7 O19 87.0(3) . . ?
O21 Ni7 O22 91.1(3) . . ?
O21 Ni7 O26 82.9(3) . . ?
O21 Ni7 N5 87.1(3) . . ?
O21 Ni7 N6 177.9(3) . . ?
O22 Ni7 N6 88.8(3) . . ?
O26 Ni7 O19 89.6(3) . . ?
O26 Ni7 O22 90.0(3) . . ?
O26 Ni7 N5 169.7(3) . . ?
O26 Ni7 N6 95.1(3) . . ?
N5 Ni7 O22 87.9(3) . . ?
N5 Ni7 N6 95.0(4) . . ?
O21 Ni8 O24 93.0(3) . . ?
O21 Ni8 O26 82.6(3) . . ?
O21 Ni8 O27 101.9(3) . . ?
O21 Ni8 O28 177.7(3) . . ?
O23 Ni8 O21 88.6(3) . . ?
O23 Ni8 O24 172.4(3) . . ?
O23 Ni8 O26 90.9(3) . . ?
O23 Ni8 O27 94.3(3) . . ?
O23 Ni8 O28 89.9(3) . . ?
O24 Ni8 O27 92.7(3) . . ?
O24 Ni8 O28 88.2(2) . . ?
O26 Ni8 O24 81.9(3) . . ?
O26 Ni8 O27 173.2(3) . . ?
O26 Ni8 O28 95.6(2) . . ?
O27 Ni8 O28 80.0(2) . . ?
O25 Ni9 O27 87.9(3) . . ?
O25 Ni9 O28 94.2(3) . . ?
O25 Ni9 O34 172.8(3) . . ?
O27 Ni9 O28 80.7(3) . . ?
O27 Ni9 O34 90.6(3) . . ?
O28 Ni9 O34 92.5(3) . . ?
O36 Ni9 O25 91.6(3) . . ?
O36 Ni9 O27 98.7(3) . . ?
O36 Ni9 O28 174.1(3) . . ?
O36 Ni9 O34 81.7(3) . . ?
O36 Ni9 O40 88.0(2) . . ?
O40 Ni9 O25 87.4(3) . . ?
O40 Ni9 O27 171.9(3) . . ?
O40 Ni9 O28 93.1(2) . . ?
O40 Ni9 O34 94.9(2) . . ?
O29 Ni10 N8 91.9(4) . . ?
O31 Ni10 O29 89.2(3) . . ?
O31 Ni10 O32 91.6(3) . . ?
O31 Ni10 N7 86.2(4) . . ?
O31 Ni10 N8 178.9(4) . . ?
O32 Ni10 O29 177.8(3) . . ?
O32 Ni10 N8 87.3(4) . . ?
O36 Ni10 O29 89.8(3) . . ?
O36 Ni10 O31 82.9(3) . . ?
O36 Ni10 O32 88.2(3) . . ?
O36 Ni10 N7 169.1(4) . . ?
O36 Ni10 N8 97.0(4) . . ?
N7 Ni10 O29 89.1(4) . . ?
N7 Ni10 O32 93.0(4) . . ?
N7 Ni10 N8 93.9(5) . . ?
O31 Ni11 O34 93.5(3) . . ?
O31 Ni11 O36 81.5(3) . . ?
O31 Ni11 O37 103.9(3) . . ?
O31 Ni11 O38 177.1(3) . . ?
O33 Ni11 O31 89.2(3) . . ?
O33 Ni11 O34 171.9(3) . . ?
O33 Ni11 O36 90.0(3) . . ?
O33 Ni11 O37 94.1(3) . . ?
O33 Ni11 O38 90.2(3) . . ?
O34 Ni11 O37 92.7(3) . . ?
O34 Ni11 O38 86.7(2) . . ?
O36 Ni11 O34 82.9(3) . . ?
O36 Ni11 O37 173.3(3) . . ?
O36 Ni11 O38 95.7(2) . . ?
O37 Ni11 O38 79.0(2) . . ?
O35 Ni12 O37 89.0(3) . . ?
O35 Ni12 O38 94.3(3) . . ?
O35 Ni12 O44 172.0(3) . . ?
O35 Ni12 O46 91.1(3) . . ?
O35 Ni12 O50 85.5(3) . . ?
O37 Ni12 O38 80.0(3) . . ?
O37 Ni12 O44 92.7(2) . . ?
O37 Ni12 O50 168.8(3) . . ?
O38 Ni12 O44 93.6(2) . . ?
O46 Ni12 O37 101.1(3) . . ?
O46 Ni12 O38 174.5(2) . . ?
O46 Ni12 O44 80.9(3) . . ?
O46 Ni12 O50 88.8(3) . . ?
O50 Ni12 O38 90.7(3) . . ?
O50 Ni12 O44 94.1(2) . . ?
O39 Ni13 N10 93.1(3) . . ?
O41 Ni13 O39 89.1(3) . . ?
O41 Ni13 O42 88.9(3) . . ?
O41 Ni13 N9 85.7(3) . . ?
O41 Ni13 N10 177.8(3) . . ?
O42 Ni13 O39 178.0(3) . . ?
O42 Ni13 N10 88.9(3) . . ?
O46 Ni13 O39 90.6(3) . . ?
O46 Ni13 O41 83.1(2) . . ?
O46 Ni13 O42 89.2(3) . . ?
O46 Ni13 N9 168.7(3) . . ?
O46 Ni13 N10 96.5(3) . . ?
N9 Ni13 O39 89.7(3) . . ?
N9 Ni13 O42 90.1(3) . . ?
N9 Ni13 N10 94.7(3) . . ?
O41 Ni14 O44 92.4(3) . . ?
O41 Ni14 O47 102.7(2) . . ?
O41 Ni14 O48 177.6(3) . . ?
O43 Ni14 O41 89.6(3) . . ?
O43 Ni14 O44 170.8(3) . . ?
O43 Ni14 O46 90.1(3) . . ?
O43 Ni14 O47 94.3(3) . . ?
O43 Ni14 O48 92.4(3) . . ?
O44 Ni14 O48 85.4(3) . . ?
O46 Ni14 O41 82.2(2) . . ?
O46 Ni14 O44 81.3(2) . . ?
O46 Ni14 O47 173.4(2) . . ?
O46 Ni14 O48 96.5(2) . . ?
O47 Ni14 O44 94.0(2) . . ?
O47 Ni14 O48 78.5(2) . . ?
O45 Ni15 O47 89.2(3) . . ?
O45 Ni15 O48 96.4(3) . . ?
O45 Ni15 O54 171.1(3) . . ?
O47 Ni15 O48 79.6(2) . . ?
O47 Ni15 O54 94.1(2) . . ?
O48 Ni15 O54 92.4(2) . . ?
O56 Ni15 O45 90.3(2) . . ?
O56 Ni15 O47 100.2(3) . . ?
O56 Ni15 O48 173.4(3) . . ?
O56 Ni15 O54 81.0(2) . . ?
O56 Ni15 O60 89.9(3) . . ?
O60 Ni15 O45 86.4(3) . . ?
O60 Ni15 O47 169.0(2) . . ?
O60 Ni15 O48 90.9(3) . . ?
O60 Ni15 O54 91.8(3) . . ?
O49 Ni16 Ni17 101.58(18) . . ?
O49 Ni16 N12 92.8(3) . . ?
O51 Ni16 Ni17 43.25(17) . . ?
O51 Ni16 O49 89.0(3) . . ?
O51 Ni16 N12 178.1(3) . . ?
O52 Ni16 Ni17 79.1(2) . . ?
O52 Ni16 O49 178.3(3) . . ?
O52 Ni16 O51 90.5(3) . . ?
O52 Ni16 O56 92.1(3) . . ?
O52 Ni16 N12 87.7(3) . . ?
O56 Ni16 Ni17 42.18(16) . . ?
O56 Ni16 O49 89.4(2) . . ?
O56 Ni16 O51 82.3(2) . . ?
O56 Ni16 N12 97.3(3) . . ?
N11 Ni16 Ni17 125.6(3) . . ?
N11 Ni16 O49 90.2(3) . . ?
N11 Ni16 O51 84.9(3) . . ?
N11 Ni16 O52 88.1(3) . . ?
N11 Ni16 O56 167.2(3) . . ?
N11 Ni16 N12 95.5(4) . . ?
N12 Ni16 Ni17 135.8(3) . . ?
O51 Ni17 Ni16 43.42(19) . . ?
O51 Ni17 O54 92.0(3) . . ?
O51 Ni17 O57 100.0(2) . . ?
O51 Ni17 O58 176.4(3) . . ?
O53 Ni17 Ni16 79.9(2) . . ?
O53 Ni17 O51 90.8(3) . . ?
O53 Ni17 O54 173.5(3) . . ?
O53 Ni17 O56 93.3(3) . . ?
O53 Ni17 O57 89.8(3) . . ?
O53 Ni17 O58 92.7(3) . . ?
O54 Ni17 Ni16 98.19(19) . . ?
O54 Ni17 O57 95.5(3) . . ?
O54 Ni17 O58 84.4(2) . . ?
O56 Ni17 Ni16 43.06(18) . . ?
O56 Ni17 O51 83.3(3) . . ?
O56 Ni17 O54 81.2(3) . . ?
O56 Ni17 O57 175.4(2) . . ?
O56 Ni17 O58 95.7(2) . . ?
O57 Ni17 Ni16 141.06(17) . . ?
O58 Ni17 Ni16 136.60(18) . . ?
O58 Ni17 O57 80.8(2) . . ?
O55 Ni18 O57 88.2(2) . . ?
O55 Ni18 O58 94.5(2) . . ?
O55 Ni18 O64 174.2(3) . . ?
O55 Ni18 O69 87.1(3) . . ?
O57 Ni18 O58 80.9(3) . . ?
O57 Ni18 O64 93.6(2) . . ?
O64 Ni18 O58 91.2(2) . . ?
O66 Ni18 O55 92.4(3) . . ?
O66 Ni18 O57 97.4(3) . . ?
O66 Ni18 O58 172.8(3) . . ?
O66 Ni18 O64 81.9(3) . . ?
O66 Ni18 O69 90.1(3) . . ?
O69 Ni18 O57 171.2(2) . . ?
O69 Ni18 O58 92.1(3) . . ?
O69 Ni18 O64 91.8(3) . . ?
O59 Ni19 O61 89.7(3) . . ?
O59 Ni19 O62 178.6(3) . . ?
O59 Ni19 N13 88.0(3) . . ?
O59 Ni19 N14 92.1(3) . . ?
O61 Ni19 N14 178.2(3) . . ?
O62 Ni19 O61 90.2(3) . . ?
O62 Ni19 N14 88.0(3) . . ?
O66 Ni19 O59 90.3(3) . . ?
O66 Ni19 O61 83.6(3) . . ?
O66 Ni19 O62 91.1(2) . . ?
O66 Ni19 N13 168.3(3) . . ?
O66 Ni19 N14 96.6(3) . . ?
N13 Ni19 O61 84.8(3) . . ?
N13 Ni19 O62 90.5(3) . . ?
N13 Ni19 N14 95.0(3) . . ?
O61 Ni20 O64 92.8(3) . . ?
O61 Ni20 O67 177.9(3) . . ?
O63 Ni20 O61 90.3(3) . . ?
O63 Ni20 O64 170.9(3) . . ?
O63 Ni20 O66 90.7(3) . . ?
O63 Ni20 O67 91.7(3) . . ?
O63 Ni20 O68 93.5(3) . . ?
O64 Ni20 O67 85.4(2) . . ?
O66 Ni20 O61 83.1(3) . . ?
O66 Ni20 O64 81.2(3) . . ?
O66 Ni20 O67 97.7(2) . . ?
O66 Ni20 O68 175.0(3) . . ?
O68 Ni20 O61 99.6(3) . . ?
O68 Ni20 O64 94.4(3) . . ?
O68 Ni20 O67 79.4(2) . . ?
O65 Ni21 O67 93.1(2) . . ?
O65 Ni21 O68 89.7(3) . . ?
O65 Ni21 O74 173.7(3) . . ?
O65 Ni21 O80 85.7(3) . . ?
O68 Ni21 O67 79.6(2) . . ?
O68 Ni21 O74 92.6(3) . . ?
O74 Ni21 O67 93.1(2) . . ?
O76 Ni21 O65 92.8(3) . . ?
O76 Ni21 O67 174.0(3) . . ?
O76 Ni21 O68 99.7(3) . . ?
O76 Ni21 O74 81.0(3) . . ?
O76 Ni21 O80 88.5(3) . . ?
O80 Ni21 O67 92.7(3) . . ?
O80 Ni21 O68 170.8(3) . . ?
O80 Ni21 O74 92.8(2) . . ?
O70 Ni22 N16 91.2(3) . . ?
O71 Ni22 O70 89.5(3) . . ?
O71 Ni22 O72 89.5(3) . . ?
O71 Ni22 N15 86.2(3) . . ?
O71 Ni22 N16 179.0(3) . . ?
O72 Ni22 O70 178.0(3) . . ?
O72 Ni22 N16 89.7(3) . . ?
O76 Ni22 O70 90.7(3) . . ?
O76 Ni22 O71 83.4(2) . . ?
O76 Ni22 O72 90.8(3) . . ?
O76 Ni22 N15 169.6(3) . . ?
O76 Ni22 N16 97.2(3) . . ?
N15 Ni22 O70 87.9(3) . . ?
N15 Ni22 O72 90.4(3) . . ?
N15 Ni22 N16 93.1(3) . . ?
O71 Ni23 O74 92.6(3) . . ?
O71 Ni23 O77 101.6(2) . . ?
O71 Ni23 O78 178.7(2) . . ?
O73 Ni23 O71 88.4(3) . . ?
O73 Ni23 O74 173.1(3) . . ?
O73 Ni23 O76 91.4(3) . . ?
O73 Ni23 O77 92.8(3) . . ?
O73 Ni23 O78 92.2(3) . . ?
O74 Ni23 O77 93.7(3) . . ?
O74 Ni23 O78 86.6(2) . . ?
O76 Ni23 O71 83.0(2) . . ?
O76 Ni23 O74 82.0(3) . . ?
O76 Ni23 O77 173.9(2) . . ?
O76 Ni23 O78 95.8(2) . . ?
O78 Ni23 O77 79.6(2) . . ?
O6 Ni24 O4 80.7(2) . . ?
O6 Ni24 O10 89.2(3) . . ?
O6 Ni24 O75 90.1(3) . . ?
O6 Ni24 O77 100.3(3) . . ?
O6 Ni24 O78 174.4(2) . . ?
O10 Ni24 O4 91.8(2) . . ?
O10 Ni24 O75 87.6(3) . . ?
O10 Ni24 O77 169.5(3) . . ?
O10 Ni24 O78 91.4(2) . . ?
O75 Ni24 O4 170.8(3) . . ?
O75 Ni24 O77 87.9(3) . . ?
O75 Ni24 O78 95.5(3) . . ?
O77 Ni24 O4 94.2(2) . . ?
O77 Ni24 O78 79.6(2) . . ?
O78 Ni24 O4 93.7(2) . . ?
Ni1 O1 Ni2 94.4(3) . . ?
C1 O1 Ni1 118.6(6) . . ?
C1 O1 Ni2 132.8(6) . . ?
C16 O2 Ni1 126.6(6) . . ?
C16 O3 Ni2 128.5(6) . . ?
Ni2 O4 Ni24 92.7(3) . . ?
C18 O4 Ni2 128.8(6) . . ?
C18 O4 Ni24 126.1(6) . . ?
C18 O5 Ni3 131.1(7) . . ?
Ni1 O6 Ni2 95.7(2) . . ?
Ni24 O6 Ni1 128.3(3) . . ?
Ni24 O6 Ni2 97.4(2) . . ?
Ni3 O7 Ni2 99.0(3) . . ?
C20 O7 Ni2 132.7(6) . . ?
C20 O7 Ni3 127.9(6) . . ?
Ni2 O8 Ni3 94.9(3) . . ?
C22 O8 Ni2 125.3(6) . . ?
C22 O8 Ni3 123.1(6) . . ?
C20 O9 Ni4 143.9(6) . . ?
C22 O10 Ni24 133.8(6) . . ?
Ni4 O11 Ni5 93.7(3) . . ?
C24 O11 Ni4 120.0(7) . . ?
C24 O11 Ni5 130.6(7) . . ?
C39 O12 Ni4 127.2(7) . . ?
C39 O13 Ni5 130.9(7) . . ?
Ni5 O14 Ni3 93.6(3) . . ?
C41 O14 Ni3 126.9(6) . . ?
C41 O14 Ni5 125.8(6) . . ?
C41 O15 Ni6 130.7(7) . . ?
Ni3 O16 Ni4 129.7(3) . . ?
Ni3 O16 Ni5 97.1(3) . . ?
Ni4 O16 Ni5 94.7(2) . . ?
Ni6 O17 Ni5 96.2(2) . . ?
C43 O17 Ni5 135.2(7) . . ?
C43 O17 Ni6 126.1(6) . . ?
Ni5 O18 Ni6 94.6(3) . . ?
C45 O18 Ni5 122.3(6) . . ?
C45 O18 Ni6 125.7(6) . . ?
C43 O19 Ni7 144.0(7) . . ?
C45 O20 Ni3 131.3(6) . . ?
Ni7 O21 Ni8 95.1(3) . . ?
C47 O21 Ni7 120.2(6) . . ?
C47 O21 Ni8 136.2(7) . . ?
C62 O22 Ni7 122.6(8) . . ?
C62 O23 Ni8 129.9(7) . . ?
Ni8 O24 Ni6 92.5(3) . . ?
C64 O24 Ni6 124.8(6) . . ?
C64 O24 Ni8 127.9(6) . . ?
C64 O25 Ni9 130.7(7) . . ?
Ni6 O26 Ni7 130.5(3) . . ?
Ni6 O26 Ni8 97.3(3) . . ?
Ni8 O26 Ni7 94.6(3) . . ?
Ni9 O27 Ni8 97.1(3) . . ?
C66 O27 Ni8 133.7(6) . . ?
C66 O27 Ni9 128.4(6) . . ?
Ni8 O28 Ni9 94.7(3) . . ?
C68 O28 Ni8 125.2(6) . . ?
C68 O28 Ni9 120.5(6) . . ?
C66 O29 Ni10 143.5(6) . . ?
C68 O30 Ni6 129.0(6) . . ?
Ni10 O31 Ni11 95.5(3) . . ?
C70 O31 Ni10 117.7(7) . . ?
C70 O31 Ni11 129.4(8) . . ?
C85 O32 Ni10 123.8(8) . . ?
C85 O33 Ni11 127.1(7) . . ?
Ni11 O34 Ni9 91.5(3) . . ?
C87 O34 Ni9 124.1(6) . . ?
C87 O34 Ni11 128.4(6) . . ?
C87 O35 Ni12 129.3(7) . . ?
Ni9 O36 Ni10 130.4(3) . . ?
Ni9 O36 Ni11 96.6(3) . . ?
Ni10 O36 Ni11 95.7(3) . . ?
Ni12 O37 Ni11 98.1(3) . . ?
C89 O37 Ni11 134.9(7) . . ?
C89 O37 Ni12 126.2(6) . . ?
Ni11 O38 Ni12 95.1(3) . . ?
C91 O38 Ni11 125.8(6) . . ?
C91 O38 Ni12 123.7(6) . . ?
C89 O39 Ni13 144.7(7) . . ?
C91 O40 Ni9 129.8(6) . . ?
Ni13 O41 Ni14 95.1(2) . . ?
C93 O41 Ni13 117.8(6) . . ?
C93 O41 Ni14 132.2(6) . . ?
C108 O42 Ni13 128.4(7) . . ?
C108 O43 Ni14 127.8(7) . . ?
Ni14 O44 Ni12 92.8(3) . . ?
C110 O44 Ni12 127.8(6) . . ?
C110 O44 Ni14 127.8(6) . . ?
C110 O45 Ni15 128.7(6) . . ?
Ni12 O46 Ni14 97.5(2) . . ?
Ni13 O46 Ni12 127.6(3) . . ?
Ni13 O46 Ni14 96.1(2) . . ?
Ni15 O47 Ni14 97.8(2) . . ?
C112 O47 Ni14 136.6(6) . . ?
C112 O47 Ni15 125.2(6) . . ?
Ni15 O48 Ni14 95.1(2) . . ?
C114 O48 Ni14 124.5(6) . . ?
C114 O48 Ni15 124.7(6) . . ?
C112 O49 Ni16 142.1(7) . . ?
C114 O50 Ni12 129.7(6) . . ?
Ni17 O51 Ni16 93.3(3) . . ?
C116 O51 Ni16 116.3(7) . . ?
C116 O51 Ni17 135.3(7) . . ?
C131 O52 Ni16 126.2(7) . . ?
C131 O53 Ni17 126.6(7) . . ?
Ni17 O54 Ni15 92.7(3) . . ?
C133 O54 Ni15 127.3(6) . . ?
C133 O54 Ni17 126.8(6) . . ?
C133 O55 Ni18 128.3(7) . . ?
Ni15 O56 Ni16 130.1(3) . . ?
Ni15 O56 Ni17 98.9(3) . . ?
Ni17 O56 Ni16 94.8(2) . . ?
Ni18 O57 Ni17 96.3(3) . . ?
C135 O57 Ni17 133.7(6) . . ?
C135 O57 Ni18 129.8(6) . . ?
Ni17 O58 Ni18 94.5(3) . . ?
C137 O58 Ni17 125.4(6) . . ?
C137 O58 Ni18 125.6(6) . . ?
C135 O59 Ni19 144.6(7) . . ?
C137 O60 Ni15 130.9(6) . . ?
Ni20 O61 Ni19 92.9(3) . . ?
C139 O61 Ni19 112.9(6) . . ?
C139 O61 Ni20 130.6(7) . . ?
C154 O62 Ni19 126.0(7) . . ?
C154 O63 Ni20 127.6(6) . . ?
Ni20 O64 Ni18 92.4(3) . . ?
C156 O64 Ni18 127.0(6) . . ?
C156 O64 Ni20 126.6(6) . . ?
C156 O65 Ni21 129.4(7) . . ?
Ni18 O66 Ni19 130.4(3) . . ?
Ni18 O66 Ni20 97.0(3) . . ?
Ni19 O66 Ni20 95.6(2) . . ?
Ni20 O67 Ni21 94.8(2) . . ?
C160 O67 Ni20 124.7(6) . . ?
C160 O67 Ni21 123.5(6) . . ?
Ni21 O68 Ni20 98.5(3) . . ?
C158 O68 Ni20 133.0(7) . . ?
C158 O68 Ni21 127.7(7) . . ?
C160 O69 Ni18 131.9(6) . . ?
C158 O70 Ni22 144.7(7) . . ?
Ni22 O71 Ni23 94.3(3) . . ?
C162 O71 Ni22 116.9(6) . . ?
C162 O71 Ni23 132.2(7) . . ?
C177 O72 Ni22 126.0(7) . . ?
C177 O73 Ni23 127.8(7) . . ?
Ni23 O74 Ni21 93.1(3) . . ?
C179 O74 Ni21 125.2(6) . . ?
C179 O74 Ni23 129.5(6) . . ?
C179 O75 Ni24 129.2(7) . . ?
Ni21 O76 Ni22 128.2(3) . . ?
Ni21 O76 Ni23 97.2(3) . . ?
Ni23 O76 Ni22 95.0(3) . . ?
Ni24 O77 Ni23 97.2(3) . . ?
C181 O77 Ni23 135.2(7) . . ?
C181 O77 Ni24 127.0(6) . . ?
Ni23 O78 Ni24 95.3(2) . . ?
C183 O78 Ni23 125.6(6) . . ?
C183 O78 Ni24 121.2(6) . . ?
C181 O79 Ni1 144.4(7) . . ?
C183 O80 Ni21 131.8(6) . . ?
C7 N1 Ni1 124.9(7) . . ?
C7 N1 C9 119.5(8) . . ?
C9 N1 Ni1 115.5(6) . . ?
C13 N2 Ni1 116.4(6) . . ?
C14 N2 Ni1 110.5(6) . . ?
C14 N2 C13 102.3(9) . . ?
C15 N2 Ni1 112.2(7) . . ?
C15 N2 C13 111.4(9) . . ?
C15 N2 C14 102.7(9) . . ?
C30 N3 Ni4 124.5(8) . . ?
C30 N3 C32 119.4(10) . . ?
C32 N3 Ni4 116.0(7) . . ?
C36 N4 Ni4 119.6(9) . . ?
C36 N4 C37 104.9(11) . . ?
C36A N4 Ni4 103.1(12) . . ?
C36A N4 C37A 113.3(16) . . ?
C37 N4 Ni4 106.0(9) . . ?
C37A N4 Ni4 110.8(13) . . ?
C38 N4 Ni4 114.0(9) . . ?
C38 N4 C36 110.8(12) . . ?
C38 N4 C37 98.8(12) . . ?
C38A N4 Ni4 118.0(11) . . ?
C38A N4 C36A 109.4(17) . . ?
C38A N4 C37A 102.6(17) . . ?
C53 N5 Ni7 126.3(8) . . ?
C53 N5 C55 117.7(9) . . ?
C55 N5 Ni7 115.2(7) . . ?
C59 N6 Ni7 116.0(8) . . ?
C59 N6 C60 104.9(11) . . ?
C59 N6 C61 114.2(10) . . ?
C60 N6 Ni7 105.8(8) . . ?
C61 N6 Ni7 109.9(8) . . ?
C61 N6 C60 104.8(11) . . ?
C76 N7 Ni10 120.8(11) . . ?
C76 N7 C78 125.2(14) . . ?
C78 N7 Ni10 113.7(11) . . ?
C82 N8 Ni10 119.9(11) . . ?
C82 N8 C83 92.4(11) . . ?
C83 N8 Ni10 108.1(7) . . ?
C84 N8 Ni10 112.1(10) . . ?
C84 N8 C82 121.1(14) . . ?
C84 N8 C83 96.4(11) . . ?
C99 N9 Ni13 122.6(7) . . ?
C99 N9 C101 120.9(9) . . ?
C101 N9 Ni13 116.5(7) . . ?
C105 N10 Ni13 116.6(7) . . ?
C105 N10 C106 105.7(9) . . ?
C105 N10 C107 109.4(9) . . ?
C106 N10 Ni13 108.2(6) . . ?
C106 N10 C107 106.8(9) . . ?
C107 N10 Ni13 109.7(7) . . ?
C122 N11 Ni16 123.6(9) . . ?
C122 N11 C124 120.5(10) . . ?
C124 N11 Ni16 115.7(8) . . ?
C128 N12 Ni16 117.1(9) . . ?
C128 N12 C129 88.0(10) . . ?
C1E N12 Ni16 94.3(19) . . ?
C1E N12 C129 144(2) . . ?
C129 N12 Ni16 116.5(8) . . ?
C130 N12 Ni16 113.8(7) . . ?
C130 N12 C128 120.6(11) . . ?
C130 N12 C1E 87.5(15) . . ?
C130 N12 C129 95.3(11) . . ?
C145 N13 Ni19 121.9(9) . . ?
C145 N13 C147 122.4(10) . . ?
C147 N13 Ni19 115.6(7) . . ?
C151 N14 Ni19 111.6(6) . . ?
C152 N14 Ni19 108.2(6) . . ?
C152 N14 C151 107.3(8) . . ?
C152 N14 C153 105.0(8) . . ?
C153 N14 Ni19 112.6(7) . . ?
C153 N14 C151 111.6(8) . . ?
C168 N15 Ni22 123.5(7) . . ?
C168 N15 C170 121.7(9) . . ?
C170 N15 Ni22 114.5(7) . . ?
C1A N16 Ni22 108.9(11) . . ?
C1A N16 C1AA 117.7(16) . . ?
C1A N16 C174 102.0(13) . . ?
C1AA N16 Ni22 115.8(11) . . ?
C1AA N16 C174 101.9(14) . . ?
C174 N16 Ni22 109.0(10) . . ?
C1B N16 Ni22 119.0(10) . . ?
C1B N16 C175 105.9(14) . . ?
C1B N16 C176 111.1(13) . . ?
C175 N16 Ni22 106.1(10) . . ?
C175 N16 C176 107.7(14) . . ?
C176 N16 Ni22 106.5(9) . . ?
O1 C1 C2 117.9(9) . . ?
O1 C1 C6 122.9(9) . . ?
C6 C1 C2 118.9(10) . . ?
C171 C174 N16 118.5(13) . . ?
C3 C2 C1 120.4(10) . . ?
C2 C3 C4 119.8(11) . . ?
C3 C4 Br1 118.4(10) . . ?
C3 C4 Br1A 117.8(10) . . ?
C5 C4 Br1 119.8(9) . . ?
C5 C4 Br1A 119.2(9) . . ?
C5 C4 C3 121.2(11) . . ?
C4 C5 C6 122.0(11) . . ?
C1 C6 C5 117.0(10) . . ?
C1 C6 C7 124.4(10) . . ?
C5 C6 C7 118.5(10) . . ?
N1 C7 C6 120.7(9) . . ?
N1 C7 C8 122.2(9) . . ?
C6 C7 C8 116.6(9) . . ?
N1 C9 C10 114.1(8) . . ?
C9 C10 C13 110.6(9) . . ?
C11 C10 C9 107.9(9) . . ?
C11 C10 C12 108.4(10) . . ?
C11 C10 C13 100.7(10) . . ?
C12 C10 C9 108.7(10) . . ?
C12 C10 C13 119.8(10) . . ?
N2 C13 C10 115.4(9) . . ?
O2 C16 O3 126.9(10) . . ?
O2 C16 C17 117.2(10) . . ?
O3 C16 C17 115.9(10) . . ?
O4 C18 C19 118.9(10) . . ?
O5 C18 O4 121.8(9) . . ?
O5 C18 C19 119.3(10) . . ?
O7 C20 C21 118.0(9) . . ?
O9 C20 O7 124.4(9) . . ?
O9 C20 C21 117.6(9) . . ?
O8 C22 C23 119.3(9) . . ?
O10 C22 O8 121.9(9) . . ?
O10 C22 C23 118.6(9) . . ?
O11 C24 C25 122.8(10) . . ?
O11 C24 C29 121.1(10) . . ?
C25 C24 C29 116.1(10) . . ?
C26 C25 C24 122.5(11) . . ?
C25 C26 C27 120.0(13) . . ?
C26 C27 Br2 120.5(11) . . ?
C26 C27 Br2A 118.3(11) . . ?
C28 C27 Br2 116.5(11) . . ?
C28 C27 Br2A 116.8(11) . . ?
C28 C27 C26 122.5(14) . . ?
C27 C28 C29 118.7(13) . . ?
C24 C29 C30 121.0(10) . . ?
C28 C29 C24 119.4(11) . . ?
C28 C29 C30 119.6(11) . . ?
N3 C30 C29 122.7(10) . . ?
N3 C30 C31 124.8(12) . . ?
C29 C30 C31 112.5(11) . . ?
N3 C32 C33 112.0(9) . . ?
C32 C33 C36 106.8(11) . . ?
C32 C33 C36A 115.2(13) . . ?
C34 C33 C32 107.6(10) . . ?
C34 C33 C36 95.3(10) . . ?
C34 C33 C36A 129.2(14) . . ?
C35 C33 C32 120.4(13) . . ?
C35 C33 C34 112.5(13) . . ?
C35 C33 C36 111.2(14) . . ?
C35A C33 C32 100.2(17) . . ?
C35A C33 C34 96.8(17) . . ?
C35A C33 C36A 101.1(19) . . ?
N4 C36 C33 113.5(12) . . ?
N4 C36A C33 116.0(14) . . ?
O12 C39 C40 118.0(10) . . ?
O13 C39 O12 123.7(10) . . ?
O13 C39 C40 118.3(10) . . ?
O14 C41 C42 118.2(9) . . ?
O15 C41 O14 123.5(9) . . ?
O15 C41 C42 118.3(10) . . ?
O17 C43 C44 113.8(10) . . ?
O19 C43 O17 124.1(10) . . ?
O19 C43 C44 121.9(10) . . ?
O18 C45 C46 114.0(9) . . ?
O20 C45 O18 125.4(9) . . ?
O20 C45 C46 120.2(9) . . ?
O21 C47 C48 119.5(10) . . ?
O21 C47 C52 121.9(11) . . ?
C48 C47 C52 118.5(11) . . ?
C47 C48 C49 122.9(11) . . ?
C48 C49 C50 118.2(12) . . ?
C49 C50 Br3 120.4(11) . . ?
C51 C50 Br3 120.6(9) . . ?
C51 C50 C49 118.6(12) . . ?
C50 C51 C52 124.5(11) . . ?
C47 C52 C53 121.8(10) . . ?
C51 C52 C47 117.3(11) . . ?
C51 C52 C53 120.4(10) . . ?
N5 C53 C52 120.9(10) . . ?
N5 C53 C54 123.9(11) . . ?
C52 C53 C54 115.0(11) . . ?
N5 C55 C56 114.8(9) . . ?
C55 C56 C58 106.9(12) . . ?
C55 C56 C59 108.7(10) . . ?
C57 C56 C55 107.7(11) . . ?
C57 C56 C58 105.6(11) . . ?
C57 C56 C59 103.2(11) . . ?
C58 C56 C59 123.7(12) . . ?
N6 C59 C56 119.0(11) . . ?
O22 C62 C63 115.3(11) . . ?
O23 C62 O22 128.6(11) . . ?
O23 C62 C63 115.7(10) . . ?
O24 C64 C65 118.6(9) . . ?
O25 C64 O24 121.9(9) . . ?
O25 C64 C65 119.5(10) . . ?
O27 C66 C67 118.4(10) . . ?
O29 C66 O27 122.0(10) . . ?
O29 C66 C67 119.6(10) . . ?
O28 C68 O30 125.8(9) . . ?
O28 C68 C69 119.2(10) . . ?
O30 C68 C69 114.8(9) . . ?
O31 C70 C71 123.3(12) . . ?
O31 C70 C75 118.5(13) . . ?
C71 C70 C75 118.2(13) . . ?
C70 C71 C72 124.7(13) . . ?
C73 C72 C71 117.5(15) . . ?
C72 C73 Br4 120.9(13) . . ?
C74 C73 Br4 119.2(12) . . ?
C74 C73 C72 119.9(15) . . ?
C73 C74 C75 126.0(14) . . ?
C70 C75 C74 112.5(13) . . ?
C76 C75 C70 122.3(13) . . ?
C76 C75 C74 124.8(13) . . ?
N7 C76 C75 126.7(15) . . ?
N7 C76 C77 117.1(16) . . ?
C75 C76 C77 116.2(15) . . ?
N7 C78 C79 109.6(14) . . ?
C78 C79 C82 104.5(15) . . ?
C80 C79 C78 102.2(14) . . ?
C80 C79 C82 98.6(16) . . ?
C81 C79 C78 104.7(18) . . ?
C81 C79 C80 100.3(16) . . ?
C81 C79 C82 140.7(19) . . ?
N8 C82 C79 102.8(16) . . ?
O32 C85 C86 116.5(12) . . ?
O33 C85 O32 129.2(11) . . ?
O33 C85 C86 114.3(11) . . ?
O34 C87 O35 124.7(9) . . ?
O34 C87 C88 118.9(10) . . ?
O35 C87 C88 116.3(10) . . ?
O37 C89 C90 115.8(10) . . ?
O39 C89 O37 124.5(10) . . ?
O39 C89 C90 119.8(9) . . ?
O38 C91 O40 123.4(9) . . ?
O38 C91 C92 120.3(9) . . ?
O40 C91 C92 116.3(9) . . ?
O41 C93 C94 118.5(9) . . ?
O41 C93 C98 123.4(9) . . ?
C98 C93 C94 118.1(10) . . ?
C95 C94 C93 121.3(10) . . ?
C96 C95 C94 119.2(10) . . ?
C95 C96 Br5 119.7(9) . . ?
C97 C96 Br5 120.0(9) . . ?
C97 C96 C95 120.2(11) . . ?
C96 C97 C98 126.8(10) . . ?
C93 C98 C97 114.3(9) . . ?
C93 C98 C99 122.2(9) . . ?
C97 C98 C99 123.3(9) . . ?
N9 C99 C98 123.0(9) . . ?
N9 C99 C100 115.9(9) . . ?
C98 C99 C100 121.0(9) . . ?
N9 C101 C102 111.9(9) . . ?
C101 C102 C105 110.5(10) . . ?
C103 C102 C101 105.1(11) . . ?
C103 C102 C105 102.8(10) . . ?
C104 C102 C101 111.9(11) . . ?
C104 C102 C103 110.1(11) . . ?
C104 C102 C105 115.6(11) . . ?
N10 C105 C102 117.6(10) . . ?
O42 C108 O43 124.2(10) . . ?
O42 C108 C109 121.1(11) . . ?
O43 C108 C109 114.6(10) . . ?
O44 C110 O45 123.5(9) . . ?
O44 C110 C111 118.9(9) . . ?
O45 C110 C111 117.7(9) . . ?
O47 C112 C113 113.4(9) . . ?
O49 C112 O47 127.1(10) . . ?
O49 C112 C113 119.4(10) . . ?
O48 C114 C115 117.4(9) . . ?
O50 C114 O48 124.8(9) . . ?
O50 C114 C115 117.8(9) . . ?
O51 C116 C117 121.0(10) . . ?
O51 C116 C121 123.0(11) . . ?
C117 C116 C121 116.0(11) . . ?
C118 C117 C116 122.0(11) . . ?
C119 C118 C117 119.5(13) . . ?
C118 C119 Br6 118.2(11) . . ?
C120 C119 Br6 119.0(10) . . ?
C120 C119 C118 122.8(14) . . ?
C119 C120 C121 121.8(13) . . ?
C116 C121 C122 121.2(12) . . ?
C120 C121 C116 116.8(12) . . ?
C120 C121 C122 121.9(12) . . ?
N11 C122 C121 122.5(12) . . ?
N11 C122 C123 123.1(13) . . ?
C121 C122 C123 114.0(13) . . ?
N11 C124 C125 110.8(11) . . ?
C124 C125 C128 110.1(13) . . ?
C126 C125 C124 105.9(12) . . ?
C126 C125 C1D 99.1(16) . . ?
C126 C125 C128 95.2(11) . . ?
C127 C125 C124 118.8(18) . . ?
C127 C125 C126 112.8(18) . . ?
C127 C125 C128 111.5(19) . . ?
C1D C125 C124 88.8(16) . . ?
C1E C125 C124 111(2) . . ?
C1E C125 C126 139(2) . . ?
C1E C125 C1D 98(2) . . ?
N12 C128 C125 110.9(12) . . ?
N12 C1E C125 117(2) . . ?
O52 C131 O53 127.7(10) . . ?
O52 C131 C132 117.5(11) . . ?
O53 C131 C132 114.8(10) . . ?
O54 C133 C134 116.6(9) . . ?
O55 C133 O54 125.4(9) . . ?
O55 C133 C134 117.6(10) . . ?
O57 C135 C136 116.9(10) . . ?
O59 C135 O57 124.9(9) . . ?
O59 C135 C136 117.9(9) . . ?
O58 C137 C138 119.5(9) . . ?
O60 C137 O58 123.3(9) . . ?
O60 C137 C138 117.0(9) . . ?
O61 C139 C140 121.1(10) . . ?
O61 C139 C144 122.5(11) . . ?
C140 C139 C144 116.4(10) . . ?
C141 C140 C139 119.3(11) . . ?
C142 C141 C140 122.2(12) . . ?
C141 C142 Br7 120.8(10) . . ?
C141 C142 C143 119.5(11) . . ?
C143 C142 Br7 119.6(9) . . ?
C144 C143 C142 120.6(11) . . ?
C139 C144 C145 119.2(10) . . ?
C143 C144 C139 120.3(11) . . ?
C143 C144 C145 120.5(10) . . ?
N13 C145 C144 123.3(10) . . ?
N13 C145 C146 124.6(12) . . ?
C144 C145 C146 112.0(10) . . ?
N13 C147 C148 112.1(10) . . ?
C147 C148 C149 103.5(10) . . ?
C150 C148 C147 111.5(11) . . ?
C150 C148 C149 111.1(10) . . ?
C151 C148 C147 110.2(9) . . ?
C151 C148 C149 104.0(10) . . ?
C151 C148 C150 115.6(10) . . ?
C148 C151 N14 120.3(9) . . ?
O62 C154 O63 127.2(10) . . ?
O62 C154 C155 115.2(11) . . ?
O63 C154 C155 117.6(10) . . ?
O64 C156 C157 117.5(9) . . ?
O65 C156 O64 125.5(9) . . ?
O65 C156 C157 117.0(10) . . ?
O68 C158 C159 117.7(10) . . ?
O70 C158 O68 123.5(10) . . ?
O70 C158 C159 118.7(10) . . ?
O67 C160 C161 119.0(9) . . ?
O69 C160 O67 123.7(9) . . ?
O69 C160 C161 117.2(9) . . ?
O71 C162 C163 120.1(9) . . ?
O71 C162 C167 122.6(10) . . ?
C167 C162 C163 117.3(10) . . ?
C164 C163 C162 124.6(11) . . ?
C163 C164 C165 115.0(12) . . ?
C164 C165 Br8 118.2(10) . . ?
C166 C165 Br8 119.7(9) . . ?
C166 C165 C164 122.0(11) . . ?
C165 C166 C167 121.6(11) . . ?
C162 C167 C168 120.1(10) . . ?
C166 C167 C162 119.0(11) . . ?
C166 C167 C168 120.9(10) . . ?
N15 C168 C167 123.1(10) . . ?
N15 C168 C169 124.3(10) . . ?
C167 C168 C169 112.5(10) . . ?
N15 C170 C171 113.1(9) . . ?
C174 C171 C170 117.5(11) . . ?
C174 C171 C173 93.8(12) . . ?
C170 C171 C1B 103.0(11) . . ?
C172 C171 C174 119.1(13) . . ?
C172 C171 C170 111.0(10) . . ?
C172 C171 C173 106.1(10) . . ?
C172 C171 C1B 93.6(12) . . ?
C173 C171 C170 106.2(10) . . ?
C173 C171 C1B 135.5(13) . . ?
N16 C1B C171 118.2(16) . . ?
O72 C177 O73 126.1(10) . . ?
O72 C177 C178 117.3(11) . . ?
O73 C177 C178 116.1(11) . . ?
O74 C179 O75 122.4(10) . . ?
O74 C179 C180 119.3(10) . . ?
O75 C179 C180 118.1(11) . . ?
O77 C181 C182 116.8(10) . . ?
O79 C181 O77 125.6(10) . . ?
O79 C181 C182 117.6(9) . . ?
O78 C183 C184 117.4(9) . . ?
O80 C183 O78 122.5(9) . . ?
O80 C183 C184 119.8(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C4 C5 C6 168.2(9) . . . . ?
Br1A C4 C5 C6 -167.7(9) . . . . ?
Br2 C27 C28 C29 171.0(10) . . . . ?
Br2A C27 C28 C29 -163.4(10) . . . . ?
Br3 C50 C51 C52 175.3(9) . . . . ?
Br4 C73 C74 C75 177.6(11) . . . . ?
Br5 C96 C97 C98 176.6(8) . . . . ?
Br6 C119 C120 C121 172.5(10) . . . . ?
Br7 C142 C143 C144 -174.0(8) . . . . ?
Br8 C165 C166 C167 179.7(9) . . . . ?
Ni1 O1 C1 C2 144.9(8) . . . . ?
Ni1 O1 C1 C6 -40.2(12) . . . . ?
Ni1 O2 C16 O3 0.1(15) . . . . ?
Ni1 O2 C16 C17 -178.8(7) . . . . ?
Ni1 O79 C181 O77 -9.1(18) . . . . ?
Ni1 O79 C181 C182 168.5(8) . . . . ?
Ni1 N1 C7 C6 13.8(13) . . . . ?
Ni1 N1 C7 C8 -174.9(7) . . . . ?
Ni1 N1 C9 C10 61.4(10) . . . . ?
Ni1 N2 C13 C10 -43.0(12) . . . . ?
Ni2 O1 C1 C2 16.2(14) . . . . ?
Ni2 O1 C1 C6 -168.8(7) . . . . ?
Ni2 O3 C16 O2 -1.4(16) . . . . ?
Ni2 O3 C16 C17 177.5(7) . . . . ?
Ni2 O4 C18 O5 -23.7(13) . . . . ?
Ni2 O4 C18 C19 154.5(7) . . . . ?
Ni2 O7 C20 O9 162.6(7) . . . . ?
Ni2 O7 C20 C21 -19.8(14) . . . . ?
Ni2 O8 C22 O10 -17.9(13) . . . . ?
Ni2 O8 C22 C23 157.3(8) . . . . ?
Ni3 O5 C18 O4 1.8(14) . . . . ?
Ni3 O5 C18 C19 -176.3(7) . . . . ?
Ni3 O7 C20 O9 -26.5(14) . . . . ?
Ni3 O7 C20 C21 151.1(7) . . . . ?
Ni3 O8 C22 O10 107.9(9) . . . . ?
Ni3 O8 C22 C23 -76.9(11) . . . . ?
Ni3 O14 C41 O15 -105.0(9) . . . . ?
Ni3 O14 C41 C42 75.5(10) . . . . ?
Ni3 O20 C45 O18 -8.3(16) . . . . ?
Ni3 O20 C45 C46 178.9(7) . . . . ?
Ni4 O9 C20 O7 15.2(18) . . . . ?
Ni4 O9 C20 C21 -162.4(8) . . . . ?
Ni4 O11 C24 C25 -138.9(9) . . . . ?
Ni4 O11 C24 C29 40.0(13) . . . . ?
Ni4 O12 C39 O13 -8.2(15) . . . . ?
Ni4 O12 C39 C40 173.7(8) . . . . ?
Ni4 N3 C30 C29 -1.9(17) . . . . ?
Ni4 N3 C30 C31 -179.6(9) . . . . ?
Ni4 N3 C32 C33 -68.2(11) . . . . ?
Ni4 N4 C36 C33 42.3(16) . . . . ?
Ni4 N4 C36A C33 -73(2) . . . . ?
Ni5 O11 C24 C25 -12.5(16) . . . . ?
Ni5 O11 C24 C29 166.4(8) . . . . ?
Ni5 O13 C39 O12 12.0(16) . . . . ?
Ni5 O13 C39 C40 -169.9(8) . . . . ?
Ni5 O14 C41 O15 24.6(12) . . . . ?
Ni5 O14 C41 C42 -154.8(6) . . . . ?
Ni5 O17 C43 O19 -166.8(7) . . . . ?
Ni5 O17 C43 C44 7.8(14) . . . . ?
Ni5 O18 C45 O20 23.9(14) . . . . ?
Ni5 O18 C45 C46 -162.9(7) . . . . ?
Ni6 O15 C41 O14 -3.9(13) . . . . ?
Ni6 O15 C41 C42 175.5(6) . . . . ?
Ni6 O17 C43 O19 35.8(14) . . . . ?
Ni6 O17 C43 C44 -149.7(8) . . . . ?
Ni6 O18 C45 O20 -100.8(11) . . . . ?
Ni6 O18 C45 C46 72.3(10) . . . . ?
Ni6 O24 C64 O25 99.9(10) . . . . ?
Ni6 O24 C64 C65 -81.2(10) . . . . ?
Ni6 O30 C68 O28 -1.8(16) . . . . ?
Ni6 O30 C68 C69 -176.6(7) . . . . ?
Ni7 O19 C43 O17 -17.6(19) . . . . ?
Ni7 O19 C43 C44 168.3(9) . . . . ?
Ni7 O21 C47 C48 143.9(9) . . . . ?
Ni7 O21 C47 C52 -39.6(13) . . . . ?
Ni7 O22 C62 O23 9.6(18) . . . . ?
Ni7 O22 C62 C63 -178.3(7) . . . . ?
Ni7 N5 C53 C52 -11.6(16) . . . . ?
Ni7 N5 C53 C54 173.0(8) . . . . ?
Ni7 N5 C55 C56 62.0(11) . . . . ?
Ni7 N6 C59 C56 -43.9(14) . . . . ?
Ni8 O21 C47 C48 4.8(16) . . . . ?
Ni8 O21 C47 C52 -178.6(7) . . . . ?
Ni8 O23 C62 O22 -6(2) . . . . ?
Ni8 O23 C62 C63 -177.9(7) . . . . ?
Ni8 O24 C64 O25 -27.7(13) . . . . ?
Ni8 O24 C64 C65 151.2(7) . . . . ?
Ni8 O27 C66 O29 157.1(7) . . . . ?
Ni8 O27 C66 C67 -20.9(15) . . . . ?
Ni8 O28 C68 O30 -14.6(15) . . . . ?
Ni8 O28 C68 C69 159.9(7) . . . . ?
Ni9 O25 C64 O24 12.4(14) . . . . ?
Ni9 O25 C64 C65 -166.5(6) . . . . ?
Ni9 O27 C66 O29 -35.2(15) . . . . ?
Ni9 O27 C66 C67 146.8(8) . . . . ?
Ni9 O28 C68 O30 107.5(10) . . . . ?
Ni9 O28 C68 C69 -77.9(11) . . . . ?
Ni9 O34 C87 O35 -103.0(10) . . . . ?
Ni9 O34 C87 C88 80.5(10) . . . . ?
Ni9 O40 C91 O38 3.5(15) . . . . ?
Ni9 O40 C91 C92 -178.7(7) . . . . ?
Ni10 O29 C66 O27 30.0(19) . . . . ?
Ni10 O29 C66 C67 -152.0(9) . . . . ?
Ni10 O31 C70 C71 -138.3(11) . . . . ?
Ni10 O31 C70 C75 43.9(13) . . . . ?
Ni10 O32 C85 O33 12.4(18) . . . . ?
Ni10 O32 C85 C86 -166.9(8) . . . . ?
Ni10 N7 C76 C75 -1(2) . . . . ?
Ni10 N7 C76 C77 179.0(9) . . . . ?
Ni10 N7 C78 C79 -66.6(15) . . . . ?
Ni10 N8 C82 C79 61.5(16) . . . . ?
Ni11 O31 C70 C71 -13.5(17) . . . . ?
Ni11 O31 C70 C75 168.8(8) . . . . ?
Ni11 O33 C85 O32 -18.5(18) . . . . ?
Ni11 O33 C85 C86 160.9(8) . . . . ?
Ni11 O34 C87 O35 22.1(14) . . . . ?
Ni11 O34 C87 C88 -154.4(7) . . . . ?
Ni11 O37 C89 O39 -163.5(7) . . . . ?
Ni11 O37 C89 C90 16.7(14) . . . . ?
Ni11 O38 C91 O40 18.5(14) . . . . ?
Ni11 O38 C91 C92 -159.3(7) . . . . ?
Ni12 O35 C87 O34 -5.4(15) . . . . ?
Ni12 O35 C87 C88 171.2(7) . . . . ?
Ni12 O37 C89 O39 29.7(14) . . . . ?
Ni12 O37 C89 C90 -150.1(7) . . . . ?
Ni12 O38 C91 O40 -109.3(10) . . . . ?
Ni12 O38 C91 C92 73.0(11) . . . . ?
Ni12 O44 C110 O45 103.5(10) . . . . ?
Ni12 O44 C110 C111 -76.7(11) . . . . ?
Ni12 O50 C114 O48 1.5(15) . . . . ?
Ni12 O50 C114 C115 -178.6(7) . . . . ?
Ni13 O39 C89 O37 -13.7(18) . . . . ?
Ni13 O39 C89 C90 166.1(8) . . . . ?
Ni13 O41 C93 C94 143.5(7) . . . . ?
Ni13 O41 C93 C98 -36.9(12) . . . . ?
Ni13 O42 C108 O43 7.7(16) . . . . ?
Ni13 O42 C108 C109 -175.9(8) . . . . ?
Ni13 N9 C99 C98 12.3(13) . . . . ?
Ni13 N9 C99 C100 -170.6(7) . . . . ?
Ni13 N9 C101 C102 65.9(11) . . . . ?
Ni13 N10 C105 C102 -43.5(13) . . . . ?
Ni14 O41 C93 C94 15.8(13) . . . . ?
Ni14 O41 C93 C98 -164.6(7) . . . . ?
Ni14 O43 C108 O42 -7.2(15) . . . . ?
Ni14 O43 C108 C109 176.1(7) . . . . ?
Ni14 O44 C110 O45 -29.2(13) . . . . ?
Ni14 O44 C110 C111 150.6(7) . . . . ?
Ni14 O47 C112 O49 156.2(8) . . . . ?
Ni14 O47 C112 C113 -21.1(14) . . . . ?
Ni14 O48 C114 O50 -23.0(14) . . . . ?
Ni14 O48 C114 C115 157.0(7) . . . . ?
Ni15 O45 C110 O44 6.6(13) . . . . ?
Ni15 O45 C110 C111 -173.2(6) . . . . ?
Ni15 O47 C112 O49 -32.5(15) . . . . ?
Ni15 O47 C112 C113 150.1(7) . . . . ?
Ni15 O48 C114 O50 104.5(10) . . . . ?
Ni15 O48 C114 C115 -75.4(11) . . . . ?
Ni15 O54 C133 O55 -112.5(9) . . . . ?
Ni15 O54 C133 C134 75.1(10) . . . . ?
Ni15 O60 C137 O58 -5.0(14) . . . . ?
Ni15 O60 C137 C138 -179.7(7) . . . . ?
Ni16 O49 C112 O47 26(2) . . . . ?
Ni16 O49 C112 C113 -156.6(9) . . . . ?
Ni16 O51 C116 C117 -142.2(8) . . . . ?
Ni16 O51 C116 C121 41.7(13) . . . . ?
Ni16 O52 C131 O53 -9.4(17) . . . . ?
Ni16 O52 C131 C132 171.8(8) . . . . ?
Ni16 N11 C122 C121 0.2(19) . . . . ?
Ni16 N11 C122 C123 -172.9(10) . . . . ?
Ni16 N11 C124 C125 -63.0(12) . . . . ?
Ni16 N12 C128 C125 50.9(16) . . . . ?
Ni16 N12 C1E C125 -86(3) . . . . ?
Ni17 O51 C116 C117 -15.9(16) . . . . ?
Ni17 O51 C116 C121 167.9(8) . . . . ?
Ni17 O53 C131 O52 8.6(17) . . . . ?
Ni17 O53 C131 C132 -172.5(8) . . . . ?
Ni17 O54 C133 O55 17.5(13) . . . . ?
Ni17 O54 C133 C134 -154.9(6) . . . . ?
Ni17 O57 C135 O59 -170.4(7) . . . . ?
Ni17 O57 C135 C136 16.4(14) . . . . ?
Ni17 O58 C137 O60 22.6(13) . . . . ?
Ni17 O58 C137 C138 -162.8(7) . . . . ?
Ni18 O55 C133 O54 6.7(14) . . . . ?
Ni18 O55 C133 C134 179.0(6) . . . . ?
Ni18 O57 C135 O59 17.2(15) . . . . ?
Ni18 O57 C135 C136 -156.1(7) . . . . ?
Ni18 O58 C137 O60 -106.1(9) . . . . ?
Ni18 O58 C137 C138 68.5(11) . . . . ?
Ni18 O64 C156 O65 104.8(10) . . . . ?
Ni18 O64 C156 C157 -75.7(10) . . . . ?
Ni18 O69 C160 O67 -3.0(17) . . . . ?
Ni18 O69 C160 C161 179.8(7) . . . . ?
Ni19 O59 C135 O57 -0.6(19) . . . . ?
Ni19 O59 C135 C136 172.6(8) . . . . ?
Ni19 O61 C139 C140 137.8(9) . . . . ?
