#------------------------------------------------------------------------------
#$Date: 2022-09-08 01:44:49 +0300 (Thu, 08 Sep 2022) $
#$Revision: 277720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/54/7245449.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_7245449
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         'C142 H157 N6 Ni6 O38 S8, 16[C3H7NO]'
_chemical_formula_sum            'C190 H269 N22 Ni6 O54 S8'
_chemical_formula_weight         4334.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 102.204(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.824(10)
_cell_length_b                   23.576(5)
_cell_length_c                   40.269(9)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      58.89
_cell_measurement_theta_min      2.48
_cell_volume                     43449(16)
_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      120.0
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.1028
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            95491
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        59.120
_diffrn_reflns_theta_max         59.120
_diffrn_reflns_theta_min         2.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1819 before and 0.1052 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       plate
_exptl_crystal_F_000             18328
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         30269
_refine_ls_number_restraints     3177
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1039
_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)+(0.1925P)²+75.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3000
_refine_ls_wR_factor_ref         0.3344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16834
_reflns_number_total             30269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00861k2.cif
_cod_data_source_block           eric497
_cod_original_cell_volume        43450(16)
_cod_database_code               7245449
_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   0.916
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C102-C104 = C102-C105 = C102-C103 = C67-C70
 1.534 with sigma of 0.02
 C104-C105 = C104-C103 = C105-C103
 -2.5 with sigma of 0.02
 C77-C78 \\sim C77-C79 \\sim C77-C80
 with sigma of 0.02
 C78-C79 \\sim C79-C80 \\sim C80-C78
 with sigma of 0.02
 C140-O18 \\sim C140-O38 \\sim C140-O28 \\sim C140-O19
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O30 \\sim C140 \\sim N6 \\sim C141 \\sim C142: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O30, C140, N6, C141, C142
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5.a Free rotating group:
 O30(C140,N6,C141,C142)
5.b Secondary CH2 refined with riding coordinates:
 C120(H12A,H12B)
5.c Me refined with riding coordinates:
 C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C103(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,
 H10K,H10L)
5.d Aromatic/amide H refined with riding coordinates:
 C140(H140), C2(H2), C4(H4), C12(H12), C14(H14), C22(H22), C24(H24), C32(H32),
 C34(H34), C42(H42), C44(H44), C52(H52), C54(H54), C62(H62), C64(H64), C72(H72),
  C74(H74), C83(H83), C85(H85), C86(H86), C89(H89), C90(H90), C92(H92),
 C95(H95), C96(H96), C97(H97), C99(H99), C100(H100), C108(H108), C110(H110),
 C111(H111), C114(H114), C115(H115), C117(H117), C121(H121), C122(H122),
 C124(H124), C125(H125), C131(H131), C134(H134), C137(H137)
5.e 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), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C128(H12C,H12D,
 H12E), C129(H12F,H12G,H12H), C130(H13A,H13B,H13C), C132(H13D,H13E,H13F),
 C133(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,H13N,H13O), C138(H13P,
 H13Q,H13R), C139(H13S,H13T,H13U)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 5317 electrons were 
found in a volume of 19502Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[C3H7NO] per Asymmetric Unit 
which account for 5120 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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.69552(3) 0.79712(5) 0.32834(3) 0.0520(4) Uani 1 1 d . . . . .
Ni2 Ni 0.66937(3) 0.89457(5) 0.28722(4) 0.0561(4) Uani 1 1 d . U . . .
Ni3 Ni 0.73986(3) 0.88365(5) 0.35398(3) 0.0545(4) Uani 1 1 d . U . . .
Ni4 Ni 0.61556(3) 0.48104(5) 0.43611(4) 0.0590(4) Uani 1 1 d . U . . .
Ni5 Ni 0.62594(3) 0.43616(5) 0.50629(4) 0.0591(4) Uani 1 1 d . U . . .
Ni6 Ni 0.55649(3) 0.44116(6) 0.43896(4) 0.0699(5) Uani 1 1 d . . . . .
S1 S 0.74408(5) 1.03755(8) 0.27854(6) 0.0614(6) Uani 1 1 d . U . . .
S2 S 0.66372(5) 0.88485(8) 0.20844(6) 0.0600(6) Uani 1 1 d . U . . .
