# Supplementary Information (SI) for Chemical Communications.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_data
_database_code_depnum_ccdc_archive 'CCDC 2366270'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
fout@tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H47 N7 Ni O, 3(C H2 Cl2)'
_chemical_formula_sum            'C44 H53 Cl6 N7 Ni O'
_chemical_formula_weight         967.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.6855(4)
_cell_length_b                   13.1657(4)
_cell_length_c                   13.8011(5)
_cell_angle_alpha                90.462(2)
_cell_angle_beta                 93.570(2)
_cell_angle_gamma                100.750(2)
_cell_volume                     2259.67(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      66.683
_cell_measurement_theta_min      3.209
_exptl_absorpt_coefficient_mu    4.222
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1136 before and 0.0943 after correction. The Ratio of minimum to maximum transmission is 0.8434. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58726
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.21
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                6040
_reflns_number_total             8018
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8018
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0989P)²+6.3293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.2090
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Restrained distances
 Cl5-C44 \\sim Cl5A-C44A
 with sigma of 0.02
 Cl6-C44 \\sim Cl6A-C44A
 with sigma of 0.02
 Cl5-Cl6 \\sim Cl5A-Cl6A
 with sigma of 0.04
3. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
4.a Rotating group:
 O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C25(H25), C36(H36)
4.c Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C43(H43A,H43B), C42(H42A,H42B), C44(H44A,H44B), C44A(H44C,H44D)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C32(H32), C33(H33), C35(H35)
4.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49430(5) 0.66466(5) 0.74706(5) 0.0247(2) Uani 1 1 d . . .
Cl3 Cl 0.06099(14) 0.5235(2) 0.62824(16) 0.0914(7) Uani 1 1 d . . .
Cl4 Cl 0.10732(14) 0.45407(19) 0.82200(14) 0.0861(6) Uani 1 1 d . . .
O1 O 0.3480(2) 0.7127(2) 0.7472(2) 0.0269(6) Uani 1 1 d . . .
H1A H 0.3450 0.7471 0.8007 0.040 Uiso 1 1 d R . .
H1B H 0.3441 0.7574 0.7015 0.040 Uiso 1 1 d R . .
N1 N 0.6306(3) 0.5939(3) 0.7467(3) 0.0284(7) Uani 1 1 d . . .
N2 N 0.4269(3) 0.5518(3) 0.6399(3) 0.0261(7) Uani 1 1 d . . .
N3 N 0.4382(3) 0.5424(3) 0.8434(3) 0.0265(7) Uani 1 1 d . . .
N4 N 0.5727(3) 0.7739(3) 0.8528(3) 0.0281(7) Uani 1 1 d . . .
N5 N 0.5628(3) 0.7755(3) 0.6496(2) 0.0259(7) Uani 1 1 d . . .
N6 N 0.3571(3) 0.8032(3) 0.9260(3) 0.0319(8) Uani 1 1 d . . .
N7 N 0.3427(3) 0.8180(3) 0.5769(3) 0.0298(8) Uani 1 1 d . . .
C1 C 0.3633(3) 0.5778(3) 0.5670(3) 0.0299(9) Uani 1 1 d . . .
H1 H 0.3553 0.6480 0.5626 0.036 Uiso 1 1 calc R . .
C2 C 0.3089(4) 0.5076(4) 0.4978(3) 0.0373(10) Uani 1 1 d . . .
H2 H 0.2621 0.5286 0.4486 0.045 Uiso 1 1 calc R . .
C3 C 0.3236(4) 0.4070(4) 0.5015(3) 0.0393(11) Uani 1 1 d . . .
H3 H 0.2878 0.3572 0.4546 0.047 Uiso 1 1 calc R . .
C4 C 0.3913(4) 0.3798(3) 0.5745(3) 0.0367(10) Uani 1 1 d . . .
H4 H 0.4045 0.3111 0.5767 0.044 Uiso 1 1 calc R . .
C5 C 0.4405(4) 0.4521(3) 0.6452(3) 0.0309(9) Uani 1 1 d . . .
C6 C 0.5068(4) 0.4235(3) 0.7345(3) 0.0312(9) Uani 1 1 d . . .
C7 C 0.5144(4) 0.3079(3) 0.7273(4) 0.0391(11) Uani 1 1 d . . .
H7A H 0.5571 0.2897 0.7840 0.059 Uiso 1 1 calc R . .
H7B H 0.5490 0.2950 0.6681 0.059 Uiso 1 1 calc R . .
H7C H 0.4420 0.2655 0.7254 0.059 Uiso 1 1 calc R . .
C8 C 0.3885(3) 0.5620(3) 0.9225(3) 0.0301(9) Uani 1 1 d . . .
H8 H 0.3825 0.6315 0.9358 0.036 Uiso 1 1 calc R . .
C9 C 0.3459(4) 0.4877(4) 0.9854(3) 0.0336(10) Uani 1 1 d . . .
H9 H 0.3110 0.5054 1.0404 0.040 Uiso 1 1 calc R . .
C10 C 0.3551(4) 0.3858(4) 0.9668(3) 0.0364(10) Uani 1 1 d . . .
H10 H 0.3264 0.3322 1.0086 0.044 Uiso 1 1 calc R . .
C11 C 0.4065(4) 0.3645(3) 0.8864(3) 0.0341(10) Uani 1 1 d . . .
H11 H 0.4137 0.2954 0.8723 0.041 Uiso 1 1 calc R . .
C12 C 0.4482(3) 0.4438(3) 0.8255(3) 0.0295(9) Uani 1 1 d . . .
C13 C 0.6215(4) 0.4897(3) 0.7445(3) 0.0298(9) Uani 1 1 d . . .
C14 C 0.7117(4) 0.4440(4) 0.7520(3) 0.0356(10) Uani 1 1 d . . .
H14 H 0.7038 0.3708 0.7514 0.043 Uiso 1 1 calc R . .
C15 C 0.8120(4) 0.5048(4) 0.7602(4) 0.0372(10) Uani 1 1 d . . .
H15 H 0.8743 0.4743 0.7653 0.045 Uiso 1 1 calc R . .
C16 C 0.8215(4) 0.6116(4) 0.7608(3) 0.0368(10) Uani 1 1 d . . .
H16 H 0.8904 0.6552 0.7663 0.044 Uiso 1 1 calc R . .
C17 C 0.7294(4) 0.6537(3) 0.7534(3) 0.0309(9) Uani 1 1 d . . .
C18 C 0.7322(3) 0.7700(3) 0.7529(3) 0.0299(9) Uani 1 1 d . . .
C19 C 0.8488(4) 0.8295(4) 0.7546(4) 0.0378(10) Uani 1 1 d . . .
H19A H 0.8884 0.8137 0.8141 0.057 Uiso 1 1 calc R . .
H19B H 0.8491 0.9039 0.7529 0.057 Uiso 1 1 calc R . .
H19C H 0.8833 0.8087 0.6980 0.057 Uiso 1 1 calc R . .
C20 C 0.6798(3) 0.8021(3) 0.8437(3) 0.0288(9) Uani 1 1 d . . .
C21 C 0.7301(4) 0.8674(3) 0.9202(3) 0.0344(10) Uani 1 1 d . . .
H21 H 0.8045 0.8958 0.9305 0.041 Uiso 1 1 calc R . .
C22 C 0.6483(4) 0.8819(3) 0.9781(3) 0.0348(10) Uani 1 1 d . . .
H22 H 0.6563 0.9230 1.0359 0.042 Uiso 1 1 calc R . .
C23 C 0.5521(4) 0.8252(3) 0.9358(3) 0.0294(9) Uani 1 1 d . . .
C24 C 0.4494(4) 0.8347(3) 0.9688(3) 0.0320(9) Uani 1 1 d . . .
H24 H 0.4503 0.8687 1.0299 0.038 Uiso 1 1 calc R . .
C25 C 0.2627(4) 0.8188(4) 0.9757(3) 0.0368(10) Uani 1 1 d . . .
H25 H 0.2857 0.8698 1.0305 0.044 Uiso 1 1 calc R . .
C26 C 0.1842(4) 0.8595(4) 0.9049(4) 0.0404(11) Uani 1 1 d . . .
H26A H 0.2184 0.9280 0.8816 0.048 Uiso 1 1 calc R . .
H26B H 0.1658 0.8118 0.8480 0.048 Uiso 1 1 calc R . .
C27 C 0.0824(5) 0.8692(5) 0.9540(5) 0.0531(14) Uani 1 1 d . . .
H27A H 0.0325 0.8964 0.9073 0.064 Uiso 1 1 calc R . .
H27B H 0.1007 0.9188 1.0095 0.064 Uiso 1 1 calc R . .
C28 C 0.0272(5) 0.7646(5) 0.9900(5) 0.0600(15) Uani 1 1 d . . .
H28A H -0.0383 0.7725 1.0225 0.072 Uiso 1 1 calc R . .
H28B H 0.0055 0.7157 0.9343 0.072 Uiso 1 1 calc R . .
C29 C 0.1041(5) 0.7221(6) 1.0612(5) 0.0616(16) Uani 1 1 d . . .
H29A H 0.1194 0.7673 1.1200 0.074 Uiso 1 1 calc R . .
H29B H 0.0699 0.6522 1.0812 0.074 Uiso 1 1 calc R . .
C30 C 0.2089(4) 0.7161(5) 1.0156(4) 0.0501(13) Uani 1 1 d . . .
H30A H 0.1943 0.6636 0.9623 0.060 Uiso 1 1 calc R . .
H30B H 0.2589 0.6931 1.0650 0.060 Uiso 1 1 calc R . .
C31 C 0.6715(3) 0.8002(3) 0.6611(3) 0.0277(9) Uani 1 1 d . . .
C32 C 0.7146(4) 0.8614(3) 0.5858(3) 0.0308(9) Uani 1 1 d . . .
H32 H 0.7884 0.8878 0.5778 0.037 Uiso 1 1 calc R . .
C33 C 0.6277(4) 0.8761(3) 0.5247(3) 0.0315(9) Uani 1 1 d . . .
H33 H 0.6305 0.9134 0.4660 0.038 Uiso 1 1 calc R . .
C34 C 0.5352(4) 0.8254(3) 0.5664(3) 0.0273(9) Uani 1 1 d . . .
C35 C 0.4304(4) 0.8429(3) 0.5336(3) 0.0305(9) Uani 1 1 d . . .
H35 H 0.4254 0.8766 0.4734 0.037 Uiso 1 1 calc R . .
C36 C 0.2454(4) 0.8451(3) 0.5298(3) 0.0335(10) Uani 1 1 d . . .
H36 H 0.2668 0.9031 0.4845 0.040 Uiso 1 1 calc R . .
C37 C 0.1779(4) 0.8812(4) 0.6070(4) 0.0391(11) Uani 1 1 d . . .
H37A H 0.1615 0.8263 0.6555 0.047 Uiso 1 1 calc R . .
H37B H 0.2198 0.9436 0.6412 0.047 Uiso 1 1 calc R . .
C38 C 0.0735(4) 0.9056(4) 0.5619(4) 0.0446(12) Uani 1 1 d . . .
H38A H 0.0301 0.9251 0.6138 0.054 Uiso 1 1 calc R . .
H38B H 0.0898 0.9654 0.5186 0.054 Uiso 1 1 calc R . .
C39 C 0.0091(4) 0.8142(5) 0.5043(5) 0.0549(14) Uani 1 1 d . . .
H39A H -0.0566 0.8336 0.4732 0.066 Uiso 1 1 calc R . .
H39B H -0.0134 0.7565 0.5486 0.066 Uiso 1 1 calc R . .
C40 C 0.0756(5) 0.7788(5) 0.4264(5) 0.0568(15) Uani 1 1 d . . .
H40A H 0.0922 0.8342 0.3785 0.068 Uiso 1 1 calc R . .
H40B H 0.0334 0.7168 0.3917 0.068 Uiso 1 1 calc R . .
C41 C 0.1806(4) 0.7534(4) 0.4719(4) 0.0427(11) Uani 1 1 d . . .
H41A H 0.1639 0.6937 0.5152 0.051 Uiso 1 1 calc R . .
H41B H 0.2239 0.7337 0.4201 0.051 Uiso 1 1 calc R . .
C43 C 0.1616(5) 0.4991(5) 0.7135(5) 0.0592(16) Uani 1 1 d . . .
H43A H 0.1991 0.4469 0.6862 0.071 Uiso 1 1 calc R . .
H43B H 0.2151 0.5634 0.7268 0.071 Uiso 1 1 calc R . .
Cl1 Cl 0.68825(11) 1.11774(10) 0.74593(10) 0.0472(3) Uani 1 1 d . . .
Cl2 Cl 0.45615(11) 1.04196(9) 0.75550(10) 0.0492(3) Uani 1 1 d . . .
Cl5 Cl 0.2167(11) 0.1720(19) 0.7012(11) 0.121(5) Uani 0.42(4) 1 d PD A 1
Cl5A Cl 0.2146(6) 0.2031(14) 0.6992(4) 0.093(3) Uani 0.58(4) 1 d PD A 2
Cl6 Cl 0.0326(4) 0.0846(4) 0.7946(3) 0.048(4) Uani 0.42(4) 1 d PD A 1
Cl6A Cl 0.0393(11) 0.0866(9) 0.7996(10) 0.169(9) Uani 0.58(4) 1 d PD A 2
C42 C 0.5857(5) 1.0078(4) 0.7544(4) 0.0445(12) Uani 1 1 d . . .
H42A H 0.5997 0.9708 0.8146 0.08(2) Uiso 1 1 calc R . .
H42B H 0.5867 0.9604 0.6986 0.062(18) Uiso 1 1 calc R . .
C44 C 0.1469(17) 0.1743(17) 0.8052(10) 0.063(8) Uani 0.42(4) 1 d PD A 1
H44A H 0.1922 0.1597 0.8626 0.02(3) Uiso 0.42(4) 1 calc PR A 1
H44B H 0.1293 0.2437 0.8146 0.04(4) Uiso 0.42(4) 1 calc PR A 1
C44A C 0.160(2) 0.168(3) 0.8084(17) 0.158(17) Uani 0.58(4) 1 d PD A 2
H44C H 0.2112 0.1355 0.8482 0.4(3) Uiso 0.58(4) 1 calc PR A 2
H44D H 0.1514 0.2320 0.8434 0.4(3) Uiso 0.58(4) 1 calc PR 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 O1 2.070(3) . ?
Ni1 N1 2.111(4) . ?
Ni1 N2 2.112(4) . ?
Ni1 N3 2.142(3) . ?
Ni1 N4 2.107(4) . ?
Ni1 N5 2.098(3) . ?
Cl3 C43 1.758(6) . ?
Cl4 C43 1.749(6) . ?
O1 H1A 0.8706 . ?
O1 H1B 0.8705 . ?
N1 C13 1.355(6) . ?
N1 C17 1.348(6) . ?
N2 C1 1.337(6) . ?
N2 C5 1.357(5) . ?
N3 C8 1.341(6) . ?
N3 C12 1.351(5) . ?
N4 C20 1.354(6) . ?
N4 C23 1.389(6) . ?
N5 C31 1.356(5) . ?
N5 C34 1.385(5) . ?
N6 C24 1.273(6) . ?
N6 C25 1.463(6) . ?
N7 C35 1.285(6) . ?
N7 C36 1.463(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.538(6) . ?
C6 C7 1.546(6) . ?
C6 C12 1.545(6) . ?
C6 C13 1.548(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.370(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(6) . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 C18 1.525(6) . ?
C18 C19 1.539(6) . ?
C18 C20 1.546(6) . ?
C18 C31 1.535(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.400(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(6) . ?
C23 C24 1.433(7) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.523(6) . ?
C25 C30 1.520(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.526(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.525(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(6) . ?
C34 C35 1.438(6) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.534(7) . ?
C36 C41 1.518(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.519(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.512(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.529(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.533(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
Cl1 C42 1.766(5) . ?
Cl2 C42 1.783(6) . ?
Cl5 C44 1.737(14) . ?
Cl5A C44A 1.729(19) . ?
Cl6 C44 1.687(11) . ?
Cl6A C44A 1.694(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 N1 171.79(13) . . ?
O1 Ni1 N2 89.10(12) . . ?
O1 Ni1 N3 90.27(12) . . ?
O1 Ni1 N4 95.15(13) . . ?
O1 Ni1 N5 95.77(12) . . ?
N1 Ni1 N2 84.97(14) . . ?
N1 Ni1 N3 83.34(13) . . ?
N2 Ni1 N3 82.60(13) . . ?
N4 Ni1 N1 90.84(14) . . ?
N4 Ni1 N2 175.73(14) . . ?
N4 Ni1 N3 97.73(13) . . ?
N5 Ni1 N1 90.47(14) . . ?
N5 Ni1 N2 95.70(13) . . ?
N5 Ni1 N3 173.70(14) . . ?
N5 Ni1 N4 83.52(13) . . ?
Ni1 O1 H1A 109.5 . . ?
Ni1 O1 H1B 109.5 . . ?
H1A O1 H1B 104.5 . . ?
C13 N1 Ni1 121.7(3) . . ?
C17 N1 Ni1 119.2(3) . . ?
C17 N1 C13 119.0(4) . . ?
C1 N2 Ni1 118.9(3) . . ?
C1 N2 C5 118.5(4) . . ?
C5 N2 Ni1 122.5(3) . . ?
C8 N3 Ni1 120.2(3) . . ?
C8 N3 C12 118.0(4) . . ?
C12 N3 Ni1 121.8(3) . . ?
C20 N4 Ni1 113.8(3) . . ?
C20 N4 C23 105.5(4) . . ?
C23 N4 Ni1 140.6(3) . . ?
C31 N5 Ni1 113.6(3) . . ?
C31 N5 C34 105.3(3) . . ?
C34 N5 Ni1 140.4(3) . . ?
C24 N6 C25 118.0(4) . . ?
C35 N7 C36 117.4(4) . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.2(4) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C4 120.3(4) . . ?
N2 C5 C6 116.8(4) . . ?
C4 C5 C6 122.8(4) . . ?
C5 C6 C7 109.4(4) . . ?
C5 C6 C12 107.7(3) . . ?
C5 C6 C13 112.3(3) . . ?
C7 C6 C13 109.3(4) . . ?
C12 C6 C7 110.0(4) . . ?
C12 C6 C13 108.1(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 118.0 . . ?
N3 C8 C9 123.9(4) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
N3 C12 C6 117.0(4) . . ?
N3 C12 C11 121.0(4) . . ?
C11 C12 C6 122.0(4) . . ?
N1 C13 C6 117.6(4) . . ?
N1 C13 C14 121.2(4) . . ?
C14 C13 C6 121.2(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C17 C16 H16 120.4 . . ?
N1 C17 C16 121.7(4) . . ?
N1 C17 C18 115.5(4) . . ?
C16 C17 C18 122.7(4) . . ?
C17 C18 C19 110.5(4) . . ?
C17 C18 C20 109.4(3) . . ?
C17 C18 C31 110.7(4) . . ?
C19 C18 C20 108.8(4) . . ?
C31 C18 C19 108.0(4) . . ?
C31 C18 C20 109.4(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 121.0(4) . . ?
N4 C20 C21 111.8(4) . . ?
C21 C20 C18 127.0(4) . . ?
C20 C21 H21 127.2 . . ?
C22 C21 C20 105.5(4) . . ?
C22 C21 H21 127.2 . . ?
C21 C22 H22 126.2 . . ?
C21 C22 C23 107.6(4) . . ?
C23 C22 H22 126.2 . . ?
N4 C23 C22 109.5(4) . . ?
N4 C23 C24 127.6(4) . . ?
C22 C23 C24 122.3(4) . . ?
N6 C24 C23 127.8(4) . . ?
N6 C24 H24 116.1 . . ?
C23 C24 H24 116.1 . . ?
N6 C25 H25 109.4 . . ?
N6 C25 C26 109.9(4) . . ?
N6 C25 C30 108.9(4) . . ?
C26 C25 H25 109.4 . . ?
C30 C25 H25 109.4 . . ?
C30 C25 C26 109.9(4) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 C25 110.4(4) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 C28 110.9(5) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 109.6(5) . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.0(5) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C25 C30 H30A 109.0 . . ?
C25 C30 H30B 109.0 . . ?
C29 C30 C25 113.0(5) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N5 C31 C18 120.9(4) . . ?
N5 C31 C32 111.5(4) . . ?
C32 C31 C18 127.3(4) . . ?
C31 C32 H32 126.9 . . ?
C33 C32 C31 106.2(4) . . ?
C33 C32 H32 126.9 . . ?
C32 C33 H33 126.6 . . ?
C32 C33 C34 106.7(4) . . ?
C34 C33 H33 126.6 . . ?
N5 C34 C33 110.2(4) . . ?
N5 C34 C35 127.5(4) . . ?
C33 C34 C35 121.2(4) . . ?
N7 C35 C34 127.2(4) . . ?
N7 C35 H35 116.4 . . ?
C34 C35 H35 116.4 . . ?
N7 C36 H36 108.8 . . ?
N7 C36 C37 109.4(4) . . ?
N7 C36 C41 110.6(4) . . ?
C37 C36 H36 108.8 . . ?
C41 C36 H36 108.8 . . ?
C41 C36 C37 110.5(4) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C36 111.3(4) . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.4(4) . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 C40 110.7(5) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.7(5) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C36 C41 C40 111.2(4) . . ?
C36 C41 H41A 109.4 . . ?
C36 C41 H41B 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
Cl3 C43 H43A 109.4 . . ?
Cl3 C43 H43B 109.4 . . ?
Cl4 C43 Cl3 111.3(3) . . ?
Cl4 C43 H43A 109.4 . . ?
Cl4 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
Cl1 C42 Cl2 111.8(3) . . ?
Cl1 C42 H42A 109.3 . . ?
Cl1 C42 H42B 109.3 . . ?
Cl2 C42 H42A 109.3 . . ?
Cl2 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
Cl5 C44 H44A 109.7 . . ?
Cl5 C44 H44B 109.7 . . ?
Cl6 C44 Cl5 109.6(9) . . ?
Cl6 C44 H44A 109.7 . . ?
Cl6 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
Cl5A C44A H44C 108.4 . . ?
Cl5A C44A H44D 108.4 . . ?
Cl6A C44A Cl5A 115.3(14) . . ?
Cl6A C44A H44C 108.4 . . ?
Cl6A C44A H44D 108.4 . . ?
H44C C44A H44D 107.5 . . ?

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 N1 C13 C6 4.4(5) . . . . ?
Ni1 N1 C13 C14 -174.9(3) . . . . ?
Ni1 N1 C17 C16 175.1(3) . . . . ?
Ni1 N1 C17 C18 -4.5(5) . . . . ?
Ni1 N2 C1 C2 -174.8(4) . . . . ?
Ni1 N2 C5 C4 177.7(3) . . . . ?
Ni1 N2 C5 C6 0.8(5) . . . . ?
Ni1 N3 C8 C9 176.9(3) . . . . ?
Ni1 N3 C12 C6 2.7(5) . . . . ?
Ni1 N3 C12 C11 -176.8(3) . . . . ?
Ni1 N4 C20 C18 10.0(5) . . . . ?
Ni1 N4 C20 C21 -174.6(3) . . . . ?
Ni1 N4 C23 C22 173.5(3) . . . . ?
Ni1 N4 C23 C24 -15.6(7) . . . . ?
Ni1 N5 C31 C18 -14.6(5) . . . . ?
Ni1 N5 C31 C32 170.7(3) . . . . ?
Ni1 N5 C34 C33 -166.7(3) . . . . ?
Ni1 N5 C34 C35 24.9(7) . . . . ?
O1 Ni1 N1 C13 0.8(11) . . . . ?
O1 Ni1 N1 C17 -176.1(8) . . . . ?
O1 Ni1 N2 C1 42.3(3) . . . . ?
O1 Ni1 N2 C5 -133.8(3) . . . . ?
O1 Ni1 N3 C8 -47.4(3) . . . . ?
O1 Ni1 N3 C12 130.5(3) . . . . ?
O1 Ni1 N4 C20 -150.9(3) . . . . ?
O1 Ni1 N4 C23 34.1(4) . . . . ?
O1 Ni1 N5 C31 152.7(3) . . . . ?
O1 Ni1 N5 C34 -38.2(4) . . . . ?
N1 Ni1 N2 C1 -143.4(3) . . . . ?
N1 Ni1 N2 C5 40.5(3) . . . . ?
N1 Ni1 N3 C8 137.8(3) . . . . ?
N1 Ni1 N3 C12 -44.3(3) . . . . ?
N1 Ni1 N4 C20 34.8(3) . . . . ?
N1 Ni1 N4 C23 -140.2(4) . . . . ?
N1 Ni1 N5 C31 -32.6(3) . . . . ?
N1 Ni1 N5 C34 136.5(4) . . . . ?
N1 C13 C14 C15 -1.1(7) . . . . ?
N1 C17 C18 C19 -176.6(4) . . . . ?
N1 C17 C18 C20 63.7(5) . . . . ?
N1 C17 C18 C31 -57.0(5) . . . . ?
N2 Ni1 N1 C13 -43.1(3) . . . . ?
N2 Ni1 N1 C17 140.0(3) . . . . ?
N2 Ni1 N3 C8 -136.4(3) . . . . ?
N2 Ni1 N3 C12 41.5(3) . . . . ?
N2 Ni1 N4 C20 24.0(19) . . . . ?
N2 Ni1 N4 C23 -151.0(16) . . . . ?
N2 Ni1 N5 C31 -117.6(3) . . . . ?
N2 Ni1 N5 C34 51.5(4) . . . . ?
N2 C1 C2 C3 -2.6(7) . . . . ?
N2 C5 C6 C7 -179.5(4) . . . . ?
N2 C5 C6 C12 61.0(5) . . . . ?
N2 C5 C6 C13 -57.8(5) . . . . ?
N3 Ni1 N1 C13 40.0(3) . . . . ?
N3 Ni1 N1 C17 -136.9(3) . . . . ?
N3 Ni1 N2 C1 132.7(3) . . . . ?
N3 Ni1 N2 C5 -43.5(3) . . . . ?
N3 Ni1 N4 C20 118.2(3) . . . . ?
N3 Ni1 N4 C23 -56.8(4) . . . . ?
N3 Ni1 N5 C31 -43.6(14) . . . . ?
N3 Ni1 N5 C34 125.5(12) . . . . ?
N3 C8 C9 C10 0.4(7) . . . . ?
N4 Ni1 N1 C13 137.7(3) . . . . ?
N4 Ni1 N1 C17 -39.2(3) . . . . ?
N4 Ni1 N2 C1 -132.6(17) . . . . ?
N4 Ni1 N2 C5 51.3(19) . . . . ?
N4 Ni1 N3 C8 47.9(3) . . . . ?
N4 Ni1 N3 C12 -134.2(3) . . . . ?
N4 Ni1 N5 C31 58.2(3) . . . . ?