Ni19 O61 C139 C144 -44.1(12) . . . . ?
Ni19 O62 C154 O63 -1.5(15) . . . . ?
Ni19 O62 C154 C155 -177.4(7) . . . . ?
Ni19 N13 C145 C144 -1.7(16) . . . . ?
Ni19 N13 C145 C146 175.2(8) . . . . ?
Ni19 N13 C147 C148 64.7(11) . . . . ?
Ni19 N14 C151 C148 -48.4(12) . . . . ?
Ni20 O61 C139 C140 22.2(15) . . . . ?
Ni20 O61 C139 C144 -159.7(7) . . . . ?
Ni20 O63 C154 O62 1.2(15) . . . . ?
Ni20 O63 C154 C155 177.0(7) . . . . ?
Ni20 O64 C156 O65 -23.8(13) . . . . ?
Ni20 O64 C156 C157 155.7(6) . . . . ?
Ni20 O67 C160 O69 -16.2(15) . . . . ?
Ni20 O67 C160 C161 160.9(7) . . . . ?
Ni20 O68 C158 O70 160.6(7) . . . . ?
Ni20 O68 C158 C159 -17.7(14) . . . . ?
Ni21 O65 C156 O64 6.2(14) . . . . ?
Ni21 O65 C156 C157 -173.3(6) . . . . ?
Ni21 O67 C160 O69 109.3(10) . . . . ?
Ni21 O67 C160 C161 -73.6(11) . . . . ?
Ni21 O68 C158 O70 -31.0(15) . . . . ?
Ni21 O68 C158 C159 150.7(8) . . . . ?
Ni21 O74 C179 O75 -108.0(10) . . . . ?
Ni21 O74 C179 C180 77.1(12) . . . . ?
Ni21 O80 C183 O78 1.0(15) . . . . ?
Ni21 O80 C183 C184 175.0(7) . . . . ?
Ni22 O70 C158 O68 21.9(19) . . . . ?
Ni22 O70 C158 C159 -159.9(9) . . . . ?
Ni22 O71 C162 C163 -138.4(9) . . . . ?
Ni22 O71 C162 C167 43.0(13) . . . . ?
Ni22 O72 C177 O73 -13.8(17) . . . . ?
Ni22 O72 C177 C178 174.6(9) . . . . ?
Ni22 N15 C168 C167 8.5(15) . . . . ?
Ni22 N15 C168 C169 -177.0(8) . . . . ?
Ni22 N15 C170 C171 -70.6(10) . . . . ?
Ni22 N16 C174 C171 -62(2) . . . . ?
Ni22 N16 C1B C171 42(2) . . . . ?
Ni23 O71 C162 C163 -13.3(15) . . . . ?
Ni23 O71 C162 C167 168.0(7) . . . . ?
Ni23 O73 C177 O72 12.2(17) . . . . ?
Ni23 O73 C177 C178 -176.1(9) . . . . ?
Ni23 O74 C179 O75 24.0(15) . . . . ?
Ni23 O74 C179 C180 -151.0(8) . . . . ?
Ni23 O77 C181 O79 -165.4(7) . . . . ?
Ni23 O77 C181 C182 16.9(13) . . . . ?
Ni23 O78 C183 O80 17.2(14) . . . . ?
Ni23 O78 C183 C184 -156.9(7) . . . . ?
Ni24 O4 C18 O5 107.7(9) . . . . ?
Ni24 O4 C18 C19 -74.2(11) . . . . ?
Ni24 O10 C22 O8 -1.2(15) . . . . ?
Ni24 O10 C22 C23 -176.4(7) . . . . ?
Ni24 O75 C179 O74 -1.9(15) . . . . ?
Ni24 O75 C179 C180 173.1(7) . . . . ?
Ni24 O77 C181 O79 25.4(14) . . . . ?
Ni24 O77 C181 C182 -152.3(7) . . . . ?
Ni24 O78 C183 O80 -107.3(9) . . . . ?
Ni24 O78 C183 C184 78.6(10) . . . . ?
O1 C1 C2 C3 179.0(10) . . . . ?
O1 C1 C6 C5 176.2(10) . . . . ?
O1 C1 C6 C7 -0.7(16) . . . . ?
O11 C24 C25 C26 177.2(11) . . . . ?
O11 C24 C29 C28 -170.8(11) . . . . ?
O11 C24 C29 C30 6.4(17) . . . . ?
O21 C47 C48 C49 177.5(11) . . . . ?
O21 C47 C52 C51 -177.0(10) . . . . ?
O21 C47 C52 C53 -5.5(17) . . . . ?
O31 C70 C71 C72 174.6(12) . . . . ?
O31 C70 C75 C74 -170.1(11) . . . . ?
O31 C70 C75 C76 3.3(19) . . . . ?
O41 C93 C94 C95 -177.8(9) . . . . ?
O41 C93 C98 C97 176.1(9) . . . . ?
O41 C93 C98 C99 -7.2(15) . . . . ?
O51 C116 C117 C118 171.2(11) . . . . ?
O51 C116 C121 C120 -175.2(11) . . . . ?
O51 C116 C121 C122 7.6(19) . . . . ?
O61 C139 C140 C141 -168.1(10) . . . . ?
O61 C139 C144 C143 169.8(10) . . . . ?
O61 C139 C144 C145 -8.8(16) . . . . ?
O71 C162 C163 C164 174.4(11) . . . . ?
O71 C162 C167 C166 -173.7(10) . . . . ?
O71 C162 C167 C168 5.9(16) . . . . ?
N1 C9 C10 C11 172.8(9) . . . . ?
N1 C9 C10 C12 55.5(12) . . . . ?
N1 C9 C10 C13 -78.0(12) . . . . ?
N3 C32 C33 C34 -175.5(10) . . . . ?
N3 C32 C33 C36 83.1(12) . . . . ?
N3 C32 C33 C36A 32.4(17) . . . . ?
N3 C32 C33 C35 -44.9(18) . . . . ?
N3 C32 C33 C35A -75.0(19) . . . . ?
N5 C55 C56 C57 171.0(10) . . . . ?
N5 C55 C56 C58 57.8(13) . . . . ?
N5 C55 C56 C59 -77.9(13) . . . . ?
N7 C78 C79 C80 -171.9(14) . . . . ?
N7 C78 C79 C81 -68(2) . . . . ?
N7 C78 C79 C82 85.8(17) . . . . ?
N9 C101 C102 C103 174.2(10) . . . . ?
N9 C101 C102 C104 54.8(13) . . . . ?
N9 C101 C102 C105 -75.6(13) . . . . ?
N11 C124 C125 C126 -178.6(11) . . . . ?
N11 C124 C125 C127 -51(2) . . . . ?
N11 C124 C125 C1D -79.5(17) . . . . ?
N11 C124 C125 C128 79.5(13) . . . . ?
N11 C124 C125 C1E 18.7(19) . . . . ?
N13 C147 C148 C149 173.2(10) . . . . ?
N13 C147 C148 C150 53.7(12) . . . . ?
N13 C147 C148 C151 -76.1(12) . . . . ?
N15 C170 C171 C174 40.6(17) . . . . ?
N15 C170 C171 C172 -177.5(10) . . . . ?
N15 C170 C171 C173 -62.6(12) . . . . ?
N15 C170 C171 C1B 83.5(13) . . . . ?
N16 C174 C171 C170 33(2) . . . . ?
N16 C174 C171 C172 -105.4(18) . . . . ?
N16 C174 C171 C173 143.8(18) . . . . ?
C1 C2 C3 C4 2.0(18) . . . . ?
C1 C6 C7 N1 15.9(16) . . . . ?
C1 C6 C7 C8 -155.9(10) . . . . ?
C1A N16 C174 C171 -177.4(19) . . . . ?
C1AA N16 C174 C171 61(2) . . . . ?
C2 C1 C6 C5 -9.0(15) . . . . ?
C2 C1 C6 C7 174.2(10) . . . . ?
C2 C3 C4 Br1 -173.9(9) . . . . ?
C2 C3 C4 Br1A 162.3(9) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C1 8.9(17) . . . . ?
C4 C5 C6 C7 -174.0(11) . . . . ?
C5 C6 C7 N1 -161.0(10) . . . . ?
C5 C6 C7 C8 27.3(14) . . . . ?
C6 C1 C2 C3 3.9(16) . . . . ?
C7 N1 C9 C10 -115.4(11) . . . . ?
C9 N1 C7 C6 -169.8(9) . . . . ?
C9 N1 C7 C8 1.5(14) . . . . ?
C9 C10 C13 N2 67.1(12) . . . . ?
C11 C10 C13 N2 -179.0(10) . . . . ?
C12 C10 C13 N2 -60.5(14) . . . . ?
C14 N2 C13 C10 -163.6(9) . . . . ?
C15 N2 C13 C10 87.3(12) . . . . ?
C24 C25 C26 C27 -6(2) . . . . ?
C24 C29 C30 N3 -27.9(19) . . . . ?
C24 C29 C30 C31 150.0(12) . . . . ?
C25 C24 C29 C28 8.1(17) . . . . ?
C25 C24 C29 C30 -174.6(11) . . . . ?
C25 C26 C27 Br2 -164.2(10) . . . . ?
C25 C26 C27 Br2A 169.7(10) . . . . ?
C25 C26 C27 C28 8(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C27 C28 C29 C24 -7(2) . . . . ?
C27 C28 C29 C30 175.9(13) . . . . ?
C28 C29 C30 N3 149.4(12) . . . . ?
C28 C29 C30 C31 -32.7(17) . . . . ?
C29 C24 C25 C26 -1.8(17) . . . . ?
C30 N3 C32 C33 115.1(12) . . . . ?
C32 N3 C30 C29 174.5(11) . . . . ?
C32 N3 C30 C31 -3.2(18) . . . . ?
C32 C33 C36 N4 -67.2(15) . . . . ?
C32 C33 C36A N4 48(2) . . . . ?
C34 C33 C36 N4 -177.4(13) . . . . ?
C34 C33 C36A N4 -97(2) . . . . ?
C37 N4 C36 C33 160.9(13) . . . . ?
C37A N4 C36A C33 167.6(19) . . . . ?
C38 N4 C36 C33 -93.4(16) . . . . ?
C38A N4 C36A C33 54(2) . . . . ?
C47 C48 C49 C50 0.1(18) . . . . ?
C47 C52 C53 N5 33.7(17) . . . . ?
C47 C52 C53 C54 -150.5(11) . . . . ?
C48 C47 C52 C51 -0.4(16) . . . . ?
C48 C47 C52 C53 171.1(11) . . . . ?
C48 C49 C50 Br3 -174.9(9) . . . . ?
C48 C49 C50 C51 -1.2(18) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C47 -0.8(18) . . . . ?
C50 C51 C52 C53 -172.5(12) . . . . ?
C51 C52 C53 N5 -154.9(11) . . . . ?
C51 C52 C53 C54 20.8(16) . . . . ?
C52 C47 C48 C49 0.8(17) . . . . ?
C53 N5 C55 C56 -127.3(11) . . . . ?
C55 N5 C53 C52 178.9(9) . . . . ?
C55 N5 C53 C54 3.5(16) . . . . ?
C55 C56 C59 N6 68.4(15) . . . . ?
C57 C56 C59 N6 -177.5(12) . . . . ?
C58 C56 C59 N6 -58.2(18) . . . . ?
C60 N6 C59 C56 -160.2(12) . . . . ?
C61 N6 C59 C56 85.6(14) . . . . ?
C70 C71 C72 C73 -2(2) . . . . ?
C70 C75 C76 N7 -28(2) . . . . ?
C70 C75 C76 C77 152.0(12) . . . . ?
C71 C70 C75 C74 12.1(17) . . . . ?
C71 C70 C75 C76 -174.6(14) . . . . ?
C71 C72 C73 Br4 -172.0(10) . . . . ?
C71 C72 C73 C74 7(2) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C74 C75 C70 -8(2) . . . . ?
C73 C74 C75 C76 178.7(16) . . . . ?
C74 C75 C76 N7 144.7(15) . . . . ?
C74 C75 C76 C77 -35(2) . . . . ?
C75 C70 C71 C72 -8(2) . . . . ?
C76 N7 C78 C79 119.8(17) . . . . ?
C78 N7 C76 C75 172.0(14) . . . . ?
C78 N7 C76 C77 -8(2) . . . . ?
C78 C79 C82 N8 -78.3(17) . . . . ?
C80 C79 C82 N8 176.6(14) . . . . ?
C81 C79 C82 N8 58(3) . . . . ?
C83 N8 C82 C79 173.9(13) . . . . ?
C84 N8 C82 C79 -87.2(19) . . . . ?
C93 C94 C95 C96 0.2(16) . . . . ?
C93 C98 C99 N9 21.5(15) . . . . ?
C93 C98 C99 C100 -155.6(10) . . . . ?
C94 C93 C98 C97 -4.3(13) . . . . ?
C94 C93 C98 C99 172.4(9) . . . . ?
C94 C95 C96 Br5 -178.8(8) . . . . ?
C94 C95 C96 C97 -0.9(17) . . . . ?
C95 C96 C97 C98 -1.2(19) . . . . ?
C96 C97 C98 C93 3.9(16) . . . . ?
C96 C97 C98 C99 -172.7(11) . . . . ?
C97 C98 C99 N9 -162.2(10) . . . . ?
C97 C98 C99 C100 20.8(14) . . . . ?
C98 C93 C94 C95 2.6(15) . . . . ?
C99 N9 C101 C102 -114.8(11) . . . . ?
C101 N9 C99 C98 -166.9(9) . . . . ?
C101 N9 C99 C100 10.2(14) . . . . ?
C101 C102 C105 N10 64.6(14) . . . . ?
C103 C102 C105 N10 176.2(11) . . . . ?
C104 C102 C105 N10 -63.8(14) . . . . ?
C106 N10 C105 C102 -163.7(10) . . . . ?
C107 N10 C105 C102 81.6(12) . . . . ?
C116 C117 C118 C119 7.4(19) . . . . ?
C116 C121 C122 N11 -32(2) . . . . ?
C116 C121 C122 C123 141.6(13) . . . . ?
C117 C116 C121 C120 8.5(16) . . . . ?
C117 C116 C121 C122 -168.7(12) . . . . ?
C117 C118 C119 Br6 -176.1(9) . . . . ?
C117 C118 C119 C120 2(2) . . . . ?
C118 C119 C120 C121 -6(2) . . . . ?
C119 C120 C121 C116 0(2) . . . . ?
C119 C120 C121 C122 177.1(14) . . . . ?
C120 C121 C122 N11 150.8(14) . . . . ?
C120 C121 C122 C123 -35.5(19) . . . . ?
C121 C116 C117 C118 -12.4(16) . . . . ?
C122 N11 C124 C125 121.3(13) . . . . ?
C124 N11 C122 C121 175.5(12) . . . . ?
C124 N11 C122 C123 2(2) . . . . ?
C124 C125 C128 N12 -73.1(17) . . . . ?
C124 C125 C1E N12 71(4) . . . . ?
C126 C125 C128 N12 177.8(14) . . . . ?
C126 C125 C1E N12 -83(4) . . . . ?
C127 C125 C128 N12 61(2) . . . . ?
C1D C125 C1E N12 162(3) . . . . ?
C129 N12 C128 C125 169.9(15) . . . . ?
C129 N12 C1E C125 65(5) . . . . ?
C130 N12 C128 C125 -95.1(16) . . . . ?
C130 N12 C1E C125 160(3) . . . . ?
C139 C140 C141 C142 -4.6(17) . . . . ?
C139 C144 C145 N13 37.1(17) . . . . ?
C139 C144 C145 C146 -140.1(10) . . . . ?
C140 C139 C144 C143 -12.0(15) . . . . ?
C140 C139 C144 C145 169.3(10) . . . . ?
C140 C141 C142 Br7 175.8(9) . . . . ?
C140 C141 C142 C143 -6.8(18) . . . . ?
C141 C142 C143 C144 8.6(17) . . . . ?
C142 C143 C144 C139 1.1(16) . . . . ?
C142 C143 C144 C145 179.8(10) . . . . ?
C143 C144 C145 N13 -141.5(12) . . . . ?
C143 C144 C145 C146 41.2(15) . . . . ?
C144 C139 C140 C141 13.7(15) . . . . ?
C145 N13 C147 C148 -119.1(12) . . . . ?
C147 N13 C145 C144 -177.7(10) . . . . ?
C147 N13 C145 C146 -0.8(18) . . . . ?
C147 C148 C151 N14 70.2(13) . . . . ?
C149 C148 C151 N14 -179.5(10) . . . . ?
C150 C148 C151 N14 -57.3(15) . . . . ?
C152 N14 C151 C148 -166.9(10) . . . . ?
C153 N14 C151 C148 78.5(12) . . . . ?
C162 C163 C164 C165 0.7(18) . . . . ?
C162 C167 C168 N15 -35.7(16) . . . . ?
C162 C167 C168 C169 149.3(11) . . . . ?
C163 C162 C167 C166 7.6(16) . . . . ?
C163 C162 C167 C168 -172.8(10) . . . . ?
C163 C164 C165 Br8 -178.8(9) . . . . ?
C163 C164 C165 C166 5.0(18) . . . . ?
C164 C165 C166 C167 -4.1(19) . . . . ?
C165 C166 C167 C162 -2.5(18) . . . . ?
C165 C166 C167 C168 177.9(11) . . . . ?
C166 C167 C168 N15 143.9(11) . . . . ?
C166 C167 C168 C169 -31.1(15) . . . . ?
C167 C162 C163 C164 -6.9(17) . . . . ?
C168 N15 C170 C171 115.9(11) . . . . ?
C170 N15 C168 C167 -178.5(9) . . . . ?
C170 N15 C168 C169 -4.0(16) . . . . ?
C170 C171 C1B N16 -67.4(18) . . . . ?
C172 C171 C1B N16 -179.9(16) . . . . ?
C173 C171 C1B N16 63(2) . . . . ?
C175 N16 C1B C171 161.6(16) . . . . ?
C176 N16 C1B C171 -82(2) . . . . ?
C35 C33 C36 N4 66.0(18) . . . . ?
C35A C33 C36A N4 155(2) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 3481 electrons were 
found in a volume of 13905Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.1[H2O], 10[CH2Cl2],9[C6H14], 0.3[H2O], 0.1[H2O] per Asymmetric Unit 
which account for 3380 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 89 3 '0.4 H2O'
2 0.309 0.476 0.050 13635 3463 '40 CH2Cl2,36 C6H14'
3 -0.011 0.903 0.467 24 3 '0.3 H2O'
4 0.010 0.097 0.533 24 3 '0.3 H2O'
5 0.500 0.500 0.500 85 3 '0.4 H2O'
6 0.489 0.596 0.967 24 2 '0.3 H2O'
7 0.510 0.403 0.033 24 2 '0.3 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_(l2ni3)8_sq
_database_code_depnum_ccdc_archive 'CCDC 2243586'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C160 H232 F8 N16 Ni24 O80, 10[C6H14], 3[CH2Cl2], 0.5[H2O]'
_chemical_formula_sum            'C223 H379 Cl6 F8 N16 Ni24 O80.50'
_chemical_formula_weight         6346.14
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.8794(10)
_cell_length_b                   26.4236(10)
_cell_length_c                   43.2603(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.397(2)
_cell_angle_gamma                90
_cell_volume                     28389.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9403
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.301
_cell_measurement_theta_min      2.686
_shelx_estimated_absorpt_T_max   0.649
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.8017.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             13276
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            342711
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.403
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34738
_reflns_number_total             49878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2641
_refine_ls_number_reflns         49878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.063
_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)+(0.0951P)²+342.2578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2130
_refine_ls_wR_factor_ref         0.2430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 O6(H6), O16(H16), O26(H26), O36(H36), O46(H46), O56(H56), O66(H66), O76(H76)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B), C29(H29A,H29B),
 C30(H30A,H30B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C68(H68A,H68B),
  C69(H69A,H69B), C70(H70A,H70B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,
 H90B), C108(H10F,H10G), C109(H10H,H10I), C110(H11D,H11E), C128(H12G,H12H),
 C129(H12I,H12J), C130(H13A,H13B), C148(H14G,H14H), C149(H14I,H14J), C150(H15A,
 H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C22(H22), C23(H23), C25(H25), C27(H27),
 C42(H42), C43(H43), C45(H45), C47(H47), C62(H62), C63(H63), C65(H65), C67(H67),
  C82(H82), C83(H83), C85(H85), C87(H87), C102(H102), C103(H103), C105(H105),
 C107(H107), C122(H122), C123(H123), C125(H125), C127(H127), C142(H142),
 C143(H143), C145(H145), C147(H147)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C71(H71A,
 H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C91(H91A,H91B,H91C), C92(H92A,H92B,
 H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C98(H98A,H98B,H98C),
 C100(H10C,H10D,H10E), C111(H11F,H11G,H11H), C112(H11I,H11J,H11K), C114(H11L,
 H11M,H11N), C116(H11O,H11P,H11Q), C118(H11R,H11S,H11T), C120(H12D,H12E,H12F),
 C131(H13C,H13D,H13E), C132(H13F,H13G,H13H), C134(H13I,H13J,H13K), C136(H13L,
 H13M,H13N), C138(H13O,H13P,H13Q), C140(H14D,H14E,H14F), C151(H15C,H15D,H15E),
 C152(H15F,H15G,H15H), C154(H15I,H15J,H15K), C156(H15L,H15M,H15N), C158(H15O,
 H15P,H15Q), C160(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55716(4) 0.36253(4) 0.56063(2) 0.0340(2) Uani 1 1 d . . . . .
Ni2 Ni 0.45718(4) 0.31327(4) 0.58164(2) 0.0257(2) Uani 1 1 d . . . . .
Ni3 Ni 0.36253(4) 0.25215(3) 0.60616(2) 0.0240(2) Uani 1 1 d . . . . .
Ni4 Ni 0.28266(4) 0.18146(4) 0.54716(2) 0.0301(2) Uani 1 1 d . . . . .
Ni5 Ni 0.24168(4) 0.23520(4) 0.60234(2) 0.0256(2) Uani 1 1 d . . . . .
Ni6 Ni 0.20778(4) 0.30060(4) 0.65769(2) 0.0249(2) Uani 1 1 d . . . . .
Ni7 Ni 0.08381(4) 0.37400(4) 0.64236(2) 0.0306(2) Uani 1 1 d . . . . .
Ni8 Ni 0.11771(4) 0.31840(4) 0.70091(2) 0.0263(2) Uani 1 1 d . . . . .
Ni9 Ni 0.16081(4) 0.25473(3) 0.75740(2) 0.0248(2) Uani 1 1 d . . . . .
Ni10 Ni 0.06003(4) 0.18163(4) 0.79538(2) 0.0326(2) Uani 1 1 d . . . . .
Ni11 Ni 0.15600(4) 0.23434(4) 0.82638(2) 0.0264(2) Uani 1 1 d . . . . .
Ni12 Ni 0.25395(4) 0.29945(4) 0.85084(2) 0.0250(2) Uani 1 1 d . . . . .
Ni13 Ni 0.23703(4) 0.36893(4) 0.92212(2) 0.0321(2) Uani 1 1 d . . . . .
Ni14 Ni 0.33828(4) 0.31876(4) 0.90356(2) 0.0263(2) Uani 1 1 d . . . . .
Ni15 Ni 0.43398(4) 0.25765(4) 0.88016(2) 0.0258(2) Uani 1 1 d . . . . .
Ni16 Ni 0.51446(4) 0.19033(4) 0.94010(2) 0.0318(2) Uani 1 1 d . . . . .
Ni17 Ni 0.55500(4) 0.24193(4) 0.88416(2) 0.0278(2) Uani 1 1 d . . . . .
Ni18 Ni 0.58919(4) 0.30529(4) 0.82786(2) 0.0266(2) Uani 1 1 d . . . . .
Ni19 Ni 0.71389(4) 0.37791(4) 0.84258(2) 0.0358(2) Uani 1 1 d . . . . .
Ni20 Ni 0.67974(4) 0.32006(4) 0.78458(2) 0.0288(2) Uani 1 1 d . . . . .
Ni21 Ni 0.63756(4) 0.25558(4) 0.72830(2) 0.0264(2) Uani 1 1 d . . . . .
Ni22 Ni 0.73868(4) 0.18368(4) 0.68973(2) 0.0344(2) Uani 1 1 d . . . . .
Ni23 Ni 0.64131(4) 0.23458(4) 0.65928(2) 0.0263(2) Uani 1 1 d . . . . .
Ni24 Ni 0.54260(4) 0.29756(3) 0.63418(2) 0.0240(2) Uani 1 1 d . . . . .
F1 F 0.5722(3) 0.1468(3) 0.47751(16) 0.075(2) Uani 1 1 d . . . . .
F2 F 0.1889(3) 0.3897(2) 0.47224(13) 0.0718(19) Uani 1 1 d . . . . .
F3 F -0.0635(3) 0.1661(2) 0.61134(16) 0.0712(18) Uani 1 1 d . . . . .
F4 F -0.0699(3) 0.3849(3) 0.8510(3) 0.110(3) Uani 1 1 d . . . . .
F5 F 0.2198(3) 0.1577(2) 1.00987(15) 0.0707(18) Uani 1 1 d . . . . .
F6 F 0.6064(3) 0.4025(2) 1.01196(13) 0.0663(17) Uani 1 1 d . . . . .
F7 F 0.8593(3) 0.1660(3) 0.87294(16) 0.0743(19) Uani 1 1 d . . . . .
F8 F 0.8632(3) 0.3929(3) 0.6403(2) 0.087(2) Uani 1 1 d . . . . .
O1 O 0.5044(2) 0.3076(2) 0.54489(12) 0.0324(12) Uani 1 1 d . . . . .
O2 O 0.5011(2) 0.4181(2) 0.54989(15) 0.0426(15) Uani 1 1 d . . . . .
O3 O 0.4267(2) 0.3801(2) 0.56620(13) 0.0371(13) Uani 1 1 d . . . . .
O4 O 0.4952(2) 0.25091(18) 0.60317(11) 0.0261(11) Uani 1 1 d . . . . .
O5 O 0.4243(2) 0.20016(19) 0.61051(12) 0.0278(11) Uani 1 1 d . . . . .
O6 O 0.5229(2) 0.3489(2) 0.60171(12) 0.0305(12) Uani 1 1 d . . . . .
H6 H 0.512196 0.381451 0.611430 0.037 Uiso 1 1 calc R U . . .
O7 O 0.3895(2) 0.27419(19) 0.56450(11) 0.0279(11) Uani 1 1 d . . . . .
O8 O 0.41001(19) 0.31457(18) 0.62084(11) 0.0250(11) Uani 1 1 d . . . . .
O9 O 0.3306(2) 0.2389(2) 0.53009(12) 0.0335(12) Uani 1 1 d . . . . .
O10 O 0.4774(2) 0.31977(19) 0.65748(11) 0.0286(11) Uani 1 1 d . . . . .
O11 O 0.2267(2) 0.2359(2) 0.55551(11) 0.0299(12) Uani 1 1 d . . . . .
O12 O 0.2359(2) 0.1253(2) 0.56446(13) 0.0369(13) Uani 1 1 d . . . . .
O13 O 0.2034(2) 0.1679(2) 0.60451(12) 0.0322(12) Uani 1 1 d . . . . .
O14 O 0.2922(2) 0.29849(19) 0.60164(12) 0.0276(11) Uani 1 1 d . . . . .
O15 O 0.2555(2) 0.3503(2) 0.63548(12) 0.0297(12) Uani 1 1 d . . . . .
O16 O 0.3105(2) 0.19897(19) 0.59139(11) 0.0273(11) Uani 1 1 d . . . . .
H16 H 0.315826 0.167488 0.604023 0.033 Uiso 1 1 calc R U . . .
O17 O 0.17597(19) 0.2768(2) 0.61562(11) 0.0271(11) Uani 1 1 d . . . . .
O18 O 0.2586(2) 0.23725(18) 0.65036(11) 0.0254(11) Uani 1 1 d . . . . .
O19 O 0.0982(2) 0.3175(2) 0.60964(13) 0.0368(13) Uani 1 1 d . . . . .
O20 O 0.3479(2) 0.2333(2) 0.65073(12) 0.0304(12) Uani 1 1 d . . . . .
O21 O 0.0536(2) 0.3174(2) 0.66898(12) 0.0331(12) Uani 1 1 d . . . . .
O22 O 0.0702(2) 0.4285(2) 0.67429(13) 0.0372(13) Uani 1 1 d . . . . .
O23 O 0.0937(2) 0.3854(2) 0.71807(13) 0.0379(13) Uani 1 1 d . . . . .
O24 O 0.15204(19) 0.25499(18) 0.68110(11) 0.0252(11) Uani 1 1 d . . . . .
O25 O 0.1675(2) 0.20390(19) 0.72200(12) 0.0306(12) Uani 1 1 d . . . . .
O26 O 0.1546(2) 0.3545(2) 0.66620(12) 0.0299(11) Uani 1 1 d . . . . .
H26 H 0.173547 0.385543 0.674383 0.036 Uiso 1 1 calc R U . . .
O27 O 0.0881(2) 0.2777(2) 0.73730(12) 0.0314(12) Uani 1 1 d . . . . .
O28 O 0.18638(19) 0.31776(19) 0.73154(11) 0.0266(11) Uani 1 1 d . . . . .
O29 O 0.0291(2) 0.2403(2) 0.76626(13) 0.0363(13) Uani 1 1 d . . . . .
O30 O 0.25019(19) 0.3216(2) 0.69768(11) 0.0279(11) Uani 1 1 d . . . . .
O31 O 0.0747(2) 0.2353(2) 0.82916(12) 0.0332(12) Uani 1 1 d . . . . .
O32 O 0.0896(2) 0.1250(2) 0.82428(14) 0.0401(14) Uani 1 1 d . . . . .
O33 O 0.1600(2) 0.1658(2) 0.84752(13) 0.0336(12) Uani 1 1 d . . . . .
O34 O 0.1521(2) 0.2986(2) 0.79813(11) 0.0290(11) Uani 1 1 d . . . . .
O35 O 0.2116(2) 0.3502(2) 0.82305(12) 0.0306(12) Uani 1 1 d . . . . .
O36 O 0.1363(2) 0.20011(19) 0.78491(11) 0.0291(11) Uani 1 1 d . . . . .
H36 H 0.158328 0.168865 0.782586 0.035 Uiso 1 1 calc R U . . .
O37 O 0.1830(2) 0.2738(2) 0.86593(12) 0.0298(11) Uani 1 1 d . . . . .
O38 O 0.23967(19) 0.23642(19) 0.82108(11) 0.0258(11) Uani 1 1 d . . . . .
O39 O 0.1813(2) 0.3097(2) 0.91258(12) 0.0316(12) Uani 1 1 d . . . . .
O40 O 0.2386(2) 0.23503(19) 0.76949(12) 0.0274(11) Uani 1 1 d . . . . .
O41 O 0.2892(2) 0.3153(2) 0.93978(11) 0.0321(12) Uani 1 1 d . . . . .
O42 O 0.2927(2) 0.4247(2) 0.93388(14) 0.0406(14) Uani 1 1 d . . . . .
O43 O 0.3674(2) 0.3867(2) 0.91867(13) 0.0342(12) Uani 1 1 d . . . . .
O44 O 0.3016(2) 0.25519(19) 0.88312(11) 0.0269(11) Uani 1 1 d . . . . .
O45 O 0.3727(2) 0.20540(19) 0.87663(12) 0.0300(12) Uani 1 1 d . . . . .
O46 O 0.2727(2) 0.35306(19) 0.88224(11) 0.0262(11) Uani 1 1 d . . . . .
H46 H 0.283457 0.384992 0.871843 0.031 Uiso 1 1 calc R U . . .
O47 O 0.4064(2) 0.28085(19) 0.92148(11) 0.0262(11) Uani 1 1 d . . . . .
O48 O 0.38592(19) 0.31873(19) 0.86462(11) 0.0248(11) Uani 1 1 d . . . . .
O49 O 0.4660(2) 0.2487(2) 0.95641(12) 0.0343(13) Uani 1 1 d . . . . .
O50 O 0.3190(2) 0.3212(2) 0.82742(11) 0.0289(11) Uani 1 1 d . . . . .
O51 O 0.5694(2) 0.2449(2) 0.93081(12) 0.0341(13) Uani 1 1 d . . . . .
O52 O 0.5613(2) 0.1339(2) 0.92390(14) 0.0416(14) Uani 1 1 d . . . . .
O53 O 0.5932(2) 0.1751(2) 0.88315(13) 0.0370(13) Uani 1 1 d . . . . .
O54 O 0.5042(2) 0.30493(18) 0.88373(11) 0.0266(11) Uani 1 1 d . . . . .
O55 O 0.5407(2) 0.3559(2) 0.84933(12) 0.0323(12) Uani 1 1 d . . . . .
O56 O 0.4868(2) 0.20541(19) 0.89553(12) 0.0287(11) Uani 1 1 d . . . . .
H56 H 0.481784 0.173362 0.883402 0.034 Uiso 1 1 calc R U . . .
O57 O 0.6202(2) 0.2828(2) 0.86997(12) 0.0332(12) Uani 1 1 d . . . . .
O58 O 0.5387(2) 0.24251(19) 0.83596(12) 0.0290(11) Uani 1 1 d . . . . .
O59 O 0.6974(2) 0.3253(2) 0.87678(13) 0.0383(13) Uani 1 1 d . . . . .
O60 O 0.4491(2) 0.2364(2) 0.83570(11) 0.0285(11) Uani 1 1 d . . . . .
O61 O 0.7426(2) 0.3198(2) 0.81736(13) 0.0356(13) Uani 1 1 d . . . . .
O62 O 0.7340(3) 0.4286(2) 0.80959(14) 0.0476(16) Uani 1 1 d . . . . .
O63 O 0.7074(2) 0.3849(2) 0.76688(13) 0.0401(14) Uani 1 1 d . . . . .
O64 O 0.6445(2) 0.25806(19) 0.80486(11) 0.0281(11) Uani 1 1 d . . . . .
O65 O 0.6315(2) 0.2062(2) 0.76445(12) 0.0313(12) Uani 1 1 d . . . . .
O66 O 0.6435(2) 0.3590(2) 0.81849(12) 0.0316(12) Uani 1 1 d . . . . .
H66 H 0.625103 0.389957 0.809772 0.038 Uiso 1 1 calc R U . . .
O67 O 0.7100(2) 0.2789(2) 0.74831(12) 0.0329(12) Uani 1 1 d . . . . .
O68 O 0.6117(2) 0.31868(19) 0.75342(11) 0.0269(11) Uani 1 1 d . . . . .
O69 O 0.7686(2) 0.2421(2) 0.71840(14) 0.0411(14) Uani 1 1 d . . . . .
O70 O 0.5474(2) 0.3245(2) 0.78755(12) 0.0306(12) Uani 1 1 d . . . . .
O71 O 0.7225(2) 0.2368(2) 0.65604(13) 0.0361(13) Uani 1 1 d . . . . .
O72 O 0.7088(2) 0.1257(2) 0.66152(14) 0.0428(14) Uani 1 1 d . . . . .
O73 O 0.6373(2) 0.1661(2) 0.63860(13) 0.0372(13) Uani 1 1 d . . . . .
O74 O 0.6444(2) 0.2987(2) 0.68709(11) 0.0290(11) Uani 1 1 d . . . . .
O75 O 0.5853(2) 0.34956(19) 0.66122(12) 0.0311(12) Uani 1 1 d . . . . .
O76 O 0.6624(2) 0.20080(19) 0.70073(11) 0.0286(11) Uani 1 1 d . . . . .
H76 H 0.640913 0.169230 0.703317 0.034 Uiso 1 1 calc R U . . .
O77 O 0.6131(2) 0.2724(2) 0.61914(11) 0.0284(11) Uani 1 1 d . . . . .
O78 O 0.55821(19) 0.23609(18) 0.66511(11) 0.0241(10) Uani 1 1 d . . . . .
O79 O 0.6130(2) 0.3043(2) 0.57111(12) 0.0341(12) Uani 1 1 d . . . . .
O80 O 0.5600(2) 0.23509(19) 0.71675(11) 0.0270(11) Uani 1 1 d . . . . .
N1 N 0.5824(3) 0.3648(3) 0.51633(18) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.6104(3) 0.4223(3) 0.5768(2) 0.0481(19) Uani 1 1 d . . . . .
N3 N 0.2438(3) 0.1747(3) 0.50422(16) 0.0415(18) Uani 1 1 d . . . . .
N4 N 0.3400(3) 0.1225(3) 0.53768(17) 0.0388(16) Uani 1 1 d . . . . .
N5 N 0.0073(3) 0.3811(3) 0.62309(17) 0.0398(17) Uani 1 1 d . . . . .
N6 N 0.1149(3) 0.4335(3) 0.61393(17) 0.0466(19) Uani 1 1 d . . . . .
N7 N -0.0162(3) 0.1752(3) 0.81098(17) 0.0403(17) Uani 1 1 d . . . . .
N8 N 0.0467(3) 0.1237(3) 0.75987(17) 0.0442(18) Uani 1 1 d . . . . .
N9 N 0.2084(3) 0.3729(3) 0.96542(16) 0.0413(17) Uani 1 1 d . . . . .
N10 N 0.1864(3) 0.4275(3) 0.90250(18) 0.0423(17) Uani 1 1 d . . . . .
N11 N 0.5536(3) 0.1850(3) 0.98307(16) 0.0406(17) Uani 1 1 d . . . . .
N12 N 0.4576(3) 0.1313(3) 0.95095(17) 0.0414(17) Uani 1 1 d . . . . .
N13 N 0.7900(3) 0.3819(3) 0.86402(17) 0.0455(19) Uani 1 1 d . . . . .
N14 N 0.6818(3) 0.4416(3) 0.86777(18) 0.049(2) Uani 1 1 d . . . . .
N15 N 0.8138(3) 0.1785(3) 0.67289(17) 0.0430(18) Uani 1 1 d . . . . .
N16 N 0.7559(4) 0.1260(3) 0.72525(18) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.5218(3) 0.2691(3) 0.52913(18) 0.0360(19) Uani 1 1 d . . . . .
C2 C 0.5012(4) 0.2205(4) 0.5321(2) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.473588 0.215392 0.546078 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5190(4) 0.1792(4) 0.5158(2) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.505426 0.146193 0.519127 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5565(4) 0.1875(5) 0.4948(2) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.5772(4) 0.2340(4) 0.4890(2) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.602262 0.238256 0.473476 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5606(3) 0.2760(3) 0.50660(18) 0.0373(19) Uani 1 1 d . . . . .
C7 C 0.5821(4) 0.3264(4) 0.4993(2) 0.050(2) Uani 1 1 d . . . . .
H7 H 0.597085 0.330061 0.479701 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5977(5) 0.4128(4) 0.5019(3) 0.061(3) Uani 1 1 d . . . . .
H8A H 0.565170 0.433834 0.497712 0.073 Uiso 1 1 calc R U . . .
H8B H 0.613347 0.405566 0.481824 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6384(5) 0.4420(4) 0.5225(3) 0.073(4) Uani 1 1 d . . . . .
H9A H 0.651085 0.471333 0.510712 0.088 Uiso 1 1 calc R U . . .
H9B H 0.669813 0.419879 0.527450 0.088 Uiso 1 1 calc R U . . .
C10 C 0.6170(5) 0.4616(4) 0.5533(3) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.642253 0.487533 0.562085 0.079 Uiso 1 1 calc R U . . .
H10B H 0.581830 0.478267 0.548700 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5882(5) 0.4483(4) 0.6036(3) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.552853 0.462591 0.597452 0.095 Uiso 1 1 calc R U . . .
H11B H 0.612658 0.475473 0.610793 0.095 Uiso 1 1 calc R U . . .
H11C H 0.584449 0.423860 0.620433 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6638(5) 0.4024(5) 0.5867(3) 0.077(4) Uani 1 1 d . . . . .
H12A H 0.660781 0.380804 0.604883 0.116 Uiso 1 1 calc R U . . .
H12B H 0.688211 0.430648 0.591904 0.116 Uiso 1 1 calc R U . . .
H12C H 0.677931 0.382594 0.569825 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4510(4) 0.4162(3) 0.5536(2) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.4177(5) 0.4611(5) 0.5419(4) 0.085(4) Uani 1 1 d . . . . .
H14A H 0.380430 0.450322 0.537226 0.127 Uiso 1 1 calc R U . . .
H14B H 0.432635 0.474310 0.523018 0.127 Uiso 1 1 calc R U . . .
H14C H 0.418672 0.487567 0.557737 0.127 Uiso 1 1 calc R U . . .
C15 C 0.4738(3) 0.2080(3) 0.60834(15) 0.0284(17) Uani 1 1 d . . . . .
C16 C 0.5111(3) 0.1627(3) 0.61084(19) 0.0317(17) Uani 1 1 d . . . . .
H16A H 0.490035 0.132105 0.614367 0.047 Uiso 1 1 calc R U . . .
H16B H 0.537716 0.167614 0.628188 0.047 Uiso 1 1 calc R U . . .
H16C H 0.529577 0.159059 0.591587 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3644(3) 0.2711(3) 0.53762(17) 0.0285(16) Uani 1 1 d . . . . .
C18 C 0.3778(4) 0.3096(4) 0.5136(2) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.365992 0.343179 0.519980 0.080 Uiso 1 1 calc R U . . .
H18B H 0.359330 0.300717 0.493654 0.080 Uiso 1 1 calc R U . . .
H18C H 0.416787 0.309979 0.511373 0.080 Uiso 1 1 calc R U . . .
C19 C 0.4295(3) 0.3226(3) 0.64852(18) 0.0302(17) Uani 1 1 d . . . . .
C20 C 0.3900(3) 0.3391(3) 0.67228(19) 0.0374(19) Uani 1 1 d . . . . .
H20A H 0.392731 0.375736 0.675444 0.056 Uiso 1 1 calc R U . . .
H20B H 0.398588 0.321646 0.691942 0.056 Uiso 1 1 calc R U . . .
H20C H 0.353225 0.330443 0.664678 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2180(3) 0.2733(3) 0.53518(19) 0.0337(18) Uani 1 1 d . . . . .
C22 C 0.2079(3) 0.3223(4) 0.54481(18) 0.039(2) Uani 1 1 d . . . . .
H22 H 0.206654 0.329106 0.566317 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1998(4) 0.3611(4) 0.5239(2) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.194417 0.394639 0.531053 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1996(4) 0.3515(4) 0.4930(2) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.2057(4) 0.3038(4) 0.48207(18) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.202952 0.297674 0.460404 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2164(3) 0.2632(3) 0.50308(17) 0.0362(19) Uani 1 1 d . . . . .
C27 C 0.2209(4) 0.2126(4) 0.4907(2) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.205271 0.207059 0.470436 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2373(4) 0.1250(4) 0.4891(2) 0.051(3) Uani 1 1 d . . . . .
H28A H 0.220866 0.129711 0.467853 0.062 Uiso 1 1 calc R U . . .
H28B H 0.212506 0.103974 0.500723 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2913(5) 0.0972(4) 0.4873(2) 0.060(3) Uani 1 1 d . . . . .
H29A H 0.285593 0.066590 0.474363 0.071 Uiso 1 1 calc R U . . .
H29B H 0.316718 0.119467 0.476986 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3167(4) 0.0816(3) 0.5184(2) 0.045(2) Uani 1 1 d . . . . .
H30A H 0.288960 0.064374 0.530132 0.054 Uiso 1 1 calc R U . . .
H30B H 0.345317 0.056599 0.514979 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3606(4) 0.1003(4) 0.5674(2) 0.055(3) Uani 1 1 d . . . . .
H31A H 0.376801 0.126875 0.580654 0.082 Uiso 1 1 calc R U . . .
H31B H 0.387784 0.074586 0.563460 0.082 Uiso 1 1 calc R U . . .
H31C H 0.330804 0.084522 0.577692 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3872(4) 0.1429(4) 0.5232(3) 0.072(4) Uani 1 1 d . . . . .
H32A H 0.375486 0.161964 0.504586 0.108 Uiso 1 1 calc R U . . .
H32B H 0.410564 0.114938 0.517525 0.108 Uiso 1 1 calc R U . . .
H32C H 0.407104 0.165331 0.537831 0.108 Uiso 1 1 calc R U . . .
C33 C 0.2071(3) 0.1295(3) 0.58734(19) 0.0367(19) Uani 1 1 d . . . . .
C34 C 0.1751(5) 0.0834(4) 0.5953(3) 0.071(4) Uani 1 1 d . . . . .
H34A H 0.167345 0.084604 0.617226 0.106 Uiso 1 1 calc R U . . .
H34B H 0.195885 0.052889 0.591277 0.106 Uiso 1 1 calc R U . . .
H34C H 0.141200 0.082883 0.582541 0.106 Uiso 1 1 calc R U . . .
C35 C 0.2849(3) 0.3415(3) 0.61351(17) 0.0288(16) Uani 1 1 d . . . . .
C36 C 0.3116(3) 0.3863(3) 0.5990(2) 0.0377(19) Uani 1 1 d . . . . .
H36A H 0.307115 0.416440 0.611835 0.057 Uiso 1 1 calc R U . . .
H36B H 0.294880 0.392287 0.578229 0.057 Uiso 1 1 calc R U . . .
H36C H 0.350032 0.379362 0.597533 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1277(3) 0.2807(3) 0.60480(16) 0.0277(16) Uani 1 1 d . . . . .
C38 C 0.1044(3) 0.2385(4) 0.5848(2) 0.043(2) Uani 1 1 d . . . . .
H38A H 0.129599 0.229793 0.569062 0.064 Uiso 1 1 calc R U . . .
H38B H 0.070133 0.249522 0.574637 0.064 Uiso 1 1 calc R U . . .
H38C H 0.098330 0.208823 0.597698 0.064 Uiso 1 1 calc R U . . .
C39 C 0.3046(3) 0.2305(3) 0.66396(16) 0.0275(16) Uani 1 1 d . . . . .
C40 C 0.3085(3) 0.2162(4) 0.69794(18) 0.039(2) Uani 1 1 d . . . . .
H40A H 0.272456 0.216104 0.705872 0.058 Uiso 1 1 calc R U . . .
H40B H 0.331152 0.240945 0.709529 0.058 Uiso 1 1 calc R U . . .
H40C H 0.324549 0.182491 0.700396 0.058 Uiso 1 1 calc R U . . .
C41 C 0.0247(3) 0.2817(3) 0.65486(19) 0.0355(19) Uani 1 1 d . . . . .
C42 C 0.0273(3) 0.2308(3) 0.6663(2) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.049415 0.223111 0.684330 0.049 Uiso 1 1 calc R U . . .
C43 C -0.0016(4) 0.1933(4) 0.6516(2) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.001338 0.159530 0.659029 0.058 Uiso 1 1 calc R U . . .
C44 C -0.0355(4) 0.2044(4) 0.6257(3) 0.051(3) Uani 1 1 d . . . . .
C45 C -0.0396(3) 0.2520(4) 0.6144(2) 0.046(2) Uani 1 1 d . . . . .
H45 H -0.061841 0.258604 0.596242 0.056 Uiso 1 1 calc R U . . .
C46 C -0.0115(4) 0.2913(4) 0.6293(2) 0.045(2) Uani 1 1 d . . . . .
C47 C -0.0230(4) 0.3429(4) 0.6183(2) 0.050(2) Uani 1 1 d . . . . .
H47 H -0.056006 0.348200 0.606566 0.060 Uiso 1 1 calc R U . . .
C48 C -0.0139(4) 0.4305(4) 0.6141(2) 0.052(2) Uani 1 1 d . . . . .
H48A H -0.018773 0.450712 0.632958 0.062 Uiso 1 1 calc R U . . .
H48B H -0.049694 0.426067 0.603179 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0226(5) 0.4596(4) 0.5931(2) 0.063(3) Uani 1 1 d . . . . .
H49A H 0.029392 0.438285 0.574866 0.076 Uiso 1 1 calc R U . . .
H49B H 0.003472 0.490392 0.585413 0.076 Uiso 1 1 calc R U . . .
C50 C 0.0753(4) 0.4747(3) 0.6085(2) 0.047(2) Uani 1 1 d . . . . .
H50A H 0.091540 0.500950 0.595615 0.057 Uiso 1 1 calc R U . . .
H50B H 0.068443 0.490392 0.628647 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1628(4) 0.4551(4) 0.6299(2) 0.052(2) Uani 1 1 d . . . . .
H51A H 0.154156 0.465898 0.650711 0.077 Uiso 1 1 calc R U . . .
H51B H 0.174937 0.484277 0.618251 0.077 Uiso 1 1 calc R U . . .
H51C H 0.191348 0.429524 0.631509 0.077 Uiso 1 1 calc R U . . .
C52 C 0.1320(6) 0.4130(5) 0.5844(3) 0.080(4) Uani 1 1 d . . . . .
H52A H 0.163918 0.391674 0.588300 0.119 Uiso 1 1 calc R U . . .
H52B H 0.140610 0.440928 0.570643 0.119 Uiso 1 1 calc R U . . .
H52C H 0.102781 0.392642 0.574546 0.119 Uiso 1 1 calc R U . . .
C53 C 0.0772(4) 0.4243(3) 0.7037(2) 0.040(2) Uani 1 1 d . . . . .
C54 C 0.0671(5) 0.4706(4) 0.7227(2) 0.061(3) Uani 1 1 d . . . . .
H54A H 0.051894 0.460516 0.742145 0.092 Uiso 1 1 calc R U . . .
H54B H 0.041622 0.492880 0.711088 0.092 Uiso 1 1 calc R U . . .
H54C H 0.101054 0.488621 0.727169 0.092 Uiso 1 1 calc R U . . .
C55 C 0.1608(3) 0.2122(3) 0.69329(17) 0.0293(16) Uani 1 1 d . . . . .
C56 C 0.1624(4) 0.1661(3) 0.67239(18) 0.0347(18) Uani 1 1 d . . . . .
H56A H 0.126018 0.158939 0.663464 0.052 Uiso 1 1 calc R U . . .
H56B H 0.175630 0.136847 0.684524 0.052 Uiso 1 1 calc R U . . .
H56C H 0.186406 0.172670 0.655712 0.052 Uiso 1 1 calc R U . . .
C57 C 0.0403(3) 0.2735(3) 0.74805(18) 0.0319(18) Uani 1 1 d . . . . .
C58 C -0.0014(4) 0.3093(4) 0.7367(2) 0.052(3) Uani 1 1 d . . . . .
H58A H -0.005573 0.307525 0.714077 0.078 Uiso 1 1 calc R U . . .
H58B H 0.009160 0.343729 0.743004 0.078 Uiso 1 1 calc R U . . .
H58C H -0.035627 0.300688 0.745508 0.078 Uiso 1 1 calc R U . . .
C59 C 0.2354(3) 0.3250(3) 0.72491(16) 0.0279(16) Uani 1 1 d . . . . .
C60 C 0.2759(3) 0.3418(4) 0.74953(19) 0.041(2) Uani 1 1 d . . . . .
H60A H 0.311096 0.327424 0.745597 0.061 Uiso 1 1 calc R U . . .
H60B H 0.264883 0.330307 0.769742 0.061 Uiso 1 1 calc R U . . .
H60C H 0.278190 0.378857 0.749442 0.061 Uiso 1 1 calc R U . . .
C61 C 0.0401(4) 0.2708(4) 0.8338(2) 0.043(2) Uani 1 1 d . . . . .
C62 C 0.0568(4) 0.3192(4) 0.8441(2) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.094209 0.325637 0.847557 0.063 Uiso 1 1 calc R U . . .
C63 C 0.0213(5) 0.3572(5) 0.8492(3) 0.069(3) Uani 1 1 d . . . . .
H63 H 0.033623 0.389832 0.855659 0.083 Uiso 1 1 calc R U . . .
C64 C -0.0339(4) 0.3468(4) 0.8448(3) 0.066(3) Uani 1 1 d . . . . .
C65 C -0.0535(4) 0.3013(5) 0.8349(3) 0.068(3) Uani 1 1 d . . . . .
H65 H -0.091147 0.295582 0.832244 0.081 Uiso 1 1 calc R U . . .
C66 C -0.0167(3) 0.2633(4) 0.8289(2) 0.045(2) Uani 1 1 d . . . . .
C67 C -0.0391(4) 0.2139(4) 0.8217(2) 0.053(3) Uani 1 1 d . . . . .
H67 H -0.076048 0.209735 0.825569 0.064 Uiso 1 1 calc R U . . .
C68 C -0.0448(4) 0.1272(4) 0.8098(3) 0.055(3) Uani 1 1 d . . . . .
H68A H -0.082436 0.132712 0.815313 0.065 Uiso 1 1 calc R U . . .
H68B H -0.027546 0.103733 0.825169 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0450(4) 0.1031(4) 0.7775(3) 0.054(3) Uani 1 1 d . . . . .
H69A H -0.070957 0.074699 0.776591 0.065 Uiso 1 1 calc R U . . .
H69B H -0.057953 0.128552 0.762008 0.065 Uiso 1 1 calc R U . . .
C70 C 0.0089(4) 0.0837(4) 0.7687(2) 0.047(2) Uani 1 1 d . . . . .
H70A H 0.025732 0.064501 0.786428 0.057 Uiso 1 1 calc R U . . .
H70B H 0.003183 0.059852 0.751178 0.057 Uiso 1 1 calc R U . . .
C71 C 0.0979(4) 0.0991(3) 0.7544(2) 0.049(2) Uani 1 1 d . . . . .
H71A H 0.121850 0.123345 0.744953 0.073 Uiso 1 1 calc R U . . .
H71B H 0.091487 0.070229 0.740446 0.073 Uiso 1 1 calc R U . . .
H71C H 0.114776 0.087233 0.774131 0.073 Uiso 1 1 calc R U . . .
C72 C 0.0275(5) 0.1461(4) 0.7301(2) 0.061(3) Uani 1 1 d . . . . .
H72A H -0.007709 0.161845 0.732244 0.091 Uiso 1 1 calc R U . . .
H72B H 0.024342 0.119575 0.714277 0.091 Uiso 1 1 calc R U . . .
H72C H 0.053247 0.171789 0.723980 0.091 Uiso 1 1 calc R U . . .
C73 C 0.1299(4) 0.1285(3) 0.8424(2) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.1458(5) 0.0805(4) 0.8609(3) 0.073(4) Uani 1 1 d . . . . .
H74A H 0.184882 0.080207 0.865500 0.110 Uiso 1 1 calc R U . . .
H74B H 0.135234 0.050481 0.848761 0.110 Uiso 1 1 calc R U . . .
H74C H 0.127503 0.080333 0.880377 0.110 Uiso 1 1 calc R U . . .
C75 C 0.1725(3) 0.3424(3) 0.80458(16) 0.0258(16) Uani 1 1 d . . . . .
C76 C 0.1459(4) 0.3884(3) 0.7886(2) 0.041(2) Uani 1 1 d . . . . .
H76A H 0.147379 0.384965 0.766158 0.062 Uiso 1 1 calc R U . . .
H76B H 0.164942 0.419199 0.795559 0.062 Uiso 1 1 calc R U . . .
H76C H 0.108209 0.390489 0.794002 0.062 Uiso 1 1 calc R U . . .
C77 C 0.1666(3) 0.2776(3) 0.89357(17) 0.0271(16) Uani 1 1 d . . . . .
C78 C 0.1266(5) 0.2380(4) 0.9031(2) 0.057(3) Uani 1 1 d . . . . .
H78A H 0.141422 0.220161 0.921599 0.086 Uiso 1 1 calc R U . . .
