#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:44:49 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245451.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245451
loop_
_publ_author_name
'Dworzak, Michael R.'
'Rowland, Casey A.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Controlling phase in low-nuclearity calixarene-capped porous coordination
 cages with ligand functionalization
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00861K
_journal_year                    2022
_chemical_formula_moiety
'C208 H164 N4 Ni8 O42 S8, 2(C3 H7 N O), 14[C3H7NO]'
_chemical_formula_sum            'C256 H276 N20 Ni8 O58 S8'
_chemical_formula_weight         5287.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.983(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.513(2)
_cell_length_b                   22.1099(18)
_cell_length_c                   24.667(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      42.19
_cell_measurement_theta_min      2.72
_cell_volume                     12495.8(18)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.849
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59549
_diffrn_reflns_point_group_measured_fraction_full 0.849
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        42.294
_diffrn_reflns_theta_max         42.294
_diffrn_reflns_theta_min         2.715
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.5724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1585 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.7649.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         7396
_refine_ls_number_restraints     1053
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1711
_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)+(0.0887P)²+784.4781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3990
_refine_ls_wR_factor_ref         0.4068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6229
_reflns_number_total             7396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00861k2.cif
_cod_data_source_block           eric506
_cod_original_cell_volume        12495.7(18)
_cod_database_code               7245451
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8 \\sim C7-C9 \\sim C7-C10 \\sim C17-C18 \\sim C17-C19 \\sim C17-C20 \\sim
C37-C38 \\sim C37-C39
 with sigma of 0.02
 C29-C30 \\sim C29-C31 \\sim C29-C32
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8 \\sim C18-C19 \\sim C19-C20 \\sim C20-C18
\\sim C38-C39
 with sigma of 0.02
 C30-C31 \\sim C31-C32 \\sim C32-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C28(H28), C34(H34),
 C43(H43), C46(H46), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
 C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C78(H78), C81(H81), C84(H84),
  C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C93(H93), C94(H94),
 C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C101(H101), C102(H102),
 C103(H103), C105(H105)
5.b Fitted hexagon refined as free rotating group:
 C55(C56,C57,C58,C59,C60), C61(C62,C63,C64,C65,C66), C67(C68,C69,C70,C71,C72),
 C87(C88,C89,C90,C91,C92), C93(C94,C95,C96,C97,C98), C99(C100,C101,C102,C103,
 C104)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1104 electrons were 
found in a volume of 3954Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7[C3H7NO] per Asymmetric Unit 
which account for 1120 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.72808(17) 0.37518(18) 0.60039(17) 0.0361(13) Uani 1 1 d . U . . .
Ni2 Ni 0.66207(17) 0.36621(18) 0.69024(17) 0.0346(13) Uani 1 1 d . U . . .
Ni3 Ni 0.68052(17) 0.49694(19) 0.70820(18) 0.0382(13) Uani 1 1 d . . . . .
Ni4 Ni 0.75276(17) 0.50528(19) 0.62417(18) 0.0393(13) Uani 1 1 d . U . . .
S1 S 0.8375(3) 0.2968(3) 0.6180(3) 0.0437(18) Uani 1 1 d . U . . .
S2 S 0.7145(3) 0.2841(4) 0.7855(3) 0.0569(19) Uani 1 1 d . U . . .
S3 S 0.7449(3) 0.5309(4) 0.8270(3) 0.0579(19) Uani 1 1 d . U . . .
S4 S 0.8787(3) 0.5409(3) 0.6668(3) 0.0434(18) Uani 1 1 d . U . . .
O1 O 0.6939(8) 0.5440(8) 0.7831(7) 0.056(3) Uani 1 1 d . U . . .
O2 O 0.7483(8) 0.5665(9) 0.8768(8) 0.069(5) Uani 1 1 d . U . . .
O3 O 0.7053(7) 0.4196(8) 0.7514(7) 0.047(3) Uani 1 1 d . U . . .
O4 O 0.6606(8) 0.2970(9) 0.7443(8) 0.058(3) Uani 1 1 d . U . . .
O5 O 0.7102(8) 0.2345(9) 0.8216(8) 0.062(4) Uani 1 1 d . U . . .
O6 O 0.7396(7) 0.3338(8) 0.6753(7) 0.045(3) Uani 1 1 d . U . . .
O7 O 0.7831(7) 0.3126(8) 0.5795(7) 0.043(3) Uani 1 1 d . U . . .
O8 O 0.8726(8) 0.2530(8) 0.6001(7) 0.051(4) Uani 1 1 d . U . . .
O9 O 0.7992(7) 0.4273(7) 0.6326(6) 0.034(4) Uiso 1 1 d . U . . .
O10 O 0.8257(7) 0.5554(8) 0.6271(7) 0.043(3) Uani 1 1 d . U . . .
O11 O 0.9295(7) 0.5765(8) 0.6667(7) 0.048(4) Uani 1 1 d . U . . .
O12 O 0.7647(7) 0.5140(7) 0.7064(7) 0.043(2) Uani 1 1 d . U . . .
O13 O 0.6811(7) 0.4432(7) 0.6368(7) 0.041(4) Uani 1 1 d . . . . .
O14 O 0.6132(7) 0.3162(7) 0.6314(8) 0.041(2) Uani 1 1 d . U . . .
O15 O 0.6595(8) 0.3216(8) 0.5640(7) 0.042(3) Uani 1 1 d . U . . .
O16 O 0.2903(8) 0.4174(8) 0.3895(8) 0.055(4) Uani 1 1 d . U . . .
O17 O 0.3478(8) 0.4208(8) 0.3308(8) 0.054(4) Uani 1 1 d . U . . .
O18 O 0.7118(7) 0.4090(8) 0.5237(7) 0.041(2) Uani 1 1 d . U . . .
O19 O 0.7395(7) 0.5036(8) 0.5408(7) 0.045(3) Uani 1 1 d . U . . .
O20 O 0.4046(7) 0.5096(8) 0.2893(7) 0.046(3) Uani 1 1 d . U . . .
O21 O 0.4144(7) 0.6108(9) 0.2944(7) 0.047(3) Uani 1 1 d . U . . .
O22 O 0.5280(15) 0.3919(15) 0.3917(14) 0.146(9) Uiso 1 1 d . U . . .
N1 N 0.4262(10) 0.1765(11) 0.4588(10) 0.059(3) Uani 1 1 d . U . . .
N2 N 0.6725(10) 0.5399(11) 0.2866(10) 0.055(3) Uani 1 1 d . U . . .
N3 N 0.6121(19) 0.3399(19) 0.3918(18) 0.144(9) Uiso 1 1 d . U . . .
C1 C 0.7475(12) 0.4591(14) 0.8427(12) 0.053(3) Uiso 1 1 d . U . . .
C2 C 0.7748(13) 0.4457(15) 0.8997(13) 0.064(4) Uiso 1 1 d . U . . .
H2 H 0.787543 0.477514 0.925455 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7822(14) 0.3881(16) 0.9160(13) 0.072(4) Uiso 1 1 d . U . . .
C4 C 0.7646(13) 0.3356(15) 0.8819(12) 0.064(4) Uiso 1 1 d . U . . .
H4 H 0.770431 0.295500 0.895968 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7366(12) 0.3491(14) 0.8234(12) 0.056(3) Uiso 1 1 d . U . . .
C6 C 0.7292(12) 0.4098(13) 0.8057(12) 0.049(3) Uiso 1 1 d . U . . .
C7 C 0.8135(11) 0.3683(12) 0.9828(13) 0.090(5) Uiso 1 1 d D U . . .
C8 C 0.8300(15) 0.4223(13) 1.0136(16) 0.117(9) Uiso 1 1 d D U . . .
H8A H 0.795590 0.440499 1.023269 0.176 Uiso 1 1 calc R U . . .
H8B H 0.846693 0.450827 0.990966 0.176 Uiso 1 1 calc R U . . .
H8C H 0.859102 0.412887 1.047659 0.176 Uiso 1 1 calc R U . . .
C9 C 0.7728(13) 0.3346(14) 1.0054(15) 0.100(9) Uiso 1 1 d D U . . .
H9A H 0.790309 0.324357 1.044250 0.150 Uiso 1 1 calc R U . . .
H9B H 0.762623 0.297347 0.983900 0.150 Uiso 1 1 calc R U . . .
H9C H 0.737575 0.358808 1.003694 0.150 Uiso 1 1 calc R U . . .