N4 Ni1 N5 C34 -132.8(4) . . . . ?
N4 C20 C21 C22 -1.6(5) . . . . ?
N4 C23 C24 N6 -4.3(7) . . . . ?
N5 Ni1 N1 C13 -138.8(3) . . . . ?
N5 Ni1 N1 C17 44.4(3) . . . . ?
N5 Ni1 N2 C1 -53.4(3) . . . . ?
N5 Ni1 N2 C5 130.4(3) . . . . ?
N5 Ni1 N3 C8 148.9(11) . . . . ?
N5 Ni1 N3 C12 -33.2(14) . . . . ?
N5 Ni1 N4 C20 -55.6(3) . . . . ?
N5 Ni1 N4 C23 129.4(4) . . . . ?
N5 C31 C32 C33 0.5(5) . . . . ?
N5 C34 C35 N7 2.0(7) . . . . ?
N6 C25 C26 C27 176.2(4) . . . . ?
N6 C25 C30 C29 -175.0(5) . . . . ?
N7 C36 C37 C38 -177.5(4) . . . . ?
N7 C36 C41 C40 177.1(4) . . . . ?
C1 N2 C5 C4 1.6(6) . . . . ?
C1 N2 C5 C6 -175.3(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 N2 -3.6(7) . . . . ?
C3 C4 C5 C6 173.1(4) . . . . ?
C4 C5 C6 C7 3.7(6) . . . . ?
C4 C5 C6 C12 -115.8(5) . . . . ?
C4 C5 C6 C13 125.3(4) . . . . ?
C5 N2 C1 C2 1.5(6) . . . . ?
C5 C6 C12 N3 -62.8(5) . . . . ?
C5 C6 C12 C11 116.6(4) . . . . ?
C5 C6 C13 N1 55.0(5) . . . . ?
C5 C6 C13 C14 -125.6(4) . . . . ?
C6 C13 C14 C15 179.6(4) . . . . ?
C7 C6 C12 N3 178.0(4) . . . . ?
C7 C6 C12 C11 -2.5(6) . . . . ?
C7 C6 C13 N1 176.7(4) . . . . ?
C7 C6 C13 C14 -4.0(6) . . . . ?
C8 N3 C12 C6 -179.4(4) . . . . ?
C8 N3 C12 C11 1.2(6) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C10 C11 C12 N3 -0.7(7) . . . . ?
C10 C11 C12 C6 179.9(4) . . . . ?
C12 N3 C8 C9 -1.0(6) . . . . ?
C12 C6 C13 N1 -63.6(5) . . . . ?
C12 C6 C13 C14 115.7(4) . . . . ?
C13 N1 C17 C16 -1.9(6) . . . . ?
C13 N1 C17 C18 178.5(4) . . . . ?
C13 C6 C12 N3 58.7(5) . . . . ?
C13 C6 C12 C11 -121.8(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 N1 0.8(7) . . . . ?
C15 C16 C17 C18 -179.6(4) . . . . ?
C16 C17 C18 C19 3.8(6) . . . . ?
C16 C17 C18 C20 -115.9(5) . . . . ?
C16 C17 C18 C31 123.4(4) . . . . ?
C17 N1 C13 C6 -178.7(4) . . . . ?
C17 N1 C13 C14 2.0(6) . . . . ?
C17 C18 C20 N4 -69.6(5) . . . . ?
C17 C18 C20 C21 115.9(5) . . . . ?
C17 C18 C31 N5 71.7(5) . . . . ?
C17 C18 C31 C32 -114.6(5) . . . . ?
C18 C20 C21 C22 173.4(4) . . . . ?
C18 C31 C32 C33 -173.8(4) . . . . ?
C19 C18 C20 N4 169.6(4) . . . . ?
C19 C18 C20 C21 -5.0(6) . . . . ?
C19 C18 C31 N5 -167.3(4) . . . . ?
C19 C18 C31 C32 6.5(6) . . . . ?
C20 N4 C23 C22 -1.8(4) . . . . ?
C20 N4 C23 C24 169.1(4) . . . . ?
C20 C18 C31 N5 -49.0(5) . . . . ?
C20 C18 C31 C32 124.8(4) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C21 C22 C23 N4 0.9(5) . . . . ?
C21 C22 C23 C24 -170.6(4) . . . . ?
C22 C23 C24 N6 165.6(4) . . . . ?
C23 N4 C20 C18 -173.3(4) . . . . ?
C23 N4 C20 C21 2.1(5) . . . . ?
C24 N6 C25 C26 135.1(4) . . . . ?
C24 N6 C25 C30 -104.5(5) . . . . ?
C25 N6 C24 C23 178.0(4) . . . . ?
C25 C26 C27 C28 -59.7(6) . . . . ?
C26 C25 C30 C29 -54.6(6) . . . . ?
C26 C27 C28 C29 58.7(7) . . . . ?
C27 C28 C29 C30 -55.4(7) . . . . ?
C28 C29 C30 C25 54.7(7) . . . . ?
C30 C25 C26 C27 56.4(6) . . . . ?
C31 N5 C34 C33 3.0(4) . . . . ?
C31 N5 C34 C35 -165.5(4) . . . . ?
C31 C18 C20 N4 51.9(5) . . . . ?
C31 C18 C20 C21 -122.7(4) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 N5 -2.7(5) . . . . ?
C32 C33 C34 C35 166.6(4) . . . . ?
C33 C34 C35 N7 -165.2(4) . . . . ?
C34 N5 C31 C18 172.6(4) . . . . ?
C34 N5 C31 C32 -2.1(5) . . . . ?
C35 N7 C36 C37 -141.1(4) . . . . ?
C35 N7 C36 C41 96.9(5) . . . . ?
C36 N7 C35 C34 179.3(4) . . . . ?
C36 C37 C38 C39 56.1(6) . . . . ?
C37 C36 C41 C40 55.8(6) . . . . ?
C37 C38 C39 C40 -56.4(6) . . . . ?
C38 C39 C40 C41 56.3(7) . . . . ?
C39 C40 C41 C36 -56.5(7) . . . . ?
C41 C36 C37 C38 -55.5(5) . . . . ?


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

data_hlc_2_44_qpniohpf6_1_0m

_database_code_depnum_ccdc_archive 'CCDC 2366273'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
fout@tamu.edu
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H41 N7 Ni O, F6 P, C H2 Cl2, C Cl2, 1[CH2Cl2]'
_chemical_formula_sum            'C43 H52 Cl4 F6 N7 Ni O P'
_chemical_formula_weight         1028.40
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.699(3)
_cell_length_b                   14.4845(16)
_cell_length_c                   25.529(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.835(3)
_cell_angle_gamma                90.00
_cell_volume                     9112.6(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8425
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      24.060
_cell_measurement_theta_min      2.322
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4256
_exptl_crystal_preparation       'DCM, hexane, layer diffusion'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0652
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48042
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.81
_diffrn_ambient_temperature      110.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                5819
_reflns_number_total             7928
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0642P)²+86.9736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1A), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
  C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C32(H32),
 C33(H33), C35(H35)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C)
;
_vrf_PLAT420_hlc_2_44_qpniohpf6_1_0m 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: It is a bound hydroxide.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.34532(2) 0.43978(4) 0.57063(2) 0.01706(18) Uani 1 1 d . . .
O1 O 0.29301(15) 0.5485(3) 0.57526(18) 0.0237(9) Uani 1 1 d . . .
H1 H 0.287(2) 0.566(4) 0.551(2) 0.004(16) Uiso 1 1 d . . .
N1 N 0.39551(16) 0.3257(3) 0.55683(16) 0.0181(9) Uani 1 1 d . . .
N2 N 0.38893(16) 0.5038(3) 0.51061(16) 0.0199(9) Uani 1 1 d . . .
N3 N 0.29672(16) 0.3829(3) 0.50728(16) 0.0192(9) Uani 1 1 d . . .
N4 N 0.31259(16) 0.3694(3) 0.63385(16) 0.0201(9) Uani 1 1 d . . .
N5 N 0.39964(17) 0.4850(3) 0.63179(16) 0.0207(9) Uani 1 1 d . . .
N6 N 0.20852(17) 0.4853(3) 0.62085(18) 0.0253(10) Uani 1 1 d . . .
H6 H 0.2350 0.5065 0.6028 0.030 Uiso 1 1 calc R . .
N7 N 0.35540(18) 0.6755(3) 0.62390(18) 0.0238(10) Uani 1 1 d . . .
C1 C 0.4099(2) 0.5891(4) 0.5180(2) 0.0233(12) Uani 1 1 d . . .
H1A H 0.3973 0.6253 0.5457 0.028 Uiso 1 1 calc R . .
C2 C 0.4484(2) 0.6273(4) 0.4879(2) 0.0254(12) Uani 1 1 d . . .
H2 H 0.4626 0.6872 0.4952 0.030 Uiso 1 1 calc R . .
C3 C 0.4656(2) 0.5755(4) 0.4467(2) 0.0288(13) Uani 1 1 d . . .
H3 H 0.4921 0.5992 0.4250 0.035 Uiso 1 1 calc R . .
C4 C 0.4439(2) 0.4886(4) 0.4377(2) 0.0267(12) Uani 1 1 d . . .
H4 H 0.4554 0.4523 0.4094 0.032 Uiso 1 1 calc R . .
C5 C 0.4052(2) 0.4538(3) 0.46973(19) 0.0190(11) Uani 1 1 d . . .
C6 C 0.3809(2) 0.3570(4) 0.4617(2) 0.0215(11) Uani 1 1 d . . .
C7 C 0.3971(2) 0.3168(4) 0.4099(2) 0.0263(12) Uani 1 1 d . . .
H7A H 0.3867 0.3596 0.3813 0.039 Uiso 1 1 calc R . .
H7B H 0.3787 0.2575 0.4035 0.039 Uiso 1 1 calc R . .
H7C H 0.4365 0.3072 0.4117 0.039 Uiso 1 1 calc R . .
C8 C 0.3179(2) 0.3624(3) 0.4615(2) 0.0203(11) Uani 1 1 d . . .
C9 C 0.2851(2) 0.3456(4) 0.4167(2) 0.0255(12) Uani 1 1 d . . .
H9 H 0.3008 0.3334 0.3845 0.031 Uiso 1 1 calc R . .
C10 C 0.2292(2) 0.3466(4) 0.4188(2) 0.0275(13) Uani 1 1 d . . .
H10 H 0.2062 0.3361 0.3881 0.033 Uiso 1 1 calc R . .
C11 C 0.2076(2) 0.3632(4) 0.4662(2) 0.0265(12) Uani 1 1 d . . .
H11 H 0.1695 0.3622 0.4692 0.032 Uiso 1 1 calc R . .
C12 C 0.2426(2) 0.3813(3) 0.5092(2) 0.0213(11) Uani 1 1 d . . .
H12 H 0.2276 0.3933 0.5419 0.026 Uiso 1 1 calc R . .
C13 C 0.4019(2) 0.2950(3) 0.5077(2) 0.0205(11) Uani 1 1 d . . .
C14 C 0.4269(2) 0.2111(4) 0.4989(2) 0.0224(12) Uani 1 1 d . . .
H14 H 0.4312 0.1907 0.4641 0.027 Uiso 1 1 calc R . .
C15 C 0.4457(2) 0.1573(4) 0.5411(2) 0.0242(12) Uani 1 1 d . . .
H15 H 0.4622 0.0992 0.5355 0.029 Uiso 1 1 calc R . .
C16 C 0.4402(2) 0.1891(4) 0.5913(2) 0.0229(12) Uani 1 1 d . . .
H16 H 0.4531 0.1535 0.6208 0.027 Uiso 1 1 calc R . .
C17 C 0.41545(19) 0.2743(3) 0.59803(19) 0.0176(11) Uani 1 1 d . . .
C18 C 0.4082(2) 0.3155(4) 0.6525(2) 0.0212(11) Uani 1 1 d . . .
C19 C 0.4399(2) 0.2594(4) 0.6952(2) 0.0267(12) Uani 1 1 d . . .
H19A H 0.4260 0.1960 0.6951 0.040 Uiso 1 1 calc R . .
H19B H 0.4355 0.2877 0.7296 0.040 Uiso 1 1 calc R . .
H19C H 0.4784 0.2586 0.6883 0.040 Uiso 1 1 calc R . .
C20 C 0.4288(2) 0.4156(4) 0.6550(2) 0.0207(11) Uani 1 1 d . . .
C21 C 0.4758(2) 0.4494(4) 0.6836(2) 0.0252(12) Uani 1 1 d . . .
H21 H 0.5032 0.4139 0.7022 0.030 Uiso 1 1 calc R . .
C22 C 0.4739(2) 0.5441(4) 0.6790(2) 0.0254(12) Uani 1 1 d . . .
H22 H 0.4998 0.5866 0.6942 0.030 Uiso 1 1 calc R . .
C23 C 0.4266(2) 0.5660(4) 0.6478(2) 0.0222(11) Uani 1 1 d . . .
C24 C 0.4040(2) 0.6548(4) 0.6441(2) 0.0240(12) Uani 1 1 d . . .
H24 H 0.4260 0.7044 0.6574 0.029 Uiso 1 1 calc R . .
C25 C 0.3317(2) 0.7691(4) 0.6219(2) 0.0287(13) Uani 1 1 d . . .
H25 H 0.3579 0.8140 0.6393 0.034 Uiso 1 1 calc R . .
C26 C 0.2805(3) 0.7652(5) 0.6517(3) 0.056(2) Uani 1 1 d . . .
H26A H 0.2905 0.7528 0.6893 0.067 Uiso 1 1 calc R . .
H26B H 0.2574 0.7136 0.6379 0.067 Uiso 1 1 calc R . .
C27 C 0.2477(3) 0.8565(6) 0.6467(3) 0.065(2) Uani 1 1 d . . .
H27A H 0.2128 0.8485 0.6630 0.079 Uiso 1 1 calc R . .
H27B H 0.2683 0.9060 0.6659 0.079 Uiso 1 1 calc R . .
C28 C 0.2369(3) 0.8849(5) 0.5905(4) 0.064(2) Uani 1 1 d . . .
H28A H 0.2120 0.8399 0.5724 0.077 Uiso 1 1 calc R . .
H28B H 0.2190 0.9461 0.5891 0.077 Uiso 1 1 calc R . .
C29 C 0.2876(3) 0.8896(5) 0.5637(3) 0.0469(17) Uani 1 1 d . . .
H29A H 0.3112 0.9380 0.5804 0.056 Uiso 1 1 calc R . .
H29B H 0.2792 0.9073 0.5266 0.056 Uiso 1 1 calc R . .
C30 C 0.3179(3) 0.7979(4) 0.5657(3) 0.0411(16) Uani 1 1 d . . .
H30A H 0.2952 0.7498 0.5476 0.049 Uiso 1 1 calc R . .
H30B H 0.3517 0.8040 0.5472 0.049 Uiso 1 1 calc R . .
C31 C 0.3479(2) 0.3150(3) 0.6622(2) 0.0195(11) Uani 1 1 d . . .
C32 C 0.3224(2) 0.2640(4) 0.7009(2) 0.0234(12) Uani 1 1 d . . .
H32 H 0.3390 0.2207 0.7249 0.028 Uiso 1 1 calc R . .
C33 C 0.2690(2) 0.2900(4) 0.6967(2) 0.0258(12) Uani 1 1 d . . .
H33 H 0.2412 0.2679 0.7174 0.031 Uiso 1 1 calc R . .
C34 C 0.2628(2) 0.3562(4) 0.6557(2) 0.0230(12) Uani 1 1 d . . .
C35 C 0.2157(2) 0.4100(4) 0.6479(2) 0.0261(12) Uani 1 1 d . . .
H35 H 0.1850 0.3885 0.6648 0.031 Uiso 1 1 calc R . .
C36 C 0.1565(2) 0.5363(4) 0.6197(2) 0.0262(12) Uani 1 1 d . . .
H36 H 0.1268 0.4912 0.6251 0.031 Uiso 1 1 calc R . .
C37 C 0.1571(3) 0.6074(5) 0.6629(2) 0.0406(16) Uani 1 1 d . . .
H37A H 0.1879 0.6502 0.6594 0.049 Uiso 1 1 calc R . .
H37B H 0.1624 0.5761 0.6974 0.049 Uiso 1 1 calc R . .
C38 C 0.1038(3) 0.6626(5) 0.6607(3) 0.0443(17) Uani 1 1 d . . .
H38A H 0.0733 0.6208 0.6674 0.053 Uiso 1 1 calc R . .
H38B H 0.1059 0.7105 0.6884 0.053 Uiso 1 1 calc R . .
C39 C 0.0933(2) 0.7079(4) 0.6076(2) 0.0380(15) Uani 1 1 d . . .
H39A H 0.1219 0.7543 0.6024 0.046 Uiso 1 1 calc R . .
H39B H 0.0579 0.7402 0.6062 0.046 Uiso 1 1 calc R . .
C40 C 0.0930(2) 0.6360(4) 0.5640(2) 0.0360(15) Uani 1 1 d . . .
H40A H 0.0622 0.5932 0.5675 0.043 Uiso 1 1 calc R . .
H40B H 0.0877 0.6672 0.5296 0.043 Uiso 1 1 calc R . .
C41 C 0.1456(2) 0.5813(4) 0.5660(2) 0.0333(14) Uani 1 1 d . . .
H41A H 0.1760 0.6229 0.5589 0.040 Uiso 1 1 calc R . .
H41B H 0.1432 0.5330 0.5385 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.10973(13) 0.2880(4) 0.73257(12) 0.1552(19) Uani 1 1 d . . .
Cl2 Cl 0.13003(16) 0.4717(4) 0.77656(16) 0.175(2) Uani 1 1 d . . .
C42 C 0.0846(4) 0.4054(9) 0.7398(4) 0.098(4) Uani 1 1 d . . .
H42A H 0.0778 0.4337 0.7047 0.117 Uiso 1 1 calc R . .
H42B H 0.0498 0.4036 0.7569 0.117 Uiso 1 1 calc R . .
Cl3 Cl 0.37991(7) 0.46583(15) 0.80656(8) 0.0616(6) Uani 1 1 d . . .
Cl4 Cl 0.28800(9) 0.57598(13) 0.76653(8) 0.0654(6) Uani 1 1 d . . .
C43 C 0.3376(3) 0.4945(5) 0.7512(3) 0.0475(18) Uani 1 1 d . . .
H43A H 0.3195 0.4379 0.7370 0.057 Uiso 1 1 calc R . .
H43B H 0.3598 0.5201 0.7238 0.057 Uiso 1 1 calc R . .
P1 P 0.48368(6) 0.90274(10) 0.60786(7) 0.0332(4) Uani 1 1 d . . .
F1 F 0.42233(15) 0.9344(3) 0.59725(17) 0.0565(11) Uani 1 1 d . . .
F2 F 0.49731(14) 0.9973(2) 0.63843(15) 0.0437(9) Uani 1 1 d . . .
F3 F 0.49863(15) 0.9478(2) 0.55422(14) 0.0437(9) Uani 1 1 d . . .
F4 F 0.54612(14) 0.8718(2) 0.61869(14) 0.0419(9) Uani 1 1 d . . .
F5 F 0.47086(15) 0.8065(2) 0.57827(14) 0.0432(9) Uani 1 1 d . . .
F6 F 0.46986(17) 0.8560(3) 0.66215(15) 0.0541(11) Uani 1 1 d . . .
H7 H 0.330(3) 0.628(5) 0.606(3) 0.06(2) Uiso 1 1 d . . .


_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
Ni01 O1 2.046(4) . ?
Ni01 N1 2.109(4) . ?
Ni01 N2 2.142(4) . ?
Ni01 N3 2.116(4) . ?
Ni01 N4 2.115(4) . ?
Ni01 N5 2.095(4) . ?
O1 H1 0.67(5) . ?
N1 C13 1.349(7) . ?
N1 C17 1.354(6) . ?
N2 C1 1.349(7) . ?
N2 C5 1.353(6) . ?
N3 C8 1.345(7) . ?
N3 C12 1.342(6) . ?
N4 C31 1.350(6) . ?
N4 C34 1.398(7) . ?
N5 C20 1.350(6) . ?
N5 C23 1.396(6) . ?
N6 H6 0.8800 . ?
N6 C35 1.297(7) . ?
N6 C36 1.480(7) . ?
N7 C24 1.310(7) . ?
N7 C25 1.476(7) . ?
N7 H7 1.03(7) . ?
C1 H1A 0.9500 . ?
C1 C2 1.376(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C5 C6 1.535(7) . ?
C6 C7 1.522(7) . ?
C6 C8 1.556(7) . ?
C6 C13 1.541(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(7) . ?
C17 C18 1.535(7) . ?
C18 C19 1.533(7) . ?
C18 C20 1.536(7) . ?
C18 C31 1.525(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.417(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(7) . ?
C23 C24 1.402(7) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.519(8) . ?
C25 C30 1.511(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.551(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.469(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.415(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.419(8) . ?
C34 C35 1.402(7) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.508(8) . ?
C36 C41 1.525(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.513(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.520(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl1 C42 1.824(12) . ?
Cl2 C42 1.707(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Cl3 C43 1.750(7) . ?
Cl4 C43 1.764(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
P1 F1 1.589(4) . ?
P1 F2 1.601(4) . ?
P1 F3 1.583(4) . ?
P1 F4 1.612(4) . ?
P1 F5 1.607(4) . ?
P1 F6 1.599(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni01 N1 173.37(17) . . ?
O1 Ni01 N2 93.33(17) . . ?
O1 Ni01 N3 90.89(16) . . ?
O1 Ni01 N4 92.98(17) . . ?
O1 Ni01 N5 95.25(17) . . ?
N1 Ni01 N2 83.70(16) . . ?
N1 Ni01 N3 82.95(15) . . ?
N1 Ni01 N4 90.50(16) . . ?
N3 Ni01 N2 84.74(16) . . ?
N4 Ni01 N2 172.20(16) . . ?
N4 Ni01 N3 99.75(16) . . ?
N5 Ni01 N1 90.88(16) . . ?
N5 Ni01 N2 94.03(16) . . ?
N5 Ni01 N3 173.80(16) . . ?
N5 Ni01 N4 80.81(16) . . ?
Ni01 O1 H1 109(5) . . ?
C13 N1 Ni01 121.3(3) . . ?
C13 N1 C17 118.8(4) . . ?
C17 N1 Ni01 119.2(3) . . ?
C1 N2 Ni01 120.3(3) . . ?
C1 N2 C5 117.7(4) . . ?
C5 N2 Ni01 120.7(3) . . ?
C8 N3 Ni01 121.1(3) . . ?
C12 N3 Ni01 119.7(3) . . ?
C12 N3 C8 118.4(4) . . ?
C31 N4 Ni01 115.1(3) . . ?
C31 N4 C34 105.1(4) . . ?
C34 N4 Ni01 139.7(3) . . ?
C20 N5 Ni01 113.0(3) . . ?
C20 N5 C23 105.5(4) . . ?
C23 N5 Ni01 138.6(3) . . ?
C35 N6 H6 119.4 . . ?
C35 N6 C36 121.2(5) . . ?
C36 N6 H6 119.4 . . ?
C24 N7 C25 125.1(5) . . ?
C24 N7 H7 123(4) . . ?
C25 N7 H7 112(4) . . ?
N2 C1 H1A 117.8 . . ?
N2 C1 C2 124.3(5) . . ?
C2 C1 H1A 117.8 . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(5) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(5) . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C4 120.8(5) . . ?
N2 C5 C6 117.2(4) . . ?
C4 C5 C6 122.0(5) . . ?
C5 C6 C8 109.7(4) . . ?
C5 C6 C13 108.8(4) . . ?
C7 C6 C5 110.0(4) . . ?
C7 C6 C8 109.8(4) . . ?
C7 C6 C13 110.1(4) . . ?
C13 C6 C8 108.4(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C6 117.1(4) . . ?
N3 C8 C9 121.1(5) . . ?
C9 C8 C6 121.7(5) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 119.9(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(5) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.3(5) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 123.3(5) . . ?
N3 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N1 C13 C6 117.5(4) . . ?
N1 C13 C14 121.3(5) . . ?
C14 C13 C6 121.2(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.9(5) . . ?
C17 C16 H16 120.6 . . ?
N1 C17 C16 122.1(5) . . ?
N1 C17 C18 115.5(4) . . ?
C16 C17 C18 122.4(4) . . ?
C17 C18 C20 110.3(4) . . ?
C19 C18 C17 110.7(4) . . ?
C19 C18 C20 108.6(4) . . ?
C31 C18 C17 108.6(4) . . ?
C31 C18 C19 109.8(4) . . ?
C31 C18 C20 108.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C18 121.3(4) . . ?
N5 C20 C21 111.3(5) . . ?
C21 C20 C18 127.2(5) . . ?
C20 C21 H21 126.9 . . ?
C22 C21 C20 106.1(5) . . ?
C22 C21 H21 126.9 . . ?
C21 C22 H22 126.4 . . ?
C21 C22 C23 107.1(5) . . ?
C23 C22 H22 126.4 . . ?
N5 C23 C22 109.8(5) . . ?
N5 C23 C24 124.9(5) . . ?
C24 C23 C22 123.8(5) . . ?
N7 C24 C23 125.9(5) . . ?
N7 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
N7 C25 H25 109.8 . . ?
N7 C25 C26 106.9(5) . . ?
N7 C25 C30 110.4(5) . . ?
C26 C25 H25 109.8 . . ?
C30 C25 H25 109.8 . . ?
C30 C25 C26 110.1(6) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 111.9(6) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.9(6) . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.8(7) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C28 C29 C30 112.1(6) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C25 C30 C29 110.6(5) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N4 C31 C18 120.9(4) . . ?
N4 C31 C32 112.1(4) . . ?
C32 C31 C18 126.9(4) . . ?
C31 C32 H32 127.1 . . ?
C33 C32 C31 105.9(5) . . ?
C33 C32 H32 127.1 . . ?
C32 C33 H33 126.3 . . ?
C32 C33 C34 107.5(5) . . ?
C34 C33 H33 126.3 . . ?
N4 C34 C33 109.4(5) . . ?
N4 C34 C35 127.6(5) . . ?
C35 C34 C33 121.9(5) . . ?
N6 C35 C34 128.7(5) . . ?
N6 C35 H35 115.6 . . ?
C34 C35 H35 115.6 . . ?
N6 C36 H36 108.4 . . ?
N6 C36 C37 111.1(5) . . ?
N6 C36 C41 109.4(4) . . ?
C37 C36 H36 108.4 . . ?
C37 C36 C41 111.0(5) . . ?
C41 C36 H36 108.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.2(5) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.6(5) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C40 110.5(5) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 C39 111.7(5) . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C40 C41 C36 110.7(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
Cl1 C42 H42A 109.4 . . ?
Cl1 C42 H42B 109.4 . . ?