H78B H 0.119854 0.213749 0.886225 0.086 Uiso 1 1 calc R U . . .
H78C H 0.092807 0.254574 0.907788 0.086 Uiso 1 1 calc R U . . .
C79 C 0.2629(3) 0.2300(3) 0.79565(19) 0.0314(17) Uani 1 1 d . . . . .
C80 C 0.3207(3) 0.2137(4) 0.7969(2) 0.040(2) Uani 1 1 d . . . . .
H80A H 0.339309 0.226580 0.815863 0.061 Uiso 1 1 calc R U . . .
H80B H 0.338029 0.227190 0.778835 0.061 Uiso 1 1 calc R U . . .
H80C H 0.322656 0.176641 0.796677 0.061 Uiso 1 1 calc R U . . .
C81 C 0.2730(4) 0.2776(3) 0.95659(17) 0.0349(19) Uani 1 1 d . . . . .
C82 C 0.2938(3) 0.2288(3) 0.95492(19) 0.040(2) Uani 1 1 d . . . . .
H82 H 0.321303 0.222732 0.941045 0.047 Uiso 1 1 calc R U . . .
C83 C 0.2769(4) 0.1892(4) 0.9721(2) 0.048(2) Uani 1 1 d . . . . .
H83 H 0.292144 0.156442 0.970162 0.058 Uiso 1 1 calc R U . . .
C84 C 0.2372(4) 0.1977(4) 0.9923(2) 0.048(2) Uani 1 1 d . . . . .
C85 C 0.2151(4) 0.2442(4) 0.99630(19) 0.040(2) Uani 1 1 d . . . . .
H85 H 0.188985 0.249042 1.011161 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2316(3) 0.2853(3) 0.97809(18) 0.0359(19) Uani 1 1 d . . . . .
C87 C 0.2074(4) 0.3337(4) 0.9826(2) 0.044(2) Uani 1 1 d . . . . .
H87 H 0.188025 0.337102 1.000717 0.053 Uiso 1 1 calc R U . . .
C88 C 0.1848(4) 0.4201(4) 0.9768(3) 0.059(3) Uani 1 1 d . . . . .
H88A H 0.213915 0.444729 0.981851 0.071 Uiso 1 1 calc R U . . .
H88B H 0.166613 0.412783 0.996072 0.071 Uiso 1 1 calc R U . . .
C89 C 0.1450(4) 0.4430(4) 0.9536(3) 0.057(3) Uani 1 1 d . . . . .
H89A H 0.124803 0.469897 0.963785 0.069 Uiso 1 1 calc R U . . .
H89B H 0.118856 0.416667 0.946340 0.069 Uiso 1 1 calc R U . . .
C90 C 0.1714(4) 0.4660(4) 0.9249(3) 0.056(3) Uani 1 1 d . . . . .
H90A H 0.145861 0.490126 0.914470 0.067 Uiso 1 1 calc R U . . .
H90B H 0.203961 0.485173 0.932124 0.067 Uiso 1 1 calc R U . . .
C91 C 0.2136(4) 0.4552(3) 0.8778(2) 0.049(2) Uani 1 1 d . . . . .
H91A H 0.247823 0.469049 0.886300 0.074 Uiso 1 1 calc R U . . .
H91B H 0.190357 0.482808 0.869869 0.074 Uiso 1 1 calc R U . . .
H91C H 0.220363 0.431813 0.860814 0.074 Uiso 1 1 calc R U . . .
C92 C 0.1371(4) 0.4068(4) 0.8866(3) 0.055(3) Uani 1 1 d . . . . .
H92A H 0.146925 0.384681 0.869621 0.082 Uiso 1 1 calc R U . . .
H92B H 0.114742 0.434700 0.878204 0.082 Uiso 1 1 calc R U . . .
H92C H 0.116981 0.387358 0.901316 0.082 Uiso 1 1 calc R U . . .
C93 C 0.3427(4) 0.4216(3) 0.9311(2) 0.040(2) Uani 1 1 d . . . . .
C94 C 0.3770(5) 0.4644(4) 0.9435(3) 0.067(3) Uani 1 1 d . . . . .
H94A H 0.410786 0.450946 0.952993 0.101 Uiso 1 1 calc R U . . .
H94B H 0.357783 0.482855 0.959106 0.101 Uiso 1 1 calc R U . . .
H94C H 0.384813 0.487305 0.926556 0.101 Uiso 1 1 calc R U . . .
C95 C 0.3238(3) 0.2120(3) 0.87862(16) 0.0268(16) Uani 1 1 d . . . . .
C96 C 0.2869(3) 0.1664(3) 0.87700(19) 0.0334(18) Uani 1 1 d . . . . .
H96A H 0.252401 0.175303 0.885414 0.050 Uiso 1 1 calc R U . . .
H96B H 0.303578 0.138645 0.889144 0.050 Uiso 1 1 calc R U . . .
H96C H 0.280726 0.155705 0.855383 0.050 Uiso 1 1 calc R U . . .
C97 C 0.4314(3) 0.2792(3) 0.94831(18) 0.0316(17) Uani 1 1 d . . . . .
C98 C 0.4160(4) 0.3176(4) 0.9726(2) 0.043(2) Uani 1 1 d . . . . .
H98A H 0.431471 0.350637 0.967917 0.065 Uiso 1 1 calc R U . . .
H98B H 0.429824 0.306380 0.993096 0.065 Uiso 1 1 calc R U . . .
H98C H 0.376653 0.320461 0.972240 0.065 Uiso 1 1 calc R U . . .
C99 C 0.3669(3) 0.3249(3) 0.83630(17) 0.0293(17) Uani 1 1 d . . . . .
C100 C 0.4061(3) 0.3404(3) 0.81293(19) 0.0372(19) Uani 1 1 d . . . . .
H10C H 0.401902 0.376613 0.808422 0.056 Uiso 1 1 calc R U . . .
H10D H 0.399183 0.320947 0.793838 0.056 Uiso 1 1 calc R U . . .
H10E H 0.442955 0.333883 0.821302 0.056 Uiso 1 1 calc R U . . .
C101 C 0.5785(3) 0.2832(3) 0.95053(18) 0.0337(18) Uani 1 1 d . . . . .
C102 C 0.5883(3) 0.3322(4) 0.94019(19) 0.040(2) Uani 1 1 d . . . . .
H102 H 0.589613 0.338137 0.918591 0.048 Uiso 1 1 calc R U . . .
C103 C 0.5960(4) 0.3727(4) 0.9605(2) 0.046(2) Uani 1 1 d . . . . .
H103 H 0.600625 0.406038 0.952876 0.055 Uiso 1 1 calc R U . . .
C104 C 0.5969(5) 0.3635(4) 0.9919(2) 0.055(3) Uani 1 1 d . . . . .
C105 C 0.5896(4) 0.3162(4) 1.00361(19) 0.047(2) Uani 1 1 d . . . . .
H105 H 0.591022 0.311053 1.025378 0.056 Uiso 1 1 calc R U . . .
C106 C 0.5798(3) 0.2744(4) 0.9829(2) 0.041(2) Uani 1 1 d . . . . .
C107 C 0.5756(4) 0.2241(4) 0.9961(2) 0.046(2) Uani 1 1 d . . . . .
H107 H 0.590660 0.219734 1.016619 0.055 Uiso 1 1 calc R U . . .
C108 C 0.5599(4) 0.1362(4) 0.9989(2) 0.055(3) Uani 1 1 d . . . . .
H10F H 0.575359 0.141963 1.020270 0.066 Uiso 1 1 calc R U . . .
H10G H 0.585710 0.115111 0.988015 0.066 Uiso 1 1 calc R U . . .
C109 C 0.5075(5) 0.1078(5) 1.0004(3) 0.064(3) Uani 1 1 d . . . . .
H10H H 0.514006 0.077481 1.013545 0.077 Uiso 1 1 calc R U . . .
H10I H 0.481702 0.129625 1.010723 0.077 Uiso 1 1 calc R U . . .
C110 C 0.4818(4) 0.0911(4) 0.9697(2) 0.052(2) Uani 1 1 d . . . . .
H11D H 0.509465 0.074166 0.957832 0.062 Uiso 1 1 calc R U . . .
H11E H 0.453721 0.065672 0.973594 0.062 Uiso 1 1 calc R U . . .
C111 C 0.4369(4) 0.1081(4) 0.9206(3) 0.058(3) Uani 1 1 d . . . . .
H11F H 0.416155 0.133360 0.908421 0.087 Uiso 1 1 calc R U . . .
H11G H 0.413717 0.079140 0.924762 0.087 Uiso 1 1 calc R U . . .
H11H H 0.467359 0.096633 0.909099 0.087 Uiso 1 1 calc R U . . .
C112 C 0.4114(4) 0.1535(4) 0.9657(3) 0.069(3) Uani 1 1 d . . . . .
H11I H 0.423889 0.170037 0.985066 0.103 Uiso 1 1 calc R U . . .
H11J H 0.385610 0.126822 0.970019 0.103 Uiso 1 1 calc R U . . .
H11K H 0.393956 0.178585 0.951705 0.103 Uiso 1 1 calc R U . . .
C113 C 0.5902(3) 0.1376(3) 0.9007(2) 0.0383(19) Uani 1 1 d . . . . .
C114 C 0.6227(6) 0.0912(4) 0.8933(3) 0.075(4) Uani 1 1 d . . . . .
H11L H 0.637042 0.095149 0.872855 0.112 Uiso 1 1 calc R U . . .
H11M H 0.599608 0.061223 0.893425 0.112 Uiso 1 1 calc R U . . .
H11N H 0.652600 0.087333 0.908965 0.112 Uiso 1 1 calc R U . . .
C115 C 0.5116(3) 0.3476(3) 0.87131(16) 0.0293(17) Uani 1 1 d . . . . .
C116 C 0.4833(3) 0.3931(3) 0.88499(19) 0.0346(18) Uani 1 1 d . . . . .
H11O H 0.502857 0.403625 0.904242 0.052 Uiso 1 1 calc R U . . .
H11P H 0.446348 0.383745 0.889333 0.052 Uiso 1 1 calc R U . . .
H11Q H 0.482421 0.421169 0.870139 0.052 Uiso 1 1 calc R U . . .
C117 C 0.6687(3) 0.2889(3) 0.88184(16) 0.0285(17) Uani 1 1 d . . . . .
C118 C 0.6918(4) 0.2461(4) 0.9019(2) 0.048(2) Uani 1 1 d . . . . .
H11R H 0.664986 0.235025 0.916177 0.072 Uiso 1 1 calc R U . . .
H11S H 0.724153 0.257923 0.913823 0.072 Uiso 1 1 calc R U . . .
H11T H 0.701253 0.217663 0.888733 0.072 Uiso 1 1 calc R U . . .
C119 C 0.4928(3) 0.2348(3) 0.82237(17) 0.0305(17) Uani 1 1 d . . . . .
C120 C 0.4898(4) 0.2200(4) 0.7891(2) 0.047(2) Uani 1 1 d . . . . .
H12D H 0.523748 0.228494 0.780001 0.070 Uiso 1 1 calc R U . . .
H12E H 0.460136 0.238148 0.778112 0.070 Uiso 1 1 calc R U . . .
H12F H 0.483486 0.183428 0.787375 0.070 Uiso 1 1 calc R U . . .
C121 C 0.7710(3) 0.2836(4) 0.8309(2) 0.0383(19) Uani 1 1 d . . . . .
C122 C 0.7687(3) 0.2327(3) 0.8197(2) 0.040(2) Uani 1 1 d . . . . .
H122 H 0.746332 0.225529 0.801646 0.048 Uiso 1 1 calc R U . . .
C123 C 0.7972(4) 0.1940(4) 0.8337(3) 0.058(3) Uani 1 1 d . . . . .
H123 H 0.794282 0.160517 0.825792 0.070 Uiso 1 1 calc R U . . .
C124 C 0.8304(4) 0.2048(5) 0.8597(2) 0.057(3) Uani 1 1 d . . . . .
C125 C 0.8348(4) 0.2518(4) 0.8717(2) 0.053(3) Uani 1 1 d . . . . .
H125 H 0.857375 0.257878 0.889849 0.064 Uiso 1 1 calc R U . . .
C126 C 0.8057(4) 0.2917(4) 0.8573(2) 0.043(2) Uani 1 1 d . . . . .
C127 C 0.8171(4) 0.3413(4) 0.8691(2) 0.051(2) Uani 1 1 d . . . . .
H127 H 0.848846 0.344529 0.882271 0.061 Uiso 1 1 calc R U . . .
C128 C 0.8116(4) 0.4308(4) 0.8757(2) 0.053(3) Uani 1 1 d . . . . .
H12G H 0.819496 0.452684 0.857975 0.064 Uiso 1 1 calc R U . . .
H12H H 0.845668 0.424882 0.888138 0.064 Uiso 1 1 calc R U . . .
C129 C 0.7726(5) 0.4570(4) 0.8951(3) 0.064(3) Uani 1 1 d . . . . .
H12I H 0.791782 0.484461 0.906771 0.077 Uiso 1 1 calc R U . . .
H12J H 0.759905 0.432538 0.910429 0.077 Uiso 1 1 calc R U . . .
C130 C 0.7244(4) 0.4792(4) 0.8774(2) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.708322 0.505397 0.890347 0.062 Uiso 1 1 calc R U . . .
H13B H 0.736591 0.496128 0.858620 0.062 Uiso 1 1 calc R U . . .
C131 C 0.6412(4) 0.4681(4) 0.8476(2) 0.055(3) Uani 1 1 d . . . . .
H13C H 0.654857 0.472587 0.826952 0.083 Uiso 1 1 calc R U . . .
H13D H 0.633698 0.501353 0.856434 0.083 Uiso 1 1 calc R U . . .
H13E H 0.607935 0.448161 0.845853 0.083 Uiso 1 1 calc R U . . .
C132 C 0.6542(5) 0.4243(5) 0.8950(3) 0.072(3) Uani 1 1 d . . . . .
H13F H 0.623685 0.402672 0.888227 0.107 Uiso 1 1 calc R U . . .
H13G H 0.640991 0.453703 0.906085 0.107 Uiso 1 1 calc R U . . .
H13H H 0.679351 0.405087 0.908698 0.107 Uiso 1 1 calc R U . . .
C133 C 0.7304(4) 0.4211(3) 0.7811(2) 0.045(2) Uani 1 1 d . . . . .
C134 C 0.7561(5) 0.4584(4) 0.7597(3) 0.073(4) Uani 1 1 d . . . . .
H13I H 0.733076 0.488356 0.756972 0.110 Uiso 1 1 calc R U . . .
H13J H 0.760385 0.442445 0.739563 0.110 Uiso 1 1 calc R U . . .
H13K H 0.791511 0.468568 0.768812 0.110 Uiso 1 1 calc R U . . .
C135 C 0.6360(3) 0.2152(3) 0.79289(17) 0.0279(16) Uani 1 1 d . . . . .
C136 C 0.6340(4) 0.1702(3) 0.81421(18) 0.0354(18) Uani 1 1 d . . . . .
H13L H 0.623592 0.139987 0.802138 0.053 Uiso 1 1 calc R U . . .
H13M H 0.607546 0.176401 0.829679 0.053 Uiso 1 1 calc R U . . .
H13N H 0.669585 0.164918 0.824667 0.053 Uiso 1 1 calc R U . . .
C137 C 0.7568(3) 0.2747(3) 0.73758(18) 0.0331(18) Uani 1 1 d . . . . .
C138 C 0.8003(4) 0.3100(4) 0.7495(2) 0.052(2) Uani 1 1 d . . . . .
H13O H 0.799488 0.340724 0.736842 0.079 Uiso 1 1 calc R U . . .
H13P H 0.835347 0.293385 0.748486 0.079 Uiso 1 1 calc R U . . .
H13Q H 0.794426 0.318882 0.771051 0.079 Uiso 1 1 calc R U . . .
C139 C 0.5633(3) 0.3268(3) 0.76047(17) 0.0275(16) Uani 1 1 d . . . . .
C140 C 0.5225(4) 0.3403(4) 0.73494(18) 0.042(2) Uani 1 1 d . . . . .
H14D H 0.519868 0.377237 0.733193 0.063 Uiso 1 1 calc R U . . .
H14E H 0.487368 0.326397 0.739571 0.063 Uiso 1 1 calc R U . . .
H14F H 0.533582 0.326198 0.715367 0.063 Uiso 1 1 calc R U . . .
C141 C 0.7558(4) 0.2737(4) 0.6522(2) 0.044(2) Uani 1 1 d . . . . .
C142 C 0.7385(4) 0.3231(3) 0.6422(2) 0.046(2) Uani 1 1 d . . . . .
H142 H 0.701134 0.329006 0.637947 0.055 Uiso 1 1 calc R U . . .
C143 C 0.7736(4) 0.3618(4) 0.6387(3) 0.056(3) Uani 1 1 d . . . . .
H143 H 0.761141 0.394466 0.632486 0.067 Uiso 1 1 calc R U . . .
C144 C 0.8291(5) 0.3523(5) 0.6445(3) 0.064(3) Uani 1 1 d . . . . .
C145 C 0.8474(4) 0.3081(5) 0.6524(3) 0.061(3) Uani 1 1 d . . . . .
H145 H 0.885181 0.303210 0.655559 0.073 Uiso 1 1 calc R U . . .
C146 C 0.8130(4) 0.2674(4) 0.6563(2) 0.044(2) Uani 1 1 d . . . . .
C147 C 0.8369(4) 0.2179(4) 0.6634(2) 0.052(2) Uani 1 1 d . . . . .
H147 H 0.874337 0.214846 0.660477 0.063 Uiso 1 1 calc R U . . .
C148 C 0.8425(4) 0.1297(4) 0.6723(3) 0.062(3) Uani 1 1 d . . . . .
H14G H 0.879632 0.135508 0.665950 0.075 Uiso 1 1 calc R U . . .
H14H H 0.824087 0.107216 0.656680 0.075 Uiso 1 1 calc R U . . .
C149 C 0.8449(5) 0.1038(5) 0.7035(3) 0.081(4) Uani 1 1 d . . . . .
H14I H 0.869341 0.074334 0.702626 0.097 Uiso 1 1 calc R U . . .
H14J H 0.861205 0.127610 0.719045 0.097 Uiso 1 1 calc R U . . .
C150 C 0.7932(4) 0.0860(4) 0.7146(3) 0.054(2) Uani 1 1 d . . . . .
H15A H 0.801030 0.062233 0.731954 0.064 Uiso 1 1 calc R U . . .
H15B H 0.774121 0.066742 0.697666 0.064 Uiso 1 1 calc R U . . .
C151 C 0.7066(5) 0.1018(4) 0.7324(3) 0.066(3) Uani 1 1 d . . . . .
H15C H 0.683968 0.125887 0.742980 0.099 Uiso 1 1 calc R U . . .
H15D H 0.714586 0.072690 0.745956 0.099 Uiso 1 1 calc R U . . .
H15E H 0.687484 0.090290 0.713239 0.099 Uiso 1 1 calc R U . . .
C152 C 0.7796(6) 0.1492(5) 0.7541(3) 0.078(4) Uani 1 1 d . . . . .
H15F H 0.813614 0.165873 0.749910 0.117 Uiso 1 1 calc R U . . .
H15G H 0.786406 0.122841 0.769807 0.117 Uiso 1 1 calc R U . . .
H15H H 0.754540 0.174233 0.761761 0.117 Uiso 1 1 calc R U . . .
C153 C 0.6677(4) 0.1289(3) 0.6430(2) 0.041(2) Uani 1 1 d . . . . .
C154 C 0.6526(6) 0.0817(5) 0.6250(3) 0.087(5) Uani 1 1 d . . . . .
H15I H 0.674517 0.079278 0.606989 0.130 Uiso 1 1 calc R U . . .
H15J H 0.614432 0.083156 0.618094 0.130 Uiso 1 1 calc R U . . .
H15K H 0.659113 0.052023 0.638294 0.130 Uiso 1 1 calc R U . . .
C155 C 0.6241(3) 0.3423(3) 0.68019(18) 0.0331(18) Uani 1 1 d . . . . .
C156 C 0.6497(3) 0.3876(3) 0.6964(2) 0.0374(19) Uani 1 1 d . . . . .
H15L H 0.686854 0.391276 0.690323 0.056 Uiso 1 1 calc R U . . .
H15M H 0.649790 0.382722 0.718866 0.056 Uiso 1 1 calc R U . . .
H15N H 0.629201 0.418085 0.690557 0.056 Uiso 1 1 calc R U . . .
C157 C 0.6300(3) 0.2738(3) 0.59132(18) 0.0285(16) Uani 1 1 d . . . . .
C158 C 0.6711(5) 0.2354(4) 0.5824(2) 0.058(3) Uani 1 1 d . . . . .
H15O H 0.686964 0.218997 0.601089 0.087 Uiso 1 1 calc R U . . .
H15P H 0.699385 0.252338 0.571464 0.087 Uiso 1 1 calc R U . . .
H15Q H 0.653527 0.209828 0.568827 0.087 Uiso 1 1 calc R U . . .
C159 C 0.5352(3) 0.2297(3) 0.69070(18) 0.0305(17) Uani 1 1 d . . . . .
C160 C 0.4778(3) 0.2147(4) 0.6898(2) 0.044(2) Uani 1 1 d . . . . .
H16D H 0.475168 0.177958 0.692426 0.066 Uiso 1 1 calc R U . . .
H16E H 0.460133 0.224520 0.669887 0.066 Uiso 1 1 calc R U . . .
H16F H 0.460135 0.231705 0.706619 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.9959(14) . ?
Ni1 O1 2.047(6) . ?
Ni1 O2 2.058(6) . ?
Ni1 O6 2.047(5) . ?
Ni1 O79 2.106(6) . ?
Ni1 N1 2.053(7) . ?
Ni1 N2 2.151(8) . ?
Ni2 Ni3 3.0944(13) . ?
Ni2 O1 2.037(5) . ?
Ni2 O3 2.019(5) . ?
Ni2 O4 2.091(5) . ?
Ni2 O6 2.037(5) . ?
Ni2 O7 2.075(5) . ?
Ni2 O8 2.119(5) . ?
Ni3 O5 2.061(5) . ?
Ni3 O7 2.044(5) . ?
Ni3 O8 2.105(5) . ?
Ni3 O14 2.134(5) . ?
Ni3 O16 1.990(5) . ?
Ni3 O20 2.044(5) . ?
Ni4 O9 2.091(6) . ?
Ni4 O11 2.049(5) . ?
Ni4 O12 2.053(6) . ?
Ni4 O16 2.049(5) . ?
Ni4 N3 2.051(7) . ?
Ni4 N4 2.167(7) . ?
Ni5 O11 2.038(5) . ?
Ni5 O13 2.022(5) . ?
Ni5 O14 2.094(5) . ?
Ni5 O16 2.042(5) . ?
Ni5 O17 2.079(5) . ?
Ni5 O18 2.096(5) . ?
Ni6 O15 2.048(5) . ?
Ni6 O17 2.040(5) . ?
Ni6 O18 2.133(5) . ?
Ni6 O24 2.137(5) . ?
Ni6 O26 1.994(5) . ?
Ni6 O30 2.049(5) . ?
Ni7 O19 2.103(6) . ?
Ni7 O21 2.056(6) . ?
Ni7 O22 2.038(6) . ?
Ni7 O26 2.052(5) . ?
Ni7 N5 2.042(7) . ?
Ni7 N6 2.166(8) . ?
Ni8 O21 2.048(5) . ?
Ni8 O23 2.023(6) . ?
Ni8 O24 2.088(5) . ?
Ni8 O26 2.042(5) . ?
Ni8 O27 2.077(5) . ?
Ni8 O28 2.099(5) . ?
Ni9 O25 2.051(5) . ?
Ni9 O27 2.052(5) . ?
Ni9 O28 2.125(5) . ?
Ni9 O34 2.131(5) . ?
Ni9 O36 1.989(5) . ?
Ni9 O40 2.041(5) . ?
Ni10 O29 2.115(6) . ?
Ni10 O31 2.053(6) . ?
Ni10 O32 2.057(6) . ?
Ni10 O36 2.035(5) . ?
Ni10 N7 2.058(7) . ?
Ni10 N8 2.180(7) . ?
Ni11 O31 2.033(5) . ?
Ni11 O33 2.029(5) . ?
Ni11 O34 2.091(5) . ?
Ni11 O36 2.043(5) . ?
Ni11 O37 2.081(5) . ?
Ni11 O38 2.109(5) . ?
Ni12 O35 2.049(5) . ?
Ni12 O37 2.035(5) . ?
Ni12 O38 2.122(5) . ?
Ni12 O44 2.128(5) . ?
Ni12 O46 1.999(5) . ?
Ni12 O50 2.043(5) . ?
Ni13 Ni14 2.9981(14) . ?
Ni13 O39 2.115(5) . ?
Ni13 O41 2.039(6) . ?
Ni13 O42 2.065(6) . ?
Ni13 O46 2.030(5) . ?
Ni13 N9 2.045(7) . ?
Ni13 N10 2.138(8) . ?
Ni14 O41 2.045(5) . ?
Ni14 O43 2.029(6) . ?
Ni14 O44 2.083(5) . ?
Ni14 O46 2.039(5) . ?
Ni14 O47 2.079(5) . ?
Ni14 O48 2.117(5) . ?
Ni15 O45 2.055(5) . ?
Ni15 O47 2.046(5) . ?
Ni15 O48 2.095(5) . ?
Ni15 O54 2.146(5) . ?
Ni15 O56 1.992(5) . ?
Ni15 O60 2.059(5) . ?
Ni16 O49 2.104(6) . ?
Ni16 O51 2.044(6) . ?
Ni16 O52 2.041(6) . ?
Ni16 O56 2.048(5) . ?
Ni16 N11 2.052(7) . ?
Ni16 N12 2.176(7) . ?
Ni17 O51 2.030(5) . ?
Ni17 O53 2.008(6) . ?
Ni17 O54 2.089(5) . ?
Ni17 O56 2.038(5) . ?
Ni17 O57 2.071(5) . ?
Ni17 O58 2.101(5) . ?
Ni18 O55 2.058(5) . ?
Ni18 O57 2.025(5) . ?
Ni18 O58 2.122(5) . ?
Ni18 O64 2.146(5) . ?
Ni18 O66 2.019(5) . ?
Ni18 O70 2.041(5) . ?
Ni19 O59 2.088(6) . ?
Ni19 O61 2.038(6) . ?
Ni19 O62 2.041(6) . ?
Ni19 O66 2.045(5) . ?
Ni19 N13 2.060(8) . ?
Ni19 N14 2.181(8) . ?
Ni20 O61 2.048(5) . ?
Ni20 O63 2.015(6) . ?
Ni20 O64 2.077(5) . ?
Ni20 O66 2.045(5) . ?
Ni20 O67 2.086(5) . ?
Ni20 O68 2.102(5) . ?
Ni21 O65 2.049(5) . ?
Ni21 O67 2.048(5) . ?
Ni21 O68 2.111(5) . ?
Ni21 O74 2.131(5) . ?
Ni21 O76 1.997(5) . ?
Ni21 O80 2.038(5) . ?
Ni22 O69 2.090(6) . ?
Ni22 O71 2.046(6) . ?
Ni22 O72 2.069(6) . ?
Ni22 O76 2.036(5) . ?
Ni22 N15 2.049(7) . ?
Ni22 N16 2.188(8) . ?
Ni23 O71 2.033(6) . ?
Ni23 O73 2.019(5) . ?
Ni23 O74 2.076(5) . ?
Ni23 O76 2.043(5) . ?
Ni23 O77 2.089(5) . ?
Ni23 O78 2.098(5) . ?
Ni24 O4 2.127(5) . ?
Ni24 O6 1.993(5) . ?
Ni24 O10 2.045(5) . ?
Ni24 O75 2.058(5) . ?
Ni24 O77 2.020(5) . ?
Ni24 O78 2.126(5) . ?
F1 C4 1.381(12) . ?
F2 C24 1.367(10) . ?
F3 C44 1.358(11) . ?
F4 C64 1.384(12) . ?
F5 C84 1.386(11) . ?
F6 C104 1.360(11) . ?
F7 C124 1.359(12) . ?
F8 C144 1.386(12) . ?
O1 C1 1.311(10) . ?
O2 C13 1.269(10) . ?
O3 C13 1.269(10) . ?
O4 C15 1.276(9) . ?
O5 C15 1.259(9) . ?
O6 H6 1.0000 . ?
O7 C17 1.289(9) . ?
O8 C19 1.283(9) . ?
O9 C17 1.227(10) . ?
O10 C19 1.233(9) . ?
O11 C21 1.333(10) . ?
O12 C33 1.261(10) . ?
O13 C33 1.265(10) . ?
O14 C35 1.265(9) . ?
O15 C35 1.255(9) . ?
O16 H16 1.0000 . ?
O17 C37 1.267(9) . ?
O18 C39 1.269(9) . ?
O19 C37 1.242(10) . ?
O20 C39 1.252(9) . ?
O21 C41 1.313(10) . ?
O22 C53 1.278(10) . ?
O23 C53 1.258(10) . ?
O24 C55 1.260(9) . ?
O25 C55 1.263(9) . ?
O26 H26 1.0000 . ?
O27 C57 1.307(9) . ?
O28 C59 1.284(9) . ?
O29 C57 1.221(10) . ?
O30 C59 1.258(9) . ?
O31 C61 1.296(11) . ?
O32 C73 1.239(10) . ?
O33 C73 1.251(10) . ?
O34 C75 1.289(9) . ?
O35 C75 1.239(9) . ?
O36 H36 1.0000 . ?
O37 C77 1.289(9) . ?
O38 C79 1.284(9) . ?
O39 C77 1.223(9) . ?
O40 C79 1.258(9) . ?
O41 C81 1.311(10) . ?
O42 C93 1.260(11) . ?
O43 C93 1.248(11) . ?
O44 C95 1.287(9) . ?
O45 C95 1.237(9) . ?
O46 H46 1.0000 . ?
O47 C97 1.284(9) . ?
O48 C99 1.298(9) . ?
O49 C97 1.218(10) . ?
O50 C99 1.232(9) . ?
O51 C101 1.334(10) . ?
O52 C113 1.272(10) . ?
O53 C113 1.253(10) . ?
O54 C115 1.266(9) . ?
O55 C115 1.248(9) . ?
O56 H56 1.0000 . ?
O57 C117 1.295(9) . ?
O58 C119 1.270(9) . ?
O59 C117 1.225(9) . ?
O60 C119 1.262(9) . ?
O61 C121 1.307(10) . ?
O62 C133 1.246(11) . ?
O63 C133 1.256(11) . ?
O64 C135 1.259(9) . ?
O65 C135 1.251(9) . ?
O66 H66 1.0000 . ?
O67 C137 1.285(10) . ?
O68 C139 1.278(9) . ?
O69 C137 1.243(10) . ?
O70 C139 1.260(9) . ?
O71 C141 1.298(11) . ?
O72 C153 1.265(10) . ?
O73 C153 1.246(10) . ?
O74 C155 1.286(10) . ?
O75 C155 1.245(10) . ?
O76 H76 1.0000 . ?
O77 C157 1.298(9) . ?
O78 C159 1.287(9) . ?
O79 C157 1.243(9) . ?
O80 C159 1.260(9) . ?
N1 C7 1.256(13) . ?
N1 C8 1.473(11) . ?
N2 C10 1.467(12) . ?
N2 C11 1.484(14) . ?
N2 C12 1.469(14) . ?
N3 C27 1.276(12) . ?
N3 C28 1.472(12) . ?
N4 C30 1.464(11) . ?
N4 C31 1.477(12) . ?
N4 C32 1.465(13) . ?
N5 C47 1.269(12) . ?
N5 C48 1.451(11) . ?
N6 C50 1.479(11) . ?
N6 C51 1.457(13) . ?
N6 C52 1.474(13) . ?
N7 C67 1.270(13) . ?
N7 C68 1.455(11) . ?
N8 C70 1.480(11) . ?
N8 C71 1.464(12) . ?
N8 C72 1.469(12) . ?
N9 C87 1.274(12) . ?
N9 C88 1.475(11) . ?
N10 C90 1.471(12) . ?
N10 C91 1.491(12) . ?
N10 C92 1.476(12) . ?
N11 C107 1.285(12) . ?
N11 C108 1.465(12) . ?
N12 C110 1.447(11) . ?
N12 C111 1.510(13) . ?
N12 C112 1.469(13) . ?
N13 C127 1.281(13) . ?
N13 C128 1.476(12) . ?
N14 C130 1.494(11) . ?
N14 C131 1.475(13) . ?
N14 C132 1.470(13) . ?
N15 C147 1.272(13) . ?
N15 C148 1.476(12) . ?
N16 C150 1.497(12) . ?
N16 C151 1.435(14) . ?
N16 C152 1.482(14) . ?
C1 C2 1.392(13) . ?
C1 C6 1.424(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.357(13) . ?
C4 C5 1.360(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(13) . ?
C6 C7 1.474(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.552(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.516(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.515(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.508(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.528(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(12) . ?
C21 C26 1.413(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(13) . ?
C24 C25 1.356(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.422(12) . ?
C26 C27 1.445(13) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.538(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.504(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.513(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.506(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.515(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.435(12) . ?
C41 C46 1.408(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.357(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(14) . ?
C44 C45 1.351(14) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(13) . ?
C46 C47 1.466(14) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.530(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.489(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.503(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.468(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.489(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.408(13) . ?
C61 C66 1.432(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.365(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.402(15) . ?
C64 C65 1.355(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(14) . ?
C66 C67 1.446(13) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.532(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.507(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.540(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.528(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.518(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.500(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.394(12) . ?
C81 C86 1.443(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.365(12) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(13) . ?
C84 C85 1.360(14) . ?
C85 H85 0.9500 . ?
C85 C86 1.416(12) . ?
C86 C87 1.433(12) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.496(16) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.559(14) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.495(13) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.515(10) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.524(12) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.504(11) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 C102 1.396(12) . ?
C101 C106 1.418(11) . ?
C102 H102 0.9500 . ?
C102 C103 1.389(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.379(13) . ?
C104 C105 1.364(14) . ?
C105 H105 0.9500 . ?
C105 C106 1.435(13) . ?
C106 C107 1.451(13) . ?
C107 H107 0.9500 . ?
C108 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C108 C109 1.508(14) . ?
C109 H10H 0.9900 . ?
C109 H10I 0.9900 . ?
C109 C110 1.505(15) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C112 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C113 C114 1.512(13) . ?
C114 H11L 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C115 C116 1.532(11) . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C116 H11Q 0.9800 . ?
C117 C118 1.519(12) . ?
C118 H11R 0.9800 . ?
C118 H11S 0.9800 . ?
C118 H11T 0.9800 . ?
C119 C120 1.488(11) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C121 C122 1.430(13) . ?
C121 C126 1.405(12) . ?
C122 H122 0.9500 . ?
C122 C123 1.366(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.385(15) . ?
C124 C125 1.349(16) . ?
C125 H125 0.9500 . ?
C125 C126 1.405(14) . ?
C126 C127 1.428(14) . ?
C127 H127 0.9500 . ?
C128 H12G 0.9900 . ?
C128 H12H 0.9900 . ?
C128 C129 1.490(15) . ?
C129 H12I 0.9900 . ?
C129 H12J 0.9900 . ?
C129 C130 1.506(15) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 C134 1.520(13) . ?
C134 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C135 C136 1.507(10) . ?
C136 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C137 C138 1.495(12) . ?
C138 H13O 0.9800 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C139 C140 1.498(11) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 C142 1.432(13) . ?
C141 C146 1.433(13) . ?
C142 H142 0.9500 . ?
C142 C143 1.361(13) . ?
C143 H143 0.9500 . ?
C143 C144 1.412(16) . ?
C144 C145 1.292(16) . ?
C145 H145 0.9500 . ?
C145 C146 1.390(14) . ?
C146 C147 1.462(14) . ?
C147 H147 0.9500 . ?
C148 H14G 0.9900 . ?
C148 H14H 0.9900 . ?
C148 C149 1.513(17) . ?
C149 H14I 0.9900 . ?
C149 H14J 0.9900 . ?
C149 C150 1.475(17) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C153 C154 1.505(14) . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.509(11) . ?
C156 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C157 C158 1.508(11) . ?
C158 H15O 0.9800 . ?
C158 H15P 0.9800 . ?
C158 H15Q 0.9800 . ?
C159 C160 1.480(11) . ?
C160 H16D 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 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 Ni1 Ni2 42.69(14) . . ?
O1 Ni1 O2 91.1(2) . . ?
O1 Ni1 O6 82.7(2) . . ?
O1 Ni1 O79 87.4(2) . . ?
O1 Ni1 N1 86.3(3) . . ?
O1 Ni1 N2 177.9(3) . . ?
O2 Ni1 Ni2 79.34(16) . . ?
O2 Ni1 O79 178.5(2) . . ?
O2 Ni1 N2 86.8(3) . . ?
O6 Ni1 Ni2 42.68(15) . . ?
O6 Ni1 O2 90.6(2) . . ?
O6 Ni1 O79 89.3(2) . . ?
O6 Ni1 N1 169.0(3) . . ?
O6 Ni1 N2 97.3(3) . . ?
O79 Ni1 Ni2 99.59(15) . . ?
O79 Ni1 N2 94.7(3) . . ?
N1 Ni1 Ni2 127.0(2) . . ?
N1 Ni1 O2 90.5(3) . . ?
N1 Ni1 O79 89.3(3) . . ?
N1 Ni1 N2 93.7(3) . . ?
N2 Ni1 Ni2 136.6(2) . . ?
Ni1 Ni2 Ni3 173.30(4) . . ?
O1 Ni2 Ni1 42.94(16) . . ?
O1 Ni2 Ni3 135.62(16) . . ?
O1 Ni2 O4 91.3(2) . . ?
O1 Ni2 O7 100.3(2) . . ?
O1 Ni2 O8 176.3(2) . . ?
O3 Ni2 Ni1 79.76(16) . . ?
O3 Ni2 Ni3 106.91(16) . . ?
O3 Ni2 O1 91.7(2) . . ?
O3 Ni2 O4 170.9(2) . . ?
O3 Ni2 O6 90.8(2) . . ?
O3 Ni2 O7 92.0(2) . . ?
O3 Ni2 O8 92.0(2) . . ?
O4 Ni2 Ni1 96.67(14) . . ?
O4 Ni2 Ni3 76.64(14) . . ?
O4 Ni2 O8 85.03(19) . . ?
O6 Ni2 Ni1 42.95(14) . . ?
O6 Ni2 Ni3 134.71(14) . . ?
O6 Ni2 O1 83.2(2) . . ?
O6 Ni2 O4 81.0(2) . . ?
O6 Ni2 O7 175.5(2) . . ?
O6 Ni2 O8 96.90(19) . . ?
O7 Ni2 Ni1 141.17(14) . . ?
O7 Ni2 Ni3 40.93(14) . . ?
O7 Ni2 O4 95.9(2) . . ?
O7 Ni2 O8 79.48(19) . . ?
O8 Ni2 Ni1 138.15(14) . . ?
O8 Ni2 Ni3 42.71(13) . . ?
O5 Ni3 Ni2 78.53(14) . . ?
O5 Ni3 O8 95.3(2) . . ?
O5 Ni3 O14 173.2(2) . . ?
O7 Ni3 Ni2 41.69(15) . . ?
O7 Ni3 O5 89.4(2) . . ?
O7 Ni3 O8 80.5(2) . . ?
O7 Ni3 O14 93.7(2) . . ?
O7 Ni3 O20 170.6(2) . . ?
O8 Ni3 Ni2 43.07(14) . . ?
O8 Ni3 O14 91.17(19) . . ?
O14 Ni3 Ni2 107.78(14) . . ?
O16 Ni3 Ni2 138.78(15) . . ?
O16 Ni3 O5 91.5(2) . . ?
O16 Ni3 O7 99.1(2) . . ?
O16 Ni3 O8 173.2(2) . . ?
O16 Ni3 O14 82.1(2) . . ?
O16 Ni3 O20 89.0(2) . . ?
O20 Ni3 Ni2 129.17(15) . . ?
O20 Ni3 O5 85.7(2) . . ?
O20 Ni3 O8 92.0(2) . . ?
O20 Ni3 O14 92.0(2) . . ?
O9 Ni4 N4 93.4(2) . . ?
O11 Ni4 O9 87.7(2) . . ?
O11 Ni4 O12 92.2(2) . . ?
O11 Ni4 N3 86.1(3) . . ?
O11 Ni4 N4 178.3(3) . . ?
O12 Ni4 O9 179.3(2) . . ?
O12 Ni4 N4 86.7(3) . . ?
O16 Ni4 O9 89.9(2) . . ?
O16 Ni4 O11 82.7(2) . . ?
O16 Ni4 O12 89.4(2) . . ?
O16 Ni4 N3 168.7(3) . . ?
O16 Ni4 N4 98.6(2) . . ?
N3 Ni4 O9 89.5(3) . . ?
N3 Ni4 O12 91.2(3) . . ?
N3 Ni4 N4 92.7(3) . . ?
O11 Ni5 O14 93.0(2) . . ?
O11 Ni5 O16 83.1(2) . . ?
O11 Ni5 O17 99.7(2) . . ?
O11 Ni5 O18 177.7(2) . . ?
O13 Ni5 O11 89.7(2) . . ?
O13 Ni5 O14 171.2(2) . . ?
O13 Ni5 O16 90.2(2) . . ?
O13 Ni5 O17 94.1(2) . . ?
O13 Ni5 O18 92.5(2) . . ?
O14 Ni5 O18 84.7(2) . . ?
O16 Ni5 O14 81.9(2) . . ?
O16 Ni5 O17 174.9(2) . . ?
O16 Ni5 O18 96.9(2) . . ?
O17 Ni5 O14 93.7(2) . . ?
O17 Ni5 O18 80.08(19) . . ?
O15 Ni6 O18 93.9(2) . . ?
O15 Ni6 O24 174.0(2) . . ?
O15 Ni6 O30 86.5(2) . . ?
O17 Ni6 O15 89.1(2) . . ?
O17 Ni6 O18 80.09(19) . . ?
O17 Ni6 O24 91.2(2) . . ?
O17 Ni6 O30 171.8(2) . . ?
O18 Ni6 O24 92.00(19) . . ?
O26 Ni6 O15 92.2(2) . . ?
O26 Ni6 O17 99.1(2) . . ?
O26 Ni6 O18 173.8(2) . . ?
O26 Ni6 O24 81.9(2) . . ?
O26 Ni6 O30 88.0(2) . . ?
O30 Ni6 O18 93.3(2) . . ?
O30 Ni6 O24 93.9(2) . . ?
O19 Ni7 N6 93.0(3) . . ?
O21 Ni7 O19 86.8(2) . . ?
O21 Ni7 N6 179.3(3) . . ?
O22 Ni7 O19 179.6(3) . . ?
O22 Ni7 O21 93.1(2) . . ?
O22 Ni7 O26 90.5(2) . . ?
O22 Ni7 N5 91.3(3) . . ?
O22 Ni7 N6 87.2(3) . . ?
O26 Ni7 O19 89.1(2) . . ?
O26 Ni7 O21 82.4(2) . . ?
O26 Ni7 N6 98.2(3) . . ?
N5 Ni7 O19 89.0(3) . . ?
N5 Ni7 O21 86.1(3) . . ?
N5 Ni7 O26 168.5(3) . . ?
N5 Ni7 N6 93.3(3) . . ?
O21 Ni8 O24 92.0(2) . . ?
O21 Ni8 O27 102.0(2) . . ?
O21 Ni8 O28 176.5(2) . . ?
O23 Ni8 O21 91.3(2) . . ?
O23 Ni8 O24 171.8(2) . . ?
O23 Ni8 O26 90.9(2) . . ?
O23 Ni8 O27 92.8(2) . . ?
O23 Ni8 O28 91.3(2) . . ?
O24 Ni8 O28 85.1(2) . . ?
O26 Ni8 O21 82.9(2) . . ?
O26 Ni8 O24 82.0(2) . . ?
O26 Ni8 O27 173.8(2) . . ?
O26 Ni8 O28 94.8(2) . . ?
O27 Ni8 O24 93.9(2) . . ?
O27 Ni8 O28 80.2(2) . . ?
O25 Ni9 O27 89.2(2) . . ?
O25 Ni9 O28 94.6(2) . . ?
O25 Ni9 O34 172.0(2) . . ?
O27 Ni9 O28 80.1(2) . . ?
O27 Ni9 O34 93.4(2) . . ?
O28 Ni9 O34 93.3(2) . . ?
O36 Ni9 O25 90.8(2) . . ?
O36 Ni9 O27 100.0(2) . . ?
O36 Ni9 O28 174.7(2) . . ?
O36 Ni9 O34 81.4(2) . . ?
O36 Ni9 O40 89.0(2) . . ?
O40 Ni9 O25 84.6(2) . . ?
O40 Ni9 O27 169.2(2) . . ?
O40 Ni9 O28 91.5(2) . . ?
O40 Ni9 O34 93.9(2) . . ?
O29 Ni10 N8 93.4(3) . . ?
O31 Ni10 O29 87.7(2) . . ?
O31 Ni10 O32 91.6(2) . . ?
O31 Ni10 N7 87.3(3) . . ?
O31 Ni10 N8 178.4(3) . . ?
O32 Ni10 O29 179.1(2) . . ?
O32 Ni10 N7 92.6(3) . . ?
O32 Ni10 N8 87.3(3) . . ?
O36 Ni10 O29 90.1(2) . . ?
O36 Ni10 O31 82.2(2) . . ?
O36 Ni10 O32 90.3(2) . . ?
O36 Ni10 N7 169.1(3) . . ?
O36 Ni10 N8 96.7(3) . . ?
N7 Ni10 O29 86.9(3) . . ?
N7 Ni10 N8 93.9(3) . . ?
O31 Ni11 O34 90.7(2) . . ?
O31 Ni11 O36 82.5(2) . . ?
O31 Ni11 O37 102.6(2) . . ?
O31 Ni11 O38 176.4(2) . . ?
O33 Ni11 O31 90.4(2) . . ?
O33 Ni11 O34 171.0(2) . . ?
O33 Ni11 O36 90.2(2) . . ?
O33 Ni11 O37 94.2(2) . . ?
O33 Ni11 O38 92.8(2) . . ?
O34 Ni11 O38 85.8(2) . . ?
O36 Ni11 O34 81.1(2) . . ?
O36 Ni11 O37 173.2(2) . . ?
O36 Ni11 O38 95.9(2) . . ?
O37 Ni11 O34 94.3(2) . . ?
O37 Ni11 O38 78.71(19) . . ?
O35 Ni12 O38 95.5(2) . . ?
O35 Ni12 O44 172.5(2) . . ?
O37 Ni12 O35 88.8(2) . . ?
O37 Ni12 O38 79.4(2) . . ?
O37 Ni12 O44 93.9(2) . . ?
O37 Ni12 O50 168.9(2) . . ?
O38 Ni12 O44 91.92(19) . . ?
O46 Ni12 O35 91.5(2) . . ?
O46 Ni12 O37 100.9(2) . . ?
O46 Ni12 O38 173.0(2) . . ?
O46 Ni12 O44 81.1(2) . . ?
O46 Ni12 O50 88.7(2) . . ?
O50 Ni12 O35 85.4(2) . . ?
O50 Ni12 O38 91.65(19) . . ?
O50 Ni12 O44 93.0(2) . . ?
O39 Ni13 Ni14 99.94(15) . . ?
O39 Ni13 N10 95.4(2) . . ?
O41 Ni13 Ni14 42.84(14) . . ?
O41 Ni13 O39 87.4(2) . . ?
O41 Ni13 O42 90.0(2) . . ?
O41 Ni13 N9 86.6(3) . . ?
O41 Ni13 N10 176.5(3) . . ?
O42 Ni13 Ni14 79.58(16) . . ?
O42 Ni13 O39 176.6(2) . . ?
O42 Ni13 N10 87.3(3) . . ?
O46 Ni13 Ni14 42.65(14) . . ?
O46 Ni13 O39 89.8(2) . . ?
O46 Ni13 O41 82.8(2) . . ?
O46 Ni13 O42 92.1(2) . . ?
O46 Ni13 N9 169.2(3) . . ?
O46 Ni13 N10 95.1(3) . . ?
N9 Ni13 Ni14 127.7(2) . . ?
N9 Ni13 O39 87.5(3) . . ?
N9 Ni13 O42 90.2(3) . . ?
N9 Ni13 N10 95.6(3) . . ?
N10 Ni13 Ni14 134.2(2) . . ?
O41 Ni14 Ni13 42.68(15) . . ?
O41 Ni14 O44 91.3(2) . . ?
O41 Ni14 O47 101.8(2) . . ?
O41 Ni14 O48 176.3(2) . . ?
O43 Ni14 Ni13 79.19(16) . . ?
O43 Ni14 O41 90.6(2) . . ?
O43 Ni14 O44 171.5(2) . . ?
O43 Ni14 O46 90.8(2) . . ?
O43 Ni14 O47 92.2(2) . . ?
O43 Ni14 O48 92.9(2) . . ?
O44 Ni14 Ni13 96.69(15) . . ?
O44 Ni14 O48 85.04(19) . . ?
O46 Ni14 Ni13 42.43(13) . . ?
O46 Ni14 O41 82.4(2) . . ?
O46 Ni14 O44 81.3(2) . . ?
O46 Ni14 O47 174.85(19) . . ?
O46 Ni14 O48 96.37(19) . . ?
O47 Ni14 Ni13 142.44(14) . . ?
O47 Ni14 O44 95.5(2) . . ?
O47 Ni14 O48 79.28(19) . . ?
O48 Ni14 Ni13 137.09(14) . . ?
O45 Ni15 O48 95.0(2) . . ?
O45 Ni15 O54 173.4(2) . . ?
O45 Ni15 O60 85.6(2) . . ?
O47 Ni15 O45 88.9(2) . . ?
O47 Ni15 O48 80.53(19) . . ?
O47 Ni15 O54 94.38(19) . . ?
O47 Ni15 O60 170.6(2) . . ?
O48 Ni15 O54 91.23(19) . . ?
O56 Ni15 O45 91.7(2) . . ?
O56 Ni15 O47 99.5(2) . . ?
O56 Ni15 O48 173.3(2) . . ?
O56 Ni15 O54 82.0(2) . . ?
O56 Ni15 O60 88.3(2) . . ?
O60 Ni15 O48 92.4(2) . . ?
O60 Ni15 O54 91.9(2) . . ?
O49 Ni16 N12 93.5(3) . . ?
O51 Ni16 O49 87.2(2) . . ?
O51 Ni16 O56 82.5(2) . . ?
O51 Ni16 N11 86.6(3) . . ?
O51 Ni16 N12 178.4(3) . . ?
O52 Ni16 O49 179.5(2) . . ?
O52 Ni16 O51 92.6(2) . . ?
O52 Ni16 O56 89.2(2) . . ?
O52 Ni16 N11 90.6(3) . . ?
O52 Ni16 N12 86.7(3) . . ?
O56 Ni16 O49 90.3(2) . . ?
O56 Ni16 N11 169.0(3) . . ?
O56 Ni16 N12 99.0(2) . . ?
N11 Ni16 O49 89.8(3) . . ?
N11 Ni16 N12 92.0(3) . . ?
O51 Ni17 O54 92.8(2) . . ?
O51 Ni17 O56 83.1(2) . . ?
O51 Ni17 O57 100.3(2) . . ?
O51 Ni17 O58 177.2(2) . . ?
O53 Ni17 O51 90.0(2) . . ?
O53 Ni17 O54 171.0(2) . . ?
O53 Ni17 O56 89.5(2) . . ?
O53 Ni17 O57 94.1(2) . . ?
O53 Ni17 O58 92.8(2) . . ?
O54 Ni17 O58 84.5(2) . . ?
O56 Ni17 O54 82.4(2) . . ?
O56 Ni17 O57 175.0(2) . . ?
O56 Ni17 O58 97.4(2) . . ?
O57 Ni17 O54 93.8(2) . . ?
O57 Ni17 O58 79.1(2) . . ?
O55 Ni18 O58 93.7(2) . . ?
O55 Ni18 O64 174.9(2) . . ?
O57 Ni18 O55 89.3(2) . . ?
O57 Ni18 O58 79.6(2) . . ?
O57 Ni18 O64 91.5(2) . . ?
O57 Ni18 O70 171.6(2) . . ?
O58 Ni18 O64 91.4(2) . . ?
O66 Ni18 O55 92.9(2) . . ?
O66 Ni18 O57 99.4(2) . . ?
O66 Ni18 O58 173.3(2) . . ?
O66 Ni18 O64 82.0(2) . . ?
O66 Ni18 O70 88.1(2) . . ?
O70 Ni18 O55 86.7(2) . . ?
O70 Ni18 O58 93.4(2) . . ?
O70 Ni18 O64 93.2(2) . . ?
O59 Ni19 N14 93.8(3) . . ?
O61 Ni19 O59 88.1(2) . . ?
O61 Ni19 O62 90.7(2) . . ?
O61 Ni19 O66 81.9(2) . . ?
O61 Ni19 N13 86.5(3) . . ?
O61 Ni19 N14 177.6(3) . . ?
O62 Ni19 O59 177.1(3) . . ?
O62 Ni19 O66 92.4(2) . . ?
O62 Ni19 N13 91.4(3) . . ?
O62 Ni19 N14 87.5(3) . . ?
O66 Ni19 O59 90.0(2) . . ?
O66 Ni19 N13 167.8(3) . . ?
O66 Ni19 N14 96.6(3) . . ?
N13 Ni19 O59 85.9(3) . . ?
N13 Ni19 N14 95.1(3) . . ?
O61 Ni20 O64 91.7(2) . . ?
O61 Ni20 O67 103.0(2) . . ?
O61 Ni20 O68 175.9(2) . . ?
O63 Ni20 O61 90.1(2) . . ?
O63 Ni20 O64 173.6(2) . . ?
O63 Ni20 O66 91.1(2) . . ?
O63 Ni20 O67 90.6(2) . . ?
O63 Ni20 O68 92.9(2) . . ?
O64 Ni20 O67 95.0(2) . . ?
O64 Ni20 O68 85.0(2) . . ?
O66 Ni20 O61 81.7(2) . . ?
O66 Ni20 O64 83.1(2) . . ?
O66 Ni20 O67 175.0(2) . . ?
O66 Ni20 O68 95.5(2) . . ?
O67 Ni20 O68 79.7(2) . . ?
O65 Ni21 O68 94.1(2) . . ?
O65 Ni21 O74 172.7(2) . . ?
O67 Ni21 O65 88.4(2) . . ?
O67 Ni21 O68 80.3(2) . . ?
O67 Ni21 O74 94.6(2) . . ?
O68 Ni21 O74 92.9(2) . . ?
O76 Ni21 O65 91.9(2) . . ?
O76 Ni21 O67 100.1(2) . . ?
O76 Ni21 O68 174.0(2) . . ?
O76 Ni21 O74 81.1(2) . . ?
O76 Ni21 O80 89.0(2) . . ?
O80 Ni21 O65 84.6(2) . . ?
O80 Ni21 O67 168.7(2) . . ?
O80 Ni21 O68 91.3(2) . . ?
O80 Ni21 O74 93.3(2) . . ?
O69 Ni22 N16 92.8(3) . . ?
O71 Ni22 O69 88.0(2) . . ?
O71 Ni22 O72 92.2(2) . . ?
O71 Ni22 N15 86.5(3) . . ?
O71 Ni22 N16 179.2(3) . . ?
