# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ds11_0m
_database_code_depnum_ccdc_archive 'CCDC 1946048'
loop_
_audit_author_name
_audit_author_address
'Sridhar Banerjee'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H40 Ni O2 Se2, C16 H36 N'
_chemical_formula_sum            'C44 H76 N Ni O2 Se2'
_chemical_formula_weight         867.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2167(9)
_cell_length_b                   17.5848(13)
_cell_length_c                   22.4459(17)
_cell_angle_alpha                102.464(3)
_cell_angle_beta                 92.731(3)
_cell_angle_gamma                101.164(3)
_cell_volume                     4599.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      1.21
_cell_measurement_theta_min      22.850
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    2.038
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.750971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2004/1 (Bruker,2004) was used for absorption correction. R(int) was 0.0803 before and 0.0485 after correction. The Ratio of minimum to maximum transmission is 0.7510. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        22.847
_diffrn_reflns_theta_max         22.847
_diffrn_reflns_theta_min         1.213
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8169
_reflns_number_total             12543
_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 v7.34A (Bruker, 200?)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+4.6140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1452
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C39(H39A,H39B), C37(H37A,H37B), C38(H38A,H38B), C29(H29A,
 H29B), C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B), C30(H30A,H30B),
 C42(H42A,H42B), C43(H43A,H43B), C31(H31A,H31B), C81(H81A,H81B), C82(H82A,H82B),
  C85(H85A,H85B), C83(H83A,H83B), C79(H79A,H79B), C77(H77A,H77B), C78(H78A,
 H78B), C74(H74A,H74B), C75(H75A,H75B), C73(H73A,H73B), C87(H87A,H87B),
 C86(H86A,H86B)
2.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C49(H49), C12(H12), C10(H10), C53(H53), C55(H55), C6(H6), C4(H4)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C44(H44A,H44B,H44C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C72(H72A,
 H72B,H72C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C62(H62A,H62B,H62C),
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C19(H19A,H19B,H19C), C16(H16A,H16B,H16C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C80(H80A,H80B,
 H80C), C88(H88A,H88B,H88C), C84(H84A,H84B,H84C), C64(H64A,H64B,H64C), C63(H63A,
 H63B,H63C), C76(H76A,H76B,H76C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.67272(6) 0.96298(4) 0.28626(3) 0.0252(2) Uani 1 1 d . . . . .
Se2 Se 0.50980(6) 0.94811(4) 0.39161(3) 0.02295(19) Uani 1 1 d . . . . .
Ni1 Ni 0.48686(7) 0.93903(5) 0.29089(4) 0.0196(2) Uani 1 1 d . . . . .
Se4 Se 0.44995(6) 0.48692(4) 0.39031(3) 0.02494(19) Uani 1 1 d . . . . .
Se3 Se 0.25086(6) 0.42411(4) 0.28348(3) 0.0285(2) Uani 1 1 d . . . . .
Ni2 Ni 0.43802(7) 0.44353(5) 0.28835(4) 0.0223(2) Uani 1 1 d . . . . .
N1 N 0.4470(5) 0.6800(3) 0.2520(3) 0.0249(14) Uani 1 1 d . . . . .
C41 C 0.3794(6) 0.6089(4) 0.2045(3) 0.0272(17) Uani 1 1 d . . . . .
H41A H 0.429620 0.575077 0.187509 0.033 Uiso 1 1 calc R . . . .
H41B H 0.325049 0.578125 0.224939 0.033 Uiso 1 1 calc R . . . .
C39 C 0.7043(6) 0.7455(4) 0.1662(3) 0.0351(19) Uani 1 1 d . . . . .
H39A H 0.737474 0.787708 0.201431 0.042 Uiso 1 1 calc R . . . .
H39B H 0.671595 0.769423 0.136541 0.042 Uiso 1 1 calc R . . . .
C37 C 0.5317(6) 0.7302(4) 0.2216(3) 0.0263(17) Uani 1 1 d . . . . .
H37A H 0.491310 0.752783 0.193894 0.032 Uiso 1 1 calc R . . . .
H37B H 0.574605 0.774072 0.252996 0.032 Uiso 1 1 calc R . . . .
C38 C 0.6127(6) 0.6874(4) 0.1861(3) 0.0341(19) Uani 1 1 d . . . . .
H38A H 0.572284 0.649361 0.150201 0.041 Uiso 1 1 calc R . . . .
H38B H 0.646081 0.658183 0.211464 0.041 Uiso 1 1 calc R . . . .
C29 C 0.5031(6) 0.6458(4) 0.2992(3) 0.0296(18) Uani 1 1 d . . . . .
H29A H 0.444782 0.613711 0.316494 0.035 Uiso 1 1 calc R . . . .
H29B H 0.547577 0.610238 0.277942 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2996(6) 0.6988(5) 0.3819(3) 0.039(2) Uani 1 1 d . . . . .
H35A H 0.334556 0.753050 0.402782 0.047 Uiso 1 1 calc R . . . .
H35B H 0.351861 0.664954 0.386551 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3711(6) 0.7332(4) 0.2821(3) 0.0310(18) Uani 1 1 d . . . . .
H33A H 0.339068 0.755116 0.250919 0.037 Uiso 1 1 calc R . . . .
H33B H 0.417423 0.777497 0.311853 0.037 Uiso 1 1 calc R . . . .
C34 C 0.2734(6) 0.6947(4) 0.3151(3) 0.0347(19) Uani 1 1 d . . . . .
H34A H 0.211062 0.720546 0.310907 0.042 Uiso 1 1 calc R . . . .
H34B H 0.249021 0.639193 0.294011 0.042 Uiso 1 1 calc R . . . .
C30 C 0.5781(6) 0.7048(4) 0.3518(3) 0.035(2) Uani 1 1 d . . . . .
H30A H 0.554228 0.755181 0.357597 0.042 Uiso 1 1 calc R . . . .
H30B H 0.566495 0.685627 0.388920 0.042 Uiso 1 1 calc R . . . .
C42 C 0.3182(7) 0.6303(5) 0.1525(4) 0.045(2) Uani 1 1 d . . . . .
H42A H 0.271556 0.667073 0.169159 0.054 Uiso 1 1 calc R . . . .
H42B H 0.372334 0.656922 0.129480 0.054 Uiso 1 1 calc R . . . .
C32 C 0.7710(6) 0.7704(5) 0.4027(4) 0.045(2) Uani 1 1 d . . . . .
H32A H 0.849120 0.775096 0.396706 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.754598 0.745597 0.436309 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.753753 0.822475 0.411764 0.068 Uiso 1 1 calc GR . . . .
C43 C 0.2468(9) 0.5584(6) 0.1106(4) 0.073(3) Uani 1 1 d . . . . .
H43A H 0.292333 0.519086 0.098885 0.088 Uiso 1 1 calc R . . . .
H43B H 0.187839 0.535851 0.133067 0.088 Uiso 1 1 calc R . . . .
C44 C 0.1955(11) 0.5720(7) 0.0553(6) 0.114(5) Uani 1 1 d . . . . .
H44A H 0.162568 0.521805 0.028078 0.171 Uiso 1 1 calc GR . . . .
H44B H 0.251554 0.601315 0.035555 0.171 Uiso 1 1 calc GR . . . .
H44C H 0.138510 0.601976 0.065716 0.171 Uiso 1 1 calc GR . . . .
C36 C 0.1924(6) 0.6718(5) 0.4107(3) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.158829 0.617787 0.390485 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.140985 0.705575 0.406156 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.209988 0.675084 0.453394 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.7002(6) 0.7196(4) 0.3443(3) 0.0332(19) Uani 1 1 d . . . . .
H31A H 0.714231 0.746394 0.311083 0.040 Uiso 1 1 calc R . . . .
H31B H 0.723130 0.668954 0.333246 0.040 Uiso 1 1 calc R . . . .
C40 C 0.7956(7) 0.7058(5) 0.1380(4) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.762798 0.662257 0.104259 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.832954 0.686221 0.168264 0.068 Uiso 1 1 calc GR . . . .
H40C H 0.848864 0.743895 0.123508 0.068 Uiso 1 1 calc GR . . . .
C65 C 0.4372(6) 0.3662(4) 0.0724(3) 0.0298(18) Uani 1 1 d . . . . .
C50 C 0.3310(6) 0.3676(4) 0.1041(3) 0.0236(17) Uani 1 1 d . . . . .
C45 C 0.3345(6) 0.3907(4) 0.1685(3) 0.0271(18) Uani 1 1 d . . . . .
C47 C 0.1317(6) 0.3705(4) 0.1625(3) 0.0303(18) Uani 1 1 d . . . . .
H47 H 0.066463 0.371825 0.182116 0.036 Uiso 1 1 calc R . . . .
C48 C 0.1242(6) 0.3478(4) 0.0995(3) 0.0274(18) Uani 1 1 d . . . . .
C67 C 0.5016(6) 0.3075(5) 0.0943(3) 0.037(2) Uani 1 1 d . . . . .
H67A H 0.516918 0.322764 0.138054 0.055 Uiso 1 1 calc GR . . . .
H67B H 0.570876 0.308993 0.075665 0.055 Uiso 1 1 calc GR . . . .
H67C H 0.456686 0.254456 0.082625 0.055 Uiso 1 1 calc GR . . . .
C68 C 0.5165(6) 0.4496(4) 0.0886(3) 0.037(2) Uani 1 1 d . . . . .
H68A H 0.481566 0.486568 0.072885 0.056 Uiso 1 1 calc GR . . . .
H68B H 0.585693 0.446427 0.070697 0.056 Uiso 1 1 calc GR . . . .
H68C H 0.531115 0.467379 0.132338 0.056 Uiso 1 1 calc GR . . . .
C69 C 0.0083(6) 0.3231(5) 0.0615(3) 0.0342(19) Uani 1 1 d . . . . .
C49 C 0.2248(6) 0.3473(4) 0.0720(3) 0.0297(18) Uani 1 1 d . . . . .
H49 H 0.220498 0.332402 0.029459 0.036 Uiso 1 1 calc R . . . .
C70 C -0.0562(7) 0.2492(6) 0.0792(4) 0.065(3) Uani 1 1 d . . . . .
H70A H -0.016713 0.206627 0.068785 0.098 Uiso 1 1 calc GR . . . .
H70B H -0.129510 0.233461 0.057365 0.098 Uiso 1 1 calc GR . . . .
H70C H -0.063025 0.260826 0.122450 0.098 Uiso 1 1 calc GR . . . .
C72 C 0.0163(7) 0.3056(6) -0.0052(4) 0.060(3) Uani 1 1 d . . . . .
H72A H 0.054152 0.352760 -0.016680 0.090 Uiso 1 1 calc GR . . . .
H72B H -0.057588 0.288459 -0.026264 0.090 Uiso 1 1 calc GR . . . .
H72C H 0.057651 0.264240 -0.016221 0.090 Uiso 1 1 calc GR . . . .
C66 C 0.4163(6) 0.3408(5) 0.0025(3) 0.044(2) Uani 1 1 d . . . . .
H66A H 0.370494 0.288056 -0.009226 0.066 Uiso 1 1 calc GR . . . .
H66B H 0.486561 0.341227 -0.014975 0.066 Uiso 1 1 calc GR . . . .
H66C H 0.378582 0.377181 -0.012269 0.066 Uiso 1 1 calc GR . . . .
C71 C -0.0570(8) 0.3898(6) 0.0795(4) 0.069(3) Uani 1 1 d . . . . .
H71A H -0.060516 0.401851 0.123072 0.103 Uiso 1 1 calc GR . . . .
H71B H -0.131612 0.372668 0.059317 0.103 Uiso 1 1 calc GR . . . .
H71C H -0.019730 0.436561 0.067330 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.3090(5) 0.9195(4) 0.4539(3) 0.0204(16) Uani 1 1 d . . . . .
H12 H 0.356755 0.927219 0.489205 0.024 Uiso 1 1 calc R . . . .
C9 C 0.1675(5) 0.8948(4) 0.3455(3) 0.0200(16) Uani 1 1 d . . . . .
C11 C 0.1942(6) 0.9029(4) 0.4569(3) 0.0216(16) Uani 1 1 d . . . . .
C10 C 0.1264(6) 0.8918(4) 0.4014(3) 0.0196(16) Uani 1 1 d . . . . .
H10 H 0.049061 0.881880 0.402669 0.024 Uiso 1 1 calc R . . . .
C46 C 0.2341(6) 0.3914(4) 0.1973(3) 0.0251(17) Uani 1 1 d . . . . .
O3 O 0.4314(4) 0.4114(3) 0.2045(2) 0.0242(11) Uani 1 1 d . . . . .
O4 O 0.5929(4) 0.4636(3) 0.2911(2) 0.0261(11) Uani 1 1 d . . . . .
C52 C 0.6088(5) 0.5162(4) 0.3970(3) 0.0217(16) Uani 1 1 d . . . . .
C51 C 0.6584(6) 0.4986(4) 0.3424(3) 0.0214(16) Uani 1 1 d . . . . .
C53 C 0.6714(5) 0.5517(4) 0.4533(3) 0.0224(16) Uani 1 1 d . . . . .
H53 H 0.635307 0.562502 0.488802 0.027 Uiso 1 1 calc R . . . .
C54 C 0.7869(6) 0.5707(4) 0.4562(3) 0.0232(17) Uani 1 1 d . . . . .
C56 C 0.7771(6) 0.5153(4) 0.3447(3) 0.0218(16) Uani 1 1 d . . . . .