Cl2 C42 Cl1 111.4(5) . . ?
Cl2 C42 H42A 109.4 . . ?
Cl2 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
Cl3 C43 Cl4 111.5(3) . . ?
Cl3 C43 H43A 109.3 . . ?
Cl3 C43 H43B 109.3 . . ?
Cl4 C43 H43A 109.3 . . ?
Cl4 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
F1 P1 F2 90.2(2) . . ?
F1 P1 F4 179.4(2) . . ?
F1 P1 F5 90.8(2) . . ?
F1 P1 F6 90.8(2) . . ?
F2 P1 F4 89.2(2) . . ?
F2 P1 F5 178.6(2) . . ?
F3 P1 F1 90.5(2) . . ?
F3 P1 F2 90.9(2) . . ?
F3 P1 F4 89.3(2) . . ?
F3 P1 F5 90.1(2) . . ?
F3 P1 F6 178.7(2) . . ?
F5 P1 F4 89.8(2) . . ?
F6 P1 F2 89.4(2) . . ?
F6 P1 F4 89.5(2) . . ?
F6 P1 F5 89.6(2) . . ?

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
Ni01 N1 C13 C6 12.1(6) . . . . ?
Ni01 N1 C13 C14 -168.7(4) . . . . ?
Ni01 N1 C17 C16 167.9(4) . . . . ?
Ni01 N1 C17 C18 -11.3(5) . . . . ?
Ni01 N2 C1 C2 164.5(4) . . . . ?
Ni01 N2 C5 C4 -164.8(4) . . . . ?
Ni01 N2 C5 C6 13.1(6) . . . . ?
Ni01 N3 C8 C6 15.8(6) . . . . ?
Ni01 N3 C8 C9 -165.0(4) . . . . ?
Ni01 N3 C12 C11 166.5(4) . . . . ?
Ni01 N4 C31 C18 7.4(6) . . . . ?
Ni01 N4 C31 C32 -175.0(3) . . . . ?
Ni01 N4 C34 C33 173.7(4) . . . . ?
Ni01 N4 C34 C35 -18.5(9) . . . . ?
Ni01 N5 C20 C18 -23.4(6) . . . . ?
Ni01 N5 C20 C21 161.3(3) . . . . ?
Ni01 N5 C23 C22 -155.2(4) . . . . ?
Ni01 N5 C23 C24 38.7(8) . . . . ?
O1 Ni01 N1 C13 14.9(16) . . . . ?
O1 Ni01 N1 C17 -155.5(12) . . . . ?
O1 Ni01 N2 C1 54.2(4) . . . . ?
O1 Ni01 N2 C5 -139.0(4) . . . . ?
O1 Ni01 N3 C8 125.5(4) . . . . ?
O1 Ni01 N3 C12 -43.4(4) . . . . ?
O1 Ni01 N4 C31 -150.2(4) . . . . ?
O1 Ni01 N4 C34 34.4(5) . . . . ?
O1 Ni01 N5 C20 155.3(4) . . . . ?
O1 Ni01 N5 C23 -47.9(5) . . . . ?
N1 Ni01 N2 C1 -131.8(4) . . . . ?
N1 Ni01 N2 C5 35.0(4) . . . . ?
N1 Ni01 N3 C8 -52.1(4) . . . . ?
N1 Ni01 N3 C12 139.1(4) . . . . ?
N1 Ni01 N4 C31 35.4(4) . . . . ?
N1 Ni01 N4 C34 -140.0(5) . . . . ?
N1 Ni01 N5 C20 -27.3(4) . . . . ?
N1 Ni01 N5 C23 129.6(5) . . . . ?
N1 C13 C14 C15 0.3(8) . . . . ?
N1 C17 C18 C19 -171.1(4) . . . . ?
N1 C17 C18 C20 -50.9(6) . . . . ?
N1 C17 C18 C31 68.3(5) . . . . ?
N2 Ni01 N1 C13 -48.7(4) . . . . ?
N2 Ni01 N1 C17 140.9(4) . . . . ?
N2 Ni01 N3 C8 32.2(4) . . . . ?
N2 Ni01 N3 C12 -136.7(4) . . . . ?
N2 Ni01 N4 C31 -6.4(14) . . . . ?
N2 Ni01 N4 C34 178.2(10) . . . . ?
N2 Ni01 N5 C20 -111.0(4) . . . . ?
N2 Ni01 N5 C23 45.8(5) . . . . ?
N2 C1 C2 C3 1.6(8) . . . . ?
N2 C5 C6 C7 171.8(4) . . . . ?
N2 C5 C6 C8 50.9(6) . . . . ?
N2 C5 C6 C13 -67.6(5) . . . . ?
N3 Ni01 N1 C13 36.7(4) . . . . ?
N3 Ni01 N1 C17 -133.7(4) . . . . ?
N3 Ni01 N2 C1 144.7(4) . . . . ?
N3 Ni01 N2 C5 -48.5(4) . . . . ?
N3 Ni01 N4 C31 118.4(3) . . . . ?
N3 Ni01 N4 C34 -57.1(5) . . . . ?
N3 Ni01 N5 C20 -32.6(17) . . . . ?
N3 Ni01 N5 C23 124.2(14) . . . . ?
N3 C8 C9 C10 -2.3(8) . . . . ?
N4 Ni01 N1 C13 136.5(4) . . . . ?
N4 Ni01 N1 C17 -33.9(4) . . . . ?
N4 Ni01 N2 C1 -89.7(12) . . . . ?
N4 Ni01 N2 C5 77.1(13) . . . . ?
N4 Ni01 N3 C8 -141.4(4) . . . . ?
N4 Ni01 N3 C12 49.8(4) . . . . ?
N4 Ni01 N5 C20 63.1(4) . . . . ?
N4 Ni01 N5 C23 -140.1(5) . . . . ?
N4 C31 C32 C33 -1.2(6) . . . . ?
N4 C34 C35 N6 -3.1(9) . . . . ?
N5 Ni01 N1 C13 -142.7(4) . . . . ?
N5 Ni01 N1 C17 46.9(4) . . . . ?
N5 Ni01 N2 C1 -41.4(4) . . . . ?
N5 Ni01 N2 C5 125.4(4) . . . . ?
N5 Ni01 N3 C8 -46.7(17) . . . . ?
N5 Ni01 N3 C12 144.5(14) . . . . ?
N5 Ni01 N4 C31 -55.4(3) . . . . ?
N5 Ni01 N4 C34 129.2(5) . . . . ?
N5 C20 C21 C22 2.2(6) . . . . ?
N5 C23 C24 N7 -2.1(9) . . . . ?
N6 C36 C37 C38 178.2(5) . . . . ?
N6 C36 C41 C40 -178.7(5) . . . . ?
N7 C25 C26 C27 -172.9(6) . . . . ?
N7 C25 C30 C29 173.5(5) . . . . ?
C1 N2 C5 C4 2.3(7) . . . . ?
C1 N2 C5 C6 -179.7(4) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 N2 -1.0(8) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C4 C5 C6 C7 -10.3(6) . . . . ?
C4 C5 C6 C8 -131.2(5) . . . . ?
C4 C5 C6 C13 110.4(5) . . . . ?
C5 N2 C1 C2 -2.7(7) . . . . ?
C5 C6 C8 N3 -69.0(5) . . . . ?
C5 C6 C8 C9 111.9(5) . . . . ?
C5 C6 C13 N1 53.0(6) . . . . ?
C5 C6 C13 C14 -126.3(5) . . . . ?
C6 C8 C9 C10 176.8(5) . . . . ?
C6 C13 C14 C15 179.5(5) . . . . ?
C7 C6 C8 N3 170.0(4) . . . . ?
C7 C6 C8 C9 -9.2(7) . . . . ?
C7 C6 C13 N1 173.6(4) . . . . ?
C7 C6 C13 C14 -5.7(7) . . . . ?
C8 N3 C12 C11 -2.6(7) . . . . ?
C8 C6 C13 N1 -66.3(6) . . . . ?
C8 C6 C13 C14 114.5(5) . . . . ?
C8 C9 C10 C11 -0.9(8) . . . . ?
C9 C10 C11 C12 2.3(8) . . . . ?
C10 C11 C12 N3 -0.5(8) . . . . ?
C12 N3 C8 C6 -175.2(4) . . . . ?
C12 N3 C8 C9 4.0(7) . . . . ?
C13 N1 C17 C16 -2.7(7) . . . . ?
C13 N1 C17 C18 178.1(4) . . . . ?
C13 C6 C8 N3 49.7(6) . . . . ?
C13 C6 C8 C9 -129.5(5) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 N1 1.6(7) . . . . ?
C15 C16 C17 C18 -179.3(5) . . . . ?
C16 C17 C18 C19 9.7(7) . . . . ?
C16 C17 C18 C20 129.9(5) . . . . ?
C16 C17 C18 C31 -110.9(5) . . . . ?
C17 N1 C13 C6 -177.5(4) . . . . ?
C17 N1 C13 C14 1.8(7) . . . . ?
C17 C18 C20 N5 75.9(6) . . . . ?
C17 C18 C20 C21 -109.6(6) . . . . ?
C17 C18 C31 N4 -67.5(6) . . . . ?
C17 C18 C31 C32 115.2(5) . . . . ?
C18 C20 C21 C22 -172.8(5) . . . . ?
C18 C31 C32 C33 176.3(5) . . . . ?
C19 C18 C20 N5 -162.7(5) . . . . ?
C19 C18 C20 C21 11.8(7) . . . . ?
C19 C18 C31 N4 171.3(4) . . . . ?
C19 C18 C31 C32 -5.9(7) . . . . ?
C20 N5 C23 C22 2.7(6) . . . . ?
C20 N5 C23 C24 -163.3(5) . . . . ?
C20 C18 C31 N4 52.6(6) . . . . ?
C20 C18 C31 C32 -124.7(5) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
C21 C22 C23 N5 -1.4(6) . . . . ?
C21 C22 C23 C24 164.8(5) . . . . ?
C22 C23 C24 N7 -166.3(5) . . . . ?
C23 N5 C20 C18 172.3(5) . . . . ?
C23 N5 C20 C21 -3.1(6) . . . . ?
C24 N7 C25 C26 -120.7(6) . . . . ?
C24 N7 C25 C30 119.6(6) . . . . ?
C25 N7 C24 C23 177.9(5) . . . . ?
C25 C26 C27 C28 52.3(10) . . . . ?
C26 C25 C30 C29 55.7(7) . . . . ?
C26 C27 C28 C29 -54.0(9) . . . . ?
C27 C28 C29 C30 57.8(9) . . . . ?
C28 C29 C30 C25 -59.3(8) . . . . ?
C30 C25 C26 C27 -52.9(8) . . . . ?
C31 N4 C34 C33 -2.0(6) . . . . ?
C31 N4 C34 C35 165.8(5) . . . . ?
C31 C18 C20 N5 -43.2(6) . . . . ?
C31 C18 C20 C21 131.4(5) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 N4 1.3(6) . . . . ?
C32 C33 C34 C35 -167.3(5) . . . . ?
C33 C34 C35 N6 163.3(5) . . . . ?
C34 N4 C31 C18 -175.7(4) . . . . ?
C34 N4 C31 C32 2.0(6) . . . . ?
C35 N6 C36 C37 90.2(6) . . . . ?
C35 N6 C36 C41 -146.9(5) . . . . ?
C36 N6 C35 C34 -176.2(5) . . . . ?
C36 C37 C38 C39 -56.7(8) . . . . ?
C37 C36 C41 C40 -55.8(7) . . . . ?
C37 C38 C39 C40 56.0(7) . . . . ?
C38 C39 C40 C41 -56.5(7) . . . . ?
C39 C40 C41 C36 56.0(7) . . . . ?
C41 C36 C37 C38 56.2(7) . . . . ?
_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_hlc_qpniotf2_mecn_ether_20240131_auto
_database_code_depnum_ccdc_archive 'CCDC 2366271'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
loop_
_audit_author_email
fout@tamu.edu
''
''
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H47 F3 N7 Ni O3 S, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C45 H50 F6 N8 Ni O6 S2'
_chemical_formula_weight         1035.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNiNOSF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   18.22020(10)
_cell_length_b                   21.21480(10)
_cell_length_c                   24.43120(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9443.59(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    62870
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.6750
_cell_measurement_theta_min      2.3720
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.103a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            91427
_diffrn_reflns_theta_full        80.08
_diffrn_reflns_theta_max         80.08
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 113.00   0.50    1.00    --  113.25-127.00 157.00  140
  2  ω     42.00 106.00   0.50    1.00    --  113.25 -95.00  30.00  128
  3  ω     44.00 111.00   0.50    1.00    --  113.25-125.00-120.00  134
  4  ω     44.00 111.00   0.50    1.00    --  113.25-125.00-180.00  134
  5  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00-120.00   66
  6  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00-150.00   66
  7  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00 -90.00   66
  8  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00 -30.00   66
  9  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00  30.00   66
 10  ω    -27.00  12.00   0.50    0.16    --   47.72 -19.00 150.00   78
 11  ω    -27.00  12.00   0.50    0.16    --   47.72 -19.00  90.00   78
 12  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00  60.00   66
 13  ω     42.00  75.00   0.50    1.00    --  113.25 -61.00  90.00   66
 14  ω    101.00 178.00   0.50    1.00    --  113.25  30.00  60.00  154
 15  ω     36.00 121.00   0.50    0.16    --   47.72  38.00  30.00  170
 16  ω    101.00 178.00   0.50    1.00    --  113.25  45.00-120.00  154
 17  ω    110.00 178.00   0.50    1.00    --  113.25  77.00-180.00  136
 18  ω     36.00 107.00   0.50    0.16    --   47.72  38.00-180.00  142
 19  ω    -87.00 -21.00   0.50    1.00    --  -91.75 127.00-127.00  132
 20  ω    -82.00 -22.00   0.50    1.00    --  -91.75 110.00 151.00  120
 21  ω    -49.00 -20.00   0.50    1.00    --  -91.75  45.00 150.00   58
 22  ω    -39.00  25.00   0.50    0.16    --  -47.72  38.00  90.00  128
 23  ω    -39.00  25.00   0.50    0.16    --  -47.72  38.00 -30.00  128
 24  ω   -166.00 -78.00   0.50    1.00    --  -91.75 -17.00-143.00  176
 25  ω   -119.00 -60.00   0.50    0.16    --  -47.72-144.00 -11.00  118
 26  ω   -118.00 -72.00   0.50    0.16    --  -47.72-127.00 157.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0094971000
_diffrn_orient_matrix_UB_12      -0.0699659000
_diffrn_orient_matrix_UB_13      -0.0152374000
_diffrn_orient_matrix_UB_21      -0.0159171000
_diffrn_orient_matrix_UB_22      -0.0188394000
_diffrn_orient_matrix_UB_23      0.0597439000
_diffrn_orient_matrix_UB_31      -0.0825065000
_diffrn_orient_matrix_UB_32      -0.0044872000
_diffrn_orient_matrix_UB_33      -0.0132651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_number_gt                9744
_reflns_number_total             10166
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0536P)²+10.9702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F5)=Sof(F6)=Sof(F4)=Sof(O9)=Sof(O8)=Sof(O7)=1-FVAR(1)
 Sof(F8)=Sof(F9)=Sof(F7)=Sof(O4)=Sof(O5)=Sof(O6)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C41(H41A,H41B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,
 H40B), C27(H27A,H27B), C30(H30A,H30B), C29(H29A,H29B), C26(H26A,H26B),
 C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N5(H5), C22(H22), C21(H21), C35(H35), C1(H1), C16(H16), C24(H24),
 C33(H33), C32(H32), C14(H14), C3(H3), C10(H10), C4(H4), C15(H15), C12(H12),
 C2(H2), C11(H11), C9(H9)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C19(H19A,H19B,H19C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.554880(15) 0.796138(12) 0.744064(11) 0.01513(8) Uani 1 1 d . . .
S1 S 0.47067(2) 0.927588(19) 0.675489(18) 0.02230(10) Uani 1 1 d . . .
F3 F 0.53088(8) 0.89828(6) 0.58177(5) 0.0387(3) Uani 1 1 d . . .
F2 F 0.52752(10) 0.99729(6) 0.59810(6) 0.0511(4) Uani 1 1 d . . .
F1 F 0.60581(7) 0.93789(8) 0.64026(6) 0.0506(4) Uani 1 1 d . . .
O2 O 0.40215(8) 0.92606(8) 0.64668(7) 0.0407(4) Uani 1 1 d . . .
O3 O 0.48078(10) 0.97888(6) 0.71295(6) 0.0373(4) Uani 1 1 d . . .
O1 O 0.49184(7) 0.86670(6) 0.69767(5) 0.0230(3) Uani 1 1 d . . .
N1 N 0.62591(8) 0.73123(7) 0.78205(6) 0.0178(3) Uani 1 1 d . . .
N6 N 0.48811(8) 0.79566(6) 0.81363(6) 0.0175(3) Uani 1 1 d . . .
N3 N 0.62720(8) 0.86652(7) 0.77219(6) 0.0211(3) Uani 1 1 d . . .
N7 N 0.39171(9) 0.93839(8) 0.85921(6) 0.0255(3) Uani 1 1 d . . .
H7 H 0.3855 0.9320 0.8945 0.031 Uiso 1 1 calc R . .
N4 N 0.48498(7) 0.72333(6) 0.72042(6) 0.0161(3) Uani 1 1 d . . .
N2 N 0.62771(8) 0.78826(6) 0.67810(6) 0.0184(3) Uani 1 1 d . . .
N5 N 0.37505(10) 0.74160(10) 0.59705(7) 0.0363(4) Uani 1 1 d . . .
H5 H 0.3657 0.7034 0.5850 0.044 Uiso 1 1 calc R . .
C31 C 0.48727(9) 0.74004(8) 0.83926(7) 0.0181(3) Uani 1 1 d . . .
C20 C 0.48435(9) 0.67386(8) 0.75435(7) 0.0174(3) Uani 1 1 d . . .
C23 C 0.44762(9) 0.70365(8) 0.67343(7) 0.0183(3) Uani 1 1 d . . .
C22 C 0.42814(9) 0.63946(8) 0.67860(7) 0.0221(3) Uani 1 1 d . . .
H22 H 0.4040 0.6143 0.6520 0.026 Uiso 1 1 calc R . .
C34 C 0.45357(9) 0.83816(8) 0.84922(7) 0.0194(3) Uani 1 1 d . . .
C17 C 0.59782(9) 0.68118(8) 0.80876(7) 0.0191(3) Uani 1 1 d . . .
C21 C 0.45099(10) 0.62049(8) 0.72970(8) 0.0215(3) Uani 1 1 d . . .
H21 H 0.4455 0.5798 0.7454 0.026 Uiso 1 1 calc R . .
C35 C 0.42953(9) 0.89657(8) 0.83094(7) 0.0206(3) Uani 1 1 d . . .
H35 H 0.4416 0.9075 0.7943 0.025 Uiso 1 1 calc R . .
C18 C 0.51424(9) 0.67943(8) 0.81239(7) 0.0191(3) Uani 1 1 d . . .
C13 C 0.69902(9) 0.73648(8) 0.77590(7) 0.0213(3) Uani 1 1 d . . .
C1 C 0.60335(10) 0.78306(8) 0.62656(7) 0.0210(3) Uani 1 1 d . . .
H1 H 0.5523 0.7768 0.6209 0.025 Uiso 1 1 calc R . .
C5 C 0.70054(10) 0.79432(8) 0.68644(8) 0.0215(3) Uani 1 1 d . . .
C16 C 0.64270(11) 0.63435(9) 0.83047(7) 0.0252(4) Uani 1 1 d . . .
H16 H 0.6221 0.5995 0.8494 0.030 Uiso 1 1 calc R . .
C6 C 0.72803(10) 0.79521(9) 0.74606(8) 0.0235(4) Uani 1 1 d . . .
C8 C 0.69955(10) 0.85462(9) 0.77520(7) 0.0232(4) Uani 1 1 d . . .
C24 C 0.41994(9) 0.74943(9) 0.63797(7) 0.0236(3) Uani 1 1 d . . .
H24 H 0.4358 0.7914 0.6445 0.028 Uiso 1 1 calc R . .
C33 C 0.43510(10) 0.80668(9) 0.89878(7) 0.0232(4) Uani 1 1 d . . .
H33 H 0.4125 0.8248 0.9301 0.028 Uiso 1 1 calc R . .
C32 C 0.45628(10) 0.74518(9) 0.89245(7) 0.0237(4) Uani 1 1 d . . .
H32 H 0.4512 0.7123 0.9186 0.028 Uiso 1 1 calc R . .
C14 C 0.74639(10) 0.69061(9) 0.79635(8) 0.0262(4) Uani 1 1 d . . .
H14 H 0.7979 0.6944 0.7913 0.031 Uiso 1 1 calc R . .
C37 C 0.27650(12) 0.98790(10) 0.83067(9) 0.0320(4) Uani 1 1 d . . .
H37A H 0.2560 0.9810 0.8677 0.038 Uiso 1 1 calc R . .
H37B H 0.2647 0.9505 0.8080 0.038 Uiso 1 1 calc R . .
C3 C 0.72240(11) 0.79550(10) 0.58932(8) 0.0307(4) Uani 1 1 d . . .
H3 H 0.7549 0.7996 0.5591 0.037 Uiso 1 1 calc R . .
C7 C 0.81225(10) 0.79505(11) 0.74673(9) 0.0335(5) Uani 1 1 d . . .
H7A H 0.8296 0.7923 0.7846 0.050 Uiso 1 1 calc R . .
H7B H 0.8305 0.8340 0.7301 0.050 Uiso 1 1 calc R . .
H7C H 0.8304 0.7587 0.7260 0.050 Uiso 1 1 calc R . .
C10 C 0.71880(13) 0.94828(10) 0.82889(9) 0.0369(5) Uani 1 1 d . . .
H10 H 0.7501 0.9752 0.8494 0.044 Uiso 1 1 calc R . .
C41 C 0.38022(13) 1.05368(10) 0.86720(9) 0.0366(5) Uani 1 1 d . . .
H41A H 0.4342 1.0588 0.8671 0.044 Uiso 1 1 calc R . .
H41B H 0.3640 1.0487 0.9056 0.044 Uiso 1 1 calc R . .
C38 C 0.24109(14) 1.04658(10) 0.80522(10) 0.0413(5) Uani 1 1 d . . .
H38A H 0.2579 1.0512 0.7669 0.050 Uiso 1 1 calc R . .
H38B H 0.1871 1.0416 0.8049 0.050 Uiso 1 1 calc R . .
C39 C 0.26132(16) 1.10510(11) 0.83739(10) 0.0471(6) Uani 1 1 d . . .
H39A H 0.2395 1.1025 0.8744 0.057 Uiso 1 1 calc R . .
H39B H 0.2406 1.1426 0.8189 0.057 Uiso 1 1 calc R . .
C40 C 0.34427(17) 1.11260(10) 0.84241(11) 0.0486(6) Uani 1 1 d . . .
H40A H 0.3553 1.1495 0.8658 0.058 Uiso 1 1 calc R . .
H40B H 0.3654 1.1206 0.8057 0.058 Uiso 1 1 calc R . .
C27 C 0.33454(18) 0.86416(15) 0.48730(11) 0.0548(7) Uani 1 1 d . . .
H27A H 0.3523 0.8678 0.4491 0.066 Uiso 1 1 calc R . .
H27B H 0.3493 0.9028 0.5072 0.066 Uiso 1 1 calc R . .
C30 C 0.25853(14) 0.78932(12) 0.57133(10) 0.0445(5) Uani 1 1 d . . .
H30A H 0.2415 0.7861 0.6097 0.053 Uiso 1 1 calc R . .
H30B H 0.2451 0.7498 0.5523 0.053 Uiso 1 1 calc R . .
C25 C 0.33929(13) 0.79713(12) 0.57044(10) 0.0398(5) Uani 1 1 d . . .
H25 H 0.3514 0.8352 0.5929 0.048 Uiso 1 1 calc R . .
C29 C 0.22068(16) 0.84519(16) 0.54338(12) 0.0582(7) Uani 1 1 d . . .
H29A H 0.1674 0.8364 0.5411 0.070 Uiso 1 1 calc R . .
H29B H 0.2272 0.8832 0.5664 0.070 Uiso 1 1 calc R . .
C26 C 0.36994(17) 0.80759(14) 0.51402(11) 0.0532(7) Uani 1 1 d . . .
H26A H 0.3611 0.7697 0.4913 0.064 Uiso 1 1 calc R . .
H26B H 0.4236 0.8143 0.5164 0.064 Uiso 1 1 calc R . .
C28 C 0.24885(19) 0.85903(16) 0.48718(12) 0.0624(8) Uani 1 1 d . . .
H28A H 0.2275 0.8991 0.4739 0.075 Uiso 1 1 calc R . .
H28B H 0.2335 0.8251 0.4619 0.075 Uiso 1 1 calc R . .
C4 C 0.74890(10) 0.79872(9) 0.64250(8) 0.0284(4) Uani 1 1 d . . .
H4 H 0.8000 0.8039 0.6489 0.034 Uiso 1 1 calc R . .
C15 C 0.71751(11) 0.63946(9) 0.82403(8) 0.0285(4) Uani 1 1 d . . .
H15 H 0.7491 0.6080 0.8385 0.034 Uiso 1 1 calc R . .
C19 C 0.48751(11) 0.62276(8) 0.84603(8) 0.0259(4) Uani 1 1 d . . .
H19A H 0.5084 0.6249 0.8829 0.039 Uiso 1 1 calc R . .
H19B H 0.5032 0.5836 0.8282 0.039 Uiso 1 1 calc R . .
H19C H 0.4338 0.6236 0.8484 0.039 Uiso 1 1 calc R . .
C36 C 0.35947(11) 0.99525(9) 0.83460(8) 0.0257(4) Uani 1 1 d . . .
H36 H 0.3795 0.9999 0.7967 0.031 Uiso 1 1 calc R . .
C42 C 0.53758(12) 0.94144(9) 0.62093(8) 0.0293(4) Uani 1 1 d . . .
C12 C 0.60172(11) 0.91988(8) 0.79476(8) 0.0261(4) Uani 1 1 d . . .
H12 H 0.5511 0.9295 0.7906 0.031 Uiso 1 1 calc R . .
C2 C 0.64852(11) 0.78631(9) 0.58096(8) 0.0268(4) Uani 1 1 d . . .
H2 H 0.6290 0.7823 0.5451 0.032 Uiso 1 1 calc R . .
C11 C 0.64514(13) 0.96178(9) 0.82387(9) 0.0335(4) Uani 1 1 d . . .
H11 H 0.6247 0.9986 0.8399 0.040 Uiso 1 1 calc R . .
C9 C 0.74650(11) 0.89497(10) 0.80367(9) 0.0317(4) Uani 1 1 d . . .