C10 C 0.8637(13) 0.3329(14) 0.9821(16) 0.115(9) Uiso 1 1 d D U . . .
H10A H 0.891145 0.356765 0.966162 0.173 Uiso 1 1 calc R U . . .
H10B H 0.852174 0.296721 0.959347 0.173 Uiso 1 1 calc R U . . .
H10C H 0.882505 0.320931 1.020106 0.173 Uiso 1 1 calc R U . . .
C11 C 0.7672(12) 0.2654(14) 0.7512(12) 0.054(3) Uiso 1 1 d . U . . .
C12 C 0.8092(13) 0.2202(14) 0.7791(13) 0.063(4) Uiso 1 1 d . U . . .
H12 H 0.805578 0.202983 0.813450 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8546(14) 0.2027(15) 0.7547(14) 0.070(4) Uiso 1 1 d . U . . .
C14 C 0.8596(13) 0.2227(14) 0.7067(12) 0.059(4) Uiso 1 1 d . U . . .
H14 H 0.889526 0.207483 0.690133 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8196(12) 0.2681(13) 0.6782(11) 0.046(3) Uiso 1 1 d . U . . .
C16 C 0.7747(12) 0.2898(13) 0.7001(11) 0.046(3) Uiso 1 1 d . U . . .
C17 C 0.9041(12) 0.1540(13) 0.7872(11) 0.089(5) Uiso 1 1 d D U . . .
C18 C 0.9599(13) 0.1805(16) 0.7926(14) 0.108(9) Uiso 1 1 d D U . . .
H18A H 0.964863 0.193163 0.755849 0.161 Uiso 1 1 calc R U . . .
H18B H 0.990046 0.150930 0.808454 0.161 Uiso 1 1 calc R U . . .
H18C H 0.963260 0.215822 0.817104 0.161 Uiso 1 1 calc R U . . .
C19 C 0.8921(15) 0.1409(17) 0.8395(12) 0.113(9) Uiso 1 1 d D U . . .
H19A H 0.887636 0.178798 0.858796 0.170 Uiso 1 1 calc R U . . .
H19B H 0.924336 0.117447 0.861859 0.170 Uiso 1 1 calc R U . . .
H19C H 0.855889 0.117432 0.834275 0.170 Uiso 1 1 calc R U . . .
C20 C 0.8965(15) 0.1033(15) 0.7517(13) 0.111(9) Uiso 1 1 d D U . . .
H20A H 0.854767 0.094393 0.739257 0.167 Uiso 1 1 calc R U . . .
H20B H 0.916495 0.068340 0.771876 0.167 Uiso 1 1 calc R U . . .
H20C H 0.912934 0.111902 0.719407 0.167 Uiso 1 1 calc R U . . .
C21 C 0.8806(11) 0.3613(12) 0.6376(10) 0.040(3) Uiso 1 1 d . U . . .
C22 C 0.9395(12) 0.3503(13) 0.6503(11) 0.046(4) Uiso 1 1 d . U . . .
H22 H 0.954196 0.310613 0.647956 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9771(13) 0.3983(14) 0.6666(12) 0.054(4) Uiso 1 1 d . U . . .
C24 C 0.9574(12) 0.4557(13) 0.6705(10) 0.045(4) Uiso 1 1 d . U . . .
H24 H 0.984810 0.487514 0.681173 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8976(11) 0.4689(12) 0.6591(10) 0.040(3) Uiso 1 1 d . U . . .
C26 C 0.8537(12) 0.4198(12) 0.6426(10) 0.036(3) Uiso 1 1 d . U . . .
C27 C 0.8638(12) 0.5476(12) 0.7352(11) 0.042(3) Uiso 1 1 d . U . . .
C28 C 0.9131(13) 0.5644(13) 0.7754(12) 0.053(4) Uiso 1 1 d . U . . .
H28 H 0.948848 0.571154 0.764563 0.064 Uiso 1 1 calc R U . . .
C29 C 1.0441(14) 0.3864(11) 0.6904(11) 0.075(5) Uiso 1 1 d D U . . .
C30 C 1.0779(16) 0.4254(14) 0.6661(13) 0.101(9) Uiso 1 1 d D U . . .
H30A H 1.080298 0.409782 0.629535 0.151 Uiso 1 1 calc R U . . .
H30B H 1.117170 0.428327 0.689966 0.151 Uiso 1 1 calc R U . . .
H30C H 1.059804 0.465615 0.661782 0.151 Uiso 1 1 calc R U . . .
C31 C 1.0574(16) 0.3985(14) 0.7481(12) 0.103(9) Uiso 1 1 d D U . . .
H31A H 1.023448 0.389007 0.763379 0.154 Uiso 1 1 calc R U . . .
H31B H 1.067359 0.441401 0.754342 0.154 Uiso 1 1 calc R U . . .
H31C H 1.090610 0.373617 0.766482 0.154 Uiso 1 1 calc R U . . .
C32 C 1.0611(16) 0.3270(14) 0.6839(13) 0.102(9) Uiso 1 1 d D U . . .
H32A H 1.040671 0.299758 0.704444 0.153 Uiso 1 1 calc R U . . .
H32B H 1.103350 0.323121 0.698344 0.153 Uiso 1 1 calc R U . . .
H32C H 1.051346 0.316234 0.644338 0.153 Uiso 1 1 calc R U . . .
C33 C 0.9111(13) 0.5712(14) 0.8279(13) 0.063(4) Uiso 1 1 d . U . . .
C34 C 0.8589(13) 0.5598(13) 0.8430(13) 0.059(4) Uiso 1 1 d . U . . .
H34 H 0.856829 0.563409 0.880854 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8081(12) 0.5428(13) 0.8021(12) 0.053(3) Uiso 1 1 d . U . . .
C36 C 0.8122(12) 0.5328(13) 0.7463(11) 0.044(3) Uiso 1 1 d . U . . .
C37 C 0.9680(12) 0.5869(13) 0.8776(14) 0.076(5) Uiso 1 1 d D U . . .
C38 C 1.0123(14) 0.5455(13) 0.8717(15) 0.096(9) Uiso 1 1 d D U . . .
H38A H 0.995620 0.504880 0.864910 0.145 Uiso 1 1 calc R U . . .
H38B H 1.043158 0.545279 0.905883 0.145 Uiso 1 1 calc R U . . .
H38C H 1.028869 0.557794 0.840315 0.145 Uiso 1 1 calc R U . . .
C39 C 0.9822(15) 0.6468(12) 0.8657(15) 0.092(8) Uiso 1 1 d D U . . .
H39A H 0.987955 0.648869 0.827551 0.138 Uiso 1 1 calc R U . . .
H39B H 1.018187 0.659202 0.891773 0.138 Uiso 1 1 calc R U . . .
H39C H 0.950341 0.673958 0.869322 0.138 Uiso 1 1 calc R U . . .
C40 C 0.9540(16) 0.5777(17) 0.9302(15) 0.099(9) Uiso 1 1 d . U . . .
H40A H 0.916127 0.596394 0.930046 0.149 Uiso 1 1 calc R U . . .
H40B H 0.984122 0.596181 0.959449 0.149 Uiso 1 1 calc R U . . .
H40C H 0.951926 0.534244 0.937299 0.149 Uiso 1 1 calc R U . . .
C41 C 0.6221(12) 0.3066(12) 0.5847(13) 0.043(3) Uani 1 1 d . U . . .
C42 C 0.4816(12) 0.2612(13) 0.4803(12) 0.051(3) Uani 1 1 d . U . . .
C43 C 0.5302(11) 0.2938(13) 0.5092(11) 0.048(3) Uani 1 1 d . U . . .
H43 H 0.533382 0.335665 0.501662 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5736(12) 0.2659(13) 0.5484(11) 0.046(3) Uani 1 1 d . U . . .
C45 C 0.5695(12) 0.2028(13) 0.5570(12) 0.051(3) Uani 1 1 d . U . . .
C46 C 0.5225(12) 0.1682(14) 0.5296(12) 0.052(3) Uani 1 1 d . U . . .
H46 H 0.519238 0.126390 0.537350 0.062 Uiso 1 1 calc R U . . .
C47 C 0.4807(12) 0.1979(13) 0.4905(12) 0.053(3) Uani 1 1 d . U . . .
C48 C 0.3962(13) 0.2246(14) 0.4284(12) 0.058(3) Uani 1 1 d . U . . .
C49 C 0.3405(13) 0.2266(14) 0.3971(12) 0.060(3) Uani 1 1 d . U . . .