S3 S 0.71692(5) 0.70254(7) 0.28725(5) 0.0516(5) Uani 1 1 d . U . . .
S4 S 0.80338(5) 0.85803(8) 0.34648(6) 0.0586(6) Uani 1 1 d . U . . .
S5 S 0.55973(6) 0.27580(10) 0.51859(9) 0.0876(8) Uani 1 1 d . U . . .
S6 S 0.67323(5) 0.34298(8) 0.52365(6) 0.0565(5) Uani 1 1 d . U . . .
S7 S 0.64546(6) 0.41311(10) 0.38786(6) 0.0729(7) Uani 1 1 d . U . . .
S8 S 0.52983(7) 0.35143(11) 0.38534(9) 0.0959(9) Uani 1 1 d . U . . .
O1 O 0.75330(14) 1.09234(19) 0.26828(14) 0.0661(16) Uani 1 1 d . U . . .
O2 O 0.72622(14) 1.0355(2) 0.30407(15) 0.0661(16) Uani 1 1 d . U . . .
O3 O 0.70419(13) 0.9325(2) 0.27129(14) 0.0577(14) Uani 1 1 d . U . . .
O4 O 0.64847(14) 0.8976(2) 0.23570(15) 0.0671(15) Uani 1 1 d . U . . .
O5 O 0.64645(14) 0.8853(2) 0.17438(15) 0.0683(16) Uani 1 1 d . U . . .
O6 O 0.68598(12) 0.81863(19) 0.27744(13) 0.0530(13) Uani 1 1 d . U . . .
O7 O 0.70071(12) 0.71594(19) 0.31307(13) 0.0542(13) Uani 1 1 d . U . . .
O8 O 0.71905(13) 0.64325(18) 0.27938(14) 0.0588(15) Uani 1 1 d . U . . .
O9 O 0.73982(12) 0.80792(18) 0.33060(13) 0.0496(13) Uani 1 1 d . U . . .
O10 O 0.78487(13) 0.8705(2) 0.37084(14) 0.0626(15) Uani 1 1 d . U . . .
O11 O 0.83288(14) 0.8467(2) 0.36046(16) 0.0680(16) Uani 1 1 d . U . . .
O12 O 0.74993(12) 0.92033(19) 0.31125(13) 0.0551(13) Uani 1 1 d . U . . .
O13 O 0.69584(13) 0.88405(19) 0.33345(14) 0.0621(16) Uani 1 1 d . . . . .
O14 O 0.65406(15) 0.9715(2) 0.29715(17) 0.0728(17) Uani 1 1 d . U . . .
O15 O 0.74426(14) 0.9623(2) 0.37577(15) 0.0623(15) Uani 1 1 d . U . . .
O16 O 0.55528(15) 0.3329(3) 0.5288(2) 0.092(2) Uani 1 1 d . U . . .
O17 O 0.54900(16) 0.2293(3) 0.5358(2) 0.098(2) Uani 1 1 d . U . . .
O18 O 0.60682(13) 0.3571(2) 0.50440(16) 0.0700(16) Uani 1 1 d D U . . .
O19 O 0.66338(12) 0.39840(19) 0.53332(14) 0.0566(14) Uani 1 1 d D U . . .
O20 O 0.70045(13) 0.3229(2) 0.54295(14) 0.0605(15) Uani 1 1 d . U . . .
O21 O 0.64078(12) 0.4175(2) 0.46352(15) 0.0608(14) Uani 1 1 d . U . . .
O22 O 0.63948(14) 0.4698(2) 0.39876(15) 0.0692(16) Uani 1 1 d . U . . .
O23 O 0.66195(16) 0.4093(3) 0.36169(16) 0.090(2) Uani 1 1 d . U . . .
O24 O 0.58665(14) 0.4227(2) 0.41140(16) 0.0705(16) Uani 1 1 d . U . . .
O25 O 0.52596(15) 0.4069(2) 0.40063(19) 0.0871(19) Uani 1 1 d . U . . .
O26 O 0.50757(19) 0.3352(3) 0.3556(2) 0.121(3) Uani 1 1 d . U . . .
O27 O 0.56326(14) 0.3569(2) 0.45830(17) 0.0742(17) Uani 1 1 d . U . . .