H9 H 0.7975 0.8858 0.8057 0.038 Uiso 1 1 calc R . .
S2 S 0.31806(3) 0.57486(3) 0.522068(19) 0.03194(12) Uani 1 1 d . . .
F5 F 0.20053(19) 0.57611(19) 0.46663(16) 0.0492(9) Uani 0.449(3) 1 d P A 2
F8 F 0.1844(2) 0.62032(18) 0.52082(17) 0.0606(11) Uani 0.551(3) 1 d P A 1
F9 F 0.19076(17) 0.5346(2) 0.47529(12) 0.0626(10) Uani 0.551(3) 1 d P A 1
F6 F 0.2161(3) 0.5022(2) 0.5221(3) 0.112(3) Uani 0.449(3) 1 d P A 2
F4 F 0.1861(3) 0.5957(5) 0.5493(3) 0.131(4) Uani 0.449(3) 1 d P A 2
F7 F 0.18814(13) 0.53382(14) 0.56330(10) 0.0365(6) Uani 0.551(3) 1 d P A 1
O4 O 0.33285(15) 0.59918(14) 0.47129(10) 0.0332(7) Uani 0.551(3) 1 d P A 1
O9 O 0.35636(19) 0.55296(18) 0.47480(13) 0.0350(9) Uani 0.449(3) 1 d P A 2
O8 O 0.3247(2) 0.64956(15) 0.52067(15) 0.0384(9) Uani 0.449(3) 1 d P A 2
O5 O 0.3367(2) 0.50481(16) 0.52575(18) 0.0632(12) Uani 0.551(3) 1 d P A 1
O7 O 0.3438(2) 0.5545(2) 0.57314(14) 0.0417(10) Uani 0.449(3) 1 d P A 2
O6 O 0.32683(19) 0.6054(2) 0.56993(13) 0.0587(12) Uani 0.551(3) 1 d P A 1
C43 C 0.21917(14) 0.56333(12) 0.51782(9) 0.0411(5) Uani 1 1 d . A .
N8 N 0.47516(15) 0.31481(19) 0.46324(12) 0.0803(10) Uani 1 1 d . . .
C45 C 0.47153(15) 0.36043(18) 0.48734(12) 0.0586(8) Uani 1 1 d . . .
C44 C 0.4671(2) 0.41803(18) 0.51968(19) 0.0825(11) Uani 1 1 d . . .
H44A H 0.4241 0.4425 0.5083 0.124 Uiso 1 1 calc R . .
H44B H 0.5116 0.4431 0.5140 0.124 Uiso 1 1 calc R . .
H44C H 0.4627 0.4072 0.5585 0.124 Uiso 1 1 calc R . .


_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 O1 2.2011(12) . ?
Ni1 N1 2.1053(14) . ?
Ni1 N6 2.0902(14) . ?
Ni1 N3 2.1066(15) . ?
Ni1 N4 2.0836(14) . ?
Ni1 N2 2.0942(14) . ?
S1 O2 1.4335(16) . ?
S1 O3 1.4337(15) . ?
S1 O1 1.4529(12) . ?
S1 C42 1.830(2) . ?
F3 C42 1.330(2) . ?
F2 C42 1.322(2) . ?
F1 C42 1.332(3) . ?
N1 C17 1.347(2) . ?
N1 C13 1.345(2) . ?
N6 C31 1.336(2) . ?
N6 C34 1.402(2) . ?
N3 C8 1.344(2) . ?
N3 C12 1.342(2) . ?
N7 H7 0.8800 . ?
N7 C35 1.319(2) . ?
N7 C36 1.470(2) . ?
N4 C20 1.337(2) . ?
N4 C23 1.398(2) . ?
N2 C1 1.340(2) . ?
N2 C5 1.349(2) . ?
N5 H5 0.8800 . ?
N5 C24 1.302(2) . ?
N5 C25 1.495(3) . ?
C31 C18 1.525(2) . ?
C31 C32 1.421(2) . ?
C20 C21 1.419(2) . ?
C20 C18 1.523(2) . ?
C23 C22 1.413(2) . ?
C23 C24 1.396(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C34 C35 1.388(2) . ?
C34 C33 1.423(2) . ?
C17 C18 1.526(2) . ?
C17 C16 1.392(2) . ?
C21 H21 0.9500 . ?
C35 H35 0.9500 . ?
C18 C19 1.536(2) . ?
C13 C6 1.537(2) . ?
C13 C14 1.393(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C5 C6 1.540(3) . ?
C5 C4 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.376(3) . ?
C6 C8 1.538(3) . ?
C6 C7 1.535(3) . ?
C8 C9 1.396(3) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.369(3) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.534(3) . ?
C37 C36 1.523(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C2 1.375(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C10 C9 1.383(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.536(3) . ?
C41 C36 1.521(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.511(4) . ?
C27 C28 1.565(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C25 1.481(3) . ?
C30 C29 1.532(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.504(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.495(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36 1.0000 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
S2 O4 1.370(2) . ?
S2 O9 1.427(3) . ?
S2 O8 1.590(3) . ?
S2 O5 1.527(3) . ?
S2 O7 1.401(3) . ?
S2 O6 1.346(3) . ?
S2 C43 1.821(3) . ?
F5 C43 1.324(4) . ?
F8 C43 1.367(4) . ?
F9 C43 1.311(4) . ?
F6 C43 1.302(5) . ?
F4 C43 1.193(6) . ?
F7 C43 1.395(3) . ?
N8 C45 1.135(5) . ?
C45 C44 1.457(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 O1 173.02(5) . . ?
N1 Ni1 N3 86.29(6) . . ?
N6 Ni1 O1 96.79(5) . . ?
N6 Ni1 N1 89.79(6) . . ?
N6 Ni1 N3 95.87(6) . . ?
N6 Ni1 N2 173.79(6) . . ?
N3 Ni1 O1 90.70(5) . . ?
N4 Ni1 O1 92.44(5) . . ?
N4 Ni1 N1 90.75(5) . . ?
N4 Ni1 N6 82.30(5) . . ?
N4 Ni1 N3 176.53(6) . . ?
N4 Ni1 N2 96.59(5) . . ?
N2 Ni1 O1 89.35(5) . . ?
N2 Ni1 N1 84.12(6) . . ?
N2 Ni1 N3 84.91(6) . . ?
O2 S1 O3 116.26(10) . . ?
O2 S1 O1 113.22(9) . . ?
O2 S1 C42 103.08(10) . . ?
O3 S1 O1 113.74(8) . . ?
O3 S1 C42 104.91(9) . . ?
O1 S1 C42 103.74(8) . . ?
S1 O1 Ni1 159.27(8) . . ?
C17 N1 Ni1 119.70(11) . . ?
C13 N1 Ni1 120.36(12) . . ?
C13 N1 C17 119.70(15) . . ?
C31 N6 Ni1 113.08(11) . . ?
C31 N6 C34 105.80(14) . . ?
C34 N6 Ni1 139.69(11) . . ?
C8 N3 Ni1 119.87(12) . . ?
C12 N3 Ni1 121.03(12) . . ?
C12 N3 C8 118.38(16) . . ?
C35 N7 H7 118.4 . . ?
C35 N7 C36 123.14(15) . . ?
C36 N7 H7 118.4 . . ?
C20 N4 Ni1 114.53(11) . . ?
C20 N4 C23 105.69(14) . . ?
C23 N4 Ni1 138.27(11) . . ?
C1 N2 Ni1 121.33(12) . . ?
C1 N2 C5 118.41(15) . . ?
C5 N2 Ni1 119.97(12) . . ?
C24 N5 H5 119.8 . . ?
C24 N5 C25 120.5(2) . . ?
C25 N5 H5 119.8 . . ?
N6 C31 C18 122.64(14) . . ?
N6 C31 C32 111.42(15) . . ?
C32 C31 C18 125.91(15) . . ?
N4 C20 C21 111.51(15) . . ?
N4 C20 C18 120.85(14) . . ?
C21 C20 C18 127.59(15) . . ?
N4 C23 C22 109.66(15) . . ?
C24 C23 N4 118.54(15) . . ?
C24 C23 C22 129.44(16) . . ?
C23 C22 H22 126.7 . . ?
C21 C22 C23 106.68(15) . . ?
C21 C22 H22 126.7 . . ?
N6 C34 C33 109.39(15) . . ?
C35 C34 N6 121.08(15) . . ?
C35 C34 C33 128.18(16) . . ?
N1 C17 C18 115.24(14) . . ?
N1 C17 C16 121.60(16) . . ?
C16 C17 C18 123.15(16) . . ?
C20 C21 H21 126.8 . . ?
C22 C21 C20 106.33(15) . . ?
C22 C21 H21 126.8 . . ?
N7 C35 C34 126.66(16) . . ?
N7 C35 H35 116.7 . . ?
C34 C35 H35 116.7 . . ?
C31 C18 C17 109.03(14) . . ?
C31 C18 C19 109.11(14) . . ?
C20 C18 C31 110.54(13) . . ?
C20 C18 C17 107.74(13) . . ?
C20 C18 C19 108.91(14) . . ?
C17 C18 C19 111.51(14) . . ?
N1 C13 C6 117.42(15) . . ?
N1 C13 C14 121.04(17) . . ?
C14 C13 C6 121.54(16) . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C2 123.66(17) . . ?
C2 C1 H1 118.2 . . ?
N2 C5 C6 117.64(15) . . ?
N2 C5 C4 120.84(17) . . ?
C4 C5 C6 121.51(16) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.81(17) . . ?
C15 C16 H16 120.6 . . ?
C13 C6 C5 109.07(14) . . ?
C13 C6 C8 109.19(15) . . ?
C8 C6 C5 109.76(14) . . ?
C7 C6 C13 109.68(15) . . ?
C7 C6 C5 109.59(16) . . ?
C7 C6 C8 109.53(16) . . ?
N3 C8 C6 117.36(15) . . ?
N3 C8 C9 120.86(18) . . ?
C9 C8 C6 121.77(17) . . ?
N5 C24 C23 127.93(19) . . ?
N5 C24 H24 116.0 . . ?
C23 C24 H24 116.0 . . ?
C34 C33 H33 126.7 . . ?
C32 C33 C34 106.53(15) . . ?
C32 C33 H33 126.7 . . ?
C31 C32 H32 126.6 . . ?
C33 C32 C31 106.77(16) . . ?
C33 C32 H32 126.6 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.19(18) . . ?
C15 C14 H14 120.4 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.10(18) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.11(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.05(18) . . ?
C9 C10 H10 120.5 . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 C40 110.54(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.64(19) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C38 C39 C40 111.63(19) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 C41 111.69(19) . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
H27A C27 H27B 107.9 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H30A C30 H30B 108.1 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 C29 110.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
N5 C25 H25 107.5 . . ?
N5 C25 C26 110.68(19) . . ?
C30 C25 N5 109.8(2) . . ?
C30 C25 H25 107.5 . . ?
C30 C25 C26 113.5(2) . . ?
C26 C25 H25 107.5 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C28 C29 C30 114.0(2) . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 C27 110.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 C27 110.8(2) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.90(18) . . ?
C3 C4 H4 120.0 . . ?
C16 C15 C14 119.65(17) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C36 C37 109.78(16) . . ?
N7 C36 C41 110.81(17) . . ?
N7 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C41 C36 C37 111.30(16) . . ?
C41 C36 H36 108.3 . . ?
F3 C42 S1 110.62(14) . . ?
F3 C42 F1 107.57(17) . . ?
F2 C42 S1 111.02(14) . . ?
F2 C42 F3 107.50(17) . . ?
F2 C42 F1 109.24(18) . . ?
F1 C42 S1 110.76(14) . . ?
N3 C12 H12 118.2 . . ?
N3 C12 C11 123.66(19) . . ?
C11 C12 H12 118.2 . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 117.95(18) . . ?
C3 C2 H2 121.0 . . ?
C10 C11 C12 117.9(2) . . ?
C10 C11 H11 121.0 . . ?
C12 C11 H11 121.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
O4 S2 O9 45.07(18) . . ?
O4 S2 O8 65.81(19) . . ?
O4 S2 O5 112.1(2) . . ?
O4 S2 O7 148.9(2) . . ?
O4 S2 C43 101.16(14) . . ?
O9 S2 O8 105.7(2) . . ?
O9 S2 O5 67.8(2) . . ?
O9 S2 C43 113.20(16) . . ?
O8 S2 C43 102.00(16) . . ?
O5 S2 O8 162.6(2) . . ?
O5 S2 C43 95.35(17) . . ?
O7 S2 O9 117.2(2) . . ?
O7 S2 O8 107.5(2) . . ?
O7 S2 O5 64.7(2) . . ?
O7 S2 C43 109.88(18) . . ?
O6 S2 O4 125.6(2) . . ?
O6 S2 O9 143.3(2) . . ?
O6 S2 O8 62.0(2) . . ?
O6 S2 O5 113.0(3) . . ?
O6 S2 O7 48.3(2) . . ?
O6 S2 C43 103.38(17) . . ?
F5 C43 S2 106.3(2) . . ?
F5 C43 F8 75.6(3) . . ?
F5 C43 F7 137.8(3) . . ?
F8 C43 S2 109.7(2) . . ?
F8 C43 F7 99.6(2) . . ?
F9 C43 S2 119.9(2) . . ?
F9 C43 F5 41.0(2) . . ?
F9 C43 F8 105.7(3) . . ?
F9 C43 F7 105.2(3) . . ?
F6 C43 S2 99.9(3) . . ?
F6 C43 F5 105.6(4) . . ?
F6 C43 F8 149.0(4) . . ?
F6 C43 F9 65.4(3) . . ?
F6 C43 F7 58.1(4) . . ?
F4 C43 S2 112.7(3) . . ?
F4 C43 F5 111.1(6) . . ?
F4 C43 F8 39.0(5) . . ?
F4 C43 F9 125.3(4) . . ?
F4 C43 F6 120.0(6) . . ?
F4 C43 F7 62.7(5) . . ?
F7 C43 S2 114.57(18) . . ?
N8 C45 C44 178.4(4) . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 N1 C17 C18 -4.50(19) . . . . ?
Ni1 N1 C17 C16 174.52(13) . . . . ?
Ni1 N1 C13 C6 6.8(2) . . . . ?
Ni1 N1 C13 C14 -173.81(13) . . . . ?
Ni1 N6 C31 C18 -15.9(2) . . . . ?
Ni1 N6 C31 C32 166.09(11) . . . . ?
Ni1 N6 C34 C35 30.8(3) . . . . ?
Ni1 N6 C34 C33 -161.46(14) . . . . ?
Ni1 N3 C8 C6 13.2(2) . . . . ?
Ni1 N3 C8 C9 -166.92(14) . . . . ?
Ni1 N3 C12 C11 166.33(15) . . . . ?
Ni1 N4 C20 C21 -165.28(11) . . . . ?
Ni1 N4 C20 C18 16.98(19) . . . . ?
Ni1 N4 C23 C22 160.85(13) . . . . ?
Ni1 N4 C23 C24 -34.9(2) . . . . ?
Ni1 N2 C1 C2 170.92(14) . . . . ?
Ni1 N2 C5 C6 10.6(2) . . . . ?
Ni1 N2 C5 C4 -170.29(14) . . . . ?
O2 S1 O1 Ni1 -173.4(2) . . . . ?
O2 S1 C42 F3 -54.58(16) . . . . ?
O2 S1 C42 F2 64.69(17) . . . . ?
O2 S1 C42 F1 -173.76(14) . . . . ?
O3 S1 O1 Ni1 -37.8(3) . . . . ?
O3 S1 C42 F3 -176.71(14) . . . . ?
O3 S1 C42 F2 -57.45(17) . . . . ?
O3 S1 C42 F1 64.10(16) . . . . ?
O1 Ni1 N1 C17 -154.7(4) . . . . ?
O1 Ni1 N1 C13 19.7(5) . . . . ?
O1 Ni1 N6 C31 149.82(12) . . . . ?
O1 Ni1 N6 C34 -46.46(18) . . . . ?
O1 Ni1 N3 C8 -139.73(13) . . . . ?
O1 Ni1 N3 C12 50.16(14) . . . . ?
O1 Ni1 N4 C20 -156.06(11) . . . . ?
O1 Ni1 N4 C23 40.52(16) . . . . ?
O1 Ni1 N2 C1 -45.85(13) . . . . ?
O1 Ni1 N2 C5 127.90(13) . . . . ?
O1 S1 C42 F3 63.69(16) . . . . ?
O1 S1 C42 F2 -177.05(15) . . . . ?
O1 S1 C42 F1 -55.50(15) . . . . ?
N1 Ni1 O1 S1 -63.5(5) . . . . ?
N1 Ni1 N6 C31 -32.51(12) . . . . ?
N1 Ni1 N6 C34 131.20(18) . . . . ?
N1 Ni1 N3 C8 33.97(13) . . . . ?
N1 Ni1 N3 C12 -136.14(14) . . . . ?
N1 Ni1 N4 C20 30.15(12) . . . . ?
N1 Ni1 N4 C23 -133.27(16) . . . . ?
N1 Ni1 N2 C1 136.60(13) . . . . ?
N1 Ni1 N2 C5 -49.65(13) . . . . ?
N1 C17 C18 C31 -56.46(18) . . . . ?
N1 C17 C18 C20 63.54(18) . . . . ?
N1 C17 C18 C19 -177.00(14) . . . . ?
N1 C17 C16 C15 -0.4(3) . . . . ?
N1 C13 C6 C5 -64.0(2) . . . . ?
N1 C13 C6 C8 56.0(2) . . . . ?
N1 C13 C6 C7 175.99(16) . . . . ?
N1 C13 C14 C15 -0.9(3) . . . . ?
N6 Ni1 O1 S1 96.9(2) . . . . ?
N6 Ni1 N1 C17 44.74(13) . . . . ?
N6 Ni1 N1 C13 -140.88(13) . . . . ?
N6 Ni1 N3 C8 123.37(13) . . . . ?
N6 Ni1 N3 C12 -46.74(14) . . . . ?
N6 Ni1 N4 C20 -59.53(12) . . . . ?
N6 Ni1 N4 C23 137.05(17) . . . . ?
N6 Ni1 N2 C1 125.9(5) . . . . ?
N6 Ni1 N2 C5 -60.3(6) . . . . ?
N6 C31 C18 C20 -45.5(2) . . . . ?
N6 C31 C18 C17 72.8(2) . . . . ?
N6 C31 C18 C19 -165.24(16) . . . . ?
N6 C31 C32 C33 2.0(2) . . . . ?
N6 C34 C35 N7 174.56(17) . . . . ?
N6 C34 C33 C32 -1.8(2) . . . . ?
N3 Ni1 O1 S1 0.9(2) . . . . ?
N3 Ni1 N1 C17 140.64(13) . . . . ?
N3 Ni1 N1 C13 -44.98(13) . . . . ?
N3 Ni1 N6 C31 -118.76(12) . . . . ?
N3 Ni1 N6 C34 44.95(18) . . . . ?
N3 Ni1 N4 C20 -1.2(10) . . . . ?
N3 Ni1 N4 C23 -164.6(9) . . . . ?
N3 Ni1 N2 C1 -136.61(13) . . . . ?
N3 Ni1 N2 C5 37.14(13) . . . . ?
N3 C8 C9 C10 -0.5(3) . . . . ?
N3 C12 C11 C10 1.3(3) . . . . ?
N4 Ni1 O1 S1 179.5(2) . . . . ?
N4 Ni1 N1 C17 -37.56(13) . . . . ?
N4 Ni1 N1 C13 136.82(13) . . . . ?
N4 Ni1 N6 C31 58.27(12) . . . . ?
N4 Ni1 N6 C34 -138.01(18) . . . . ?
N4 Ni1 N3 C8 65.4(10) . . . . ?
N4 Ni1 N3 C12 -104.7(9) . . . . ?
N4 Ni1 N2 C1 46.53(13) . . . . ?
N4 Ni1 N2 C5 -139.72(13) . . . . ?
N4 C20 C21 C22 -1.9(2) . . . . ?
N4 C20 C18 C31 44.6(2) . . . . ?
N4 C20 C18 C17 -74.40(18) . . . . ?
N4 C20 C18 C19 164.50(15) . . . . ?
N4 C23 C22 C21 2.36(19) . . . . ?
N4 C23 C24 N5 -169.04(18) . . . . ?
N2 Ni1 O1 S1 -84.0(2) . . . . ?
N2 Ni1 N1 C17 -134.11(13) . . . . ?
N2 Ni1 N1 C13 40.27(13) . . . . ?
N2 Ni1 N6 C31 -21.9(6) . . . . ?
N2 Ni1 N6 C34 141.8(5) . . . . ?
N2 Ni1 N3 C8 -50.45(13) . . . . ?
N2 Ni1 N3 C12 139.44(14) . . . . ?
N2 Ni1 N4 C20 114.31(12) . . . . ?
N2 Ni1 N4 C23 -49.10(17) . . . . ?
N2 C1 C2 C3 -0.1(3) . . . . ?
N2 C5 C6 C13 53.7(2) . . . . ?
N2 C5 C6 C8 -65.9(2) . . . . ?
N2 C5 C6 C7 173.81(16) . . . . ?
N2 C5 C4 C3 -1.4(3) . . . . ?
N5 C25 C26 C27 -179.3(2) . . . . ?
C31 N6 C34 C35 -164.77(16) . . . . ?
C31 N6 C34 C33 2.99(19) . . . . ?
C20 N4 C23 C22 -3.50(18) . . . . ?
C20 N4 C23 C24 160.74(15) . . . . ?
C23 N4 C20 C21 3.34(18) . . . . ?
C23 N4 C20 C18 -174.40(14) . . . . ?
C23 C22 C21 C20 -0.31(19) . . . . ?
C22 C23 C24 N5 -8.4(3) . . . . ?
C34 N6 C31 C18 174.94(15) . . . . ?
C34 N6 C31 C32 -3.05(19) . . . . ?
C34 C33 C32 C31 0.0(2) . . . . ?
C17 N1 C13 C6 -178.83(15) . . . . ?
C17 N1 C13 C14 0.6(3) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C21 C20 C18 C31 -132.70(17) . . . . ?
C21 C20 C18 C17 108.25(19) . . . . ?
C21 C20 C18 C19 -12.8(2) . . . . ?
C35 N7 C36 C37 107.1(2) . . . . ?
C35 N7 C36 C41 -129.54(19) . . . . ?
C35 C34 C33 C32 164.83(18) . . . . ?
C18 C31 C32 C33 -175.92(16) . . . . ?
C18 C20 C21 C22 175.60(16) . . . . ?
C18 C17 C16 C15 178.54(16) . . . . ?
C13 N1 C17 C18 -178.91(15) . . . . ?
C13 N1 C17 C16 0.1(2) . . . . ?
C13 C6 C8 N3 -68.3(2) . . . . ?
C13 C6 C8 C9 111.82(19) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C1 N2 C5 C6 -175.50(15) . . . . ?
C1 N2 C5 C4 3.6(3) . . . . ?
C5 N2 C1 C2 -2.9(3) . . . . ?
C5 C6 C8 N3 51.2(2) . . . . ?
C5 C6 C8 C9 -128.67(18) . . . . ?
C16 C17 C18 C31 124.54(17) . . . . ?
C16 C17 C18 C20 -115.45(18) . . . . ?
C16 C17 C18 C19 4.0(2) . . . . ?
C6 C13 C14 C15 178.45(17) . . . . ?
C6 C5 C4 C3 177.71(18) . . . . ?
C6 C8 C9 C10 179.37(18) . . . . ?
C8 N3 C12 C11 -3.9(3) . . . . ?
C24 N5 C25 C30 -124.2(2) . . . . ?
C24 N5 C25 C26 109.7(2) . . . . ?
C24 C23 C22 C21 -159.65(18) . . . . ?
C33 C34 C35 N7 9.3(3) . . . . ?
C32 C31 C18 C20 132.18(17) . . . . ?
C32 C31 C18 C17 -109.56(18) . . . . ?
C32 C31 C18 C19 12.4(2) . . . . ?
C14 C13 C6 C5 116.62(18) . . . . ?
C14 C13 C6 C8 -123.44(18) . . . . ?
C14 C13 C6 C7 -3.4(2) . . . . ?
C37 C38 C39 C40 55.3(3) . . . . ?
C7 C6 C8 N3 171.56(16) . . . . ?
C7 C6 C8 C9 -8.3(2) . . . . ?
C38 C37 C36 N7 179.89(17) . . . . ?
C38 C37 C36 C41 56.8(2) . . . . ?
C38 C39 C40 C41 -55.0(3) . . . . ?
C40 C41 C36 N7 -178.10(18) . . . . ?
C40 C41 C36 C37 -55.6(2) . . . . ?
C30 C25 C26 C27 56.7(3) . . . . ?
C30 C29 C28 C27 -50.8(4) . . . . ?
C25 N5 C24 C23 167.61(19) . . . . ?
C25 C30 C29 C28 52.4(3) . . . . ?
C29 C30 C25 N5 -179.0(2) . . . . ?
C29 C30 C25 C26 -54.6(3) . . . . ?
C26 C27 C28 C29 51.7(3) . . . . ?
C28 C27 C26 C25 -53.9(3) . . . . ?
C4 C5 C6 C13 -125.42(18) . . . . ?
C4 C5 C6 C8 115.00(19) . . . . ?
C4 C5 C6 C7 -5.3(2) . . . . ?
C4 C3 C2 C1 2.4(3) . . . . ?
C36 N7 C35 C34 -171.12(18) . . . . ?
C36 C37 C38 C39 -56.2(2) . . . . ?
C36 C41 C40 C39 54.7(3) . . . . ?
C42 S1 O1 Ni1 75.6(2) . . . . ?
C12 N3 C8 C6 -176.42(16) . . . . ?
C12 N3 C8 C9 3.4(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C11 C10 C9 C8 -2.1(3) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
O4 S2 C43 F5 6.4(3) . . . . ?
O4 S2 C43 F8 -73.7(3) . . . . ?
O4 S2 C43 F9 48.7(3) . . . . ?
O4 S2 C43 F6 115.9(4) . . . . ?
O4 S2 C43 F4 -115.6(7) . . . . ?
O4 S2 C43 F7 175.3(2) . . . . ?
O9 S2 C43 F5 -39.3(3) . . . . ?
O9 S2 C43 F8 -119.4(3) . . . . ?
O9 S2 C43 F9 3.0(4) . . . . ?
O9 S2 C43 F6 70.2(4) . . . . ?
O9 S2 C43 F4 -161.3(7) . . . . ?
O9 S2 C43 F7 129.6(3) . . . . ?
O8 S2 C43 F5 73.7(3) . . . . ?
O8 S2 C43 F8 -6.4(3) . . . . ?
O8 S2 C43 F9 116.0(3) . . . . ?
O8 S2 C43 F6 -176.7(4) . . . . ?
O8 S2 C43 F4 -48.2(7) . . . . ?