H49 H 0.317054 0.191309 0.389746 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3195(13) 0.2833(14) 0.3761(12) 0.061(3) Uani 1 1 d . U . . .
C51 C 0.3539(13) 0.3367(13) 0.3856(12) 0.056(3) Uani 1 1 d . U . . .
C52 C 0.4106(12) 0.3331(13) 0.4195(12) 0.055(3) Uani 1 1 d . U . . .
H52 H 0.435108 0.367662 0.426468 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4296(12) 0.2764(13) 0.4425(12) 0.055(3) Uani 1 1 d . U . . .
C54 C 0.3260(14) 0.3989(14) 0.3679(14) 0.055(3) Uani 1 1 d . U . . .
C55 C 0.6741(9) 0.1777(9) 0.6047(8) 0.067(5) Uiso 1 1 d G U . . .
H55 H 0.686567 0.200093 0.576622 0.080 Uiso 1 1 calc R U . . .
C56 C 0.7151(7) 0.1514(10) 0.6477(9) 0.073(5) Uiso 1 1 d G U . . .
H56 H 0.755576 0.155812 0.648977 0.088 Uiso 1 1 calc R U . . .
C57 C 0.6969(8) 0.1186(9) 0.6888(8) 0.077(5) Uiso 1 1 d G U . . .
H57 H 0.724904 0.100596 0.718158 0.092 Uiso 1 1 calc R U . . .
C58 C 0.6377(9) 0.1121(9) 0.6869(8) 0.076(5) Uiso 1 1 d G U . . .
H58 H 0.625222 0.089659 0.714983 0.091 Uiso 1 1 calc R U . . .
C59 C 0.5967(7) 0.1384(10) 0.6439(9) 0.067(5) Uiso 1 1 d G U . . .
H59 H 0.556212 0.133939 0.642628 0.081 Uiso 1 1 calc R U . . .
C60 C 0.6149(8) 0.1712(9) 0.6028(7) 0.057(3) Uiso 1 1 d G U . . .
C61 C 0.4432(8) 0.0758(11) 0.4343(9) 0.082(5) Uiso 1 1 d G U . . .
H61 H 0.477366 0.090327 0.424007 0.099 Uiso 1 1 calc R U . . .
C62 C 0.4286(10) 0.0149(10) 0.4278(9) 0.094(6) Uiso 1 1 d G U . . .
H62 H 0.452711 -0.012194 0.413222 0.112 Uiso 1 1 calc R U . . .
C63 C 0.3786(11) -0.0064(8) 0.4428(10) 0.097(6) Uiso 1 1 d G U . . .
H63 H 0.368627 -0.047998 0.438452 0.116 Uiso 1 1 calc R U . . .
C64 C 0.3433(8) 0.0333(11) 0.4642(9) 0.097(6) Uiso 1 1 d G U . . .
H64 H 0.309198 0.018718 0.474468 0.116 Uiso 1 1 calc R U . . .
C65 C 0.3580(9) 0.0942(10) 0.4706(9) 0.087(5) Uiso 1 1 d G U . . .
H65 H 0.333852 0.121239 0.485254 0.105 Uiso 1 1 calc R U . . .
C66 C 0.4079(10) 0.1154(8) 0.4556(9) 0.068(3) Uiso 1 1 d G U . . .
C67 C 0.2121(10) 0.2606(10) 0.3665(7) 0.075(5) Uiso 1 1 d G U . . .
H67 H 0.221706 0.243203 0.402592 0.090 Uiso 1 1 calc R U . . .
C68 C 0.1543(8) 0.2618(10) 0.3369(9) 0.082(5) Uiso 1 1 d G U . . .
H68 H 0.124496 0.245245 0.352740 0.099 Uiso 1 1 calc R U . . .
C69 C 0.1402(7) 0.2873(10) 0.2840(9) 0.083(5) Uiso 1 1 d G U . . .
H69 H 0.100714 0.288165 0.263795 0.100 Uiso 1 1 calc R U . . .
C70 C 0.1838(10) 0.3116(10) 0.2608(7) 0.081(5) Uiso 1 1 d G U . . .
H70 H 0.174141 0.329042 0.224701 0.097 Uiso 1 1 calc R U . . .
C71 C 0.2415(8) 0.3104(9) 0.2904(9) 0.073(5) Uiso 1 1 d G U . . .
H71 H 0.271350 0.327000 0.274552 0.088 Uiso 1 1 calc R U . . .
C72 C 0.2557(7) 0.2849(10) 0.3433(8) 0.064(3) Uiso 1 1 d G U . . .
C73 C 0.7237(11) 0.4583(15) 0.5113(12) 0.044(3) Uani 1 1 d . U . . .
C74 C 0.6451(12) 0.5084(13) 0.3647(12) 0.050(3) Uani 1 1 d . U . . .
C75 C 0.6548(12) 0.4867(12) 0.4200(11) 0.049(3) Uani 1 1 d . U . . .
H75 H 0.623287 0.479323 0.437373 0.059 Uiso 1 1 calc R U . . .
C76 C 0.7141(12) 0.4762(13) 0.4487(12) 0.048(3) Uani 1 1 d . U . . .
C77 C 0.7581(12) 0.4865(13) 0.4214(12) 0.053(3) Uani 1 1 d . U . . .
C78 C 0.7503(12) 0.5046(13) 0.3664(12) 0.053(3) Uani 1 1 d . U . . .
H78 H 0.781472 0.506882 0.347767 0.063 Uiso 1 1 calc R U . . .
C79 C 0.6924(12) 0.5192(13) 0.3405(12) 0.052(3) Uani 1 1 d . U . . .
C80 C 0.6109(12) 0.5482(13) 0.2793(12) 0.051(3) Uani 1 1 d . U . . .
C81 C 0.5725(12) 0.5734(13) 0.2359(12) 0.050(3) Uani 1 1 d . U . . .
H81 H 0.586043 0.589528 0.205397 0.060 Uiso 1 1 calc R U . . .
C82 C 0.5139(12) 0.5758(13) 0.2356(12) 0.050(3) Uani 1 1 d . U . . .
C83 C 0.4957(12) 0.5534(13) 0.2825(12) 0.048(3) Uani 1 1 d . U . . .
C84 C 0.5338(12) 0.5284(13) 0.3251(12) 0.049(3) Uani 1 1 d . U . . .
H84 H 0.520700 0.511738 0.355636 0.059 Uiso 1 1 calc R U . . .
C85 C 0.5930(12) 0.5269(13) 0.3245(12) 0.050(3) Uani 1 1 d . U . . .
C86 C 0.4303(12) 0.5580(15) 0.2886(11) 0.047(3) Uani 1 1 d . U . . .
C87 C 0.8295(8) 0.4087(9) 0.4744(8) 0.065(5) Uiso 1 1 d G U . . .
H87 H 0.798217 0.380870 0.471679 0.078 Uiso 1 1 calc R U . . .
C88 C 0.8853(9) 0.3928(8) 0.5033(8) 0.074(5) Uiso 1 1 d G U . . .
H88 H 0.892137 0.354161 0.520352 0.088 Uiso 1 1 calc R U . . .
C89 C 0.9311(7) 0.4335(10) 0.5072(8) 0.078(5) Uiso 1 1 d G U . . .
H89 H 0.969279 0.422640 0.527007 0.094 Uiso 1 1 calc R U . . .
C90 C 0.9212(8) 0.4900(9) 0.4823(9) 0.080(5) Uiso 1 1 d G U . . .
H90 H 0.952502 0.517830 0.484990 0.096 Uiso 1 1 calc R U . . .
C91 C 0.8654(10) 0.5059(8) 0.4534(8) 0.073(5) Uiso 1 1 d G U . . .
H91 H 0.858583 0.544540 0.436317 0.087 Uiso 1 1 calc R U . . .
C92 C 0.8196(7) 0.4652(10) 0.4494(8) 0.058(3) Uiso 1 1 d G U . . .
C93 C 0.7350(10) 0.6198(10) 0.2681(7) 0.078(5) Uiso 1 1 d G U . . .
H93 H 0.732494 0.640005 0.301517 0.094 Uiso 1 1 calc R U . . .
C94 C 0.7700(9) 0.6433(8) 0.2346(10) 0.084(5) Uiso 1 1 d G U . . .
H94 H 0.791298 0.679571 0.245131 0.101 Uiso 1 1 calc R U . . .
C95 C 0.7737(9) 0.6138(10) 0.1858(9) 0.083(5) Uiso 1 1 d G U . . .