O28 O 0.59185(13) 0.4707(2) 0.47274(14) 0.0630(16) Uani 1 1 d D . . . .
O29 O 0.52676(16) 0.4465(3) 0.4682(2) 0.088(2) Uani 1 1 d . U . . .
O30 O 0.60958(18) 0.4413(3) 0.54754(18) 0.130(2) Uani 1 1 d G U . . .
C140 C 0.60491(14) 0.4809(3) 0.56502(19) 0.144(2) Uani 1 1 d DG U . . .
H140 H 0.585465 0.494909 0.561138 0.173 Uiso 1 1 calc R U . . .
N6 N 0.62504(18) 0.5070(3) 0.58964(18) 0.153(2) Uani 1 1 d G U . . .
C141 C 0.65531(17) 0.4882(5) 0.5972(3) 0.152(3) Uani 1 1 d G U . . .
H14A H 0.666604 0.511587 0.615495 0.228 Uiso 1 1 calc R U . . .
H14B H 0.656228 0.448412 0.604446 0.228 Uiso 1 1 calc R U . . .
H14C H 0.663502 0.491903 0.576864 0.228 Uiso 1 1 calc R U . . .
C142 C 0.6173(3) 0.5541(4) 0.6092(3) 0.168(3) Uani 1 1 d G U . . .
H14D H 0.634659 0.566924 0.625524 0.252 Uiso 1 1 calc R U . . .
H14E H 0.609610 0.585318 0.593814 0.252 Uiso 1 1 calc R U . . .
H14F H 0.602346 0.541811 0.621394 0.252 Uiso 1 1 calc R U . . .
O31 O 0.65320(12) 0.7825(2) 0.32715(14) 0.0553(14) Uani 1 1 d . U . . .
O32 O 0.63392(13) 0.8587(2) 0.29702(15) 0.0663(15) Uani 1 1 d . U . . .
O33 O 0.59147(13) 0.5428(2) 0.41008(15) 0.0632(14) Uani 1 1 d . U . . .
O34 O 0.54700(13) 0.5177(2) 0.41667(17) 0.0721(16) Uani 1 1 d . U . . .
O35 O 0.70376(13) 0.7791(2) 0.37852(14) 0.0600(14) Uani 1 1 d . U . . .
O36 O 0.73419(14) 0.8513(2) 0.39750(14) 0.0640(14) Uani 1 1 d . U . . .
O37 O 0.64317(12) 0.5402(2) 0.46000(15) 0.0562(14) Uani 1 1 d . U . . .
O38 O 0.64813(13) 0.5103(2) 0.51268(14) 0.0629(15) Uani 1 1 d D U . . .
N1 N 0.51961(16) 0.7299(3) 0.3165(2) 0.0740(18) Uani 1 1 d . U . . .
N2 N 0.71196(18) 0.7476(3) 0.53503(17) 0.0698(18) Uani 1 1 d . U . . .
N3 N 0.6596(3) 1.0542(4) 0.3270(3) 0.107(3) Uani 1 1 d . U . . .
N4 N 0.76392(17) 1.0142(3) 0.42194(19) 0.0648(18) Uani 1 1 d . U . . .
N5 N 0.5151(2) 0.4390(4) 0.5199(3) 0.115(3) Uani 1 1 d . U . . .
C1 C 0.7260(2) 1.0031(3) 0.2405(2) 0.0635(19) Uani 1 1 d . U . . .
C2 C 0.7304(2) 1.0218(3) 0.2104(2) 0.074(2) Uani 1 1 d . U . . .
H2 H 0.743168 1.053279 0.210692 0.089 Uiso 1 1 calc R U . . .
C3 C 0.7182(3) 0.9994(4) 0.1798(3) 0.083(2) Uani 1 1 d . U . . .
C4 C 0.6983(2) 0.9577(4) 0.1804(2) 0.077(2) Uani 1 1 d . U . . .
H4 H 0.688498 0.941471 0.159521 0.093 Uiso 1 1 calc R U . . .
C5 C 0.6916(2) 0.9377(3) 0.2109(2) 0.0609(19) Uani 1 1 d . U . . .