O72 Ni22 O69 179.7(3) . . ?
O72 Ni22 N16 87.0(3) . . ?
O76 Ni22 O69 90.1(2) . . ?
O76 Ni22 O71 82.3(2) . . ?
O76 Ni22 O72 89.7(2) . . ?
O76 Ni22 N15 168.7(3) . . ?
O76 Ni22 N16 97.9(3) . . ?
N15 Ni22 O69 87.8(3) . . ?
N15 Ni22 O72 92.5(3) . . ?
N15 Ni22 N16 93.3(3) . . ?
O71 Ni23 O74 90.8(2) . . ?
O71 Ni23 O76 82.5(2) . . ?
O71 Ni23 O77 102.4(2) . . ?
O71 Ni23 O78 176.0(2) . . ?
O73 Ni23 O71 91.0(2) . . ?
O73 Ni23 O74 170.8(2) . . ?
O73 Ni23 O76 90.0(2) . . ?
O73 Ni23 O77 93.2(2) . . ?
O73 Ni23 O78 92.7(2) . . ?
O74 Ni23 O77 95.2(2) . . ?
O74 Ni23 O78 85.3(2) . . ?
O76 Ni23 O74 81.3(2) . . ?
O76 Ni23 O77 174.1(2) . . ?
O76 Ni23 O78 96.1(2) . . ?
O77 Ni23 O78 78.83(19) . . ?
O6 Ni24 O4 81.2(2) . . ?
O6 Ni24 O10 89.0(2) . . ?
O6 Ni24 O75 92.5(2) . . ?
O6 Ni24 O77 100.3(2) . . ?
O6 Ni24 O78 172.7(2) . . ?
O10 Ni24 O4 92.9(2) . . ?
O10 Ni24 O75 85.7(2) . . ?
O10 Ni24 O78 91.70(19) . . ?
O75 Ni24 O4 173.5(2) . . ?
O75 Ni24 O78 94.8(2) . . ?
O77 Ni24 O4 93.8(2) . . ?
O77 Ni24 O10 169.2(2) . . ?
O77 Ni24 O75 88.5(2) . . ?
O77 Ni24 O78 79.73(19) . . ?
O78 Ni24 O4 91.59(19) . . ?
Ni2 O1 Ni1 94.4(2) . . ?
C1 O1 Ni1 119.8(5) . . ?
C1 O1 Ni2 133.3(5) . . ?
C13 O2 Ni1 127.0(5) . . ?
C13 O3 Ni2 128.3(5) . . ?
Ni2 O4 Ni24 92.49(19) . . ?
C15 O4 Ni2 126.6(5) . . ?
C15 O4 Ni24 128.7(4) . . ?
C15 O5 Ni3 127.6(5) . . ?
Ni1 O6 H6 110.4 . . ?
Ni2 O6 Ni1 94.4(2) . . ?
Ni2 O6 H6 110.4 . . ?
Ni24 O6 Ni1 129.3(3) . . ?
Ni24 O6 Ni2 98.2(2) . . ?
Ni24 O6 H6 110.4 . . ?
Ni3 O7 Ni2 97.4(2) . . ?
C17 O7 Ni2 133.9(5) . . ?
C17 O7 Ni3 127.7(5) . . ?
Ni3 O8 Ni2 94.2(2) . . ?
C19 O8 Ni2 123.5(5) . . ?
C19 O8 Ni3 125.9(5) . . ?
C17 O9 Ni4 143.7(5) . . ?
C19 O10 Ni24 129.9(5) . . ?
Ni5 O11 Ni4 94.7(2) . . ?
C21 O11 Ni4 119.4(5) . . ?
C21 O11 Ni5 132.5(5) . . ?
C33 O12 Ni4 125.7(5) . . ?
C33 O13 Ni5 128.9(5) . . ?
Ni5 O14 Ni3 91.7(2) . . ?
C35 O14 Ni3 128.0(5) . . ?
C35 O14 Ni5 127.6(5) . . ?
C35 O15 Ni6 128.0(5) . . ?
Ni3 O16 Ni4 129.6(3) . . ?
Ni3 O16 Ni5 97.6(2) . . ?
Ni3 O16 H16 110.4 . . ?
Ni4 O16 H16 110.4 . . ?
Ni5 O16 Ni4 94.6(2) . . ?
Ni5 O16 H16 110.4 . . ?
Ni6 O17 Ni5 98.0(2) . . ?
C37 O17 Ni5 133.2(5) . . ?
C37 O17 Ni6 127.9(5) . . ?
Ni5 O18 Ni6 94.7(2) . . ?
C39 O18 Ni5 125.4(5) . . ?
C39 O18 Ni6 124.7(4) . . ?
C37 O19 Ni7 142.6(5) . . ?
C39 O20 Ni3 130.7(5) . . ?
Ni8 O21 Ni7 94.1(2) . . ?
C41 O21 Ni7 118.0(5) . . ?
C41 O21 Ni8 134.8(5) . . ?
C53 O22 Ni7 126.5(5) . . ?
C53 O23 Ni8 128.9(6) . . ?
Ni8 O24 Ni6 91.98(19) . . ?
C55 O24 Ni6 127.1(5) . . ?
C55 O24 Ni8 127.8(5) . . ?
C55 O25 Ni9 127.5(5) . . ?
Ni6 O26 Ni7 130.2(3) . . ?
Ni6 O26 Ni8 97.7(2) . . ?
Ni6 O26 H26 110.2 . . ?
Ni7 O26 H26 110.2 . . ?
Ni8 O26 Ni7 94.5(2) . . ?
Ni8 O26 H26 110.2 . . ?
Ni9 O27 Ni8 97.5(2) . . ?
C57 O27 Ni8 133.3(5) . . ?
C57 O27 Ni9 128.4(5) . . ?
Ni8 O28 Ni9 94.6(2) . . ?
C59 O28 Ni8 127.3(4) . . ?
C59 O28 Ni9 123.5(5) . . ?
C57 O29 Ni10 145.2(5) . . ?
C59 O30 Ni6 130.2(5) . . ?
Ni11 O31 Ni10 94.9(2) . . ?
C61 O31 Ni10 121.2(6) . . ?
C61 O31 Ni11 133.6(6) . . ?
C73 O32 Ni10 125.3(5) . . ?
C73 O33 Ni11 127.6(6) . . ?
Ni11 O34 Ni9 92.2(2) . . ?
C75 O34 Ni9 127.6(4) . . ?
C75 O34 Ni11 126.8(5) . . ?
C75 O35 Ni12 128.9(5) . . ?
Ni9 O36 Ni10 129.1(3) . . ?
Ni9 O36 Ni11 97.9(2) . . ?
Ni9 O36 H36 110.4 . . ?
Ni10 O36 Ni11 95.1(2) . . ?
Ni10 O36 H36 110.4 . . ?
Ni11 O36 H36 110.4 . . ?
Ni12 O37 Ni11 98.4(2) . . ?
C77 O37 Ni11 134.2(5) . . ?
C77 O37 Ni12 126.8(5) . . ?
Ni11 O38 Ni12 94.90(19) . . ?
C79 O38 Ni11 125.9(5) . . ?
C79 O38 Ni12 123.8(5) . . ?
C77 O39 Ni13 144.1(5) . . ?
C79 O40 Ni9 130.9(5) . . ?
Ni13 O41 Ni14 94.5(2) . . ?
C81 O41 Ni13 121.7(5) . . ?
C81 O41 Ni14 132.5(5) . . ?
C93 O42 Ni13 125.6(5) . . ?
C93 O43 Ni14 128.1(5) . . ?
Ni14 O44 Ni12 92.8(2) . . ?
C95 O44 Ni12 128.0(4) . . ?
C95 O44 Ni14 126.7(5) . . ?
C95 O45 Ni15 128.9(5) . . ?
Ni12 O46 Ni13 128.9(3) . . ?
Ni12 O46 Ni14 98.1(2) . . ?
Ni12 O46 H46 110.5 . . ?
Ni13 O46 Ni14 94.9(2) . . ?
Ni13 O46 H46 110.5 . . ?
Ni14 O46 H46 110.5 . . ?
Ni15 O47 Ni14 97.3(2) . . ?
C97 O47 Ni14 133.9(5) . . ?
C97 O47 Ni15 127.7(5) . . ?
Ni15 O48 Ni14 94.62(19) . . ?
C99 O48 Ni14 124.1(5) . . ?
C99 O48 Ni15 124.7(5) . . ?
C97 O49 Ni16 143.1(5) . . ?
C99 O50 Ni12 130.3(5) . . ?
Ni17 O51 Ni16 95.0(2) . . ?
C101 O51 Ni16 120.0(5) . . ?
C101 O51 Ni17 132.8(5) . . ?
C113 O52 Ni16 125.2(5) . . ?
C113 O53 Ni17 129.6(6) . . ?
Ni17 O54 Ni15 91.50(19) . . ?
C115 O54 Ni15 128.7(5) . . ?
C115 O54 Ni17 127.6(5) . . ?
C115 O55 Ni18 127.7(5) . . ?
Ni15 O56 Ni16 128.9(3) . . ?
Ni15 O56 Ni17 97.7(2) . . ?
Ni15 O56 H56 110.7 . . ?
Ni16 O56 H56 110.7 . . ?
Ni17 O56 Ni16 94.6(2) . . ?
Ni17 O56 H56 110.7 . . ?
Ni18 O57 Ni17 99.0(2) . . ?
C117 O57 Ni17 132.6(5) . . ?
C117 O57 Ni18 128.0(5) . . ?
Ni17 O58 Ni18 95.1(2) . . ?
C119 O58 Ni17 125.0(5) . . ?
C119 O58 Ni18 125.0(5) . . ?
C117 O59 Ni19 142.2(5) . . ?
C119 O60 Ni15 130.3(5) . . ?
Ni19 O61 Ni20 95.2(2) . . ?
C121 O61 Ni19 120.5(5) . . ?
C121 O61 Ni20 133.2(5) . . ?
C133 O62 Ni19 125.5(6) . . ?
C133 O63 Ni20 128.0(6) . . ?
Ni20 O64 Ni18 92.0(2) . . ?
C135 O64 Ni18 128.1(5) . . ?
C135 O64 Ni20 127.0(5) . . ?
C135 O65 Ni21 128.6(5) . . ?
Ni18 O66 Ni19 129.2(3) . . ?
Ni18 O66 Ni20 96.8(2) . . ?
Ni18 O66 H66 110.7 . . ?
Ni19 O66 H66 110.7 . . ?
Ni20 O66 Ni19 95.1(2) . . ?
Ni20 O66 H66 110.7 . . ?
Ni21 O67 Ni20 97.3(2) . . ?
C137 O67 Ni20 133.8(5) . . ?
C137 O67 Ni21 128.0(5) . . ?
Ni20 O68 Ni21 94.9(2) . . ?
C139 O68 Ni20 125.4(5) . . ?
C139 O68 Ni21 125.2(5) . . ?
C137 O69 Ni22 145.0(6) . . ?
C139 O70 Ni18 129.4(5) . . ?
Ni23 O71 Ni22 94.9(2) . . ?
C141 O71 Ni22 120.5(6) . . ?
C141 O71 Ni23 132.4(6) . . ?
C153 O72 Ni22 124.9(5) . . ?
C153 O73 Ni23 128.7(6) . . ?
Ni23 O74 Ni21 92.7(2) . . ?
C155 O74 Ni21 128.6(5) . . ?
C155 O74 Ni23 126.6(5) . . ?
C155 O75 Ni24 128.7(5) . . ?
Ni21 O76 Ni22 128.8(3) . . ?
Ni21 O76 Ni23 97.8(2) . . ?
Ni21 O76 H76 110.6 . . ?
Ni22 O76 Ni23 94.9(2) . . ?
Ni22 O76 H76 110.6 . . ?
Ni23 O76 H76 110.6 . . ?
Ni24 O77 Ni23 98.3(2) . . ?
C157 O77 Ni23 132.4(5) . . ?
C157 O77 Ni24 128.6(5) . . ?
Ni23 O78 Ni24 94.79(19) . . ?
C159 O78 Ni23 126.3(5) . . ?
C159 O78 Ni24 124.6(5) . . ?
C157 O79 Ni1 144.7(5) . . ?
C159 O80 Ni21 130.9(5) . . ?
C7 N1 Ni1 122.2(6) . . ?
C7 N1 C8 116.1(8) . . ?
C8 N1 Ni1 121.5(7) . . ?
C10 N2 Ni1 112.8(7) . . ?
C10 N2 C11 106.1(8) . . ?
C10 N2 C12 108.5(8) . . ?
C11 N2 Ni1 110.1(6) . . ?
C12 N2 Ni1 111.1(6) . . ?
C12 N2 C11 107.9(9) . . ?
C27 N3 Ni4 121.3(6) . . ?
C27 N3 C28 117.6(7) . . ?
C28 N3 Ni4 120.9(6) . . ?
C30 N4 Ni4 113.2(5) . . ?
C30 N4 C31 107.8(7) . . ?
C30 N4 C32 109.2(8) . . ?
C31 N4 Ni4 108.7(5) . . ?
C32 N4 Ni4 111.8(6) . . ?
C32 N4 C31 105.8(9) . . ?
C47 N5 Ni7 121.6(6) . . ?
C47 N5 C48 118.0(8) . . ?
C48 N5 Ni7 120.5(6) . . ?
C50 N6 Ni7 111.6(6) . . ?
C51 N6 Ni7 108.9(5) . . ?
C51 N6 C50 107.8(7) . . ?
C51 N6 C52 106.6(9) . . ?
C52 N6 Ni7 110.9(6) . . ?
C52 N6 C50 110.9(8) . . ?
C67 N7 Ni10 119.7(6) . . ?
C67 N7 C68 119.1(8) . . ?
C68 N7 Ni10 121.2(6) . . ?
C70 N8 Ni10 113.1(6) . . ?
C71 N8 Ni10 109.1(5) . . ?
C71 N8 C70 107.2(7) . . ?
C71 N8 C72 106.1(8) . . ?
C72 N8 Ni10 111.3(6) . . ?
C72 N8 C70 109.7(8) . . ?
C87 N9 Ni13 120.7(6) . . ?
C87 N9 C88 118.0(8) . . ?
C88 N9 Ni13 121.1(6) . . ?
C90 N10 Ni13 114.0(6) . . ?
C90 N10 C91 106.1(7) . . ?
C90 N10 C92 109.1(8) . . ?
C91 N10 Ni13 111.1(5) . . ?
C92 N10 Ni13 111.8(6) . . ?
C92 N10 C91 104.2(8) . . ?
C107 N11 Ni16 120.6(6) . . ?
C107 N11 C108 118.2(8) . . ?
C108 N11 Ni16 121.2(6) . . ?
C110 N12 Ni16 113.2(6) . . ?
C110 N12 C111 107.4(8) . . ?
C110 N12 C112 111.2(8) . . ?
C111 N12 Ni16 107.3(5) . . ?
C112 N12 Ni16 110.0(6) . . ?
C112 N12 C111 107.6(9) . . ?
C127 N13 Ni19 119.7(6) . . ?
C127 N13 C128 119.8(8) . . ?
C128 N13 Ni19 120.4(7) . . ?
C130 N14 Ni19 112.2(6) . . ?
C131 N14 Ni19 109.2(5) . . ?
C131 N14 C130 107.3(8) . . ?
C132 N14 Ni19 111.3(6) . . ?
C132 N14 C130 110.0(8) . . ?
C132 N14 C131 106.6(9) . . ?
C147 N15 Ni22 120.0(6) . . ?
C147 N15 C148 118.7(8) . . ?
C148 N15 Ni22 121.3(7) . . ?
C150 N16 Ni22 112.0(6) . . ?
C151 N16 Ni22 109.1(6) . . ?
C151 N16 C150 107.8(8) . . ?
C151 N16 C152 107.7(10) . . ?
C152 N16 Ni22 110.9(6) . . ?
C152 N16 C150 109.2(8) . . ?
O1 C1 C2 122.1(7) . . ?
O1 C1 C6 121.0(8) . . ?
C2 C1 C6 116.8(8) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(8) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.8(10) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 F1 117.6(10) . . ?
C3 C4 C5 123.5(9) . . ?
C5 C4 F1 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 122.1(8) . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C7 118.0(8) . . ?
N1 C7 C6 126.4(8) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
N1 C8 C9 111.6(9) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 115.1(9) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N2 C10 C9 114.6(9) . . ?
N2 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 116.6(8) . . ?
O3 C13 O2 125.5(8) . . ?
O3 C13 C14 117.9(8) . . ?
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 . . ?
O4 C15 C16 117.1(7) . . ?
O5 C15 O4 125.4(7) . . ?
O5 C15 C16 117.5(7) . . ?
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 . . ?
O7 C17 C18 117.7(7) . . ?
O9 C17 O7 124.8(7) . . ?
O9 C17 C18 117.5(7) . . ?
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 . . ?
O8 C19 C20 116.8(7) . . ?
O10 C19 O8 126.1(7) . . ?
O10 C19 C20 117.0(7) . . ?
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 . . ?
O11 C21 C22 121.3(7) . . ?
O11 C21 C26 120.1(8) . . ?
C22 C21 C26 118.6(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 F2 119.8(9) . . ?
C25 C24 F2 118.5(9) . . ?
C25 C24 C23 121.5(9) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(8) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 118.5(8) . . ?
C21 C26 C27 122.8(8) . . ?
C25 C26 C27 118.5(7) . . ?
N3 C27 C26 126.8(8) . . ?
N3 C27 H27 116.6 . . ?
C26 C27 H27 116.6 . . ?
N3 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
N3 C28 C29 112.0(8) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.1(8) . . ?
C30 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
N4 C30 C29 115.9(8) . . ?
N4 C30 H30A 108.3 . . ?
N4 C30 H30B 108.3 . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 O13 126.6(8) . . ?
O12 C33 C34 116.3(7) . . ?
O13 C33 C34 117.2(8) . . ?
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 . . ?
O14 C35 C36 117.2(7) . . ?
O15 C35 O14 125.4(7) . . ?
O15 C35 C36 117.3(7) . . ?
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 . . ?
O17 C37 C38 118.4(7) . . ?
O19 C37 O17 123.9(7) . . ?
O19 C37 C38 117.7(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O18 C39 C40 119.3(7) . . ?
O20 C39 O18 123.8(7) . . ?
O20 C39 C40 116.8(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O21 C41 C42 120.1(8) . . ?
O21 C41 C46 122.9(8) . . ?
C46 C41 C42 116.9(8) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(9) . . ?
C44 C43 H43 120.0 . . ?
F3 C44 C43 118.7(10) . . ?
C45 C44 F3 120.2(9) . . ?
C45 C44 C43 121.0(9) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(9) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C47 121.7(9) . . ?
C45 C46 C41 120.7(9) . . ?
C45 C46 C47 117.5(8) . . ?
N5 C47 C46 125.7(8) . . ?
N5 C47 H47 117.1 . . ?
C46 C47 H47 117.1 . . ?
N5 C48 H48A 108.9 . . ?
N5 C48 H48B 108.9 . . ?
N5 C48 C49 113.2(8) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 C48 114.0(8) . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
N6 C50 C49 115.7(8) . . ?
N6 C50 H50A 108.3 . . ?
N6 C50 H50B 108.3 . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N6 C52 H52A 109.5 . . ?
N6 C52 H52B 109.5 . . ?
N6 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O22 C53 C54 117.1(8) . . ?
O23 C53 O22 125.8(8) . . ?
O23 C53 C54 117.1(8) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O24 C55 O25 125.2(7) . . ?
O24 C55 C56 118.7(7) . . ?
O25 C55 C56 116.0(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O27 C57 C58 117.7(8) . . ?
O29 C57 O27 122.6(7) . . ?
O29 C57 C58 119.6(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O28 C59 C60 119.7(7) . . ?
O30 C59 O28 122.2(7) . . ?
O30 C59 C60 118.0(7) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O31 C61 C62 121.4(8) . . ?
O31 C61 C66 122.4(8) . . ?
C62 C61 C66 116.2(9) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 C61 122.7(10) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 H63 121.0 . . ?
C62 C63 C64 118.0(11) . . ?
C64 C63 H63 121.0 . . ?
F4 C64 C63 118.0(10) . . ?
C65 C64 F4 118.7(10) . . ?
C65 C64 C63 123.3(10) . . ?
C64 C65 H65 121.0 . . ?
C64 C65 C66 118.1(10) . . ?
C66 C65 H65 121.0 . . ?
C61 C66 C67 121.4(9) . . ?
C65 C66 C61 121.7(9) . . ?
C65 C66 C67 116.3(9) . . ?
N7 C67 C66 129.0(8) . . ?
N7 C67 H67 115.5 . . ?
C66 C67 H67 115.5 . . ?
N7 C68 H68A 109.3 . . ?
N7 C68 H68B 109.3 . . ?
N7 C68 C69 111.7(8) . . ?
H68A C68 H68B 107.9 . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 108.6 . . ?
C68 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
C70 C69 C68 114.7(8) . . ?
C70 C69 H69A 108.6 . . ?
C70 C69 H69B 108.6 . . ?
N8 C70 C69 114.2(8) . . ?
N8 C70 H70A 108.7 . . ?
N8 C70 H70B 108.7 . . ?
C69 C70 H70A 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O32 C73 O33 128.7(8) . . ?
O32 C73 C74 116.3(8) . . ?
O33 C73 C74 115.0(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O34 C75 C76 117.5(7) . . ?
O35 C75 O34 124.8(7) . . ?
O35 C75 C76 117.6(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O37 C77 C78 116.6(7) . . ?
O39 C77 O37 125.4(7) . . ?
O39 C77 C78 117.9(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O38 C79 C80 119.2(7) . . ?
O40 C79 O38 122.7(7) . . ?
O40 C79 C80 118.1(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O41 C81 C82 123.2(7) . . ?
O41 C81 C86 120.4(7) . . ?
C82 C81 C86 116.4(7) . . ?
C81 C82 H82 118.2 . . ?
C83 C82 C81 123.7(8) . . ?
C83 C82 H82 118.2 . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.5(10) . . ?
C84 C83 H83 120.8 . . ?
C83 C84 F5 118.8(9) . . ?
C85 C84 F5 118.6(8) . . ?
C85 C84 C83 122.6(9) . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C86 119.4(8) . . ?
C86 C85 H85 120.3 . . ?
C85 C86 C81 119.5(8) . . ?
C85 C86 C87 118.2(8) . . ?
C87 C86 C81 122.3(8) . . ?
N9 C87 C86 128.6(8) . . ?
N9 C87 H87 115.7 . . ?
C86 C87 H87 115.7 . . ?
N9 C88 H88A 109.2 . . ?
N9 C88 H88B 109.2 . . ?
N9 C88 C89 112.2(8) . . ?
H88A C88 H88B 107.9 . . ?
C89 C88 H88A 109.2 . . ?
C89 C88 H88B 109.2 . . ?
C88 C89 H89A 108.9 . . ?
C88 C89 H89B 108.9 . . ?
C88 C89 C90 113.5(9) . . ?
H89A C89 H89B 107.7 . . ?
C90 C89 H89A 108.9 . . ?
C90 C89 H89B 108.9 . . ?
N10 C90 C89 112.9(8) . . ?
N10 C90 H90A 109.0 . . ?
N10 C90 H90B 109.0 . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
N10 C91 H91A 109.5 . . ?
N10 C91 H91B 109.5 . . ?
N10 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N10 C92 H92A 109.5 . . ?
N10 C92 H92B 109.5 . . ?
N10 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O42 C93 C94 117.5(8) . . ?
O43 C93 O42 127.1(8) . . ?
O43 C93 C94 115.4(8) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O44 C95 C96 116.6(7) . . ?
O45 C95 O44 124.6(7) . . ?
O45 C95 C96 118.7(7) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O47 C97 C98 118.2(7) . . ?
O49 C97 O47 125.3(7) . . ?
O49 C97 C98 116.5(7) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O48 C99 C100 117.0(7) . . ?
O50 C99 O48 125.2(7) . . ?
O50 C99 C100 117.8(7) . . ?
C99 C100 H10C 109.5 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10C C100 H10D 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
O51 C101 C102 121.7(7) . . ?
O51 C101 C106 120.0(8) . . ?
C102 C101 C106 118.3(8) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 C101 122.1(8) . . ?
C103 C102 H102 118.9 . . ?
C102 C103 H103 120.7 . . ?
C104 C103 C102 118.7(9) . . ?
C104 C103 H103 120.7 . . ?
F6 C104 C103 119.2(9) . . ?
F6 C104 C105 118.6(8) . . ?
C105 C104 C103 122.3(9) . . ?
C104 C105 H105 120.2 . . ?
C104 C105 C106 119.6(8) . . ?
C106 C105 H105 120.2 . . ?
C101 C106 C105 118.9(8) . . ?
C101 C106 C107 122.8(8) . . ?
C105 C106 C107 118.2(8) . . ?
N11 C107 C106 127.1(8) . . ?
N11 C107 H107 116.5 . . ?
C106 C107 H107 116.5 . . ?
N11 C108 H10F 109.0 . . ?
N11 C108 H10G 109.0 . . ?
N11 C108 C109 112.8(8) . . ?
H10F C108 H10G 107.8 . . ?
C109 C108 H10F 109.0 . . ?
C109 C108 H10G 109.0 . . ?
C108 C109 H10H 108.4 . . ?
C108 C109 H10I 108.4 . . ?
H10H C109 H10I 107.4 . . ?
C110 C109 C108 115.7(9) . . ?
C110 C109 H10H 108.4 . . ?
C110 C109 H10I 108.4 . . ?
N12 C110 C109 114.9(9) . . ?
N12 C110 H11D 108.5 . . ?
N12 C110 H11E 108.5 . . ?
C109 C110 H11D 108.5 . . ?
C109 C110 H11E 108.5 . . ?
H11D C110 H11E 107.5 . . ?
N12 C111 H11F 109.5 . . ?
N12 C111 H11G 109.5 . . ?
N12 C111 H11H 109.5 . . ?
H11F C111 H11G 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
N12 C112 H11I 109.5 . . ?
N12 C112 H11J 109.5 . . ?
N12 C112 H11K 109.5 . . ?
H11I C112 H11J 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
O52 C113 C114 116.1(8) . . ?
O53 C113 O52 126.5(8) . . ?
O53 C113 C114 117.4(8) . . ?
C113 C114 H11L 109.5 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11L C114 H11M 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
O54 C115 C116 117.0(6) . . ?
O55 C115 O54 125.8(7) . . ?
O55 C115 C116 117.2(7) . . ?
C115 C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
C115 C116 H11Q 109.5 . . ?
H11O C116 H11P 109.5 . . ?
H11O C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
O57 C117 C118 116.4(7) . . ?
O59 C117 O57 124.6(7) . . ?
O59 C117 C118 118.8(7) . . ?
C117 C118 H11R 109.5 . . ?
C117 C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11R C118 H11S 109.5 . . ?
H11R C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
O58 C119 C120 118.8(7) . . ?
O60 C119 O58 124.0(7) . . ?
O60 C119 C120 117.1(7) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
O61 C121 C122 121.7(8) . . ?
O61 C121 C126 122.9(8) . . ?
C126 C121 C122 115.5(8) . . ?
C121 C122 H122 118.5 . . ?
C123 C122 C121 123.0(9) . . ?
C123 C122 H122 118.5 . . ?
C122 C123 H123 120.8 . . ?
C122 C123 C124 118.4(11) . . ?
C124 C123 H123 120.8 . . ?
F7 C124 C123 117.6(11) . . ?
C125 C124 F7 120.1(9) . . ?
C125 C124 C123 122.3(10) . . ?
C124 C125 H125 120.3 . . ?
C124 C125 C126 119.4(9) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C127 122.0(9) . . ?
C125 C126 C121 121.5(9) . . ?
C125 C126 C127 116.3(9) . . ?
N13 C127 C126 128.0(9) . . ?
N13 C127 H127 116.0 . . ?
C126 C127 H127 116.0 . . ?
N13 C128 H12G 109.4 . . ?
N13 C128 H12H 109.4 . . ?
N13 C128 C129 111.3(8) . . ?
H12G C128 H12H 108.0 . . ?
C129 C128 H12G 109.4 . . ?
C129 C128 H12H 109.4 . . ?
C128 C129 H12I 108.6 . . ?
C128 C129 H12J 108.6 . . ?
C128 C129 C130 114.8(9) . . ?
H12I C129 H12J 107.6 . . ?
C130 C129 H12I 108.6 . . ?
C130 C129 H12J 108.6 . . ?
N14 C130 C129 114.4(8) . . ?
N14 C130 H13A 108.7 . . ?
N14 C130 H13B 108.7 . . ?
C129 C130 H13A 108.7 . . ?
C129 C130 H13B 108.7 . . ?
H13A C130 H13B 107.6 . . ?
N14 C131 H13C 109.5 . . ?
N14 C131 H13D 109.5 . . ?
N14 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
N14 C132 H13F 109.5 . . ?
N14 C132 H13G 109.5 . . ?
N14 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
O62 C133 O63 127.6(8) . . ?
O62 C133 C134 119.4(9) . . ?
O63 C133 C134 113.0(8) . . ?
C133 C134 H13I 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13I C134 H13J 109.5 . . ?
H13I C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
O64 C135 C136 118.0(7) . . ?
O65 C135 O64 125.3(7) . . ?
O65 C135 C136 116.6(7) . . ?
C135 C136 H13L 109.5 . . ?
C135 C136 H13M 109.5 . . ?
C135 C136 H13N 109.5 . . ?
H13L C136 H13M 109.5 . . ?
H13L C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
O67 C137 C138 118.3(8) . . ?
O69 C137 O67 123.7(8) . . ?
O69 C137 C138 117.9(8) . . ?
C137 C138 H13O 109.5 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13O C138 H13P 109.5 . . ?
H13O C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
O68 C139 C140 118.1(7) . . ?
O70 C139 O68 124.4(7) . . ?
O70 C139 C140 117.5(7) . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
O71 C141 C142 122.8(8) . . ?
O71 C141 C146 122.2(9) . . ?
C142 C141 C146 114.9(8) . . ?
C141 C142 H142 118.8 . . ?
C143 C142 C141 122.4(9) . . ?
C143 C142 H142 118.8 . . ?
C142 C143 H143 120.9 . . ?
C142 C143 C144 118.3(10) . . ?
C144 C143 H143 120.9 . . ?
F8 C144 C143 115.9(10) . . ?
C145 C144 F8 121.8(11) . . ?
C145 C144 C143 122.3(10) . . ?
C144 C145 H145 119.3 . . ?
C144 C145 C146 121.4(10) . . ?
C146 C145 H145 119.3 . . ?
C141 C146 C147 121.3(9) . . ?
C145 C146 C141 120.7(9) . . ?
C145 C146 C147 118.0(9) . . ?
N15 C147 C146 127.9(8) . . ?
N15 C147 H147 116.0 . . ?
C146 C147 H147 116.0 . . ?
N15 C148 H14G 109.3 . . ?
N15 C148 H14H 109.3 . . ?
N15 C148 C149 111.8(9) . . ?
H14G C148 H14H 107.9 . . ?
C149 C148 H14G 109.3 . . ?
C149 C148 H14H 109.3 . . ?
C148 C149 H14I 108.2 . . ?
C148 C149 H14J 108.2 . . ?
H14I C149 H14J 107.3 . . ?
C150 C149 C148 116.5(10) . . ?
C150 C149 H14I 108.2 . . ?
C150 C149 H14J 108.2 . . ?
N16 C150 H15A 108.2 . . ?
N16 C150 H15B 108.2 . . ?
C149 C150 N16 116.3(9) . . ?
C149 C150 H15A 108.2 . . ?
C149 C150 H15B 108.2 . . ?
H15A C150 H15B 107.4 . . ?
N16 C151 H15C 109.5 . . ?
N16 C151 H15D 109.5 . . ?
N16 C151 H15E 109.5 . . ?
H15C C151 H15D 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
N16 C152 H15F 109.5 . . ?
N16 C152 H15G 109.5 . . ?
N16 C152 H15H 109.5 . . ?
H15F C152 H15G 109.5 . . ?
H15F C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
O72 C153 C154 116.0(8) . . ?
O73 C153 O72 127.6(8) . . ?
O73 C153 C154 116.3(8) . . ?
C153 C154 H15I 109.5 . . ?
C153 C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
H15I C154 H15J 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
O74 C155 C156 117.0(7) . . ?
O75 C155 O74 124.7(7) . . ?
O75 C155 C156 118.3(7) . . ?
C155 C156 H15L 109.5 . . ?
C155 C156 H15M 109.5 . . ?
C155 C156 H15N 109.5 . . ?
H15L C156 H15M 109.5 . . ?
H15L C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
O77 C157 C158 118.6(7) . . ?
O79 C157 O77 123.8(7) . . ?
O79 C157 C158 117.5(7) . . ?
C157 C158 H15O 109.5 . . ?
C157 C158 H15P 109.5 . . ?
C157 C158 H15Q 109.5 . . ?
H15O C158 H15P 109.5 . . ?
H15O C158 H15Q 109.5 . . ?
H15P C158 H15Q 109.5 . . ?
O78 C159 C160 119.4(7) . . ?
O80 C159 O78 122.4(7) . . ?
O80 C159 C160 118.2(7) . . ?
C159 C160 H16D 109.5 . . ?
C159 C160 H16E 109.5 . . ?
C159 C160 H16F 109.5 . . ?
H16D C160 H16E 109.5 . . ?
H16D C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 143.6(7) . . . . ?
Ni1 O1 C1 C6 -40.3(9) . . . . ?
Ni1 O2 C13 O3 3.5(14) . . . . ?
Ni1 O2 C13 C14 -176.1(8) . . . . ?
Ni1 O79 C157 O77 -4.1(14) . . . . ?
Ni1 O79 C157 C158 173.8(8) . . . . ?
Ni1 N1 C7 C6 4.9(14) . . . . ?
Ni1 N1 C8 C9 51.3(11) . . . . ?
Ni1 N2 C10 C9 -57.6(11) . . . . ?
Ni2 O1 C1 C2 12.2(12) . . . . ?
Ni2 O1 C1 C6 -171.8(5) . . . . ?
Ni2 O3 C13 O2 -4.1(14) . . . . ?
Ni2 O3 C13 C14 175.5(8) . . . . ?
Ni2 O4 C15 O5 -23.6(10) . . . . ?
Ni2 O4 C15 C16 153.9(5) . . . . ?
Ni2 O7 C17 O9 165.8(5) . . . . ?
Ni2 O7 C17 C18 -14.0(10) . . . . ?
Ni2 O8 C19 O10 -16.7(10) . . . . ?
Ni2 O8 C19 C20 160.9(5) . . . . ?
Ni3 O5 C15 O4 0.7(10) . . . . ?
Ni3 O5 C15 C16 -176.9(5) . . . . ?
Ni3 O7 C17 O9 -29.0(10) . . . . ?
Ni3 O7 C17 C18 151.2(6) . . . . ?
Ni3 O8 C19 O10 109.4(8) . . . . ?
Ni3 O8 C19 C20 -73.1(8) . . . . ?
Ni3 O14 C35 O15 -107.4(8) . . . . ?
Ni3 O14 C35 C36 75.8(8) . . . . ?
Ni3 O20 C39 O18 3.4(11) . . . . ?
Ni3 O20 C39 C40 -178.7(5) . . . . ?
Ni4 O9 C17 O7 11.0(13) . . . . ?
Ni4 O9 C17 C18 -169.3(7) . . . . ?
Ni4 O11 C21 C22 -142.3(6) . . . . ?
Ni4 O11 C21 C26 40.5(9) . . . . ?
Ni4 O12 C33 O13 -3.1(13) . . . . ?
Ni4 O12 C33 C34 178.4(7) . . . . ?
Ni4 N3 C27 C26 -3.1(13) . . . . ?
Ni4 N3 C28 C29 -53.4(10) . . . . ?
Ni4 N4 C30 C29 57.5(9) . . . . ?
Ni5 O11 C21 C22 -12.3(11) . . . . ?
Ni5 O11 C21 C26 170.6(5) . . . . ?
Ni5 O13 C33 O12 -0.9(13) . . . . ?
Ni5 O13 C33 C34 177.6(7) . . . . ?
Ni5 O14 C35 O15 23.2(11) . . . . ?
Ni5 O14 C35 C36 -153.6(5) . . . . ?
Ni5 O17 C37 O19 -157.8(5) . . . . ?
Ni5 O17 C37 C38 22.1(10) . . . . ?
Ni5 O18 C39 O20 17.4(10) . . . . ?
Ni5 O18 C39 C40 -160.4(6) . . . . ?
Ni6 O15 C35 O14 -3.2(11) . . . . ?
Ni6 O15 C35 C36 173.6(5) . . . . ?
Ni6 O17 C37 O19 35.8(10) . . . . ?
Ni6 O17 C37 C38 -144.3(6) . . . . ?
Ni6 O18 C39 O20 -110.3(7) . . . . ?
Ni6 O18 C39 C40 71.8(9) . . . . ?
Ni6 O24 C55 O25 104.6(8) . . . . ?
Ni6 O24 C55 C56 -76.9(8) . . . . ?
Ni6 O30 C59 O28 -4.4(11) . . . . ?
Ni6 O30 C59 C60 -179.6(6) . . . . ?
Ni7 O19 C37 O17 -29.6(13) . . . . ?
Ni7 O19 C37 C38 150.5(7) . . . . ?
Ni7 O21 C41 C42 145.5(6) . . . . ?
Ni7 O21 C41 C46 -37.6(10) . . . . ?
Ni7 O22 C53 O23 -0.1(13) . . . . ?
Ni7 O22 C53 C54 177.0(7) . . . . ?
Ni7 N5 C47 C46 9.0(14) . . . . ?
Ni7 N5 C48 C49 52.5(11) . . . . ?
Ni7 N6 C50 C49 -58.7(10) . . . . ?
Ni8 O21 C41 C42 15.4(11) . . . . ?
Ni8 O21 C41 C46 -167.7(6) . . . . ?
Ni8 O23 C53 O22 3.0(14) . . . . ?
Ni8 O23 C53 C54 -174.2(7) . . . . ?
Ni8 O24 C55 O25 -25.2(11) . . . . ?
Ni8 O24 C55 C56 153.3(5) . . . . ?
Ni8 O27 C57 O29 166.1(5) . . . . ?
Ni8 O27 C57 C58 -11.8(11) . . . . ?
Ni8 O28 C59 O30 -17.6(10) . . . . ?
Ni8 O28 C59 C60 157.6(6) . . . . ?
Ni9 O25 C55 O24 5.1(11) . . . . ?
Ni9 O25 C55 C56 -173.5(5) . . . . ?
Ni9 O27 C57 O29 -26.4(11) . . . . ?
Ni9 O27 C57 C58 155.6(7) . . . . ?
Ni9 O28 C59 O30 111.3(7) . . . . ?
Ni9 O28 C59 C60 -73.5(9) . . . . ?
Ni9 O34 C75 O35 -104.2(7) . . . . ?
Ni9 O34 C75 C76 76.8(8) . . . . ?
Ni9 O40 C79 O38 1.2(11) . . . . ?
Ni9 O40 C79 C80 178.6(5) . . . . ?
Ni10 O29 C57 O27 9.4(14) . . . . ?
Ni10 O29 C57 C58 -172.6(7) . . . . ?
Ni10 O31 C61 C62 -147.9(7) . . . . ?
Ni10 O31 C61 C66 32.2(11) . . . . ?
Ni10 O32 C73 O33 1.5(14) . . . . ?
Ni10 O32 C73 C74 -177.8(7) . . . . ?
Ni10 N7 C67 C66 -9.2(15) . . . . ?
Ni10 N7 C68 C69 -50.7(11) . . . . ?
Ni10 N8 C70 C69 55.4(10) . . . . ?
Ni11 O31 C61 C62 -12.3(13) . . . . ?
Ni11 O31 C61 C66 167.8(6) . . . . ?
Ni11 O33 C73 O32 -3.2(14) . . . . ?
Ni11 O33 C73 C74 176.2(7) . . . . ?
Ni11 O34 C75 O35 25.4(10) . . . . ?
Ni11 O34 C75 C76 -153.6(5) . . . . ?
Ni11 O37 C77 O39 -165.6(6) . . . . ?
Ni11 O37 C77 C78 15.4(11) . . . . ?
Ni11 O38 C79 O40 19.8(10) . . . . ?
Ni11 O38 C79 C80 -157.7(6) . . . . ?
Ni12 O35 C75 O34 -3.8(10) . . . . ?
Ni12 O35 C75 C76 175.2(5) . . . . ?
Ni12 O37 C77 O39 24.9(11) . . . . ?
Ni12 O37 C77 C78 -154.1(7) . . . . ?
Ni12 O38 C79 O40 -108.0(7) . . . . ?
Ni12 O38 C79 C80 74.5(8) . . . . ?
Ni12 O44 C95 O45 107.5(7) . . . . ?
Ni12 O44 C95 C96 -75.1(8) . . . . ?
Ni12 O50 C99 O48 -5.4(11) . . . . ?
Ni12 O50 C99 C100 178.0(5) . . . . ?
Ni13 O39 C77 O37 -9.1(14) . . . . ?
Ni13 O39 C77 C78 169.9(7) . . . . ?
Ni13 O41 C81 C82 142.6(7) . . . . ?
Ni13 O41 C81 C86 -37.1(9) . . . . ?
Ni13 O42 C93 O43 6.2(13) . . . . ?
Ni13 O42 C93 C94 -174.8(7) . . . . ?
Ni13 N9 C87 C86 10.5(14) . . . . ?
Ni13 N9 C88 C89 47.2(11) . . . . ?
Ni13 N10 C90 C89 -54.4(10) . . . . ?
Ni14 O41 C81 C82 8.9(12) . . . . ?
Ni14 O41 C81 C86 -170.8(5) . . . . ?
Ni14 O43 C93 O42 -8.7(13) . . . . ?
Ni14 O43 C93 C94 172.2(7) . . . . ?
Ni14 O44 C95 O45 -23.8(10) . . . . ?
Ni14 O44 C95 C96 153.7(5) . . . . ?
Ni14 O47 C97 O49 167.3(5) . . . . ?
Ni14 O47 C97 C98 -11.1(10) . . . . ?
Ni14 O48 C99 O50 -15.8(10) . . . . ?
Ni14 O48 C99 C100 160.9(5) . . . . ?
Ni15 O45 C95 O44 0.9(10) . . . . ?
Ni15 O45 C95 C96 -176.5(5) . . . . ?
Ni15 O47 C97 O49 -28.4(11) . . . . ?
Ni15 O47 C97 C98 153.2(6) . . . . ?
Ni15 O48 C99 O50 110.2(8) . . . . ?
Ni15 O48 C99 C100 -73.1(8) . . . . ?
Ni15 O54 C115 O55 -107.3(8) . . . . ?
Ni15 O54 C115 C116 74.1(8) . . . . ?
Ni15 O60 C119 O58 6.7(11) . . . . ?
Ni15 O60 C119 C120 -177.1(6) . . . . ?
Ni16 O49 C97 O47 8.3(14) . . . . ?
Ni16 O49 C97 C98 -173.3(6) . . . . ?
Ni16 O51 C101 C102 -142.7(7) . . . . ?
Ni16 O51 C101 C106 38.9(9) . . . . ?
Ni16 O52 C113 O53 -3.4(13) . . . . ?
Ni16 O52 C113 C114 178.6(8) . . . . ?
Ni16 N11 C107 C106 -4.7(13) . . . . ?
Ni16 N11 C108 C109 -51.2(12) . . . . ?
Ni16 N12 C110 C109 58.6(10) . . . . ?
Ni17 O51 C101 C102 -10.5(12) . . . . ?
Ni17 O51 C101 C106 171.0(6) . . . . ?
Ni17 O53 C113 O52 -0.3(13) . . . . ?
Ni17 O53 C113 C114 177.8(8) . . . . ?
Ni17 O54 C115 O55 23.9(11) . . . . ?
Ni17 O54 C115 C116 -154.6(5) . . . . ?
Ni17 O57 C117 O59 -155.8(6) . . . . ?
Ni17 O57 C117 C118 27.8(10) . . . . ?
Ni17 O58 C119 O60 15.7(11) . . . . ?
Ni17 O58 C119 C120 -160.5(6) . . . . ?
Ni18 O55 C115 O54 -3.9(11) . . . . ?
Ni18 O55 C115 C116 174.6(5) . . . . ?
Ni18 O57 C117 O59 32.5(11) . . . . ?
Ni18 O57 C117 C118 -144.0(6) . . . . ?
Ni18 O58 C119 O60 -112.8(7) . . . . ?
Ni18 O58 C119 C120 71.1(9) . . . . ?
Ni18 O64 C135 O65 107.0(8) . . . . ?
Ni18 O64 C135 C136 -76.7(8) . . . . ?
Ni18 O70 C139 O68 -2.7(11) . . . . ?
Ni18 O70 C139 C140 177.7(6) . . . . ?
Ni19 O59 C117 O57 -31.9(14) . . . . ?
Ni19 O59 C117 C118 144.5(8) . . . . ?
Ni19 O61 C121 C122 147.2(7) . . . . ?
Ni19 O61 C121 C126 -32.9(10) . . . . ?
Ni19 O62 C133 O63 10.8(15) . . . . ?
Ni19 O62 C133 C134 -169.1(8) . . . . ?
Ni19 N13 C127 C126 11.2(14) . . . . ?
Ni19 N13 C128 C129 50.0(11) . . . . ?
Ni19 N14 C130 C129 -53.1(10) . . . . ?
Ni20 O61 C121 C122 13.0(12) . . . . ?
Ni20 O61 C121 C126 -167.1(6) . . . . ?
Ni20 O63 C133 O62 -12.1(15) . . . . ?
Ni20 O63 C133 C134 167.7(7) . . . . ?
Ni20 O64 C135 O65 -23.3(11) . . . . ?
Ni20 O64 C135 C136 153.0(5) . . . . ?
Ni20 O67 C137 O69 168.8(6) . . . . ?
Ni20 O67 C137 C138 -9.3(11) . . . . ?
Ni20 O68 C139 O70 -18.4(10) . . . . ?
Ni20 O68 C139 C140 161.3(6) . . . . ?
Ni21 O65 C135 O64 1.2(11) . . . . ?
Ni21 O65 C135 C136 -175.2(5) . . . . ?
Ni21 O67 C137 O69 -24.3(11) . . . . ?
Ni21 O67 C137 C138 157.7(6) . . . . ?
Ni21 O68 C139 O70 110.5(7) . . . . ?
Ni21 O68 C139 C140 -69.8(9) . . . . ?
Ni21 O74 C155 O75 -106.4(8) . . . . ?
Ni21 O74 C155 C156 73.6(8) . . . . ?
Ni21 O80 C159 O78 1.5(11) . . . . ?
Ni21 O80 C159 C160 -179.4(6) . . . . ?
Ni22 O69 C137 O67 5.4(15) . . . . ?
Ni22 O69 C137 C138 -176.6(7) . . . . ?
Ni22 O71 C141 C142 -147.0(7) . . . . ?
Ni22 O71 C141 C146 35.9(10) . . . . ?
Ni22 O72 C153 O73 -1.3(14) . . . . ?
Ni22 O72 C153 C154 -179.1(8) . . . . ?
Ni22 N15 C147 C146 -14.4(15) . . . . ?
Ni22 N15 C148 C149 -51.7(12) . . . . ?
Ni22 N16 C150 C149 54.9(11) . . . . ?
Ni23 O71 C141 C142 -14.7(13) . . . . ?
Ni23 O71 C141 C146 168.2(6) . . . . ?
Ni23 O73 C153 O72 -0.8(15) . . . . ?
Ni23 O73 C153 C154 177.0(8) . . . . ?
Ni23 O74 C155 O75 25.5(10) . . . . ?
Ni23 O74 C155 C156 -154.5(5) . . . . ?
Ni23 O77 C157 O79 -169.0(5) . . . . ?
Ni23 O77 C157 C158 13.1(11) . . . . ?
Ni23 O78 C159 O80 19.6(10) . . . . ?
Ni23 O78 C159 C160 -159.4(6) . . . . ?
Ni24 O4 C15 O5 107.9(7) . . . . ?
Ni24 O4 C15 C16 -74.5(8) . . . . ?
Ni24 O10 C19 O8 -4.5(11) . . . . ?
Ni24 O10 C19 C20 177.9(5) . . . . ?
Ni24 O75 C155 O74 -2.0(11) . . . . ?
Ni24 O75 C155 C156 177.9(5) . . . . ?
Ni24 O77 C157 O79 23.1(11) . . . . ?
Ni24 O77 C157 C158 -154.7(7) . . . . ?
Ni24 O78 C159 O80 -109.6(7) . . . . ?
Ni24 O78 C159 C160 71.3(9) . . . . ?
F1 C4 C5 C6 179.4(8) . . . . ?
F2 C24 C25 C26 -179.4(8) . . . . ?
F3 C44 C45 C46 179.3(9) . . . . ?
F4 C64 C65 C66 -179.7(11) . . . . ?
F5 C84 C85 C86 -178.7(8) . . . . ?
F6 C104 C105 C106 -179.7(9) . . . . ?
F7 C124 C125 C126 178.3(8) . . . . ?
F8 C144 C145 C146 -179.3(10) . . . . ?
O1 C1 C2 C3 -179.9(8) . . . . ?
O1 C1 C6 C5 -177.5(8) . . . . ?
O1 C1 C6 C7 -1.6(13) . . . . ?
O11 C21 C22 C23 178.9(8) . . . . ?
O11 C21 C26 C25 178.6(7) . . . . ?
O11 C21 C26 C27 3.5(12) . . . . ?
O21 C41 C42 C43 -178.8(8) . . . . ?
O21 C41 C46 C45 177.6(8) . . . . ?
O21 C41 C46 C47 -5.6(13) . . . . ?
O31 C61 C62 C63 -179.9(10) . . . . ?
O31 C61 C66 C65 178.0(10) . . . . ?
O31 C61 C66 C67 6.8(14) . . . . ?
O41 C81 C82 C83 -179.4(8) . . . . ?
O41 C81 C86 C85 -179.2(8) . . . . ?
O41 C81 C86 C87 -1.4(13) . . . . ?
O51 C101 C102 C103 177.8(8) . . . . ?
O51 C101 C106 C105 -179.9(8) . . . . ?
O51 C101 C106 C107 4.7(13) . . . . ?
O61 C121 C122 C123 -178.8(8) . . . . ?
O61 C121 C126 C125 178.6(8) . . . . ?
O61 C121 C126 C127 -7.4(13) . . . . ?
O71 C141 C142 C143 179.0(9) . . . . ?
O71 C141 C146 C145 -179.1(9) . . . . ?
O71 C141 C146 C147 3.5(14) . . . . ?
N1 C8 C9 C10 -65.9(12) . . . . ?
N3 C28 C29 C30 66.7(12) . . . . ?
N5 C48 C49 C50 -66.6(13) . . . . ?
N7 C68 C69 C70 70.0(12) . . . . ?
N9 C88 C89 C90 -70.6(11) . . . . ?
N11 C108 C109 C110 65.0(14) . . . . ?
N13 C128 C129 C130 -72.9(12) . . . . ?
N15 C148 C149 C150 66.8(15) . . . . ?
C1 C2 C3 C4 -3.3(14) . . . . ?
C1 C6 C7 N1 21.8(15) . . . . ?
C2 C1 C6 C5 -1.3(12) . . . . ?
C2 C1 C6 C7 174.7(8) . . . . ?
C2 C3 C4 F1 -177.0(9) . . . . ?
C2 C3 C4 C5 -0.1(16) . . . . ?
C3 C4 C5 C6 2.6(16) . . . . ?
C4 C5 C6 C1 -1.8(13) . . . . ?
C4 C5 C6 C7 -177.9(9) . . . . ?
C5 C6 C7 N1 -162.2(10) . . . . ?
C6 C1 C2 C3 3.9(13) . . . . ?
C7 N1 C8 C9 -133.6(10) . . . . ?
C8 N1 C7 C6 -170.2(9) . . . . ?
C8 C9 C10 N2 73.9(13) . . . . ?
C11 N2 C10 C9 -178.2(10) . . . . ?
C12 N2 C10 C9 66.0(13) . . . . ?
C21 C22 C23 C24 2.5(14) . . . . ?
C21 C26 C27 N3 -25.1(14) . . . . ?
C22 C21 C26 C25 1.4(12) . . . . ?
C22 C21 C26 C27 -173.7(8) . . . . ?
C22 C23 C24 F2 176.8(8) . . . . ?
C22 C23 C24 C25 1.8(15) . . . . ?
C23 C24 C25 C26 -4.3(15) . . . . ?
C24 C25 C26 C21 2.7(14) . . . . ?
C24 C25 C26 C27 177.9(9) . . . . ?
C25 C26 C27 N3 159.9(9) . . . . ?
C26 C21 C22 C23 -3.9(12) . . . . ?
C27 N3 C28 C29 131.7(9) . . . . ?
C28 N3 C27 C26 171.8(9) . . . . ?
C28 C29 C30 N4 -73.0(12) . . . . ?
C31 N4 C30 C29 177.7(8) . . . . ?
C32 N4 C30 C29 -67.8(11) . . . . ?
C41 C42 C43 C44 -2.0(13) . . . . ?
C41 C46 C47 N5 22.6(15) . . . . ?
C42 C41 C46 C45 -5.4(13) . . . . ?
C42 C41 C46 C47 171.5(8) . . . . ?
C42 C43 C44 F3 179.4(8) . . . . ?
C42 C43 C44 C45 1.1(15) . . . . ?
C43 C44 C45 C46 -2.5(15) . . . . ?
C44 C45 C46 C41 4.7(14) . . . . ?
C44 C45 C46 C47 -172.3(9) . . . . ?
C45 C46 C47 N5 -160.5(10) . . . . ?
C46 C41 C42 C43 4.1(12) . . . . ?
C47 N5 C48 C49 -126.7(10) . . . . ?
C48 N5 C47 C46 -171.8(9) . . . . ?
C48 C49 C50 N6 73.9(12) . . . . ?
C51 N6 C50 C49 -178.3(8) . . . . ?
C52 N6 C50 C49 65.4(12) . . . . ?
C61 C62 C63 C64 1.6(18) . . . . ?
C61 C66 C67 N7 -20.1(17) . . . . ?
C62 C61 C66 C65 -1.9(15) . . . . ?
C62 C61 C66 C67 -173.1(9) . . . . ?
C62 C63 C64 F4 177.9(12) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 C61 2.0(18) . . . . ?
C64 C65 C66 C67 173.6(11) . . . . ?
C65 C66 C67 N7 168.3(11) . . . . ?
C66 C61 C62 C63 0.1(15) . . . . ?
C67 N7 C68 C69 128.9(10) . . . . ?
C68 N7 C67 C66 171.2(10) . . . . ?
C68 C69 C70 N8 -76.1(11) . . . . ?
C71 N8 C70 C69 175.7(8) . . . . ?
C72 N8 C70 C69 -69.5(11) . . . . ?
C81 C82 C83 C84 -0.2(15) . . . . ?
C81 C86 C87 N9 16.2(15) . . . . ?
C82 C81 C86 C85 1.0(12) . . . . ?
C82 C81 C86 C87 178.8(8) . . . . ?
C82 C83 C84 F5 -179.9(8) . . . . ?
C82 C83 C84 C85 -1.6(15) . . . . ?
C83 C84 C85 C86 3.0(15) . . . . ?
C84 C85 C86 C81 -2.7(13) . . . . ?
C84 C85 C86 C87 179.4(9) . . . . ?