C61 C 0.8353(5) 0.4956(4) 0.2854(3) 0.0218(16) Uani 1 1 d . . . . .
C55 C 0.8374(5) 0.5498(4) 0.4000(3) 0.0184(16) Uani 1 1 d . . . . .
H55 H 0.915192 0.560199 0.401392 0.022 Uiso 1 1 calc R . . . .
C62 C 0.7978(6) 0.5338(5) 0.2361(3) 0.036(2) Uani 1 1 d . . . . .
H62A H 0.717384 0.522595 0.230507 0.054 Uiso 1 1 calc GR . . . .
H62B H 0.826539 0.512622 0.198351 0.054 Uiso 1 1 calc GR . . . .
H62C H 0.825537 0.590326 0.247945 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.3539(5) 0.9249(4) 0.3990(3) 0.0162(15) Uani 1 1 d . . . . .
C8 C 0.2861(6) 0.9124(4) 0.3440(3) 0.0209(16) Uani 1 1 d . . . . .
O2 O 0.3326(3) 0.9191(3) 0.29273(19) 0.0214(11) Uani 1 1 d . . . . .
O1 O 0.4642(4) 0.9238(3) 0.2072(2) 0.0232(11) Uani 1 1 d . . . . .
C1 C 0.6596(5) 0.9457(4) 0.2004(3) 0.0205(16) Uani 1 1 d . . . . .
C3 C 0.5308(5) 0.9142(4) 0.1071(3) 0.0195(16) Uani 1 1 d . . . . .
C6 C 0.7501(6) 0.9497(4) 0.1657(3) 0.0229(17) Uani 1 1 d . . . . .
H6 H 0.822153 0.961762 0.185273 0.028 Uiso 1 1 calc R . . . .
C21 C 0.4131(6) 0.8936(4) 0.0751(3) 0.0238(17) Uani 1 1 d . . . . .
C2 C 0.5501(5) 0.9279(4) 0.1725(3) 0.0204(16) Uani 1 1 d . . . . .
C5 C 0.7363(6) 0.9365(4) 0.1028(3) 0.0200(16) Uani 1 1 d . . . . .
C25 C 0.8357(6) 0.9447(4) 0.0637(3) 0.0264(17) Uani 1 1 d . . . . .
C24 C 0.4112(6) 0.8826(4) 0.0064(3) 0.0269(17) Uani 1 1 d . . . . .
H24A H 0.446324 0.931764 -0.003094 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.334961 0.867300 -0.011489 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.450970 0.841878 -0.009742 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.6264(6) 0.9193(4) 0.0754(3) 0.0253(17) Uani 1 1 d . . . . .
H4 H 0.616325 0.910757 0.033005 0.030 Uiso 1 1 calc R . . . .
C23 C 0.3511(6) 0.9617(4) 0.0993(3) 0.0329(19) Uani 1 1 d . . . . .
H23A H 0.349171 0.969106 0.142804 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.275914 0.947932 0.079886 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.389875 1.010072 0.089991 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.3481(6) 0.8151(4) 0.0885(3) 0.0318(19) Uani 1 1 d . . . . .
H22A H 0.384691 0.772438 0.072306 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.272822 0.803220 0.069529 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.346701 0.821019 0.131970 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.9442(7) 0.9377(7) 0.0970(4) 0.064(3) Uani 1 1 d . . . . .
H26A H 0.967952 0.983079 0.130760 0.096 Uiso 1 1 calc GR . . . .
H26B H 1.001301 0.935821 0.069152 0.096 Uiso 1 1 calc GR . . . .
H26C H 0.931403 0.889988 0.112142 0.096 Uiso 1 1 calc GR . . . .
C28 C 0.8565(8) 1.0272(5) 0.0493(5) 0.064(3) Uani 1 1 d . . . . .
H28A H 0.789373 1.034578 0.029373 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.915743 1.031577 0.022826 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.877581 1.067308 0.086727 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.0895(6) 0.8862(4) 0.2878(3) 0.0291(18) Uani 1 1 d . . . . .
C19 C 0.1113(6) 0.9664(4) 0.2685(3) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.095958 1.007229 0.301038 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.063435 0.962204 0.232302 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.188238 0.979808 0.260310 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.1641(6) 0.9891(4) 0.5554(3) 0.0331(19) Uani 1 1 d . . . . .
H16A H 0.242481 1.013313 0.560788 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.136297 0.990076 0.594831 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.124056 1.017940 0.533498 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.2086(6) 0.8561(4) 0.5557(3) 0.0299(18) Uani 1 1 d . . . . .
H14A H 0.196826 0.801543 0.533432 0.045 Uiso 1 1 calc GR . . . .
H14B H 0.179736 0.858347 0.594887 0.045 Uiso 1 1 calc GR . . . .
H14C H 0.287398 0.879104 0.561332 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.0228(6) 0.8653(5) 0.5125(3) 0.036(2) Uani 1 1 d . . . . .
H15A H -0.017955 0.894713 0.491468 0.054 Uiso 1 1 calc GR . . . .
H15B H -0.002901 0.866267 0.552340 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.010827 0.811145 0.489406 0.054 Uiso 1 1 calc GR . . . .
C13 C 0.1475(6) 0.9029(4) 0.5192(3) 0.0241(17) Uani 1 1 d . . . . .
C20 C -0.0344(6) 0.8655(5) 0.2977(3) 0.038(2) Uani 1 1 d . . . . .
H20A H -0.048088 0.819939 0.315502 0.057 Uiso 1 1 calc GR . . . .
H20B H -0.078653 0.853538 0.259050 0.057 Uiso 1 1 calc GR . . . .
H20C H -0.054330 0.909892 0.324734 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.1117(6) 0.8205(5) 0.2348(3) 0.0355(19) Uani 1 1 d . . . . .
H18A H 0.189186 0.831816 0.227324 0.053 Uiso 1 1 calc GR . . . .
H18B H 0.065675 0.818936 0.198518 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.093928 0.769947 0.245712 0.053 Uiso 1 1 calc GR . . . .
C81 C 0.3726(6) 0.2151(4) 0.2484(3) 0.0240(17) Uani 1 1 d . . . . .
H81A H 0.327176 0.243096 0.275986 0.029 Uiso 1 1 calc R . . . .
H81B H 0.410022 0.251948 0.225632 0.029 Uiso 1 1 calc R . . . .
N2 N 0.4614(5) 0.1910(3) 0.2865(2) 0.0240(14) Uani 1 1 d . . . . .
C82 C 0.2955(6) 0.1459(4) 0.2034(3) 0.0335(19) Uani 1 1 d . . . . .
H82A H 0.267255 0.104308 0.224355 0.040 Uiso 1 1 calc R . . . .
H82B H 0.337348 0.123940 0.170685 0.040 Uiso 1 1 calc R . . . .
C85 C 0.5325(6) 0.2670(4) 0.3268(3) 0.0227(16) Uani 1 1 d . . . . .
H85A H 0.557412 0.303463 0.300972 0.027 Uiso 1 1 calc R . . . .
H85B H 0.485331 0.291727 0.355289 0.027 Uiso 1 1 calc R . . . .
C83 C 0.1971(6) 0.1741(5) 0.1764(4) 0.040(2) Uani 1 1 d . . . . .
H83A H 0.225903 0.222594 0.163287 0.048 Uiso 1 1 calc R . . . .
H83B H 0.161222 0.133992 0.140512 0.048 Uiso 1 1 calc R . . . .
C58 C 0.8530(6) 0.5405(4) 0.5534(3) 0.0333(19) Uani 1 1 d . . . . .
H58A H 0.776986 0.520357 0.560190 0.050 Uiso 1 1 calc GR . . . .
H58B H 0.897160 0.561607 0.592095 0.050 Uiso 1 1 calc GR . . . .
H58C H 0.882943 0.498144 0.529826 0.050 Uiso 1 1 calc GR . . . .
C59 C 0.9795(6) 0.6404(5) 0.5117(3) 0.036(2) Uani 1 1 d . . . . .
H59A H 1.012240 0.599011 0.489028 0.054 Uiso 1 1 calc GR . . . .
H59B H 1.019553 0.661032 0.551570 0.054 Uiso 1 1 calc GR . . . .
H59C H 0.983765 0.682487 0.490266 0.054 Uiso 1 1 calc GR . . . .
C60 C 0.8076(6) 0.6725(4) 0.5565(3) 0.0337(19) Uani 1 1 d . . . . .
H60A H 0.810136 0.714910 0.535575 0.051 Uiso 1 1 calc GR . . . .
H60B H 0.850606 0.692554 0.595646 0.051 Uiso 1 1 calc GR . . . .
H60C H 0.731233 0.651722 0.562447 0.051 Uiso 1 1 calc GR . . . .
C57 C 0.8563(6) 0.6065(4) 0.5184(3) 0.0267(17) Uani 1 1 d . . . . .
C79 C 0.2928(6) 0.1219(4) 0.4158(3) 0.0334(19) Uani 1 1 d . . . . .
H79A H 0.226185 0.134735 0.433812 0.040 Uiso 1 1 calc R . . . .
H79B H 0.276632 0.065251 0.397261 0.040 Uiso 1 1 calc R . . . .
C80 C 0.3881(7) 0.1400(5) 0.4666(3) 0.042(2) Uani 1 1 d . . . . .
H80A H 0.453925 0.125955 0.449359 0.063 Uiso 1 1 calc GR . . . .
H80B H 0.366623 0.109596 0.496454 0.063 Uiso 1 1 calc GR . . . .
H80C H 0.403712 0.195738 0.485814 0.063 Uiso 1 1 calc GR . . . .
C77 C 0.4053(6) 0.1359(4) 0.3264(3) 0.0244(17) Uani 1 1 d . . . . .
H77A H 0.369626 0.085104 0.299704 0.029 Uiso 1 1 calc R . . . .
H77B H 0.463226 0.126334 0.353198 0.029 Uiso 1 1 calc R . . . .
C78 C 0.3181(6) 0.1676(4) 0.3656(3) 0.0320(19) Uani 1 1 d . . . . .
H78A H 0.249732 0.162312 0.339890 0.038 Uiso 1 1 calc R . . . .
H78B H 0.345744 0.223668 0.384217 0.038 Uiso 1 1 calc R . . . .
C74 C 0.5894(6) 0.1869(4) 0.1999(3) 0.0286(18) Uani 1 1 d . . . . .
H74A H 0.622473 0.241497 0.220656 0.034 Uiso 1 1 calc R . . . .
H74B H 0.533905 0.187964 0.167876 0.034 Uiso 1 1 calc R . . . .
C75 C 0.6810(6) 0.1465(4) 0.1709(3) 0.0294(18) Uani 1 1 d . . . . .
H75A H 0.650835 0.089796 0.156591 0.035 Uiso 1 1 calc R . . . .
H75B H 0.702636 0.167421 0.135596 0.035 Uiso 1 1 calc R . . . .
C73 C 0.5324(6) 0.1433(4) 0.2455(3) 0.0263(17) Uani 1 1 d . . . . .
H73A H 0.589359 0.130585 0.271087 0.032 Uiso 1 1 calc R . . . .
H73B H 0.485025 0.093497 0.223103 0.032 Uiso 1 1 calc R . . . .
C87 C 0.6816(6) 0.3313(4) 0.4144(3) 0.0276(17) Uani 1 1 d . . . . .
H87A H 0.754084 0.326523 0.430991 0.033 Uiso 1 1 calc R . . . .
H87B H 0.692910 0.378211 0.397402 0.033 Uiso 1 1 calc R . . . .
C88 C 0.6052(6) 0.3423(5) 0.4661(3) 0.038(2) Uani 1 1 d . . . . .
H88A H 0.533847 0.348146 0.450112 0.057 Uiso 1 1 calc GR . . . .
H88B H 0.638773 0.388990 0.497062 0.057 Uiso 1 1 calc GR . . . .
H88C H 0.595067 0.296512 0.483718 0.057 Uiso 1 1 calc GR . . . .
C86 C 0.6332(6) 0.2573(4) 0.3628(3) 0.0267(17) Uani 1 1 d . . . . .
H86A H 0.690477 0.247232 0.335398 0.032 Uiso 1 1 calc R . . . .
H86B H 0.612737 0.211440 0.380519 0.032 Uiso 1 1 calc R . . . .
C84 C 0.1100(6) 0.1897(5) 0.2211(4) 0.046(2) Uani 1 1 d . . . . .
H84A H 0.048850 0.204284 0.200856 0.069 Uiso 1 1 calc GR . . . .
H84B H 0.143391 0.232355 0.255346 0.069 Uiso 1 1 calc GR . . . .
H84C H 0.082650 0.142484 0.235352 0.069 Uiso 1 1 calc GR . . . .
C64 C 0.9654(6) 0.5189(5) 0.2962(3) 0.040(2) Uani 1 1 d . . . . .
H64A H 0.988153 0.574769 0.314847 0.060 Uiso 1 1 calc GR . . . .
H64B H 0.996828 0.507604 0.257730 0.060 Uiso 1 1 calc GR . . . .
H64C H 0.991478 0.488829 0.322832 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.8038(7) 0.4028(4) 0.2608(3) 0.039(2) Uani 1 1 d . . . . .
H63A H 0.821757 0.377392 0.292655 0.058 Uiso 1 1 calc GR . . . .
H63B H 0.845462 0.387693 0.226512 0.058 Uiso 1 1 calc GR . . . .