C6 C 0.7062(2) 0.9570(3) 0.2414(2) 0.0560(18) Uani 1 1 d . U . . .
C7 C 0.7293(3) 1.0208(5) 0.1466(3) 0.103(3) Uani 1 1 d . U . . .
C8 C 0.7629(3) 1.0122(6) 0.1517(3) 0.126(4) Uani 1 1 d . U . . .
H8A H 0.769601 1.028100 0.132160 0.189 Uiso 1 1 calc R U . . .
H8B H 0.767412 0.971632 0.153534 0.189 Uiso 1 1 calc R U . . .
H8C H 0.772752 1.031589 0.172461 0.189 Uiso 1 1 calc R U . . .
C9 C 0.7207(3) 1.0851(4) 0.1436(3) 0.122(4) Uani 1 1 d . U . . .
H9A H 0.731950 1.105652 0.163276 0.183 Uiso 1 1 calc R U . . .
H9B H 0.699811 1.089068 0.143089 0.183 Uiso 1 1 calc R U . . .
H9C H 0.725106 1.100717 0.122729 0.183 Uiso 1 1 calc R U . . .
C10 C 0.7120(3) 0.9902(5) 0.1157(3) 0.119(4) Uani 1 1 d . U . . .
H10A H 0.718162 1.003585 0.095270 0.178 Uiso 1 1 calc R U . . .
H10B H 0.691087 0.997996 0.113551 0.178 Uiso 1 1 calc R U . . .
H10C H 0.715412 0.949283 0.118234 0.178 Uiso 1 1 calc R U . . .
C11 C 0.68133(19) 0.8193(3) 0.2163(2) 0.0518(17) Uani 1 1 d . U . . .
C12 C 0.68577(19) 0.7912(3) 0.1867(2) 0.0567(19) Uani 1 1 d . U . . .
H12 H 0.680057 0.809668 0.165334 0.068 Uiso 1 1 calc R U . . .
C13 C 0.69829(19) 0.7371(3) 0.1878(2) 0.0562(18) Uani 1 1 d . U . . .
C14 C 0.70603(18) 0.7122(3) 0.2199(2) 0.0533(18) Uani 1 1 d . U . . .
H14 H 0.714445 0.675413 0.221691 0.064 Uiso 1 1 calc R U . . .
C15 C 0.70198(17) 0.7389(3) 0.24910(19) 0.0469(16) Uani 1 1 d . U . . .
C16 C 0.68892(18) 0.7939(3) 0.2486(2) 0.0512(17) Uani 1 1 d . U . . .
C17 C 0.7037(2) 0.7079(3) 0.1562(2) 0.066(2) Uani 1 1 d . U . . .
C18 C 0.6945(2) 0.7445(4) 0.1240(2) 0.078(3) Uani 1 1 d . U . . .
H18A H 0.673417 0.751177 0.119546 0.117 Uiso 1 1 calc R U . . .
H18B H 0.699571 0.724746 0.104613 0.117 Uiso 1 1 calc R U . . .
H18C H 0.704844 0.780942 0.127378 0.117 Uiso 1 1 calc R U . . .
C19 C 0.6862(2) 0.6507(4) 0.1518(3) 0.080(3) Uani 1 1 d . U . . .
H19A H 0.694266 0.625240 0.170642 0.120 Uiso 1 1 calc R U . . .
H19B H 0.687792 0.632903 0.130256 0.120 Uiso 1 1 calc R U . . .
H19C H 0.665589 0.658303 0.151658 0.120 Uiso 1 1 calc R U . . .
C20 C 0.7371(2) 0.6947(4) 0.1606(2) 0.072(3) Uani 1 1 d . U . . .
H20A H 0.748453 0.729332 0.167266 0.108 Uiso 1 1 calc R U . . .
H20B H 0.740998 0.680739 0.139011 0.108 Uiso 1 1 calc R U . . .
H20C H 0.742848 0.665694 0.178161 0.108 Uiso 1 1 calc R U . . .
C21 C 0.75288(19) 0.7303(3) 0.2975(2) 0.0557(18) Uani 1 1 d . U . . .
C22 C 0.77394(19) 0.7046(3) 0.2836(2) 0.0603(19) Uani 1 1 d . U . . .