C85 C86 C87 N9 -165.9(10) . . . . ?
C86 C81 C82 C83 0.4(13) . . . . ?
C87 N9 C88 C89 -128.3(10) . . . . ?
C88 N9 C87 C86 -174.0(9) . . . . ?
C88 C89 C90 N10 77.9(12) . . . . ?
C91 N10 C90 C89 -176.9(9) . . . . ?
C92 N10 C90 C89 71.4(11) . . . . ?
C101 C102 C103 C104 3.5(14) . . . . ?
C101 C106 C107 N11 -24.3(15) . . . . ?
C102 C101 C106 C105 1.6(12) . . . . ?
C102 C101 C106 C107 -173.8(8) . . . . ?
C102 C103 C104 F6 177.7(9) . . . . ?
C102 C103 C104 C105 -1.1(16) . . . . ?
C103 C104 C105 C106 -0.9(16) . . . . ?
C104 C105 C106 C101 0.6(14) . . . . ?
C104 C105 C106 C107 176.2(9) . . . . ?
C105 C106 C107 N11 160.3(9) . . . . ?
C106 C101 C102 C103 -3.7(13) . . . . ?
C107 N11 C108 C109 132.1(10) . . . . ?
C108 N11 C107 C106 172.0(9) . . . . ?
C108 C109 C110 N12 -73.0(13) . . . . ?
C111 N12 C110 C109 176.8(8) . . . . ?
C112 N12 C110 C109 -65.7(11) . . . . ?
C121 C122 C123 C124 -1.0(14) . . . . ?
C121 C126 C127 N13 19.7(16) . . . . ?
C122 C121 C126 C125 -1.5(13) . . . . ?
C122 C121 C126 C127 172.5(8) . . . . ?
C122 C123 C124 F7 -178.6(9) . . . . ?
C122 C123 C124 C125 1.0(15) . . . . ?
C123 C124 C125 C126 -1.2(15) . . . . ?
C124 C125 C126 C121 1.6(14) . . . . ?
C124 C125 C126 C127 -172.8(9) . . . . ?
C125 C126 C127 N13 -166.0(10) . . . . ?
C126 C121 C122 C123 1.3(13) . . . . ?
C127 N13 C128 C129 -125.3(10) . . . . ?
C128 N13 C127 C126 -173.5(9) . . . . ?
C128 C129 C130 N14 78.5(11) . . . . ?
C131 N14 C130 C129 -173.1(9) . . . . ?
C132 N14 C130 C129 71.4(12) . . . . ?
C141 C142 C143 C144 1.3(16) . . . . ?
C141 C146 C147 N15 -15.6(16) . . . . ?
C142 C141 C146 C145 3.6(13) . . . . ?
C142 C141 C146 C147 -173.9(9) . . . . ?
C142 C143 C144 F8 179.4(10) . . . . ?
C142 C143 C144 C145 1.6(18) . . . . ?
C143 C144 C145 C146 -1.6(19) . . . . ?
C144 C145 C146 C141 -1.1(17) . . . . ?
C144 C145 C146 C147 176.4(11) . . . . ?
C145 C146 C147 N15 166.8(11) . . . . ?
C146 C141 C142 C143 -3.7(14) . . . . ?
C147 N15 C148 C149 126.8(11) . . . . ?
C148 N15 C147 C146 167.1(10) . . . . ?
C148 C149 C150 N16 -73.1(14) . . . . ?
C151 N16 C150 C149 175.0(10) . . . . ?
C152 N16 C150 C149 -68.2(12) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 2535 electrons were 
found in a volume of 12384Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
10[C6H14], 3[CH2Cl2], 0.5[H2O] per Asymmetric Unit 
which account for 2524 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 -0.010 0.001 12176 2511 '40 C6H14,12 CH2Cl2'
2 0.900 0.224 0.742 52 6 '0.5 H2O'
3 0.400 0.276 0.242 52 6 '0.5 H2O'
4 0.600 0.724 0.758 52 6 '0.5 H2O'
5 0.100 0.776 0.258 52 6 '0.5 H2O'

_platon_squeeze_void_probe_radius 1.20
_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_(l6ni3)8_sq
_database_code_depnum_ccdc_archive 'CCDC 2242514'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C178.5 H255 N16 Ni24 O85, 12[C6H14], 0.5[H2O]'
_chemical_formula_sum            'C250.50 H424 N16 Ni24 O85.50'
_chemical_formula_weight         6437.07
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   33.427(5)
_cell_length_b                   26.526(4)
_cell_length_c                   35.933(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.278(6)
_cell_angle_gamma                90
_cell_volume                     31861(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      23.473
_cell_measurement_theta_min      2.640
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1005 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.7469.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13580
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1589
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            347437
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25684
_reflns_number_total             55965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2848
_refine_ls_number_reflns         55965
_refine_ls_number_restraints     949
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.1080
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3204
_refine_ls_wR_factor_ref         0.3670
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C34
 1.55 with sigma of 0.01
 C175-C174
 1.45 with sigma of 0.01
 N15-C175
 1.35 with sigma of 0.01
 C176-C175
 1.5 with sigma of 0.01
 H15G-H15F
 2.2 with sigma of 0.01
 H37B-H39B
 2.2 with sigma of 0.01
 H15E-H149
 2.2 with sigma of 0.01
 H15Q-H66
 2.2 with sigma of 0.01
 N13-C153
 1.45 with sigma of 0.01
 H15D-H15G
 2.2 with sigma of 0.01
 H87A-H36
 2.2 with sigma of 0.01
 H53-H56B
 2.2 with sigma of 0.01
 C31-C32
 1.5 with sigma of 0.01
 H57A-H56C
 2.2 with sigma of 0.01
 C57-N5
 1.45 with sigma of 0.01
 H57A-H56A
 2.2 with sigma of 0.01
 C5A-C6A
 2.2 with sigma of 0.01
 C181-N16 = N16-C183
 1.45 with sigma of 0.02
 C6A-N16 = N16-C4A
 1.45 with sigma of 0.02
 C181-C178 = C178-C179
 1.5 with sigma of 0.02
 C176-C175 = C175-N15
 1.4 with sigma of 0.02
 H46-H11D
 2.3 with sigma of 0.01
 H11H-H11D
 2.3 with sigma of 0.01
 H10K-H11G
 2.3 with sigma of 0.01
 H10I-H11G
 2.3 with sigma of 0.01
 C181-C183
 2.368 with sigma of 0.04
 C6A-C4A
 2.368 with sigma of 0.04
 C181-C179
 2.45 with sigma of 0.04
 C176-N15
 2.425 with sigma of 0.04
 N12-C2A \\sim N12-C134
 with sigma of 0.02
 N12-C133 \\sim N12-C1A
 with sigma of 0.02
 N12-C135 \\sim N12-C3A
 with sigma of 0.02
 C133-C130 \\sim C1A-C130
 with sigma of 0.02
 C1A-C132 \\sim C133-C131
 with sigma of 0.02
 N16-C5A \\sim N16-C182
 with sigma of 0.02
 N16-C183 \\sim N16-C6A
 with sigma of 0.02
 N16-C181 \\sim N16-C4A
 with sigma of 0.02
 C181-C178 \\sim C4A-C178
 with sigma of 0.02
 C181-C180 \\sim C4A-C179
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C5
\\sim C5A \\sim C6 \\sim C6A \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11
\\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19
\\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C27 \\sim C26 \\sim C25
\\sim C30 \\sim C29 \\sim C28 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35
\\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44
\\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52
\\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60
\\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68
\\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C74 \\sim C73 \\sim C78 \\sim C77
\\sim C76 \\sim C75 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C85 \\sim C86
\\sim C87 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95
\\sim C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim
C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim
C110 \\sim C111 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim
C118 \\sim C119 \\sim C120 \\sim C126 \\sim C121 \\sim C122 \\sim C123 \\sim
C124 \\sim C125 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim
C132 \\sim C133 \\sim C134 \\sim C135 \\sim C137 \\sim C138 \\sim C139 \\sim
C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146 \\sim
C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim
C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C161 \\sim
C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167 \\sim C168 \\sim
C174 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C175 \\sim
C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181 \\sim C182 \\sim
C183 \\sim C185 \\sim C186 \\sim C187 \\sim C188 \\sim C189 \\sim C190 \\sim
C191 \\sim C192: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(C181) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C182)
\\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C183) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C158) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C176) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C133) = Uanis(C1A)
Uanis(C135) = Uanis(C3A)
Uanis(C134) = Uanis(C2A)
Uanis(C182) = Uanis(C5A)
Uanis(C183) = Uanis(C6A)
Uanis(C181) = Uanis(C4A)
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(C3A)=1-FVAR(1)
 Sof(C133)=Sof(H13I)=Sof(H13J)=Sof(C134)=Sof(C135)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(C6A)=1-FVAR(2)
 Sof(C181)=Sof(H18G)=Sof(H18H)=Sof(C182)=Sof(C183)=FVAR(2)
 Fixed Sof: O82(0.5) O83(0.5) O84(0.5) O86(0.5) O87(0.5) O88(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) C34(0.5) H34(0.5) C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C64(0.5)
 H64A(0.5) H64B(0.5) H64C(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5) C87(0.5)
 H87A(0.5) H87B(0.5) H87C(0.5) C176(0.5)
5.a Ternary CH refined with riding coordinates:
 O6(H6), O16(H16), O26(H26), O36(H36), O46(H46), O56(H56), O66(H66), O76(H76),
 C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C4A(H4AA,H4AB), C9(H9A,H9B), C13(H13A,H13B), C33(H33A,H33B),
 C37(H37A,H37B), C57(H57A,H57B), C61(H61A,H61B), C81(H81A,H81B), C82(H82A,H82B),
  C85(H85A,H85B), C105(H10D,H10E), C109(H10L,H10M), C129(H12J,H12K), C133(H13I,
 H13J), C153(H15G,H15H), C157(H15O,H15P), C177(H17A,H17B), C181(H18G,H18H)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C27(H27), C26(H26A), C29(H29), C50(H50), C51(H51),
 C53(H53), C74(H74), C77(H77), C75(H75), C98(H98), C99(H99), C101(H101),
 C122(H122), C123(H123), C125(H125), C146(H146), C147(H147), C149(H149),
 C170(H170), C171(H171), C173(H173)
5.d Fitted hexagon refined as free rotating group:
 C27(C26,C25,C30,C29,C28), C74(C73,C78,C77,C76,C75), C126(C121,C122,C123,C124,
 C125), C174(C169,C170,C171,C172,C173)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,
 H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C),
 C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C80(H80A,
 H80B,H80C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C90(H90A,H90B,H90C),
 C92(H92A,H92B,H92C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C104(H10A,H10B,
 H10C), C107(H10F,H10G,H10H), C108(H10I,H10J,H10K), C110(H11D,H11E,H11F),
 C111(H11G,H11H,H11I), C114(H11J,H11K,H11L), C116(H11M,H11N,H11O), C118(H11P,
 H11Q,H11R), C120(H12D,H12E,H12F), C128(H12G,H12H,H12I), C131(H13C,H13D,H13E),
 C132(H13F,H13G,H13H), C138(H13K,H13L,H13M), C140(H14D,H14E,H14F), C142(H14G,
 H14H,H14I), C144(H14J,H14K,H14L), C152(H15D,H15E,H15F), C155(H15I,H15J,H15K),
 C156(H15L,H15M,H15N), C158(H15Q,H15R,H15S), C159(H15T,H15U,H15V), C162(H16D,
 H16E,H16F), C164(H16G,H16H,H16I), C166(H16J,H16K,H16L), C168(H16M,H16N,H16O),
 C179(H17C,H17D,H17E), C180(H18D,H18E,H18F), C186(H18I,H18J,H18K), C188(H18L,
 H18M,H18N), C190(H19A,H19B,H19C), C192(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.07858(4) 0.73875(6) 0.57293(4) 0.0631(4) Uani 1 1 d . . . . .
Ni2 Ni 0.15834(4) 0.68991(6) 0.56373(4) 0.0600(4) Uani 1 1 d . . . . .
Ni3 Ni 0.23837(4) 0.63164(6) 0.56118(4) 0.0607(4) Uani 1 1 d . . . . .
Ni4 Ni 0.25302(5) 0.55545(7) 0.47787(4) 0.0810(5) Uani 1 1 d . . . . .
Ni5 Ni 0.31505(5) 0.61838(6) 0.51718(4) 0.0670(4) Uani 1 1 d . . . . .
Ni6 Ni 0.37022(4) 0.68903(6) 0.56320(4) 0.0645(4) Uani 1 1 d . . . . .
Ni7 Ni 0.43681(5) 0.76826(7) 0.50949(4) 0.0809(5) Uani 1 1 d . . . . .
Ni8 Ni 0.45554(5) 0.71926(7) 0.58252(4) 0.0718(4) Uani 1 1 d . . . . .
Ni9 Ni 0.46532(4) 0.65479(6) 0.65369(4) 0.0675(4) Uani 1 1 d . . . . .
Ni10 Ni 0.56155(6) 0.59128(9) 0.66451(5) 0.0969(6) Uani 1 1 d . . . . .
Ni11 Ni 0.51200(5) 0.63710(7) 0.72508(4) 0.0703(4) Uani 1 1 d . . . . .
Ni12 Ni 0.45691(4) 0.69051(6) 0.78101(4) 0.0607(4) Uani 1 1 d . . . . .
Ni13 Ni 0.50871(4) 0.75997(6) 0.85408(4) 0.0611(4) Uani 1 1 d . . . . .
Ni14 Ni 0.43309(4) 0.69898(6) 0.86190(4) 0.0601(4) Uani 1 1 d . . . . .
Ni15 Ni 0.35827(4) 0.62876(6) 0.86322(4) 0.0588(4) Uani 1 1 d . . . . .
Ni16 Ni 0.35284(4) 0.54751(6) 0.94492(4) 0.0626(4) Uani 1 1 d . . . . .
Ni17 Ni 0.28422(4) 0.59775(6) 0.90660(4) 0.0603(4) Uani 1 1 d . . . . .
Ni18 Ni 0.22118(4) 0.66007(6) 0.86272(4) 0.0578(4) Uani 1 1 d . . . . .
Ni19 Ni 0.14695(5) 0.72419(6) 0.91916(4) 0.0655(4) Uani 1 1 d . . . . .
Ni20 Ni 0.13328(4) 0.67741(6) 0.84385(4) 0.0598(4) Uani 1 1 d . . . . .
Ni21 Ni 0.12824(4) 0.61894(5) 0.76923(4) 0.0580(4) Uani 1 1 d . . . . .
Ni22 Ni 0.03704(5) 0.54592(6) 0.75369(4) 0.0661(4) Uani 1 1 d . . . . .
Ni23 Ni 0.08353(4) 0.60346(6) 0.69637(4) 0.0601(4) Uani 1 1 d . . . . .
Ni24 Ni 0.13456(4) 0.66884(5) 0.64352(4) 0.0577(4) Uani 1 1 d . . . . .
O1 O 0.1040(2) 0.6872(3) 0.5381(2) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.1098(2) 0.7972(3) 0.5469(2) 0.069(2) Uani 1 1 d . . . . .
O3 O 0.1687(2) 0.7573(3) 0.5395(2) 0.068(2) Uani 1 1 d . . . . .
O4 O 0.1466(2) 0.6259(3) 0.5951(2) 0.067(2) Uani 1 1 d . . . . .
O5 O 0.2012(2) 0.5813(3) 0.5852(2) 0.066(2) Uani 1 1 d . . . . .
O6 O 0.1266(2) 0.7235(3) 0.60627(18) 0.0575(18) Uani 1 1 d . . . . .
H6 H 0.139937 0.755297 0.614598 0.069 Uiso 1 1 calc R U . . .
O7 O 0.1934(2) 0.6505(3) 0.5260(2) 0.067(2) Uani 1 1 d . . . . .
O8 O 0.2145(2) 0.6936(3) 0.59114(19) 0.0569(18) Uani 1 1 d . . . . .
O9 O 0.2067(3) 0.6083(4) 0.4744(2) 0.083(3) Uani 1 1 d . . . . .
O10 O 0.1924(2) 0.6895(3) 0.6497(2) 0.071(2) Uani 1 1 d . . . . .
O11 O 0.2919(2) 0.6125(3) 0.4643(2) 0.079(2) Uani 1 1 d . . . . .
O12 O 0.2989(3) 0.5051(4) 0.4835(3) 0.092(3) Uani 1 1 d . . . . .
O13 O 0.3461(3) 0.5531(4) 0.5103(2) 0.082(2) Uani 1 1 d . . . . .
O14 O 0.2785(2) 0.6783(3) 0.53000(19) 0.0599(19) Uani 1 1 d . . . . .
O15 O 0.3222(2) 0.7333(3) 0.5542(2) 0.071(2) Uani 1 1 d . . . . .
O16 O 0.2644(2) 0.5784(3) 0.5301(2) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.271627 0.548806 0.545960 0.079 Uiso 1 1 calc R U . . .
O17 O 0.3643(2) 0.6638(3) 0.50941(19) 0.068(2) Uani 1 1 d . . . . .
O18 O 0.3371(2) 0.6230(3) 0.5721(2) 0.066(2) Uani 1 1 d . . . . .
O19 O 0.4124(3) 0.7068(4) 0.4805(2) 0.093(3) Uani 1 1 d . . . . .
O20 O 0.2776(2) 0.6156(3) 0.6021(2) 0.073(2) Uani 1 1 d . . . . .
O21 O 0.4801(2) 0.7220(4) 0.5303(2) 0.083(3) Uani 1 1 d . . . . .
O22 O 0.4614(3) 0.8281(4) 0.5384(3) 0.093(3) Uani 1 1 d . . . . .
O23 O 0.4767(3) 0.7896(4) 0.5918(3) 0.095(3) Uani 1 1 d . . . . .
O24 O 0.4262(2) 0.6542(3) 0.5694(2) 0.068(2) Uani 1 1 d . . . . .
O25 O 0.4440(3) 0.6040(4) 0.6176(2) 0.082(2) Uani 1 1 d . . . . .
O26 O 0.4068(2) 0.7481(3) 0.5557(2) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.396458 0.778515 0.568963 0.088 Uiso 1 1 calc R U . . .
O27 O 0.5009(2) 0.6838(3) 0.6130(2) 0.074(2) Uani 1 1 d . . . . .
O28 O 0.4292(2) 0.7144(3) 0.63536(18) 0.065(2) Uani 1 1 d . . . . .
O29 O 0.5603(3) 0.6503(5) 0.6244(3) 0.113(4) Uani 1 1 d . . . . .
O30 O 0.3644(2) 0.7085(3) 0.61719(19) 0.068(2) Uani 1 1 d . . . . .
O31 O 0.5696(2) 0.6457(4) 0.7047(2) 0.085(3) Uani 1 1 d . . . . .
O32 O 0.5635(3) 0.5362(4) 0.7051(3) 0.114(4) Uani 1 1 d . . . . .
O33 O 0.5271(3) 0.5709(3) 0.7490(2) 0.077(2) Uani 1 1 d . . . . .
O34 O 0.4924(2) 0.7002(4) 0.6960(2) 0.074(2) Uani 1 1 d . . . . .
O35 O 0.4641(2) 0.7450(3) 0.7414(2) 0.072(2) Uani 1 1 d . . . . .
O36 O 0.5027(2) 0.6026(3) 0.6753(2) 0.076(2) Uani 1 1 d . . . . .
H36 H 0.488528 0.569768 0.678770 0.091 Uiso 1 1 calc DR U . . .
O37 O 0.5155(2) 0.6744(3) 0.77549(19) 0.0626(19) Uani 1 1 d . . . . .
O38 O 0.4526(2) 0.6308(3) 0.74354(19) 0.065(2) Uani 1 1 d . . . . .
O39 O 0.5448(2) 0.7104(3) 0.8245(2) 0.070(2) Uani 1 1 d . . . . .
O40 O 0.4211(2) 0.6302(3) 0.6880(2) 0.070(2) Uani 1 1 d . . . . .
O41 O 0.4884(2) 0.7005(3) 0.88690(19) 0.0614(19) Uani 1 1 d . . . . .
O42 O 0.4732(2) 0.8100(3) 0.8827(2) 0.067(2) Uani 1 1 d . . . . .
O43 O 0.4181(2) 0.7625(3) 0.88907(19) 0.066(2) Uani 1 1 d . . . . .
O44 O 0.4483(2) 0.6395(3) 0.82667(18) 0.0614(19) Uani 1 1 d . . . . .
O45 O 0.3984(2) 0.5863(3) 0.83475(19) 0.0619(19) Uani 1 1 d . . . . .
O46 O 0.4610(2) 0.7406(3) 0.82236(18) 0.0584(18) Uani 1 1 d . . . . .
H46 H 0.444722 0.771185 0.816298 0.070 Uiso 1 1 calc DR U . . .
O47 O 0.4020(2) 0.6520(3) 0.89819(18) 0.0595(19) Uani 1 1 d . . . . .
O48 O 0.3764(2) 0.6958(3) 0.83622(18) 0.0548(17) Uani 1 1 d . . . . .
O49 O 0.3922(2) 0.6072(3) 0.9496(2) 0.067(2) Uani 1 1 d . . . . .
O50 O 0.3971(2) 0.7061(3) 0.77710(19) 0.0612(19) Uani 1 1 d . . . . .
O51 O 0.3061(2) 0.5943(3) 0.95968(19) 0.073(2) Uani 1 1 d . . . . .
O52 O 0.3129(3) 0.4890(3) 0.9424(2) 0.071(2) Uani 1 1 d . . . . .
O53 O 0.2611(2) 0.5282(3) 0.9142(2) 0.068(2) Uani 1 1 d . . . . .
O54 O 0.3139(2) 0.6649(3) 0.89473(18) 0.0585(18) Uani 1 1 d . . . . .
O55 O 0.2638(2) 0.7130(3) 0.8727(2) 0.067(2) Uani 1 1 d . . . . .
O56 O 0.3393(2) 0.5688(3) 0.89159(18) 0.0575(18) Uani 1 1 d . . . . .
H56 H 0.336183 0.538833 0.874966 0.069 Uiso 1 1 calc R U . . .
O57 O 0.2293(2) 0.6328(3) 0.91495(19) 0.0596(19) Uani 1 1 d . . . . .
O58 O 0.26206(19) 0.6006(3) 0.85168(18) 0.0519(17) Uani 1 1 d . . . . .
O59 O 0.1773(2) 0.6644(3) 0.94617(19) 0.067(2) Uani 1 1 d . . . . .
O60 O 0.3195(2) 0.6095(3) 0.8213(2) 0.067(2) Uani 1 1 d . . . . .
O61 O 0.1095(2) 0.6737(3) 0.89611(19) 0.065(2) Uani 1 1 d . . . . .
O62 O 0.1172(2) 0.7821(3) 0.8916(2) 0.068(2) Uani 1 1 d . . . . .
O63 O 0.1067(2) 0.7447(3) 0.8356(2) 0.068(2) Uani 1 1 d . . . . .
O64 O 0.1692(2) 0.6159(3) 0.8534(2) 0.0603(19) Uani 1 1 d . . . . .
O65 O 0.1548(2) 0.5679(3) 0.8039(2) 0.065(2) Uani 1 1 d . . . . .
O66 O 0.1793(2) 0.7122(3) 0.87231(18) 0.0563(18) Uani 1 1 d . . . . .
H66 H 0.186523 0.744946 0.860245 0.068 Uiso 1 1 calc DR U . . .
O67 O 0.0904(2) 0.6383(3) 0.81077(19) 0.0621(19) Uani 1 1 d . . . . .
O68 O 0.1599(2) 0.6813(3) 0.79132(18) 0.0532(17) Uani 1 1 d . . . . .
O69 O 0.0342(2) 0.6003(3) 0.7960(2) 0.069(2) Uani 1 1 d . . . . .
O70 O 0.2236(2) 0.6823(3) 0.80916(19) 0.0609(19) Uani 1 1 d . . . . .
O71 O 0.0254(2) 0.6008(3) 0.7151(2) 0.071(2) Uani 1 1 d . . . . .
O72 O 0.0376(3) 0.4941(3) 0.7103(2) 0.078(2) Uani 1 1 d . . . . .
O73 O 0.0739(2) 0.5379(3) 0.6694(2) 0.067(2) Uani 1 1 d . . . . .
O74 O 0.0984(2) 0.6644(3) 0.72897(19) 0.0607(19) Uani 1 1 d . . . . .
O75 O 0.1231(2) 0.7170(3) 0.6868(2) 0.0608(19) Uani 1 1 d . . . . .
O76 O 0.0944(2) 0.5640(3) 0.74505(19) 0.0635(19) Uani 1 1 d . . . . .
H76 H 0.110739 0.533202 0.740105 0.076 Uiso 1 1 calc R U . . .
O77 O 0.0769(2) 0.6431(3) 0.6472(2) 0.065(2) Uani 1 1 d . . . . .
O78 O 0.1433(2) 0.6063(3) 0.67863(19) 0.0585(18) Uani 1 1 d . . . . .
O79 O 0.0486(2) 0.6799(3) 0.5977(2) 0.065(2) Uani 1 1 d . . . . .
O80 O 0.1732(2) 0.6021(3) 0.73423(19) 0.0600(19) Uani 1 1 d . . . . .
O81 O 0.0230(4) 0.5337(5) 0.4708(3) 0.124(4) Uani 1 1 d . . . . .
O82 O 0.2299(8) 0.7575(10) 0.3694(6) 0.123(7) Uani 0.5 1 d . U P . .
O83 O 0.5380(6) 0.5622(6) 0.4441(4) 0.086(6) Uani 0.5 1 d . . P . .
O84 O 0.6545(7) 0.8157(9) 0.6674(6) 0.118(7) Uani 0.5 1 d . U P . .
O85 O 0.6060(4) 0.5525(4) 0.8918(3) 0.139(5) Uani 1 1 d . . . . .
O86 O 0.3457(7) 0.7412(7) 1.0633(6) 0.115(7) Uani 0.5 1 d . U P . .
O87 O 0.0577(7) 0.5080(6) 0.9788(5) 0.102(6) Uani 0.5 1 d . . P . .
O88 O -0.0781(8) 0.7549(8) 0.7573(8) 0.153(11) Uani 0.5 1 d . . P . .
N1 N 0.0347(3) 0.7454(4) 0.5340(3) 0.074(3) Uani 1 1 d . . . . .
N2 N 0.0544(3) 0.7940(3) 0.6111(3) 0.070(3) Uani 1 1 d . . . . .
N3 N 0.2452(3) 0.5436(5) 0.4236(3) 0.100(4) Uani 1 1 d . . . . .
N4 N 0.2119(4) 0.4941(5) 0.4914(4) 0.108(4) Uani 1 1 d . . . . .
N5 N 0.4744(3) 0.7814(5) 0.4656(3) 0.092(4) Uani 1 1 d D . . . .
N6 N 0.3902(4) 0.8175(5) 0.4890(4) 0.097(4) Uani 1 1 d . . . . .
N7 N 0.6205(5) 0.5882(8) 0.6612(4) 0.140(6) Uani 1 1 d . . . . .
N8 N 0.5505(5) 0.5318(5) 0.6250(3) 0.121(5) Uani 1 1 d . . . . .
N9 N 0.5527(3) 0.7683(4) 0.8928(3) 0.066(3) Uani 1 1 d . . . . .
N10 N 0.5297(3) 0.8228(4) 0.8208(3) 0.069(3) Uani 1 1 d . . . . .
N11 N 0.3609(3) 0.5353(4) 1.0004(2) 0.070(3) Uani 1 1 d . . . . .
N12 N 0.4016(3) 0.4973(4) 0.9296(3) 0.073(3) Uani 1 1 d D . . . .
N13 N 0.1090(3) 0.7258(4) 0.9643(3) 0.078(3) Uani 1 1 d D . . . .
N14 N 0.1881(4) 0.7823(4) 0.9425(3) 0.082(3) Uani 1 1 d . . . . .
N15 N -0.0225(3) 0.5382(4) 0.7587(3) 0.084(3) Uani 1 1 d D . . . .
N16 N 0.0489(3) 0.4852(4) 0.7931(3) 0.078(3) Uani 1 1 d D . . . .
C1 C 0.0827(4) 0.6540(5) 0.5231(3) 0.068(3) Uani 1 1 d . U . . .
C1A C 0.4138(12) 0.4603(10) 0.9572(6) 0.077(3) Uani 0.316(13) 1 d D U P A 2
H1AA H 0.439931 0.446634 0.949076 0.092 Uiso 0.316(13) 1 calc R U P A 2
H1AB H 0.394402 0.432197 0.955851 0.092 Uiso 0.316(13) 1 calc R U P A 2
C2 C 0.0996(4) 0.6056(5) 0.5161(3) 0.074(3) Uani 1 1 d . U . . .
H2 H 0.126623 0.599749 0.523169 0.089 Uiso 1 1 calc R U . . .
C2A C 0.4352(11) 0.5270(16) 0.9142(13) 0.083(4) Uani 0.316(13) 1 d D U P A 2
C3 C 0.0786(4) 0.5672(6) 0.4997(3) 0.085(3) Uani 1 1 d . U . . .
H3 H 0.090055 0.534683 0.496693 0.102 Uiso 1 1 calc R U . . .
C3A C 0.3849(14) 0.4630(16) 0.8999(12) 0.093(5) Uani 0.316(13) 1 d D U P A 2
C4 C 0.0403(4) 0.5774(6) 0.4879(4) 0.088(3) Uani 1 1 d . U . . .
C4A C 0.0172(6) 0.4818(16) 0.8215(6) 0.102(3) Uani 0.358(14) 1 d D U P B 2
H4AA H 0.014525 0.514722 0.834154 0.122 Uiso 0.358(14) 1 calc R U P B 2
H4AB H 0.024887 0.456348 0.840355 0.122 Uiso 0.358(14) 1 calc R U P B 2
C5 C 0.0236(4) 0.6208(5) 0.4914(3) 0.080(3) Uani 1 1 d . U . . .
H5 H -0.002943 0.625061 0.482372 0.096 Uiso 1 1 calc R U . . .
C5A C 0.0526(12) 0.4362(11) 0.7783(10) 0.092(5) Uani 0.358(14) 1 d D U P B 2
C6 C 0.0437(4) 0.6638(5) 0.5088(3) 0.074(3) Uani 1 1 d . U . . .
C6A C 0.0850(8) 0.4895(16) 0.8152(11) 0.119(5) Uani 0.358(14) 1 d D U P B 2
C7 C 0.0254(4) 0.7105(5) 0.5094(3) 0.069(3) Uani 1 1 d . U . . .
C8 C -0.0054(4) 0.7196(5) 0.4770(4) 0.087(4) Uani 1 1 d . U . . .
H8A H -0.032610 0.720000 0.487057 0.130 Uiso 1 1 calc R U . . .
H8B H -0.003104 0.692500 0.458589 0.130 Uiso 1 1 calc R U . . .
H8C H 0.000222 0.752049 0.465048 0.130 Uiso 1 1 calc R U . . .
C9 C 0.0160(4) 0.7960(5) 0.5309(4) 0.085(3) Uani 1 1 d . U . . .
H9A H 0.036927 0.821025 0.524874 0.102 Uiso 1 1 calc R U . . .
H9B H -0.003541 0.795684 0.510052 0.102 Uiso 1 1 calc R U . . .
C10 C -0.0038(5) 0.8111(6) 0.5637(4) 0.098(3) Uani 1 1 d . U . . .
C11 C -0.0246(4) 0.8628(5) 0.5566(4) 0.100(4) Uani 1 1 d . U . . .
H11A H -0.004774 0.889923 0.558520 0.150 Uiso 1 1 calc R U . . .
H11B H -0.045569 0.868048 0.575146 0.150 Uiso 1 1 calc R U . . .
H11C H -0.036501 0.862950 0.531619 0.150 Uiso 1 1 calc R U . . .
C12 C -0.0319(5) 0.7766(6) 0.5781(5) 0.115(5) Uani 1 1 d . U . . .
H12A H -0.056025 0.776857 0.562457 0.173 Uiso 1 1 calc R U . . .
H12B H -0.038958 0.786361 0.603548 0.173 Uiso 1 1 calc R U . . .
H12C H -0.020348 0.742665 0.578269 0.173 Uiso 1 1 calc R U . . .
C13 C 0.0288(5) 0.8301(6) 0.5937(5) 0.108(4) Uani 1 1 d . U . . .
H13A H 0.046026 0.855244 0.581208 0.129 Uiso 1 1 calc R U . . .
H13B H 0.014251 0.848020 0.613626 0.129 Uiso 1 1 calc R U . . .
C14 C 0.0878(6) 0.8242(7) 0.6269(6) 0.145(8) Uani 1 1 d . . . . .
H14A H 0.104451 0.802782 0.642854 0.217 Uiso 1 1 calc R U . . .
H14B H 0.076904 0.852102 0.641594 0.217 Uiso 1 1 calc R U . . .
H14C H 0.104084 0.837825 0.606601 0.217 Uiso 1 1 calc R U . . .
C15 C 0.0383(6) 0.7712(8) 0.6441(4) 0.142(8) Uani 1 1 d . . . . .
H15A H 0.009672 0.764703 0.640462 0.213 Uiso 1 1 calc R U . . .
H15B H 0.042024 0.794043 0.665278 0.213 Uiso 1 1 calc R U . . .
H15C H 0.052156 0.739339 0.649080 0.213 Uiso 1 1 calc R U . . .
C16 C -0.0138(6) 0.5410(7) 0.4552(6) 0.151(8) Uani 1 1 d . . . . .
H16A H -0.010786 0.557683 0.431068 0.227 Uiso 1 1 calc R U . . .
H16B H -0.029985 0.562141 0.471646 0.227 Uiso 1 1 calc R U . . .
H16C H -0.026975 0.508330 0.451717 0.227 Uiso 1 1 calc R U . . .
C17 C 0.1453(4) 0.7948(5) 0.5350(3) 0.069(3) Uani 1 1 d . U . . .
C18 C 0.1634(4) 0.8381(6) 0.5150(4) 0.093(4) Uani 1 1 d . U . . .
H18A H 0.143189 0.854000 0.499044 0.139 Uiso 1 1 calc R U . . .
H18B H 0.185673 0.826189 0.499682 0.139 Uiso 1 1 calc R U . . .
H18C H 0.173381 0.862796 0.533130 0.139 Uiso 1 1 calc R U . . .
C19 C 0.1663(4) 0.5833(5) 0.5934(3) 0.066(3) Uani 1 1 d . U . . .
C20 C 0.1416(4) 0.5386(5) 0.6042(3) 0.072(3) Uani 1 1 d . U . . .
H20A H 0.121513 0.532111 0.584787 0.108 Uiso 1 1 calc R U . . .
H20B H 0.128153 0.545416 0.627815 0.108 Uiso 1 1 calc R U . . .
H20C H 0.158921 0.509028 0.606914 0.108 Uiso 1 1 calc R U . . .
C21 C 0.1916(4) 0.6449(5) 0.4900(3) 0.065(3) Uani 1 1 d . U . . .
C22 C 0.1690(4) 0.6839(6) 0.4684(3) 0.086(4) Uani 1 1 d . U . . .
H22A H 0.142028 0.687457 0.478767 0.130 Uiso 1 1 calc R U . . .
H22B H 0.167015 0.673561 0.442301 0.130 Uiso 1 1 calc R U . . .
H22C H 0.183008 0.716254 0.470102 0.130 Uiso 1 1 calc R U . . .
C23 C 0.2187(4) 0.6977(4) 0.6257(3) 0.063(3) Uani 1 1 d . U . . .
C24 C 0.2582(4) 0.7137(6) 0.6407(4) 0.090(4) Uani 1 1 d . U . . .
H24A H 0.272828 0.684146 0.649897 0.135 Uiso 1 1 calc R U . . .
H24B H 0.254207 0.737534 0.661223 0.135 Uiso 1 1 calc R U . . .
H24C H 0.273677 0.730039 0.621002 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2755(4) 0.7342(4) 0.4225(3) 0.147(4) Uani 1 1 d G U . . .
H27 H 0.282184 0.768431 0.427053 0.177 Uiso 1 1 calc R U . . .
C26 C 0.2908(4) 0.6965(5) 0.4455(3) 0.133(4) Uani 1 1 d G U . . .
H26A H 0.307812 0.705102 0.465729 0.159 Uiso 1 1 calc R U . . .
C25 C 0.2810(4) 0.6464(4) 0.4388(3) 0.120(4) Uani 1 1 d G U . . .
C30 C 0.2561(4) 0.6339(4) 0.4092(3) 0.122(4) Uani 1 1 d G U . . .
C29 C 0.2408(4) 0.6715(5) 0.3862(3) 0.135(4) Uani 1 1 d G U . . .
H29 H 0.223774 0.662908 0.365945 0.162 Uiso 1 1 calc R U . . .
C28 C 0.2506(4) 0.7216(4) 0.3929(3) 0.154(5) Uani 1 1 d G U . . .
C31 C 0.2498(6) 0.5813(8) 0.3971(4) 0.127(4) Uani 1 1 d D U . . .
C32 C 0.2397(7) 0.5658(8) 0.3577(4) 0.155(7) Uani 1 1 d D U . . .
H32A H 0.250614 0.532191 0.352795 0.232 Uiso 1 1 calc R U . . .
H32B H 0.251451 0.590076 0.340272 0.232 Uiso 1 1 calc R U . . .
H32C H 0.210614 0.565255 0.354391 0.232 Uiso 1 1 calc R U . . .
C33 C 0.2436(9) 0.4926(10) 0.4103(7) 0.083(6) Uani 0.5 1 d . U P . .
H33A H 0.267825 0.474228 0.418644 0.100 Uiso 0.5 1 calc R U P . .
H33B H 0.243246 0.492574 0.382711 0.100 Uiso 0.5 1 calc R U P . .
C34 C 0.2071(10) 0.4663(11) 0.4245(6) 0.096(5) Uani 0.5 1 d D U P . .
H34 H 0.182299 0.486548 0.419795 0.115 Uiso 0.5 1 calc R U P . .
C35 C 0.2050(9) 0.4183(10) 0.4073(7) 0.093(7) Uani 0.5 1 d . U P . .
H35A H 0.204613 0.422412 0.380160 0.140 Uiso 0.5 1 calc R U P . .
H35B H 0.180593 0.400976 0.415177 0.140 Uiso 0.5 1 calc R U P . .
H35C H 0.228413 0.398269 0.414556 0.140 Uiso 0.5 1 calc R U P . .
C37 C 0.2110(11) 0.4507(11) 0.4663(6) 0.103(6) Uani 0.5 1 d D U P . .
H37A H 0.188177 0.428734 0.472930 0.124 Uiso 0.5 1 calc R U P . .
H37B H 0.235872 0.430867 0.469691 0.124 Uiso 0.5 1 calc DR U P . .
C38 C 0.1760(10) 0.5121(11) 0.5071(9) 0.109(11) Uani 0.5 1 d . . P . .
H38A H 0.179356 0.547446 0.514389 0.164 Uiso 0.5 1 calc R U P . .
H38B H 0.169341 0.491918 0.529056 0.164 Uiso 0.5 1 calc R U P . .
H38C H 0.154313 0.509420 0.488725 0.164 Uiso 0.5 1 calc R U P . .
C39 C 0.2288(10) 0.4675(12) 0.5285(9) 0.111(10) Uani 0.5 1 d . U P . .
H39A H 0.258098 0.468935 0.528630 0.166 Uiso 0.5 1 calc R U P . .
H39B H 0.220144 0.432170 0.529044 0.166 Uiso 0.5 1 calc DR U P . .
H39C H 0.218467 0.485046 0.550425 0.166 Uiso 0.5 1 calc R U P . .
C40 C 0.2130(14) 0.7959(16) 0.3865(13) 0.160(18) Uani 0.5 1 d . . P . .
H40A H 0.233337 0.821300 0.392479 0.240 Uiso 0.5 1 calc R U P . .
H40B H 0.200477 0.784166 0.409582 0.240 Uiso 0.5 1 calc R U P . .
H40C H 0.192544 0.810857 0.370294 0.240 Uiso 0.5 1 calc R U P . .
C41 C 0.3315(6) 0.5125(7) 0.4998(4) 0.100(5) Uani 1 1 d . U . . .
C42 C 0.3576(5) 0.4662(6) 0.5073(5) 0.117(5) Uani 1 1 d . U . . .
H42A H 0.384236 0.471569 0.496780 0.175 Uiso 1 1 calc R U . . .
H42B H 0.345293 0.436499 0.495664 0.175 Uiso 1 1 calc R U . . .
H42C H 0.359890 0.460760 0.534179 0.175 Uiso 1 1 calc R U . . .
C43 C 0.2898(4) 0.7236(6) 0.5403(4) 0.073(3) Uani 1 1 d . U . . .
C44 C 0.2620(4) 0.7658(5) 0.5299(4) 0.083(4) Uani 1 1 d . U . . .
H44A H 0.254807 0.762954 0.503512 0.125 Uiso 1 1 calc R U . . .
H44B H 0.275383 0.798167 0.534288 0.125 Uiso 1 1 calc R U . . .
H44C H 0.237823 0.763823 0.545070 0.125 Uiso 1 1 calc R U . . .
C45 C 0.3902(4) 0.6709(6) 0.4827(3) 0.078(4) Uani 1 1 d . U . . .
C46 C 0.3905(5) 0.6298(7) 0.4536(4) 0.109(5) Uani 1 1 d . U . . .
H46A H 0.411198 0.605025 0.459799 0.164 Uiso 1 1 calc R U . . .
H46B H 0.396045 0.644531 0.429165 0.164 Uiso 1 1 calc R U . . .
H46C H 0.364292 0.613126 0.452970 0.164 Uiso 1 1 calc R U . . .
C47 C 0.3170(4) 0.6145(5) 0.6006(3) 0.071(3) Uani 1 1 d . U . . .
C48 C 0.3379(4) 0.6056(6) 0.6383(4) 0.093(4) Uani 1 1 d . U . . .
H48A H 0.348912 0.637547 0.647505 0.140 Uiso 1 1 calc R U . . .
H48B H 0.359591 0.581156 0.635228 0.140 Uiso 1 1 calc R U . . .
H48C H 0.318461 0.592565 0.656224 0.140 Uiso 1 1 calc R U . . .
C49 C 0.4952(4) 0.6870(6) 0.5090(4) 0.088(3) Uani 1 1 d . U . . .
C50 C 0.5049(4) 0.6388(6) 0.5237(4) 0.094(3) Uani 1 1 d . U . . .
H50 H 0.501754 0.632537 0.549574 0.112 Uiso 1 1 calc R U . . .
C51 C 0.5189(5) 0.6009(6) 0.5008(4) 0.101(3) Uani 1 1 d . U . . .
H51 H 0.525715 0.569560 0.511905 0.121 Uiso 1 1 calc R U . . .
C52 C 0.5233(5) 0.6056(7) 0.4645(4) 0.105(4) Uani 1 1 d . U . . .
C53 C 0.5165(5) 0.6488(5) 0.4500(4) 0.101(3) Uani 1 1 d . U . . .
H53 H 0.521808 0.652382 0.424165 0.122 Uiso 1 1 calc DR U . . .
C54 C 0.5010(4) 0.6935(6) 0.4698(4) 0.094(3) Uani 1 1 d . U . . .
C55 C 0.4963(5) 0.7432(7) 0.4501(4) 0.098(4) Uani 1 1 d . U . . .
C56 C 0.5244(5) 0.7579(5) 0.4163(4) 0.119(5) Uani 1 1 d . U . . .
H56A H 0.508285 0.773085 0.396442 0.179 Uiso 1 1 calc DR U . . .
H56B H 0.537642 0.727532 0.406912 0.179 Uiso 1 1 calc DR U . . .
H56C H 0.544634 0.782083 0.424820 0.179 Uiso 1 1 calc DR U . . .
C57 C 0.4747(5) 0.8326(4) 0.4518(5) 0.119(5) Uani 1 1 d D U . . .
H57A H 0.496749 0.836410 0.433727 0.143 Uiso 1 1 calc DR U . . .
H57B H 0.479794 0.855990 0.472715 0.143 Uiso 1 1 calc R U . . .
C58 C 0.4354(6) 0.8468(7) 0.4329(5) 0.122(4) Uani 1 1 d . U . . .
C59 C 0.4425(7) 0.8963(7) 0.4110(6) 0.163(7) Uani 1 1 d . U . . .
H59A H 0.452761 0.922208 0.427932 0.244 Uiso 1 1 calc R U . . .
H59B H 0.417154 0.907685 0.399997 0.244 Uiso 1 1 calc R U . . .
H59C H 0.461936 0.890152 0.391223 0.244 Uiso 1 1 calc R U . . .
C60 C 0.4228(6) 0.8095(7) 0.4032(4) 0.118(5) Uani 1 1 d . U . . .
H60A H 0.440598 0.812558 0.381745 0.177 Uiso 1 1 calc R U . . .
H60B H 0.395224 0.816490 0.395450 0.177 Uiso 1 1 calc R U . . .
H60C H 0.424485 0.775166 0.413245 0.177 Uiso 1 1 calc R U . . .
C61 C 0.4043(6) 0.8593(7) 0.4631(5) 0.127(5) Uani 1 1 d . U . . .
H61A H 0.415477 0.886628 0.478698 0.152 Uiso 1 1 calc R U . . .
H61B H 0.380347 0.873156 0.450335 0.152 Uiso 1 1 calc R U . . .
C62 C 0.3700(6) 0.8428(7) 0.5187(5) 0.126(6) Uani 1 1 d . . . . .
H62A H 0.355555 0.817971 0.533725 0.189 Uiso 1 1 calc R U . . .
H62B H 0.350969 0.867161 0.508274 0.189 Uiso 1 1 calc R U . . .
H62C H 0.389590 0.860398 0.534291 0.189 Uiso 1 1 calc R U . . .
C63 C 0.3553(5) 0.7919(7) 0.4709(5) 0.113(5) Uani 1 1 d . . . . .
H63A H 0.365013 0.767904 0.452223 0.170 Uiso 1 1 calc R U . . .
H63B H 0.338217 0.817073 0.458784 0.170 Uiso 1 1 calc R U . . .
H63C H 0.339854 0.773755 0.489753 0.170 Uiso 1 1 calc R U . . .
C64 C 0.5589(10) 0.5747(9) 0.4139(7) 0.094(10) Uani 0.5 1 d . . P . .
H64A H 0.541831 0.593776 0.396749 0.141 Uiso 0.5 1 calc R U P . .
H64B H 0.568381 0.543978 0.401580 0.141 Uiso 0.5 1 calc R U P . .
H64C H 0.581907 0.595384 0.421266 0.141 Uiso 0.5 1 calc R U P . .
C65 C 0.4787(5) 0.8287(7) 0.5710(4) 0.096(4) Uani 1 1 d . U . . .
C66 C 0.4961(5) 0.8730(6) 0.5865(4) 0.111(5) Uani 1 1 d . U . . .
H66A H 0.486081 0.877950 0.611798 0.167 Uiso 1 1 calc R U . . .
H66B H 0.488931 0.902127 0.571093 0.167 Uiso 1 1 calc R U . . .
H66C H 0.525259 0.869286 0.587189 0.167 Uiso 1 1 calc R U . . .
C67 C 0.4310(4) 0.6113(6) 0.5841(3) 0.074(3) Uani 1 1 d . U . . .
C68 C 0.4212(4) 0.5642(6) 0.5616(4) 0.090(4) Uani 1 1 d . U . . .
H68A H 0.440835 0.537811 0.567260 0.136 Uiso 1 1 calc R U . . .
H68B H 0.422263 0.572259 0.534953 0.136 Uiso 1 1 calc R U . . .
H68C H 0.394378 0.552343 0.567910 0.136 Uiso 1 1 calc R U . . .
C69 C 0.5385(5) 0.6834(7) 0.6120(4) 0.093(4) Uani 1 1 d . U . . .
C70 C 0.5584(4) 0.7283(7) 0.5946(5) 0.120(5) Uani 1 1 d . U . . .
H70A H 0.545315 0.736083 0.570806 0.181 Uiso 1 1 calc R U . . .
H70B H 0.586726 0.720755 0.590267 0.181 Uiso 1 1 calc R U . . .
H70C H 0.556214 0.757375 0.611273 0.181 Uiso 1 1 calc R U . . .
C71 C 0.3911(4) 0.7167(5) 0.6408(3) 0.075(3) Uani 1 1 d . U . . .
C72 C 0.3769(4) 0.7352(5) 0.6793(3) 0.080(4) Uani 1 1 d . U . . .
H72A H 0.395875 0.724180 0.698473 0.120 Uiso 1 1 calc R U . . .
H72B H 0.350405 0.721072 0.684518 0.120 Uiso 1 1 calc R U . . .
H72C H 0.375288 0.772100 0.679265 0.120 Uiso 1 1 calc R U . . .
C74 C 0.5806(3) 0.7323(6) 0.7106(3) 0.128(4) Uani 1 1 d G U . . .
H74 H 0.557972 0.735802 0.726275 0.153 Uiso 1 1 calc R U . . .
C73 C 0.5932(3) 0.6847(5) 0.6997(4) 0.125(4) Uani 1 1 d G U . . .
C78 C 0.6263(4) 0.6796(5) 0.6767(4) 0.139(4) Uani 1 1 d G U . . .
C77 C 0.6468(3) 0.7221(6) 0.6646(3) 0.148(5) Uani 1 1 d G U . . .
H77 H 0.669399 0.718627 0.648946 0.177 Uiso 1 1 calc R U . . .
C76 C 0.6341(4) 0.7698(5) 0.6756(4) 0.152(5) Uani 1 1 d G U . . .
C75 C 0.6010(4) 0.7749(4) 0.6985(4) 0.141(5) Uani 1 1 d G U . . .
H75 H 0.592407 0.807443 0.705991 0.169 Uiso 1 1 calc R U . . .
C79 C 0.6438(6) 0.6315(11) 0.6694(7) 0.154(5) Uani 1 1 d . U . . .
C80 C 0.6906(6) 0.6214(10) 0.6703(7) 0.193(8) Uani 1 1 d . U . . .
H80A H 0.698161 0.606825 0.694380 0.289 Uiso 1 1 calc R U . . .
H80B H 0.704952 0.653224 0.666654 0.289 Uiso 1 1 calc R U . . .
H80C H 0.697638 0.597829 0.650342 0.289 Uiso 1 1 calc R U . . .
C81 C 0.6390(7) 0.5360(10) 0.6572(5) 0.172(7) Uani 1 1 d . U . . .
H81A H 0.668356 0.538203 0.660431 0.207 Uiso 1 1 calc R U . . .
H81B H 0.628291 0.513279 0.676588 0.207 Uiso 1 1 calc R U . . .
C82 C 0.6296(7) 0.5166(11) 0.6212(6) 0.191(7) Uani 1 1 d . U . . .
H82A H 0.648450 0.489354 0.614321 0.229 Uiso 1 1 calc R U . . .
H82B H 0.631069 0.543554 0.602181 0.229 Uiso 1 1 calc R U . . .
C85 C 0.5792(8) 0.4925(11) 0.6249(7) 0.195(8) Uani 1 1 d . U . . .
H85A H 0.573654 0.469654 0.603700 0.234 Uiso 1 1 calc R U . . .
H85B H 0.576738 0.472702 0.648124 0.234 Uiso 1 1 calc R U . . .
C86 C 0.5350(7) 0.5502(10) 0.5913(6) 0.078(7) Uani 0.5 1 d . . P . .
H86A H 0.510895 0.569988 0.596163 0.117 Uiso 0.5 1 calc R U P . .
H86B H 0.528359 0.521762 0.574978 0.117 Uiso 0.5 1 calc R U P . .
H86C H 0.555074 0.571512 0.579238 0.117 Uiso 0.5 1 calc R U P . .
C87 C 0.5076(7) 0.5014(9) 0.6356(6) 0.073(7) Uani 0.5 1 d . . P . .
H87A H 0.507323 0.493554 0.662288 0.109 Uiso 0.5 1 calc DR U P . .
H87B H 0.505829 0.470108 0.621269 0.109 Uiso 0.5 1 calc R U P . .
H87C H 0.484674 0.523031 0.629534 0.109 Uiso 0.5 1 calc R U P . .
C89 C 0.5511(4) 0.5392(7) 0.7371(4) 0.093(4) Uani 1 1 d . U . . .
C90 C 0.5585(5) 0.4927(6) 0.7624(5) 0.115(5) Uani 1 1 d . U . . .
H90A H 0.544295 0.497117 0.785939 0.172 Uiso 1 1 calc R U . . .
H90B H 0.587262 0.489333 0.767348 0.172 Uiso 1 1 calc R U . . .
H90C H 0.548741 0.462292 0.749827 0.172 Uiso 1 1 calc R U . . .
C91 C 0.4798(4) 0.7399(6) 0.7093(3) 0.071(3) Uani 1 1 d . U . . .
C92 C 0.4824(4) 0.7877(5) 0.6859(3) 0.079(3) Uani 1 1 d . U . . .
H92A H 0.510122 0.793193 0.678301 0.118 Uiso 1 1 calc R U . . .
H92B H 0.473249 0.816574 0.700696 0.118 Uiso 1 1 calc R U . . .
H92C H 0.465344 0.784206 0.663803 0.118 Uiso 1 1 calc R U . . .
C93 C 0.5466(4) 0.6802(5) 0.7999(3) 0.072(3) Uani 1 1 d . U . . .
C94 C 0.5803(4) 0.6473(5) 0.7949(3) 0.079(3) Uani 1 1 d . U . . .
H94A H 0.578101 0.618576 0.811976 0.118 Uiso 1 1 calc R U . . .
H94B H 0.605051 0.665757 0.800182 0.118 Uiso 1 1 calc R U . . .
H94C H 0.580677 0.634982 0.769197 0.118 Uiso 1 1 calc R U . . .
C95 C 0.4210(4) 0.6217(4) 0.7222(3) 0.065(3) Uani 1 1 d . U . . .
C96 C 0.3825(4) 0.6063(5) 0.7376(3) 0.074(3) Uani 1 1 d . U . . .
H96A H 0.360799 0.621373 0.722992 0.110 Uiso 1 1 calc R U . . .
H96B H 0.380665 0.617600 0.763507 0.110 Uiso 1 1 calc R U . . .
H96C H 0.380306 0.569447 0.736676 0.110 Uiso 1 1 calc R U . . .
C97 C 0.5153(4) 0.6658(5) 0.8924(4) 0.082(3) Uani 1 1 d . U . . .
C98 C 0.5063(5) 0.6148(5) 0.8902(3) 0.086(3) Uani 1 1 d . U . . .
H98 H 0.479054 0.604602 0.889930 0.103 Uiso 1 1 calc R U . . .
C99 C 0.5369(5) 0.5773(6) 0.8883(4) 0.093(3) Uani 1 1 d . U . . .
H99 H 0.529747 0.543232 0.883347 0.112 Uiso 1 1 calc R U . . .
C100 C 0.5754(5) 0.5893(6) 0.8933(4) 0.091(3) Uani 1 1 d . U . . .
C101 C 0.5861(4) 0.6404(5) 0.9009(4) 0.087(3) Uani 1 1 d . U . . .
H101 H 0.613305 0.649223 0.905203 0.105 Uiso 1 1 calc R U . . .
C102 C 0.5559(4) 0.6775(5) 0.9020(3) 0.079(3) Uani 1 1 d . U . . .
C103 C 0.5685(4) 0.7298(6) 0.9096(4) 0.086(3) Uani 1 1 d . U . . .
C104 C 0.5987(4) 0.7295(6) 0.9419(4) 0.104(5) Uani 1 1 d . U . . .