H95 H 0.797527 0.629872 0.162912 0.100 Uiso 1 1 calc R U . . .
C96 C 0.7424(10) 0.5608(10) 0.1705(7) 0.087(5) Uiso 1 1 d G U . . .
H96 H 0.744953 0.540606 0.137078 0.104 Uiso 1 1 calc R U . . .
C97 C 0.7075(9) 0.5373(8) 0.2040(9) 0.079(5) Uiso 1 1 d G U . . .
H97 H 0.686149 0.501039 0.193463 0.095 Uiso 1 1 calc R U . . .
C98 C 0.7038(9) 0.5668(10) 0.2528(8) 0.063(3) Uiso 1 1 d G U . . .
C99 C 0.4881(7) 0.6588(9) 0.1642(8) 0.056(5) Uiso 1 1 d G U . . .
H99 H 0.524389 0.677475 0.180109 0.067 Uiso 1 1 calc R U . . .
C100 C 0.4515(8) 0.6841(7) 0.1175(8) 0.061(5) Uiso 1 1 d G U . . .
H100 H 0.462804 0.719979 0.101533 0.074 Uiso 1 1 calc R U . . .
C101 C 0.3984(8) 0.6568(9) 0.0942(7) 0.061(5) Uiso 1 1 d G U . . .
H101 H 0.373358 0.674082 0.062276 0.074 Uiso 1 1 calc R U . . .
C102 C 0.3818(7) 0.6043(9) 0.1175(8) 0.060(5) Uiso 1 1 d G U . . .
H102 H 0.345497 0.585680 0.101594 0.072 Uiso 1 1 calc R U . . .
C103 C 0.4184(8) 0.5791(7) 0.1642(8) 0.055(4) Uiso 1 1 d G U . . .
H103 H 0.407080 0.543175 0.180170 0.066 Uiso 1 1 calc R U . . .
C104 C 0.4715(8) 0.6063(9) 0.1875(6) 0.050(3) Uiso 1 1 d G U . . .
C105 C 0.571(2) 0.372(2) 0.414(2) 0.144(9) Uiso 1 1 d . U . . .
H105 H 0.581414 0.377522 0.452947 0.172 Uiso 1 1 calc R U . . .
C106 C 0.595(2) 0.343(2) 0.328(2) 0.152(11) Uiso 1 1 d . U . . .
H10D H 0.586553 0.301663 0.313268 0.228 Uiso 1 1 calc R U . . .
H10E H 0.626603 0.360292 0.313871 0.228 Uiso 1 1 calc R U . . .
H10F H 0.559617 0.367656 0.316679 0.228 Uiso 1 1 calc R U . . .
C107 C 0.665(2) 0.317(2) 0.421(2) 0.144(11) Uiso 1 1 d . U . . .
H10G H 0.696523 0.343641 0.416878 0.215 Uiso 1 1 calc R U . . .
H10H H 0.670883 0.276588 0.405934 0.215 Uiso 1 1 calc R U . . .
H10I H 0.664017 0.312826 0.460262 0.215 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.0330
1.00 -1.00 -1.00 0.0340
1.00 2.00 -3.00 0.0360
-1.00 -2.00 3.00 0.0340
-3.00 -1.00 -1.00 0.0140
3.00 0.00 1.00 0.0170
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
O6 Ni1 O7 87.8(7) . . ?
O6 Ni1 O9 88.3(7) . . ?
O6 Ni1 O13 84.9(7) . . ?
O6 Ni1 O15 94.0(7) . . ?
O7 Ni1 O9 88.3(7) . . ?
O7 Ni1 O13 169.6(6) . . ?
O9 Ni1 O13 84.1(6) . . ?
O15 Ni1 O7 88.8(7) . . ?
O15 Ni1 O9 176.2(7) . . ?
O15 Ni1 O13 99.1(7) . . ?
O18 Ni1 O6 174.4(7) . . ?
O18 Ni1 O7 90.7(7) . . ?
O18 Ni1 O9 97.1(7) . . ?
O18 Ni1 O13 97.2(7) . . ?
O18 Ni1 O15 80.5(7) . . ?
O3 Ni2 O4 91.7(7) . . ?
O3 Ni2 O6 91.2(7) . . ?
O3 Ni2 O13 82.0(7) . . ?
O4 Ni2 O6 90.1(7) . . ?
O4 Ni2 O13 169.7(7) . . ?
O6 Ni2 O13 81.9(7) . . ?
O14 Ni2 O3 175.1(7) . . ?
O14 Ni2 O4 88.2(7) . . ?
O14 Ni2 O6 93.7(7) . . ?
O14 Ni2 O13 98.8(7) . . ?
O14 Ni2 O21 83.2(7) . 3_666 ?
O21 Ni2 O3 91.9(7) 3_666 . ?
O21 Ni2 O4 85.3(8) 3_666 . ?
O21 Ni2 O6 174.6(8) 3_666 . ?
O21 Ni2 O13 103.0(7) 3_666 . ?
O1 Ni3 O13 170.4(7) . . ?
O1 Ni3 O17 86.7(7) . 3_666 ?
O3 Ni3 O1 89.2(7) . . ?
O3 Ni3 O13 84.8(7) . . ?
O3 Ni3 O17 175.3(8) . 3_666 ?
O12 Ni3 O1 88.4(7) . . ?
O12 Ni3 O3 90.1(7) . . ?
O12 Ni3 O13 84.1(7) . . ?
O12 Ni3 O17 92.2(7) . 3_666 ?
O17 Ni3 O13 99.5(7) 3_666 . ?
O20 Ni3 O1 87.8(7) 3_666 . ?
O20 Ni3 O3 95.3(7) 3_666 . ?
O20 Ni3 O12 173.3(7) 3_666 . ?
O20 Ni3 O13 100.1(7) 3_666 . ?
O20 Ni3 O17 82.1(7) 3_666 3_666 ?
O9 Ni4 O10 91.6(7) . . ?
O9 Ni4 O13 82.5(6) . . ?
O10 Ni4 O13 169.1(6) . . ?
O12 Ni4 O9 91.7(7) . . ?
O12 Ni4 O10 89.2(7) . . ?
O12 Ni4 O13 81.8(7) . . ?
O12 Ni4 O19 175.4(7) . . ?
O16 Ni4 O9 175.4(8) 3_666 . ?
O16 Ni4 O10 86.0(7) 3_666 . ?
O16 Ni4 O12 92.2(7) 3_666 . ?
O16 Ni4 O13 100.4(7) 3_666 . ?
O16 Ni4 O19 83.4(8) 3_666 . ?
O19 Ni4 O9 92.6(7) . . ?
O19 Ni4 O10 89.0(7) . . ?
O19 Ni4 O13 100.5(7) . . ?
O7 S1 C15 107.3(12) . . ?
O7 S1 C21 110.7(12) . . ?
O8 S1 O7 116.9(11) . . ?
O8 S1 C15 106.6(13) . . ?
O8 S1 C21 107.6(12) . . ?
C15 S1 C21 107.2(13) . . ?
O4 S2 C5 108.8(13) . . ?
O4 S2 C11 108.4(13) . . ?
O5 S2 O4 114.2(12) . . ?
O5 S2 C5 110.8(13) . . ?
O5 S2 C11 106.5(14) . . ?
C11 S2 C5 107.8(14) . . ?
O1 S3 C1 110.6(14) . . ?
O1 S3 C35 109.3(13) . . ?
O2 S3 O1 113.9(12) . . ?
O2 S3 C1 109.6(14) . . ?
O2 S3 C35 109.0(13) . . ?
C1 S3 C35 103.9(14) . . ?
O10 S4 C25 110.2(12) . . ?
O10 S4 C27 107.4(12) . . ?
O11 S4 O10 118.2(11) . . ?
O11 S4 C25 106.2(12) . . ?
O11 S4 C27 107.1(12) . . ?
C25 S4 C27 107.2(13) . . ?
S3 O1 Ni3 119.8(11) . . ?
Ni2 O3 Ni3 93.7(7) . . ?
C6 O3 Ni2 132.8(17) . . ?
C6 O3 Ni3 131.6(17) . . ?
S2 O4 Ni2 117.5(11) . . ?
Ni1 O6 Ni2 93.7(7) . . ?
C16 O6 Ni1 133.7(16) . . ?
C16 O6 Ni2 130.7(16) . . ?
S1 O7 Ni1 120.8(10) . . ?