H22 H 0.768037 0.672929 0.269286 0.072 Uiso 1 1 calc R U . . .
C23 C 0.8018(2) 0.7199(4) 0.2884(2) 0.0656(19) Uani 1 1 d . U . . .
C24 C 0.8098(2) 0.7699(3) 0.3076(2) 0.063(2) Uani 1 1 d . U . . .
H24 H 0.829298 0.783442 0.311147 0.076 Uiso 1 1 calc R U . . .
C25 C 0.78855(19) 0.8004(3) 0.3218(2) 0.0547(17) Uani 1 1 d . U . . .
C26 C 0.75933(18) 0.7818(3) 0.3178(2) 0.0499(17) Uani 1 1 d . U . . .
C27 C 0.8253(3) 0.6904(5) 0.2731(3) 0.097(3) Uani 1 1 d . U . . .
C28 C 0.8129(3) 0.6890(7) 0.2338(3) 0.139(5) Uani 1 1 d . U . . .
H28A H 0.792741 0.675058 0.229250 0.208 Uiso 1 1 calc R U . . .
H28B H 0.824922 0.663709 0.223105 0.208 Uiso 1 1 calc R U . . .
H28C H 0.813323 0.727327 0.224526 0.208 Uiso 1 1 calc R U . . .
C29 C 0.8254(3) 0.6263(5) 0.2858(4) 0.128(4) Uani 1 1 d . U . . .
H29A H 0.828149 0.625583 0.310575 0.191 Uiso 1 1 calc R U . . .
H29B H 0.841324 0.605517 0.278927 0.191 Uiso 1 1 calc R U . . .
H29C H 0.806686 0.608332 0.275595 0.191 Uiso 1 1 calc R U . . .
C30 C 0.8529(3) 0.7116(6) 0.2805(3) 0.110(4) Uani 1 1 d . U . . .
H30A H 0.852801 0.750566 0.271888 0.166 Uiso 1 1 calc R U . . .
H30B H 0.865640 0.688091 0.269704 0.166 Uiso 1 1 calc R U . . .
H30C H 0.860211 0.711593 0.305138 0.166 Uiso 1 1 calc R U . . .
C31 C 0.8018(2) 0.9192(3) 0.3199(2) 0.0603(18) Uani 1 1 d . U . . .
C32 C 0.8276(2) 0.9389(4) 0.3144(2) 0.073(2) Uani 1 1 d . U . . .
H32 H 0.845154 0.918917 0.323343 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8284(2) 0.9887(4) 0.2957(3) 0.083(2) Uani 1 1 d . U . . .
C34 C 0.8021(2) 1.0177(4) 0.2853(3) 0.077(2) Uani 1 1 d . U . . .
H34 H 0.802169 1.052795 0.273790 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7754(2) 0.9971(3) 0.2912(2) 0.0635(19) Uani 1 1 d . U . . .
C36 C 0.7746(2) 0.9439(3) 0.3074(2) 0.0608(18) Uani 1 1 d . U . . .
C37 C 0.8571(3) 1.0131(5) 0.2892(4) 0.114(3) Uani 1 1 d . U . . .
C38 C 0.8812(3) 0.9703(7) 0.2969(5) 0.159(5) Uani 1 1 d . U . . .
H38A H 0.890940 0.972886 0.320911 0.239 Uiso 1 1 calc R U . . .
H38B H 0.895447 0.977831 0.282716 0.239 Uiso 1 1 calc R U . . .
H38C H 0.873092 0.932177 0.292032 0.239 Uiso 1 1 calc R U . . .
C39 C 0.8629(3) 1.0724(6) 0.3031(4) 0.141(5) Uani 1 1 d . U . . .
H39A H 0.844833 1.094539 0.297799 0.212 Uiso 1 1 calc R U . . .
H39B H 0.877770 1.090470 0.292765 0.212 Uiso 1 1 calc R U . . .
H39C H 0.869968 1.070679 0.327813 0.212 Uiso 1 1 calc R U . . .
C40 C 0.8499(4) 1.0168(7) 0.2465(4) 0.155(5) Uani 1 1 d . U . . .
H40A H 0.850474 0.978617 0.237004 0.232 Uiso 1 1 calc R U . . .