H63C H 0.725058 0.386611 0.248009 0.058 Uiso 1 1 calc GR . . . .
C76 C 0.7844(6) 0.1591(5) 0.2153(4) 0.040(2) Uani 1 1 d . . . . .
H76A H 0.841131 0.136396 0.194183 0.060 Uiso 1 1 calc GR . . . .
H76B H 0.765033 0.133879 0.248317 0.060 Uiso 1 1 calc GR . . . .
H76C H 0.812276 0.215169 0.231361 0.060 Uiso 1 1 calc GR . . . .
C27 C 0.8122(7) 0.8823(6) 0.0040(4) 0.074(4) Uani 1 1 d . . . . .
H27A H 0.798858 0.830225 0.012434 0.111 Uiso 1 1 calc GR . . . .
H27B H 0.875486 0.888647 -0.019559 0.111 Uiso 1 1 calc GR . . . .
H27C H 0.747213 0.888537 -0.018747 0.111 Uiso 1 1 calc GR . . . .


_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
Se1 Ni1 2.2394(11) . ?
Se1 C1 1.879(7) . ?
Se2 Ni1 2.2320(11) . ?
Se2 C7 1.892(6) . ?
Ni1 O2 1.853(4) . ?
Ni1 O1 1.839(4) . ?
Se4 Ni2 2.2388(11) . ?
Se4 C52 1.899(7) . ?
Se3 Ni2 2.2392(11) . ?
Se3 C46 1.885(7) . ?
Ni2 O3 1.837(4) . ?
Ni2 O4 1.852(4) . ?
N1 C41 1.524(8) . ?
N1 C37 1.512(8) . ?
N1 C29 1.524(8) . ?
N1 C33 1.523(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.509(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.516(10) . ?
C39 C40 1.520(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.512(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.520(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C34 1.503(10) . ?
C35 C36 1.526(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.553(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.488(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.493(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C31 1.534(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.450(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C65 C50 1.511(9) . ?
C65 C67 1.556(10) . ?
C65 C68 1.552(10) . ?
C65 C66 1.531(10) . ?
C50 C45 1.412(9) . ?
C50 C49 1.396(10) . ?
C45 C46 1.414(9) . ?
C45 O3 1.342(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.378(9) . ?
C47 C46 1.384(10) . ?
C48 C69 1.552(10) . ?
C48 C49 1.402(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.525(11) . ?
C69 C72 1.474(10) . ?
C69 C71 1.538(11) . ?
C49 H49 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C11 1.385(9) . ?
C12 C7 1.386(9) . ?
C9 C10 1.380(9) . ?
C9 C8 1.425(9) . ?
C9 C17 1.534(9) . ?
C11 C10 1.419(9) . ?
C11 C13 1.534(9) . ?
C10 H10 0.9300 . ?
O4 C51 1.326(8) . ?
C52 C51 1.396(9) . ?
C52 C53 1.397(9) . ?
C51 C56 1.419(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(9) . ?
C54 C55 1.438(9) . ?
C54 C57 1.539(10) . ?
C56 C61 1.543(9) . ?
C56 C55 1.366(9) . ?
C61 C62 1.510(9) . ?
C61 C64 1.556(10) . ?
C61 C63 1.570(10) . ?
C55 H55 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C7 C8 1.405(9) . ?
C8 O2 1.326(7) . ?
O1 C2 1.336(7) . ?
C1 C6 1.383(9) . ?
C1 C2 1.398(9) . ?
C3 C21 1.518(9) . ?
C3 C2 1.435(9) . ?
C3 C4 1.394(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(9) . ?
C21 C24 1.510(9) . ?
C21 C23 1.553(9) . ?
C21 C22 1.550(9) . ?
C5 C25 1.535(9) . ?
C5 C4 1.399(9) . ?
C25 C26 1.529(10) . ?
C25 C28 1.531(10) . ?
C25 C27 1.513(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C4 H4 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C17 C19 1.542(10) . ?
C17 C20 1.525(9) . ?
C17 C18 1.542(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C13 1.527(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.542(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C13 1.525(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 N2 1.529(8) . ?
C81 C82 1.523(9) . ?
N2 C85 1.521(8) . ?
N2 C77 1.543(8) . ?
N2 C73 1.526(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C83 1.532(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.498(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.520(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C58 C57 1.531(9) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C57 1.535(9) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C57 1.524(9) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.526(10) . ?
C79 C78 1.528(9) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.525(9) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.536(9) . ?
C74 C73 1.524(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.521(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.527(9) . ?
C87 C86 1.539(9) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C1 Se1 Ni1 93.1(2) . . ?
C7 Se2 Ni1 93.47(19) . . ?
Se2 Ni1 Se1 90.79(4) . . ?
O2 Ni1 Se1 178.64(14) . . ?
O2 Ni1 Se2 90.57(13) . . ?
O1 Ni1 Se1 90.55(14) . . ?
O1 Ni1 Se2 175.86(15) . . ?
O1 Ni1 O2 88.09(19) . . ?
C52 Se4 Ni2 93.1(2) . . ?
C46 Se3 Ni2 93.3(2) . . ?
Se4 Ni2 Se3 90.68(4) . . ?
O3 Ni2 Se4 177.92(15) . . ?
O3 Ni2 Se3 90.41(14) . . ?
O3 Ni2 O4 88.9(2) . . ?
O4 Ni2 Se4 89.92(15) . . ?
O4 Ni2 Se3 177.47(15) . . ?
C41 N1 C29 106.2(5) . . ?
C37 N1 C41 110.2(5) . . ?
C37 N1 C29 112.0(5) . . ?
C37 N1 C33 107.1(5) . . ?
C33 N1 C41 110.8(5) . . ?
C33 N1 C29 110.5(5) . . ?
N1 C41 H41A 108.6 . . ?
N1 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 N1 114.6(6) . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H39A C39 H39B 107.8 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.5(6) . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N1 C37 H37A 108.3 . . ?
N1 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 N1 115.9(6) . . ?
C38 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 C39 111.2(6) . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
N1 C29 H29A 108.0 . . ?
N1 C29 H29B 108.0 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 N1 117.1(5) . . ?
C30 C29 H29A 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H35A C35 H35B 108.1 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C34 C35 C36 110.2(6) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N1 C33 H33A 107.9 . . ?
N1 C33 H33B 107.9 . . ?
N1 C33 C34 117.4(6) . . ?
H33A C33 H33B 107.2 . . ?
C34 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
C35 C34 C33 115.9(6) . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 115.9(6) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.6(6) . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C42 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C44 C43 C42 115.4(8) . . ?
C44 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C31 C32 112.5(6) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C65 C67 109.9(6) . . ?
C50 C65 C68 110.8(6) . . ?
C50 C65 C66 113.3(6) . . ?
C68 C65 C67 107.2(6) . . ?
C66 C65 C67 107.9(6) . . ?
C66 C65 C68 107.4(6) . . ?
C45 C50 C65 121.1(6) . . ?
C49 C50 C65 122.7(6) . . ?
C49 C50 C45 116.2(6) . . ?
C50 C45 C46 120.2(7) . . ?
O3 C45 C50 122.0(6) . . ?
O3 C45 C46 117.8(6) . . ?
C48 C47 H47 119.3 . . ?
C48 C47 C46 121.4(6) . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C69 120.5(6) . . ?
C47 C48 C49 117.2(7) . . ?
C49 C48 C69 122.2(6) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C48 107.5(6) . . ?
C70 C69 C71 107.7(7) . . ?
C72 C69 C48 113.2(6) . . ?
C72 C69 C70 109.4(7) . . ?
C72 C69 C71 109.8(7) . . ?
C71 C69 C48 109.0(6) . . ?
C50 C49 C48 124.5(7) . . ?
C50 C49 H49 117.7 . . ?
C48 C49 H49 117.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C7 121.0(6) . . ?
C7 C12 H12 119.5 . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 C17 121.6(6) . . ?
C8 C9 C17 120.5(6) . . ?
C12 C11 C10 116.5(6) . . ?
C12 C11 C13 119.5(6) . . ?
C10 C11 C13 123.8(6) . . ?
C9 C10 C11 124.4(6) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C45 C46 Se3 115.9(5) . . ?
C47 C46 Se3 123.8(5) . . ?
C47 C46 C45 120.4(7) . . ?
C45 O3 Ni2 122.7(4) . . ?
C51 O4 Ni2 122.5(4) . . ?
C51 C52 Se4 115.5(5) . . ?
C51 C52 C53 122.6(6) . . ?
C53 C52 Se4 121.9(5) . . ?
O4 C51 C52 118.7(6) . . ?
O4 C51 C56 122.9(6) . . ?
C52 C51 C56 118.3(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 C55 117.2(6) . . ?
C53 C54 C57 120.0(6) . . ?
C55 C54 C57 122.6(6) . . ?
C51 C56 C61 120.0(6) . . ?
C55 C56 C51 118.6(6) . . ?
C55 C56 C61 121.4(6) . . ?
C56 C61 C64 113.2(6) . . ?
C56 C61 C63 107.1(5) . . ?
C62 C61 C56 113.1(6) . . ?
C62 C61 C64 108.4(5) . . ?
C62 C61 C63 108.2(6) . . ?
C64 C61 C63 106.6(6) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 C54 123.4(6) . . ?
C56 C55 H55 118.3 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C12 C7 Se2 123.3(5) . . ?
C12 C7 C8 122.1(6) . . ?
C8 C7 Se2 114.7(5) . . ?
C7 C8 C9 118.4(6) . . ?
O2 C8 C9 121.6(6) . . ?
O2 C8 C7 120.0(6) . . ?
C8 O2 Ni1 121.2(4) . . ?
C2 O1 Ni1 121.4(4) . . ?
C6 C1 Se1 123.8(5) . . ?
C6 C1 C2 120.7(6) . . ?
C2 C1 Se1 115.5(5) . . ?
C2 C3 C21 121.5(6) . . ?
C4 C3 C21 122.7(6) . . ?
C4 C3 C2 115.8(6) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.7(6) . . ?
C5 C6 H6 119.1 . . ?
C3 C21 C23 109.5(6) . . ?
C3 C21 C22 109.6(5) . . ?
C24 C21 C3 113.1(5) . . ?
C24 C21 C23 107.5(5) . . ?
C24 C21 C22 107.9(6) . . ?
C22 C21 C23 109.2(6) . . ?
O1 C2 C1 119.4(6) . . ?
O1 C2 C3 120.7(6) . . ?
C1 C2 C3 119.9(6) . . ?
C6 C5 C25 122.5(6) . . ?
C6 C5 C4 117.1(6) . . ?
C4 C5 C25 120.3(6) . . ?
C26 C25 C5 112.4(6) . . ?
C26 C25 C28 106.9(7) . . ?
C28 C25 C5 109.1(6) . . ?
C27 C25 C5 111.1(6) . . ?
C27 C25 C26 108.7(7) . . ?
C27 C25 C28 108.7(7) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C4 C5 124.8(6) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C17 C19 108.2(6) . . ?
C9 C17 C18 111.1(6) . . ?
C19 C17 C18 109.2(6) . . ?
C20 C17 C9 113.1(6) . . ?
C20 C17 C19 107.7(6) . . ?
C20 C17 C18 107.3(6) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C11 C13 C14 111.0(5) . . ?
C16 C13 C11 108.4(6) . . ?
C16 C13 C14 109.3(6) . . ?
C15 C13 C11 112.1(6) . . ?
C15 C13 C16 108.4(6) . . ?
C15 C13 C14 107.6(6) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H81A C81 H81B 107.6 . . ?
N2 C81 H81A 108.6 . . ?
N2 C81 H81B 108.6 . . ?
C82 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C82 C81 N2 114.6(5) . . ?
C81 N2 C77 110.4(5) . . ?
C85 N2 C81 107.3(5) . . ?
C85 N2 C77 110.4(5) . . ?
C85 N2 C73 111.6(5) . . ?
C73 N2 C81 111.1(5) . . ?
C73 N2 C77 106.1(5) . . ?
C81 C82 H82A 109.6 . . ?
C81 C82 H82B 109.6 . . ?
C81 C82 C83 110.4(6) . . ?
H82A C82 H82B 108.1 . . ?
C83 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
N2 C85 H85A 108.3 . . ?
N2 C85 H85B 108.3 . . ?
H85A C85 H85B 107.4 . . ?
C86 C85 N2 115.8(5) . . ?
C86 C85 H85A 108.3 . . ?
C86 C85 H85B 108.3 . . ?
C82 C83 H83A 108.9 . . ?
C82 C83 H83B 108.9 . . ?
H83A C83 H83B 107.7 . . ?
C84 C83 C82 113.5(6) . . ?
C84 C83 H83A 108.9 . . ?
C84 C83 H83B 108.9 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
C58 C57 C54 108.4(6) . . ?
C58 C57 C59 107.9(6) . . ?
C59 C57 C54 112.6(6) . . ?
C60 C57 C54 111.0(6) . . ?
C60 C57 C58 108.3(6) . . ?
C60 C57 C59 108.5(6) . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 H79A 108.8 . . ?
C80 C79 H79B 108.8 . . ?
C80 C79 C78 113.8(6) . . ?
C78 C79 H79A 108.8 . . ?
C78 C79 H79B 108.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N2 C77 H77A 108.5 . . ?
N2 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C78 C77 N2 115.3(5) . . ?
C78 C77 H77A 108.5 . . ?