O8 S2 C43 F7 -117.4(3) . . . . ?
O5 S2 C43 F5 -107.4(3) . . . . ?
O5 S2 C43 F8 172.5(3) . . . . ?
O5 S2 C43 F9 -65.1(3) . . . . ?
O5 S2 C43 F6 2.1(4) . . . . ?
O5 S2 C43 F4 130.6(7) . . . . ?
O5 S2 C43 F7 61.5(3) . . . . ?
O7 S2 C43 F5 -172.4(3) . . . . ?
O7 S2 C43 F8 107.5(3) . . . . ?
O7 S2 C43 F9 -130.1(3) . . . . ?
O7 S2 C43 F6 -62.9(4) . . . . ?
O7 S2 C43 F4 65.6(7) . . . . ?
O7 S2 C43 F7 -3.5(3) . . . . ?
O6 S2 C43 F5 137.4(3) . . . . ?
O6 S2 C43 F8 57.3(3) . . . . ?
O6 S2 C43 F9 179.7(3) . . . . ?
O6 S2 C43 F6 -113.0(4) . . . . ?
O6 S2 C43 F4 15.5(7) . . . . ?
O6 S2 C43 F7 -53.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.680
####################################################################### 
# 
# 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_af_hlc_pi2ni_agotf
_database_code_depnum_ccdc_archive 'CCDC 2366274'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-06-28 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
fout@tamu.edu
nbhuv@mail.chem.tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H45 Ag N7 Ni, 1(C F3 O3 S)'
_chemical_formula_sum            'C42 H45 Ag F3 N7 Ni O3 S'
_chemical_formula_weight         951.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8971(10)
_cell_length_b                   15.1770(14)
_cell_length_c                   24.243(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.067(3)
_cell_angle_gamma                90
_cell_volume                     3920.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      70.284
_cell_measurement_theta_min      3.458
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.597
_exptl_absorpt_coefficient_mu    5.647
_exptl_absorpt_correction_T_max  0.3841
_exptl_absorpt_correction_T_min  0.2705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0810 before and 0.0579 after correction. 
The Ratio of minimum to maximum transmission is 0.7042. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            54684
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.374
_diffrn_reflns_theta_min         3.458
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Venture (Photon 3)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker Venture Cu-IuS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                7261
_reflns_number_total             7470
_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 V8.40B (?, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     1025
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.036
_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)+(0.0756P)²+11.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1327
_refine_special_details          
;
Compound crystallized in P21/n. Thermal ellipsoids 
and residual electron density peaks near the 
triflate counterion suggested disorder which was 
initially modeled between two positions. Additional 
residual electron density peaks near the disordered 
triflate suggested further disorder. For the final 
least squares refinement, the triflate was modeled 
with a three-fold disorder with an occupancy ratio 
of 0.50:0.25:0.25. 

Also, elongated thermal ellipsoids cyclohexyl group 
[C1-C6] suggested disorder which was modeled between 
two positions with an occupancy ratio of 0.83

Appropriate restraints and constraints were added 
to keep the bond distances, angles, and thermal 
ellipsoids meaningful. 

Additional minor residual electron density peaks near the 
disordered triflate and the [C1-C6] groups suggested 
possible further disorder. The latter was not modeled - 
point of diminishing returns. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5C-F8C \\sim C5C-F7C \\sim C5C-F6C
 with sigma of 0.02
 F8C-F7C \\sim F7C-F6C \\sim F6C-F8C
 with sigma of 0.04
 S1C-F8C \\sim S1C-F7C \\sim S1C-F6C
 with sigma of 0.04
 S1C-O3C \\sim S1C-O2C \\sim S1C-O4C
 with sigma of 0.02
 O3C-O2C \\sim O2C-O4C \\sim O3C-O4C
 with sigma of 0.04
 C5C-O3C \\sim C5C-O2C \\sim C5C-O4C
 with sigma of 0.04
 C14C-F16C \\sim C14C-F15C \\sim C14C-F17C
 with sigma of 0.02
 F16C-F15C \\sim F15C-F17C \\sim F17C-F16C
 with sigma of 0.04
 S10C-F16C \\sim S10C-F15C \\sim S10C-F17C
 with sigma of 0.04
 S10C-O11C \\sim S10C-O13C \\sim S10C-O12C
 with sigma of 0.02
 O11C-O13C \\sim O13C-O12C \\sim O11C-O12C
 with sigma of 0.04
 C14C-O11C \\sim C14C-O13C \\sim C14C-O12C
 with sigma of 0.04
 C25C-F28C \\sim C25C-F26C \\sim C25C-F27C
 with sigma of 0.02
 F28C-F26C \\sim F26C-F27C \\sim F27C-F28C
 with sigma of 0.04
 S21C-F28C \\sim S21C-F26C \\sim S21C-F27C
 with sigma of 0.04
 S21C-O22C \\sim S21C-O23C \\sim S21C-O24C
 with sigma of 0.02
 O22C-O23C \\sim O23C-O24C \\sim O22C-O24C
 with sigma of 0.04
 C25C-O22C \\sim C25C-O23C \\sim C25C-O24C
 with sigma of 0.04
 C4-C5 \\sim C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4
 with sigma of 0.02
 C4-C2 \\sim C6-C2 \\sim C5-C3 \\sim C5-C1 \\sim C1-C3 \\sim C4-C6
 with sigma of 0.04
 C1A-C2A \\sim C2A-C3A \\sim C3A-C4A \\sim C4A-C5A \\sim C5A-C6A \\sim C6A-C1A
 with sigma of 0.02
 C1A-C5A \\sim C3A-C5A \\sim C2A-C6A \\sim C2A-C4A \\sim C4A-C6A \\sim C1A-C3A
 with sigma of 0.04
 N7-C1 \\sim N7-C1A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
S1C \\sim F6C \\sim F7C \\sim F8C \\sim O2C \\sim O3C \\sim O4C \\sim C5C \\sim
S21C \\sim F26C \\sim F27C \\sim F28C \\sim O22C \\sim O23C \\sim O24C \\sim
C25C \\sim S10C \\sim F15C \\sim F16C \\sim F17C \\sim O11C \\sim O12C \\sim
O13C \\sim C14C: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1A \\sim C2A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(S10C) = Uanis(O13C)
4. Rigid body (RIGU) restrains
 S1C, F6C, F7C, F8C, O2C, O3C, O4C, C5C, S21C, F26C, F27C, F28C, O22C, O23C,
 O24C, C25C, S10C, F15C, F16C, F17C, O11C, O12C, O13C, C14C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2, C3, C4, C5, C6, C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 1*[Sof(C5C)+Sof(S1C)+Sof(F6C)+Sof(F7C)+Sof(F8C)+Sof(O2C)+Sof(O3C)+Sof(O4C)]+1*
 [Sof(C25C)+Sof(S21C)+Sof(F26C)+Sof(F27C)+Sof(F28C)+Sof(O22C)+Sof(O23C)+
 Sof(O24C)]+1*[Sof(C14C)+Sof(S10C)+Sof(F15C)+Sof(F16C)+Sof(F17C)+Sof(O11C)+
 Sof(O12C)+Sof(O13C)]=1 with esd of 0.0001
 Sof(C5C)=Sof(S1C)=Sof(F6C)=Sof(F7C)=Sof(F8C)=Sof(O2C)=Sof(O3C)=Sof(O4C)=FVAR(1)
 Sof(C14C)=Sof(S10C)=Sof(F15C)=Sof(F16C)=Sof(F17C)=Sof(O11C)=Sof(O12C)=
 Sof(O13C)=FVAR(2)
 Sof(C25C)=Sof(S21C)=Sof(F26C)=Sof(F27C)=Sof(F28C)=Sof(O22C)=Sof(O23C)=
 Sof(O24C)=FVAR(3)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=1-FVAR(4)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(4)
6.a Free rotating group:
 C4(C1,C2,C3,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A), C5C(S1C,F6C,F7C,F8C,O2C,O3C,
 O4C), C25C(S21C,F26C,F27C,F28C,O22C,O23C,O24C), C14C(S10C,F15C,F16C,F17C,O11C,
 O12C,O13C)
6.b Ternary CH refined with riding coordinates:
 C7(H7), C1(H1), C1A(H1A)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C4(H4A,H4B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C2A(H2AA,
 H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C6A(H6AA,H6AB)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C26(H26),
 C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41)
6.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.65892(2) 0.42859(2) 0.42297(2) 0.02563(11) Uani 1 1 d . . . . .
Ni1 Ni 0.63810(5) 0.45541(3) 0.30433(2) 0.01363(14) Uani 1 1 d . . . . .
N1 N 0.5743(2) 0.47320(17) 0.21973(11) 0.0148(5) Uani 1 1 d . . . . .
N2 N 0.7740(2) 0.55009(18) 0.29810(12) 0.0174(5) Uani 1 1 d . . . . .
N3 N 0.7713(2) 0.36750(18) 0.28557(12) 0.0175(5) Uani 1 1 d . . . . .
N4 N 0.5113(3) 0.54167(18) 0.32588(11) 0.0169(5) Uani 1 1 d . . . . .
N5 N 0.4997(2) 0.36544(17) 0.30997(11) 0.0153(5) Uani 1 1 d . . . . .
N6 N 0.6637(3) 0.5642(2) 0.44427(13) 0.0227(6) Uani 1 1 d . . . . .
N7 N 0.6458(3) 0.2894(2) 0.41937(12) 0.0232(6) Uani 1 1 d D . . . .
C7 C 0.7322(3) 0.5886(3) 0.50139(15) 0.0249(7) Uani 1 1 d . . . . .
H7 H 0.729406 0.654128 0.505123 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8690(4) 0.5601(3) 0.51091(16) 0.0317(9) Uani 1 1 d . . . . .
H8A H 0.910484 0.590799 0.483714 0.038 Uiso 1 1 calc R U . . .
H8B H 0.873534 0.495948 0.504357 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9378(4) 0.5820(4) 0.57140(18) 0.0418(11) Uani 1 1 d . . . . .
H9A H 1.025509 0.560699 0.577362 0.050 Uiso 1 1 calc R U . . .
H9B H 0.939902 0.646653 0.576778 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8727(5) 0.5390(4) 0.61484(18) 0.0457(11) Uani 1 1 d . . . . .
H10A H 0.876795 0.474073 0.611645 0.055 Uiso 1 1 calc R U . . .
H10B H 0.916699 0.555888 0.653341 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7368(5) 0.5678(3) 0.60535(18) 0.0392(10) Uani 1 1 d . . . . .
H11A H 0.733111 0.631879 0.612364 0.047 Uiso 1 1 calc R U . . .
H11B H 0.695259 0.536984 0.632454 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6667(4) 0.5475(3) 0.54515(16) 0.0307(8) Uani 1 1 d . . . . .
H12A H 0.661746 0.482838 0.539628 0.037 Uiso 1 1 calc R U . . .
H12B H 0.580054 0.570568 0.539571 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5596(4) 0.2494(2) 0.38372(15) 0.0237(7) Uani 1 1 d . . . . .
H13 H 0.545310 0.189405 0.391703 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4834(3) 0.2847(2) 0.33376(14) 0.0189(6) Uani 1 1 d . . . . .
C15 C 0.3653(3) 0.2500(2) 0.30898(14) 0.0216(7) Uani 1 1 d . . . . .
H15 H 0.331938 0.194866 0.317260 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3065(3) 0.3119(2) 0.26997(14) 0.0191(6) Uani 1 1 d . . . . .
H16 H 0.225275 0.307423 0.246387 0.023 Uiso 1 1 calc R U . . .
C17 C 0.3908(3) 0.3820(2) 0.27238(13) 0.0151(6) Uani 1 1 d . . . . .
C18 C 0.3674(3) 0.4718(2) 0.24327(13) 0.0154(6) Uani 1 1 d . . . . .
C19 C 0.2277(3) 0.4789(2) 0.21548(15) 0.0210(7) Uani 1 1 d . . . . .
H19A H 0.205929 0.432868 0.186742 0.031 Uiso 1 1 calc R U . . .
H19B H 0.210823 0.536897 0.197766 0.031 Uiso 1 1 calc R U . . .
H19C H 0.177187 0.471392 0.244177 0.031 Uiso 1 1 calc R U . . .
C20 C 0.4005(3) 0.5441(2) 0.28780(13) 0.0158(6) Uani 1 1 d . . . . .
C21 C 0.3268(3) 0.6150(2) 0.29808(14) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.246118 0.630675 0.277031 0.024 Uiso 1 1 calc R U . . .
C22 C 0.3951(3) 0.6582(2) 0.34538(15) 0.0230(7) Uani 1 1 d . . . . .
H22 H 0.370845 0.709808 0.362544 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5065(3) 0.6107(2) 0.36260(15) 0.0208(7) Uani 1 1 d . . . . .
C24 C 0.5862(3) 0.6215(2) 0.41724(15) 0.0229(7) Uani 1 1 d . . . . .
H24 H 0.581448 0.676418 0.435451 0.027 Uiso 1 1 calc R U . . .
C25 C 0.4499(3) 0.4824(2) 0.19989(13) 0.0151(6) Uani 1 1 d . . . . .
C26 C 0.4026(3) 0.5021(2) 0.14347(14) 0.0211(7) Uani 1 1 d . . . . .
H26 H 0.315060 0.510536 0.130123 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4833(3) 0.5094(2) 0.10721(14) 0.0225(7) Uani 1 1 d . . . . .
H27 H 0.452012 0.522771 0.068535 0.027 Uiso 1 1 calc R U . . .
C28 C 0.6114(3) 0.4971(2) 0.12754(14) 0.0203(7) Uani 1 1 d . . . . .
H28 H 0.668262 0.499975 0.102742 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6548(3) 0.4805(2) 0.18460(13) 0.0159(6) Uani 1 1 d . . . . .
C30 C 0.7962(3) 0.4726(2) 0.21061(14) 0.0171(6) Uani 1 1 d . . . . .
C31 C 0.8707(3) 0.4807(2) 0.16411(15) 0.0235(7) Uani 1 1 d . . . . .
H31A H 0.844573 0.434251 0.136033 0.035 Uiso 1 1 calc R U . . .
H31B H 0.960443 0.474605 0.180466 0.035 Uiso 1 1 calc R U . . .
H31C H 0.854872 0.538474 0.145941 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8252(3) 0.3835(2) 0.24113(14) 0.0181(6) Uani 1 1 d . . . . .
C33 C 0.9053(3) 0.3219(2) 0.22479(16) 0.0254(7) Uani 1 1 d . . . . .
H33 H 0.939994 0.332613 0.192564 0.031 Uiso 1 1 calc R U . . .
C34 C 0.9348(3) 0.2446(2) 0.25561(18) 0.0296(8) Uani 1 1 d . . . . .
H34 H 0.989369 0.202258 0.244758 0.035 Uiso 1 1 calc R U . . .
C35 C 0.8832(3) 0.2307(2) 0.30218(17) 0.0275(8) Uani 1 1 d . . . . .
H35 H 0.903892 0.179660 0.324927 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8006(3) 0.2929(2) 0.31492(16) 0.0231(7) Uani 1 1 d . . . . .
H36 H 0.762670 0.282193 0.346177 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8320(3) 0.5484(2) 0.25402(14) 0.0168(6) Uani 1 1 d . . . . .
C38 C 0.9169(3) 0.6133(2) 0.24741(15) 0.0229(7) Uani 1 1 d . . . . .
H38 H 0.959681 0.609753 0.217135 0.028 Uiso 1 1 calc R U . . .
C39 C 0.9398(3) 0.6836(2) 0.28471(16) 0.0267(8) Uani 1 1 d . . . . .
H39 H 0.996352 0.729205 0.279824 0.032 Uiso 1 1 calc R U . . .
C40 C 0.8785(3) 0.6858(2) 0.32911(16) 0.0260(7) Uani 1 1 d . . . . .
H40 H 0.891234 0.733189 0.355288 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7981(3) 0.6172(2) 0.33457(15) 0.0228(7) Uani 1 1 d . . . . .
H41 H 0.758070 0.617803 0.365809 0.027 Uiso 1 1 calc R U . . .
C4 C 0.9408(3) 0.2057(3) 0.55647(12) 0.0404(13) Uani 0.834(5) 1 d DG U P A 1
H4A H 0.985805 0.168626 0.587830 0.049 Uiso 0.834(5) 1 calc R U P A 1
H4B H 0.995401 0.256296 0.552204 0.049 Uiso 0.834(5) 1 calc R U P A 1
C1 C 0.7136(3) 0.2379(2) 0.46687(11) 0.0299(10) Uani 0.834(5) 1 d DG U P A 1
H1 H 0.660809 0.186081 0.472311 0.036 Uiso 0.834(5) 1 calc R U P A 1
C2 C 0.8359(4) 0.2037(3) 0.45237(10) 0.0464(14) Uani 0.834(5) 1 d DG U P A 1
H2A H 0.885620 0.254225 0.443198 0.056 Uiso 0.834(5) 1 calc R U P A 1
H2B H 0.815483 0.165413 0.418649 0.056 Uiso 0.834(5) 1 calc R U P A 1
C3 C 0.9147(4) 0.1514(2) 0.50165(14) 0.0638(17) Uani 0.834(5) 1 d DG U P A 1
H3A H 0.995445 0.134434 0.492027 0.077 Uiso 0.834(5) 1 calc R U P A 1
H3B H 0.869585 0.096801 0.507558 0.077 Uiso 0.834(5) 1 calc R U P A 1
C5 C 0.8185(3) 0.2399(2) 0.57095(9) 0.0390(12) Uani 0.834(5) 1 d DG U P A 1
H5A H 0.838900 0.278261 0.604671 0.047 Uiso 0.834(5) 1 calc R U P A 1
H5B H 0.768761 0.189454 0.580118 0.047 Uiso 0.834(5) 1 calc R U P A 1
C6 C 0.7397(3) 0.2922(2) 0.52168(12) 0.0334(10) Uani 0.834(5) 1 d DG U P A 1
H6A H 0.784823 0.346870 0.515767 0.040 Uiso 0.834(5) 1 calc R U P A 1
H6B H 0.658962 0.309251 0.531305 0.040 Uiso 0.834(5) 1 calc R U P A 1
C1A C 0.7226(14) 0.2353(9) 0.4645(4) 0.033(3) Uani 0.166(5) 1 d DG U P A 2
H1A H 0.725365 0.173908 0.449744 0.039 Uiso 0.166(5) 1 calc R U P A 2
C2A C 0.6547(11) 0.2323(11) 0.5141(6) 0.030(3) Uani 0.166(5) 1 d DG U P A 2
H2AA H 0.644697 0.293066 0.527344 0.036 Uiso 0.166(5) 1 calc R U P A 2
H2AB H 0.569983 0.206842 0.501034 0.036 Uiso 0.166(5) 1 calc R U P A 2
C3A C 0.7278(14) 0.1769(11) 0.5633(5) 0.033(3) Uani 0.166(5) 1 d DG U P A 2
H3AA H 0.685045 0.180227 0.595440 0.039 Uiso 0.166(5) 1 calc R U P A 2
H3AB H 0.728253 0.114545 0.551411 0.039 Uiso 0.166(5) 1 calc R U P A 2
C4A C 0.8638(15) 0.2095(12) 0.5822(4) 0.035(3) Uani 0.166(5) 1 d DG U P A 2
H4AA H 0.863566 0.269129 0.598734 0.042 Uiso 0.166(5) 1 calc R U P A 2
H4AB H 0.909756 0.169691 0.611828 0.042 Uiso 0.166(5) 1 calc R U P A 2
C5A C 0.9317(11) 0.2125(13) 0.5327(6) 0.040(3) Uani 0.166(5) 1 d DG U P A 2
H5AA H 0.941794 0.151740 0.519424 0.048 Uiso 0.166(5) 1 calc R U P A 2
H5AB H 1.016386 0.238001 0.545746 0.048 Uiso 0.166(5) 1 calc R U P A 2
C6A C 0.8586(15) 0.2678(11) 0.4835(6) 0.039(2) Uani 0.166(5) 1 d DG U P A 2
H6AA H 0.858091 0.330224 0.495325 0.046 Uiso 0.166(5) 1 calc R U P A 2
H6AB H 0.901387 0.264548 0.451317 0.046 Uiso 0.166(5) 1 calc R U P A 2
C5C C 0.3991(2) 0.1340(2) 0.49167(14) 0.0476(16) Uani 0.495(2) 1 d DG U P B 1
S1C S 0.2467(2) 0.13747(17) 0.51134(10) 0.0368(7) Uani 0.495(2) 1 d DG U P B 1
F6C F 0.4850(2) 0.0969(3) 0.5317(2) 0.0716(18) Uani 0.495(2) 1 d DG U P B 1
F7C F 0.3929(4) 0.0877(3) 0.44458(18) 0.066(2) Uani 0.495(2) 1 d DG U P B 1
F8C F 0.4381(4) 0.2145(3) 0.4822(2) 0.0602(17) Uani 0.495(2) 1 d DG U P B 1
O2C O 0.1687(3) 0.1812(3) 0.46414(14) 0.0546(17) Uani 0.495(2) 1 d DG U P B 1
O3C O 0.2699(3) 0.1867(3) 0.56325(12) 0.0368(15) Uani 0.495(2) 1 d DG U P B 1
O4C O 0.2178(3) 0.04561(19) 0.51721(17) 0.0369(16) Uani 0.495(2) 1 d DG U P B 1
C25C C 0.2924(5) 0.1746(3) 0.45225(18) 0.037(2) Uani 0.253(2) 1 d DG U P C 2
S21C S 0.2818(5) 0.1505(4) 0.52481(18) 0.0436(15) Uani 0.253(2) 1 d DG U P C 2
F26C F 0.3494(7) 0.1093(4) 0.4310(3) 0.036(2) Uani 0.253(2) 1 d DG U P C 2
F27C F 0.3571(7) 0.2477(4) 0.4492(3) 0.039(2) Uani 0.253(2) 1 d DG U P C 2
F28C F 0.1791(6) 0.1840(5) 0.4195(2) 0.048(2) Uani 0.253(2) 1 d DG U P C 2
O22C O 0.2224(8) 0.2274(5) 0.5421(3) 0.052(3) Uani 0.253(2) 1 d DG U P C 2
O23C O 0.2070(7) 0.0716(4) 0.5192(3) 0.037(3) Uani 0.253(2) 1 d DG U P C 2
O24C O 0.4110(6) 0.1386(5) 0.5529(2) 0.053(3) Uani 0.253(2) 1 d DG U P C 2
C14C C 0.4588(4) 0.0571(3) 0.5271(2) 0.043(2) Uani 0.252(2) 1 d DG U P D 3
S10C S 0.3405(3) 0.1421(2) 0.50483(15) 0.0320(9) Uani 0.252(2) 1 d DG U P D 3
F15C F 0.5191(6) 0.0389(4) 0.4862(3) 0.052(2) Uani 0.252(2) 1 d DG U P D 3
F16C F 0.5439(5) 0.0833(5) 0.5717(3) 0.055(3) Uani 0.252(2) 1 d DG U P D 3
F17C F 0.4073(6) -0.0169(3) 0.5404(3) 0.050(2) Uani 0.252(2) 1 d DG U P D 3
O11C O 0.2819(6) 0.1520(4) 0.5524(2) 0.044(3) Uani 0.252(2) 1 d DG U P D 3
O12C O 0.2612(5) 0.1041(4) 0.4554(2) 0.057(3) Uani 0.252(2) 1 d DG U P D 3
O13C O 0.4138(5) 0.2164(3) 0.4939(3) 0.0320(9) Uani 0.252(2) 1 d DG U P D 3


_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
Ag1 Ni1 2.8666(6) . ?
Ag1 N6 2.120(3) . ?
Ag1 N7 2.118(3) . ?
Ni1 N1 2.041(3) . ?
Ni1 N2 2.091(3) . ?
Ni1 N3 2.090(3) . ?
Ni1 N4 2.049(3) . ?
Ni1 N5 2.060(3) . ?
N1 C25 1.347(4) . ?
N1 C29 1.349(4) . ?
N2 C37 1.351(4) . ?
N2 C41 1.338(5) . ?
N3 C32 1.353(4) . ?
N3 C36 1.340(4) . ?
N4 C20 1.358(4) . ?
N4 C23 1.383(4) . ?
N5 C14 1.382(4) . ?
N5 C17 1.360(4) . ?
N6 C7 1.476(4) . ?
N6 C24 1.291(5) . ?
N7 C13 1.288(5) . ?
N7 C1 1.458(4) . ?
N7 C1A 1.479(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.523(5) . ?
C7 C12 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.537(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.514(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.423(5) . ?
C14 C15 1.404(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(4) . ?
C17 C18 1.531(4) . ?
C18 C19 1.534(4) . ?
C18 C20 1.528(4) . ?
C18 C25 1.528(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(5) . ?
C23 C24 1.433(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 C30 1.543(4) . ?
C30 C31 1.525(4) . ?
C30 C32 1.542(4) . ?
C30 C37 1.553(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5388 . ?
C4 C5 1.5376 . ?
C1 H1 1.0000 . ?
C1 C2 1.5378 . ?
C1 C6 1.5386 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5381 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5379 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C1A H1A 1.0000 . ?
C1A C2A 1.5383 . ?
C1A C6A 1.5382 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.5382 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.5382 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.5371 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.5383 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C5C S1C 1.8226 . ?
C5C F6C 1.3249 . ?
C5C F7C 1.3299 . ?
C5C F8C 1.3285 . ?
S1C O2C 1.4371 . ?
S1C O3C 1.4398 . ?
S1C O4C 1.4428 . ?
C25C S21C 1.8237 . ?
C25C F26C 1.3290 . ?
C25C F27C 1.3256 . ?
C25C F28C 1.3278 . ?
S21C O22C 1.4392 . ?
S21C O23C 1.4380 . ?
S21C O24C 1.4421 . ?
C14C S10C 1.8240 . ?
C14C F15C 1.523(8) 3_656 ?
C14C F15C 1.3291 . ?
C14C F16C 1.3280 . ?
C14C F17C 1.3257 . ?
S10C O11C 1.4386 . ?
S10C O12C 1.4423 . ?
S10C O13C 1.4376 . ?
F15C F15C 1.461(14) 3_656 ?
F15C F17C 1.179(8) 3_656 ?

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
N6 Ag1 Ni1 95.70(8) . . ?
N7 Ag1 Ni1 96.30(8) . . ?
N7 Ag1 N6 167.53(11) . . ?
N1 Ni1 Ag1 164.97(8) . . ?
N1 Ni1 N2 86.24(11) . . ?
N1 Ni1 N3 88.40(11) . . ?
N1 Ni1 N4 93.74(11) . . ?
N1 Ni1 N5 93.09(10) . . ?
N2 Ni1 Ag1 105.14(8) . . ?
N3 Ni1 Ag1 102.41(8) . . ?
N3 Ni1 N2 83.61(11) . . ?