H40B H 0.864478 1.040774 0.239136 0.232 Uiso 1 1 calc R U . . .
H40C H 0.830382 1.033124 0.238354 0.232 Uiso 1 1 calc R U . . .
C41 C 0.5974(2) 0.2623(3) 0.5231(3) 0.076(2) Uani 1 1 d . U . . .
C42 C 0.6081(2) 0.2088(4) 0.5338(3) 0.078(2) Uani 1 1 d . U . . .
H42 H 0.594799 0.180637 0.537963 0.094 Uiso 1 1 calc R U . . .
C43 C 0.6365(2) 0.1956(3) 0.5384(3) 0.074(2) Uani 1 1 d . U . . .
C44 C 0.6562(2) 0.2382(3) 0.5360(2) 0.062(2) Uani 1 1 d . U . . .
H44 H 0.676571 0.230334 0.540711 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6460(2) 0.2933(3) 0.5265(2) 0.0604(18) Uani 1 1 d . U . . .
C46 C 0.6167(2) 0.3068(3) 0.5181(3) 0.0673(19) Uani 1 1 d . U . . .
C47 C 0.6477(3) 0.1337(4) 0.5492(3) 0.089(3) Uani 1 1 d . U . . .
C48 C 0.6280(3) 0.0921(4) 0.5257(4) 0.115(4) Uani 1 1 d . U . . .
H48A H 0.607840 0.096347 0.528446 0.173 Uiso 1 1 calc R U . . .
H48B H 0.634647 0.053177 0.531523 0.173 Uiso 1 1 calc R U . . .
H48C H 0.628981 0.099947 0.502057 0.173 Uiso 1 1 calc R U . . .
C49 C 0.6439(3) 0.1200(5) 0.5850(4) 0.122(4) Uani 1 1 d . U . . .
H49A H 0.655020 0.147303 0.601087 0.183 Uiso 1 1 calc R U . . .
H49B H 0.651187 0.081585 0.591203 0.183 Uiso 1 1 calc R U . . .
H49C H 0.623201 0.122201 0.585809 0.183 Uiso 1 1 calc R U . . .
C50 C 0.6800(3) 0.1254(4) 0.5466(4) 0.114(4) Uani 1 1 d . U . . .
H50A H 0.682485 0.137304 0.524035 0.171 Uiso 1 1 calc R U . . .
H50B H 0.685307 0.085236 0.550022 0.171 Uiso 1 1 calc R U . . .
H50C H 0.692724 0.148232 0.564008 0.171 Uiso 1 1 calc R U . . .
C51 C 0.67608(19) 0.3440(3) 0.4811(2) 0.0574(18) Uani 1 1 d . U . . .
C52 C 0.69496(19) 0.3024(3) 0.4727(2) 0.0559(18) Uani 1 1 d . U . . .
H52 H 0.705807 0.279279 0.490243 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6983(2) 0.2942(3) 0.4388(2) 0.0637(19) Uani 1 1 d . U . . .
C54 C 0.6833(2) 0.3317(3) 0.4152(2) 0.063(2) Uani 1 1 d . U . . .
H54 H 0.686300 0.329675 0.392634 0.075 Uiso 1 1 calc R U . . .
C55 C 0.6641(2) 0.3724(3) 0.4225(2) 0.0636(19) Uani 1 1 d . U . . .
C56 C 0.6588(2) 0.3809(3) 0.4567(2) 0.0624(19) Uani 1 1 d . U . . .
C57 C 0.7186(2) 0.2492(4) 0.4301(2) 0.071(2) Uani 1 1 d . U . . .
C58 C 0.7246(3) 0.2023(4) 0.4575(3) 0.086(3) Uani 1 1 d . U . . .
H58A H 0.734466 0.218864 0.479244 0.130 Uiso 1 1 calc R U . . .
H58B H 0.737117 0.173039 0.450732 0.130 Uiso 1 1 calc R U . . .
H58C H 0.706086 0.185221 0.459977 0.130 Uiso 1 1 calc R U . . .
C59 C 0.7473(2) 0.2768(4) 0.4292(3) 0.085(3) Uani 1 1 d . U . . .
H59A H 0.744268 0.306964 0.412122 0.127 Uiso 1 1 calc R U . . .