C78 C77 H77B 108.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C77 C78 C79 110.8(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C73 C74 H74B 109.3 . . ?
C73 C74 C75 111.5(6) . . ?
C74 C75 H75A 109.0 . . ?
C74 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.7(6) . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
N2 C73 H73A 108.9 . . ?
N2 C73 H73B 108.9 . . ?
C74 C73 N2 113.6(5) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
H87A C87 H87B 107.8 . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
C88 C87 C86 112.5(6) . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C86 C87 112.3(5) . . ?
C85 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

# 
_vrf_THETM01_ds11_0m             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5464
RESPONSE: This arises due to the small size of the crystal
and low angle of diffraction.
;
# end validation Reply Form
# end validation Reply Form
_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_mo_tkp060418
_database_code_depnum_ccdc_archive 'CCDC 1946050'
loop_
_audit_author_name
_audit_author_address
'Sridhar Banerjee'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-10-24 downloaded from the CCDC.
;
_audit_creation_date             2019-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H40 Ni O2 S2), C16 H34 N, C4 H8 O, C16 H36 N'
_chemical_formula_sum            'C92 H158 N2 Ni2 O5 S4'
_chemical_formula_weight         1617.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7642(12)
_cell_length_b                   17.6359(15)
_cell_length_c                   24.949(2)
_cell_angle_alpha                102.301(3)
_cell_angle_beta                 96.756(3)
_cell_angle_gamma                103.944(3)
_cell_volume                     4829.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.745489
_exptl_absorpt_correction_T_min  0.745489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 22103 reflections, Rint = 0.0729
 (11551 with I > 3sig(I), Rint = 0.0669)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.749
_diffrn_reflns_Laue_measured_fraction_max 0.728
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13155
_diffrn_reflns_point_group_measured_fraction_full 0.749
_diffrn_reflns_point_group_measured_fraction_max 0.728
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.088
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.749
_diffrn_measured_fraction_theta_max 0.728
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9682
_reflns_number_total             13155
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         13155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.016
_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)+(0.0865P)²+26.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2455
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7415(16)
 0.2585(16)
2. 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
3. Restrained distances
 C02S-C02T
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C02U) = Uanis(C025)
5.a Secondary CH2 refined with riding coordinates:
 C013(H6BA,HB), C01B(H7BA,HE), C01F(H8BA,HJ), C01P(H9BA,HM), C01S(H0CA,HP),
 C01U(H1CA,HQ), C01V(H6AA,HR), C01X(H2CA,HU), C024(H02S,H02T), C028(H5CA,H6DA),
 C029(H6CA,H7DA), C02A(H7CA,H8DA), C02C(H02U,H02V), C02D(H02W,H02X), C02G(H02Y,
 H1EA), C02H(H02Z,H2EA), C02I(H02,H3EA), C02J(H7AA,H4EA), C02N(H9AA,H9EA),
 C02O(H0BA,H0FA), C02R(H2BA,H5FA), C02S(H3BA,H6FA)
5.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S), C00W(H00W),
 C00X(H00X), C010(H010), C025(H025), C02L(H1DA), C02U(H0DA), C2(H2)
5.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C012(H01Y,H,HA), C015(H01A,H01B,H01C), C01A(H01Z,HC,HD),
  C01C(H01,HF,HG), C01E(H0AA,HH,HI), C01I(H01D,H01E,H01F), C01J(H01G,H01H,H01I),
  C01K(H1AA,HK,HL), C01L(H01J,H01K,H01L), C01M(H01M,H01N,H01O), C01N(H01P,H01Q,
 H01R), C01Q(H01S,H01T,H01U), C01R(H2AA,HN,HO), C01T(H01V,H01W,H01X), C01W(H3AA,
 HS,HT), C01Y(H4AA,HV,HW), C01Z(H5AA,HX,HY), C020(H02A,H02B,H02C), C021(H02J,
 H02K,H02L), C022(H02D,H02E,H02F), C023(H3CA,HZ,H3DA), C026(H4CA,H4DA,H5DA),
 C027(H02M,H02N,H02O), C02B(H02P,H02Q,H02R), C02E(H8CA,H9DA,H0EA), C02F(H02G,
 H02H,H02I), C02K(H8AA,H5EA,H6EA), C02M(H2DA,H7EA,H8EA), C02P(H9CA,H1FA,H2FA),
 C02Q(H1BA,H3FA,H4FA), C02T(H4BA,H7FA,H8FA), C02V(H5BA,H9FA,H0GA), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni01 Ni 0.32025(9) 0.27843(6) 0.73097(4) 0.0233(2) Uani 1 1 d . . . . .
Ni02 Ni 0.29652(9) 0.77871(6) 0.73251(4) 0.0236(2) Uani 1 1 d . . . . .
S003 S 0.50748(18) 0.29412(12) 0.74030(8) 0.0269(4) Uani 1 1 d . . . . .
S004 S 0.25426(19) 0.75153(13) 0.64342(8) 0.0286(5) Uani 1 1 d . . . . .
S005 S 0.29855(19) 0.24285(14) 0.64284(8) 0.0316(5) Uani 1 1 d . . . . .
S006 S 0.1179(2) 0.77356(14) 0.74218(9) 0.0335(5) Uani 1 1 d . . . . .
O007 O 0.1579(5) 0.2661(3) 0.7251(2) 0.0281(12) Uani 1 1 d . . . . .
O008 O 0.3343(5) 0.3047(3) 0.8077(2) 0.0240(11) Uani 1 1 d . . . . .
O009 O 0.3396(5) 0.7997(3) 0.8087(2) 0.0235(12) Uani 1 1 d . . . . .
O00A O 0.4546(5) 0.7903(3) 0.7281(2) 0.0237(11) Uani 1 1 d . . . . .
C00B C 0.5397(7) 0.3232(4) 0.8140(3) 0.0233(16) Uani 1 1 d . . . . .
C00C C -0.0370(8) 0.2162(5) 0.6686(3) 0.0318(19) Uani 1 1 d . . . . .
C00D C 0.4390(7) 0.3241(4) 0.8390(3) 0.0226(16) Uani 1 1 d . . . . .
C00E C 0.6525(7) 0.3455(4) 0.8442(3) 0.0259(17) Uani 1 1 d . . . . .
H00E H 0.718506 0.345227 0.825681 0.031 Uiso 1 1 calc R . . . .
C00F C 0.2579(7) 0.8022(4) 0.8409(3) 0.0225(16) Uani 1 1 d . . . . .
C00G C 0.2866(7) 0.8156(4) 0.8992(3) 0.0260(17) Uani 1 1 d . . . . .
C00H C 0.4014(7) 0.7633(4) 0.6309(3) 0.0220(16) Uani 1 1 d . . . . .
C00I C 0.4873(8) 0.7841(4) 0.6788(3) 0.0221(17) Uani 1 1 d . . . . .
C00J C 0.0912(7) 0.2366(4) 0.6758(3) 0.0256(17) Uani 1 1 d . . . . .
C00K C 0.0755(8) 0.1877(5) 0.5753(3) 0.0322(19) Uani 1 1 d . . . . .
H00K H 0.114049 0.177329 0.544216 0.039 Uiso 1 1 calc R . . . .
C00L C 0.1407(7) 0.7909(4) 0.8153(3) 0.0246(17) Uani 1 1 d . . . . .
C00M C 0.4552(7) 0.3469(4) 0.8986(3) 0.0269(18) Uani 1 1 d . . . . .
C00N C 0.1942(8) 0.8148(5) 0.9290(3) 0.0287(18) Uani 1 1 d . . . . .
H00N H 0.211724 0.822400 0.968292 0.034 Uiso 1 1 calc R . . . .
C00O C 0.4295(8) 0.7555(5) 0.5774(3) 0.033(2) Uani 1 1 d . . . . .
H00O H 0.368085 0.741970 0.545874 0.040 Uiso 1 1 calc R . . . .
C00P C 0.6092(8) 0.7963(5) 0.6730(3) 0.0315(19) Uani 1 1 d . . . . .
C00Q C 0.4150(8) 0.8300(5) 0.9284(3) 0.0320(19) Uani 1 1 d . . . . .
C00R C 0.3452(7) 0.3479(5) 0.9270(3) 0.0297(18) Uani 1 1 d . . . . .
C00S C 0.5706(8) 0.3689(4) 0.9280(3) 0.0271(18) Uani 1 1 d . . . . .
H00S H 0.582313 0.384853 0.967548 0.032 Uiso 1 1 calc R . . . .
N00T N 0.3640(7) 0.0402(4) 0.7691(3) 0.044(2) Uani 1 1 d . . . . .
C00U C 0.5458(9) 0.7675(5) 0.5707(4) 0.036(2) Uani 1 1 d . . . . .
C00V C 0.0742(7) 0.8032(5) 0.9037(3) 0.0281(18) Uani 1 1 d . . . . .
C00W C 0.0498(8) 0.7915(5) 0.8470(3) 0.0296(19) Uani 1 1 d . . . . .
H00W H -0.029407 0.783564 0.828985 0.035 Uiso 1 1 calc R . . . .
C00X C 0.6344(8) 0.7895(5) 0.6197(3) 0.032(2) Uani 1 1 d . . . . .
H00X H 0.715485 0.799964 0.615511 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.6706(8) 0.3690(5) 0.9028(3) 0.0276(18) Uani 1 1 d . . . . .
C00Z C 0.3792(9) 0.3714(6) 0.9907(3) 0.036(2) Uani 1 1 d . . . . .
H00A H 0.417923 0.332949 1.002740 0.054 Uiso 1 1 calc GR . . . .
H00B H 0.307303 0.370463 1.007166 0.054 Uiso 1 1 calc GR . . . .
H00C H 0.433988 0.425783 1.003067 0.054 Uiso 1 1 calc GR . . . .
C010 C -0.1010(8) 0.1842(5) 0.6144(4) 0.037(2) Uani 1 1 d . . . . .
H010 H -0.185401 0.171668 0.609131 0.045 Uiso 1 1 calc R . . . .
C011 C -0.0976(9) 0.2335(6) 0.7192(4) 0.047(3) Uani 1 1 d . . . . .
C012 C 0.4976(9) 0.9048(5) 0.9161(4) 0.042(2) Uani 1 1 d . . . . .
H01Y H 0.501951 0.893589 0.876277 0.063 Uiso 1 1 calc GR . . . .
H H 0.577407 0.916788 0.937992 0.063 Uiso 1 1 calc GR . . . .
HA H 0.465485 0.951241 0.926119 0.063 Uiso 1 1 calc GR . . . .
C013 C 0.3977(11) -0.0154(6) 0.7237(4) 0.060(3) Uani 1 1 d . . . . .
H6BA H 0.325425 -0.058375 0.703215 0.072 Uiso 1 1 calc R . . . .
HB H 0.453415 -0.041460 0.740478 0.072 Uiso 1 1 calc R . . . .
C014 C 0.1446(8) 0.2214(5) 0.6284(3) 0.0275(18) Uani 1 1 d . . . . .
C015 C 0.2844(9) 0.4081(6) 0.9098(4) 0.042(2) Uani 1 1 d . . . . .
H01A H 0.341042 0.461818 0.920018 0.063 Uiso 1 1 calc GR . . . .
H01B H 0.216412 0.409507 0.928884 0.063 Uiso 1 1 calc GR . . . .
H01C H 0.256426 0.391709 0.869380 0.063 Uiso 1 1 calc GR . . . .
C016 C -0.0464(8) 0.1691(5) 0.5666(4) 0.0327(19) Uani 1 1 d . . . . .
O017 O -0.1826(9) 0.5325(6) 0.6340(4) 0.093(3) Uani 1 1 d . . . . .
C018 C 0.5846(10) 0.7633(7) 0.5137(4) 0.046(3) Uani 1 1 d . . . . .
C019 C -0.0223(9) 0.8038(6) 0.9409(4) 0.043(2) Uani 1 1 d . . . . .
C01A C 0.6807(9) 0.7473(6) 0.7533(4) 0.049(3) Uani 1 1 d . . . . .
H01Z H 0.605351 0.743836 0.766925 0.074 Uiso 1 1 calc GR . . . .
HC H 0.745374 0.757328 0.784707 0.074 Uiso 1 1 calc GR . . . .
HD H 0.675494 0.696425 0.726611 0.074 Uiso 1 1 calc GR . . . .
C01B C 0.5721(10) 0.0778(6) 0.8266(4) 0.051(3) Uani 1 1 d . . . . .
H7BA H 0.599600 0.043976 0.796633 0.062 Uiso 1 1 calc R . . . .
HE H 0.540078 0.043690 0.851138 0.062 Uiso 1 1 calc R . . . .
C01C C 0.6608(10) 0.7036(6) 0.5048(4) 0.050(3) Uani 1 1 d . . . . .
H01 H 0.737182 0.726300 0.530482 0.075 Uiso 1 1 calc GR . . . .
HF H 0.674818 0.693914 0.466292 0.075 Uiso 1 1 calc GR . . . .
HG H 0.618923 0.652558 0.511950 0.075 Uiso 1 1 calc GR . . . .
C01D C 0.7059(8) 0.8170(6) 0.7243(4) 0.037(2) Uani 1 1 d . . . . .
C01E C 0.8327(9) 0.8287(7) 0.7094(4) 0.050(3) Uani 1 1 d . . . . .
H0AA H 0.836071 0.779580 0.683202 0.075 Uiso 1 1 calc GR . . . .