Ni4 O9 Ni1 93.7(7) . . ?
C26 O9 Ni1 135.3(16) . . ?
C26 O9 Ni4 129.3(16) . . ?
S4 O10 Ni4 119.9(10) . . ?
Ni4 O12 Ni3 95.1(7) . . ?
C36 O12 Ni3 132.8(16) . . ?
C36 O12 Ni4 131.6(16) . . ?
Ni1 O13 Ni2 84.6(6) . . ?
Ni1 O13 Ni4 84.2(6) . . ?
Ni3 O13 Ni1 145.8(8) . . ?
Ni3 O13 Ni2 84.2(6) . . ?
Ni3 O13 Ni4 85.3(6) . . ?
Ni4 O13 Ni2 142.6(7) . . ?
C41 O14 Ni2 126.1(18) . . ?
C41 O15 Ni1 125(2) . . ?
C54 O16 Ni4 128(2) . 3_666 ?
C54 O17 Ni3 122(2) . 3_666 ?
C73 O18 Ni1 126.0(19) . . ?
C73 O19 Ni4 124.7(18) . . ?
C86 O20 Ni3 123.7(19) . 3_666 ?
C86 O21 Ni2 124.9(19) . 3_666 ?
C48 N1 C47 109(2) . . ?
C48 N1 C66 126(2) . . ?
C66 N1 C47 125(2) . . ?
C79 N2 C80 106(2) . . ?
C98 N2 C79 128(2) . . ?
C98 N2 C80 122(2) . . ?
C105 N3 C106 109(4) . . ?
C107 N3 C105 127(5) . . ?
C107 N3 C106 123(4) . . ?
C2 C1 S3 115(2) . . ?
C6 C1 S3 127(2) . . ?
C6 C1 C2 118(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 126(3) . . ?
C2 C3 C7 122(3) . . ?
C4 C3 C7 111(3) . . ?
C3 C4 H4 122.8 . . ?
C3 C4 C5 114(3) . . ?
C5 C4 H4 122.8 . . ?
C4 C5 S2 112(2) . . ?
C6 C5 S2 128(2) . . ?
C6 C5 C4 120(3) . . ?
O3 C6 C1 121(3) . . ?
O3 C6 C5 117(3) . . ?
C5 C6 C1 122(3) . . ?
C8 C7 C3 108(3) . . ?
C8 C7 C9 111.0(17) . . ?
C9 C7 C3 109(3) . . ?
C10 C7 C3 108(3) . . ?
C10 C7 C8 110.0(17) . . ?
C10 C7 C9 110.5(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S2 115(2) . . ?
C16 C11 S2 127(2) . . ?
C16 C11 C12 118(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C17 120(3) . . ?
C14 C13 C12 123(3) . . ?
C14 C13 C17 118(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 120(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 S1 114(2) . . ?
C16 C15 S1 124(2) . . ?
C16 C15 C14 122(3) . . ?
O6 C16 C11 120(2) . . ?
O6 C16 C15 122(3) . . ?
C15 C16 C11 118(3) . . ?
C18 C17 C13 108(3) . . ?
C19 C17 C13 108(3) . . ?
C19 C17 C18 111.8(17) . . ?
C20 C17 C13 104(3) . . ?
C20 C17 C18 111.9(17) . . ?
C20 C17 C19 112.5(17) . . ?
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 . . ?
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 . . ?
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 . . ?
C22 C21 S1 114(2) . . ?
C22 C21 C26 125(3) . . ?
C26 C21 S1 120.7(19) . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 119(3) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C29 120(3) . . ?
C24 C23 C22 122(3) . . ?
C24 C23 C29 117(3) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121(3) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 S4 117(2) . . ?
C24 C25 C26 120(2) . . ?
C26 C25 S4 122.5(19) . . ?
O9 C26 C21 123(2) . . ?
O9 C26 C25 125(2) . . ?
C21 C26 C25 112(2) . . ?
C28 C27 S4 112(2) . . ?
C36 C27 S4 123(2) . . ?
C36 C27 C28 124(3) . . ?
C27 C28 H28 119.2 . . ?
C33 C28 C27 122(3) . . ?
C33 C28 H28 119.2 . . ?
C30 C29 C23 111(3) . . ?
C30 C29 C31 107(2) . . ?
C30 C29 C32 109(2) . . ?
C31 C29 C23 109(3) . . ?
C32 C29 C23 114(3) . . ?
C32 C29 C31 107(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 C34 118(3) . . ?
C28 C33 C37 124(3) . . ?
C34 C33 C37 118(3) . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 121(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 S3 116(2) . . ?
C36 C35 S3 124(2) . . ?
C36 C35 C34 120(3) . . ?
O12 C36 C35 121(2) . . ?
C27 C36 O12 124(2) . . ?
C27 C36 C35 115(3) . . ?
C38 C37 C33 106(3) . . ?
C38 C37 C40 109(3) . . ?
C39 C37 C33 104(3) . . ?
C39 C37 C38 111.7(18) . . ?
C39 C37 C40 116(3) . . ?
C40 C37 C33 110(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C44 112(3) . . ?
O15 C41 O14 132(3) . . ?
O15 C41 C44 116(3) . . ?
C43 C42 C47 117(3) . . ?
C43 C42 C53 135(3) . . ?
C53 C42 C47 108(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121(3) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C41 118(2) . . ?
C43 C44 C45 119(3) . . ?
C45 C44 C41 123(2) . . ?
C44 C45 C60 120(2) . . ?
C46 C45 C44 123(3) . . ?
C46 C45 C60 117(2) . . ?
C45 C46 H46 121.9 . . ?
C47 C46 C45 116(3) . . ?
C47 C46 H46 121.9 . . ?
C42 C47 N1 106(2) . . ?
C46 C47 N1 130(3) . . ?
C46 C47 C42 124(3) . . ?
C49 C48 N1 129(3) . . ?
C49 C48 C53 122(3) . . ?
C53 C48 N1 108(2) . . ?
C48 C49 H49 121.5 . . ?
C48 C49 C50 117(3) . . ?
C50 C49 H49 121.5 . . ?
C49 C50 C51 123(3) . . ?
C49 C50 C72 116(3) . . ?
C51 C50 C72 121(3) . . ?
C50 C51 C54 120(2) . . ?
C52 C51 C50 119(3) . . ?
C52 C51 C54 120(3) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 C51 118(3) . . ?
C53 C52 H52 121.2 . . ?
C42 C53 C52 129(3) . . ?
C48 C53 C42 109(3) . . ?
C48 C53 C52 122(3) . . ?
O16 C54 O17 131(3) . . ?
O16 C54 C51 119(3) . . ?
O17 C54 C51 110(3) . . ?
C56 C55 H55 120.0 . . ?
C56 C55 C60 120.0 . . ?
C60 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C45 120.1(17) . . ?
C59 C60 C45 119.8(17) . . ?
C59 C60 C55 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C66 120.0 . . ?
C66 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 N1 115.0(19) . . ?
C65 C66 N1 125.0(19) . . ?
C65 C66 C61 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C72 120.0 . . ?
C72 C67 H67 120.0 . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 C50 119.8(18) . . ?
C71 C72 C50 120.2(18) . . ?
C71 C72 C67 120.0 . . ?
O18 C73 O19 130(3) . . ?
O18 C73 C76 120(3) . . ?
O19 C73 C76 109(3) . . ?
C75 C74 C85 133(3) . . ?
C79 C74 C75 120(3) . . ?
C79 C74 C85 107(3) . . ?
C74 C75 H75 121.3 . . ?
C74 C75 C76 117(3) . . ?
C76 C75 H75 121.3 . . ?
C75 C76 C73 116(2) . . ?
C77 C76 C73 125(2) . . ?
C77 C76 C75 119(3) . . ?
C76 C77 C78 125(3) . . ?
C76 C77 C92 118(2) . . ?
C78 C77 C92 116(2) . . ?
C77 C78 H78 122.8 . . ?
C77 C78 C79 114(3) . . ?
C79 C78 H78 122.8 . . ?
N2 C79 C74 110(2) . . ?
N2 C79 C78 126(3) . . ?
C74 C79 C78 123(3) . . ?
C81 C80 N2 129(3) . . ?
C81 C80 C85 121(3) . . ?
C85 C80 N2 110(2) . . ?
C80 C81 H81 119.7 . . ?
C80 C81 C82 121(3) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 C83 118(3) . . ?
C81 C82 C104 120(2) . . ?