H59B H 0.760742 0.248386 0.423425 0.127 Uiso 1 1 calc R U . . .
H59C H 0.755651 0.292945 0.451589 0.127 Uiso 1 1 calc R U . . .
C60 C 0.7055(3) 0.2251(5) 0.3960(3) 0.104(4) Uani 1 1 d . U . . .
H60A H 0.687603 0.204335 0.397270 0.156 Uiso 1 1 calc R U . . .
H60B H 0.719463 0.199193 0.389001 0.156 Uiso 1 1 calc R U . . .
H60C H 0.700772 0.255936 0.379467 0.156 Uiso 1 1 calc R U . . .
C61 C 0.6127(2) 0.3758(4) 0.3740(3) 0.082(2) Uani 1 1 d . U . . .
C62 C 0.6148(3) 0.3349(5) 0.3492(3) 0.105(3) Uani 1 1 d . U . . .
H62 H 0.632185 0.331357 0.340775 0.126 Uiso 1 1 calc R U . . .
C63 C 0.5903(4) 0.2986(6) 0.3370(4) 0.122(3) Uani 1 1 d . U . . .
C64 C 0.5657(3) 0.3088(5) 0.3492(3) 0.109(3) Uani 1 1 d . U . . .
H64 H 0.549005 0.286218 0.340302 0.131 Uiso 1 1 calc R U . . .
C65 C 0.5627(3) 0.3492(4) 0.3735(3) 0.088(2) Uani 1 1 d . U . . .
C66 C 0.5873(2) 0.3847(4) 0.3868(3) 0.080(2) Uani 1 1 d . U . . .
C67 C 0.5891(4) 0.2484(6) 0.3125(5) 0.151(4) Uani 1 1 d D U . . .
C68 C 0.6200(4) 0.2386(7) 0.3099(5) 0.170(6) Uani 1 1 d . U . . .
H68A H 0.632621 0.239604 0.332628 0.255 Uiso 1 1 calc R U . . .
H68B H 0.621636 0.201376 0.299555 0.255 Uiso 1 1 calc R U . . .
H68C H 0.626049 0.268192 0.295751 0.255 Uiso 1 1 calc R U . . .
C69 C 0.5662(5) 0.2496(8) 0.2859(5) 0.200(7) Uani 1 1 d . U . . .
H69A H 0.548223 0.256791 0.293985 0.300 Uiso 1 1 calc R U . . .
H69B H 0.569079 0.279913 0.270228 0.300 Uiso 1 1 calc R U . . .
H69C H 0.564665 0.213097 0.274032 0.300 Uiso 1 1 calc R U . . .
C70 C 0.5805(4) 0.1894(7) 0.3289(5) 0.181(6) Uani 1 1 d D U . . .
H70A H 0.595164 0.180752 0.349474 0.271 Uiso 1 1 calc R U . . .
H70B H 0.561279 0.193353 0.334672 0.271 Uiso 1 1 calc R U . . .
H70C H 0.579862 0.158617 0.312412 0.271 Uiso 1 1 calc R U . . .
C71 C 0.5324(3) 0.2994(4) 0.4186(4) 0.097(3) Uani 1 1 d . U . . .
C72 C 0.5160(3) 0.2495(5) 0.4090(4) 0.119(3) Uani 1 1 d . U . . .
H72 H 0.505308 0.244958 0.386336 0.142 Uiso 1 1 calc R U . . .
C73 C 0.5158(3) 0.2063(5) 0.4334(5) 0.129(3) Uani 1 1 d . U . . .
C74 C 0.5288(3) 0.2176(4) 0.4666(4) 0.109(3) Uani 1 1 d . U . . .
H74 H 0.526792 0.191268 0.483855 0.130 Uiso 1 1 calc R U . . .
C75 C 0.5446(2) 0.2665(4) 0.4754(3) 0.090(2) Uani 1 1 d . U . . .
C76 C 0.5470(2) 0.3103(4) 0.4509(3) 0.087(2) Uani 1 1 d . U . . .
C77 C 0.5016(3) 0.1460(6) 0.4193(4) 0.161(4) Uani 1 1 d D U . . .
C78 C 0.4765(4) 0.1496(7) 0.3901(5) 0.226(8) Uani 1 1 d D U . . .