N4 Ni1 Ag1 75.58(8) . . ?
N4 Ni1 N2 96.02(11) . . ?
N4 Ni1 N3 177.80(11) . . ?
N4 Ni1 N5 82.21(11) . . ?
N5 Ni1 Ag1 75.21(7) . . ?
N5 Ni1 N2 178.06(11) . . ?
N5 Ni1 N3 98.19(11) . . ?
C25 N1 Ni1 118.6(2) . . ?
C25 N1 C29 120.3(3) . . ?
C29 N1 Ni1 121.0(2) . . ?
C37 N2 Ni1 120.0(2) . . ?
C41 N2 Ni1 121.3(2) . . ?
C41 N2 C37 118.5(3) . . ?
C32 N3 Ni1 119.7(2) . . ?
C36 N3 Ni1 121.6(2) . . ?
C36 N3 C32 118.7(3) . . ?
C20 N4 Ni1 113.2(2) . . ?
C20 N4 C23 105.6(3) . . ?
C23 N4 Ni1 140.0(2) . . ?
C14 N5 Ni1 140.9(2) . . ?
C17 N5 Ni1 112.4(2) . . ?
C17 N5 C14 105.9(3) . . ?
C7 N6 Ag1 117.0(2) . . ?
C24 N6 Ag1 123.4(2) . . ?
C24 N6 C7 117.1(3) . . ?
C13 N7 Ag1 122.1(2) . . ?
C13 N7 C1 117.1(3) . . ?
C13 N7 C1A 117.1(7) . . ?
C1 N7 Ag1 118.9(2) . . ?
C1A N7 Ag1 120.0(7) . . ?
N6 C7 H7 108.4 . . ?
N6 C7 C8 111.0(3) . . ?
N6 C7 C12 109.3(3) . . ?
C8 C7 H7 108.4 . . ?
C8 C7 C12 111.3(3) . . ?
C12 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.1(4) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.6(4) . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.4(4) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 C11 111.5(3) . . ?
C7 C12 H12A 109.3 . . ?
C7 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N7 C13 H13 116.3 . . ?
N7 C13 C14 127.4(3) . . ?
C14 C13 H13 116.3 . . ?
N5 C14 C13 125.9(3) . . ?
N5 C14 C15 109.9(3) . . ?
C15 C14 C13 122.9(3) . . ?
C14 C15 H15 126.6 . . ?
C16 C15 C14 106.8(3) . . ?
C16 C15 H15 126.6 . . ?
C15 C16 H16 126.9 . . ?
C15 C16 C17 106.3(3) . . ?
C17 C16 H16 126.9 . . ?
N5 C17 C16 111.1(3) . . ?
N5 C17 C18 120.8(3) . . ?
C16 C17 C18 127.8(3) . . ?
C17 C18 C19 108.6(3) . . ?
C20 C18 C17 108.7(3) . . ?
C20 C18 C19 109.1(3) . . ?
C20 C18 C25 109.0(2) . . ?
C25 C18 C17 110.2(2) . . ?
C25 C18 C19 111.3(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C18 120.4(3) . . ?
N4 C20 C21 111.2(3) . . ?
C21 C20 C18 128.3(3) . . ?
C20 C21 H21 126.8 . . ?
C22 C21 C20 106.3(3) . . ?
C22 C21 H21 126.8 . . ?
C21 C22 H22 126.7 . . ?
C21 C22 C23 106.5(3) . . ?
C23 C22 H22 126.7 . . ?
N4 C23 C22 110.2(3) . . ?
N4 C23 C24 125.7(3) . . ?
C22 C23 C24 122.5(3) . . ?
N6 C24 C23 126.7(3) . . ?
N6 C24 H24 116.6 . . ?
C23 C24 H24 116.6 . . ?
N1 C25 C18 115.9(3) . . ?
N1 C25 C26 120.8(3) . . ?
C26 C25 C18 123.3(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 119.0(3) . . ?
C29 C28 H28 120.5 . . ?
N1 C29 C28 120.9(3) . . ?
N1 C29 C30 117.5(3) . . ?
C28 C29 C30 121.6(3) . . ?
C29 C30 C37 107.9(2) . . ?
C31 C30 C29 109.4(3) . . ?
C31 C30 C32 109.8(3) . . ?
C31 C30 C37 110.2(3) . . ?
C32 C30 C29 110.5(3) . . ?
C32 C30 C37 109.1(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C30 117.4(3) . . ?
N3 C32 C33 120.6(3) . . ?
C33 C32 C30 122.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 120.9 . . ?
C34 C35 C36 118.3(3) . . ?
C36 C35 H35 120.9 . . ?
N3 C36 C35 123.5(3) . . ?
N3 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
N2 C37 C30 117.3(3) . . ?
N2 C37 C38 120.8(3) . . ?
C38 C37 C30 121.9(3) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 120.8 . . ?
C39 C40 C41 118.4(3) . . ?
C41 C40 H40 120.8 . . ?
N2 C41 C40 123.4(3) . . ?
N2 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C5 C4 C3 111.5 . . ?
N7 C1 H1 108.3 . . ?
N7 C1 C2 108.7(2) . . ?
N7 C1 C6 111.5(2) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C6 111.5 . . ?
C6 C1 H1 108.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.5 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 C4 111.5 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C4 C5 C6 111.5 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 C1 111.5 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N7 C1A H1A 107.9 . . ?
N7 C1A C2A 107.7(10) . . ?
N7 C1A C6A 113.8(10) . . ?
C2A C1A H1A 107.9 . . ?
C6A C1A H1A 107.9 . . ?
C6A C1A C2A 111.5 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A C1A 111.5 . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C2A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A C2A 111.5 . . ?
C4A C3A H3AA 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C5A C4A C3A 111.5 . . ?
C5A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C4A C5A H5AA 109.3 . . ?
C4A C5A H5AB 109.3 . . ?
C4A C5A C6A 111.5 . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A H5AA 109.3 . . ?
C6A C5A H5AB 109.3 . . ?
C1A C6A C5A 111.5 . . ?
C1A C6A H6AA 109.3 . . ?
C1A C6A H6AB 109.3 . . ?
C5A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 108.0 . . ?
F6C C5C S1C 111.3 . . ?
F6C C5C F7C 107.8 . . ?
F6C C5C F8C 108.4 . . ?
F7C C5C S1C 110.7 . . ?
F8C C5C S1C 111.1 . . ?
F8C C5C F7C 107.4 . . ?
O2C S1C C5C 103.0 . . ?
O2C S1C O3C 115.0 . . ?
O2C S1C O4C 114.8 . . ?
O3C S1C C5C 103.9 . . ?
O3C S1C O4C 114.7 . . ?
O4C S1C C5C 103.1 . . ?
F26C C25C S21C 110.7 . . ?
F27C C25C S21C 111.3 . . ?
F27C C25C F26C 107.8 . . ?
F27C C25C F28C 108.4 . . ?
F28C C25C S21C 111.1 . . ?
F28C C25C F26C 107.5 . . ?
O22C S21C C25C 104.0 . . ?
O22C S21C O24C 114.7 . . ?
O23C S21C C25C 102.9 . . ?
O23C S21C O22C 115.0 . . ?
O23C S21C O24C 114.8 . . ?
O24C S21C C25C 103.1 . . ?
F15C C14C S10C 138.3(6) 3_656 . ?
F15C C14C S10C 110.8 . . ?
F16C C14C S10C 111.1 . . ?
F16C C14C F15C 107.4 . . ?
F17C C14C S10C 111.2 . . ?
F17C C14C F15C 107.8 . . ?
F17C C14C F16C 108.3 . . ?
O11C S10C C14C 103.9 . . ?
O11C S10C O12C 114.7 . . ?
O12C S10C C14C 103.1 . . ?
O13C S10C C14C 102.9 . . ?
O13C S10C O11C 115.0 . . ?
O13C S10C O12C 114.8 . . ?
F17C F15C C14C 165.4(11) 3_656 . ?
F15C F17C C14C 74.7(6) 3_656 . ?

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
Ag1 N6 C7 C8 59.1(4) . . . . ?
Ag1 N6 C7 C12 -64.0(4) . . . . ?
Ag1 N6 C24 C23 -15.9(5) . . . . ?
Ag1 N7 C13 C14 17.5(5) . . . . ?
Ag1 N7 C1 C2 -99.5(2) . . . . ?
Ag1 N7 C1 C6 23.8(3) . . . . ?
Ag1 N7 C1A C2A 81.9(9) . . . . ?
Ag1 N7 C1A C6A -42.1(10) . . . . ?
Ni1 N1 C25 C18 -4.2(3) . . . . ?
Ni1 N1 C25 C26 174.5(2) . . . . ?
Ni1 N1 C29 C28 -176.7(2) . . . . ?
Ni1 N1 C29 C30 1.4(4) . . . . ?
Ni1 N2 C37 C30 -1.9(4) . . . . ?
Ni1 N2 C37 C38 176.3(2) . . . . ?
Ni1 N2 C41 C40 -173.8(3) . . . . ?
Ni1 N3 C32 C30 7.1(4) . . . . ?
Ni1 N3 C32 C33 -174.1(2) . . . . ?
Ni1 N3 C36 C35 176.5(3) . . . . ?
Ni1 N4 C20 C18 14.8(4) . . . . ?
Ni1 N4 C20 C21 -168.4(2) . . . . ?
Ni1 N4 C23 C22 163.5(3) . . . . ?
Ni1 N4 C23 C24 -30.4(6) . . . . ?
Ni1 N5 C14 C13 27.5(6) . . . . ?
Ni1 N5 C14 C15 -165.4(3) . . . . ?
Ni1 N5 C17 C16 169.3(2) . . . . ?
Ni1 N5 C17 C18 -16.5(4) . . . . ?
N1 C25 C26 C27 2.2(5) . . . . ?
N1 C29 C30 C31 178.9(3) . . . . ?
N1 C29 C30 C32 57.9(4) . . . . ?
N1 C29 C30 C37 -61.3(3) . . . . ?
N2 C37 C38 C39 -2.9(5) . . . . ?
N3 C32 C33 C34 -2.6(5) . . . . ?
N4 C20 C21 C22 -0.6(4) . . . . ?
N4 C23 C24 N6 -9.6(6) . . . . ?
N5 C14 C15 C16 -1.4(4) . . . . ?
N5 C17 C18 C19 -166.1(3) . . . . ?
N5 C17 C18 C20 -47.6(4) . . . . ?
N5 C17 C18 C25 71.8(4) . . . . ?
N6 C7 C8 C9 -177.3(3) . . . . ?
N6 C7 C12 C11 177.8(3) . . . . ?
N7 C13 C14 N5 9.7(6) . . . . ?
N7 C13 C14 C15 -155.9(4) . . . . ?
N7 C1 C2 C3 178.0(3) . . . . ?
N7 C1 C6 C5 -176.4(3) . . . . ?
N7 C1A C2A C3A 179.8(11) . . . . ?
N7 C1A C6A C5A 176.7(11) . . . . ?
C7 N6 C24 C23 -177.3(3) . . . . ?
C7 C8 C9 C10 56.6(5) . . . . ?
C8 C7 C12 C11 54.9(5) . . . . ?
C8 C9 C10 C11 -57.0(5) . . . . ?
C9 C10 C11 C12 56.1(5) . . . . ?
C10 C11 C12 C7 -55.3(5) . . . . ?
C12 C7 C8 C9 -55.4(5) . . . . ?
C13 N7 C1 C2 95.9(3) . . . . ?
C13 N7 C1 C6 -140.8(3) . . . . ?
C13 N7 C1A C2A -88.0(7) . . . . ?
C13 N7 C1A C6A 147.9(6) . . . . ?
C13 C14 C15 C16 166.2(3) . . . . ?
C14 N5 C17 C16 -2.3(4) . . . . ?
C14 N5 C17 C18 171.9(3) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 N5 1.5(4) . . . . ?
C15 C16 C17 C18 -172.2(3) . . . . ?
C16 C17 C18 C19 7.0(4) . . . . ?
C16 C17 C18 C20 125.5(3) . . . . ?
C16 C17 C18 C25 -115.1(3) . . . . ?
C17 N5 C14 C13 -164.9(3) . . . . ?
C17 N5 C14 C15 2.3(4) . . . . ?
C17 C18 C20 N4 48.8(4) . . . . ?
C17 C18 C20 C21 -127.4(3) . . . . ?
C17 C18 C25 N1 -56.6(3) . . . . ?
C17 C18 C25 C26 124.8(3) . . . . ?
C18 C20 C21 C22 175.9(3) . . . . ?
C18 C25 C26 C27 -179.2(3) . . . . ?
C19 C18 C20 N4 167.0(3) . . . . ?
C19 C18 C20 C21 -9.2(5) . . . . ?
C19 C18 C25 N1 -177.1(3) . . . . ?
C19 C18 C25 C26 4.3(4) . . . . ?
C20 N4 C23 C22 -2.9(4) . . . . ?
C20 N4 C23 C24 163.2(3) . . . . ?
C20 C18 C25 N1 62.6(3) . . . . ?
C20 C18 C25 C26 -116.0(3) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
C21 C22 C23 N4 2.6(4) . . . . ?
C21 C22 C23 C24 -164.1(3) . . . . ?
C22 C23 C24 N6 154.9(4) . . . . ?
C23 N4 C20 C18 -174.6(3) . . . . ?
C23 N4 C20 C21 2.1(4) . . . . ?
C24 N6 C7 C8 -138.3(4) . . . . ?
C24 N6 C7 C12 98.6(4) . . . . ?
C25 N1 C29 C28 -0.3(5) . . . . ?
C25 N1 C29 C30 177.8(3) . . . . ?
C25 C18 C20 N4 -71.3(4) . . . . ?
C25 C18 C20 C21 112.5(4) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 -2.1(5) . . . . ?
C27 C28 C29 N1 2.3(5) . . . . ?
C27 C28 C29 C30 -175.7(3) . . . . ?
C28 C29 C30 C31 -3.1(4) . . . . ?
C28 C29 C30 C32 -124.1(3) . . . . ?
C28 C29 C30 C37 116.7(3) . . . . ?
C29 N1 C25 C18 179.3(3) . . . . ?
C29 N1 C25 C26 -2.0(4) . . . . ?
C29 C30 C32 N3 -62.4(4) . . . . ?
C29 C30 C32 C33 118.8(3) . . . . ?
C29 C30 C37 N2 60.9(4) . . . . ?
C29 C30 C37 C38 -117.3(3) . . . . ?
C30 C32 C33 C34 176.1(3) . . . . ?
C30 C37 C38 C39 175.3(3) . . . . ?
C31 C30 C32 N3 176.9(3) . . . . ?
C31 C30 C32 C33 -1.9(4) . . . . ?
C31 C30 C37 N2 -179.7(3) . . . . ?
C31 C30 C37 C38 2.1(4) . . . . ?
C32 N3 C36 C35 -0.2(5) . . . . ?
C32 C30 C37 N2 -59.2(3) . . . . ?
C32 C30 C37 C38 122.6(3) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 2.4(6) . . . . ?
C34 C35 C36 N3 -2.3(6) . . . . ?
C36 N3 C32 C30 -176.1(3) . . . . ?
C36 N3 C32 C33 2.7(5) . . . . ?
C37 N2 C41 C40 0.8(5) . . . . ?
C37 C30 C32 N3 56.0(4) . . . . ?
C37 C30 C32 C33 -122.8(3) . . . . ?
C37 C38 C39 C40 1.7(5) . . . . ?
C38 C39 C40 C41 0.7(5) . . . . ?
C39 C40 C41 N2 -2.0(5) . . . . ?
C41 N2 C37 C30 -176.6(3) . . . . ?
C41 N2 C37 C38 1.6(5) . . . . ?
C4 C5 C6 C1 54.7 . . . . ?
C1 N7 C13 C14 -178.4(3) . . . . ?
C1 C2 C3 C4 -54.7 . . . . ?
C2 C1 C6 C5 -54.7 . . . . ?
C3 C4 C5 C6 -54.6 . . . . ?
C5 C4 C3 C2 54.6 . . . . ?
C6 C1 C2 C3 54.7 . . . . ?
C1A N7 C13 C14 -172.8(8) . . . . ?
C1A C2A C3A C4A 54.7 . . . . ?
C2A C1A C6A C5A 54.7 . . . . ?
C2A C3A C4A C5A -54.7 . . . . ?
C3A C4A C5A C6A 54.6 . . . . ?
C4A C5A C6A C1A -54.7 . . . . ?
C6A C1A C2A C3A -54.7 . . . . ?
F6C C5C S1C O2C 178.6 . . . . ?
F6C C5C S1C O3C 58.3 . . . . ?
F6C C5C S1C O4C -61.7 . . . . ?
F7C C5C S1C O2C -61.5 . . . . ?
F7C C5C S1C O3C 178.2 . . . . ?
F7C C5C S1C O4C 58.3 . . . . ?
F8C C5C S1C O2C 57.7 . . . . ?
F8C C5C S1C O3C -62.6 . . . . ?
F8C C5C S1C O4C 177.5 . . . . ?
F26C C25C S21C O22C 178.2 . . . . ?
F26C C25C S21C O23C -61.5 . . . . ?
F26C C25C S21C O24C 58.2 . . . . ?
F27C C25C S21C O22C 58.3 . . . . ?
F27C C25C S21C O23C 178.6 . . . . ?
F27C C25C S21C O24C -61.7 . . . . ?
F28C C25C S21C O22C -62.5 . . . . ?
F28C C25C S21C O23C 57.8 . . . . ?
F28C C25C S21C O24C 177.5 . . . . ?
S10C C14C F15C C14C -134.7(7) . . . 3_656 ?
S10C C14C F15C F15C -134.7(7) . . . 3_656 ?
S10C C14C F15C F17C 156(4) . . . 3_656 ?
S10C C14C F17C F15C 136.7(9) . . . 3_656 ?
F15C C14C S10C O11C 108.7(9) 3_656 . . . ?
F15C C14C S10C O11C 178.2 . . . . ?
F15C C14C S10C O12C -11.4(9) 3_656 . . . ?
F15C C14C S10C O12C 58.2 . . . . ?
F15C C14C S10C O13C -61.5 . . . . ?
F15C C14C S10C O13C -131.1(9) 3_656 . . . ?
F15C C14C F15C C14C 0.0(2) 3_656 . . 3_656 ?
F15C C14C F15C F17C -70(4) 3_656 . . 3_656 ?
F15C C14C F17C F15C 15.0(9) . . . 3_656 ?
F16C C14C S10C O11C -62.5 . . . . ?
F16C C14C S10C O12C 177.5 . . . . ?
F16C C14C S10C O13C 57.8 . . . . ?
F16C C14C F15C C14C 103.8(7) . . . 3_656 ?
F16C C14C F15C F15C 103.8(7) . . . 3_656 ?
F16C C14C F15C F17C 34(4) . . . 3_656 ?
F16C C14C F17C F15C -101.0(9) . . . 3_656 ?
F17C C14C S10C O11C 58.3 . . . . ?
F17C C14C S10C O12C -61.7 . . . . ?
F17C C14C S10C O13C 178.6 . . . . ?
F17C C14C F15C C14C -12.8(7) . . . 3_656 ?
F17C C14C F15C F15C -12.8(7) . . . 3_656 ?
F17C C14C F15C F17C -82(4) . . . 3_656 ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id AFB_HC_240625_dV_HLC_pi2Ni_AgOTf_20230712
_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_exp_159_auto
_database_code_depnum_ccdc_archive 'CCDC 2366272'
loop_
_audit_author_name
_audit_author_address
'Alison Fout'
;Texas AM University
United States of America
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
fout@tamu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H45 N7 Ni), 2(C H2 Cl2)'
_chemical_formula_sum            'C84 H94 Cl4 N14 Ni2'
_chemical_formula_weight         1558.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNNiCl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   38.7270(2)
_cell_length_b                   8.71219(5)
_cell_length_c                   22.27255(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.0610(5)
_cell_angle_gamma                90
_cell_volume                     7495.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    78644
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5020
_cell_measurement_theta_min      3.4230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.103a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            141776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.441
_diffrn_reflns_theta_min         2.287
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -69.00   0.50    2.20    --  -47.72-132.00 138.00   98
  2  ω    -91.00 -17.00   0.50    2.20    --  -47.72 132.00-151.00  148
  3  ω   -119.00 -65.00   0.50    2.20    --  -47.72-138.00 -37.00  108
  4  ω    -96.00 -20.00   0.50    2.20    --  -47.72 138.00  23.00  152
  5  ω     42.00 103.00   0.50    2.20    --   47.72-138.00 -37.00  122
  6  ω     38.00  98.00   0.50    2.20    --   47.72-132.00 138.00  120
  7  ω   -158.00 -65.00   0.50   10.00    --  -91.75-138.00 -37.00  186
  8  ω     43.00 117.00   0.50   10.00    --  113.25-132.00 138.00  148
  9  ω     42.00 121.00   0.50   10.00    --  113.25-138.00 -37.00  158
 10  ω     91.00 178.00   0.50   10.00    --  113.25 132.00-151.00  174
 11  ω     87.00 175.00   0.50   10.00    --  113.25 138.00  23.00  176
 12  ω     42.00 121.00   0.50   10.00    --  113.25-138.00 -37.00  158
 13  ω    -13.00  28.00   0.50    2.20    --  -47.72  19.00  60.00   82
 14  ω    -13.00  28.00   0.50    2.20    --  -47.72  19.00 150.00   82
 15  ω    -13.00  28.00   0.50    2.20    --  -47.72  19.00-180.00   82
 16  ω    -27.00  12.00   0.50    2.20    --   47.72 -19.00 120.00   78
 17  ω    -27.00  12.00   0.50    2.20    --   47.72 -19.00-120.00   78
 18  ω    -49.00 -20.00   0.50   10.00    --  -91.75  45.00  90.00   58
 19  ω    -91.00 -21.00   0.50   10.00    --  -91.75 132.00-151.00  140
 20  ω    -49.00 -20.00   0.50   10.00    --  -91.75  45.00  60.00   58
 21  ω     42.00  75.00   0.50   10.00    --  113.25 -61.00-180.00   66
 22  ω    110.00 178.00   0.50   10.00    --  113.25  77.00  90.00  136
 23  ω    101.00 178.00   0.50   10.00    --  113.25  45.00 -60.00  154
 24  ω    106.00 178.00   0.50   10.00    --  113.25  61.00 150.00  144
 25  ω     42.00 106.00   0.50   10.00    --  113.25 -95.00 -30.00  128
 26  ω     42.00 106.00   0.50   10.00    --  113.25 -95.00 150.00  128
 27  ω    106.00 178.00   0.50   10.00    --  113.25  61.00 120.00  144
 28  ω     42.00 136.00   0.50   10.00    --  113.25 -77.00 -30.00  188
 29  ω    101.00 178.00   0.50   10.00    --  113.25  45.00   0.00  154
 30  ω     42.00  75.00   0.50   10.00    --  113.25 -61.00 120.00   66
 31  ω    106.00 178.00   0.50   10.00    --  113.25  61.00 -90.00  144
 32  ω    106.00 178.00   0.50   10.00    --  113.25  61.00 150.00  144
 33  ω     42.00  75.00   0.50   10.00    --  113.25 -61.00 150.00   66
 34  ω   -121.00 -35.00   0.50    2.20    --  -47.72 -38.00-120.00  172
 35  ω     36.00 121.00   0.50    2.20    --   47.72  38.00 120.00  170
 36  ω     36.00 121.00   0.50    2.20    --   47.72  38.00  60.00  170
 37  ω     36.00 121.00   0.50    2.20    --   47.72  38.00-120.00  170
 38  ω     36.00 121.00   0.50    2.20    --   47.72  38.00   0.00  170
 39  ω     36.00 121.00   0.50    2.20    --   47.72  38.00-150.00  170
 40  ω     36.00 121.00   0.50    2.20    --   47.72  38.00 150.00  170
 41  ω   -163.00 -79.00   0.50   10.00    --  -91.75 -45.00  60.00  168
 42  ω    101.00 171.00   0.50   10.00    --  113.25  30.00-150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0023366000
_diffrn_orient_matrix_UB_12      -0.1756240000
_diffrn_orient_matrix_UB_13      -0.0071987000
_diffrn_orient_matrix_UB_21      -0.0116058000
_diffrn_orient_matrix_UB_22      0.0199872000
_diffrn_orient_matrix_UB_23      -0.0671509000
_diffrn_orient_matrix_UB_31      0.0380768000
_diffrn_orient_matrix_UB_32      -0.0047568000
_diffrn_orient_matrix_UB_33      -0.0157772000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14796
_reflns_number_total             15972
_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       'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.103a (Rigaku OD, 2023)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         15972
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.032
_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)+(0.0796P)²+15.0104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1649
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C83-Cl4 \\sim C83-Cl4A
 with sigma of 0.02
3. Others
 Sof(H83C)=Sof(H83D)=Sof(Cl4A)=1-FVAR(1)
 Sof(H83A)=Sof(H83B)=Sof(Cl4)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C36(H36), C25(H25), C77(H77), C66(H66)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C26(H26A,H26B), C29(H29A,H29B), C39(H39A,H39B), C27(H27A,
 H27B), C40(H40A,H40B), C28(H28A,H28B), C37(H37A,H37B), C41(H41A,H41B),
 C38(H38A,H38B), C67(H67A,H67B), C81(H81A,H81B), C68(H68A,H68B), C80(H80A,H80B),
  C70(H70A,H70B), C78(H78A,H78B), C79(H79A,H79B), C69(H69A,H69B), C71(H71A,
 H71B), C82(H82A,H82B), C83(H83A,H83B), C83(H83C,H83D), C84(H84A,H84B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C35(H35), C22(H22), C24(H24), C21(H21), C9(H9), C4(H4), C10(H10),
 C3(H3), C32(H32), C33(H33), C16(H16), C15(H15), C1(H1), C11(H11), C12(H12),
 C2(H2), C62(H62), C57(H57), C55(H55), C76(H76), C74(H74), C65(H65), C50(H50),
 C44(H44), C73(H73), C43(H43), C42(H42), C51(H51), C52(H52), C53(H53), C63(H63),
  C45(H45), C56(H56)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C7(H7A,H7B,H7C), C60(H60A,H60B,H60C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.11338(2) 0.30185(5) 0.11811(2) 0.01764(11) Uani 1 1 d . . . . .
N10 N 0.09825(5) 0.4827(2) 0.15054(9) 0.0201(4) Uani 1 1 d . . . . .
N7 N 0.12125(5) 0.0987(2) 0.08249(9) 0.0205(4) Uani 1 1 d . . . . .
N5 N 0.15916(5) 0.3982(3) 0.13057(9) 0.0224(4) Uani 1 1 d . . . . .
N3 N -0.13197(5) 0.6169(3) 0.12094(10) 0.0263(4) Uani 1 1 d . . . . .
N2 N -0.06732(6) 0.2085(3) 0.05196(10) 0.0257(4) Uani 1 1 d . . . . .