H10A H 0.625534 0.736167 0.932224 0.157 Uiso 1 1 calc R U . . .
H10B H 0.598279 0.696527 0.954109 0.157 Uiso 1 1 calc R U . . .
H10C H 0.591495 0.755734 0.959858 0.157 Uiso 1 1 calc R U . . .
C105 C 0.5624(4) 0.8178(5) 0.9046(4) 0.086(3) Uani 1 1 d . U . . .
H10D H 0.582108 0.816041 0.925228 0.103 Uiso 1 1 calc R U . . .
H10E H 0.538038 0.834504 0.914129 0.103 Uiso 1 1 calc R U . . .
C106 C 0.5810(4) 0.8515(5) 0.8708(4) 0.082(3) Uani 1 1 d . U . . .
C107 C 0.5936(5) 0.8998(6) 0.8882(5) 0.112(5) Uani 1 1 d . U . . .
H10F H 0.613707 0.916203 0.872608 0.167 Uiso 1 1 calc R U . . .
H10G H 0.605011 0.893101 0.912907 0.167 Uiso 1 1 calc R U . . .
H10H H 0.570308 0.922026 0.890718 0.167 Uiso 1 1 calc R U . . .
C108 C 0.6196(4) 0.8237(6) 0.8571(4) 0.107(5) Uani 1 1 d . U . . .
H10I H 0.613203 0.788401 0.851671 0.161 Uiso 1 1 calc DR U . . .
H10J H 0.640177 0.825183 0.876624 0.161 Uiso 1 1 calc R U . . .
H10K H 0.629578 0.840095 0.834563 0.161 Uiso 1 1 calc DR U . . .
C109 C 0.5494(4) 0.8622(5) 0.8445(4) 0.078(3) Uani 1 1 d . U . . .
H10L H 0.559924 0.887976 0.827270 0.094 Uiso 1 1 calc R U . . .
H10M H 0.527736 0.878582 0.858806 0.094 Uiso 1 1 calc R U . . .
C110 C 0.4942(4) 0.8473(4) 0.8030(3) 0.071(3) Uani 1 1 d . . . . .
H11D H 0.484070 0.825770 0.782918 0.106 Uiso 1 1 calc DR U . . .
H11E H 0.502084 0.880060 0.792822 0.106 Uiso 1 1 calc R U . . .
H11F H 0.473291 0.852088 0.821669 0.106 Uiso 1 1 calc R U . . .
C111 C 0.5536(4) 0.8085(5) 0.7889(3) 0.087(4) Uani 1 1 d . . . . .
H11G H 0.581767 0.805849 0.796440 0.130 Uiso 1 1 calc DR U . . .
H11H H 0.550870 0.834081 0.769411 0.130 Uiso 1 1 calc DR U . . .
H11I H 0.544412 0.775853 0.779370 0.130 Uiso 1 1 calc R U . . .
C113 C 0.4385(4) 0.8018(5) 0.8941(3) 0.064(3) Uani 1 1 d . U . . .
C114 C 0.4175(4) 0.8431(5) 0.9153(4) 0.081(4) Uani 1 1 d . U . . .
H11J H 0.391804 0.850555 0.903169 0.121 Uiso 1 1 calc R U . . .
H11K H 0.434160 0.873439 0.915428 0.121 Uiso 1 1 calc R U . . .
H11L H 0.412770 0.832040 0.940897 0.121 Uiso 1 1 calc R U . . .
C115 C 0.4323(4) 0.5979(5) 0.8253(3) 0.065(3) Uani 1 1 d . U . . .
C116 C 0.4595(4) 0.5557(5) 0.8098(3) 0.077(3) Uani 1 1 d . U . . .
H11M H 0.448099 0.522699 0.816033 0.115 Uiso 1 1 calc R U . . .
H11N H 0.486258 0.558569 0.820930 0.115 Uiso 1 1 calc R U . . .
H11O H 0.461444 0.558958 0.782732 0.115 Uiso 1 1 calc R U . . .
C117 C 0.4059(3) 0.6448(5) 0.9335(3) 0.063(3) Uani 1 1 d . U . . .
C118 C 0.4258(4) 0.6837(5) 0.9568(4) 0.087(4) Uani 1 1 d . U . . .
H11P H 0.454609 0.683414 0.952084 0.130 Uiso 1 1 calc R U . . .
H11Q H 0.420949 0.676440 0.983183 0.130 Uiso 1 1 calc R U . . .
H11R H 0.414867 0.717014 0.950684 0.130 Uiso 1 1 calc R U . . .
C119 C 0.3702(4) 0.7071(5) 0.8017(3) 0.066(3) Uani 1 1 d . U . . .
C120 C 0.3291(4) 0.7178(5) 0.7882(4) 0.083(4) Uani 1 1 d . U . . .
H12D H 0.310310 0.715617 0.808983 0.125 Uiso 1 1 calc R U . . .
H12E H 0.321612 0.693128 0.769067 0.125 Uiso 1 1 calc R U . . .
H12F H 0.328103 0.751806 0.777506 0.125 Uiso 1 1 calc R U . . .
C126 C 0.3370(3) 0.6183(3) 1.0176(3) 0.100(3) Uani 1 1 d G U . . .
C121 C 0.3132(3) 0.6289(3) 0.9867(2) 0.090(3) Uani 1 1 d G U . . .
C122 C 0.2994(3) 0.6776(4) 0.9808(2) 0.098(3) Uani 1 1 d G U . . .
H122 H 0.283088 0.684877 0.959683 0.117 Uiso 1 1 calc R U . . .
C123 C 0.3093(3) 0.7158(3) 1.0056(3) 0.110(4) Uani 1 1 d G U . . .
H123 H 0.299885 0.749125 1.001558 0.132 Uiso 1 1 calc R U . . .
C124 C 0.3332(4) 0.7052(3) 1.0365(3) 0.117(4) Uani 1 1 d G U . . .
C125 C 0.3470(3) 0.6564(4) 1.0424(2) 0.114(4) Uani 1 1 d G U . . .
H125 H 0.363284 0.649193 1.063503 0.136 Uiso 1 1 calc R U . . .
C127 C 0.3514(5) 0.5660(6) 1.0257(4) 0.094(3) Uani 1 1 d . U . . .
C128 C 0.3568(6) 0.5557(6) 1.0661(4) 0.112(5) Uani 1 1 d . U . . .
H12G H 0.346047 0.522351 1.071982 0.169 Uiso 1 1 calc R U . . .
H12H H 0.342688 0.581406 1.080526 0.169 Uiso 1 1 calc R U . . .
H12I H 0.385411 0.556692 1.072281 0.169 Uiso 1 1 calc R U . . .
C129 C 0.3746(4) 0.4854(4) 1.0102(4) 0.073(3) Uani 1 1 d . U . . .
H12J H 0.356829 0.460211 0.998245 0.088 Uiso 1 1 calc R U . . .
H12K H 0.372337 0.481004 1.037511 0.088 Uiso 1 1 calc R U . . .
C130 C 0.4183(4) 0.4747(5) 0.9986(4) 0.080(3) Uani 1 1 d D U . . .
C131 C 0.4413(5) 0.5105(6) 1.0244(5) 0.122(5) Uani 1 1 d D U . . .
H13C H 0.438879 0.498855 1.050141 0.183 Uiso 1 1 calc R U . . .
H13D H 0.430141 0.544557 1.022187 0.183 Uiso 1 1 calc R U . . .
H13E H 0.469564 0.511021 1.017294 0.183 Uiso 1 1 calc R U . . .
C132 C 0.4318(4) 0.4229(5) 1.0077(4) 0.085(4) Uani 1 1 d D U . . .
H13F H 0.424664 0.414942 1.033434 0.128 Uiso 1 1 calc R U . . .
H13G H 0.460898 0.420718 1.004802 0.128 Uiso 1 1 calc R U . . .
H13H H 0.418812 0.398838 0.990834 0.128 Uiso 1 1 calc R U . . .
C133 C 0.4303(5) 0.4989(7) 0.9627(5) 0.077(3) Uani 0.684(13) 1 d D U P A 1
H13I H 0.455650 0.483019 0.954731 0.092 Uiso 0.684(13) 1 calc R U P A 1
H13J H 0.436204 0.534720 0.967971 0.092 Uiso 0.684(13) 1 calc R U P A 1
C134 C 0.3886(6) 0.4454(7) 0.9232(6) 0.083(4) Uani 0.684(13) 1 d D U P A 1
C135 C 0.4210(8) 0.5208(8) 0.8965(6) 0.093(5) Uani 0.684(13) 1 d D U P A 1
C137 C 0.2768(4) 0.4905(5) 0.9313(3) 0.075(3) Uani 1 1 d . U . . .
C138 C 0.2532(5) 0.4450(6) 0.9351(4) 0.107(5) Uani 1 1 d . U . . .
H13K H 0.224765 0.453822 0.936716 0.160 Uiso 1 1 calc R U . . .
H13L H 0.261324 0.427102 0.957805 0.160 Uiso 1 1 calc R U . . .
H13M H 0.257482 0.423206 0.913488 0.160 Uiso 1 1 calc R U . . .
C139 C 0.2985(4) 0.7077(5) 0.8871(3) 0.065(3) Uani 1 1 d . U . . .
C140 C 0.3217(4) 0.7536(5) 0.8948(4) 0.081(4) Uani 1 1 d . U . . .
H14D H 0.324737 0.757883 0.921770 0.121 Uiso 1 1 calc R U . . .
H14E H 0.307623 0.782898 0.884423 0.121 Uiso 1 1 calc R U . . .
H14F H 0.348117 0.750755 0.883369 0.121 Uiso 1 1 calc R U . . .
C141 C 0.2053(4) 0.6346(5) 0.9427(3) 0.070(3) Uani 1 1 d . U . . .
C142 C 0.2092(5) 0.5950(6) 0.9701(4) 0.105(5) Uani 1 1 d . U . . .
H14G H 0.198606 0.563476 0.959806 0.157 Uiso 1 1 calc R U . . .
H14H H 0.194055 0.604157 0.992400 0.157 Uiso 1 1 calc R U . . .
H14I H 0.237440 0.590595 0.976645 0.157 Uiso 1 1 calc R U . . .
C143 C 0.2826(4) 0.6000(4) 0.8227(3) 0.060(3) Uani 1 1 d . U . . .
C144 C 0.2622(4) 0.5807(5) 0.7880(3) 0.080(4) Uani 1 1 d . U . . .
H14J H 0.257613 0.544313 0.790439 0.121 Uiso 1 1 calc R U . . .
H14K H 0.279295 0.587084 0.766458 0.121 Uiso 1 1 calc R U . . .
H14L H 0.236558 0.597948 0.784666 0.121 Uiso 1 1 calc R U . . .
C145 C 0.0961(4) 0.6340(6) 0.9162(4) 0.081(3) Uani 1 1 d . U . . .
C146 C 0.0900(5) 0.5888(6) 0.8993(4) 0.097(3) Uani 1 1 d . U . . .
H146 H 0.095845 0.586073 0.873506 0.117 Uiso 1 1 calc R U . . .
C147 C 0.0757(5) 0.5465(7) 0.9175(4) 0.106(4) Uani 1 1 d . U . . .
H147 H 0.069627 0.517332 0.903231 0.127 Uiso 1 1 calc R U . . .
C148 C 0.0701(6) 0.5451(7) 0.9552(5) 0.117(4) Uani 1 1 d . U . . .
C149 C 0.0776(5) 0.5907(5) 0.9712(4) 0.102(3) Uani 1 1 d . U . . .
H149 H 0.075799 0.590952 0.997610 0.123 Uiso 1 1 calc DR U . . .
C150 C 0.0879(4) 0.6399(6) 0.9544(4) 0.085(3) Uani 1 1 d . U . . .
C151 C 0.0883(4) 0.6860(6) 0.9754(4) 0.086(3) Uani 1 1 d . U . . .
C152 C 0.0627(5) 0.6929(4) 1.0115(4) 0.110(5) Uani 1 1 d . U . . .
H15D H 0.079466 0.706918 1.031334 0.165 Uiso 1 1 calc DR U . . .
H15E H 0.052115 0.660097 1.019314 0.165 Uiso 1 1 calc DR U . . .
H15F H 0.040405 0.715886 1.006271 0.165 Uiso 1 1 calc DR U . . .
C153 C 0.1065(5) 0.7755(4) 0.9806(4) 0.119(4) Uani 1 1 d D U . . .
H15G H 0.083786 0.776028 0.998236 0.142 Uiso 1 1 calc DR U . . .
H15H H 0.100574 0.800165 0.960672 0.142 Uiso 1 1 calc R U . . .
C154 C 0.1438(6) 0.7918(8) 1.0009(5) 0.129(4) Uani 1 1 d . U . . .
C155 C 0.1313(6) 0.8396(7) 1.0222(5) 0.137(6) Uani 1 1 d . U . . .
H15I H 0.108342 0.855272 1.009662 0.205 Uiso 1 1 calc R U . . .
H15J H 0.153669 0.863434 1.022878 0.205 Uiso 1 1 calc R U . . .
H15K H 0.123832 0.830538 1.047712 0.205 Uiso 1 1 calc R U . . .
C156 C 0.1583(7) 0.7536(9) 1.0275(6) 0.157(7) Uani 1 1 d . U . . .
H15L H 0.136839 0.745108 1.044938 0.236 Uiso 1 1 calc R U . . .
H15M H 0.181274 0.766963 1.041312 0.236 Uiso 1 1 calc R U . . .
H15N H 0.166326 0.723181 1.013941 0.236 Uiso 1 1 calc R U . . .
C157 C 0.1692(6) 0.8140(7) 0.9673(5) 0.127(5) Uani 1 1 d . U . . .
H15O H 0.151035 0.835910 0.952648 0.152 Uiso 1 1 calc R U . . .
H15P H 0.189941 0.836149 0.978265 0.152 Uiso 1 1 calc R U . . .
C158 C 0.2003(6) 0.8147(7) 0.9116(6) 0.148(7) Uani 1 1 d . U . . .
H15Q H 0.220048 0.797016 0.896346 0.222 Uiso 1 1 calc DR U . . .
H15R H 0.212105 0.845797 0.921453 0.222 Uiso 1 1 calc R U . . .
H15S H 0.176848 0.823023 0.896291 0.222 Uiso 1 1 calc R U . . .
C159 C 0.2239(5) 0.7622(7) 0.9547(6) 0.142(8) Uani 1 1 d . . . . .
H15T H 0.220223 0.747156 0.979349 0.213 Uiso 1 1 calc R U . . .
H15U H 0.244035 0.788927 0.956175 0.213 Uiso 1 1 calc R U . . .
H15V H 0.232747 0.736206 0.937187 0.213 Uiso 1 1 calc R U . . .
C161 C 0.1038(4) 0.7810(5) 0.8593(4) 0.077(3) Uani 1 1 d . U . . .
C162 C 0.0866(5) 0.8301(5) 0.8432(4) 0.097(4) Uani 1 1 d . U . . .
H16D H 0.059946 0.836115 0.853500 0.145 Uiso 1 1 calc R U . . .
H16E H 0.084671 0.827299 0.816034 0.145 Uiso 1 1 calc R U . . .
H16F H 0.104268 0.858278 0.849710 0.145 Uiso 1 1 calc R U . . .
C163 C 0.1681(3) 0.5735(5) 0.8373(3) 0.062(3) Uani 1 1 d . U . . .
C164 C 0.1828(4) 0.5268(5) 0.8568(3) 0.077(3) Uani 1 1 d . U . . .
H16G H 0.205501 0.535431 0.872995 0.116 Uiso 1 1 calc R U . . .
H16H H 0.191356 0.501875 0.838338 0.116 Uiso 1 1 calc R U . . .
H16I H 0.161197 0.512598 0.871873 0.116 Uiso 1 1 calc R U . . .
C165 C 0.0527(4) 0.6337(5) 0.8117(3) 0.063(3) Uani 1 1 d . U . . .
C166 C 0.0309(4) 0.6663(5) 0.8370(4) 0.082(4) Uani 1 1 d . U . . .
H16J H 0.030881 0.651362 0.861903 0.123 Uiso 1 1 calc R U . . .
H16K H 0.003230 0.669983 0.828121 0.123 Uiso 1 1 calc R U . . .
H16L H 0.043719 0.699455 0.837869 0.123 Uiso 1 1 calc R U . . .
C167 C 0.1970(4) 0.6868(4) 0.7848(3) 0.064(3) Uani 1 1 d . U . . .
C168 C 0.2106(4) 0.7075(5) 0.7489(3) 0.074(3) Uani 1 1 d . U . . .
H16M H 0.187907 0.708944 0.731489 0.111 Uiso 1 1 calc R U . . .
H16N H 0.231467 0.685727 0.738593 0.111 Uiso 1 1 calc R U . . .
H16O H 0.221277 0.741475 0.752692 0.111 Uiso 1 1 calc R U . . .
C174 C -0.0367(4) 0.6260(4) 0.7414(4) 0.139(4) Uani 1 1 d DG U . . .
C169 C -0.0017(3) 0.6364(4) 0.7221(4) 0.119(4) Uani 1 1 d G U . . .
C170 C 0.0072(3) 0.6858(4) 0.7121(4) 0.121(4) Uani 1 1 d G U . . .
H170 H 0.031102 0.692897 0.698831 0.145 Uiso 1 1 calc R U . . .
C171 C -0.0187(4) 0.7246(3) 0.7214(4) 0.153(5) Uani 1 1 d G U . . .
H171 H -0.012612 0.758330 0.714570 0.184 Uiso 1 1 calc R U . . .
C172 C -0.0537(4) 0.7142(4) 0.7408(5) 0.166(5) Uani 1 1 d G U . . .
C173 C -0.0626(3) 0.6648(5) 0.7508(4) 0.154(5) Uani 1 1 d G U . . .
H173 H -0.086510 0.657691 0.764007 0.185 Uiso 1 1 calc R U . . .
C175 C -0.0491(5) 0.5756(5) 0.7541(7) 0.147(5) Uani 1 1 d D U . . .
C176 C -0.0911(6) 0.5664(14) 0.7664(12) 0.141(9) Uani 0.5 1 d D U P . .
C177 C -0.0368(5) 0.4872(6) 0.7642(5) 0.107(4) Uani 1 1 d . U . . .
H17A H -0.025742 0.465087 0.744624 0.128 Uiso 1 1 calc R U . . .
H17B H -0.066356 0.486748 0.761875 0.128 Uiso 1 1 calc R U . . .
C178 C -0.0245(4) 0.4665(6) 0.8032(4) 0.104(3) Uani 1 1 d D U . . .
C179 C -0.0441(5) 0.4946(7) 0.8333(5) 0.160(7) Uani 1 1 d D U . . .
H17C H -0.050248 0.471524 0.853798 0.240 Uiso 1 1 calc R U . . .
H17D H -0.068983 0.509580 0.823871 0.240 Uiso 1 1 calc R U . . .
H17E H -0.026270 0.521291 0.842231 0.240 Uiso 1 1 calc R U . . .
C180 C -0.0417(5) 0.4135(6) 0.8044(5) 0.118(5) Uani 1 1 d D U . . .
H18D H -0.070265 0.414632 0.798106 0.178 Uiso 1 1 calc R U . . .
H18E H -0.038332 0.399538 0.829506 0.178 Uiso 1 1 calc R U . . .
H18F H -0.027708 0.392108 0.786476 0.178 Uiso 1 1 calc R U . . .
C181 C 0.0180(4) 0.4448(7) 0.7974(7) 0.102(3) Uani 0.642(14) 1 d D U P B 1
H18G H 0.025133 0.423347 0.819002 0.122 Uiso 0.642(14) 1 calc R U P B 1
H18H H 0.017917 0.423203 0.774940 0.122 Uiso 0.642(14) 1 calc R U P B 1
C182 C 0.0649(8) 0.5052(9) 0.8266(6) 0.092(5) Uani 0.642(14) 1 d D U P B 1
C183 C 0.0841(6) 0.4599(10) 0.7768(7) 0.119(5) Uani 0.642(14) 1 d D U P B 1
C185 C 0.0540(5) 0.5012(5) 0.6788(4) 0.083(4) Uani 1 1 d . U . . .
C186 C 0.0491(5) 0.4599(5) 0.6514(4) 0.103(5) Uani 1 1 d . U . . .
H18I H 0.022635 0.462270 0.639744 0.155 Uiso 1 1 calc R U . . .
H18J H 0.051644 0.427338 0.664171 0.155 Uiso 1 1 calc R U . . .
H18K H 0.069803 0.462635 0.632328 0.155 Uiso 1 1 calc R U . . .
C187 C 0.1085(3) 0.7093(4) 0.7177(3) 0.055(3) Uani 1 1 d . U . . .
C188 C 0.1017(4) 0.7524(5) 0.7426(3) 0.078(3) Uani 1 1 d . U . . .
H18L H 0.075512 0.748923 0.754492 0.117 Uiso 1 1 calc R U . . .
H18M H 0.102415 0.783732 0.728216 0.117 Uiso 1 1 calc R U . . .
H18N H 0.122652 0.753235 0.761807 0.117 Uiso 1 1 calc R U . . .
C189 C 0.0501(3) 0.6470(5) 0.6205(3) 0.064(3) Uani 1 1 d . U . . .
C190 C 0.0181(5) 0.6047(6) 0.6210(4) 0.104(5) Uani 1 1 d . U . . .
H19A H -0.005973 0.616326 0.607883 0.156 Uiso 1 1 calc R U . . .
H19B H 0.011428 0.596475 0.646778 0.156 Uiso 1 1 calc R U . . .
H19C H 0.028678 0.574700 0.608547 0.156 Uiso 1 1 calc R U . . .
C191 C 0.1731(4) 0.5995(4) 0.6983(4) 0.070(3) Uani 1 1 d . U . . .
C192 C 0.2127(4) 0.5867(5) 0.6815(3) 0.078(3) Uani 1 1 d . U . . .
H19D H 0.234221 0.596478 0.698621 0.116 Uiso 1 1 calc R U . . .
H19E H 0.215780 0.604868 0.657907 0.116 Uiso 1 1 calc R U . . .
H19F H 0.214050 0.550314 0.676848 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.984(2) . ?
Ni1 O1 2.041(8) . ?
Ni1 O2 2.092(8) . ?
Ni1 O6 2.040(7) . ?
Ni1 O79 2.062(8) . ?
Ni1 N1 2.031(9) . ?
Ni1 N2 2.165(10) . ?
Ni2 O1 2.035(8) . ?
Ni2 O3 2.018(8) . ?
Ni2 O4 2.077(8) . ?
Ni2 O6 2.066(7) . ?
Ni2 O7 2.079(7) . ?
Ni2 O8 2.117(7) . ?
Ni3 O5 2.020(8) . ?
Ni3 O7 2.024(7) . ?
Ni3 O8 2.124(7) . ?
Ni3 O14 2.145(8) . ?
Ni3 O16 2.003(8) . ?
Ni3 O20 2.010(7) . ?
Ni4 O9 2.092(9) . ?
Ni4 O11 2.053(10) . ?
Ni4 O12 2.044(10) . ?
Ni4 O16 2.007(7) . ?
Ni4 N3 1.992(11) . ?
Ni4 N4 2.186(13) . ?
Ni5 O11 2.053(7) . ?
Ni5 O13 2.035(9) . ?
Ni5 O14 2.057(8) . ?
Ni5 O16 2.051(8) . ?
Ni5 O17 2.061(8) . ?
Ni5 O18 2.108(7) . ?
Ni6 O15 2.013(8) . ?
Ni6 O17 2.054(7) . ?
Ni6 O18 2.097(8) . ?
Ni6 O24 2.097(8) . ?
Ni6 O26 2.006(8) . ?
Ni6 O30 2.018(7) . ?
Ni7 Ni8 2.992(2) . ?
Ni7 O19 2.097(11) . ?
Ni7 O21 2.036(9) . ?
Ni7 O22 2.064(10) . ?
Ni7 O26 2.016(7) . ?
Ni7 N5 2.051(10) . ?
Ni7 N6 2.160(12) . ?
Ni8 O21 2.052(8) . ?
Ni8 O23 2.023(10) . ?
Ni8 O24 2.040(9) . ?
Ni8 O26 2.039(8) . ?
Ni8 O27 2.089(8) . ?
Ni8 O28 2.100(7) . ?
Ni9 O25 1.999(9) . ?
Ni9 O27 2.038(8) . ?
Ni9 O28 2.093(8) . ?
Ni9 O34 2.138(8) . ?
Ni9 O36 2.017(8) . ?
Ni9 O40 2.038(8) . ?
Ni10 Ni11 2.999(2) . ?
Ni10 O29 2.128(12) . ?
Ni10 O31 2.059(9) . ?
Ni10 O32 2.066(11) . ?
Ni10 O36 2.030(8) . ?
Ni10 N7 1.975(17) . ?
Ni10 N8 2.152(12) . ?
Ni11 O31 2.076(9) . ?
Ni11 O33 2.017(9) . ?
Ni11 O34 2.076(9) . ?
Ni11 O36 2.031(8) . ?
Ni11 O37 2.067(7) . ?
Ni11 O38 2.103(8) . ?
Ni12 O35 2.044(8) . ?
Ni12 O37 2.015(7) . ?
Ni12 O38 2.083(7) . ?
Ni12 O44 2.147(8) . ?
Ni12 O46 1.997(7) . ?
Ni12 O50 2.045(7) . ?
Ni13 O39 2.079(8) . ?
Ni13 O41 2.086(8) . ?
Ni13 O42 2.060(8) . ?
Ni13 O46 2.023(7) . ?
Ni13 N9 2.033(9) . ?
Ni13 N10 2.169(9) . ?
Ni14 O41 2.052(7) . ?
Ni14 O43 2.012(8) . ?
Ni14 O44 2.088(8) . ?
Ni14 O46 2.030(7) . ?
Ni14 O47 2.086(7) . ?
Ni14 O48 2.104(7) . ?
Ni15 O45 2.032(7) . ?
Ni15 O47 2.018(7) . ?
Ni15 O48 2.116(7) . ?
Ni15 O54 2.101(7) . ?
Ni15 O56 1.994(7) . ?
Ni15 O60 2.047(7) . ?
Ni16 Ni17 2.984(2) . ?
Ni16 O49 2.065(9) . ?
Ni16 O51 2.066(8) . ?
Ni16 O52 2.049(8) . ?
Ni16 O56 2.047(7) . ?
Ni16 N11 2.037(9) . ?
Ni16 N12 2.177(10) . ?
Ni17 O51 2.042(7) . ?
Ni17 O53 2.019(8) . ?
Ni17 O54 2.084(8) . ?
Ni17 O56 2.068(7) . ?
Ni17 O57 2.081(7) . ?
Ni17 O58 2.106(7) . ?
Ni18 O55 2.031(8) . ?
Ni18 O57 2.028(7) . ?
Ni18 O58 2.126(7) . ?
Ni18 O64 2.120(8) . ?
Ni18 O66 2.000(7) . ?
Ni18 O70 2.015(7) . ?
Ni19 O59 2.116(8) . ?
Ni19 O61 2.010(8) . ?
Ni19 O62 2.077(8) . ?
Ni19 O66 2.030(6) . ?
Ni19 N13 2.063(10) . ?
Ni19 N14 2.227(11) . ?
Ni20 O61 2.045(7) . ?
Ni20 O63 2.015(8) . ?
Ni20 O64 2.053(7) . ?
Ni20 O66 2.062(7) . ?
Ni20 O67 2.126(7) . ?
Ni20 O68 2.093(7) . ?
Ni21 O65 2.041(7) . ?
Ni21 O67 2.027(8) . ?
Ni21 O68 2.116(7) . ?
Ni21 O74 2.128(7) . ?
Ni21 O76 2.037(7) . ?
Ni21 O80 2.014(7) . ?
Ni22 O69 2.099(9) . ?
Ni22 O71 2.046(8) . ?
Ni22 O72 2.079(8) . ?
Ni22 O76 2.001(7) . ?
Ni22 N15 2.009(11) . ?
Ni22 N16 2.180(10) . ?
Ni23 O71 2.060(8) . ?
Ni23 O73 2.017(8) . ?
Ni23 O74 2.056(8) . ?
Ni23 O76 2.069(7) . ?
Ni23 O77 2.067(7) . ?
Ni23 O78 2.101(8) . ?
Ni24 O4 2.118(8) . ?
Ni24 O6 1.989(7) . ?
Ni24 O10 2.019(8) . ?
Ni24 O75 2.051(7) . ?
Ni24 O77 2.049(8) . ?
Ni24 O78 2.104(7) . ?
O1 C1 1.252(13) . ?
O2 C17 1.268(15) . ?
O3 C17 1.277(14) . ?
O4 C19 1.310(13) . ?
O5 C19 1.204(14) . ?
O6 H6 1.0000 . ?
O7 C21 1.302(13) . ?
O8 C23 1.253(12) . ?
O9 C21 1.230(14) . ?
O10 C23 1.256(14) . ?
O11 C25 1.334(11) . ?
O12 C41 1.249(18) . ?
O13 C41 1.242(19) . ?
O14 C43 1.313(15) . ?
O15 C43 1.220(15) . ?
O16 H16 1.0000 . ?
O17 C45 1.309(15) . ?
O18 C47 1.246(14) . ?
O19 C45 1.211(16) . ?
O20 C47 1.320(15) . ?
O21 C49 1.308(16) . ?
O22 C65 1.305(16) . ?
O23 C65 1.278(17) . ?
O24 C67 1.266(15) . ?
O25 C67 1.292(14) . ?
O26 H26 1.0000 . ?
O27 C69 1.260(16) . ?
O28 C71 1.291(14) . ?
O29 C69 1.222(17) . ?
O30 C71 1.248(14) . ?
O31 C73 1.314(13) . ?
O32 C89 1.227(16) . ?
O33 C89 1.239(16) . ?
O34 C91 1.233(15) . ?
O35 C91 1.278(14) . ?
O36 H36 1.0000 . ?
O37 C93 1.366(14) . ?
O38 C95 1.325(13) . ?
O39 C93 1.197(13) . ?
O40 C95 1.249(13) . ?
O41 C97 1.298(15) . ?
O42 C113 1.251(15) . ?
O43 C113 1.257(14) . ?
O44 C115 1.228(14) . ?
O45 C115 1.224(15) . ?
O46 H46 1.0000 . ?
O47 C117 1.288(13) . ?
O48 C119 1.292(12) . ?
O49 C117 1.242(14) . ?
O50 C119 1.266(14) . ?
O51 C121 1.356(10) . ?
O52 C137 1.270(15) . ?
O53 C137 1.283(15) . ?
O54 C139 1.278(14) . ?
O55 C139 1.274(13) . ?
O56 H56 1.0000 . ?
O57 C141 1.284(14) . ?
O58 C143 1.248(12) . ?
O59 C141 1.234(13) . ?
O60 C143 1.261(13) . ?
O61 C145 1.353(15) . ?
O62 C161 1.244(15) . ?
O63 C161 1.290(15) . ?
O64 C163 1.268(14) . ?
O65 C163 1.285(12) . ?
O66 H66 1.0000 . ?
O67 C165 1.267(13) . ?
O68 C167 1.271(13) . ?
O69 C165 1.216(14) . ?
O70 C167 1.250(12) . ?
O71 C169 1.334(11) . ?
O72 C185 1.276(15) . ?
O73 C185 1.226(15) . ?
O74 C187 1.303(13) . ?
O75 C187 1.231(13) . ?
O76 H76 1.0000 . ?
O77 C189 1.315(12) . ?
O78 C191 1.232(14) . ?
O79 C189 1.196(13) . ?
O80 C191 1.294(14) . ?
O81 C4 1.432(17) . ?
O81 C16 1.36(2) . ?
O82 C28 1.45(2) . ?
O82 C40 1.32(4) . ?
O83 C52 1.45(2) . ?
O83 C64 1.33(3) . ?
O84 C76 1.43(2) . ?
O85 C100 1.417(18) . ?
O86 C124 1.418(16) . ?
O87 C148 1.36(2) . ?
O88 C172 1.48(2) . ?
N1 C7 1.315(15) . ?
N1 C9 1.484(16) . ?
N2 C13 1.427(17) . ?
N2 C14 1.48(2) . ?
N2 C15 1.440(18) . ?
N3 C31 1.39(2) . ?
N3 C33 1.44(3) . ?
N4 C37 1.46(3) . ?
N4 C38 1.41(3) . ?
N4 C39 1.61(3) . ?
N5 C55 1.371(19) . ?
N5 C57 1.445(9) . ?
N6 C61 1.524(19) . ?
N6 C62 1.429(19) . ?
N6 C63 1.497(19) . ?
N7 C79 1.42(3) . ?
N7 C81 1.52(3) . ?
N8 C85 1.42(3) . ?
N8 C86 1.40(2) . ?
N8 C87 1.69(3) . ?
N9 C103 1.296(16) . ?
N9 C105 1.418(16) . ?
N10 C109 1.499(15) . ?
N10 C110 1.492(14) . ?
N10 C111 1.450(15) . ?
N11 C127 1.262(16) . ?
N11 C129 1.444(15) . ?
N12 C1A 1.45(2) . ?
N12 C2A 1.48(3) . ?
N12 C3A 1.51(3) . ?
N12 C133 1.526(18) . ?
N12 C134 1.46(2) . ?
N12 C135 1.49(2) . ?
N13 C151 1.327(17) . ?
N13 C153 1.445(9) . ?
N14 C157 1.382(18) . ?
N14 C158 1.46(2) . ?
N14 C159 1.378(19) . ?
N15 C175 1.343(8) . ?
N15 C177 1.448(18) . ?
N16 C4A 1.474(15) . ?
N16 C5A 1.41(2) . ?
N16 C6A 1.448(15) . ?
N16 C181 1.497(13) . ?
N16 C182 1.42(2) . ?
N16 C183 1.479(14) . ?
C1 C2 1.425(17) . ?
C1 C6 1.422(17) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C130 1.54(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(19) . ?
C4 C5 1.285(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C178 1.59(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.464(18) . ?
C6 C7 1.381(17) . ?
C7 C8 1.571(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.41(2) . ?
C10 C11 1.56(2) . ?
C10 C12 1.41(2) . ?
C10 C13 1.61(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.484(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.498(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.496(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.487(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C27 C28 1.3900 . ?
C26 H26A 0.9500 . ?
C26 C25 1.3900 . ?
C25 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C31 1.48(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.3900 . ?
C31 C32 1.511(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.50(4) . ?
C34 H34 1.0000 . ?
C34 C35 1.42(4) . ?
C34 C37 1.564(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.53(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.500(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.512(19) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.540(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.42(2) . ?
C49 C54 1.434(18) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.320(19) . ?
C52 C53 1.278(19) . ?
C53 H53 0.9500 . ?
C53 C54 1.48(2) . ?
C54 C55 1.50(2) . ?
C55 C56 1.585(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.52(2) . ?
C58 C59 1.55(2) . ?
C58 C60 1.51(2) . ?
C58 C61 1.54(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.42(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.523(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.50(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.544(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C74 C75 1.3900 . ?
C73 C78 1.3900 . ?
C78 C77 1.3900 . ?
C78 C79 1.43(3) . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C79 C80 1.59(3) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.43(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C85 1.81(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 C90 1.55(2) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.523(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.436(17) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.460(16) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.388(18) . ?
C97 C102 1.436(18) . ?
C98 H98 0.9500 . ?
C98 C99 1.43(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.337(19) . ?
C100 C101 1.427(19) . ?
C101 H101 0.9500 . ?
C101 C102 1.411(19) . ?
C102 C103 1.475(19) . ?
C103 C104 1.533(18) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9900 . ?
C105 H10E 0.9900 . ?
C105 C106 1.634(19) . ?
C106 C107 1.486(19) . ?
C106 C108 1.57(2) . ?
C106 C109 1.441(17) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C113 C114 1.508(17) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 C116 1.549(16) . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C117 C118 1.487(16) . ?
C118 H11P 0.9800 . ?
C118 H11Q 0.9800 . ?
C118 H11R 0.9800 . ?
C119 C120 1.483(16) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C126 C121 1.3900 . ?
C126 C125 1.3900 . ?
C126 C127 1.497(16) . ?
C121 C122 1.3900 . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C127 C128 1.485(18) . ?
C128 H12G 0.9800 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C129 H12J 0.9900 . ?
C129 H12K 0.9900 . ?
C129 C130 1.548(18) . ?
C130 C131 1.532(19) . ?
C130 C132 1.483(17) . ?
C130 C133 1.50(2) . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 H13I 0.9900 . ?
C133 H13J 0.9900 . ?
C137 C138 1.450(18) . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C139 C140 1.469(17) . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C140 H14F 0.9800 . ?
C141 C142 1.444(17) . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.508(15) . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 C146 1.358(19) . ?
C145 C150 1.411(18) . ?
C146 H146 0.9500 . ?
C146 C147 1.38(2) . ?
C147 H147 0.9500 . ?
C147 C148 1.37(2) . ?
C148 C149 1.36(2) . ?
C149 H149 0.9500 . ?
C149 C150 1.480(19) . ?
C150 C151 1.44(2) . ?
C151 C152 1.566(17) . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C153 C154 1.51(2) . ?
C154 C155 1.54(2) . ?
C154 C156 1.47(3) . ?
C154 C157 1.59(2) . ?
C155 H15I 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C156 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C157 H15O 0.9900 . ?
C157 H15P 0.9900 . ?
C158 H15Q 0.9800 . ?
C158 H15R 0.9800 . ?
C158 H15S 0.9800 . ?
C159 H15T 0.9800 . ?
C159 H15U 0.9800 . ?
C159 H15V 0.9800 . ?
C161 C162 1.537(17) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.505(16) . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.454(16) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 C168 1.477(16) . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16O 0.9800 . ?
C174 C169 1.3900 . ?
C174 C173 1.3900 . ?
C174 C175 1.472(9) . ?
C169 C170 1.3900 . ?
C170 H170 0.9500 . ?
C170 C171 1.3900 . ?
C171 H171 0.9500 . ?
C171 C172 1.3900 . ?
C172 C173 1.3900 . ?
C173 H173 0.9500 . ?
C175 C176 1.494(9) . ?
C177 H17A 0.9900 . ?
C177 H17B 0.9900 . ?
C177 C178 1.56(2) . ?
C178 C179 1.470(15) . ?
C178 C180 1.52(2) . ?
C178 C181 1.546(15) . ?
C179 H17C 0.9800 . ?
C179 H17D 0.9800 . ?
C179 H17E 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C180 H18F 0.9800 . ?
C181 H18G 0.9900 . ?
C181 H18H 0.9900 . ?
C185 C186 1.480(17) . ?
C186 H18I 0.9800 . ?
C186 H18J 0.9800 . ?
C186 H18K 0.9800 . ?
C187 C188 1.471(15) . ?
C188 H18L 0.9800 . ?
C188 H18M 0.9800 . ?
C188 H18N 0.9800 . ?
C189 C190 1.549(18) . ?
C190 H19A 0.9800 . ?
C190 H19B 0.9800 . ?
C190 H19C 0.9800 . ?
C191 C192 1.496(16) . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 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 Ni1 Ni2 42.9(2) . . ?
O1 Ni1 O2 90.7(3) . . ?
O1 Ni1 O79 87.9(3) . . ?
O1 Ni1 N2 177.2(4) . . ?
O2 Ni1 Ni2 79.9(2) . . ?
O2 Ni1 N2 88.2(4) . . ?
O6 Ni1 Ni2 43.7(2) . . ?
O6 Ni1 O1 84.2(3) . . ?
O6 Ni1 O2 91.0(3) . . ?
O6 Ni1 O79 88.8(3) . . ?
O6 Ni1 N2 93.3(3) . . ?
O79 Ni1 Ni2 99.0(2) . . ?
O79 Ni1 O2 178.6(3) . . ?
O79 Ni1 N2 93.2(3) . . ?
N1 Ni1 Ni2 127.2(3) . . ?
N1 Ni1 O1 86.4(4) . . ?
N1 Ni1 O2 89.3(4) . . ?
N1 Ni1 O6 170.5(4) . . ?
N1 Ni1 O79 90.7(4) . . ?
N1 Ni1 N2 96.2(4) . . ?
N2 Ni1 Ni2 134.4(3) . . ?
O1 Ni2 Ni1 43.0(2) . . ?
O1 Ni2 O4 92.7(3) . . ?
O1 Ni2 O6 83.7(3) . . ?
O1 Ni2 O7 101.0(3) . . ?
O1 Ni2 O8 178.9(3) . . ?
O3 Ni2 Ni1 79.6(2) . . ?
O3 Ni2 O1 89.5(3) . . ?
O3 Ni2 O4 172.4(3) . . ?
O3 Ni2 O6 91.6(3) . . ?
O3 Ni2 O7 93.8(3) . . ?
O3 Ni2 O8 90.3(3) . . ?
O4 Ni2 Ni1 97.1(2) . . ?
O4 Ni2 O7 93.0(3) . . ?
O4 Ni2 O8 87.4(3) . . ?
O6 Ni2 Ni1 43.03(19) . . ?
O6 Ni2 O4 81.4(3) . . ?
O6 Ni2 O7 172.9(3) . . ?
O6 Ni2 O8 95.3(3) . . ?
O7 Ni2 Ni1 142.8(2) . . ?
O7 Ni2 O8 80.0(3) . . ?
O8 Ni2 Ni1 135.9(2) . . ?
O5 Ni3 O7 88.5(3) . . ?
O5 Ni3 O8 93.5(3) . . ?
O5 Ni3 O14 172.7(3) . . ?
O7 Ni3 O8 81.1(3) . . ?
O7 Ni3 O14 89.8(3) . . ?
O8 Ni3 O14 93.2(3) . . ?
O16 Ni3 O5 92.5(3) . . ?
O16 Ni3 O7 98.6(3) . . ?
O16 Ni3 O8 174.0(3) . . ?
O16 Ni3 O14 80.8(3) . . ?
O16 Ni3 O20 88.6(3) . . ?
O20 Ni3 O5 87.0(3) . . ?
O20 Ni3 O7 171.7(3) . . ?
O20 Ni3 O8 92.2(3) . . ?
O20 Ni3 O14 95.5(3) . . ?
O9 Ni4 N4 92.6(5) . . ?
O11 Ni4 O9 87.8(4) . . ?
O11 Ni4 N4 179.0(4) . . ?
O12 Ni4 O9 177.5(3) . . ?
O12 Ni4 O11 91.7(4) . . ?
O12 Ni4 N4 87.9(5) . . ?
O16 Ni4 O9 89.4(3) . . ?
O16 Ni4 O11 83.1(3) . . ?
O16 Ni4 O12 88.0(3) . . ?
O16 Ni4 N4 97.8(4) . . ?
N3 Ni4 O9 87.3(4) . . ?
N3 Ni4 O11 88.0(5) . . ?
N3 Ni4 O12 95.2(4) . . ?
N3 Ni4 O16 170.6(5) . . ?
N3 Ni4 N4 91.2(5) . . ?
O11 Ni5 O14 92.6(3) . . ?
O11 Ni5 O17 102.6(3) . . ?
O11 Ni5 O18 178.0(3) . . ?
O13 Ni5 O11 90.8(3) . . ?
O13 Ni5 O14 171.2(3) . . ?
O13 Ni5 O16 90.6(4) . . ?
O13 Ni5 O17 94.2(4) . . ?
O13 Ni5 O18 89.2(3) . . ?
O14 Ni5 O17 93.1(3) . . ?
O14 Ni5 O18 87.1(3) . . ?
O16 Ni5 O11 82.0(3) . . ?
O16 Ni5 O14 81.8(3) . . ?
O16 Ni5 O17 173.3(3) . . ?
O16 Ni5 O18 96.0(3) . . ?
O17 Ni5 O18 79.4(3) . . ?
O15 Ni6 O17 88.1(3) . . ?
O15 Ni6 O18 95.2(3) . . ?
O15 Ni6 O24 169.7(4) . . ?
O15 Ni6 O30 85.7(3) . . ?
O17 Ni6 O18 79.9(3) . . ?
O17 Ni6 O24 92.2(3) . . ?
O18 Ni6 O24 95.0(3) . . ?
O26 Ni6 O15 90.5(3) . . ?
O26 Ni6 O17 100.5(3) . . ?
O26 Ni6 O18 174.3(3) . . ?
O26 Ni6 O24 79.3(3) . . ?
O26 Ni6 O30 89.5(3) . . ?
O30 Ni6 O17 168.2(3) . . ?
O30 Ni6 O18 90.8(3) . . ?
O30 Ni6 O24 95.8(3) . . ?
O19 Ni7 Ni8 100.2(3) . . ?
O19 Ni7 N6 91.3(5) . . ?
O21 Ni7 Ni8 43.2(2) . . ?
O21 Ni7 O19 89.3(4) . . ?
O21 Ni7 O22 89.9(4) . . ?
O21 Ni7 N5 87.0(4) . . ?
O21 Ni7 N6 178.3(4) . . ?
O22 Ni7 Ni8 79.1(3) . . ?
O22 Ni7 O19 179.2(4) . . ?
O22 Ni7 N6 89.5(5) . . ?
O26 Ni7 Ni8 42.7(2) . . ?
O26 Ni7 O19 90.5(3) . . ?
O26 Ni7 O21 83.8(3) . . ?
O26 Ni7 O22 89.3(3) . . ?
O26 Ni7 N5 170.9(4) . . ?
O26 Ni7 N6 94.6(4) . . ?
N5 Ni7 Ni8 128.4(3) . . ?
N5 Ni7 O19 89.3(4) . . ?
N5 Ni7 O22 90.7(4) . . ?
N5 Ni7 N6 94.6(5) . . ?
N6 Ni7 Ni8 135.1(4) . . ?
O21 Ni8 Ni7 42.8(2) . . ?
O21 Ni8 O27 101.8(3) . . ?
O21 Ni8 O28 178.0(4) . . ?
O23 Ni8 Ni7 79.3(3) . . ?
O23 Ni8 O21 88.7(4) . . ?
O23 Ni8 O24 170.5(4) . . ?
O23 Ni8 O26 90.6(4) . . ?
O23 Ni8 O27 94.4(4) . . ?
O23 Ni8 O28 93.2(4) . . ?
O24 Ni8 Ni7 93.8(2) . . ?
O24 Ni8 O21 90.7(3) . . ?
O24 Ni8 O27 95.0(3) . . ?
O24 Ni8 O28 87.4(3) . . ?
O26 Ni8 Ni7 42.1(2) . . ?
O26 Ni8 O21 82.9(3) . . ?
O26 Ni8 O24 79.9(3) . . ?
O26 Ni8 O27 173.3(3) . . ?
O26 Ni8 O28 96.5(3) . . ?
O27 Ni8 Ni7 143.5(2) . . ?
O27 Ni8 O28 78.7(3) . . ?
O28 Ni8 Ni7 137.1(2) . . ?
O25 Ni9 O27 89.8(3) . . ?
O25 Ni9 O28 95.9(3) . . ?
O25 Ni9 O34 171.7(4) . . ?
O25 Ni9 O36 90.3(3) . . ?
O25 Ni9 O40 85.4(3) . . ?
O27 Ni9 O28 80.0(3) . . ?
O27 Ni9 O34 92.9(3) . . ?
O28 Ni9 O34 92.3(3) . . ?
O36 Ni9 O27 100.0(3) . . ?
O36 Ni9 O28 173.8(3) . . ?
O36 Ni9 O34 81.5(3) . . ?
O36 Ni9 O40 89.8(3) . . ?
O40 Ni9 O27 169.2(3) . . ?
O40 Ni9 O28 90.8(3) . . ?
O40 Ni9 O34 93.1(3) . . ?
O29 Ni10 Ni11 100.6(3) . . ?
O29 Ni10 N8 95.1(5) . . ?
O31 Ni10 Ni11 43.7(2) . . ?
O31 Ni10 O29 87.8(4) . . ?
O31 Ni10 O32 89.8(4) . . ?
O31 Ni10 N8 176.2(5) . . ?
O32 Ni10 Ni11 77.8(3) . . ?
O32 Ni10 O29 177.6(5) . . ?
O32 Ni10 N8 87.3(5) . . ?
O36 Ni10 Ni11 42.4(2) . . ?
O36 Ni10 O29 90.2(4) . . ?
O36 Ni10 O31 83.4(3) . . ?
O36 Ni10 O32 89.8(4) . . ?
O36 Ni10 N8 94.1(5) . . ?
N7 Ni10 Ni11 127.9(5) . . ?
N7 Ni10 O29 90.3(5) . . ?
N7 Ni10 O31 86.8(6) . . ?
N7 Ni10 O32 89.2(5) . . ?
N7 Ni10 O36 170.2(6) . . ?
N7 Ni10 N8 95.6(7) . . ?
N8 Ni10 Ni11 133.0(4) . . ?
O31 Ni11 Ni10 43.3(3) . . ?
O31 Ni11 O38 177.1(3) . . ?
O33 Ni11 Ni10 79.5(2) . . ?
O33 Ni11 O31 90.8(4) . . ?
O33 Ni11 O34 173.2(3) . . ?
O33 Ni11 O36 91.2(3) . . ?
O33 Ni11 O37 91.8(3) . . ?
O33 Ni11 O38 91.8(3) . . ?
O34 Ni11 Ni10 97.8(2) . . ?
O34 Ni11 O31 91.4(4) . . ?
O34 Ni11 O38 85.8(3) . . ?
O36 Ni11 Ni10 42.4(2) . . ?
O36 Ni11 O31 83.0(3) . . ?
O36 Ni11 O34 82.7(3) . . ?
O36 Ni11 O37 174.2(3) . . ?
O36 Ni11 O38 95.8(3) . . ?
O37 Ni11 Ni10 143.2(2) . . ?
O37 Ni11 O31 102.0(3) . . ?
O37 Ni11 O34 94.1(3) . . ?
O37 Ni11 O38 79.1(3) . . ?
O38 Ni11 Ni10 136.3(2) . . ?
O35 Ni12 O38 95.5(3) . . ?
O35 Ni12 O44 174.0(3) . . ?
O35 Ni12 O50 85.8(3) . . ?
O37 Ni12 O35 88.0(3) . . ?
O37 Ni12 O38 80.8(3) . . ?
O37 Ni12 O44 94.3(3) . . ?
O37 Ni12 O50 170.4(3) . . ?
O38 Ni12 O44 90.3(3) . . ?
O46 Ni12 O35 92.3(3) . . ?
O46 Ni12 O37 98.7(3) . . ?
O46 Ni12 O38 172.2(3) . . ?
O46 Ni12 O44 81.9(3) . . ?
O46 Ni12 O50 88.8(3) . . ?
O50 Ni12 O38 92.6(3) . . ?
O50 Ni12 O44 92.6(3) . . ?
O39 Ni13 O41 90.1(3) . . ?
O39 Ni13 N10 90.8(4) . . ?
O41 Ni13 N10 179.0(4) . . ?
O42 Ni13 O39 179.0(3) . . ?
O42 Ni13 O41 90.9(3) . . ?
O42 Ni13 N10 88.2(4) . . ?
O46 Ni13 O39 90.6(3) . . ?
O46 Ni13 O41 82.4(3) . . ?
O46 Ni13 O42 89.4(3) . . ?
O46 Ni13 N9 168.4(3) . . ?
O46 Ni13 N10 98.1(3) . . ?
N9 Ni13 O39 89.9(4) . . ?
N9 Ni13 O41 86.0(3) . . ?
N9 Ni13 O42 90.3(4) . . ?
N9 Ni13 N10 93.5(4) . . ?
O41 Ni14 O44 93.3(3) . . ?
O41 Ni14 O47 100.9(3) . . ?
O41 Ni14 O48 178.8(3) . . ?
O43 Ni14 O41 89.8(3) . . ?
O43 Ni14 O44 171.6(3) . . ?
O43 Ni14 O46 90.0(3) . . ?
O43 Ni14 O47 94.1(3) . . ?
O43 Ni14 O48 91.2(3) . . ?
O44 Ni14 O48 85.7(3) . . ?
O46 Ni14 O41 83.1(3) . . ?
O46 Ni14 O44 82.7(3) . . ?
O46 Ni14 O47 174.2(3) . . ?
O46 Ni14 O48 97.5(3) . . ?
O47 Ni14 O44 92.9(3) . . ?
O47 Ni14 O48 78.4(3) . . ?
O45 Ni15 O48 92.5(3) . . ?
O45 Ni15 O54 173.4(3) . . ?
O45 Ni15 O60 84.8(3) . . ?
O47 Ni15 O45 90.3(3) . . ?
O47 Ni15 O48 79.7(3) . . ?
O47 Ni15 O54 92.0(3) . . ?
O47 Ni15 O60 171.1(3) . . ?
O54 Ni15 O48 93.9(3) . . ?
O56 Ni15 O45 91.6(3) . . ?
O56 Ni15 O47 99.0(3) . . ?
O56 Ni15 O48 175.7(3) . . ?
O56 Ni15 O54 82.0(3) . . ?
O56 Ni15 O60 88.6(3) . . ?
O60 Ni15 O48 93.1(3) . . ?
O60 Ni15 O54 93.7(3) . . ?
O49 Ni16 Ni17 100.6(2) . . ?
O49 Ni16 O51 90.0(3) . . ?
O49 Ni16 N12 90.7(4) . . ?
O51 Ni16 Ni17 43.1(2) . . ?
O51 Ni16 N12 179.2(4) . . ?
O52 Ni16 Ni17 79.5(2) . . ?
O52 Ni16 O49 177.6(3) . . ?
O52 Ni16 O51 88.5(3) . . ?
O52 Ni16 N12 90.8(4) . . ?
O56 Ni16 Ni17 43.8(2) . . ?
O56 Ni16 O49 90.2(3) . . ?
O56 Ni16 O51 84.8(3) . . ?
O56 Ni16 O52 91.5(3) . . ?
O56 Ni16 N12 95.4(3) . . ?
N11 Ni16 Ni17 128.4(3) . . ?
N11 Ni16 O49 87.7(4) . . ?
N11 Ni16 O51 86.6(3) . . ?
N11 Ni16 O52 90.4(4) . . ?
N11 Ni16 O56 171.2(4) . . ?
N11 Ni16 N12 93.1(4) . . ?
N12 Ni16 Ni17 136.9(3) . . ?
O51 Ni17 Ni16 43.7(2) . . ?
O51 Ni17 O54 93.4(3) . . ?
O51 Ni17 O56 84.9(3) . . ?
O51 Ni17 O57 101.4(3) . . ?
O51 Ni17 O58 179.3(3) . . ?
O53 Ni17 Ni16 79.9(2) . . ?
O53 Ni17 O51 88.2(3) . . ?
O53 Ni17 O54 172.5(3) . . ?
O53 Ni17 O56 92.2(3) . . ?
O53 Ni17 O57 92.8(3) . . ?
O53 Ni17 O58 91.5(3) . . ?
O54 Ni17 Ni16 96.3(2) . . ?
O54 Ni17 O58 86.8(3) . . ?
O56 Ni17 Ni16 43.24(18) . . ?
O56 Ni17 O54 80.7(3) . . ?
O56 Ni17 O57 172.0(3) . . ?
O56 Ni17 O58 94.5(3) . . ?
O57 Ni17 Ni16 144.08(19) . . ?
O57 Ni17 O54 94.0(3) . . ?
O57 Ni17 O58 79.2(3) . . ?
O58 Ni17 Ni16 135.60(19) . . ?
O55 Ni18 O58 95.5(3) . . ?
O55 Ni18 O64 169.4(3) . . ?
O57 Ni18 O55 89.5(3) . . ?