HH H 0.891280 0.839639 0.743410 0.075 Uiso 1 1 calc GR . . . .
HI H 0.850686 0.874266 0.692226 0.075 Uiso 1 1 calc GR . . . .
C01F C 0.4743(10) 0.1082(6) 0.8011(4) 0.051(3) Uani 1 1 d . . . . .
H8BA H 0.505834 0.140109 0.775228 0.061 Uiso 1 1 calc R . . . .
HJ H 0.450499 0.144536 0.831004 0.061 Uiso 1 1 calc R . . . .
C01G C 0.7944(8) 0.3997(5) 0.9380(3) 0.035(2) Uani 1 1 d . . . . .
C01H C -0.1237(9) 0.1326(6) 0.5096(4) 0.044(2) Uani 1 1 d . . . . .
C01I C 0.8865(9) 0.3690(6) 0.9089(4) 0.050(3) Uani 1 1 d . . . . .
H01D H 0.862680 0.309908 0.898896 0.076 Uiso 1 1 calc GR . . . .
H01E H 0.963925 0.388963 0.933892 0.076 Uiso 1 1 calc GR . . . .
H01F H 0.892574 0.388420 0.875035 0.076 Uiso 1 1 calc GR . . . .
C01J C 0.2575(9) 0.2633(6) 0.9110(4) 0.050(3) Uani 1 1 d . . . . .
H01G H 0.238681 0.243534 0.870336 0.074 Uiso 1 1 calc GR . . . .
H01H H 0.184355 0.265740 0.925605 0.074 Uiso 1 1 calc GR . . . .
H01I H 0.293652 0.226522 0.926930 0.074 Uiso 1 1 calc GR . . . .
C01K C 0.4582(9) 0.7545(6) 0.9076(4) 0.042(2) Uani 1 1 d . . . . .
H1AA H 0.408008 0.708010 0.917197 0.063 Uiso 1 1 calc GR . . . .
HK H 0.540956 0.764194 0.925420 0.063 Uiso 1 1 calc GR . . . .
HL H 0.452899 0.743398 0.867076 0.063 Uiso 1 1 calc GR . . . .
C01L C -0.0583(9) 0.3229(6) 0.7475(4) 0.060(3) Uani 1 1 d . . . . .
H01J H 0.028139 0.340015 0.760198 0.090 Uiso 1 1 calc GR . . . .
H01K H -0.098002 0.333271 0.779659 0.090 Uiso 1 1 calc GR . . . .
H01L H -0.079606 0.353288 0.721129 0.090 Uiso 1 1 calc GR . . . .
C01M C 0.7963(10) 0.3746(9) 0.9936(5) 0.070(4) Uani 1 1 d . . . . .
H01M H 0.739850 0.395767 1.014196 0.105 Uiso 1 1 calc GR . . . .
H01N H 0.876559 0.396536 1.015983 0.105 Uiso 1 1 calc GR . . . .
H01O H 0.773590 0.315613 0.986088 0.105 Uiso 1 1 calc GR . . . .
C01N C -0.0627(10) 0.1862(8) 0.7613(4) 0.059(3) Uani 1 1 d . . . . .
H01P H -0.092811 0.128106 0.744170 0.089 Uiso 1 1 calc GR . . . .
H01Q H -0.097538 0.199784 0.794687 0.089 Uiso 1 1 calc GR . . . .
H01R H 0.024129 0.200801 0.771754 0.089 Uiso 1 1 calc GR . . . .
N01O N 0.2784(12) 0.5164(6) 0.7010(6) 0.095(4) Uani 1 1 d . . . . .
C01P C 0.3074(10) -0.0061(6) 0.8090(4) 0.050(3) Uani 1 1 d . . . . .
H9BA H 0.358868 -0.039365 0.819587 0.060 Uiso 1 1 calc R . . . .
HM H 0.229615 -0.043255 0.789012 0.060 Uiso 1 1 calc R . . . .
C01Q C -0.2334(9) 0.2079(7) 0.7023(5) 0.066(3) Uani 1 1 d . . . . .
H01S H -0.256765 0.236473 0.675090 0.098 Uiso 1 1 calc GR . . . .
H01T H -0.269204 0.221264 0.735386 0.098 Uiso 1 1 calc GR . . . .
H01U H -0.261029 0.149580 0.685740 0.098 Uiso 1 1 calc GR . . . .
C01R C 0.4293(9) 0.8462(6) 0.9920(4) 0.048(3) Uani 1 1 d . . . . .
H2AA H 0.393260 0.889379 1.006158 0.071 Uiso 1 1 calc GR . . . .
HN H 0.514147 0.862733 1.008318 0.071 Uiso 1 1 calc GR . . . .
HO H 0.389753 0.797026 1.002096 0.071 Uiso 1 1 calc GR . . . .
C01S C 0.6769(12) 0.1471(6) 0.8603(4) 0.064(3) Uani 1 1 d . . . . .
H0CA H 0.707111 0.182166 0.836027 0.077 Uiso 1 1 calc R . . . .
HP H 0.649727 0.179928 0.890949 0.077 Uiso 1 1 calc R . . . .
C01T C 0.8305(8) 0.4927(5) 0.9515(4) 0.045(2) Uani 1 1 d . . . . .
H01V H 0.833174 0.510103 0.916743 0.067 Uiso 1 1 calc GR . . . .
H01W H 0.909132 0.514058 0.975360 0.067 Uiso 1 1 calc GR . . . .
H01X H 0.771946 0.513108 0.970857 0.067 Uiso 1 1 calc GR . . . .
C01U C 0.1938(12) 0.0090(8) 0.8893(5) 0.072(4) Uani 1 1 d . . . . .
H1CA H 0.203381 0.040823 0.928171 0.087 Uiso 1 1 calc R . . . .
HQ H 0.200895 -0.045508 0.890429 0.087 Uiso 1 1 calc R . . . .
C01V C 0.0936(13) 0.4584(8) 0.6202(6) 0.078(4) Uani 1 1 d . . . . .
H6AA H 0.039845 0.483328 0.641130 0.094 Uiso 1 1 calc R . . . .
HR H 0.134616 0.497453 0.600683 0.094 Uiso 1 1 calc R . . . .
C01W C 0.7046(10) 0.8954(7) 0.7660(4) 0.055(3) Uani 1 1 d . . . . .
H3AA H 0.719038 0.940220 0.748024 0.082 Uiso 1 1 calc GR . . . .
HS H 0.766957 0.907120 0.798679 0.082 Uiso 1 1 calc GR . . . .
HT H 0.626833 0.888339 0.777696 0.082 Uiso 1 1 calc GR . . . .
C01X C 0.2720(13) 0.0768(8) 0.7424(6) 0.080(4) Uani 1 1 d . . . . .
H2CA H 0.245757 0.110911 0.772671 0.096 Uiso 1 1 calc R . . . .
HU H 0.312569 0.112636 0.720717 0.096 Uiso 1 1 calc R . . . .
C01Y C -0.0249(10) 0.7387(7) 0.9729(4) 0.061(3) Uani 1 1 d . . . . .
H4AA H -0.035051 0.686581 0.946539 0.091 Uiso 1 1 calc GR . . . .
HV H -0.091276 0.735031 0.993361 0.091 Uiso 1 1 calc GR . . . .
HW H 0.050157 0.752608 0.999168 0.091 Uiso 1 1 calc GR . . . .
C01Z C -0.1414(10) 0.7943(9) 0.9086(4) 0.077(4) Uani 1 1 d . . . . .
H5AA H -0.135382 0.834362 0.886445 0.116 Uiso 1 1 calc GR . . . .
HX H -0.196845 0.802211 0.934261 0.116 Uiso 1 1 calc GR . . . .
HY H -0.170632 0.739927 0.883628 0.116 Uiso 1 1 calc GR . . . .
C020 C -0.0591(11) 0.1591(9) 0.4641(4) 0.085(5) Uani 1 1 d . . . . .
H02A H -0.025086 0.217844 0.474889 0.128 Uiso 1 1 calc GR . . . .
H02B H -0.115597 0.143761 0.428887 0.128 Uiso 1 1 calc GR . . . .
H02C H 0.004830 0.132830 0.459301 0.128 Uiso 1 1 calc GR . . . .
C021 C 0.6616(12) 0.8459(7) 0.5125(4) 0.066(4) Uani 1 1 d . . . . .
H02J H 0.613931 0.884601 0.515887 0.100 Uiso 1 1 calc GR . . . .
H02K H 0.691421 0.841740 0.477227 0.100 Uiso 1 1 calc GR . . . .
H02L H 0.728988 0.864206 0.543636 0.100 Uiso 1 1 calc GR . . . .
C022 C -0.2381(12) 0.1611(9) 0.5045(5) 0.080(4) Uani 1 1 d . . . . .
H02D H -0.290880 0.137610 0.527829 0.121 Uiso 1 1 calc GR . . . .
H02E H -0.278775 0.143583 0.465539 0.121 Uiso 1 1 calc GR . . . .
H02F H -0.217004 0.220078 0.516882 0.121 Uiso 1 1 calc GR . . . .
C023 C -0.0234(14) 0.0004(8) 0.6431(6) 0.093(5) Uani 1 1 d . . . . .
H3CA H -0.014880 0.003007 0.604850 0.139 Uiso 1 1 calc GR . . . .
HZ H -0.088493 0.022813 0.653555 0.139 Uiso 1 1 calc GR . . . .
H3DA H -0.041088 -0.055944 0.645314 0.139 Uiso 1 1 calc GR . . . .
C024 C 0.3523(13) 0.5651(7) 0.6655(7) 0.092(5) Uani 1 1 d . . . . .
H02S H 0.296975 0.579077 0.638569 0.111 Uiso 1 1 calc R . . . .
H02T H 0.404269 0.616204 0.690446 0.111 Uiso 1 1 calc R . . . .
C025 C 0.1610(16) 0.0170(11) 0.7039(9) 0.144(6) Uani 1 1 d . . . . .
H025 H 0.150006 -0.039533 0.698098 0.172 Uiso 1 1 calc R . . . .
C026 C 0.5179(12) 0.0173(7) 0.5900(5) 0.071(4) Uani 1 1 d . . . . .
H4CA H 0.501694 -0.022347 0.554000 0.106 Uiso 1 1 calc GR . . . .
H4DA H 0.604077 0.039865 0.602208 0.106 Uiso 1 1 calc GR . . . .
H5DA H 0.481417 0.060749 0.586171 0.106 Uiso 1 1 calc GR . . . .
C027 C 0.0080(11) 0.8843(7) 0.9845(4) 0.066(3) Uani 1 1 d . . . . .
H02M H 0.086518 0.893766 1.007036 0.098 Uiso 1 1 calc GR . . . .
H02N H -0.052004 0.882693 1.008674 0.098 Uiso 1 1 calc GR . . . .
H02O H 0.008933 0.927916 0.965822 0.098 Uiso 1 1 calc GR . . . .
C028 C 0.4666(15) -0.0230(8) 0.6323(5) 0.088(5) Uani 1 1 d . . . . .
H5CA H 0.386300 -0.058775 0.614738 0.106 Uiso 1 1 calc R . . . .
H6DA H 0.516539 -0.057744 0.641912 0.106 Uiso 1 1 calc R . . . .
C029 C 0.2881(13) 0.0480(7) 0.8626(5) 0.072(4) Uani 1 1 d . . . . .
H6CA H 0.363689 0.067336 0.889749 0.087 Uiso 1 1 calc R . . . .
H7DA H 0.268814 0.095957 0.853422 0.087 Uiso 1 1 calc R . . . .
C02A C 0.4569(13) 0.0275(7) 0.6815(6) 0.085(4) Uani 1 1 d . . . . .
H7CA H 0.410448 0.064153 0.671927 0.101 Uiso 1 1 calc R . . . .
H8DA H 0.537725 0.061217 0.700225 0.101 Uiso 1 1 calc R . . . .
C02B C 0.4786(11) 0.7358(9) 0.4663(4) 0.083(5) Uani 1 1 d . . . . .
H02P H 0.430556 0.682007 0.466369 0.125 Uiso 1 1 calc GR . . . .
H02Q H 0.506730 0.733657 0.430754 0.125 Uiso 1 1 calc GR . . . .
H02R H 0.429968 0.773884 0.471322 0.125 Uiso 1 1 calc GR . . . .
C02C C 0.1848(13) 0.4420(6) 0.6606(6) 0.081(4) Uani 1 1 d . . . . .
H02U H 0.228290 0.408599 0.638729 0.097 Uiso 1 1 calc R . . . .
H02V H 0.141850 0.409257 0.683358 0.097 Uiso 1 1 calc R . . . .
C02D C 0.1449(18) 0.5351(9) 0.7744(9) 0.139(8) Uani 1 1 d . . . . .
H02W H 0.083857 0.484612 0.754128 0.167 Uiso 1 1 calc R . . . .
H02X H 0.200835 0.521546 0.801282 0.167 Uiso 1 1 calc R . . . .
C02E C 0.7761(12) 0.1177(8) 0.8844(5) 0.082(4) Uani 1 1 d . . . . .
H8CA H 0.800054 0.082546 0.854444 0.122 Uiso 1 1 calc GR . . . .
H9DA H 0.748842 0.087480 0.911363 0.122 Uiso 1 1 calc GR . . . .
H0EA H 0.844132 0.164010 0.903212 0.122 Uiso 1 1 calc GR . . . .