N6 N 0.06830(5) 0.2354(2) 0.11818(8) 0.0174(4) Uani 1 1 d . . . . .
N1 N -0.02442(5) 0.4762(2) 0.11261(8) 0.0181(4) Uani 1 1 d . . . . .
C13 C -0.04894(6) 0.5292(3) 0.07255(10) 0.0179(4) Uani 1 1 d . . . . .
C20 C 0.06767(6) 0.5415(3) 0.16465(10) 0.0194(4) Uani 1 1 d . . . . .
C14 C -0.04171(6) 0.6360(3) 0.02871(10) 0.0210(5) Uani 1 1 d . . . . .
H14 H -0.059522 0.673403 0.000986 0.025 Uiso 1 1 calc R U . . .
C34 C 0.06346(6) 0.0828(3) 0.10375(10) 0.0200(4) Uani 1 1 d . . . . .
C17 C 0.00812(6) 0.5266(3) 0.11114(10) 0.0177(4) Uani 1 1 d . . . . .
C23 C 0.12366(6) 0.5910(3) 0.16312(11) 0.0223(5) Uani 1 1 d . . . . .
C18 C 0.03397(6) 0.4537(3) 0.15879(10) 0.0183(4) Uani 1 1 d . . . . .
C31 C 0.03887(6) 0.2888(3) 0.13994(10) 0.0175(4) Uani 1 1 d . . . . .
C8 C -0.10068(6) 0.5534(3) 0.13175(11) 0.0202(4) Uani 1 1 d . . . . .
C6 C -0.08558(6) 0.4650(3) 0.07982(10) 0.0190(4) Uani 1 1 d . . . . .
C35 C 0.09339(6) 0.0140(3) 0.08284(10) 0.0212(5) Uani 1 1 d . . . . .
H35 H 0.093280 -0.089689 0.069568 0.025 Uiso 1 1 calc R U . . .
C22 C 0.10852(7) 0.7232(3) 0.18559(11) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.119969 0.815840 0.197617 0.030 Uiso 1 1 calc R U . . .
C19 C 0.01798(6) 0.4556(3) 0.22088(10) 0.0223(5) Uani 1 1 d . . . . .
H19A H 0.034246 0.408873 0.251285 0.033 Uiso 1 1 calc R U . . .
H19B H -0.003706 0.397215 0.218165 0.033 Uiso 1 1 calc R U . . .
H19C H 0.013331 0.561794 0.232312 0.033 Uiso 1 1 calc R U . . .
C36 C 0.15196(6) 0.0367(3) 0.05576(11) 0.0211(5) Uani 1 1 d . . . . .
H36 H 0.172267 0.057438 0.084908 0.025 Uiso 1 1 calc R U . . .
C24 C 0.15693(6) 0.5369(3) 0.15176(11) 0.0236(5) Uani 1 1 d . . . . .
H24 H 0.176898 0.599154 0.159284 0.028 Uiso 1 1 calc R U . . .
C21 C 0.07324(7) 0.6916(3) 0.18675(11) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.056087 0.759075 0.200040 0.029 Uiso 1 1 calc R U . . .
C9 C -0.08201(7) 0.5699(3) 0.18722(12) 0.0294(6) Uani 1 1 d . . . . .
H9 H -0.059846 0.523742 0.193825 0.035 Uiso 1 1 calc R U . . .
C4 C -0.09370(7) 0.2268(3) 0.14532(12) 0.0278(5) Uani 1 1 d . . . . .
H4 H -0.104598 0.288036 0.173796 0.033 Uiso 1 1 calc R U . . .
C25 C 0.19361(6) 0.3272(3) 0.12693(11) 0.0240(5) Uani 1 1 d . . . . .
H25 H 0.193064 0.269350 0.088093 0.029 Uiso 1 1 calc R U . . .
C7 C -0.10879(6) 0.4829(3) 0.02143(11) 0.0233(5) Uani 1 1 d . . . . .
H7A H -0.112305 0.592245 0.012608 0.035 Uiso 1 1 calc R U . . .
H7B H -0.131211 0.433969 0.026234 0.035 Uiso 1 1 calc R U . . .
H7C H -0.097671 0.434013 -0.011812 0.035 Uiso 1 1 calc R U . . .
C30 C 0.19929(6) 0.2093(3) 0.17780(11) 0.0274(5) Uani 1 1 d . . . . .
H30A H 0.200477 0.262791 0.217111 0.033 Uiso 1 1 calc R U . . .
H30B H 0.179471 0.137326 0.176572 0.033 Uiso 1 1 calc R U . . .
C10 C -0.09573(7) 0.6535(4) 0.23261(12) 0.0315(6) Uani 1 1 d . . . . .
H10 H -0.083431 0.663665 0.270849 0.038 Uiso 1 1 calc R U . . .
C26 C 0.22444(7) 0.4376(4) 0.12769(13) 0.0318(6) Uani 1 1 d . . . . .
H26A H 0.226610 0.494106 0.166340 0.038 Uiso 1 1 calc R U . . .
H26B H 0.220812 0.513210 0.094671 0.038 Uiso 1 1 calc R U . . .
C3 C -0.08918(8) 0.0709(3) 0.15483(13) 0.0342(6) Uani 1 1 d . . . . .
H3 H -0.096616 0.024510 0.190295 0.041 Uiso 1 1 calc R U . . .
C29 C 0.23282(7) 0.1192(4) 0.17168(13) 0.0336(6) Uani 1 1 d . . . . .
H29A H 0.236697 0.048519 0.206303 0.040 Uiso 1 1 calc R U . . .
H29B H 0.230589 0.056693 0.134483 0.040 Uiso 1 1 calc R U . . .
C39 C 0.19213(7) -0.1039(4) -0.03708(13) 0.0349(6) Uani 1 1 d . . . . .
H39A H 0.173943 -0.131489 -0.068713 0.042 Uiso 1 1 calc R U . . .
H39B H 0.214752 -0.135988 -0.050995 0.042 Uiso 1 1 calc R U . . .
C27 C 0.25757(7) 0.3452(4) 0.11982(14) 0.0370(7) Uani 1 1 d . . . . .
H27A H 0.255669 0.293087 0.080223 0.044 Uiso 1 1 calc R U . . .
H27B H 0.277608 0.415898 0.120575 0.044 Uiso 1 1 calc R U . . .
C40 C 0.18557(7) -0.1888(3) 0.02095(14) 0.0335(6) Uani 1 1 d . . . . .
H40A H 0.204684 -0.167892 0.051766 0.040 Uiso 1 1 calc R U . . .
H40B H 0.184809 -0.300741 0.013323 0.040 Uiso 1 1 calc R U . . .
C28 C 0.26362(7) 0.2261(4) 0.16939(13) 0.0385(7) Uani 1 1 d . . . . .
H28A H 0.284537 0.165459 0.162170 0.046 Uiso 1 1 calc R U . . .
H28B H 0.267708 0.278769 0.208640 0.046 Uiso 1 1 calc R U . . .
C32 C 0.01452(6) 0.1689(3) 0.13907(11) 0.0207(5) Uani 1 1 d . . . . .
H32 H -0.008357 0.175447 0.151686 0.025 Uiso 1 1 calc R U . . .
C33 C 0.02997(6) 0.0387(3) 0.11637(11) 0.0220(5) Uani 1 1 d . . . . .
H33 H 0.019830 -0.060015 0.110630 0.026 Uiso 1 1 calc R U . . .
C16 C 0.01769(6) 0.6317(3) 0.06786(10) 0.0201(4) Uani 1 1 d . . . . .
H16 H 0.041036 0.664410 0.066828 0.024 Uiso 1 1 calc R U . . .
C15 C -0.00775(7) 0.6868(3) 0.02647(11) 0.0225(5) Uani 1 1 d . . . . .
H15 H -0.002023 0.758849 -0.003256 0.027 Uiso 1 1 calc R U . . .
C5 C -0.08218(6) 0.2923(3) 0.09393(10) 0.0197(4) Uani 1 1 d . . . . .
C1 C -0.06319(7) 0.0565(3) 0.06221(12) 0.0278(5) Uani 1 1 d . . . . .
H1 H -0.052379 -0.003199 0.033176 0.033 Uiso 1 1 calc R U . . .
C37 C 0.15838(6) 0.1232(3) -0.00233(11) 0.0251(5) Uani 1 1 d . . . . .
H37A H 0.138842 0.104898 -0.032589 0.030 Uiso 1 1 calc R U . . .
H37B H 0.159639 0.234751 0.005971 0.030 Uiso 1 1 calc R U . . .
C11 C -0.12771(7) 0.7219(3) 0.22119(12) 0.0301(6) Uani 1 1 d . . . . .
H11 H -0.137643 0.782603 0.250932 0.036 Uiso 1 1 calc R U . . .
C12 C -0.14480(7) 0.6997(3) 0.16544(13) 0.0316(6) Uani 1 1 d . . . . .
H12 H -0.166947 0.745418 0.157917 0.038 Uiso 1 1 calc R U . . .
C41 C 0.15129(7) -0.1362(3) 0.04400(13) 0.0287(5) Uani 1 1 d . . . . .
H41A H 0.147179 -0.191427 0.081691 0.034 Uiso 1 1 calc R U . . .
H41B H 0.132091 -0.161148 0.013840 0.034 Uiso 1 1 calc R U . . .
C2 C -0.07388(7) -0.0165(3) 0.11275(13) 0.0309(6) Uani 1 1 d . . . . .
H2 H -0.070754 -0.123854 0.118240 0.037 Uiso 1 1 calc R U . . .
C38 C 0.19211(7) 0.0701(3) -0.02748(12) 0.0304(6) Uani 1 1 d . . . . .
H38A H 0.211902 0.098912 0.000853 0.037 Uiso 1 1 calc R U . . .
H38B H 0.194996 0.122340 -0.066270 0.037 Uiso 1 1 calc R U . . .
Ni2 Ni 0.38550(2) 0.14899(5) 0.38870(2) 0.01815(11) Uani 1 1 d . . . . .
N8 N 0.52568(5) 0.0249(2) 0.38371(8) 0.0189(4) Uani 1 1 d . . . . .
N11 N 0.42872(5) 0.2348(2) 0.38603(8) 0.0189(4) Uani 1 1 d . . . . .
N12 N 0.37520(5) 0.3386(2) 0.43016(9) 0.0210(4) Uani 1 1 d . . . . .
N14 N 0.34146(5) 0.0365(2) 0.37788(9) 0.0223(4) Uani 1 1 d . . . . .
N13 N 0.40311(5) -0.0212(2) 0.35259(9) 0.0211(4) Uani 1 1 d . . . . .
N9 N 0.62985(6) -0.1246(3) 0.37224(11) 0.0344(5) Uani 1 1 d . . . . .
C61 C 0.45840(6) 0.1962(3) 0.36163(10) 0.0186(4) Uani 1 1 d . . . . .
C46 C 0.60102(6) -0.0430(3) 0.36056(11) 0.0209(5) Uani 1 1 d . . . . .
C75 C 0.38001(6) -0.1388(3) 0.34092(11) 0.0237(5) Uani 1 1 d . . . . .
C64 C 0.43089(6) 0.3869(3) 0.40305(10) 0.0203(4) Uani 1 1 d . . . . .
C62 C 0.48032(6) 0.3253(3) 0.36315(11) 0.0212(5) Uani 1 1 d . . . . .
H62 H 0.502822 0.329492 0.348802 0.025 Uiso 1 1 calc R U . . .
C57 C 0.48596(6) -0.1349(3) 0.43225(10) 0.0203(4) Uani 1 1 d . . . . .
H57 H 0.463065 -0.172314 0.434677 0.024 Uiso 1 1 calc R U . . .
C58 C 0.49373(6) -0.0307(3) 0.38748(10) 0.0186(4) Uani 1 1 d . . . . .
C55 C 0.54577(6) -0.1264(3) 0.46866(10) 0.0214(5) Uani 1 1 d . . . . .
H55 H 0.564299 -0.159200 0.495891 0.026 Uiso 1 1 calc R U . . .
C72 C 0.43428(6) -0.0656(3) 0.33554(10) 0.0202(5) Uani 1 1 d . . . . .
C76 C 0.34619(6) -0.0998(3) 0.35516(11) 0.0246(5) Uani 1 1 d . . . . .
H76 H 0.327522 -0.169929 0.348494 0.030 Uiso 1 1 calc R U . . .
C74 C 0.39707(7) -0.2627(3) 0.31649(12) 0.0265(5) Uani 1 1 d . . . . .
H74 H 0.387315 -0.359004 0.304686 0.032 Uiso 1 1 calc R U . . .
C65 C 0.40053(6) 0.4377(3) 0.42874(11) 0.0219(5) Uani 1 1 d . . . . .
H65 H 0.398626 0.538747 0.444194 0.026 Uiso 1 1 calc R U . . .
C47 C 0.58704(6) 0.0472(3) 0.41322(10) 0.0208(5) Uani 1 1 d . . . . .
C60 C 0.48146(6) 0.0436(3) 0.27849(11) 0.0245(5) Uani 1 1 d . . . . .
H60A H 0.502145 0.108707 0.281315 0.037 Uiso 1 1 calc R U . . .
H60B H 0.464189 0.087438 0.249075 0.037 Uiso 1 1 calc R U . . .
H60C H 0.487694 -0.059736 0.265634 0.037 Uiso 1 1 calc R U . . .
C49 C 0.58256(7) 0.2186(3) 0.39779(11) 0.0241(5) Uani 1 1 d . . . . .
C50 C 0.56424(7) 0.3067(3) 0.43565(14) 0.0296(6) Uani 1 1 d . . . . .
H50 H 0.554696 0.263684 0.470006 0.035 Uiso 1 1 calc R U . . .
C44 C 0.59496(7) -0.1335(3) 0.25839(12) 0.0258(5) Uani 1 1 d . . . . .
H44 H 0.583001 -0.135518 0.219656 0.031 Uiso 1 1 calc R U . . .
N4 N 0.59853(9) 0.2759(3) 0.35028(12) 0.0493(8) Uani 1 1 d . . . . .
C48 C 0.61212(7) 0.0367(3) 0.46991(11) 0.0272(5) Uani 1 1 d . . . . .
H48A H 0.633707 0.090141 0.462703 0.041 Uiso 1 1 calc R U . . .
H48B H 0.617108 -0.071347 0.479200 0.041 Uiso 1 1 calc R U . . .
H48C H 0.601509 0.084623 0.503900 0.041 Uiso 1 1 calc R U . . .
C77 C 0.30554(6) 0.0790(3) 0.38926(11) 0.0243(5) Uani 1 1 d . . . . .
H77 H 0.305889 0.189852 0.400935 0.029 Uiso 1 1 calc R U . . .
C73 C 0.43137(7) -0.2164(3) 0.31291(11) 0.0247(5) Uani 1 1 d . . . . .
H73 H 0.449454 -0.275753 0.297933 0.030 Uiso 1 1 calc R U . . .
C67 C 0.35276(7) 0.4501(3) 0.52394(12) 0.0279(5) Uani 1 1 d . . . . .
H67A H 0.365454 0.548027 0.520574 0.033 Uiso 1 1 calc R U . . .
H67B H 0.367678 0.378352 0.548548 0.033 Uiso 1 1 calc R U . . .
C81 C 0.24407(7) 0.1166(4) 0.34867(13) 0.0333(6) Uani 1 1 d . . . . .
H81A H 0.244904 0.226567 0.359863 0.040 Uiso 1 1 calc R U . . .
H81B H 0.227749 0.105079 0.312684 0.040 Uiso 1 1 calc R U . . .
C68 C 0.31912(8) 0.4783(4) 0.55434(13) 0.0343(6) Uani 1 1 d . . . . .
H68A H 0.324540 0.524040 0.594592 0.041 Uiso 1 1 calc R U . . .
H68B H 0.307239 0.379192 0.559849 0.041 Uiso 1 1 calc R U . . .
C43 C 0.62475(8) -0.2183(4) 0.27033(13) 0.0350(6) Uani 1 1 d . . . . .
H43 H 0.633778 -0.280392 0.240078 0.042 Uiso 1 1 calc R U . . .
C80 C 0.23115(7) 0.0235(4) 0.40027(14) 0.0369(6) Uani 1 1 d . . . . .
H80A H 0.228682 -0.085402 0.388033 0.044 Uiso 1 1 calc R U . . .
H80B H 0.208091 0.061674 0.409832 0.044 Uiso 1 1 calc R U . . .
C70 C 0.28774(7) 0.5249(4) 0.45303(15) 0.0389(7) Uani 1 1 d . . . . .
H70A H 0.274084 0.601738 0.428716 0.047 Uiso 1 1 calc R U . . .
H70B H 0.273731 0.430094 0.454382 0.047 Uiso 1 1 calc R U . . .
C78 C 0.29292(7) -0.0103(4) 0.44226(12) 0.0330(6) Uani 1 1 d . . . . .
H78A H 0.308804 0.008534 0.478312 0.040 Uiso 1 1 calc R U . . .
H78B H 0.293436 -0.121460 0.433173 0.040 Uiso 1 1 calc R U . . .
C79 C 0.25618(7) 0.0356(4) 0.45590(13) 0.0379(7) Uani 1 1 d . . . . .
H79A H 0.248183 -0.031932 0.487862 0.046 Uiso 1 1 calc R U . . .
H79B H 0.256333 0.142444 0.471051 0.046 Uiso 1 1 calc R U . . .
C69 C 0.29506(8) 0.5860(4) 0.51659(15) 0.0398(7) Uani 1 1 d . . . . .
H69A H 0.272986 0.597266 0.536010 0.048 Uiso 1 1 calc R U . . .
H69B H 0.305906 0.688633 0.514865 0.048 Uiso 1 1 calc R U . . .
C42 C 0.64099(8) -0.2106(5) 0.32700(15) 0.0458(8) Uani 1 1 d . . . . .
H42 H 0.661428 -0.269592 0.334965 0.055 Uiso 1 1 calc R U . . .
C51 C 0.56029(8) 0.4608(4) 0.4216(2) 0.0518(10) Uani 1 1 d . . . . .
H51 H 0.547418 0.524950 0.446280 0.062 Uiso 1 1 calc R U . . .
C52 C 0.57482(13) 0.5226(4) 0.3720(2) 0.0691(15) Uani 1 1 d . . . . .
H52 H 0.572010 0.628187 0.362115 0.083 Uiso 1 1 calc R U . . .
C53 C 0.59301(15) 0.4288(4) 0.33835(16) 0.0741(16) Uani 1 1 d . . . . .
H53 H 0.602707 0.471089 0.304004 0.089 Uiso 1 1 calc R U . . .
C54 C 0.55131(6) -0.0210(3) 0.42334(10) 0.0194(4) Uani 1 1 d . . . . .
C59 C 0.46621(6) 0.0347(3) 0.34082(10) 0.0192(4) Uani 1 1 d . . . . .
C63 C 0.46317(6) 0.4456(3) 0.38937(11) 0.0223(5) Uani 1 1 d . . . . .
H63 H 0.471590 0.546802 0.396551 0.027 Uiso 1 1 calc R U . . .
C45 C 0.58299(7) -0.0457(3) 0.30410(11) 0.0249(5) Uani 1 1 d . . . . .
H45 H 0.562427 0.013076 0.297104 0.030 Uiso 1 1 calc R U . . .
C56 C 0.51250(7) -0.1822(3) 0.47301(11) 0.0224(5) Uani 1 1 d . . . . .
H56 H 0.507915 -0.252943 0.503929 0.027 Uiso 1 1 calc R U . . .
C66 C 0.34447(6) 0.3824(3) 0.46150(11) 0.0233(5) Uani 1 1 d . . . . .
H66 H 0.330933 0.286351 0.467036 0.028 Uiso 1 1 calc R U . . .
C71 C 0.32115(7) 0.4901(3) 0.42298(12) 0.0300(6) Uani 1 1 d . . . . .
H71A H 0.315405 0.442412 0.383187 0.036 Uiso 1 1 calc R U . . .
H71B H 0.333635 0.587220 0.416494 0.036 Uiso 1 1 calc R U . . .
C82 C 0.28016(7) 0.0636(4) 0.33364(12) 0.0318(6) Uani 1 1 d . . . . .
H82A H 0.288229 0.126805 0.300444 0.038 Uiso 1 1 calc R U . . .
H82B H 0.279167 -0.044721 0.320201 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21074(4) -0.45785(15) 0.30755(5) 0.0760(3) Uani 1 1 d . . . . .
C83 C 0.32113(11) -0.3365(6) 0.20267(18) 0.0635(11) Uani 1 1 d D . . . .
H83A H 0.341002 -0.269276 0.214921 0.076 Uiso 0.568(13) 1 calc R U P A 1
H83B H 0.328636 -0.409863 0.172235 0.076 Uiso 0.568(13) 1 calc R U P A 1
H83C H 0.345868 -0.308239 0.209270 0.076 Uiso 0.432(13) 1 calc R U P A 2
H83D H 0.318553 -0.403582 0.166747 0.076 Uiso 0.432(13) 1 calc R U P A 2
Cl3 Cl 0.30842(3) -0.43770(12) 0.26546(4) 0.0643(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19308(3) -0.16141(14) 0.25216(5) 0.0733(3) Uani 1 1 d . . . . .
Cl4 Cl 0.28723(10) -0.2262(4) 0.1715(2) 0.0857(13) Uani 0.568(13) 1 d D . P A 1
C84 C 0.17974(10) -0.3100(6) 0.29923(16) 0.0638(12) Uani 1 1 d . . . . .
H84A H 0.175766 -0.267084 0.339321 0.077 Uiso 1 1 calc R U . . .
H84B H 0.157562 -0.353089 0.281955 0.077 Uiso 1 1 calc R U . . .
Cl4A Cl 0.2976(5) -0.1777(17) 0.1900(6) 0.224(6) Uani 0.432(13) 1 d D . 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 N10 1.846(2) . ?
Ni1 N7 1.972(2) . ?
Ni1 N5 1.964(2) . ?
Ni1 N6 1.8394(19) . ?
N10 C20 1.347(3) . ?
N10 C23 1.377(3) . ?
N7 C35 1.308(3) . ?
N7 C36 1.470(3) . ?
N5 C24 1.302(3) . ?
N5 C25 1.478(3) . ?
N3 C8 1.338(3) . ?
N3 C12 1.349(3) . ?
N2 C5 1.347(3) . ?
N2 C1 1.351(3) . ?
N6 C34 1.378(3) . ?
N6 C31 1.352(3) . ?
N1 C13 1.338(3) . ?
N1 C17 1.337(3) . ?
C13 C14 1.392(3) . ?
C13 C6 1.544(3) . ?
C20 C18 1.511(3) . ?
C20 C21 1.408(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(4) . ?
C34 C35 1.413(3) . ?
C34 C33 1.400(3) . ?
C17 C18 1.544(3) . ?
C17 C16 1.398(3) . ?
C23 C22 1.401(4) . ?
C23 C24 1.411(3) . ?
C18 C31 1.512(3) . ?
C18 C19 1.555(3) . ?
C31 C32 1.407(3) . ?
C8 C6 1.539(3) . ?
C8 C9 1.394(3) . ?
C6 C7 1.536(3) . ?
C6 C5 1.541(3) . ?
C35 H35 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.396(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.533(3) . ?
C36 C41 1.529(3) . ?
C24 H24 0.9500 . ?
C21 H21 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C4 C5 1.381(3) . ?
C25 H25 1.0000 . ?
C25 C30 1.534(4) . ?
C25 C26 1.532(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.532(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.535(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.374(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.517(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.526(4) . ?
C39 C38 1.531(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C33 1.394(3) . ?
C33 H33 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.529(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C2 H2 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Ni2 N11 1.838(2) . ?
Ni2 N12 1.948(2) . ?
Ni2 N14 1.967(2) . ?
Ni2 N13 1.841(2) . ?
N8 C58 1.337(3) . ?
N8 C54 1.341(3) . ?
N11 C61 1.349(3) . ?
N11 C64 1.379(3) . ?
N12 C65 1.309(3) . ?
N12 C66 1.472(3) . ?
N14 C76 1.309(3) . ?
N14 C77 1.479(3) . ?
N13 C75 1.373(3) . ?
N13 C72 1.348(3) . ?
N9 C46 1.334(3) . ?
N9 C42 1.350(4) . ?
C61 C62 1.408(3) . ?
C61 C59 1.518(3) . ?
C46 C47 1.541(3) . ?
C46 C45 1.395(3) . ?
C75 C76 1.411(4) . ?
C75 C74 1.395(4) . ?
C64 C65 1.414(3) . ?
C64 C63 1.404(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(3) . ?
C57 C56 1.385(3) . ?
C58 C59 1.544(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.393(3) . ?
C55 C56 1.387(4) . ?
C72 C73 1.408(3) . ?
C72 C59 1.512(3) . ?
C76 H76 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.396(4) . ?
C65 H65 0.9500 . ?
C47 C49 1.540(3) . ?
C47 C48 1.540(3) . ?
C47 C54 1.537(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.549(3) . ?
C49 C50 1.374(4) . ?
C49 N4 1.358(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.380(4) . ?
C44 C45 1.380(4) . ?
N4 C53 1.373(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.523(4) . ?
C77 C82 1.532(3) . ?
C73 H73 0.9500 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.530(4) . ?
C67 C66 1.524(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.520(4) . ?
C81 C82 1.531(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.531(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.371(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C79 1.522(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.520(5) . ?
C70 C71 1.529(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.529(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C42 H42 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.383(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.342(7) . ?
C53 H53 0.9500 . ?
C63 H63 0.9500 . ?
C45 H45 0.9500 . ?
C56 H56 0.9500 . ?
C66 H66 1.0000 . ?
C66 C71 1.524(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
Cl1 C84 1.762(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 Cl3 1.753(4) . ?
C83 Cl4 1.732(6) . ?
C83 Cl4A 1.670(8) . ?
Cl2 C84 1.766(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Ni1 N7 170.35(9) . . ?
N10 Ni1 N5 83.57(9) . . ?
N5 Ni1 N7 106.07(9) . . ?
N6 Ni1 N10 86.61(9) . . ?
N6 Ni1 N7 83.78(8) . . ?
N6 Ni1 N5 169.11(9) . . ?
C20 N10 Ni1 136.39(17) . . ?
C20 N10 C23 108.6(2) . . ?
C23 N10 Ni1 114.96(16) . . ?
C35 N7 Ni1 110.67(16) . . ?
C35 N7 C36 119.1(2) . . ?
C36 N7 Ni1 130.16(16) . . ?
C24 N5 Ni1 111.44(17) . . ?
C24 N5 C25 119.4(2) . . ?
C25 N5 Ni1 128.51(17) . . ?
C8 N3 C12 117.7(2) . . ?
C5 N2 C1 117.7(2) . . ?
C34 N6 Ni1 114.65(15) . . ?