O57 Ni18 O58 79.9(3) . . ?
O57 Ni18 O64 93.1(3) . . ?
O64 Ni18 O58 95.0(3) . . ?
O66 Ni18 O55 89.0(3) . . ?
O66 Ni18 O57 100.3(3) . . ?
O66 Ni18 O58 175.5(3) . . ?
O66 Ni18 O64 80.5(3) . . ?
O66 Ni18 O70 89.6(3) . . ?
O70 Ni18 O55 86.3(3) . . ?
O70 Ni18 O57 169.2(3) . . ?
O70 Ni18 O58 90.6(3) . . ?
O70 Ni18 O64 92.8(3) . . ?
O59 Ni19 N14 93.0(4) . . ?
O61 Ni19 O59 89.2(3) . . ?
O61 Ni19 O62 90.0(3) . . ?
O61 Ni19 O66 83.5(3) . . ?
O61 Ni19 N13 87.3(4) . . ?
O61 Ni19 N14 177.5(4) . . ?
O62 Ni19 O59 178.8(3) . . ?
O62 Ni19 N14 87.8(4) . . ?
O66 Ni19 O59 90.4(3) . . ?
O66 Ni19 O62 88.6(3) . . ?
O66 Ni19 N13 170.6(4) . . ?
O66 Ni19 N14 95.2(4) . . ?
N13 Ni19 O59 87.1(4) . . ?
N13 Ni19 O62 93.7(4) . . ?
N13 Ni19 N14 94.0(4) . . ?
O61 Ni20 O64 92.1(3) . . ?
O61 Ni20 O66 81.9(3) . . ?
O61 Ni20 O67 103.0(3) . . ?
O61 Ni20 O68 177.7(3) . . ?
O63 Ni20 O61 90.3(3) . . ?
O63 Ni20 O64 170.2(3) . . ?
O63 Ni20 O66 90.2(3) . . ?
O63 Ni20 O67 93.0(3) . . ?
O63 Ni20 O68 90.8(3) . . ?
O64 Ni20 O66 80.7(3) . . ?
O64 Ni20 O67 95.7(3) . . ?
O64 Ni20 O68 86.5(3) . . ?
O66 Ni20 O67 174.0(3) . . ?
O66 Ni20 O68 96.1(3) . . ?
O68 Ni20 O67 78.9(3) . . ?
O65 Ni21 O68 94.2(3) . . ?
O65 Ni21 O74 172.9(3) . . ?
O67 Ni21 O65 89.4(3) . . ?
O67 Ni21 O68 80.7(3) . . ?
O67 Ni21 O74 93.7(3) . . ?
O67 Ni21 O76 98.5(3) . . ?
O68 Ni21 O74 92.6(3) . . ?
O76 Ni21 O65 91.5(3) . . ?
O76 Ni21 O68 174.3(3) . . ?
O76 Ni21 O74 81.8(3) . . ?
O80 Ni21 O65 84.8(3) . . ?
O80 Ni21 O67 170.3(3) . . ?
O80 Ni21 O68 91.9(3) . . ?
O80 Ni21 O74 92.9(3) . . ?
O80 Ni21 O76 89.4(3) . . ?
O69 Ni22 N16 92.7(3) . . ?
O71 Ni22 O69 89.5(3) . . ?
O71 Ni22 O72 88.0(3) . . ?
O71 Ni22 N16 177.8(4) . . ?
O72 Ni22 O69 177.0(3) . . ?
O72 Ni22 N16 89.8(4) . . ?
O76 Ni22 O69 89.7(3) . . ?
O76 Ni22 O71 84.4(3) . . ?
O76 Ni22 O72 91.8(3) . . ?
O76 Ni22 N15 171.1(4) . . ?
O76 Ni22 N16 96.2(4) . . ?
N15 Ni22 O69 87.5(4) . . ?
N15 Ni22 O71 87.1(4) . . ?
N15 Ni22 O72 90.7(4) . . ?
N15 Ni22 N16 92.4(4) . . ?
O71 Ni23 O76 82.4(3) . . ?
O71 Ni23 O77 101.6(3) . . ?
O71 Ni23 O78 178.5(3) . . ?
O73 Ni23 O71 88.8(3) . . ?
O73 Ni23 O74 171.8(3) . . ?
O73 Ni23 O76 89.8(3) . . ?
O73 Ni23 O77 90.7(3) . . ?
O73 Ni23 O78 92.0(3) . . ?
O74 Ni23 O71 93.7(3) . . ?
O74 Ni23 O76 82.8(3) . . ?
O74 Ni23 O77 96.4(3) . . ?
O74 Ni23 O78 85.3(3) . . ?
O76 Ni23 O78 96.4(3) . . ?
O77 Ni23 O76 176.0(3) . . ?
O77 Ni23 O78 79.6(3) . . ?
O6 Ni24 O4 82.2(3) . . ?
O6 Ni24 O10 90.1(3) . . ?
O6 Ni24 O75 91.8(3) . . ?
O6 Ni24 O77 99.4(3) . . ?
O6 Ni24 O78 174.5(3) . . ?
O10 Ni24 O4 92.9(3) . . ?
O10 Ni24 O75 86.0(3) . . ?
O10 Ni24 O77 169.3(3) . . ?
O10 Ni24 O78 91.0(3) . . ?
O75 Ni24 O4 173.9(3) . . ?
O75 Ni24 O78 93.6(3) . . ?
O77 Ni24 O4 93.2(3) . . ?
O77 Ni24 O75 88.8(3) . . ?
O77 Ni24 O78 80.0(3) . . ?
O78 Ni24 O4 92.4(3) . . ?
Ni2 O1 Ni1 94.1(3) . . ?
C1 O1 Ni1 119.9(8) . . ?
C1 O1 Ni2 136.3(8) . . ?
C17 O2 Ni1 125.7(7) . . ?
C17 O3 Ni2 129.8(8) . . ?
Ni2 O4 Ni24 92.5(3) . . ?
C19 O4 Ni2 125.6(8) . . ?
C19 O4 Ni24 126.8(7) . . ?
C19 O5 Ni3 132.3(8) . . ?
Ni1 O6 Ni2 93.2(3) . . ?
Ni1 O6 H6 110.8 . . ?
Ni2 O6 H6 110.8 . . ?
Ni24 O6 Ni1 130.0(4) . . ?
Ni24 O6 Ni2 96.7(3) . . ?
Ni24 O6 H6 110.8 . . ?
Ni3 O7 Ni2 97.8(3) . . ?
C21 O7 Ni2 133.0(8) . . ?
C21 O7 Ni3 128.5(7) . . ?
Ni2 O8 Ni3 93.6(3) . . ?
C23 O8 Ni2 124.1(7) . . ?
C23 O8 Ni3 121.8(7) . . ?
C21 O9 Ni4 143.8(7) . . ?
C23 O10 Ni24 130.3(7) . . ?
Ni4 O11 Ni5 94.2(3) . . ?
C25 O11 Ni4 119.3(8) . . ?
C25 O11 Ni5 133.2(8) . . ?
C41 O12 Ni4 126.6(10) . . ?
C41 O13 Ni5 125.1(10) . . ?
Ni5 O14 Ni3 92.6(3) . . ?
C43 O14 Ni3 124.1(7) . . ?
C43 O14 Ni5 126.9(7) . . ?
C43 O15 Ni6 130.4(9) . . ?
Ni3 O16 Ni4 130.9(4) . . ?
Ni3 O16 Ni5 97.1(3) . . ?
Ni3 O16 H16 109.8 . . ?
Ni4 O16 Ni5 95.7(3) . . ?
Ni4 O16 H16 109.8 . . ?
Ni5 O16 H16 109.8 . . ?
Ni6 O17 Ni5 97.8(3) . . ?
C45 O17 Ni5 135.6(8) . . ?
C45 O17 Ni6 125.6(8) . . ?
Ni6 O18 Ni5 95.0(3) . . ?
C47 O18 Ni5 124.7(8) . . ?
C47 O18 Ni6 124.4(8) . . ?
C45 O19 Ni7 144.6(9) . . ?
C47 O20 Ni3 128.5(8) . . ?
Ni7 O21 Ni8 94.1(4) . . ?
C49 O21 Ni7 119.2(8) . . ?
C49 O21 Ni8 132.0(9) . . ?
C65 O22 Ni7 129.4(10) . . ?
C65 O23 Ni8 132.1(10) . . ?
Ni8 O24 Ni6 94.6(4) . . ?
C67 O24 Ni6 123.5(8) . . ?
C67 O24 Ni8 127.2(8) . . ?
C67 O25 Ni9 128.3(9) . . ?
Ni6 O26 Ni7 128.6(4) . . ?
Ni6 O26 Ni8 97.4(4) . . ?
Ni6 O26 H26 110.7 . . ?
Ni7 O26 Ni8 95.1(3) . . ?
Ni7 O26 H26 110.7 . . ?
Ni8 O26 H26 110.7 . . ?
Ni9 O27 Ni8 97.0(3) . . ?
C69 O27 Ni8 135.3(9) . . ?
C69 O27 Ni9 127.1(8) . . ?
Ni9 O28 Ni8 95.0(3) . . ?
C71 O28 Ni8 123.5(7) . . ?
C71 O28 Ni9 123.8(8) . . ?
C69 O29 Ni10 141.7(9) . . ?
C71 O30 Ni6 128.9(7) . . ?
Ni10 O31 Ni11 93.0(4) . . ?
C73 O31 Ni10 122.1(8) . . ?
C73 O31 Ni11 134.0(8) . . ?
C89 O32 Ni10 127.4(11) . . ?
C89 O33 Ni11 127.3(9) . . ?
Ni11 O34 Ni9 92.1(4) . . ?
C91 O34 Ni9 127.7(7) . . ?
C91 O34 Ni11 127.1(7) . . ?
C91 O35 Ni12 127.1(9) . . ?
Ni9 O36 Ni10 128.8(4) . . ?
Ni9 O36 Ni11 97.1(4) . . ?
Ni9 O36 H36 110.7 . . ?
Ni10 O36 Ni11 95.2(3) . . ?
Ni10 O36 H36 110.7 . . ?
Ni11 O36 H36 110.7 . . ?
Ni12 O37 Ni11 97.9(3) . . ?
C93 O37 Ni11 131.0(7) . . ?
C93 O37 Ni12 130.6(7) . . ?
Ni12 O38 Ni11 94.7(3) . . ?
C95 O38 Ni11 125.8(7) . . ?
C95 O38 Ni12 124.4(7) . . ?
C93 O39 Ni13 146.4(9) . . ?
C95 O40 Ni9 131.3(8) . . ?
Ni14 O41 Ni13 93.6(3) . . ?
C97 O41 Ni13 113.2(8) . . ?
C97 O41 Ni14 132.3(8) . . ?
C113 O42 Ni13 126.1(8) . . ?
C113 O43 Ni14 129.0(8) . . ?
Ni14 O44 Ni12 91.2(3) . . ?
C115 O44 Ni12 126.6(7) . . ?
C115 O44 Ni14 126.6(8) . . ?
C115 O45 Ni15 127.9(8) . . ?
Ni12 O46 Ni13 129.7(4) . . ?
Ni12 O46 Ni14 97.4(3) . . ?
Ni12 O46 H46 110.1 . . ?
Ni13 O46 Ni14 96.2(3) . . ?
Ni13 O46 H46 110.0 . . ?
Ni14 O46 H46 110.1 . . ?
Ni15 O47 Ni14 98.9(3) . . ?
C117 O47 Ni14 131.0(8) . . ?
C117 O47 Ni15 129.6(7) . . ?
Ni14 O48 Ni15 95.3(3) . . ?
C119 O48 Ni14 123.6(7) . . ?
C119 O48 Ni15 126.1(7) . . ?
C117 O49 Ni16 144.4(7) . . ?
C119 O50 Ni12 130.9(6) . . ?
Ni17 O51 Ni16 93.2(3) . . ?
C121 O51 Ni16 117.5(7) . . ?
C121 O51 Ni17 134.4(7) . . ?
C137 O52 Ni16 127.5(8) . . ?
C137 O53 Ni17 128.3(8) . . ?
Ni17 O54 Ni15 93.4(3) . . ?
C139 O54 Ni15 125.2(7) . . ?
C139 O54 Ni17 127.7(7) . . ?
C139 O55 Ni18 129.1(8) . . ?
Ni15 O56 Ni16 129.0(4) . . ?
Ni15 O56 Ni17 97.1(3) . . ?
Ni15 O56 H56 111.2 . . ?
Ni16 O56 Ni17 93.0(3) . . ?
Ni16 O56 H56 111.2 . . ?
Ni17 O56 H56 111.2 . . ?
Ni18 O57 Ni17 98.1(3) . . ?
C141 O57 Ni17 133.1(7) . . ?
C141 O57 Ni18 128.7(7) . . ?
Ni17 O58 Ni18 94.3(3) . . ?
C143 O58 Ni17 126.0(7) . . ?
C143 O58 Ni18 121.3(7) . . ?
C141 O59 Ni19 142.8(8) . . ?
C143 O60 Ni15 129.5(7) . . ?
Ni19 O61 Ni20 95.8(3) . . ?
C145 O61 Ni19 120.4(7) . . ?
C145 O61 Ni20 131.1(8) . . ?
C161 O62 Ni19 126.7(8) . . ?
C161 O63 Ni20 126.7(8) . . ?
Ni20 O64 Ni18 93.8(3) . . ?
C163 O64 Ni18 125.7(7) . . ?
C163 O64 Ni20 127.9(7) . . ?
C163 O65 Ni21 129.9(8) . . ?
Ni18 O66 Ni19 128.8(4) . . ?
Ni18 O66 Ni20 97.2(3) . . ?
Ni18 O66 H66 110.8 . . ?
Ni19 O66 Ni20 94.7(3) . . ?
Ni19 O66 H66 110.8 . . ?
Ni20 O66 H66 110.8 . . ?
Ni21 O67 Ni20 96.6(3) . . ?
C165 O67 Ni20 134.5(8) . . ?
C165 O67 Ni21 128.2(7) . . ?
Ni20 O68 Ni21 94.9(3) . . ?
C167 O68 Ni20 126.2(7) . . ?
C167 O68 Ni21 120.5(7) . . ?
C165 O69 Ni22 144.1(8) . . ?
C167 O70 Ni18 131.6(8) . . ?
Ni22 O71 Ni23 94.0(3) . . ?
C169 O71 Ni22 120.3(7) . . ?
C169 O71 Ni23 132.9(7) . . ?
C185 O72 Ni22 125.0(8) . . ?
C185 O73 Ni23 129.6(8) . . ?
Ni23 O74 Ni21 93.0(3) . . ?
C187 O74 Ni21 127.4(6) . . ?
C187 O74 Ni23 127.2(6) . . ?
C187 O75 Ni24 131.1(7) . . ?
Ni21 O76 Ni23 95.4(3) . . ?
Ni21 O76 H76 110.9 . . ?
Ni22 O76 Ni21 129.5(4) . . ?
Ni22 O76 Ni23 95.1(3) . . ?
Ni22 O76 H76 110.9 . . ?
Ni23 O76 H76 110.9 . . ?
Ni24 O77 Ni23 97.4(3) . . ?
C189 O77 Ni23 137.2(8) . . ?
C189 O77 Ni24 124.4(7) . . ?
Ni23 O78 Ni24 94.6(3) . . ?
C191 O78 Ni23 126.1(8) . . ?
C191 O78 Ni24 124.6(8) . . ?
C189 O79 Ni1 145.9(8) . . ?
C191 O80 Ni21 129.6(7) . . ?
C16 O81 C4 115.1(14) . . ?
C40 O82 C28 116(3) . . ?
C64 O83 C52 113.2(16) . . ?
C7 N1 Ni1 124.6(9) . . ?
C7 N1 C9 119.3(10) . . ?
C9 N1 Ni1 115.6(8) . . ?
C13 N2 Ni1 113.7(9) . . ?
C13 N2 C14 104.7(12) . . ?
C13 N2 C15 114.6(13) . . ?
C14 N2 Ni1 109.1(9) . . ?
C15 N2 Ni1 112.3(9) . . ?
C15 N2 C14 101.3(14) . . ?
C31 N3 Ni4 122.9(10) . . ?
C31 N3 C33 116.9(15) . . ?
C33 N3 Ni4 118.6(13) . . ?
C37 N4 Ni4 117.4(15) . . ?
C37 N4 C39 99.9(17) . . ?
C38 N4 Ni4 111.9(14) . . ?
C38 N4 C37 120(2) . . ?
C38 N4 C39 97(2) . . ?
C39 N4 Ni4 107.0(14) . . ?
C55 N5 Ni7 121.2(10) . . ?
C55 N5 C57 123.3(11) . . ?
C57 N5 Ni7 115.4(9) . . ?
C61 N6 Ni7 115.1(10) . . ?
C62 N6 Ni7 111.9(10) . . ?
C62 N6 C61 105.4(13) . . ?
C62 N6 C63 99.7(13) . . ?
C63 N6 Ni7 115.6(10) . . ?
C63 N6 C61 107.8(13) . . ?
C79 N7 Ni10 120.2(13) . . ?
C79 N7 C81 122.1(18) . . ?
C81 N7 Ni10 116.6(16) . . ?
C85 N8 Ni10 115.3(13) . . ?
C85 N8 C87 103.0(18) . . ?
C86 N8 Ni10 112.1(13) . . ?
C86 N8 C85 120.0(17) . . ?
C86 N8 C87 92.9(16) . . ?
C87 N8 Ni10 110.1(9) . . ?
C103 N9 Ni13 121.7(9) . . ?
C103 N9 C105 120.0(11) . . ?
C105 N9 Ni13 117.9(8) . . ?
C109 N10 Ni13 111.3(7) . . ?
C110 N10 Ni13 108.2(7) . . ?
C110 N10 C109 106.5(9) . . ?
C111 N10 Ni13 114.6(8) . . ?
C111 N10 C109 112.9(10) . . ?
C111 N10 C110 102.5(9) . . ?
C127 N11 Ni16 124.7(9) . . ?
C127 N11 C129 119.8(11) . . ?
C129 N11 Ni16 115.2(8) . . ?
C1A N12 Ni16 116.7(15) . . ?
C1A N12 C2A 114(2) . . ?
C1A N12 C3A 100(2) . . ?
C2A N12 Ni16 110(2) . . ?
C2A N12 C3A 110(3) . . ?
C3A N12 Ni16 106(2) . . ?
C133 N12 Ni16 104.7(9) . . ?
C134 N12 Ni16 113.2(10) . . ?
C134 N12 C133 109.4(12) . . ?
C134 N12 C135 113.5(14) . . ?
C135 N12 Ni16 106.0(10) . . ?
C135 N12 C133 109.5(14) . . ?
C151 N13 Ni19 123.0(9) . . ?
C151 N13 C153 124.8(11) . . ?
C153 N13 Ni19 112.1(9) . . ?
C157 N14 Ni19 112.3(11) . . ?
C157 N14 C158 105.2(14) . . ?
C158 N14 Ni19 107.1(9) . . ?
C159 N14 Ni19 112.7(10) . . ?
C159 N14 C157 115.5(14) . . ?
C159 N14 C158 102.9(15) . . ?
C175 N15 Ni22 124.7(9) . . ?
C175 N15 C177 119.1(11) . . ?
C177 N15 Ni22 115.9(10) . . ?
C4A N16 Ni22 111.5(17) . . ?
C5A N16 Ni22 116.9(17) . . ?
C5A N16 C4A 106(2) . . ?
C5A N16 C6A 101.8(14) . . ?
C6A N16 Ni22 116.5(19) . . ?
C6A N16 C4A 103.0(19) . . ?
C181 N16 Ni22 118.3(11) . . ?
C182 N16 Ni22 110.0(11) . . ?
C182 N16 C181 115.9(15) . . ?
C182 N16 C183 102.1(16) . . ?
C183 N16 Ni22 102.7(12) . . ?
C183 N16 C181 105.5(13) . . ?
O1 C1 C2 119.0(11) . . ?
O1 C1 C6 122.9(12) . . ?
C6 C1 C2 117.7(11) . . ?
N12 C1A H1AA 107.0 . . ?
N12 C1A H1AB 107.0 . . ?
N12 C1A C130 121.1(18) . . ?
H1AA C1A H1AB 106.8 . . ?
C130 C1A H1AA 107.0 . . ?
C130 C1A H1AB 107.0 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 122.9(12) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C4 117.4(14) . . ?
C4 C3 H3 121.3 . . ?
C3 C4 O81 110.3(14) . . ?
C5 C4 O81 126.3(14) . . ?
C5 C4 C3 123.5(14) . . ?
N16 C4A H4AA 109.4 . . ?
N16 C4A H4AB 109.4 . . ?
N16 C4A C178 111.1(16) . . ?
H4AA C4A H4AB 108.0 . . ?
C178 C4A H4AA 109.4 . . ?
C178 C4A H4AB 109.4 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(13) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 115.4(12) . . ?
C7 C6 C1 124.4(12) . . ?
C7 C6 C5 120.2(11) . . ?
N1 C7 C6 122.6(11) . . ?
N1 C7 C8 122.7(11) . . ?
C6 C7 C8 114.6(11) . . ?
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 . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 N1 113.1(11) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 C11 108.8(13) . . ?
C9 C10 C13 109.3(14) . . ?
C11 C10 C13 97.7(12) . . ?
C12 C10 C9 115.9(16) . . ?
C12 C10 C11 109.4(14) . . ?
C12 C10 C13 114.1(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 119.1(13) . . ?
N2 C13 H13A 107.5 . . ?
N2 C13 H13B 107.5 . . ?
C10 C13 H13A 107.5 . . ?
C10 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O81 C16 H16A 109.5 . . ?
O81 C16 H16B 109.5 . . ?
O81 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 O3 124.8(11) . . ?
O2 C17 C18 120.6(12) . . ?
O3 C17 C18 114.6(12) . . ?
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 . . ?
O4 C19 C20 113.1(12) . . ?
O5 C19 O4 122.5(12) . . ?
O5 C19 C20 124.3(11) . . ?
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 . . ?
O7 C21 C22 117.1(12) . . ?
O9 C21 O7 121.7(11) . . ?
O9 C21 C22 121.2(11) . . ?
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 . . ?
O8 C23 O10 126.1(10) . . ?
O8 C23 C24 118.8(12) . . ?
O10 C23 C24 115.1(10) . . ?
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 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26A 120.0 . . ?
O11 C25 C26 117.7(9) . . ?
O11 C25 C30 121.7(9) . . ?
C26 C25 C30 120.0 . . ?
C25 C30 C31 122.4(10) . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 116.9(9) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 O82 124.9(14) . . ?
C29 C28 O82 114.8(14) . . ?
C29 C28 C27 120.0 . . ?
N3 C31 C30 119.7(11) . . ?
N3 C31 C32 115.0(17) . . ?
C30 C31 C32 124.2(16) . . ?
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 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 C34 111(2) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34 111.7 . . ?
C33 C34 C37 113(2) . . ?
C35 C34 C33 108(3) . . ?
C35 C34 H34 111.7 . . ?
C35 C34 C37 101(2) . . ?
C37 C34 H34 111.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C37 C34 113(2) . . ?
N4 C37 H37A 109.1 . . ?
N4 C37 H37B 109.1 . . ?
C34 C37 H37A 109.1 . . ?
C34 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O82 C40 H40A 109.5 . . ?
O82 C40 H40B 109.5 . . ?
O82 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O12 C41 C42 116.8(16) . . ?
O13 C41 O12 128.4(15) . . ?
O13 C41 C42 114.8(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O14 C43 C44 115.9(12) . . ?
O15 C43 O14 124.2(11) . . ?
O15 C43 C44 119.5(13) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O17 C45 C46 114.2(14) . . ?
O19 C45 O17 124.8(12) . . ?
O19 C45 C46 121.1(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O18 C47 O20 124.8(10) . . ?
O18 C47 C48 120.4(12) . . ?
O20 C47 C48 114.6(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O21 C49 C50 120.5(12) . . ?
O21 C49 C54 123.1(14) . . ?
C50 C49 C54 116.3(14) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.6(13) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 117.9 . . ?
C52 C51 C50 124.1(16) . . ?
C52 C51 H51 117.9 . . ?
C51 C52 O83 117.8(15) . . ?
C53 C52 O83 124.3(14) . . ?
C53 C52 C51 117.9(17) . . ?
C52 C53 H53 117.1 . . ?
C52 C53 C54 125.8(14) . . ?
C54 C53 H53 117.1 . . ?
C49 C54 C53 115.2(14) . . ?
C49 C54 C55 123.6(15) . . ?
C53 C54 C55 120.9(12) . . ?
N5 C55 C54 120.7(13) . . ?
N5 C55 C56 116.8(13) . . ?
C54 C55 C56 120.9(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 H57A 109.1 . . ?
N5 C57 H57B 109.1 . . ?
N5 C57 C58 112.3(14) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C57 C58 C59 107.6(15) . . ?
C57 C58 C61 108.9(15) . . ?
C60 C58 C57 112.7(16) . . ?
C60 C58 C59 103.8(16) . . ?
C60 C58 C61 116.8(17) . . ?
C61 C58 C59 106.4(16) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N6 C61 C58 119.1(15) . . ?
N6 C61 H61A 107.5 . . ?
N6 C61 H61B 107.5 . . ?
C58 C61 H61A 107.5 . . ?
C58 C61 H61B 107.5 . . ?
H61A C61 H61B 107.0 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O83 C64 H64A 109.5 . . ?
O83 C64 H64B 109.5 . . ?
O83 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O22 C65 C66 122.7(15) . . ?
O23 C65 O22 119.4(15) . . ?
O23 C65 C66 117.6(14) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O24 C67 O25 124.5(13) . . ?
O24 C67 C68 119.2(11) . . ?
O25 C67 C68 116.3(13) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O27 C69 C70 116.7(15) . . ?
O29 C69 O27 126.0(15) . . ?
O29 C69 C70 117.2(14) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O28 C71 C72 117.4(11) . . ?
O30 C71 O28 126.2(10) . . ?
O30 C71 C72 116.2(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
O31 C73 C74 119.5(10) . . ?
O31 C73 C78 119.1(10) . . ?
C78 C73 C74 120.0 . . ?
C73 C78 C79 121.6(13) . . ?
C77 C78 C73 120.0 . . ?
C77 C78 C79 117.7(13) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 O84 124.9(13) . . ?
C77 C76 C75 120.0 . . ?
C75 C76 O84 114.9(13) . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
N7 C79 C78 122.3(17) . . ?
N7 C79 C80 114(2) . . ?
C78 C79 C80 124(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N7 C81 H81A 109.9 . . ?
N7 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C82 C81 N7 109.1(19) . . ?
C82 C81 H81A 109.9 . . ?
C82 C81 H81B 109.9 . . ?
C81 C82 H82A 110.7 . . ?
C81 C82 H82B 110.7 . . ?
C81 C82 C85 105.1(19) . . ?
H82A C82 H82B 108.8 . . ?
C85 C82 H82A 110.7 . . ?
C85 C82 H82B 110.7 . . ?
N8 C85 C82 112(2) . . ?
N8 C85 H85A 109.3 . . ?
N8 C85 H85B 109.3 . . ?
C82 C85 H85A 109.3 . . ?
C82 C85 H85B 109.3 . . ?
H85A C85 H85B 107.9 . . ?
N8 C86 H86A 109.5 . . ?
N8 C86 H86B 109.5 . . ?
N8 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N8 C87 H87A 109.5 . . ?
N8 C87 H87B 109.5 . . ?
N8 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O32 C89 O33 126.0(14) . . ?
O32 C89 C90 116.3(14) . . ?
O33 C89 C90 116.2(13) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O34 C91 O35 125.6(12) . . ?
O34 C91 C92 118.7(11) . . ?
O35 C91 C92 115.7(13) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O37 C93 C94 116.6(11) . . ?
O39 C93 O37 120.6(12) . . ?
O39 C93 C94 122.8(12) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O38 C95 C96 122.3(10) . . ?
O40 C95 O38 121.9(11) . . ?
O40 C95 C96 115.5(11) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O41 C97 C98 122.2(13) . . ?
O41 C97 C102 122.5(13) . . ?
C98 C97 C102 115.3(13) . . ?
C97 C98 H98 119.1 . . ?
C97 C98 C99 121.9(14) . . ?
C99 C98 H98 119.1 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 121.0(15) . . ?
C100 C99 H99 119.5 . . ?
O85 C100 C101 118.6(14) . . ?
C99 C100 O85 121.7(15) . . ?
C99 C100 C101 119.7(15) . . ?
C100 C101 H101 120.4 . . ?
C102 C101 C100 119.2(14) . . ?
C102 C101 H101 120.4 . . ?
C97 C102 C103 121.0(13) . . ?
C101 C102 C97 121.3(13) . . ?
C101 C102 C103 117.3(13) . . ?
N9 C103 C102 122.7(12) . . ?
N9 C103 C104 128.3(14) . . ?
C102 C103 C104 108.7(12) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
N9 C105 H10D 109.2 . . ?
N9 C105 H10E 109.2 . . ?
N9 C105 C106 111.9(11) . . ?
H10D C105 H10E 107.9 . . ?
C106 C105 H10D 109.2 . . ?
C106 C105 H10E 109.2 . . ?
C107 C106 C105 105.4(12) . . ?
C107 C106 C108 107.9(12) . . ?
C108 C106 C105 106.9(11) . . ?
C109 C106 C105 108.3(11) . . ?
C109 C106 C107 108.2(12) . . ?
C109 C106 C108 119.3(12) . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10G 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10I C108 H10J 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
N10 C109 H10L 106.4 . . ?
N10 C109 H10M 106.4 . . ?
C106 C109 N10 123.7(11) . . ?
C106 C109 H10L 106.4 . . ?
C106 C109 H10M 106.4 . . ?
H10L C109 H10M 106.5 . . ?
N10 C110 H11D 109.5 . . ?
N10 C110 H11E 109.5 . . ?
N10 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
N10 C111 H11G 109.5 . . ?
N10 C111 H11H 109.5 . . ?
N10 C111 H11I 109.5 . . ?
H11G C111 H11H 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
O42 C113 O43 126.8(12) . . ?
O42 C113 C114 118.2(11) . . ?
O43 C113 C114 114.9(12) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11K 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O44 C115 C116 114.0(12) . . ?
O45 C115 O44 128.3(11) . . ?
O45 C115 C116 117.7(12) . . ?
C115 C116 H11M 109.5 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
O47 C117 C118 119.7(12) . . ?
O49 C117 O47 122.9(10) . . ?
O49 C117 C118 117.3(10) . . ?
C117 C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
C117 C118 H11R 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
O48 C119 C120 120.3(12) . . ?
O50 C119 O48 123.6(10) . . ?
O50 C119 C120 115.9(10) . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C121 C126 C125 120.0 . . ?
C121 C126 C127 121.7(8) . . ?
C125 C126 C127 118.3(8) . . ?
O51 C121 C126 122.1(7) . . ?
O51 C121 C122 117.5(7) . . ?
C122 C121 C126 120.0 . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 O86 124.9(11) . . ?
C125 C124 O86 115.1(11) . . ?
C125 C124 C123 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
N11 C127 C126 122.6(12) . . ?
N11 C127 C128 123.7(13) . . ?
C128 C127 C126 113.5(12) . . ?
C127 C128 H12G 109.5 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12G C128 H12H 109.5 . . ?
H12G C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
N11 C129 H12J 108.9 . . ?
N11 C129 H12K 108.9 . . ?
N11 C129 C130 113.5(10) . . ?
H12J C129 H12K 107.7 . . ?
C130 C129 H12J 108.9 . . ?
C130 C129 H12K 108.9 . . ?
C1A C130 C129 102.7(18) . . ?
C131 C130 C1A 141.6(18) . . ?
C131 C130 C129 101.2(12) . . ?
C132 C130 C1A 90.7(12) . . ?
C132 C130 C129 113.3(11) . . ?
C132 C130 C131 106.8(11) . . ?
C132 C130 C133 120.3(14) . . ?
C133 C130 C129 114.4(12) . . ?
C133 C130 C131 96.9(11) . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
C130 C132 H13G 109.5 . . ?
C130 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
N12 C133 H13I 107.5 . . ?
N12 C133 H13J 107.5 . . ?
C130 C133 N12 119.4(12) . . ?
C130 C133 H13I 107.5 . . ?
C130 C133 H13J 107.5 . . ?
H13I C133 H13J 107.0 . . ?
O52 C137 O53 124.1(12) . . ?
O52 C137 C138 117.4(13) . . ?
O53 C137 C138 118.3(12) . . ?
C137 C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
C137 C138 H13M 109.5 . . ?
H13K C138 H13L 109.5 . . ?
H13K C138 H13M 109.5 . . ?
H13L C138 H13M 109.5 . . ?
O54 C139 C140 119.0(11) . . ?
O55 C139 O54 123.4(11) . . ?
O55 C139 C140 117.6(12) . . ?
C139 C140 H14D 109.5 . . ?
C139 C140 H14E 109.5 . . ?
C139 C140 H14F 109.5 . . ?
H14D C140 H14E 109.5 . . ?
H14D C140 H14F 109.5 . . ?
H14E C140 H14F 109.5 . . ?
O57 C141 C142 116.7(12) . . ?
O59 C141 O57 125.5(11) . . ?
O59 C141 C142 117.5(12) . . ?
C141 C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
C141 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
O58 C143 O60 125.0(10) . . ?
O58 C143 C144 116.5(11) . . ?
O60 C143 C144 118.1(10) . . ?
C143 C144 H14J 109.5 . . ?
C143 C144 H14K 109.5 . . ?
C143 C144 H14L 109.5 . . ?
H14J C144 H14K 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
O61 C145 C146 119.9(12) . . ?
O61 C145 C150 119.9(13) . . ?
C146 C145 C150 120.2(14) . . ?
C145 C146 H146 118.1 . . ?
C145 C146 C147 123.7(15) . . ?
C147 C146 H146 118.1 . . ?
C146 C147 H147 118.7 . . ?
C148 C147 C146 122.7(17) . . ?
C148 C147 H147 118.7 . . ?
O87 C148 C147 132.9(19) . . ?
C149 C148 O87 115.5(17) . . ?
C149 C148 C147 111.6(17) . . ?
C148 C149 H149 114.7 . . ?
C148 C149 C150 130.7(15) . . ?
C150 C149 H149 114.7 . . ?
C145 C150 C149 110.3(13) . . ?
C145 C150 C151 127.2(14) . . ?
C151 C150 C149 122.4(12) . . ?
N13 C151 C150 121.4(12) . . ?
N13 C151 C152 116.4(13) . . ?
C150 C151 C152 122.1(13) . . ?
C151 C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
C151 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
N13 C153 H15G 108.7 . . ?
N13 C153 H15H 108.7 . . ?
N13 C153 C154 114.1(14) . . ?
H15G C153 H15H 107.6 . . ?
C154 C153 H15G 108.7 . . ?
C154 C153 H15H 108.7 . . ?
C153 C154 C155 104.5(16) . . ?
C153 C154 C157 100.5(14) . . ?
C155 C154 C157 102.7(16) . . ?
C156 C154 C153 112.6(19) . . ?
C156 C154 C155 109.4(17) . . ?
C156 C154 C157 124.9(18) . . ?
C154 C155 H15I 109.5 . . ?
C154 C155 H15J 109.5 . . ?
C154 C155 H15K 109.5 . . ?
H15I C155 H15J 109.5 . . ?
H15I C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
C154 C156 H15L 109.5 . . ?
C154 C156 H15M 109.5 . . ?
C154 C156 H15N 109.5 . . ?
H15L C156 H15M 109.5 . . ?
H15L C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
N14 C157 C154 120.8(16) . . ?
N14 C157 H15O 107.1 . . ?
N14 C157 H15P 107.1 . . ?
C154 C157 H15O 107.1 . . ?
C154 C157 H15P 107.1 . . ?
H15O C157 H15P 106.8 . . ?
N14 C158 H15Q 109.5 . . ?
N14 C158 H15R 109.5 . . ?
N14 C158 H15S 109.5 . . ?
H15Q C158 H15R 109.5 . . ?
H15Q C158 H15S 109.5 . . ?
H15R C158 H15S 109.5 . . ?
N14 C159 H15T 109.5 . . ?
N14 C159 H15U 109.5 . . ?
N14 C159 H15V 109.5 . . ?
H15T C159 H15U 109.5 . . ?
H15T C159 H15V 109.5 . . ?
H15U C159 H15V 109.5 . . ?
O62 C161 O63 127.4(11) . . ?
O62 C161 C162 117.7(12) . . ?
O63 C161 C162 114.4(12) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
O64 C163 O65 122.5(11) . . ?
O64 C163 C164 120.6(10) . . ?
O65 C163 C164 116.9(11) . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
O67 C165 C166 117.5(12) . . ?
O69 C165 O67 124.4(11) . . ?
O69 C165 C166 117.7(11) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16K 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
O68 C167 C168 120.5(10) . . ?
O70 C167 O68 123.5(11) . . ?
O70 C167 C168 115.3(11) . . ?
C167 C168 H16M 109.5 . . ?
C167 C168 H16N 109.5 . . ?
C167 C168 H16O 109.5 . . ?
H16M C168 H16N 109.5 . . ?
H16M C168 H16O 109.5 . . ?
H16N C168 H16O 109.5 . . ?
C169 C174 C173 120.0 . . ?
C169 C174 C175 125.1(10) . . ?
C173 C174 C175 114.9(10) . . ?
O71 C169 C174 121.8(9) . . ?
O71 C169 C170 118.0(9) . . ?
C174 C169 C170 120.0 . . ?
C169 C170 H170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C171 H171 120.0 . . ?
C170 C171 C172 120.0 . . ?
C172 C171 H171 120.0 . . ?
C171 C172 O88 121.4(14) . . ?
C173 C172 O88 117.6(13) . . ?
C173 C172 C171 120.0 . . ?
C174 C173 H173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
N15 C175 C174 121.5(12) . . ?
N15 C175 C176 117.7(16) . . ?
C174 C175 C176 120.4(18) . . ?
N15 C177 H17A 109.4 . . ?
N15 C177 H17B 109.4 . . ?
N15 C177 C178 111.3(13) . . ?
H17A C177 H17B 108.0 . . ?
C178 C177 H17A 109.4 . . ?
C178 C177 H17B 109.4 . . ?
C177 C178 C4A 120.6(16) . . ?
C179 C178 C4A 87.9(12) . . ?
C179 C178 C177 111.4(15) . . ?
C179 C178 C180 106.0(14) . . ?
C179 C178 C181 134.6(16) . . ?
C180 C178 C4A 123.7(19) . . ?
C180 C178 C177 104.6(13) . . ?
C180 C178 C181 90.4(11) . . ?
C181 C178 C177 104.5(14) . . ?
C178 C179 H17C 109.5 . . ?
C178 C179 H17D 109.5 . . ?
C178 C179 H17E 109.5 . . ?
H17C C179 H17D 109.5 . . ?
H17C C179 H17E 109.5 . . ?
H17D C179 H17E 109.5 . . ?
C178 C180 H18D 109.5 . . ?
C178 C180 H18E 109.5 . . ?
C178 C180 H18F 109.5 . . ?
H18D C180 H18E 109.5 . . ?
H18D C180 H18F 109.5 . . ?
H18E C180 H18F 109.5 . . ?
N16 C181 C178 112.4(13) . . ?
N16 C181 H18G 109.1 . . ?
N16 C181 H18H 109.1 . . ?
C178 C181 H18G 109.1 . . ?
C178 C181 H18H 109.1 . . ?
H18G C181 H18H 107.9 . . ?
O72 C185 C186 115.7(13) . . ?
O73 C185 O72 126.7(12) . . ?
O73 C185 C186 117.6(13) . . ?
C185 C186 H18I 109.5 . . ?
C185 C186 H18J 109.5 . . ?
C185 C186 H18K 109.5 . . ?
H18I C186 H18J 109.5 . . ?
H18I C186 H18K 109.5 . . ?
H18J C186 H18K 109.5 . . ?
O74 C187 C188 118.7(11) . . ?
O75 C187 O74 122.4(10) . . ?
O75 C187 C188 118.9(11) . . ?
C187 C188 H18L 109.5 . . ?
C187 C188 H18M 109.5 . . ?
C187 C188 H18N 109.5 . . ?
H18L C188 H18M 109.5 . . ?
H18L C188 H18N 109.5 . . ?
H18M C188 H18N 109.5 . . ?
O77 C189 C190 113.8(11) . . ?
O79 C189 O77 125.7(11) . . ?
O79 C189 C190 120.5(10) . . ?
C189 C190 H19A 109.5 . . ?
C189 C190 H19B 109.5 . . ?
C189 C190 H19C 109.5 . . ?
H19A C190 H19B 109.5 . . ?
H19A C190 H19C 109.5 . . ?
H19B C190 H19C 109.5 . . ?
O78 C191 O80 124.1(11) . . ?
O78 C191 C192 121.1(11) . . ?
O80 C191 C192 114.7(11) . . ?
C191 C192 H19D 109.5 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19D C192 H19E 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -146.9(9) . . . . ?
Ni1 O1 C1 C6 40.2(15) . . . . ?
Ni1 O2 C17 O3 -5.4(17) . . . . ?
Ni1 O2 C17 C18 176.5(9) . . . . ?
Ni1 O79 C189 O77 15(2) . . . . ?
Ni1 O79 C189 C190 -166.8(11) . . . . ?
Ni1 N1 C7 C6 3.3(18) . . . . ?
Ni1 N1 C7 C8 -172.8(9) . . . . ?
Ni1 N1 C9 C10 -62.6(14) . . . . ?
Ni1 N2 C13 C10 43.8(16) . . . . ?
Ni2 O1 C1 C2 -10.7(18) . . . . ?
Ni2 O1 C1 C6 176.5(8) . . . . ?
Ni2 O3 C17 O2 3.0(18) . . . . ?
Ni2 O3 C17 C18 -178.8(8) . . . . ?
Ni2 O4 C19 O5 29.5(14) . . . . ?
Ni2 O4 C19 C20 -152.8(7) . . . . ?
Ni2 O7 C21 O9 -156.3(9) . . . . ?
Ni2 O7 C21 C22 21.4(16) . . . . ?
Ni2 O8 C23 O10 16.2(16) . . . . ?
Ni2 O8 C23 C24 -163.6(9) . . . . ?
Ni3 O5 C19 O4 -15.5(17) . . . . ?
Ni3 O5 C19 C20 167.1(8) . . . . ?
Ni3 O7 C21 O9 35.5(16) . . . . ?
Ni3 O7 C21 C22 -146.9(9) . . . . ?
Ni3 O8 C23 O10 -104.4(12) . . . . ?
Ni3 O8 C23 C24 75.8(13) . . . . ?
Ni3 O14 C43 O15 102.6(13) . . . . ?
Ni3 O14 C43 C44 -84.4(12) . . . . ?
Ni3 O20 C47 O18 -0.8(18) . . . . ?
Ni3 O20 C47 C48 174.4(9) . . . . ?
Ni4 O9 C21 O7 -30(2) . . . . ?
Ni4 O9 C21 C22 152.6(11) . . . . ?
Ni4 O11 C25 C26 139.2(7) . . . . ?
Ni4 O11 C25 C30 -31.9(12) . . . . ?
Ni4 O12 C41 O13 -13(2) . . . . ?
Ni4 O12 C41 C42 167.9(10) . . . . ?
Ni4 N3 C31 C30 -8(2) . . . . ?
Ni4 N3 C31 C32 -175.9(13) . . . . ?
Ni4 N3 C33 C34 67(2) . . . . ?
Ni4 N4 C37 C34 -49(3) . . . . ?
Ni5 O11 C25 C26 9.2(15) . . . . ?
Ni5 O11 C25 C30 -161.9(7) . . . . ?
Ni5 O13 C41 O12 18(2) . . . . ?
Ni5 O13 C41 C42 -163.4(10) . . . . ?
Ni5 O14 C43 O15 -22.6(17) . . . . ?
Ni5 O14 C43 C44 150.4(8) . . . . ?
Ni5 O17 C45 O19 164.2(9) . . . . ?
Ni5 O17 C45 C46 -15.7(17) . . . . ?
Ni5 O18 C47 O20 -20.7(17) . . . . ?
Ni5 O18 C47 C48 164.4(9) . . . . ?
Ni6 O15 C43 O14 4.9(18) . . . . ?
Ni6 O15 C43 C44 -167.8(9) . . . . ?
Ni6 O17 C45 O19 -29.4(18) . . . . ?
Ni6 O17 C45 C46 150.7(9) . . . . ?
Ni6 O18 C47 O20 106.5(12) . . . . ?
Ni6 O18 C47 C48 -68.5(14) . . . . ?
Ni6 O24 C67 O25 -102.5(13) . . . . ?
Ni6 O24 C67 C68 77.9(13) . . . . ?
Ni6 O30 C71 O28 0(2) . . . . ?
Ni6 O30 C71 C72 175.3(8) . . . . ?
Ni7 O19 C45 O17 14(3) . . . . ?
Ni7 O19 C45 C46 -165.7(12) . . . . ?
Ni7 O21 C49 C50 -142.0(11) . . . . ?
Ni7 O21 C49 C54 34.8(18) . . . . ?
Ni7 O22 C65 O23 -10(2) . . . . ?
Ni7 O22 C65 C66 176.7(12) . . . . ?
Ni7 N5 C55 C54 -14.4(19) . . . . ?
Ni7 N5 C55 C56 -179.9(10) . . . . ?
Ni7 N5 C57 C58 -68.2(15) . . . . ?
Ni7 N6 C61 C58 42(2) . . . . ?
Ni8 O21 C49 C50 -14(2) . . . . ?
Ni8 O21 C49 C54 162.6(10) . . . . ?
Ni8 O23 C65 O22 7(2) . . . . ?
Ni8 O23 C65 C66 -179.4(11) . . . . ?
Ni8 O24 C67 O25 26.0(16) . . . . ?
Ni8 O24 C67 C68 -153.7(9) . . . . ?
Ni8 O27 C69 O29 -157.2(11) . . . . ?
Ni8 O27 C69 C70 24(2) . . . . ?
Ni8 O28 C71 O30 20.7(19) . . . . ?
Ni8 O28 C71 C72 -154.5(9) . . . . ?
Ni9 O25 C67 O24 -6.7(17) . . . . ?
Ni9 O25 C67 C68 172.9(8) . . . . ?
Ni9 O27 C69 O29 33(2) . . . . ?
Ni9 O27 C69 C70 -145.6(11) . . . . ?
Ni9 O28 C71 O30 -104.0(13) . . . . ?
Ni9 O28 C71 C72 80.8(14) . . . . ?
Ni9 O34 C91 O35 105.5(12) . . . . ?
Ni9 O34 C91 C92 -73.9(14) . . . . ?
Ni9 O40 C95 O38 3.6(17) . . . . ?
Ni9 O40 C95 C96 177.4(8) . . . . ?
Ni10 O29 C69 O27 -24(3) . . . . ?
Ni10 O29 C69 C70 154.9(14) . . . . ?
Ni10 O31 C73 C74 136.5(7) . . . . ?
Ni10 O31 C73 C78 -30.0(12) . . . . ?
Ni10 O32 C89 O33 18(3) . . . . ?
Ni10 O32 C89 C90 -176.9(10) . . . . ?
Ni10 N7 C79 C78 -6(3) . . . . ?
Ni10 N7 C79 C80 173.0(14) . . . . ?
Ni10 N7 C81 C82 70(2) . . . . ?
Ni10 N8 C85 C82 -51(2) . . . . ?
Ni11 O31 C73 C74 2.9(15) . . . . ?
Ni11 O31 C73 C78 -163.6(7) . . . . ?
Ni11 O33 C89 O32 -17(2) . . . . ?
Ni11 O33 C89 C90 177.1(10) . . . . ?
Ni11 O34 C91 O35 -24.4(18) . . . . ?
Ni11 O34 C91 C92 156.1(8) . . . . ?
Ni11 O37 C93 O39 166.9(8) . . . . ?
Ni11 O37 C93 C94 -15.1(16) . . . . ?
Ni11 O38 C95 O40 -21.3(16) . . . . ?
Ni11 O38 C95 C96 165.3(9) . . . . ?
Ni12 O35 C91 O34 2.4(18) . . . . ?
Ni12 O35 C91 C92 -178.1(7) . . . . ?
Ni12 O37 C93 O39 -23.6(18) . . . . ?
Ni12 O37 C93 C94 154.4(9) . . . . ?
Ni12 O38 C95 O40 106.6(11) . . . . ?
Ni12 O38 C95 C96 -66.8(14) . . . . ?
Ni12 O44 C115 O45 -101.8(13) . . . . ?
Ni12 O44 C115 C116 78.8(12) . . . . ?
Ni12 O50 C119 O48 -2.5(18) . . . . ?
Ni12 O50 C119 C120 -177.3(8) . . . . ?
Ni13 O39 C93 O37 11(2) . . . . ?
Ni13 O39 C93 C94 -167.3(10) . . . . ?
Ni13 O41 C97 C98 -136.7(11) . . . . ?
Ni13 O41 C97 C102 45.0(15) . . . . ?
Ni13 O42 C113 O43 -3.4(16) . . . . ?
Ni13 O42 C113 C114 178.9(7) . . . . ?
Ni13 N9 C103 C102 0.0(18) . . . . ?
Ni13 N9 C103 C104 -173.6(11) . . . . ?
Ni13 N9 C105 C106 -64.8(13) . . . . ?
Ni13 N10 C109 C106 52.3(15) . . . . ?
Ni14 O41 C97 C98 -17.9(19) . . . . ?
Ni14 O41 C97 C102 163.8(9) . . . . ?
Ni14 O43 C113 O42 0.9(16) . . . . ?
Ni14 O43 C113 C114 178.7(7) . . . . ?
Ni14 O44 C115 O45 23.9(17) . . . . ?
Ni14 O44 C115 C116 -155.5(7) . . . . ?
Ni14 O47 C117 O49 -161.6(8) . . . . ?
Ni14 O47 C117 C118 21.4(16) . . . . ?
Ni14 O48 C119 O50 22.5(16) . . . . ?
Ni14 O48 C119 C120 -162.9(9) . . . . ?
Ni15 O45 C115 O44 -9.7(17) . . . . ?
Ni15 O45 C115 C116 169.6(7) . . . . ?
Ni15 O47 C117 O49 28.9(16) . . . . ?
Ni15 O47 C117 C118 -148.1(10) . . . . ?
Ni15 O48 C119 O50 -105.8(12) . . . . ?
Ni15 O48 C119 C120 68.7(14) . . . . ?
Ni15 O54 C139 O55 103.3(11) . . . . ?
Ni15 O54 C139 C140 -75.9(12) . . . . ?
Ni15 O60 C143 O58 -0.3(18) . . . . ?
Ni15 O60 C143 C144 -172.7(8) . . . . ?
Ni16 O49 C117 O47 -16(2) . . . . ?
Ni16 O49 C117 C118 161.1(10) . . . . ?
Ni16 O51 C121 C126 -37.9(10) . . . . ?
Ni16 O51 C121 C122 135.2(6) . . . . ?
Ni16 O52 C137 O53 11.3(18) . . . . ?
Ni16 O52 C137 C138 -174.7(10) . . . . ?
Ni16 N11 C127 C126 -7(2) . . . . ?
Ni16 N11 C127 C128 178.7(12) . . . . ?
Ni16 N11 C129 C130 69.9(11) . . . . ?
Ni16 N12 C1A C130 -43(4) . . . . ?
Ni16 N12 C133 C130 70.2(16) . . . . ?
Ni17 O51 C121 C126 -164.5(7) . . . . ?
Ni17 O51 C121 C122 8.5(13) . . . . ?
Ni17 O53 C137 O52 -9.8(18) . . . . ?
Ni17 O53 C137 C138 176.3(10) . . . . ?
Ni17 O54 C139 O55 -26.2(15) . . . . ?
Ni17 O54 C139 C140 154.6(8) . . . . ?
Ni17 O57 C141 O59 165.8(9) . . . . ?
Ni17 O57 C141 C142 -21.1(18) . . . . ?
Ni17 O58 C143 O60 -17.6(16) . . . . ?
Ni17 O58 C143 C144 155.0(8) . . . . ?
Ni18 O55 C139 O54 7.2(16) . . . . ?
Ni18 O55 C139 C140 -173.6(8) . . . . ?
Ni18 O57 C141 O59 -20.4(19) . . . . ?
Ni18 O57 C141 C142 152.7(10) . . . . ?
Ni18 O58 C143 O60 105.9(11) . . . . ?
Ni18 O58 C143 C144 -81.6(11) . . . . ?
Ni18 O64 C163 O65 -104.9(10) . . . . ?
Ni18 O64 C163 C164 75.0(12) . . . . ?
Ni18 O70 C167 O68 6.4(17) . . . . ?
Ni18 O70 C167 C168 176.4(8) . . . . ?
Ni19 O59 C141 O57 1(2) . . . . ?
Ni19 O59 C141 C142 -171.8(10) . . . . ?
Ni19 O61 C145 C146 -145.0(11) . . . . ?
Ni19 O61 C145 C150 36.2(16) . . . . ?
Ni19 O62 C161 O63 -2.9(19) . . . . ?
Ni19 O62 C161 C162 -173.8(9) . . . . ?
Ni19 N13 C151 C150 -6.2(18) . . . . ?
Ni19 N13 C151 C152 176.8(9) . . . . ?
Ni19 N13 C153 C154 -70.8(14) . . . . ?
Ni19 N14 C157 C154 51(2) . . . . ?
Ni20 O61 C145 C146 -13.1(19) . . . . ?
Ni20 O61 C145 C150 168.1(9) . . . . ?
Ni20 O63 C161 O62 1.2(19) . . . . ?
Ni20 O63 C161 C162 172.4(9) . . . . ?
Ni20 O64 C163 O65 26.6(15) . . . . ?
Ni20 O64 C163 C164 -153.6(8) . . . . ?
Ni20 O67 C165 O69 -161.3(8) . . . . ?
Ni20 O67 C165 C166 10.3(17) . . . . ?
Ni20 O68 C167 O70 12.4(16) . . . . ?
Ni20 O68 C167 C168 -157.1(8) . . . . ?
Ni21 O65 C163 O64 -5.8(15) . . . . ?
Ni21 O65 C163 C164 174.4(8) . . . . ?
Ni21 O67 C165 O69 31.1(17) . . . . ?
Ni21 O67 C165 C166 -157.3(9) . . . . ?
Ni21 O68 C167 O70 -111.4(10) . . . . ?
Ni21 O68 C167 C168 79.1(12) . . . . ?
Ni21 O74 C187 O75 107.0(10) . . . . ?
Ni21 O74 C187 C188 -74.1(12) . . . . ?
Ni21 O80 C191 O78 -1.8(17) . . . . ?
Ni21 O80 C191 C192 178.9(8) . . . . ?
Ni22 O69 C165 O67 -19(2) . . . . ?
Ni22 O69 C165 C166 169.2(10) . . . . ?
Ni22 O71 C169 C174 -36.6(12) . . . . ?
Ni22 O71 C169 C170 138.2(7) . . . . ?
Ni22 O72 C185 O73 4(2) . . . . ?
Ni22 O72 C185 C186 -177.4(10) . . . . ?
Ni22 N15 C175 C174 5(3) . . . . ?
Ni22 N15 C175 C176 -168(2) . . . . ?
Ni22 N15 C177 C178 69.0(14) . . . . ?
Ni22 N16 C4A C178 65(3) . . . . ?
Ni22 N16 C181 C178 -49.2(19) . . . . ?
Ni23 O71 C169 C174 -167.4(7) . . . . ?