C83 C82 C104 122(2) . . ?
C82 C83 C86 122(2) . . ?
C84 C83 C82 121(3) . . ?
C84 C83 C86 117(3) . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 120(3) . . ?
C85 C84 H84 120.2 . . ?
C80 C85 C74 107(2) . . ?
C80 C85 C84 120(3) . . ?
C84 C85 C74 134(3) . . ?
O20 C86 O21 131(3) . . ?
O20 C86 C83 116(3) . . ?
O21 C86 C83 113(3) . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C92 120.0 . . ?
C92 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C87 C92 C77 121.7(18) . . ?
C91 C92 C77 118.1(18) . . ?
C91 C92 C87 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C98 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C96 C97 C98 120.0 . . ?
C98 C97 H97 120.0 . . ?
N2 C98 C93 121.7(19) . . ?
N2 C98 C97 118.1(19) . . ?
C97 C98 C93 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C104 120.0 . . ?
C104 C99 H99 120.0 . . ?
C99 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C99 C104 C82 119.8(16) . . ?
C103 C104 C82 120.0(16) . . ?
C103 C104 C99 120.0 . . ?
O22 C105 N3 129(6) . . ?
O22 C105 H105 115.3 . . ?
N3 C105 H105 115.3 . . ?
N3 C106 H10D 109.5 . . ?
N3 C106 H10E 109.5 . . ?
N3 C106 H10F 109.5 . . ?
H10D C106 H10E 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N3 C107 H10G 109.5 . . ?
N3 C107 H10H 109.5 . . ?
N3 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
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 O6 2.024(18) . ?
Ni1 O7 2.038(17) . ?
Ni1 O9 2.040(17) . ?
Ni1 O13 2.175(18) . ?
Ni1 O15 2.038(18) . ?
Ni1 O18 1.989(18) . ?
Ni2 O3 2.004(18) . ?
Ni2 O4 2.036(19) . ?
Ni2 O6 2.067(18) . ?
Ni2 O13 2.257(17) . ?
Ni2 O14 1.976(18) . ?
Ni2 O21 1.985(19) 3_666 ?
Ni3 O1 2.081(18) . ?
Ni3 O3 2.029(18) . ?
Ni3 O12 2.026(17) . ?
Ni3 O13 2.127(18) . ?
Ni3 O17 2.096(19) 3_666 ?
Ni3 O20 2.021(18) 3_666 ?
Ni4 O9 2.026(17) . ?
Ni4 O10 2.030(17) . ?
Ni4 O12 1.993(17) . ?
Ni4 O13 2.249(17) . ?
Ni4 O16 1.98(2) 3_666 ?
Ni4 O19 2.010(18) . ?
S1 O7 1.453(17) . ?
S1 O8 1.408(18) . ?
S1 C15 1.75(3) . ?
S1 C21 1.75(3) . ?
S2 O4 1.463(19) . ?
S2 O5 1.430(19) . ?
S2 C5 1.73(3) . ?
S2 C11 1.70(3) . ?
S3 O1 1.452(18) . ?
S3 O2 1.45(2) . ?
S3 C1 1.63(3) . ?
S3 C35 1.75(3) . ?
S4 O10 1.438(17) . ?
S4 O11 1.430(18) . ?
S4 C25 1.68(3) . ?
S4 C27 1.80(3) . ?
O3 C6 1.35(3) . ?
O6 C16 1.33(3) . ?
O9 C26 1.26(3) . ?
O12 C36 1.38(3) . ?
O14 C41 1.23(3) . ?
O15 C41 1.16(3) . ?
O16 C54 1.16(3) . ?
O17 C54 1.24(3) . ?
O18 C73 1.18(3) . ?
O19 C73 1.25(3) . ?
O20 C86 1.23(3) . ?
O21 C86 1.24(3) . ?
O22 C105 1.13(5) . ?
N1 C47 1.42(3) . ?
N1 C48 1.40(3) . ?
N1 C66 1.41(3) . ?
N2 C79 1.39(3) . ?
N2 C80 1.43(3) . ?
N2 C98 1.36(3) . ?
N3 C105 1.39(5) . ?
N3 C106 1.53(5) . ?
N3 C107 1.38(5) . ?
C1 C2 1.44(4) . ?
C1 C6 1.43(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.33(4) . ?
C3 C4 1.44(4) . ?
C3 C7 1.71(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(4) . ?
C5 C6 1.41(4) . ?
C7 C8 1.421(19) . ?
C7 C9 1.421(19) . ?
C7 C10 1.420(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.46(4) . ?
C11 C16 1.42(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(4) . ?
C13 C14 1.29(4) . ?
C13 C17 1.66(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.45(4) . ?
C15 C16 1.37(3) . ?
C17 C18 1.416(19) . ?
C17 C19 1.412(19) . ?
C17 C20 1.408(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.37(3) . ?
C21 C26 1.46(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(4) . ?
C23 C24 1.36(4) . ?
C23 C29 1.58(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(3) . ?
C25 C26 1.49(3) . ?
C27 C28 1.40(3) . ?
C27 C36 1.34(3) . ?
C28 H28 0.9500 . ?
C28 C33 1.31(4) . ?
C29 C30 1.39(2) . ?
C29 C31 1.41(2) . ?
C29 C32 1.39(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.38(4) . ?
C33 C37 1.64(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.43(4) . ?
C35 C36 1.42(4) . ?
C37 C38 1.418(19) . ?
C37 C39 1.414(19) . ?
C37 C40 1.42(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.57(4) . ?
C42 C43 1.40(3) . ?
C42 C47 1.42(4) . ?
C42 C53 1.40(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(3) . ?
C44 C45 1.42(4) . ?
C45 C46 1.39(4) . ?
C45 C60 1.54(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(4) . ?
C48 C49 1.36(4) . ?
C48 C53 1.39(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.40(4) . ?
C50 C51 1.42(4) . ?
C50 C72 1.54(3) . ?
C51 C52 1.41(4) . ?
C51 C54 1.55(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C73 C76 1.56(4) . ?
C74 C75 1.41(4) . ?
C74 C79 1.40(4) . ?
C74 C85 1.45(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.43(4) . ?
C76 C77 1.37(4) . ?
C77 C78 1.39(4) . ?
C77 C92 1.53(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.41(4) . ?
C80 C81 1.36(3) . ?
C80 C85 1.36(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.38(3) . ?
C82 C83 1.41(4) . ?
C82 C104 1.53(3) . ?
C83 C84 1.34(3) . ?
C83 C86 1.58(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.39(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C92 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C99 H99 0.9500 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C105 H105 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
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 O6 C16 C11 -172.3(19) . . . . ?
Ni1 O6 C16 C15 9(4) . . . . ?
Ni1 O9 C26 C21 -8(4) . . . . ?
Ni1 O9 C26 C25 170.6(17) . . . . ?
Ni1 O15 C41 O14 -1(5) . . . . ?
Ni1 O15 C41 C44 179.3(15) . . . . ?
Ni1 O18 C73 O19 -13(4) . . . . ?
Ni1 O18 C73 C76 173.5(17) . . . . ?
Ni2 O3 C6 C1 -167.3(19) . . . . ?
Ni2 O3 C6 C5 14(4) . . . . ?
Ni2 O6 C16 C11 -13(4) . . . . ?
Ni2 O6 C16 C15 169.0(19) . . . . ?
Ni2 O14 C41 O15 2(5) . . . . ?
Ni2 O14 C41 C44 -178.7(14) . . . . ?
Ni2 O21 C86 O20 2(4) 3_666 . . . ?
Ni2 O21 C86 C83 -174.5(15) 3_666 . . . ?
Ni3 O3 C6 C1 -7(4) . . . . ?
Ni3 O3 C6 C5 174.6(18) . . . . ?
Ni3 O12 C36 C27 -173(2) . . . . ?
Ni3 O12 C36 C35 2(4) . . . . ?
Ni3 O17 C54 O16 -3(5) 3_666 . . . ?
Ni3 O17 C54 C51 176.8(15) 3_666 . . . ?
Ni3 O20 C86 O21 8(4) 3_666 . . . ?
Ni3 O20 C86 C83 -176.0(16) 3_666 . . . ?
Ni4 O9 C26 C21 -168.6(17) . . . . ?
Ni4 O9 C26 C25 10(3) . . . . ?
Ni4 O12 C36 C27 -3(4) . . . . ?
Ni4 O12 C36 C35 171.7(19) . . . . ?
Ni4 O16 C54 O17 0(5) 3_666 . . . ?