C31 N6 Ni1 135.73(16) . . ?
C31 N6 C34 108.15(19) . . ?
C17 N1 C13 119.7(2) . . ?
N1 C13 C14 122.0(2) . . ?
N1 C13 C6 114.77(19) . . ?
C14 C13 C6 123.2(2) . . ?
N10 C20 C18 123.8(2) . . ?
N10 C20 C21 108.6(2) . . ?
C21 C20 C18 127.6(2) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(2) . . ?
C15 C14 H14 120.8 . . ?
N6 C34 C35 112.7(2) . . ?
N6 C34 C33 109.3(2) . . ?
C33 C34 C35 138.0(2) . . ?
N1 C17 C18 114.49(19) . . ?
N1 C17 C16 121.9(2) . . ?
C16 C17 C18 123.6(2) . . ?
N10 C23 C22 108.9(2) . . ?
N10 C23 C24 112.5(2) . . ?
C22 C23 C24 138.5(2) . . ?
C20 C18 C17 111.42(19) . . ?
C20 C18 C31 112.37(19) . . ?
C20 C18 C19 108.30(19) . . ?
C17 C18 C19 109.10(18) . . ?
C31 C18 C17 106.75(18) . . ?
C31 C18 C19 108.83(19) . . ?
N6 C31 C18 123.5(2) . . ?
N6 C31 C32 108.7(2) . . ?
C32 C31 C18 127.8(2) . . ?
N3 C8 C6 117.3(2) . . ?
N3 C8 C9 121.5(2) . . ?
C9 C8 C6 121.1(2) . . ?
C8 C6 C13 107.35(18) . . ?
C8 C6 C5 111.52(19) . . ?
C7 C6 C13 111.20(19) . . ?
C7 C6 C8 110.77(19) . . ?
C7 C6 C5 107.98(19) . . ?
C5 C6 C13 108.02(18) . . ?
N7 C35 C34 117.3(2) . . ?
N7 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C23 C22 H22 126.9 . . ?
C21 C22 C23 106.2(2) . . ?
C21 C22 H22 126.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N7 C36 H36 107.0 . . ?
N7 C36 C37 110.23(19) . . ?
N7 C36 C41 115.2(2) . . ?
C37 C36 H36 107.0 . . ?
C41 C36 H36 107.0 . . ?
C41 C36 C37 110.0(2) . . ?
N5 C24 C23 117.4(2) . . ?
N5 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C20 C21 H21 126.2 . . ?
C22 C21 C20 107.6(2) . . ?
C22 C21 H21 126.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
N5 C25 H25 107.1 . . ?
N5 C25 C30 108.8(2) . . ?
N5 C25 C26 116.3(2) . . ?
C30 C25 H25 107.1 . . ?
C26 C25 H25 107.1 . . ?
C26 C25 C30 110.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 C25 110.8(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C25 C26 C27 109.1(2) . . ?
H26A C26 H26B 108.3 . . ?
C27 C26 H26A 109.9 . . ?
C27 C26 H26B 109.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C28 C29 C30 111.2(3) . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C40 C39 C38 111.1(2) . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 C26 111.2(2) . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C39 C40 C41 109.9(2) . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C29 C28 C27 111.2(2) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C31 C32 H32 126.1 . . ?
C33 C32 C31 107.8(2) . . ?
C33 C32 H32 126.1 . . ?
C34 C33 H33 127.0 . . ?
C32 C33 C34 106.1(2) . . ?
C32 C33 H33 127.0 . . ?
C17 C16 H16 120.8 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 H16 120.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
N2 C5 C6 115.0(2) . . ?
N2 C5 C4 122.0(2) . . ?
C4 C5 C6 123.0(2) . . ?
N2 C1 H1 118.3 . . ?
N2 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 C36 110.8(2) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 H11 120.9 . . ?
N3 C12 C11 124.0(2) . . ?
N3 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C36 C41 H41A 109.6 . . ?
C36 C41 H41B 109.6 . . ?
C40 C41 C36 110.4(2) . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 C39 111.1(2) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N11 Ni2 N12 83.56(9) . . ?
N11 Ni2 N14 169.24(9) . . ?
N11 Ni2 N13 86.99(9) . . ?
N12 Ni2 N14 106.01(9) . . ?
N13 Ni2 N12 170.11(9) . . ?
N13 Ni2 N14 83.67(9) . . ?
C58 N8 C54 119.7(2) . . ?
C61 N11 Ni2 135.68(17) . . ?
C61 N11 C64 108.3(2) . . ?
C64 N11 Ni2 114.84(16) . . ?
C65 N12 Ni2 111.64(16) . . ?
C65 N12 C66 118.2(2) . . ?
C66 N12 Ni2 130.12(16) . . ?
C76 N14 Ni2 110.84(17) . . ?
C76 N14 C77 116.9(2) . . ?
C77 N14 Ni2 132.23(16) . . ?
C75 N13 Ni2 115.32(17) . . ?
C72 N13 Ni2 136.17(17) . . ?
C72 N13 C75 108.5(2) . . ?
C46 N9 C42 117.2(2) . . ?
N11 C61 C62 108.7(2) . . ?
N11 C61 C59 123.3(2) . . ?
C62 C61 C59 127.9(2) . . ?
N9 C46 C47 117.2(2) . . ?
N9 C46 C45 121.7(2) . . ?
C45 C46 C47 120.9(2) . . ?
N13 C75 C76 112.3(2) . . ?
N13 C75 C74 109.3(2) . . ?
C74 C75 C76 138.3(2) . . ?
N11 C64 C65 112.0(2) . . ?
N11 C64 C63 109.1(2) . . ?
C63 C64 C65 138.8(2) . . ?
C61 C62 H62 126.1 . . ?
C63 C62 C61 107.9(2) . . ?
C63 C62 H62 126.1 . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.3(2) . . ?
N8 C58 C57 121.8(2) . . ?
N8 C58 C59 115.0(2) . . ?
C57 C58 C59 123.2(2) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
C56 C55 C54 118.3(2) . . ?
N13 C72 C73 108.5(2) . . ?
N13 C72 C59 123.8(2) . . ?
C73 C72 C59 127.7(2) . . ?
N14 C76 C75 117.6(2) . . ?
N14 C76 H76 121.2 . . ?
C75 C76 H76 121.2 . . ?
C75 C74 H74 126.9 . . ?
C75 C74 C73 106.1(2) . . ?
C73 C74 H74 126.9 . . ?
N12 C65 C64 116.7(2) . . ?
N12 C65 H65 121.6 . . ?
C64 C65 H65 121.6 . . ?
C49 C47 C46 111.4(2) . . ?
C49 C47 C48 107.15(19) . . ?
C48 C47 C46 111.0(2) . . ?
C54 C47 C46 106.45(18) . . ?
C54 C47 C49 108.6(2) . . ?
C54 C47 C48 112.3(2) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
C50 C49 C47 117.4(2) . . ?
N4 C49 C47 118.7(2) . . ?
N4 C49 C50 123.8(3) . . ?
C49 C50 H50 121.4 . . ?
C49 C50 C51 117.1(3) . . ?
C51 C50 H50 121.4 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C45 C44 C43 118.3(2) . . ?
C49 N4 C53 115.7(3) . . ?
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 . . ?
N14 C77 H77 106.9 . . ?
N14 C77 C78 111.2(2) . . ?
N14 C77 C82 113.4(2) . . ?
C78 C77 H77 106.9 . . ?
C78 C77 C82 111.1(2) . . ?
C82 C77 H77 106.9 . . ?
C72 C73 H73 126.2 . . ?
C74 C73 C72 107.5(2) . . ?
C74 C73 H73 126.2 . . ?
H67A C67 H67B 108.2 . . ?
C68 C67 H67A 109.8 . . ?
C68 C67 H67B 109.8 . . ?
C66 C67 H67A 109.8 . . ?
C66 C67 H67B 109.8 . . ?
C66 C67 C68 109.6(2) . . ?
H81A C81 H81B 108.0 . . ?
C80 C81 H81A 109.4 . . ?
C80 C81 H81B 109.4 . . ?
C80 C81 C82 111.0(2) . . ?
C82 C81 H81A 109.4 . . ?
C82 C81 H81B 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C67 C68 H68B 109.4 . . ?
C67 C68 C69 111.1(2) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C44 C43 H43 120.9 . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 H43 120.9 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 C79 110.7(2) . . ?
H80A C80 H80B 108.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H70A C70 H70B 107.9 . . ?
C69 C70 H70A 109.3 . . ?
C69 C70 H70B 109.3 . . ?
C69 C70 C71 111.7(2) . . ?
C71 C70 H70A 109.3 . . ?
C71 C70 H70B 109.3 . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
C77 C78 C79 112.0(2) . . ?
H78A C78 H78B 107.9 . . ?
C79 C78 H78A 109.2 . . ?
C79 C78 H78B 109.2 . . ?
C80 C79 C78 111.6(2) . . ?
C80 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C78 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
H79A C79 H79B 108.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 C68 111.3(3) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
N9 C42 C43 124.3(3) . . ?
N9 C42 H42 117.8 . . ?
C43 C42 H42 117.8 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(3) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 121.0 . . ?
C53 C52 C51 117.9(3) . . ?
C53 C52 H52 121.0 . . ?
N4 C53 H53 117.8 . . ?
C52 C53 N4 124.3(4) . . ?
C52 C53 H53 117.8 . . ?
N8 C54 C55 121.9(2) . . ?
N8 C54 C47 114.9(2) . . ?
C55 C54 C47 123.2(2) . . ?
C61 C59 C58 106.20(18) . . ?
C61 C59 C60 108.91(19) . . ?
C58 C59 C60 109.46(19) . . ?
C72 C59 C61 112.32(19) . . ?
C72 C59 C58 111.16(19) . . ?
C72 C59 C60 108.72(19) . . ?
C64 C63 H63 127.0 . . ?
C62 C63 C64 106.0(2) . . ?
C62 C63 H63 127.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
N12 C66 C67 114.1(2) . . ?
N12 C66 H66 106.9 . . ?
N12 C66 C71 111.1(2) . . ?
C67 C66 H66 106.9 . . ?
C67 C66 C71 110.7(2) . . ?
C71 C66 H66 106.9 . . ?
C70 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C66 C71 C70 111.2(2) . . ?
C66 C71 H71A 109.4 . . ?
C66 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C77 C82 H82A 109.7 . . ?
C77 C82 H82B 109.7 . . ?
C81 C82 C77 109.9(2) . . ?
C81 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
H83A C83 H83B 108.1 . . ?
H83C C83 H83D 107.9 . . ?
Cl3 C83 H83A 109.5 . . ?
Cl3 C83 H83B 109.5 . . ?
Cl3 C83 H83C 109.3 . . ?
Cl3 C83 H83D 109.3 . . ?
Cl4 C83 H83A 109.5 . . ?
Cl4 C83 H83B 109.5 . . ?
Cl4 C83 Cl3 110.6(3) . . ?
Cl4A C83 H83C 109.3 . . ?
Cl4A C83 H83D 109.3 . . ?
Cl4A C83 Cl3 111.7(3) . . ?
Cl1 C84 Cl2 111.9(2) . . ?
Cl1 C84 H84A 109.2 . . ?
Cl1 C84 H84B 109.2 . . ?
Cl2 C84 H84A 109.2 . . ?
Cl2 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?

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
Ni1 N10 C20 C18 3.9(4) . . . . ?
Ni1 N10 C20 C21 -178.00(19) . . . . ?
Ni1 N10 C23 C22 178.20(16) . . . . ?
Ni1 N10 C23 C24 -3.6(3) . . . . ?
Ni1 N7 C35 C34 4.0(3) . . . . ?
Ni1 N7 C36 C37 -66.5(3) . . . . ?
Ni1 N7 C36 C41 168.30(17) . . . . ?
Ni1 N5 C24 C23 1.5(3) . . . . ?
Ni1 N5 C25 C30 -65.9(3) . . . . ?
Ni1 N5 C25 C26 169.30(18) . . . . ?
Ni1 N6 C34 C35 -9.1(2) . . . . ?
Ni1 N6 C34 C33 168.78(16) . . . . ?
Ni1 N6 C31 C18 17.2(3) . . . . ?
Ni1 N6 C31 C32 -165.30(18) . . . . ?
N10 Ni1 N6 C34 -171.84(17) . . . . ?
N10 Ni1 N6 C31 -7.7(2) . . . . ?
N10 C20 C18 C17 -115.3(2) . . . . ?
N10 C20 C18 C31 4.4(3) . . . . ?
N10 C20 C18 C19 124.7(2) . . . . ?
N10 C20 C21 C22 0.1(3) . . . . ?
N10 C23 C22 C21 0.5(3) . . . . ?
N10 C23 C24 N5 1.3(3) . . . . ?
N7 Ni1 N6 C34 8.95(16) . . . . ?
N7 Ni1 N6 C31 173.1(2) . . . . ?
N7 C36 C37 C38 174.8(2) . . . . ?
N7 C36 C41 C40 -175.6(2) . . . . ?
N5 Ni1 N10 C20 -178.4(2) . . . . ?
N5 Ni1 N10 C23 3.49(17) . . . . ?
N5 Ni1 N6 C34 -146.2(4) . . . . ?
N5 Ni1 N6 C31 17.9(6) . . . . ?
N5 C25 C30 C29 173.5(2) . . . . ?
N5 C25 C26 C27 -176.7(2) . . . . ?
N3 C8 C6 C13 127.9(2) . . . . ?
N3 C8 C6 C7 6.4(3) . . . . ?
N3 C8 C6 C5 -113.9(2) . . . . ?
N3 C8 C9 C10 0.0(4) . . . . ?
N2 C1 C2 C3 -0.6(4) . . . . ?
N6 Ni1 N10 C20 -3.1(2) . . . . ?
N6 Ni1 N10 C23 178.76(18) . . . . ?
N6 C34 C35 N7 3.0(3) . . . . ?
N6 C34 C33 C32 -0.1(3) . . . . ?
N6 C31 C32 C33 0.4(3) . . . . ?
N1 C13 C14 C15 0.8(3) . . . . ?
N1 C13 C6 C8 79.1(2) . . . . ?
N1 C13 C6 C7 -159.6(2) . . . . ?
N1 C13 C6 C5 -41.3(3) . . . . ?
N1 C17 C18 C20 -166.27(19) . . . . ?
N1 C17 C18 C31 70.7(2) . . . . ?
N1 C17 C18 C19 -46.7(3) . . . . ?
N1 C17 C16 C15 1.6(3) . . . . ?
C13 N1 C17 C18 -178.66(19) . . . . ?
C13 N1 C17 C16 -1.4(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C6 C5 N2 -58.7(2) . . . . ?
C13 C6 C5 C4 121.9(2) . . . . ?
C20 N10 C23 C22 -0.4(3) . . . . ?
C20 N10 C23 C24 177.8(2) . . . . ?
C20 C18 C31 N6 -13.6(3) . . . . ?
C20 C18 C31 C32 169.4(2) . . . . ?
C14 C13 C6 C8 -99.8(2) . . . . ?
C14 C13 C6 C7 21.5(3) . . . . ?
C14 C13 C6 C5 139.9(2) . . . . ?
C34 N6 C31 C18 -178.0(2) . . . . ?
C34 N6 C31 C32 -0.5(2) . . . . ?
C17 N1 C13 C14 0.2(3) . . . . ?
C17 N1 C13 C6 -178.70(19) . . . . ?
C17 C18 C31 N6 108.9(2) . . . . ?
C17 C18 C31 C32 -68.2(3) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?
C23 N10 C20 C18 -177.9(2) . . . . ?
C23 N10 C20 C21 0.2(3) . . . . ?
C23 C22 C21 C20 -0.4(3) . . . . ?
C18 C20 C21 C22 178.1(2) . . . . ?
C18 C17 C16 C15 178.5(2) . . . . ?
C18 C31 C32 C33 177.8(2) . . . . ?
C31 N6 C34 C35 -177.49(19) . . . . ?
C31 N6 C34 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C8 N3 C12 C11 -0.3(4) . . . . ?
C8 C6 C5 N2 -176.45(19) . . . . ?
C8 C6 C5 C4 4.1(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C6 C13 C14 C15 179.6(2) . . . . ?
C6 C8 C9 C10 178.2(3) . . . . ?
C35 N7 C36 C37 111.3(2) . . . . ?
C35 N7 C36 C41 -13.9(3) . . . . ?
C35 C34 C33 C32 177.0(3) . . . . ?
C22 C23 C24 N5 178.7(3) . . . . ?
C19 C18 C31 N6 -133.5(2) . . . . ?
C19 C18 C31 C32 49.5(3) . . . . ?
C36 N7 C35 C34 -174.2(2) . . . . ?
C36 C37 C38 C39 55.5(3) . . . . ?
C24 N5 C25 C30 104.4(3) . . . . ?
C24 N5 C25 C26 -20.4(3) . . . . ?
C24 C23 C22 C21 -177.0(3) . . . . ?
C21 C20 C18 C17 66.9(3) . . . . ?
C21 C20 C18 C31 -173.3(2) . . . . ?
C21 C20 C18 C19 -53.1(3) . . . . ?
C9 C8 C6 C13 -50.3(3) . . . . ?
C9 C8 C6 C7 -171.9(2) . . . . ?
C9 C8 C6 C5 67.8(3) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C4 C3 C2 C1 0.6(4) . . . . ?
C25 N5 C24 C23 -170.4(2) . . . . ?
C25 C30 C29 C28 55.6(3) . . . . ?
C25 C26 C27 C28 -58.7(3) . . . . ?
C7 C6 C5 N2 61.6(3) . . . . ?
C7 C6 C5 C4 -117.8(3) . . . . ?
C30 C25 C26 C27 59.2(3) . . . . ?
C30 C29 C28 C27 -54.6(3) . . . . ?
C10 C11 C12 N3 -1.0(5) . . . . ?
C26 C25 C30 C29 -58.2(3) . . . . ?
C26 C27 C28 C29 56.6(3) . . . . ?
C3 C4 C5 N2 1.5(4) . . . . ?
C3 C4 C5 C6 -179.1(2) . . . . ?
C39 C40 C41 C36 -59.1(3) . . . . ?
C40 C39 C38 C37 -55.7(3) . . . . ?
C33 C34 C35 N7 -174.0(3) . . . . ?
C16 C17 C18 C20 16.6(3) . . . . ?
C16 C17 C18 C31 -106.5(2) . . . . ?
C16 C17 C18 C19 136.1(2) . . . . ?
C5 N2 C1 C2 1.1(4) . . . . ?
C5 C4 C3 C2 -1.1(4) . . . . ?
C1 N2 C5 C6 179.1(2) . . . . ?
C1 N2 C5 C4 -1.5(4) . . . . ?
C37 C36 C41 C40 59.1(3) . . . . ?
C12 N3 C8 C6 -177.4(2) . . . . ?
C12 N3 C8 C9 0.8(4) . . . . ?
C41 C36 C37 C38 -57.1(3) . . . . ?
C38 C39 C40 C41 57.2(3) . . . . ?
Ni2 N11 C61 C62 166.61(18) . . . . ?
Ni2 N11 C61 C59 -17.2(4) . . . . ?
Ni2 N11 C64 C65 10.0(2) . . . . ?
Ni2 N11 C64 C63 -170.01(16) . . . . ?
Ni2 N12 C65 C64 -5.1(3) . . . . ?
Ni2 N12 C66 C67 131.3(2) . . . . ?
Ni2 N12 C66 C71 -102.7(2) . . . . ?
Ni2 N14 C76 C75 -2.2(3) . . . . ?
Ni2 N14 C77 C78 -110.3(2) . . . . ?
Ni2 N14 C77 C82 123.7(2) . . . . ?
Ni2 N13 C75 C76 4.6(3) . . . . ?
Ni2 N13 C75 C74 -177.05(17) . . . . ?
Ni2 N13 C72 C73 176.58(19) . . . . ?
Ni2 N13 C72 C59 -3.5(4) . . . . ?
N8 C58 C59 C61 -74.8(2) . . . . ?
N8 C58 C59 C72 162.78(19) . . . . ?
N8 C58 C59 C60 42.7(3) . . . . ?
N11 Ni2 N13 C75 -179.23(18) . . . . ?
N11 Ni2 N13 C72 3.7(2) . . . . ?
N11 C61 C62 C63 0.0(3) . . . . ?
N11 C61 C59 C58 -107.0(2) . . . . ?
N11 C61 C59 C72 14.7(3) . . . . ?
N11 C61 C59 C60 135.2(2) . . . . ?
N11 C64 C65 N12 -2.8(3) . . . . ?
N11 C64 C63 C62 0.5(3) . . . . ?
N12 Ni2 N11 C61 -175.8(2) . . . . ?
N12 Ni2 N11 C64 -10.18(16) . . . . ?
N12 C66 C71 C70 175.1(2) . . . . ?
N14 Ni2 N11 C61 -22.7(6) . . . . ?
N14 Ni2 N11 C64 143.0(4) . . . . ?
N14 Ni2 N13 C75 -4.58(17) . . . . ?
N14 Ni2 N13 C72 178.3(2) . . . . ?
N14 C77 C78 C79 178.3(2) . . . . ?
N14 C77 C82 C81 -177.5(2) . . . . ?
N13 Ni2 N11 C61 7.1(2) . . . . ?
N13 Ni2 N11 C64 172.71(17) . . . . ?
N13 C75 C76 N14 -1.3(3) . . . . ?
N13 C75 C74 C73 -0.7(3) . . . . ?
N13 C72 C73 C74 0.3(3) . . . . ?
N13 C72 C59 C61 -5.7(3) . . . . ?
N13 C72 C59 C58 113.2(2) . . . . ?
N13 C72 C59 C60 -126.3(2) . . . . ?
N9 C46 C47 C49 124.9(2) . . . . ?
N9 C46 C47 C48 5.5(3) . . . . ?
N9 C46 C47 C54 -116.9(2) . . . . ?
N9 C46 C45 C44 -0.4(4) . . . . ?
C61 N11 C64 C65 179.46(19) . . . . ?
C61 N11 C64 C63 -0.5(3) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C46 N9 C42 C43 0.4(5) . . . . ?
C46 C47 C49 C50 167.9(2) . . . . ?
C46 C47 C49 N4 -16.1(3) . . . . ?
C46 C47 C54 N8 -77.7(2) . . . . ?
C46 C47 C54 C55 100.1(2) . . . . ?
C75 N13 C72 C73 -0.7(3) . . . . ?
C75 N13 C72 C59 179.3(2) . . . . ?
C75 C74 C73 C72 0.3(3) . . . . ?
C64 N11 C61 C62 0.3(3) . . . . ?
C64 N11 C61 C59 176.5(2) . . . . ?
C62 C61 C59 C58 68.4(3) . . . . ?
C62 C61 C59 C72 -169.9(2) . . . . ?
C62 C61 C59 C60 -49.4(3) . . . . ?
C57 C58 C59 C61 102.5(2) . . . . ?
C57 C58 C59 C72 -19.9(3) . . . . ?
C57 C58 C59 C60 -140.1(2) . . . . ?
C58 N8 C54 C55 0.4(3) . . . . ?
C58 N8 C54 C47 178.2(2) . . . . ?
C58 C57 C56 C55 -0.1(3) . . . . ?
C72 N13 C75 C76 -177.6(2) . . . . ?
C72 N13 C75 C74 0.8(3) . . . . ?
C76 N14 C77 C78 71.3(3) . . . . ?
C76 N14 C77 C82 -54.7(3) . . . . ?
C76 C75 C74 C73 177.1(3) . . . . ?
C74 C75 C76 N14 -179.1(3) . . . . ?
C65 N12 C66 C67 -48.2(3) . . . . ?
C65 N12 C66 C71 77.8(3) . . . . ?
C65 C64 C63 C62 -179.5(3) . . . . ?
C47 C46 C45 C44 -176.6(2) . . . . ?
C47 C49 C50 C51 180.0(2) . . . . ?
C47 C49 N4 C53 178.9(3) . . . . ?
C49 C47 C54 N8 42.3(3) . . . . ?
C49 C47 C54 C55 -139.9(2) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C49 N4 C53 C52 3.6(6) . . . . ?
C50 C49 N4 C53 -5.3(4) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C44 C43 C42 N9 -0.3(6) . . . . ?
N4 C49 C50 C51 4.2(4) . . . . ?
C48 C47 C49 C50 -70.6(3) . . . . ?
C48 C47 C49 N4 105.5(3) . . . . ?
C48 C47 C54 N8 160.6(2) . . . . ?
C48 C47 C54 C55 -21.6(3) . . . . ?
C77 N14 C76 C75 176.6(2) . . . . ?
C77 C78 C79 C80 53.5(4) . . . . ?
C73 C72 C59 C61 174.3(2) . . . . ?
C73 C72 C59 C58 -66.9(3) . . . . ?
C73 C72 C59 C60 53.7(3) . . . . ?
C67 C68 C69 C70 55.7(3) . . . . ?
C67 C66 C71 C70 -57.1(3) . . . . ?
C81 C80 C79 C78 -54.8(4) . . . . ?
C68 C67 C66 N12 -175.1(2) . . . . ?
C68 C67 C66 C71 58.7(3) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C80 C81 C82 C77 -58.4(3) . . . . ?
C78 C77 C82 C81 56.4(3) . . . . ?
C69 C70 C71 C66 54.2(3) . . . . ?
C42 N9 C46 C47 176.3(3) . . . . ?
C42 N9 C46 C45 0.0(4) . . . . ?
C51 C52 C53 N4 -0.9(6) . . . . ?
C54 N8 C58 C57 0.7(3) . . . . ?
C54 N8 C58 C59 178.01(19) . . . . ?
C54 C55 C56 C57 1.1(3) . . . . ?
C54 C47 C49 C50 50.9(3) . . . . ?
C54 C47 C49 N4 -133.1(2) . . . . ?
C59 C61 C62 C63 -176.0(2) . . . . ?
C59 C72 C73 C74 -179.7(2) . . . . ?
C63 C64 C65 N12 177.2(3) . . . . ?
C45 C46 C47 C49 -58.8(3) . . . . ?
C45 C46 C47 C48 -178.1(2) . . . . ?
C45 C46 C47 C54 59.4(3) . . . . ?
C45 C44 C43 C42 -0.2(4) . . . . ?
C56 C57 C58 N8 -0.8(3) . . . . ?
C56 C57 C58 C59 -177.9(2) . . . . ?
C56 C55 C54 N8 -1.3(3) . . . . ?
C56 C55 C54 C47 -178.9(2) . . . . ?
C66 N12 C65 C64 174.5(2) . . . . ?
C66 C67 C68 C69 -58.1(3) . . . . ?
C71 C70 C69 C68 -53.4(4) . . . . ?
C82 C77 C78 C79 -54.4(3) . . . . ?
C82 C81 C80 C79 57.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.352
_oxdiff_exptl_absorpt_empirical_full_min 0.623