C02F C -0.1586(13) 0.0407(7) 0.4987(5) 0.081(4) Uani 1 1 d . . . . .
H02G H -0.087513 0.021447 0.496103 0.121 Uiso 1 1 calc GR . . . .
H02H H -0.215674 0.016928 0.463697 0.121 Uiso 1 1 calc GR . . . .
H02I H -0.195113 0.024875 0.529443 0.121 Uiso 1 1 calc GR . . . .
C02G C 0.3559(13) 0.4868(7) 0.7378(7) 0.093(5) Uani 1 1 d . . . . .
H02Y H 0.394937 0.451747 0.714422 0.111 Uiso 1 1 calc R . . . .
H1EA H 0.305617 0.453254 0.757935 0.111 Uiso 1 1 calc R . . . .
C02H C 0.2142(14) 0.5714(7) 0.7321(7) 0.094(5) Uani 1 1 d . . . . .
H02Z H 0.157478 0.583555 0.704735 0.113 Uiso 1 1 calc R . . . .
H2EA H 0.273003 0.622991 0.752388 0.113 Uiso 1 1 calc R . . . .
C02I C 0.0226(15) 0.3849(7) 0.5787(7) 0.095(5) Uani 1 1 d . . . . .
H02 H -0.019577 0.346530 0.598367 0.114 Uiso 1 1 calc R . . . .
H3EA H 0.076971 0.359264 0.558717 0.114 Uiso 1 1 calc R . . . .
C02J C 0.4627(16) 0.5585(8) 0.5858(7) 0.099(5) Uani 1 1 d . . . . .
H7AA H 0.498024 0.617280 0.600935 0.119 Uiso 1 1 calc R . . . .
H4EA H 0.525271 0.535788 0.571050 0.119 Uiso 1 1 calc R . . . .
C02K C 0.3620(16) 0.5453(10) 0.5371(8) 0.120(6) Uani 1 1 d . . . . .
H8AA H 0.395152 0.564618 0.506691 0.180 Uiso 1 1 calc GR . . . .
H5EA H 0.305663 0.575203 0.549550 0.180 Uiso 1 1 calc GR . . . .
H6EA H 0.320613 0.487637 0.523934 0.180 Uiso 1 1 calc GR . . . .
C02L C -0.1424(19) 0.6082(11) 0.6397(8) 0.141(8) Uani 1 1 d . . . . .
H1DA H -0.146455 0.645434 0.672598 0.169 Uiso 1 1 calc R . . . .
C02M C -0.0908(15) 0.6365(10) 0.5959(7) 0.106(5) Uani 1 1 d . . . . .
H2DA H -0.154162 0.631289 0.564971 0.159 Uiso 1 1 calc GR . . . .
H7EA H -0.037765 0.604231 0.582716 0.159 Uiso 1 1 calc GR . . . .
H8EA H -0.045256 0.693247 0.609999 0.159 Uiso 1 1 calc GR . . . .
C02N C 0.4279(17) 0.5215(10) 0.6340(9) 0.129(8) Uani 1 1 d . . . . .
H9AA H 0.383759 0.463932 0.619031 0.155 Uiso 1 1 calc R . . . .
H9EA H 0.500838 0.524632 0.659610 0.155 Uiso 1 1 calc R . . . .
C02O C 0.4508(17) 0.5527(8) 0.7800(8) 0.126(7) Uani 1 1 d . . . . .
H0BA H 0.500122 0.588329 0.760772 0.152 Uiso 1 1 calc R . . . .
H0FA H 0.413409 0.585739 0.805856 0.152 Uiso 1 1 calc R . . . .
C02P C 0.0684(14) 0.0017(11) 0.8571(8) 0.118(6) Uani 1 1 d . . . . .
H9CA H 0.065651 -0.017812 0.817007 0.177 Uiso 1 1 calc GR . . . .
H1FA H 0.052666 0.054723 0.864639 0.177 Uiso 1 1 calc GR . . . .
H2FA H 0.007844 -0.036385 0.869379 0.177 Uiso 1 1 calc GR . . . .
C02Q C -0.0701(16) 0.3997(9) 0.5354(7) 0.115(6) Uani 1 1 d . . . . .
H1BA H -0.120524 0.347773 0.511982 0.172 Uiso 1 1 calc GR . . . .
H3FA H -0.028733 0.431114 0.512000 0.172 Uiso 1 1 calc GR . . . .
H4FA H -0.119736 0.429571 0.554910 0.172 Uiso 1 1 calc GR . . . .
C02R C 0.086(2) 0.5924(9) 0.8057(7) 0.139(8) Uani 1 1 d . . . . .
H2BA H 0.147352 0.641096 0.828409 0.166 Uiso 1 1 calc R . . . .
H5FA H 0.034958 0.609582 0.778712 0.166 Uiso 1 1 calc R . . . .
C02S C 0.525(2) 0.5152(9) 0.8111(7) 0.156(10) Uani 1 1 d D . . . .
H3BA H 0.475554 0.480808 0.830961 0.187 Uiso 1 1 calc R . . . .
H6FA H 0.559111 0.480180 0.784703 0.187 Uiso 1 1 calc R . . . .
C02T C 0.6199(19) 0.5745(11) 0.8505(7) 0.143(9) Uani 1 1 d D . . . .
H4BA H 0.696497 0.569212 0.840838 0.215 Uiso 1 1 calc GR . . . .
H7FA H 0.615386 0.566345 0.887958 0.215 Uiso 1 1 calc GR . . . .
H8FA H 0.612777 0.628481 0.849814 0.215 Uiso 1 1 calc GR . . . .
C02U C 0.0817(15) 0.0447(11) 0.6791(9) 0.144(6) Uani 1 1 d . . . . .
H0DA H 0.097916 0.101741 0.686712 0.172 Uiso 1 1 calc R . . . .
C02V C 0.015(2) 0.5576(10) 0.8411(8) 0.152(10) Uani 1 1 d . . . . .
H5BA H -0.057316 0.517895 0.818492 0.228 Uiso 1 1 calc GR . . . .
H9FA H -0.007565 0.599969 0.866519 0.228 Uiso 1 1 calc GR . . . .
H0GA H 0.060062 0.530909 0.862792 0.228 Uiso 1 1 calc GR . . . .
C1 C -0.2807(16) 0.4229(13) 0.6642(9) 0.153(9) Uani 1 1 d . . . . .
H1A H -0.353416 0.409809 0.636560 0.229 Uiso 1 1 calc GR . . . .
H1B H -0.301095 0.408944 0.698542 0.229 Uiso 1 1 calc GR . . . .
H1C H -0.227243 0.392004 0.649493 0.229 Uiso 1 1 calc GR . . . .
C2 C -0.224(2) 0.5046(14) 0.6757(9) 0.152(8) Uani 1 1 d . . . . .
H2 H -0.216037 0.539315 0.711559 0.183 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
Ni01 S003 2.131(2) . ?
Ni01 S005 2.121(2) . ?
Ni01 O007 1.854(5) . ?
Ni01 O008 1.848(5) . ?
Ni02 S004 2.142(2) . ?
Ni02 S006 2.125(2) . ?
Ni02 O009 1.841(5) . ?
Ni02 O00A 1.840(5) . ?
S003 C00B 1.768(7) . ?
S004 C00H 1.765(8) . ?
S005 C014 1.735(9) . ?
S006 C00L 1.762(8) . ?
O007 C00J 1.303(9) . ?
O008 C00D 1.304(9) . ?
O009 C00F 1.325(9) . ?
O00A C00I 1.322(8) . ?
C00B C00D 1.404(11) . ?
C00B C00E 1.368(11) . ?
C00C C00J 1.443(11) . ?
C00C C010 1.393(12) . ?
C00C C011 1.532(12) . ?
C00D C00M 1.432(10) . ?
C00E H00E 0.9500 . ?
C00E C00Y 1.407(11) . ?
C00F C00G 1.410(10) . ?
C00F C00L 1.398(11) . ?
C00G C00N 1.387(11) . ?
C00G C00Q 1.534(11) . ?
C00H C00I 1.391(11) . ?
C00H C00O 1.399(10) . ?
C00I C00P 1.427(12) . ?
C00J C014 1.409(11) . ?
C00K H00K 0.9500 . ?
C00K C014 1.396(11) . ?
C00K C016 1.372(12) . ?
C00L C00W 1.403(11) . ?
C00M C00R 1.549(11) . ?
C00M C00S 1.386(12) . ?
C00N H00N 0.9500 . ?
C00N C00V 1.425(11) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.370(12) . ?
C00P C00X 1.382(11) . ?
C00P C01D 1.524(12) . ?
C00Q C012 1.551(11) . ?
C00Q C01K 1.547(12) . ?
C00Q C01R 1.531(11) . ?
C00R C00Z 1.532(10) . ?
C00R C015 1.521(12) . ?
C00R C01J 1.535(12) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.398(11) . ?
N00T C013 1.491(12) . ?
N00T C01F 1.535(13) . ?
N00T C01P 1.528(11) . ?
N00T C01X 1.544(14) . ?
C00U C00X 1.427(12) . ?
C00U C018 1.536(12) . ?
C00V C00W 1.370(11) . ?
C00V C019 1.548(12) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C01G 1.518(12) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C010 H010 0.9500 . ?
C010 C016 1.427(12) . ?
C011 C01L 1.517(14) . ?
C011 C01N 1.551(15) . ?
C011 C01Q 1.532(14) . ?
C012 H01Y 0.9800 . ?
C012 H 0.9800 . ?
C012 HA 0.9800 . ?
C013 H6BA 0.9900 . ?
C013 HB 0.9900 . ?
C013 C02A 1.556(16) . ?
C015 H01A 0.9800 . ?
C015 H01B 0.9800 . ?
C015 H01C 0.9800 . ?
C016 C01H 1.513(12) . ?
O017 C02L 1.274(18) . ?
O017 C2 1.34(2) . ?
C018 C01C 1.537(13) . ?
C018 C021 1.527(15) . ?
C018 C02B 1.518(15) . ?
C019 C01Y 1.530(13) . ?
C019 C01Z 1.484(14) . ?
C019 C027 1.527(14) . ?
C01A H01Z 0.9800 . ?
C01A HC 0.9800 . ?
C01A HD 0.9800 . ?
C01A C01D 1.541(13) . ?
C01B H7BA 0.9900 . ?
C01B HE 0.9900 . ?
C01B C01F 1.511(15) . ?
C01B C01S 1.521(15) . ?
C01C H01 0.9800 . ?
C01C HF 0.9800 . ?
C01C HG 0.9800 . ?
C01D C01E 1.555(13) . ?
C01D C01W 1.548(13) . ?
C01E H0AA 0.9800 . ?
C01E HH 0.9800 . ?
C01E HI 0.9800 . ?
C01F H8BA 0.9900 . ?
C01F HJ 0.9900 . ?
C01G C01I 1.515(13) . ?
C01G C01M 1.544(13) . ?
C01G C01T 1.542(12) . ?
C01H C020 1.531(14) . ?
C01H C022 1.546(15) . ?
C01H C02F 1.528(15) . ?
C01I H01D 0.9800 . ?
C01I H01E 0.9800 . ?
C01I H01F 0.9800 . ?
C01J H01G 0.9800 . ?
C01J H01H 0.9800 . ?
C01J H01I 0.9800 . ?
C01K H1AA 0.9800 . ?
C01K HK 0.9800 . ?
C01K HL 0.9800 . ?
C01L H01J 0.9800 . ?
C01L H01K 0.9800 . ?
C01L H01L 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01M H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01N H01R 0.9800 . ?
N01O C024 1.558(15) . ?
N01O C02C 1.558(17) . ?
N01O C02G 1.477(18) . ?
N01O C02H 1.512(15) . ?
C01P H9BA 0.9900 . ?
C01P HM 0.9900 . ?
C01P C029 1.545(14) . ?
C01Q H01S 0.9800 . ?
C01Q H01T 0.9800 . ?
C01Q H01U 0.9800 . ?
C01R H2AA 0.9800 . ?
C01R HN 0.9800 . ?
C01R HO 0.9800 . ?
C01S H0CA 0.9900 . ?
C01S HP 0.9900 . ?
C01S C02E 1.500(17) . ?
C01T H01V 0.9800 . ?
C01T H01W 0.9800 . ?
C01T H01X 0.9800 . ?
C01U H1CA 0.9900 . ?
C01U HQ 0.9900 . ?
C01U C029 1.467(16) . ?
C01U C02P 1.557(19) . ?
C01V H6AA 0.9900 . ?
C01V HR 0.9900 . ?
C01V C02C 1.507(18) . ?
C01V C02I 1.467(18) . ?
C01W H3AA 0.9800 . ?
C01W HS 0.9800 . ?
C01W HT 0.9800 . ?
C01X H2CA 0.9900 . ?
C01X HU 0.9900 . ?
C01X C025 1.53(2) . ?
C01Y H4AA 0.9800 . ?
C01Y HV 0.9800 . ?
C01Y HW 0.9800 . ?
C01Z H5AA 0.9800 . ?
C01Z HX 0.9800 . ?
C01Z HY 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02J 0.9800 . ?
C021 H02K 0.9800 . ?
C021 H02L 0.9800 . ?
C022 H02D 0.9800 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C023 H3CA 0.9800 . ?
C023 HZ 0.9800 . ?
C023 H3DA 0.9800 . ?
C023 C02U 1.387(19) . ?
C024 H02S 0.9900 . ?