Ni4 O16 C54 C51 179.9(16) 3_666 . . . ?
Ni4 O19 C73 O18 2(4) . . . . ?
Ni4 O19 C73 C76 176.2(15) . . . . ?
S1 C15 C16 O6 3(4) . . . . ?
S1 C15 C16 C11 -176(2) . . . . ?
S1 C21 C22 C23 -180(2) . . . . ?
S1 C21 C26 O9 -1(4) . . . . ?
S1 C21 C26 C25 -179.5(18) . . . . ?
S2 C5 C6 O3 -5(4) . . . . ?
S2 C5 C6 C1 177(2) . . . . ?
S2 C11 C12 C13 -179(2) . . . . ?
S2 C11 C16 O6 3(4) . . . . ?
S2 C11 C16 C15 -179(2) . . . . ?
S3 C1 C2 C3 -176(3) . . . . ?
S3 C1 C6 O3 -2(4) . . . . ?
S3 C1 C6 C5 176(2) . . . . ?
S3 C35 C36 O12 2(4) . . . . ?
S3 C35 C36 C27 177(2) . . . . ?
S4 C25 C26 O9 1(4) . . . . ?
S4 C25 C26 C21 179.0(19) . . . . ?
S4 C27 C28 C33 -179(2) . . . . ?
S4 C27 C36 O12 -3(4) . . . . ?
S4 C27 C36 C35 -178(2) . . . . ?
O1 S3 C1 C2 -150(2) . . . . ?
O1 S3 C1 C6 34(3) . . . . ?
O1 S3 C35 C34 152(2) . . . . ?
O1 S3 C35 C36 -33(3) . . . . ?
O2 S3 O1 Ni3 -179.5(12) . . . . ?
O2 S3 C1 C2 -23(3) . . . . ?
O2 S3 C1 C6 161(2) . . . . ?
O2 S3 C35 C34 27(3) . . . . ?
O2 S3 C35 C36 -158(2) . . . . ?
O4 S2 C5 C4 146(2) . . . . ?
O4 S2 C5 C6 -32(3) . . . . ?
O4 S2 C11 C12 -146(2) . . . . ?
O4 S2 C11 C16 35(3) . . . . ?
O5 S2 O4 Ni2 -179.3(12) . . . . ?
O5 S2 C5 C4 19(2) . . . . ?
O5 S2 C5 C6 -158(3) . . . . ?
O5 S2 C11 C12 -23(3) . . . . ?
O5 S2 C11 C16 159(3) . . . . ?
O7 S1 C15 C14 149(2) . . . . ?
O7 S1 C15 C16 -37(3) . . . . ?
O7 S1 C21 C22 -150.4(19) . . . . ?
O7 S1 C21 C26 33(2) . . . . ?
O8 S1 O7 Ni1 179.7(11) . . . . ?
O8 S1 C15 C14 23(2) . . . . ?
O8 S1 C15 C16 -163(2) . . . . ?
O8 S1 C21 C22 -22(2) . . . . ?
O8 S1 C21 C26 162(2) . . . . ?
O10 S4 C25 C24 147.3(19) . . . . ?
O10 S4 C25 C26 -35(2) . . . . ?
O10 S4 C27 C28 -150(2) . . . . ?
O10 S4 C27 C36 35(3) . . . . ?
O11 S4 O10 Ni4 178.7(11) . . . . ?
O11 S4 C25 C24 18(2) . . . . ?
O11 S4 C25 C26 -164(2) . . . . ?
O11 S4 C27 C28 -22(2) . . . . ?
O11 S4 C27 C36 163(2) . . . . ?
O14 C41 C44 C43 100(3) . . . . ?
O14 C41 C44 C45 -75(3) . . . . ?
O15 C41 C44 C43 -80(3) . . . . ?
O15 C41 C44 C45 105(3) . . . . ?
O18 C73 C76 C75 75(3) . . . . ?
O18 C73 C76 C77 -110(3) . . . . ?
O19 C73 C76 C75 -100(3) . . . . ?
O19 C73 C76 C77 75(4) . . . . ?
N1 C48 C49 C50 173(3) . . . . ?
N1 C48 C53 C42 2(4) . . . . ?
N1 C48 C53 C52 -179(3) . . . . ?
N2 C80 C81 C82 178(3) . . . . ?
N2 C80 C85 C74 5(3) . . . . ?
N2 C80 C85 C84 -178(2) . . . . ?
C1 S3 O1 Ni3 -55.5(17) . . . . ?
C1 S3 C35 C34 -90(3) . . . . ?
C1 S3 C35 C36 85(3) . . . . ?
C1 C2 C3 C4 -1(5) . . . . ?
C1 C2 C3 C7 -179(2) . . . . ?
C2 C1 C6 O3 -178(2) . . . . ?
C2 C1 C6 C5 1(4) . . . . ?
C2 C3 C4 C5 1(5) . . . . ?
C2 C3 C7 C8 -2(4) . . . . ?
C2 C3 C7 C9 119(3) . . . . ?
C2 C3 C7 C10 -121(3) . . . . ?
C3 C4 C5 S2 -178(2) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C4 C3 C7 C8 180(2) . . . . ?
C4 C3 C7 C9 -59(3) . . . . ?
C4 C3 C7 C10 61(3) . . . . ?
C4 C5 C6 O3 178(2) . . . . ?
C4 C5 C6 C1 0(4) . . . . ?
C5 S2 O4 Ni2 56.3(16) . . . . ?
C5 S2 C11 C12 96(2) . . . . ?
C5 S2 C11 C16 -82(3) . . . . ?
C6 C1 C2 C3 0(4) . . . . ?
C7 C3 C4 C5 180(2) . . . . ?
C11 S2 O4 Ni2 -60.8(17) . . . . ?
C11 S2 C5 C4 -97(2) . . . . ?
C11 S2 C5 C6 85(3) . . . . ?
C11 C12 C13 C14 -4(5) . . . . ?
C11 C12 C13 C17 177(2) . . . . ?
C12 C11 C16 O6 -176(2) . . . . ?
C12 C11 C16 C15 3(4) . . . . ?
C12 C13 C14 C15 5(5) . . . . ?
C12 C13 C17 C18 -125(3) . . . . ?
C12 C13 C17 C19 -4(3) . . . . ?
C12 C13 C17 C20 116(3) . . . . ?
C13 C14 C15 S1 173(3) . . . . ?
C13 C14 C15 C16 -2(5) . . . . ?
C14 C13 C17 C18 56(3) . . . . ?
C14 C13 C17 C19 177(3) . . . . ?
C14 C13 C17 C20 -63(3) . . . . ?
C14 C15 C16 O6 177(2) . . . . ?
C14 C15 C16 C11 -2(4) . . . . ?
C15 S1 O7 Ni1 60.1(15) . . . . ?
C15 S1 C21 C22 93(2) . . . . ?
C15 S1 C21 C26 -84(2) . . . . ?
C16 C11 C12 C13 0(4) . . . . ?
C17 C13 C14 C15 -176(2) . . . . ?
C21 S1 O7 Ni1 -56.5(15) . . . . ?
C21 S1 C15 C14 -92(2) . . . . ?
C21 S1 C15 C16 82(3) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C21 C22 C23 C29 171(2) . . . . ?
C22 C21 C26 O9 -177(2) . . . . ?
C22 C21 C26 C25 5(4) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C22 C23 C29 C30 134(3) . . . . ?
C22 C23 C29 C31 -109(3) . . . . ?
C22 C23 C29 C32 10(3) . . . . ?
C23 C24 C25 S4 178(2) . . . . ?
C23 C24 C25 C26 0(4) . . . . ?
C24 C23 C29 C30 -55(3) . . . . ?
C24 C23 C29 C31 62(3) . . . . ?
C24 C23 C29 C32 -179(2) . . . . ?
C24 C25 C26 O9 179(2) . . . . ?
C24 C25 C26 C21 -3(3) . . . . ?
C25 S4 O10 Ni4 56.4(15) . . . . ?
C25 S4 C27 C28 91(2) . . . . ?
C25 S4 C27 C36 -83(3) . . . . ?
C26 C21 C22 C23 -3(4) . . . . ?
C27 S4 O10 Ni4 -60.1(15) . . . . ?
C27 S4 C25 C24 -96(2) . . . . ?
C27 S4 C25 C26 82(2) . . . . ?
C27 C28 C33 C34 1(5) . . . . ?