Ni23 O71 C169 C170 7.3(15) . . . . ?
Ni23 O73 C185 O72 -8(2) . . . . ?
Ni23 O73 C185 C186 174.2(10) . . . . ?
Ni23 O74 C187 O75 -24.5(14) . . . . ?
Ni23 O74 C187 C188 154.4(8) . . . . ?
Ni23 O77 C189 O79 164.2(9) . . . . ?
Ni23 O77 C189 C190 -14.2(17) . . . . ?
Ni23 O78 C191 O80 -18.2(16) . . . . ?
Ni23 O78 C191 C192 160.9(9) . . . . ?
Ni24 O4 C19 O5 -97.7(12) . . . . ?
Ni24 O4 C19 C20 80.0(11) . . . . ?
Ni24 O10 C23 O8 -1.5(18) . . . . ?
Ni24 O10 C23 C24 178.4(8) . . . . ?
Ni24 O75 C187 O74 2.3(15) . . . . ?
Ni24 O75 C187 C188 -176.6(8) . . . . ?
Ni24 O77 C189 O79 -30.2(16) . . . . ?
Ni24 O77 C189 C190 151.5(9) . . . . ?
Ni24 O78 C191 O80 110.4(12) . . . . ?
Ni24 O78 C191 C192 -70.4(13) . . . . ?
O1 C1 C2 C3 -179.8(12) . . . . ?
O1 C1 C6 C5 178.6(11) . . . . ?
O1 C1 C6 C7 1(2) . . . . ?
O11 C25 C30 C29 170.9(12) . . . . ?
O11 C25 C30 C31 -19.0(15) . . . . ?
O21 C49 C50 C51 176.6(14) . . . . ?
O21 C49 C54 C53 -176.9(13) . . . . ?
O21 C49 C54 C55 10(2) . . . . ?
O31 C73 C78 C77 166.5(12) . . . . ?
O31 C73 C78 C79 -23.1(16) . . . . ?
O41 C97 C98 C99 166.4(12) . . . . ?
O41 C97 C102 C101 -167.8(12) . . . . ?
O41 C97 C102 C103 6(2) . . . . ?
O51 C121 C122 C123 -173.2(11) . . . . ?
O61 C145 C146 C147 -178.8(14) . . . . ?
O61 C145 C150 C149 -174.6(12) . . . . ?
O61 C145 C150 C151 7(2) . . . . ?
O71 C169 C170 C171 -174.8(13) . . . . ?
O81 C4 C5 C6 -179.1(13) . . . . ?
O83 C52 C53 C54 179.1(16) . . . . ?
O84 C76 C75 C74 -175.3(15) . . . . ?
O85 C100 C101 C102 179.2(12) . . . . ?
O86 C124 C125 C126 -179.2(15) . . . . ?
O87 C148 C149 C150 -174.2(17) . . . . ?
O88 C172 C173 C174 -168.9(19) . . . . ?
N1 C9 C10 C11 -176.3(11) . . . . ?
N1 C9 C10 C12 -52.6(18) . . . . ?
N1 C9 C10 C13 78.0(16) . . . . ?
N3 C33 C34 C35 174(2) . . . . ?
N3 C33 C34 C37 -76(3) . . . . ?
N5 C57 C58 C59 -166.3(14) . . . . ?
N5 C57 C58 C60 -52.5(17) . . . . ?
N5 C57 C58 C61 78.8(17) . . . . ?
N7 C81 C82 C85 -80(3) . . . . ?
N9 C105 C106 C107 -174.1(12) . . . . ?
N9 C105 C106 C108 -59.5(13) . . . . ?
N9 C105 C106 C109 70.3(14) . . . . ?
N11 C129 C130 C1A -81.9(14) . . . . ?
N11 C129 C130 C131 67.7(13) . . . . ?
N11 C129 C130 C132 -178.3(10) . . . . ?
N11 C129 C130 C133 -35.2(16) . . . . ?
N12 C1A C130 C129 68(3) . . . . ?
N12 C1A C130 C131 -59(5) . . . . ?
N12 C1A C130 C132 -178(3) . . . . ?
N13 C153 C154 C155 -168.8(13) . . . . ?
N13 C153 C154 C156 -50.1(19) . . . . ?
N13 C153 C154 C157 85.0(17) . . . . ?
N15 C177 C178 C4A -35(2) . . . . ?
N15 C177 C178 C179 65.8(18) . . . . ?
N15 C177 C178 C180 179.9(13) . . . . ?
N15 C177 C178 C181 -85.8(15) . . . . ?
N16 C4A C178 C177 -37(3) . . . . ?
N16 C4A C178 C179 -151(3) . . . . ?
N16 C4A C178 C180 101(3) . . . . ?
C1 C2 C3 C4 4(2) . . . . ?
C1 C6 C7 N1 -25(2) . . . . ?
C1 C6 C7 C8 151.1(12) . . . . ?
C2 C1 C6 C5 5.6(17) . . . . ?
C2 C1 C6 C7 -172.0(12) . . . . ?
C2 C3 C4 O81 178.8(12) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2A N12 C1A C130 86(4) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3A N12 C1A C130 -157(3) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C7 175.2(14) . . . . ?
C5 C6 C7 N1 157.2(12) . . . . ?
C5 C6 C7 C8 -26.4(17) . . . . ?
C5A N16 C4A C178 -63(3) . . . . ?
C6 C1 C2 C3 -6.5(19) . . . . ?
C6A N16 C4A C178 -169(3) . . . . ?
C7 N1 C9 C10 124.9(14) . . . . ?
C9 N1 C7 C6 175.1(12) . . . . ?
C9 N1 C7 C8 -1.1(18) . . . . ?
C9 C10 C13 N2 -71.1(18) . . . . ?
C11 C10 C13 N2 175.8(14) . . . . ?
C12 C10 C13 N2 60(2) . . . . ?
C14 N2 C13 C10 162.7(14) . . . . ?
C15 N2 C13 C10 -87.3(18) . . . . ?
C16 O81 C4 C3 -174.6(15) . . . . ?
C16 O81 C4 C5 4(2) . . . . ?
C27 C26 C25 O11 -171.2(12) . . . . ?
C27 C26 C25 C30 0.0 . . . . ?
C26 C27 C28 O82 173.6(18) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 170.1(15) . . . . ?
C25 C30 C29 C28 0.0 . . . . ?
C25 C30 C31 N3 42(2) . . . . ?
C25 C30 C31 C32 -151.2(16) . . . . ?
C30 C29 C28 O82 -174.2(17) . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C29 C30 C31 N3 -148.1(13) . . . . ?
C29 C30 C31 C32 19(2) . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C31 N3 C33 C34 -127(2) . . . . ?
C31 C30 C29 C28 -170.6(14) . . . . ?
C33 N3 C31 C30 -173.3(18) . . . . ?
C33 N3 C31 C32 18(3) . . . . ?
C33 C34 C37 N4 68(3) . . . . ?
C35 C34 C37 N4 -177(3) . . . . ?
C38 N4 C37 C34 92(3) . . . . ?
C39 N4 C37 C34 -164(3) . . . . ?
C40 O82 C28 C27 -43(4) . . . . ?
C40 O82 C28 C29 131(3) . . . . ?
C49 C50 C51 C52 -2(3) . . . . ?
C49 C54 C55 N5 -21(2) . . . . ?
C49 C54 C55 C56 144.3(15) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C50 C49 C54 C55 -173.6(14) . . . . ?
C50 C51 C52 O83 -179.4(17) . . . . ?
C50 C51 C52 C53 4(3) . . . . ?
C51 C52 C53 C54 -5(3) . . . . ?
C52 C53 C54 C49 3(2) . . . . ?
C52 C53 C54 C55 176.5(17) . . . . ?
C53 C54 C55 N5 166.1(13) . . . . ?
C53 C54 C55 C56 -29(2) . . . . ?
C54 C49 C50 C51 0(2) . . . . ?
C55 N5 C57 C58 109.2(16) . . . . ?
C57 N5 C55 C54 168.4(14) . . . . ?
C57 N5 C55 C56 3(2) . . . . ?
C57 C58 C61 N6 -66(2) . . . . ?
C59 C58 C61 N6 178.7(17) . . . . ?
C60 C58 C61 N6 64(2) . . . . ?
C62 N6 C61 C58 166.1(17) . . . . ?
C63 N6 C61 C58 -88.2(19) . . . . ?
C64 O83 C52 C51 -150(2) . . . . ?
C64 O83 C52 C53 26(3) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C74 C73 C78 C79 170.4(17) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C78 C77 C76 0.0 . . . . ?
C73 C78 C79 N7 44(3) . . . . ?
C73 C78 C79 C80 -135.0(18) . . . . ?
C78 C77 C76 O84 174.8(17) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C78 C79 N7 -145.3(16) . . . . ?
C77 C78 C79 C80 36(3) . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C75 C74 C73 O31 -166.4(12) . . . . ?
C75 C74 C73 C78 0.0 . . . . ?
C79 N7 C81 C82 -122(2) . . . . ?
C79 C78 C77 C76 -170.8(16) . . . . ?
C81 N7 C79 C78 -173.9(16) . . . . ?
C81 N7 C79 C80 5(3) . . . . ?
C81 C82 C85 N8 76(2) . . . . ?
C86 N8 C85 C82 88(2) . . . . ?
C87 N8 C85 C82 -171.1(15) . . . . ?
C97 C98 C99 C100 9(2) . . . . ?
C97 C102 C103 N9 -33(2) . . . . ?
C97 C102 C103 C104 141.6(13) . . . . ?
C98 C97 C102 C101 13.8(19) . . . . ?
C98 C97 C102 C103 -172.8(12) . . . . ?
C98 C99 C100 O85 179.5(13) . . . . ?
C98 C99 C100 C101 0(2) . . . . ?
C99 C100 C101 C102 -2(2) . . . . ?
C100 C101 C102 C97 -6(2) . . . . ?
C100 C101 C102 C103 -179.4(12) . . . . ?
C101 C102 C103 N9 140.6(14) . . . . ?
C101 C102 C103 C104 -44.7(16) . . . . ?
C102 C97 C98 C99 -15.2(19) . . . . ?
C103 N9 C105 C106 122.8(13) . . . . ?
C105 N9 C103 C102 172.1(12) . . . . ?
C105 N9 C103 C104 -1(2) . . . . ?
C105 C106 C109 N10 -67.8(16) . . . . ?
C107 C106 C109 N10 178.5(13) . . . . ?
C108 C106 C109 N10 54.7(19) . . . . ?
C110 N10 C109 C106 170.0(13) . . . . ?
C111 N10 C109 C106 -78.2(15) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C121 C126 C125 C124 0.0 . . . . ?
C121 C126 C127 N11 35.9(19) . . . . ?
C121 C126 C127 C128 -149.6(12) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 O86 179.1(17) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C125 C126 C121 O51 172.9(11) . . . . ?
C125 C126 C121 C122 0.0 . . . . ?
C125 C126 C127 N11 -146.2(12) . . . . ?
C125 C126 C127 C128 28.3(17) . . . . ?
C127 N11 C129 C130 -116.7(14) . . . . ?
C127 C126 C121 O51 -9.2(13) . . . . ?
C127 C126 C121 C122 177.8(12) . . . . ?
C127 C126 C125 C124 -177.9(12) . . . . ?
C129 N11 C127 C126 179.9(12) . . . . ?
C129 N11 C127 C128 6(2) . . . . ?
C129 C130 C133 N12 -43(2) . . . . ?
C131 C130 C133 N12 -149.0(15) . . . . ?
C132 C130 C133 N12 96.9(18) . . . . ?
C134 N12 C133 C130 -51(2) . . . . ?
C135 N12 C133 C130 -176.5(16) . . . . ?
C145 C146 C147 C148 -6(3) . . . . ?
C145 C150 C151 N13 -23(2) . . . . ?
C145 C150 C151 C152 153.9(14) . . . . ?
C146 C145 C150 C149 6.6(19) . . . . ?
C146 C145 C150 C151 -172.2(14) . . . . ?
C146 C147 C148 O87 -178(2) . . . . ?
C146 C147 C148 C149 4(3) . . . . ?
C147 C148 C149 C150 4(3) . . . . ?
C148 C149 C150 C145 -9(2) . . . . ?
C148 C149 C150 C151 169.4(17) . . . . ?
C149 C150 C151 N13 158.4(13) . . . . ?
C149 C150 C151 C152 -25(2) . . . . ?
C150 C145 C146 C147 0(2) . . . . ?
C151 N13 C153 C154 112.2(16) . . . . ?
C153 N13 C151 C150 170.6(14) . . . . ?
C153 N13 C151 C152 -6(2) . . . . ?
C153 C154 C157 N14 -76(2) . . . . ?
C155 C154 C157 N14 176.0(17) . . . . ?
C156 C154 C157 N14 51(3) . . . . ?
C158 N14 C157 C154 167.6(17) . . . . ?
C159 N14 C157 C154 -80(2) . . . . ?
C174 C169 C170 C171 0.0 . . . . ?
C169 C174 C173 C172 0.0 . . . . ?
C169 C174 C175 N15 22(3) . . . . ?
C169 C174 C175 C176 -165(2) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
C170 C171 C172 O88 168.5(19) . . . . ?
C170 C171 C172 C173 0.0 . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C173 C174 C169 O71 174.6(13) . . . . ?
C173 C174 C169 C170 0.0 . . . . ?
C173 C174 C175 N15 -157.1(16) . . . . ?
C173 C174 C175 C176 16(3) . . . . ?
C175 N15 C177 C178 -116.9(17) . . . . ?
C175 C174 C169 O71 -4.3(18) . . . . ?
C175 C174 C169 C170 -178.9(18) . . . . ?
C175 C174 C173 C172 179.0(16) . . . . ?
C177 N15 C175 C174 -168.2(16) . . . . ?
C177 N15 C175 C176 19(3) . . . . ?
C177 C178 C181 N16 73.1(19) . . . . ?
C179 C178 C181 N16 -68(3) . . . . ?
C180 C178 C181 N16 178.3(17) . . . . ?
C182 N16 C181 C178 85(2) . . . . ?
C183 N16 C181 C178 -163.3(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 2381 electrons were 
found in a volume of 13509Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
12[C6H14], 0.5[H2O] per Asymmetric Unit 
which account for 2420 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.066 0.188 0.164 13341 2369 '48 C6H14'
2 0.020 0.094 0.526 12 0 ' '
3 0.056 0.023 0.025 30 3 '0.5 H2O'
4 0.444 0.523 0.475 30 3 '0.5 H2O'
5 0.480 0.594 0.973 12 0 ' '
6 0.520 0.406 0.026 12 0 ' '
7 0.556 0.477 0.525 30 3 '0.5 H2O'
8 0.944 0.977 0.975 30 3 '0.5 H2O'
9 0.980 0.906 0.473 12 0 ' '

_platon_squeeze_void_probe_radius 1.20
_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_(l4ni3)8_sq
_database_code_depnum_ccdc_archive 'CCDC 2242516'
loop_
_audit_author_name
_audit_author_address
'Guan-Lin Liu'
;National Chung Hsing University
Taiwan
;
_audit_update_record             
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C176 H272 N16 Ni24 O88, [14.5 CH2Cl2 ]'
_chemical_formula_sum            'C234 H388 Cl116 N16 Ni24 O88'
_chemical_formula_weight         10354.82
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   24.8850(12)
_cell_length_b                   24.8850(12)
_cell_length_c                   73.876(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     45749(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.727
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0633 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             21008
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       87
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            318236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17396
_reflns_number_total             20267
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.815
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         20267
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0846
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0724P)²+1162.9983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H31A-H30B
 2.2 with sigma of 0.01
 H9B-H8A
 2.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 O6(H6), O16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C24(H24), C25(H25), C27(H27)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84128(3) 0.57499(3) 0.70046(2) 0.02099(19) Uani 1 1 d . . . . .
Ni2 Ni 0.75343(3) 0.63147(3) 0.68060(2) 0.01979(19) Uani 1 1 d . . . . .
Ni3 Ni 0.66116(3) 0.67809(3) 0.65735(2) 0.01979(19) Uani 1 1 d . . . . .
Ni4 Ni 0.69237(4) 0.80197(4) 0.63325(2) 0.0266(2) Uani 1 1 d . . . . .
Ni5 Ni 0.58886(3) 0.77501(3) 0.65186(2) 0.02134(19) Uani 1 1 d . . . . .
Ni6 Ni 0.73784(3) 0.51171(3) 0.67343(2) 0.01856(18) Uani 1 1 d . . . . .
O1 O 0.83537(19) 0.63432(19) 0.68151(7) 0.0269(11) Uani 1 1 d . . . . .
O2 O 0.8161(2) 0.6280(2) 0.72028(7) 0.0307(11) Uani 1 1 d . . . . .
O3 O 0.7516(2) 0.6699(2) 0.70453(7) 0.0308(11) Uani 1 1 d . . . . .
O4 O 0.75371(18) 0.58211(18) 0.65779(6) 0.0222(10) Uani 1 1 d . . . . .
O5 O 0.70013(19) 0.62797(19) 0.63939(7) 0.0260(10) Uani 1 1 d . . . . .
O6 O 0.76376(17) 0.55948(17) 0.69313(6) 0.0198(9) Uani 1 1 d . . . . .
H6 H 0.740121 0.556582 0.704030 0.024 Uiso 1 1 calc R U . . .
O7 O 0.73534(18) 0.70086(18) 0.66641(6) 0.0225(10) Uani 1 1 d . . . . .
O8 O 0.66890(17) 0.62474(18) 0.67939(6) 0.0212(10) Uani 1 1 d . . . . .
O9 O 0.7485(2) 0.7803(2) 0.65285(7) 0.0335(12) Uani 1 1 d . . . . .
O10 O 0.66132(18) 0.53519(18) 0.67919(6) 0.0233(10) Uani 1 1 d . . . . .
O11 O 0.64476(19) 0.83506(19) 0.65299(7) 0.0273(11) Uani 1 1 d . . . . .
O12 O 0.6363(2) 0.8254(2) 0.61365(8) 0.0371(13) Uani 1 1 d . . . . .
O13 O 0.56042(19) 0.8056(2) 0.62854(7) 0.0304(11) Uani 1 1 d . . . . .
O14 O 0.73512(17) 0.37854(17) 0.67382(6) 0.0205(9) Uani 1 1 d . . . . .
O15 O 0.72486(19) 0.45079(18) 0.69140(6) 0.0233(10) Uani 1 1 d . . . . .
O16 O 0.64901(17) 0.73431(18) 0.63837(6) 0.0227(10) Uani 1 1 d . . . . .
H16 H 0.635251 0.717964 0.626910 0.027 Uiso 1 1 calc R U . . .
O17 O 0.80745(17) 0.47512(18) 0.66655(6) 0.0228(10) Uani 1 1 d . . . . .
O18 O 0.53338(17) 0.71121(18) 0.65077(6) 0.0212(10) Uani 1 1 d . . . . .
O19 O 0.87045(19) 0.5208(2) 0.68119(7) 0.0270(11) Uani 1 1 d . . . . .
O20 O 0.59115(19) 0.64253(19) 0.64957(7) 0.0273(11) Uani 1 1 d . . . . .
O21 O 0.9777(2) 0.6357(3) 0.62425(9) 0.0509(16) Uani 1 1 d . . . . .
O22 O 0.7621(3) 0.9200(3) 0.70947(10) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.9199(2) 0.6003(2) 0.70309(8) 0.0243(12) Uani 1 1 d . . . . .
N2 N 0.8436(2) 0.5127(2) 0.72163(8) 0.0295(14) Uani 1 1 d . . . . .
N3 N 0.7289(3) 0.8772(3) 0.63201(10) 0.0377(16) Uani 1 1 d . . . . .
N4 N 0.7412(3) 0.7660(3) 0.61173(10) 0.0402(16) Uani 1 1 d . . . . .
C1 C 0.8732(3) 0.6359(3) 0.66843(10) 0.0248(15) Uani 1 1 d . . . . .
C2 C 0.8571(3) 0.6520(3) 0.65077(11) 0.0316(16) Uani 1 1 d . . . . .
H2 H 0.821030 0.662876 0.648642 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8931(3) 0.6517(3) 0.63689(11) 0.0345(17) Uani 1 1 d . . . . .
H3 H 0.881700 0.662505 0.625170 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9465(3) 0.6361(3) 0.63948(11) 0.0360(18) Uani 1 1 d . . . . .
C5 C 0.9620(3) 0.6226(3) 0.65665(11) 0.0354(18) Uani 1 1 d . . . . .
H5 H 0.998200 0.612064 0.658646 0.042 Uiso 1 1 calc R U . . .
C6 C 0.9263(3) 0.6236(3) 0.67161(10) 0.0290(16) Uani 1 1 d . . . . .
C7 C 0.9499(3) 0.6158(3) 0.68996(11) 0.0338(17) Uani 1 1 d . . . . .
C8 C 1.0074(5) 0.6274(5) 0.69278(17) 0.070(3) Uani 1 1 d . U . . .
H8A H 1.011262 0.660515 0.699831 0.104 Uiso 1 1 calc DR U . . .
H8B H 1.025166 0.631786 0.681024 0.104 Uiso 1 1 calc R U . . .
H8C H 1.024140 0.597525 0.699353 0.104 Uiso 1 1 calc R U . . .
C9 C 0.9403(3) 0.6000(3) 0.72188(11) 0.0342(17) Uani 1 1 d . . . . .
H9A H 0.920130 0.626775 0.729085 0.041 Uiso 1 1 calc R U . . .
H9B H 0.978600 0.610818 0.721849 0.041 Uiso 1 1 calc DR U . . .
C10 C 0.9352(3) 0.5458(4) 0.73074(12) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.959461 0.544545 0.741347 0.050 Uiso 1 1 calc R U . . .
H10B H 0.947334 0.517951 0.722086 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8789(3) 0.5323(4) 0.73687(11) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.862455 0.564625 0.742349 0.050 Uiso 1 1 calc R U . . .
H11B H 0.880829 0.504168 0.746337 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7875(3) 0.5062(4) 0.72962(12) 0.043(2) Uani 1 1 d . . . . .
H12A H 0.775208 0.540843 0.734410 0.064 Uiso 1 1 calc R U . . .
H12B H 0.788513 0.479709 0.739421 0.064 Uiso 1 1 calc R U . . .
H12C H 0.762690 0.494010 0.720175 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8600(4) 0.4606(3) 0.71489(13) 0.046(2) Uani 1 1 d . . . . .
H13A H 0.833870 0.447884 0.705939 0.068 Uiso 1 1 calc R U . . .
H13B H 0.861852 0.435027 0.724956 0.068 Uiso 1 1 calc R U . . .
H13C H 0.895469 0.463620 0.709199 0.068 Uiso 1 1 calc R U . . .
C14 C 1.0284(4) 0.6118(4) 0.62566(14) 0.052(2) Uani 1 1 d . . . . .
H14A H 1.050446 0.622330 0.615249 0.078 Uiso 1 1 calc R U . . .
H14B H 1.024446 0.572647 0.625854 0.078 Uiso 1 1 calc R U . . .
H14C H 1.045853 0.623753 0.636851 0.078 Uiso 1 1 calc R U . . .
C15 C 0.7788(3) 0.6616(3) 0.71849(9) 0.0250(15) Uani 1 1 d . . . . .
C16 C 0.7662(5) 0.6964(5) 0.73472(16) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.772263 0.734193 0.731624 0.108 Uiso 1 1 calc R U . . .
H16B H 0.789623 0.686249 0.744825 0.108 Uiso 1 1 calc R U . . .
H16C H 0.728581 0.691247 0.738219 0.108 Uiso 1 1 calc R U . . .
C17 C 0.7339(3) 0.5951(3) 0.64209(9) 0.0218(14) Uani 1 1 d . . . . .
C18 C 0.7593(3) 0.5653(3) 0.62629(10) 0.0329(17) Uani 1 1 d . . . . .
H18A H 0.798250 0.563075 0.628092 0.049 Uiso 1 1 calc R U . . .
H18B H 0.751710 0.584567 0.615012 0.049 Uiso 1 1 calc R U . . .
H18C H 0.744284 0.528908 0.625572 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7578(3) 0.7481(3) 0.66506(10) 0.0255(15) Uani 1 1 d . . . . .
C20 C 0.7981(4) 0.7621(3) 0.67916(12) 0.042(2) Uani 1 1 d . . . . .
H20A H 0.784007 0.752630 0.691127 0.063 Uiso 1 1 calc R U . . .
H20B H 0.805555 0.800736 0.678717 0.063 Uiso 1 1 calc R U . . .
H20C H 0.831397 0.742090 0.676920 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6423(3) 0.5805(3) 0.68113(8) 0.0196(13) Uani 1 1 d . . . . .
C22 C 0.5840(3) 0.5848(3) 0.68677(13) 0.0366(19) Uani 1 1 d . . . . .
H22A H 0.579703 0.570224 0.699000 0.055 Uiso 1 1 calc R U . . .
H22B H 0.561591 0.564476 0.678305 0.055 Uiso 1 1 calc R U . . .
H22C H 0.573100 0.622676 0.686665 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6715(3) 0.8581(3) 0.66661(11) 0.0278(16) Uani 1 1 d . . . . .
C24 C 0.6546(3) 0.8504(3) 0.68401(12) 0.0376(18) Uani 1 1 d . . . . .
H24 H 0.622247 0.831021 0.686052 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6830(4) 0.8701(3) 0.69888(11) 0.0368(18) Uani 1 1 d . . . . .
H25 H 0.670112 0.864262 0.710830 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7307(4) 0.8985(4) 0.69594(13) 0.047(2) Uani 1 1 d . . . . .
C27 C 0.7465(4) 0.9111(3) 0.67875(13) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.777194 0.933187 0.676866 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7168(3) 0.8910(3) 0.66355(12) 0.0343(18) Uani 1 1 d . . . . .
C29 C 0.7351(3) 0.9084(3) 0.64540(13) 0.0396(19) Uani 1 1 d . . . . .
C30 C 0.7570(4) 0.9646(4) 0.64368(16) 0.061(3) Uani 1 1 d . U . . .
H30A H 0.735662 0.984673 0.634805 0.092 Uiso 1 1 calc R U . . .
H30B H 0.794484 0.963079 0.639678 0.092 Uiso 1 1 calc DR U . . .
H30C H 0.755012 0.982689 0.655453 0.092 Uiso 1 1 calc R U . . .
C31 C 0.7418(4) 0.8964(4) 0.61364(13) 0.048(2) Uani 1 1 d . . . . .
H31A H 0.759509 0.931921 0.614455 0.058 Uiso 1 1 calc DR U . . .
H31B H 0.708175 0.900755 0.606662 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7789(4) 0.8572(4) 0.60371(15) 0.059(3) Uani 1 1 d . . . . .
H32A H 0.794994 0.875866 0.593187 0.071 Uiso 1 1 calc R U . . .
H32B H 0.808503 0.846722 0.611929 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7507(4) 0.8069(4) 0.59714(13) 0.052(2) Uani 1 1 d . . . . .
H33A H 0.715680 0.817157 0.591791 0.062 Uiso 1 1 calc R U . . .
H33B H 0.772582 0.790269 0.587453 0.062 Uiso 1 1 calc R U . . .
C34 C 0.7094(4) 0.7210(4) 0.60324(13) 0.056(3) Uani 1 1 d . . . . .
H34A H 0.701000 0.693918 0.612447 0.084 Uiso 1 1 calc R U . . .
H34B H 0.730534 0.704475 0.593536 0.084 Uiso 1 1 calc R U . . .
H34C H 0.675854 0.735351 0.598209 0.084 Uiso 1 1 calc R U . . .
C35 C 0.7894(4) 0.7401(5) 0.61795(16) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.812992 0.766705 0.623627 0.101 Uiso 1 1 calc R U . . .
H35B H 0.807907 0.723538 0.607661 0.101 Uiso 1 1 calc R U . . .
H35C H 0.780045 0.712293 0.626814 0.101 Uiso 1 1 calc R U . . .
C36 C 0.7496(7) 0.9100(7) 0.72744(19) 0.098(5) Uani 1 1 d . . . . .
H36A H 0.744199 0.871319 0.729199 0.147 Uiso 1 1 calc R U . . .
H36B H 0.716542 0.929215 0.730658 0.147 Uiso 1 1 calc R U . . .
H36C H 0.779064 0.922363 0.735173 0.147 Uiso 1 1 calc R U . . .
C37 C 0.5869(3) 0.8237(3) 0.61542(11) 0.0302(16) Uani 1 1 d . . . . .
C38 C 0.5540(4) 0.8436(4) 0.59973(14) 0.052(2) Uani 1 1 d . . . . .
H38A H 0.555275 0.817270 0.589892 0.078 Uiso 1 1 calc R U . . .
H38B H 0.568576 0.877970 0.595471 0.078 Uiso 1 1 calc R U . . .
H38C H 0.516657 0.848692 0.603603 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7271(2) 0.4025(3) 0.68934(9) 0.0200(13) Uani 1 1 d . . . . .
C40 C 0.7195(3) 0.3662(3) 0.70571(10) 0.0261(15) Uani 1 1 d . . . . .
H40A H 0.681071 0.361117 0.707976 0.039 Uiso 1 1 calc R U . . .
H40B H 0.736315 0.382765 0.716331 0.039 Uiso 1 1 calc R U . . .
H40C H 0.736358 0.331272 0.703354 0.039 Uiso 1 1 calc R U . . .
C41 C 0.8572(3) 0.4907(3) 0.66857(9) 0.0224(14) Uani 1 1 d . . . . .
C42 C 0.8978(3) 0.4696(3) 0.65623(12) 0.0363(18) Uani 1 1 d . . . . .
H42A H 0.930699 0.491091 0.657282 0.054 Uiso 1 1 calc R U . . .
H42B H 0.884390 0.471542 0.643771 0.054 Uiso 1 1 calc R U . . .
H42C H 0.905654 0.432172 0.659330 0.054 Uiso 1 1 calc R U . . .
C43 C 0.5450(3) 0.6619(3) 0.64779(9) 0.0226(14) Uani 1 1 d . . . . .
C44 C 0.5013(3) 0.6249(3) 0.64102(12) 0.0367(18) Uani 1 1 d . . . . .
H44A H 0.466715 0.636031 0.646136 0.055 Uiso 1 1 calc R U . . .
H44B H 0.509268 0.587989 0.644748 0.055 Uiso 1 1 calc R U . . .
H44C H 0.499611 0.626798 0.627784 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.9846(12) . ?
Ni1 O1 2.040(5) . ?
Ni1 O2 2.067(5) . ?
Ni1 O6 2.041(4) . ?
Ni1 O19 2.090(5) . ?
Ni1 N1 2.065(6) . ?
Ni1 N2 2.203(6) . ?
Ni2 Ni3 3.0929(12) . ?
Ni2 O1 2.042(5) . ?
Ni2 O3 2.011(5) . ?
Ni2 O4 2.085(5) . ?
Ni2 O6 2.033(4) . ?
Ni2 O7 2.070(5) . ?
Ni2 O8 2.112(4) . ?
Ni3 O5 2.063(5) . ?
Ni3 O7 2.044(5) . ?
Ni3 O8 2.109(5) . ?
Ni3 O14 2.114(4) 3_655 ?
Ni3 O16 2.004(5) . ?
Ni3 O20 2.037(5) . ?
Ni4 Ni5 2.9962(12) . ?
Ni4 O9 2.083(5) . ?
Ni4 O11 2.051(5) . ?
Ni4 O12 2.094(5) . ?
Ni4 O16 2.035(5) . ?
Ni4 N3 2.083(7) . ?
Ni4 N4 2.191(7) . ?
Ni5 O11 2.043(5) . ?
Ni5 O13 2.012(5) . ?
Ni5 O14 2.067(5) 3_655 ?
Ni5 O16 2.064(5) . ?
Ni5 O17 2.089(5) 3_655 ?
Ni5 O18 2.105(5) . ?
Ni6 O4 2.135(5) . ?
Ni6 O6 1.986(4) . ?
Ni6 O10 2.037(5) . ?
Ni6 O15 2.041(5) . ?
Ni6 O17 2.022(4) . ?
Ni6 O18 2.121(4) 4_565 ?
O1 C1 1.350(9) . ?
O2 C15 1.256(9) . ?
O3 C15 1.252(9) . ?
O4 C17 1.301(8) . ?
O5 C17 1.190(8) . ?
O7 C19 1.305(8) . ?
O8 C21 1.292(8) . ?
O9 C19 1.229(9) . ?
O10 C21 1.231(8) . ?
O11 C23 1.336(9) . ?
O12 C37 1.237(9) . ?
O13 C37 1.256(9) . ?
O14 C39 1.308(8) . ?
O15 C39 1.212(8) . ?
O17 C41 1.306(8) . ?
O18 C43 1.280(8) . ?
O19 C41 1.242(8) . ?
O20 C43 1.253(8) . ?
O21 C4 1.366(10) . ?
O21 C14 1.400(10) . ?
O22 C26 1.376(11) . ?
O22 C36 1.386(16) . ?
N1 C7 1.284(10) . ?
N1 C9 1.478(9) . ?
N2 C11 1.511(10) . ?
N2 C12 1.524(11) . ?
N2 C13 1.447(11) . ?
N3 C29 1.267(12) . ?
N3 C31 1.474(11) . ?
N4 C33 1.501(11) . ?
N4 C34 1.509(13) . ?
N4 C35 1.437(12) . ?
C1 C2 1.422(11) . ?
C1 C6 1.376(10) . ?
C2 C3 1.362(11) . ?
C3 C4 1.398(11) . ?
C4 C5 1.368(11) . ?
C5 C6 1.418(11) . ?
C6 C7 1.491(11) . ?
C7 C8 1.475(14) . ?
C9 C10 1.504(12) . ?
C10 C11 1.509(12) . ?
C15 C16 1.512(12) . ?
C17 C18 1.521(9) . ?
C19 C20 1.488(10) . ?
C21 C22 1.512(9) . ?
C23 C24 1.366(11) . ?
C23 C28 1.412(10) . ?
C24 C25 1.395(12) . ?
C25 C26 1.400(13) . ?
C26 C27 1.366(13) . ?
C27 C28 1.435(12) . ?
C28 C29 1.480(12) . ?
C29 C30 1.508(13) . ?
C31 C32 1.528(14) . ?
C32 C33 1.515(15) . ?
C37 C38 1.502(11) . ?
C39 C40 1.522(9) . ?
C41 C42 1.458(10) . ?
C43 C44 1.508(10) . ?

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 Ni1 Ni2 43.03(13) . . ?
O1 Ni1 O2 90.1(2) . . ?
O1 Ni1 O6 83.49(18) . . ?
O1 Ni1 O19 91.4(2) . . ?
O1 Ni1 N1 85.0(2) . . ?
O1 Ni1 N2 176.8(2) . . ?
O2 Ni1 Ni2 79.99(14) . . ?
O2 Ni1 O19 177.0(2) . . ?
O2 Ni1 N2 87.4(2) . . ?
O6 Ni1 Ni2 42.79(12) . . ?
O6 Ni1 O2 91.29(19) . . ?
O6 Ni1 O19 91.47(19) . . ?
O6 Ni1 N1 168.1(2) . . ?
O6 Ni1 N2 94.6(2) . . ?
O19 Ni1 Ni2 102.90(14) . . ?
O19 Ni1 N2 91.2(2) . . ?
N1 Ni1 Ni2 126.66(16) . . ?
N1 Ni1 O2 91.5(2) . . ?
N1 Ni1 O19 86.1(2) . . ?
N1 Ni1 N2 97.1(2) . . ?
N2 Ni1 Ni2 134.38(16) . . ?
Ni1 Ni2 Ni3 173.39(4) . . ?
O1 Ni2 Ni1 42.99(14) . . ?
O1 Ni2 Ni3 138.31(14) . . ?
O1 Ni2 O4 92.51(19) . . ?
O1 Ni2 O7 101.82(19) . . ?
O1 Ni2 O8 177.39(19) . . ?
O3 Ni2 Ni1 78.97(14) . . ?
O3 Ni2 Ni3 107.02(15) . . ?
O3 Ni2 O1 88.7(2) . . ?
O3 Ni2 O4 172.3(2) . . ?
O3 Ni2 O6 91.3(2) . . ?
O3 Ni2 O7 92.5(2) . . ?
O3 Ni2 O8 92.99(19) . . ?
O4 Ni2 Ni1 96.74(13) . . ?
O4 Ni2 Ni3 76.99(13) . . ?
O4 Ni2 O8 85.56(18) . . ?
O6 Ni2 Ni1 42.99(12) . . ?
O6 Ni2 Ni3 132.63(13) . . ?
O6 Ni2 O1 83.65(19) . . ?
O6 Ni2 O4 81.28(18) . . ?
O6 Ni2 O7 173.44(18) . . ?
O6 Ni2 O8 94.32(17) . . ?
O7 Ni2 Ni1 143.24(13) . . ?
O7 Ni2 Ni3 40.92(13) . . ?
O7 Ni2 O4 94.76(18) . . ?
O7 Ni2 O8 80.11(17) . . ?
O8 Ni2 Ni1 135.47(13) . . ?
O8 Ni2 Ni3 42.86(12) . . ?
O5 Ni3 Ni2 77.38(14) . . ?
O5 Ni3 O8 94.19(19) . . ?
O5 Ni3 O14 174.53(19) . 3_655 ?
O7 Ni3 Ni2 41.56(13) . . ?
O7 Ni3 O5 87.34(19) . . ?
O7 Ni3 O8 80.76(18) . . ?
O7 Ni3 O14 92.73(18) . 3_655 ?
O8 Ni3 Ni2 42.92(12) . . ?
O8 Ni3 O14 91.21(18) . 3_655 ?
O14 Ni3 Ni2 106.22(13) 3_655 . ?
O16 Ni3 Ni2 139.68(13) . . ?
O16 Ni3 O5 92.46(19) . . ?
O16 Ni3 O7 99.89(19) . . ?
O16 Ni3 O8 173.35(19) . . ?
O16 Ni3 O14 82.15(18) . 3_655 ?
O16 Ni3 O20 88.7(2) . . ?
O20 Ni3 Ni2 128.95(14) . . ?
O20 Ni3 O5 87.6(2) . . ?
O20 Ni3 O7 170.23(19) . . ?
O20 Ni3 O8 91.29(19) . . ?
O20 Ni3 O14 93.12(18) . 3_655 ?
O9 Ni4 Ni5 101.49(15) . . ?
O9 Ni4 O12 178.8(2) . . ?
O9 Ni4 N3 88.3(2) . . ?
O9 Ni4 N4 91.6(2) . . ?
O11 Ni4 Ni5 42.86(14) . . ?
O11 Ni4 O9 89.8(2) . . ?
O11 Ni4 O12 89.7(2) . . ?
O11 Ni4 N3 85.6(2) . . ?
O11 Ni4 N4 178.4(3) . . ?
O12 Ni4 Ni5 78.85(15) . . ?
O12 Ni4 N4 89.0(3) . . ?
O16 Ni4 Ni5 43.41(13) . . ?
O16 Ni4 O9 90.69(19) . . ?
O16 Ni4 O11 83.89(19) . . ?
O16 Ni4 O12 90.3(2) . . ?
O16 Ni4 N3 169.4(2) . . ?
O16 Ni4 N4 95.2(2) . . ?
N3 Ni4 Ni5 126.65(19) . . ?
N3 Ni4 O12 90.6(2) . . ?
N3 Ni4 N4 95.3(3) . . ?
N4 Ni4 Ni5 135.9(2) . . ?
O11 Ni5 Ni4 43.08(14) . . ?
O11 Ni5 O14 92.98(19) . 3_655 ?
O11 Ni5 O16 83.38(19) . . ?
O11 Ni5 O17 102.42(19) . 3_655 ?
O11 Ni5 O18 178.06(19) . . ?
O13 Ni5 Ni4 79.89(14) . . ?
O13 Ni5 O11 89.9(2) . . ?
O13 Ni5 O14 172.5(2) . 3_655 ?
O13 Ni5 O16 91.6(2) . . ?
O13 Ni5 O17 91.8(2) . 3_655 ?
O13 Ni5 O18 91.25(19) . . ?
O14 Ni5 Ni4 97.49(13) 3_655 . ?
O14 Ni5 O17 94.43(18) 3_655 3_655 ?
O14 Ni5 O18 85.72(18) 3_655 . ?
O16 Ni5 Ni4 42.66(13) . . ?
O16 Ni5 O14 81.87(18) . 3_655 ?
O16 Ni5 O17 173.33(18) . 3_655 ?
O16 Ni5 O18 95.00(18) . . ?
O17 Ni5 Ni4 143.81(13) 3_655 . ?
O17 Ni5 O18 79.14(17) 3_655 . ?
O18 Ni5 Ni4 135.65(13) . . ?
O6 Ni6 O4 81.10(18) . . ?
O6 Ni6 O10 88.80(19) . . ?
O6 Ni6 O15 91.11(19) . . ?
O6 Ni6 O17 100.10(19) . . ?
O6 Ni6 O18 174.82(18) . 4_565 ?
O10 Ni6 O4 92.90(18) . . ?
O10 Ni6 O15 85.95(19) . . ?
O10 Ni6 O18 91.40(18) . 4_565 ?
O15 Ni6 O4 172.15(19) . . ?
O15 Ni6 O18 94.07(18) . 4_565 ?
O17 Ni6 O4 94.30(18) . . ?
O17 Ni6 O10 169.32(19) . . ?
O17 Ni6 O15 87.97(19) . . ?
O17 Ni6 O18 80.27(18) . 4_565 ?
O18 Ni6 O4 93.72(18) 4_565 . ?
Ni1 O1 Ni2 94.0(2) . . ?
C1 O1 Ni1 117.5(4) . . ?
C1 O1 Ni2 132.4(4) . . ?
C15 O2 Ni1 125.0(4) . . ?
C15 O3 Ni2 129.3(5) . . ?
Ni2 O4 Ni6 92.61(18) . . ?
C17 O4 Ni2 125.0(4) . . ?
C17 O4 Ni6 128.0(4) . . ?
C17 O5 Ni3 129.8(5) . . ?
Ni2 O6 Ni1 94.23(18) . . ?
Ni6 O6 Ni1 127.9(2) . . ?
Ni6 O6 Ni2 98.8(2) . . ?
Ni3 O7 Ni2 97.52(19) . . ?
C19 O7 Ni2 134.2(4) . . ?
C19 O7 Ni3 127.7(4) . . ?
Ni3 O8 Ni2 94.22(18) . . ?
C21 O8 Ni2 125.1(4) . . ?
C21 O8 Ni3 124.5(4) . . ?
C19 O9 Ni4 143.6(5) . . ?
C21 O10 Ni6 130.3(4) . . ?
Ni5 O11 Ni4 94.1(2) . . ?
C23 O11 Ni4 114.8(4) . . ?
C23 O11 Ni5 133.1(4) . . ?
C37 O12 Ni4 125.5(5) . . ?
C37 O13 Ni5 127.8(5) . . ?
Ni5 O14 Ni3 93.11(19) 4_565 4_565 ?
C39 O14 Ni3 128.0(4) . 4_565 ?
C39 O14 Ni5 125.6(4) . 4_565 ?
C39 O15 Ni6 130.3(4) . . ?
Ni3 O16 Ni4 128.9(2) . . ?
Ni3 O16 Ni5 96.6(2) . . ?
Ni4 O16 Ni5 93.93(19) . . ?
Ni6 O17 Ni5 98.20(19) . 4_565 ?
C41 O17 Ni5 130.7(4) . 4_565 ?
C41 O17 Ni6 130.5(4) . . ?
Ni5 O18 Ni6 94.66(18) . 3_655 ?
C43 O18 Ni5 125.6(4) . . ?
C43 O18 Ni6 123.7(4) . 3_655 ?
C41 O19 Ni1 144.0(5) . . ?
C43 O20 Ni3 130.3(4) . . ?
C4 O21 C14 117.0(7) . . ?
C26 O22 C36 119.9(9) . . ?
C7 N1 Ni1 124.9(5) . . ?
C7 N1 C9 120.7(6) . . ?
C9 N1 Ni1 114.4(4) . . ?
C11 N2 Ni1 108.5(5) . . ?
C11 N2 C12 106.2(6) . . ?
C12 N2 Ni1 109.0(5) . . ?
C13 N2 Ni1 113.2(5) . . ?
C13 N2 C11 112.4(6) . . ?
C13 N2 C12 107.4(6) . . ?
C29 N3 Ni4 124.7(6) . . ?
C29 N3 C31 119.6(7) . . ?
C31 N3 Ni4 115.3(6) . . ?
C33 N4 Ni4 109.4(6) . . ?
C33 N4 C34 106.7(7) . . ?
C34 N4 Ni4 108.3(5) . . ?
C35 N4 Ni4 114.4(6) . . ?
C35 N4 C33 113.8(8) . . ?
C35 N4 C34 103.7(8) . . ?
O1 C1 C2 117.9(6) . . ?
O1 C1 C6 122.7(6) . . ?
C6 C1 C2 119.4(7) . . ?
C3 C2 C1 120.2(7) . . ?
C2 C3 C4 121.6(7) . . ?
O21 C4 C3 115.4(7) . . ?
O21 C4 C5 127.0(7) . . ?
C5 C4 C3 117.6(7) . . ?
C4 C5 C6 122.8(7) . . ?
C1 C6 C5 118.2(7) . . ?
C1 C6 C7 124.3(7) . . ?
C5 C6 C7 117.3(7) . . ?
N1 C7 C6 119.7(6) . . ?
N1 C7 C8 121.1(8) . . ?
C8 C7 C6 119.1(8) . . ?
N1 C9 C10 112.6(6) . . ?
C9 C10 C11 114.2(7) . . ?
C10 C11 N2 112.9(7) . . ?
O2 C15 C16 116.9(7) . . ?
O3 C15 O2 126.7(6) . . ?
O3 C15 C16 116.5(7) . . ?
O4 C17 C18 114.0(6) . . ?
O5 C17 O4 126.0(6) . . ?
O5 C17 C18 120.0(6) . . ?
O7 C19 C20 116.5(6) . . ?
O9 C19 O7 124.3(7) . . ?
O9 C19 C20 119.2(6) . . ?
O8 C21 C22 117.3(6) . . ?
O10 C21 O8 124.8(6) . . ?
O10 C21 C22 117.8(6) . . ?
O11 C23 C24 119.7(7) . . ?
O11 C23 C28 121.8(7) . . ?
C24 C23 C28 118.5(7) . . ?
C23 C24 C25 122.4(8) . . ?
C24 C25 C26 119.0(8) . . ?
O22 C26 C25 124.4(9) . . ?
C27 C26 O22 115.0(9) . . ?
C27 C26 C25 120.3(8) . . ?
C26 C27 C28 119.9(8) . . ?
C23 C28 C27 119.3(8) . . ?
C23 C28 C29 124.0(7) . . ?
C27 C28 C29 116.7(7) . . ?
N3 C29 C28 119.5(7) . . ?
N3 C29 C30 123.2(8) . . ?
C28 C29 C30 117.2(8) . . ?
N3 C31 C32 111.5(7) . . ?
C33 C32 C31 113.6(9) . . ?
N4 C33 C32 113.8(8) . . ?
O12 C37 O13 127.9(7) . . ?
O12 C37 C38 116.7(7) . . ?
O13 C37 C38 115.4(7) . . ?
O14 C39 C40 116.4(6) . . ?
O15 C39 O14 124.7(6) . . ?
O15 C39 C40 118.9(6) . . ?
O17 C41 C42 118.6(6) . . ?
O19 C41 O17 121.1(6) . . ?
O19 C41 C42 120.2(6) . . ?
O18 C43 C44 118.6(6) . . ?
O20 C43 O18 123.9(6) . . ?
O20 C43 C44 117.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 144.3(5) . . . . ?
Ni1 O1 C1 C6 -36.7(8) . . . . ?
Ni1 O2 C15 O3 -2.0(11) . . . . ?
Ni1 O2 C15 C16 179.4(7) . . . . ?
Ni1 O19 C41 O17 -18.2(12) . . . . ?
Ni1 O19 C41 C42 165.2(6) . . . . ?
Ni1 N1 C7 C6 8.4(10) . . . . ?
Ni1 N1 C7 C8 -173.0(7) . . . . ?
Ni1 N1 C9 C10 55.9(8) . . . . ?
Ni1 N2 C11 C10 -57.5(8) . . . . ?
Ni2 O1 C1 C2 18.8(9) . . . . ?
Ni2 O1 C1 C6 -162.3(5) . . . . ?
Ni2 O3 C15 O2 3.8(11) . . . . ?
Ni2 O3 C15 C16 -177.5(7) . . . . ?
Ni2 O4 C17 O5 -23.3(9) . . . . ?
Ni2 O4 C17 C18 154.6(5) . . . . ?
Ni2 O7 C19 O9 162.3(5) . . . . ?
Ni2 O7 C19 C20 -15.9(10) . . . . ?
Ni2 O8 C21 O10 -19.2(9) . . . . ?
Ni2 O8 C21 C22 157.9(5) . . . . ?
Ni3 O5 C17 O4 1.7(10) . . . . ?
Ni3 O5 C17 C18 -176.1(5) . . . . ?
Ni3 O7 C19 O9 -28.8(10) . . . . ?
Ni3 O7 C19 C20 153.0(6) . . . . ?
Ni3 O8 C21 O10 107.0(7) . . . . ?
Ni3 O8 C21 C22 -75.8(7) . . . . ?
Ni3 O14 C39 O15 -103.7(7) 4_565 . . . ?
Ni3 O14 C39 C40 75.5(7) 4_565 . . . ?
Ni3 O20 C43 O18 0.2(11) . . . . ?
Ni3 O20 C43 C44 177.7(5) . . . . ?
Ni4 O9 C19 O7 21.9(13) . . . . ?
Ni4 O9 C19 C20 -159.8(7) . . . . ?
Ni4 O11 C23 C24 -137.7(6) . . . . ?
Ni4 O11 C23 C28 43.1(8) . . . . ?
Ni4 O12 C37 O13 -4.0(12) . . . . ?
Ni4 O12 C37 C38 178.8(6) . . . . ?
Ni4 N3 C29 C28 1.7(11) . . . . ?
Ni4 N3 C29 C30 -174.0(7) . . . . ?
Ni4 N3 C31 C32 -58.1(9) . . . . ?
Ni4 N4 C33 C32 58.8(9) . . . . ?
Ni5 O11 C23 C24 -15.0(10) . . . . ?
Ni5 O11 C23 C28 165.9(5) . . . . ?
Ni5 O13 C37 O12 2.4(12) . . . . ?
Ni5 O13 C37 C38 179.7(6) . . . . ?
Ni5 O14 C39 O15 26.3(9) 4_565 . . . ?
Ni5 O14 C39 C40 -154.5(4) 4_565 . . . ?
Ni5 O17 C41 O19 -161.7(5) 4_565 . . . ?
Ni5 O17 C41 C42 15.0(9) 4_565 . . . ?
Ni5 O18 C43 O20 18.6(10) . . . . ?
Ni5 O18 C43 C44 -158.8(5) . . . . ?
Ni6 O4 C17 O5 104.8(7) . . . . ?
Ni6 O4 C17 C18 -77.3(7) . . . . ?
Ni6 O10 C21 O8 1.6(10) . . . . ?
Ni6 O10 C21 C22 -175.5(5) . . . . ?
Ni6 O15 C39 O14 -5.4(10) . . . . ?
Ni6 O15 C39 C40 175.3(4) . . . . ?
Ni6 O17 C41 O19 28.9(9) . . . . ?
Ni6 O17 C41 C42 -154.3(5) . . . . ?
Ni6 O18 C43 O20 -108.0(7) 3_655 . . . ?
Ni6 O18 C43 C44 74.5(8) 3_655 . . . ?
O1 C1 C2 C3 -176.8(7) . . . . ?
O1 C1 C6 C5 175.3(7) . . . . ?
O1 C1 C6 C7 -10.3(11) . . . . ?
O11 C23 C24 C25 175.2(7) . . . . ?
O11 C23 C28 C27 -175.0(7) . . . . ?
O11 C23 C28 C29 7.5(11) . . . . ?
O21 C4 C5 C6 -179.2(8) . . . . ?
O22 C26 C27 C28 -180.0(8) . . . . ?
N1 C9 C10 C11 -76.8(9) . . . . ?
N3 C31 C32 C33 75.0(11) . . . . ?
C1 C2 C3 C4 -0.1(12) . . . . ?
C1 C6 C7 N1 26.5(12) . . . . ?
C1 C6 C7 C8 -152.1(9) . . . . ?
C2 C1 C6 C5 -5.8(11) . . . . ?
C2 C1 C6 C7 168.6(7) . . . . ?
C2 C3 C4 O21 177.5(8) . . . . ?
C2 C3 C4 C5 -2.2(13) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C5 C6 C1 3.5(12) . . . . ?
C4 C5 C6 C7 -171.2(8) . . . . ?
C5 C6 C7 N1 -159.0(7) . . . . ?
C5 C6 C7 C8 22.3(12) . . . . ?
C6 C1 C2 C3 4.2(11) . . . . ?
C7 N1 C9 C10 -124.7(8) . . . . ?
C9 N1 C7 C6 -170.9(7) . . . . ?
C9 N1 C7 C8 7.7(12) . . . . ?
C9 C10 C11 N2 80.1(9) . . . . ?
C12 N2 C11 C10 -174.5(7) . . . . ?
C13 N2 C11 C10 68.4(9) . . . . ?
C14 O21 C4 C3 -169.5(8) . . . . ?
C14 O21 C4 C5 10.1(14) . . . . ?
C23 C24 C25 C26 -0.3(13) . . . . ?
C23 C28 C29 N3 -33.5(12) . . . . ?
C23 C28 C29 C30 142.5(8) . . . . ?
C24 C23 C28 C27 5.9(11) . . . . ?
C24 C23 C28 C29 -171.7(7) . . . . ?
C24 C25 C26 O22 179.8(8) . . . . ?
C24 C25 C26 C27 6.0(13) . . . . ?
C25 C26 C27 C28 -5.7(13) . . . . ?
C26 C27 C28 C23 -0.3(12) . . . . ?
C26 C27 C28 C29 177.4(8) . . . . ?
C27 C28 C29 N3 148.9(8) . . . . ?
C27 C28 C29 C30 -35.1(11) . . . . ?
C28 C23 C24 C25 -5.6(12) . . . . ?
C29 N3 C31 C32 129.2(9) . . . . ?
C31 N3 C29 C28 173.7(7) . . . . ?
C31 N3 C29 C30 -2.1(13) . . . . ?
C31 C32 C33 N4 -78.3(11) . . . . ?
C34 N4 C33 C32 175.8(8) . . . . ?
C35 N4 C33 C32 -70.5(11) . . . . ?
C36 O22 C26 C25 5.6(16) . . . . ?
C36 O22 C26 C27 179.7(11) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 9710 electrons were 
found in a volume of 28336Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
[14.5 CH2Cl2] per Asymmetric Unit 
which account for 9744 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.020 -0.016 -0.003 28120 9702 '232 CH2Cl2'
2 0.000 0.500 0.188 27 1 '2 ?'
3 0.000 0.500 0.312 27 1 '2 ?'
4 0.000 0.500 0.688 27 1 '2 ?'
5 0.000 0.500 0.812 27 1 '2 ?'
6 0.500 1.000 0.188 27 1 '2 ?'
7 0.500 1.000 0.812 27 1 '2 ?'
8 0.500 0.000 0.312 27 1 '2 ?'
9 0.500 0.000 0.688 27 1 '2 ?'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