C024 H02T 0.9900 . ?
C024 C02N 1.495(18) . ?
C025 H025 0.9500 . ?
C025 C02U 1.30(2) . ?
C026 H4CA 0.9800 . ?
C026 H4DA 0.9800 . ?
C026 H5DA 0.9800 . ?
C026 C028 1.499(16) . ?
C027 H02M 0.9800 . ?
C027 H02N 0.9800 . ?
C027 H02O 0.9800 . ?
C028 H5CA 0.9900 . ?
C028 H6DA 0.9900 . ?
C028 C02A 1.388(16) . ?
C029 H6CA 0.9900 . ?
C029 H7DA 0.9900 . ?
C02A H7CA 0.9900 . ?
C02A H8DA 0.9900 . ?
C02B H02P 0.9800 . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02C H02U 0.9900 . ?
C02C H02V 0.9900 . ?
C02D H02W 0.9900 . ?
C02D H02X 0.9900 . ?
C02D C02H 1.56(2) . ?
C02D C02R 1.499(19) . ?
C02E H8CA 0.9800 . ?
C02E H9DA 0.9800 . ?
C02E H0EA 0.9800 . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02G H02Y 0.9900 . ?
C02G H1EA 0.9900 . ?
C02G C02O 1.51(2) . ?
C02H H02Z 0.9900 . ?
C02H H2EA 0.9900 . ?
C02I H02 0.9900 . ?
C02I H3EA 0.9900 . ?
C02I C02Q 1.55(2) . ?
C02J H7AA 0.9900 . ?
C02J H4EA 0.9900 . ?
C02J C02K 1.53(2) . ?
C02J C02N 1.54(2) . ?
C02K H8AA 0.9800 . ?
C02K H5EA 0.9800 . ?
C02K H6EA 0.9800 . ?
C02L H1DA 0.9500 . ?
C02L C02M 1.43(2) . ?
C02M H2DA 0.9800 . ?
C02M H7EA 0.9800 . ?
C02M H8EA 0.9800 . ?
C02N H9AA 0.9900 . ?
C02N H9EA 0.9900 . ?
C02O H0BA 0.9900 . ?
C02O H0FA 0.9900 . ?
C02O C02S 1.46(2) . ?
C02P H9CA 0.9800 . ?
C02P H1FA 0.9800 . ?
C02P H2FA 0.9800 . ?
C02Q H1BA 0.9800 . ?
C02Q H3FA 0.9800 . ?
C02Q H4FA 0.9800 . ?
C02R H2BA 0.9900 . ?
C02R H5FA 0.9900 . ?
C02R C02V 1.42(2) . ?
C02S H3BA 0.9900 . ?
C02S H6FA 0.9900 . ?
C02S C02T 1.429(15) . ?
C02T H4BA 0.9800 . ?
C02T H7FA 0.9800 . ?
C02T H8FA 0.9800 . ?
C02U H0DA 0.9500 . ?
C02V H5BA 0.9800 . ?
C02V H9FA 0.9800 . ?
C02V H0GA 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.38(2) . ?
C2 H2 0.9500 . ?

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
S005 Ni01 S003 92.03(9) . . ?
O007 Ni01 S003 178.33(18) . . ?
O007 Ni01 S005 89.62(17) . . ?
O008 Ni01 S003 89.35(17) . . ?
O008 Ni01 S005 177.27(18) . . ?
O008 Ni01 O007 89.0(2) . . ?
S006 Ni02 S004 93.22(9) . . ?
O009 Ni02 S004 176.95(19) . . ?
O009 Ni02 S006 89.51(18) . . ?
O00A Ni02 S004 89.62(16) . . ?
O00A Ni02 S006 175.76(17) . . ?
O00A Ni02 O009 87.7(2) . . ?
C00B S003 Ni01 97.4(3) . . ?
C00H S004 Ni02 96.9(3) . . ?
C014 S005 Ni01 97.6(3) . . ?
C00L S006 Ni02 97.3(3) . . ?
C00J O007 Ni01 118.4(5) . . ?
C00D O008 Ni01 119.8(5) . . ?
C00F O009 Ni02 120.1(5) . . ?
C00I O00A Ni02 119.1(5) . . ?
C00D C00B S003 113.9(6) . . ?
C00E C00B S003 123.5(6) . . ?
C00E C00B C00D 122.6(7) . . ?
C00J C00C C011 119.9(7) . . ?
C010 C00C C00J 117.7(7) . . ?
C010 C00C C011 122.4(8) . . ?
O008 C00D C00B 119.5(7) . . ?
O008 C00D C00M 122.0(7) . . ?
C00B C00D C00M 118.4(7) . . ?
C00B C00E H00E 120.1 . . ?
C00B C00E C00Y 119.9(8) . . ?
C00Y C00E H00E 120.1 . . ?
O009 C00F C00G 121.8(7) . . ?
O009 C00F C00L 118.1(7) . . ?
C00L C00F C00G 120.2(7) . . ?
C00F C00G C00Q 121.2(7) . . ?
C00N C00G C00F 117.4(7) . . ?
C00N C00G C00Q 121.5(7) . . ?
C00I C00H S004 114.4(6) . . ?
C00I C00H C00O 122.8(7) . . ?
C00O C00H S004 122.7(6) . . ?
O00A C00I C00H 119.7(7) . . ?
O00A C00I C00P 121.7(7) . . ?
C00H C00I C00P 118.5(7) . . ?
O007 C00J C00C 121.7(7) . . ?
O007 C00J C014 119.6(7) . . ?
C014 C00J C00C 118.7(7) . . ?
C014 C00K H00K 119.0 . . ?
C016 C00K H00K 119.0 . . ?
C016 C00K C014 122.0(8) . . ?
C00F C00L S006 115.0(6) . . ?
C00F C00L C00W 120.8(7) . . ?
C00W C00L S006 124.2(6) . . ?
C00D C00M C00R 119.3(7) . . ?
C00S C00M C00D 117.5(7) . . ?
C00S C00M C00R 123.2(7) . . ?
C00G C00N H00N 118.4 . . ?
C00G C00N C00V 123.2(7) . . ?
C00V C00N H00N 118.4 . . ?
C00H C00O H00O 120.1 . . ?
C00U C00O C00H 119.9(8) . . ?
C00U C00O H00O 120.1 . . ?
C00I C00P C01D 120.2(7) . . ?
C00X C00P C00I 117.3(8) . . ?
C00X C00P C01D 122.5(8) . . ?
C00G C00Q C012 110.2(7) . . ?
C00G C00Q C01K 109.4(7) . . ?
C01K C00Q C012 109.9(8) . . ?
C01R C00Q C00G 113.6(7) . . ?
C01R C00Q C012 106.4(7) . . ?
C01R C00Q C01K 107.3(7) . . ?
C00Z C00R C00M 111.9(7) . . ?
C00Z C00R C01J 106.5(7) . . ?
C015 C00R C00M 110.1(7) . . ?
C015 C00R C00Z 108.2(7) . . ?
C015 C00R C01J 110.1(8) . . ?
C01J C00R C00M 110.1(7) . . ?
C00M C00S H00S 118.1 . . ?
C00M C00S C00Y 123.8(7) . . ?
C00Y C00S H00S 118.1 . . ?
C013 N00T C01F 109.9(8) . . ?
C013 N00T C01P 110.4(7) . . ?
C013 N00T C01X 108.1(8) . . ?
C01F N00T C01X 109.4(8) . . ?
C01P N00T C01F 110.2(7) . . ?
C01P N00T C01X 108.7(8) . . ?
C00O C00U C00X 117.5(8) . . ?
C00O C00U C018 123.1(8) . . ?
C00X C00U C018 119.3(9) . . ?
C00N C00V C019 119.1(7) . . ?
C00W C00V C00N 117.8(8) . . ?
C00W C00V C019 123.1(8) . . ?
C00L C00W H00W 119.7 . . ?
C00V C00W C00L 120.7(8) . . ?
C00V C00W H00W 119.7 . . ?
C00P C00X C00U 123.9(9) . . ?
C00P C00X H00X 118.0 . . ?
C00U C00X H00X 118.0 . . ?
C00E C00Y C01G 121.8(8) . . ?
C00S C00Y C00E 117.8(7) . . ?
C00S C00Y C01G 120.2(7) . . ?
C00R C00Z H00A 109.5 . . ?
C00R C00Z H00B 109.5 . . ?
C00R C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00C C010 H010 118.3 . . ?
C00C C010 C016 123.4(8) . . ?
C016 C010 H010 118.3 . . ?
C00C C011 C01N 109.5(8) . . ?
C01L C011 C00C 110.2(8) . . ?
C01L C011 C01N 108.9(9) . . ?
C01L C011 C01Q 108.2(9) . . ?
C01Q C011 C00C 111.5(8) . . ?
C01Q C011 C01N 108.5(9) . . ?
C00Q C012 H01Y 109.5 . . ?
C00Q C012 H 109.5 . . ?
C00Q C012 HA 109.5 . . ?
H01Y C012 H 109.5 . . ?
H01Y C012 HA 109.5 . . ?
H C012 HA 109.5 . . ?
N00T C013 H6BA 108.9 . . ?
N00T C013 HB 108.9 . . ?
N00T C013 C02A 113.5(9) . . ?
H6BA C013 HB 107.7 . . ?
C02A C013 H6BA 108.9 . . ?
C02A C013 HB 108.9 . . ?
C00J C014 S005 114.4(6) . . ?
C00K C014 S005 124.5(7) . . ?
C00K C014 C00J 121.0(8) . . ?
C00R C015 H01A 109.5 . . ?
C00R C015 H01B 109.5 . . ?
C00R C015 H01C 109.5 . . ?
H01A C015 H01B 109.5 . . ?
H01A C015 H01C 109.5 . . ?
H01B C015 H01C 109.5 . . ?
C00K C016 C010 117.3(8) . . ?
C00K C016 C01H 123.2(8) . . ?
C010 C016 C01H 119.5(8) . . ?
C02L O017 C2 120.3(16) . . ?
C00U C018 C01C 109.1(8) . . ?
C021 C018 C00U 109.9(8) . . ?
C021 C018 C01C 107.6(9) . . ?
C02B C018 C00U 111.8(9) . . ?
C02B C018 C01C 108.8(9) . . ?
C02B C018 C021 109.5(10) . . ?
C01Y C019 C00V 109.3(8) . . ?
C01Z C019 C00V 112.5(7) . . ?
C01Z C019 C01Y 111.6(10) . . ?
C01Z C019 C027 106.1(9) . . ?
C027 C019 C00V 110.6(8) . . ?
C027 C019 C01Y 106.6(8) . . ?
H01Z C01A HC 109.5 . . ?
H01Z C01A HD 109.5 . . ?
HC C01A HD 109.5 . . ?
C01D C01A H01Z 109.5 . . ?
C01D C01A HC 109.5 . . ?
C01D C01A HD 109.5 . . ?
H7BA C01B HE 108.0 . . ?
C01F C01B H7BA 109.3 . . ?
C01F C01B HE 109.3 . . ?
C01F C01B C01S 111.5(9) . . ?
C01S C01B H7BA 109.3 . . ?
C01S C01B HE 109.3 . . ?
C018 C01C H01 109.5 . . ?
C018 C01C HF 109.5 . . ?
C018 C01C HG 109.5 . . ?
H01 C01C HF 109.5 . . ?
H01 C01C HG 109.5 . . ?
HF C01C HG 109.5 . . ?
C00P C01D C01A 108.1(8) . . ?
C00P C01D C01E 112.5(7) . . ?
C00P C01D C01W 111.0(7) . . ?
C01A C01D C01E 108.9(8) . . ?
C01A C01D C01W 108.3(8) . . ?
C01W C01D C01E 107.9(8) . . ?
C01D C01E H0AA 109.5 . . ?
C01D C01E HH 109.5 . . ?
C01D C01E HI 109.5 . . ?
H0AA C01E HH 109.5 . . ?
H0AA C01E HI 109.5 . . ?
HH C01E HI 109.5 . . ?
N00T C01F H8BA 108.9 . . ?
N00T C01F HJ 108.9 . . ?
C01B C01F N00T 113.2(7) . . ?
C01B C01F H8BA 108.9 . . ?
C01B C01F HJ 108.9 . . ?
H8BA C01F HJ 107.7 . . ?
C00Y C01G C01M 111.2(8) . . ?
C00Y C01G C01T 108.0(7) . . ?
C01I C01G C00Y 112.9(7) . . ?
C01I C01G C01M 107.7(8) . . ?
C01I C01G C01T 109.0(8) . . ?
C01T C01G C01M 108.0(8) . . ?
C016 C01H C020 111.1(9) . . ?
C016 C01H C022 112.0(9) . . ?
C016 C01H C02F 109.1(8) . . ?
C020 C01H C022 105.2(9) . . ?
C02F C01H C020 110.4(10) . . ?
C02F C01H C022 108.9(10) . . ?
C01G C01I H01D 109.5 . . ?
C01G C01I H01E 109.5 . . ?
C01G C01I H01F 109.5 . . ?
H01D C01I H01E 109.5 . . ?
H01D C01I H01F 109.5 . . ?
H01E C01I H01F 109.5 . . ?
C00R C01J H01G 109.5 . . ?
C00R C01J H01H 109.5 . . ?
C00R C01J H01I 109.5 . . ?
H01G C01J H01H 109.5 . . ?
H01G C01J H01I 109.5 . . ?