C27 C28 C33 C37 176(3) . . . . ?
C28 C27 C36 O12 -177(3) . . . . ?
C28 C27 C36 C35 8(4) . . . . ?
C28 C33 C34 C35 -2(5) . . . . ?
C28 C33 C37 C38 -49(4) . . . . ?
C28 C33 C37 C39 69(4) . . . . ?
C28 C33 C37 C40 -167(3) . . . . ?
C29 C23 C24 C25 -169(2) . . . . ?
C33 C34 C35 S3 -179(2) . . . . ?
C33 C34 C35 C36 5(5) . . . . ?
C34 C33 C37 C38 126(3) . . . . ?
C34 C33 C37 C39 -116(3) . . . . ?
C34 C33 C37 C40 8(4) . . . . ?
C34 C35 C36 O12 177(2) . . . . ?
C34 C35 C36 C27 -8(4) . . . . ?
C35 S3 O1 Ni3 58.4(17) . . . . ?
C35 S3 C1 C2 93(2) . . . . ?
C35 S3 C1 C6 -83(3) . . . . ?
C36 C27 C28 C33 -5(5) . . . . ?
C37 C33 C34 C35 -177(3) . . . . ?
C41 C44 C45 C46 172(3) . . . . ?
C41 C44 C45 C60 -1(4) . . . . ?
C42 C43 C44 C41 -172(3) . . . . ?
C42 C43 C44 C45 3(4) . . . . ?
C43 C42 C47 N1 177(2) . . . . ?
C43 C42 C47 C46 5(5) . . . . ?
C43 C42 C53 C48 -178(3) . . . . ?
C43 C42 C53 C52 2(6) . . . . ?
C43 C44 C45 C46 -3(4) . . . . ?
C43 C44 C45 C60 -176(2) . . . . ?
C44 C45 C46 C47 4(4) . . . . ?
C44 C45 C60 C55 -53(3) . . . . ?
C44 C45 C60 C59 124(2) . . . . ?
C45 C46 C47 N1 -175(3) . . . . ?
C45 C46 C47 C42 -5(5) . . . . ?
C46 C45 C60 C55 133(2) . . . . ?
C46 C45 C60 C59 -50(3) . . . . ?
C47 N1 C48 C49 -173(3) . . . . ?
C47 N1 C48 C53 -3(3) . . . . ?
C47 N1 C66 C61 -61(3) . . . . ?
C47 N1 C66 C65 121(3) . . . . ?
C47 C42 C43 C44 -4(4) . . . . ?
C47 C42 C53 C48 0(4) . . . . ?
C47 C42 C53 C52 -179(3) . . . . ?
C48 N1 C47 C42 3(3) . . . . ?
C48 N1 C47 C46 174(3) . . . . ?
C48 N1 C66 C61 114(3) . . . . ?
C48 N1 C66 C65 -64(3) . . . . ?
C48 C49 C50 C51 1(5) . . . . ?
C48 C49 C50 C72 -177(3) . . . . ?
C49 C48 C53 C42 173(3) . . . . ?
C49 C48 C53 C52 -8(5) . . . . ?
C49 C50 C51 C52 -3(5) . . . . ?
C49 C50 C51 C54 -172(3) . . . . ?
C49 C50 C72 C67 52(3) . . . . ?
C49 C50 C72 C71 -128(2) . . . . ?
C50 C51 C52 C53 -1(4) . . . . ?
C50 C51 C54 O16 65(4) . . . . ?
C50 C51 C54 O17 -115(3) . . . . ?
C51 C50 C72 C67 -126(3) . . . . ?
C51 C50 C72 C71 54(3) . . . . ?
C51 C52 C53 C42 -175(3) . . . . ?
C51 C52 C53 C48 6(5) . . . . ?
C52 C51 C54 O16 -104(4) . . . . ?
C52 C51 C54 O17 76(4) . . . . ?
C53 C42 C43 C44 174(3) . . . . ?
C53 C42 C47 N1 -1(3) . . . . ?
C53 C42 C47 C46 -174(3) . . . . ?
C53 C48 C49 C50 4(5) . . . . ?
C54 C51 C52 C53 169(3) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C45 177(2) . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C45 -177(2) . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C45 C46 C47 177(2) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C61 C66 N1 -178(2) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 N1 178(2) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C66 N1 C47 C42 178(2) . . . . ?
C66 N1 C47 C46 -10(5) . . . . ?
C66 N1 C48 C49 12(5) . . . . ?
C66 N1 C48 C53 -178(3) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C50 -180(2) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C50 180(2) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C50 C51 C52 175(3) . . . . ?
C72 C50 C51 C54 6(4) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C76 C77 C78 -178(3) . . . . ?
C73 C76 C77 C92 15(4) . . . . ?
C74 C75 C76 C73 174(3) . . . . ?
C74 C75 C76 C77 -1(4) . . . . ?
C75 C74 C79 N2 180(3) . . . . ?
C75 C74 C79 C78 6(5) . . . . ?
C75 C74 C85 C80 175(3) . . . . ?
C75 C74 C85 C84 -2(6) . . . . ?
C75 C76 C77 C78 -3(5) . . . . ?
C75 C76 C77 C92 -170(2) . . . . ?
C76 C77 C78 C79 7(5) . . . . ?
C76 C77 C92 C87 44(3) . . . . ?
C76 C77 C92 C91 -131(2) . . . . ?
C77 C78 C79 N2 178(3) . . . . ?
C77 C78 C79 C74 -9(4) . . . . ?
C78 C77 C92 C87 -125(2) . . . . ?
C78 C77 C92 C91 60(3) . . . . ?
C79 N2 C80 C81 173(3) . . . . ?
C79 N2 C80 C85 -7(3) . . . . ?
C79 N2 C98 C93 -58(3) . . . . ?
C79 N2 C98 C97 117(3) . . . . ?
C79 C74 C75 C76 0(4) . . . . ?
C79 C74 C85 C80 -1(3) . . . . ?
C79 C74 C85 C84 -178(3) . . . . ?
C80 N2 C79 C74 6(3) . . . . ?
C80 N2 C79 C78 180(3) . . . . ?
C80 N2 C98 C93 98(3) . . . . ?
C80 N2 C98 C97 -87(3) . . . . ?
C80 C81 C82 C83 2(4) . . . . ?
C80 C81 C82 C104 178(2) . . . . ?
C81 C80 C85 C74 -175(3) . . . . ?
C81 C80 C85 C84 3(5) . . . . ?
C81 C82 C83 C84 -3(4) . . . . ?
C81 C82 C83 C86 176(3) . . . . ?
C81 C82 C104 C99 -39(3) . . . . ?
C81 C82 C104 C103 136(2) . . . . ?
C82 C83 C84 C85 3(4) . . . . ?
C82 C83 C86 O20 115(3) . . . . ?
C82 C83 C86 O21 -68(4) . . . . ?
C83 C82 C104 C99 137(2) . . . . ?
C83 C82 C104 C103 -49(3) . . . . ?
C83 C84 C85 C74 174(3) . . . . ?
C83 C84 C85 C80 -3(4) . . . . ?
C84 C83 C86 O20 -67(3) . . . . ?
C84 C83 C86 O21 110(3) . . . . ?
C85 C74 C75 C76 -176(3) . . . . ?
C85 C74 C79 N2 -3(3) . . . . ?
C85 C74 C79 C78 -177(3) . . . . ?
C85 C80 C81 C82 -3(5) . . . . ?
C86 C83 C84 C85 -175(3) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C87 C92 C77 -175(2) . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C77 175(2) . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C92 C77 C78 C79 175(2) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 N2 175(2) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 N2 -175(2) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 N2 C79 C74 166(3) . . . . ?
C98 N2 C79 C78 -21(5) . . . . ?
C98 N2 C80 C81 12(5) . . . . ?
C98 N2 C80 C85 -168(2) . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C99 C104 C82 175(2) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C82 -175(2) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C104 C82 C83 C84 -178(2) . . . . ?
C104 C82 C83 C86 0(4) . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C106 N3 C105 O22 8(8) . . . . ?
C107 N3 C105 O22 180(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 1976.9 551.5 '14 C3H7NO'
2 0.500 0.500 0.500 1976.9 551.5 '14 C3H7NO'
3 0.278 0.612 0.689 7.2 0.0 ?
4 0.278 0.887 0.189 7.2 0.0 ?
5 0.722 0.112 0.811 7.2 0.0 ?
6 0.722 0.388 0.311 7.2 0.0 ?