H01H C01J H01I 109.5 . . ?
C00Q C01K H1AA 109.5 . . ?
C00Q C01K HK 109.5 . . ?
C00Q C01K HL 109.5 . . ?
H1AA C01K HK 109.5 . . ?
H1AA C01K HL 109.5 . . ?
HK C01K HL 109.5 . . ?
C011 C01L H01J 109.5 . . ?
C011 C01L H01K 109.5 . . ?
C011 C01L H01L 109.5 . . ?
H01J C01L H01K 109.5 . . ?
H01J C01L H01L 109.5 . . ?
H01K C01L H01L 109.5 . . ?
C01G C01M H01M 109.5 . . ?
C01G C01M H01N 109.5 . . ?
C01G C01M H01O 109.5 . . ?
H01M C01M H01N 109.5 . . ?
H01M C01M H01O 109.5 . . ?
H01N C01M H01O 109.5 . . ?
C011 C01N H01P 109.5 . . ?
C011 C01N H01Q 109.5 . . ?
C011 C01N H01R 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
H01P C01N H01R 109.5 . . ?
H01Q C01N H01R 109.5 . . ?
C024 N01O C02C 108.3(11) . . ?
C02G N01O C024 110.7(12) . . ?
C02G N01O C02C 108.4(10) . . ?
C02G N01O C02H 113.7(13) . . ?
C02H N01O C024 106.6(9) . . ?
C02H N01O C02C 109.0(12) . . ?
N00T C01P H9BA 108.7 . . ?
N00T C01P HM 108.7 . . ?
N00T C01P C029 114.3(8) . . ?
H9BA C01P HM 107.6 . . ?
C029 C01P H9BA 108.7 . . ?
C029 C01P HM 108.7 . . ?
C011 C01Q H01S 109.5 . . ?
C011 C01Q H01T 109.5 . . ?
C011 C01Q H01U 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
H01S C01Q H01U 109.5 . . ?
H01T C01Q H01U 109.5 . . ?
C00Q C01R H2AA 109.5 . . ?
C00Q C01R HN 109.5 . . ?
C00Q C01R HO 109.5 . . ?
H2AA C01R HN 109.5 . . ?
H2AA C01R HO 109.5 . . ?
HN C01R HO 109.5 . . ?
C01B C01S H0CA 109.2 . . ?
C01B C01S HP 109.2 . . ?
H0CA C01S HP 107.9 . . ?
C02E C01S C01B 112.0(10) . . ?
C02E C01S H0CA 109.2 . . ?
C02E C01S HP 109.2 . . ?
C01G C01T H01V 109.5 . . ?
C01G C01T H01W 109.5 . . ?
C01G C01T H01X 109.5 . . ?
H01V C01T H01W 109.5 . . ?
H01V C01T H01X 109.5 . . ?
H01W C01T H01X 109.5 . . ?
H1CA C01U HQ 108.0 . . ?
C029 C01U H1CA 109.4 . . ?
C029 C01U HQ 109.4 . . ?
C029 C01U C02P 111.1(11) . . ?
C02P C01U H1CA 109.4 . . ?
C02P C01U HQ 109.4 . . ?
H6AA C01V HR 107.9 . . ?
C02C C01V H6AA 109.1 . . ?
C02C C01V HR 109.1 . . ?
C02I C01V H6AA 109.1 . . ?
C02I C01V HR 109.1 . . ?
C02I C01V C02C 112.4(11) . . ?
C01D C01W H3AA 109.5 . . ?
C01D C01W HS 109.5 . . ?
C01D C01W HT 109.5 . . ?
H3AA C01W HS 109.5 . . ?
H3AA C01W HT 109.5 . . ?
HS C01W HT 109.5 . . ?
N00T C01X H2CA 108.1 . . ?
N00T C01X HU 108.1 . . ?
H2CA C01X HU 107.3 . . ?
C025 C01X N00T 116.6(10) . . ?
C025 C01X H2CA 108.1 . . ?
C025 C01X HU 108.1 . . ?
C019 C01Y H4AA 109.5 . . ?
C019 C01Y HV 109.5 . . ?
C019 C01Y HW 109.5 . . ?
H4AA C01Y HV 109.5 . . ?
H4AA C01Y HW 109.5 . . ?
HV C01Y HW 109.5 . . ?
C019 C01Z H5AA 109.5 . . ?
C019 C01Z HX 109.5 . . ?
C019 C01Z HY 109.5 . . ?
H5AA C01Z HX 109.5 . . ?
H5AA C01Z HY 109.5 . . ?
HX C01Z HY 109.5 . . ?
C01H C020 H02A 109.5 . . ?
C01H C020 H02B 109.5 . . ?
C01H C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C018 C021 H02J 109.5 . . ?
C018 C021 H02K 109.5 . . ?
C018 C021 H02L 109.5 . . ?
H02J C021 H02K 109.5 . . ?
H02J C021 H02L 109.5 . . ?
H02K C021 H02L 109.5 . . ?
C01H C022 H02D 109.5 . . ?
C01H C022 H02E 109.5 . . ?
C01H C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
H3CA C023 HZ 109.5 . . ?
H3CA C023 H3DA 109.5 . . ?
HZ C023 H3DA 109.5 . . ?
C02U C023 H3CA 109.5 . . ?
C02U C023 HZ 109.5 . . ?
C02U C023 H3DA 109.5 . . ?
N01O C024 H02S 108.7 . . ?
N01O C024 H02T 108.7 . . ?
H02S C024 H02T 107.6 . . ?
C02N C024 N01O 114.3(10) . . ?
C02N C024 H02S 108.7 . . ?
C02N C024 H02T 108.7 . . ?
C01X C025 H025 120.5 . . ?
C02U C025 C01X 119.1(16) . . ?
C02U C025 H025 120.5 . . ?
H4CA C026 H4DA 109.5 . . ?
H4CA C026 H5DA 109.5 . . ?
H4DA C026 H5DA 109.5 . . ?
C028 C026 H4CA 109.5 . . ?
C028 C026 H4DA 109.5 . . ?
C028 C026 H5DA 109.5 . . ?
C019 C027 H02M 109.5 . . ?
C019 C027 H02N 109.5 . . ?
C019 C027 H02O 109.5 . . ?
H02M C027 H02N 109.5 . . ?
H02M C027 H02O 109.5 . . ?
H02N C027 H02O 109.5 . . ?
C026 C028 H5CA 108.2 . . ?
C026 C028 H6DA 108.2 . . ?
H5CA C028 H6DA 107.3 . . ?
C02A C028 C026 116.5(12) . . ?
C02A C028 H5CA 108.2 . . ?
C02A C028 H6DA 108.2 . . ?
C01P C029 H6CA 108.5 . . ?
C01P C029 H7DA 108.5 . . ?
C01U C029 C01P 115.0(10) . . ?
C01U C029 H6CA 108.5 . . ?
C01U C029 H7DA 108.5 . . ?
H6CA C029 H7DA 107.5 . . ?
C013 C02A H7CA 108.3 . . ?
C013 C02A H8DA 108.3 . . ?
C028 C02A C013 115.7(11) . . ?
C028 C02A H7CA 108.3 . . ?
C028 C02A H8DA 108.3 . . ?
H7CA C02A H8DA 107.4 . . ?
C018 C02B H02P 109.5 . . ?
C018 C02B H02Q 109.5 . . ?
C018 C02B H02R 109.5 . . ?
H02P C02B H02Q 109.5 . . ?
H02P C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
N01O C02C H02U 108.0 . . ?
N01O C02C H02V 108.0 . . ?
C01V C02C N01O 117.4(10) . . ?
C01V C02C H02U 108.0 . . ?
C01V C02C H02V 108.0 . . ?
H02U C02C H02V 107.2 . . ?
H02W C02D H02X 107.9 . . ?
C02H C02D H02W 109.2 . . ?
C02H C02D H02X 109.2 . . ?
C02R C02D H02W 109.2 . . ?
C02R C02D H02X 109.2 . . ?
C02R C02D C02H 112.1(13) . . ?
C01S C02E H8CA 109.5 . . ?
C01S C02E H9DA 109.5 . . ?
C01S C02E H0EA 109.5 . . ?
H8CA C02E H9DA 109.5 . . ?
H8CA C02E H0EA 109.5 . . ?
H9DA C02E H0EA 109.5 . . ?
C01H C02F H02G 109.5 . . ?
C01H C02F H02H 109.5 . . ?
C01H C02F H02I 109.5 . . ?
H02G C02F H02H 109.5 . . ?
H02G C02F H02I 109.5 . . ?
H02H C02F H02I 109.5 . . ?
N01O C02G H02Y 108.7 . . ?
N01O C02G H1EA 108.7 . . ?
N01O C02G C02O 114.4(10) . . ?
H02Y C02G H1EA 107.6 . . ?
C02O C02G H02Y 108.7 . . ?
C02O C02G H1EA 108.7 . . ?
N01O C02H C02D 113.6(11) . . ?
N01O C02H H02Z 108.8 . . ?
N01O C02H H2EA 108.8 . . ?
C02D C02H H02Z 108.8 . . ?
C02D C02H H2EA 108.8 . . ?
H02Z C02H H2EA 107.7 . . ?
C01V C02I H02 108.8 . . ?
C01V C02I H3EA 108.8 . . ?
C01V C02I C02Q 113.8(12) . . ?
H02 C02I H3EA 107.7 . . ?
C02Q C02I H02 108.8 . . ?
C02Q C02I H3EA 108.8 . . ?
H7AA C02J H4EA 107.4 . . ?
C02K C02J H7AA 108.3 . . ?
C02K C02J H4EA 108.3 . . ?
C02K C02J C02N 116.1(15) . . ?
C02N C02J H7AA 108.3 . . ?
C02N C02J H4EA 108.3 . . ?
C02J C02K H8AA 109.5 . . ?
C02J C02K H5EA 109.5 . . ?
C02J C02K H6EA 109.5 . . ?
H8AA C02K H5EA 109.5 . . ?
H8AA C02K H6EA 109.5 . . ?
H5EA C02K H6EA 109.5 . . ?
O017 C02L H1DA 120.4 . . ?
O017 C02L C02M 119.2(16) . . ?
C02M C02L H1DA 120.4 . . ?
C02L C02M H2DA 109.5 . . ?
C02L C02M H7EA 109.5 . . ?
C02L C02M H8EA 109.5 . . ?
H2DA C02M H7EA 109.5 . . ?
H2DA C02M H8EA 109.5 . . ?
H7EA C02M H8EA 109.5 . . ?
C024 C02N C02J 110.9(12) . . ?
C024 C02N H9AA 109.5 . . ?
C024 C02N H9EA 109.5 . . ?
C02J C02N H9AA 109.5 . . ?
C02J C02N H9EA 109.5 . . ?
H9AA C02N H9EA 108.0 . . ?
C02G C02O H0BA 110.0 . . ?
C02G C02O H0FA 110.0 . . ?
H0BA C02O H0FA 108.4 . . ?
C02S C02O C02G 108.6(12) . . ?
C02S C02O H0BA 110.0 . . ?
C02S C02O H0FA 110.0 . . ?
C01U C02P H9CA 109.5 . . ?
C01U C02P H1FA 109.5 . . ?
C01U C02P H2FA 109.5 . . ?
H9CA C02P H1FA 109.5 . . ?
H9CA C02P H2FA 109.5 . . ?
H1FA C02P H2FA 109.5 . . ?
C02I C02Q H1BA 109.5 . . ?
C02I C02Q H3FA 109.5 . . ?
C02I C02Q H4FA 109.5 . . ?
H1BA C02Q H3FA 109.5 . . ?
H1BA C02Q H4FA 109.5 . . ?
H3FA C02Q H4FA 109.5 . . ?
C02D C02R H2BA 109.1 . . ?
C02D C02R H5FA 109.1 . . ?
H2BA C02R H5FA 107.8 . . ?
C02V C02R C02D 112.4(14) . . ?
C02V C02R H2BA 109.1 . . ?
C02V C02R H5FA 109.1 . . ?
C02O C02S H3BA 109.3 . . ?
C02O C02S H6FA 109.3 . . ?
H3BA C02S H6FA 108.0 . . ?
C02T C02S C02O 111.5(14) . . ?
C02T C02S H3BA 109.3 . . ?
C02T C02S H6FA 109.3 . . ?
C02S C02T H4BA 109.5 . . ?
C02S C02T H7FA 109.5 . . ?
C02S C02T H8FA 109.5 . . ?
H4BA C02T H7FA 109.5 . . ?
H4BA C02T H8FA 109.5 . . ?
H7FA C02T H8FA 109.5 . . ?
C023 C02U H0DA 116.3 . . ?
C025 C02U C023 127.4(17) . . ?
C025 C02U H0DA 116.3 . . ?
C02R C02V H5BA 109.5 . . ?
C02R C02V H9FA 109.5 . . ?
C02R C02V H0GA 109.5 . . ?
H5BA C02V H9FA 109.5 . . ?
H5BA C02V H0GA 109.5 . . ?
H9FA C02V H0GA 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O017 C2 C1 117(2) . . ?
O017 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?

#
_vrf_PLAT029_mo_tkp060418        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.749
RESPONSE: This arises due to poor diffraction data and low angle of diffraction.
;
_vrf_PLAT341_mo_tkp060418        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01712 Ang.
RESPONSE: This arises due to the poor data quality.
;
# end validation Reply Form
# end validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7415(16)
2 0.2585(16)