H78A H 0.461475 0.174240 0.395938 0.339 Uiso 1 1 calc R U . . .
H78B H 0.483066 0.165227 0.370433 0.339 Uiso 1 1 calc R U . . .
H78C H 0.468420 0.111564 0.384586 0.339 Uiso 1 1 calc R U . . .
C79 C 0.5245(4) 0.1085(7) 0.4105(5) 0.215(7) Uani 1 1 d D U . . .
H79A H 0.541163 0.106135 0.429872 0.322 Uiso 1 1 calc R U . . .
H79B H 0.516450 0.070456 0.404979 0.322 Uiso 1 1 calc R U . . .
H79C H 0.531096 0.124119 0.390825 0.322 Uiso 1 1 calc R U . . .
C80 C 0.4919(4) 0.1211(6) 0.4494(4) 0.204(7) Uani 1 1 d D U . . .
H80A H 0.508567 0.118890 0.468730 0.306 Uiso 1 1 calc R U . . .
H80B H 0.476706 0.145284 0.455479 0.306 Uiso 1 1 calc R U . . .
H80C H 0.483988 0.083033 0.443758 0.306 Uiso 1 1 calc R U . . .
C81 C 0.6319(2) 0.8112(3) 0.3128(2) 0.0613(18) Uani 1 1 d . U . . .
C82 C 0.56968(19) 0.7252(3) 0.3317(2) 0.0642(19) Uani 1 1 d . U . . .
C83 C 0.5976(2) 0.7434(3) 0.3320(2) 0.063(2) Uani 1 1 d . U . . .
H83 H 0.613988 0.724358 0.345358 0.076 Uiso 1 1 calc R U . . .
C84 C 0.6017(2) 0.7907(3) 0.3120(2) 0.0620(19) Uani 1 1 d . U . . .
C85 C 0.5776(2) 0.8194(4) 0.2939(2) 0.072(2) Uani 1 1 d . U . . .
H85 H 0.580845 0.852357 0.281703 0.086 Uiso 1 1 calc R U . . .
C86 C 0.5488(2) 0.8025(4) 0.2927(3) 0.075(2) Uani 1 1 d . U . . .
H86 H 0.532670 0.821987 0.279209 0.090 Uiso 1 1 calc R U . . .
C87 C 0.5450(2) 0.7546(4) 0.3125(3) 0.073(2) Uani 1 1 d . U . . .
C88 C 0.5272(2) 0.6846(4) 0.3390(3) 0.071(2) Uani 1 1 d . U . . .
C89 C 0.5087(2) 0.6472(4) 0.3511(3) 0.073(2) Uani 1 1 d . U . . .
H89 H 0.488021 0.650546 0.344525 0.088 Uiso 1 1 calc R U . . .
C90 C 0.5218(2) 0.6047(4) 0.3731(3) 0.076(2) Uani 1 1 d . U . . .
H90 H 0.509559 0.579151 0.381903 0.091 Uiso 1 1 calc R U . . .
C91 C 0.5514(2) 0.5978(4) 0.3828(3) 0.070(2) Uani 1 1 d . U . . .
C92 C 0.5700(2) 0.6357(3) 0.3711(2) 0.067(2) Uani 1 1 d . U . . .
H92 H 0.590611 0.631905 0.377677 0.080 Uiso 1 1 calc R U . . .
C93 C 0.5571(2) 0.6801(3) 0.3491(2) 0.0655(19) Uani 1 1 d . U . . .
C94 C 0.5646(2) 0.5491(3) 0.4049(2) 0.0650(19) Uani 1 1 d . U . . .
C95 C 0.4902(2) 0.7540(4) 0.3039(3) 0.090(3) Uani 1 1 d . U . . .
H95 H 0.478092 0.742990 0.282896 0.108 Uiso 1 1 calc R U . . .
C96 C 0.4999(3) 0.8127(5) 0.3569(4) 0.123(3) Uani 1 1 d . U . . .
H96 H 0.518629 0.795651 0.363462 0.147 Uiso 1 1 calc R U . . .
C97 C 0.4921(3) 0.8534(5) 0.3783(5) 0.135(3) Uani 1 1 d . U . . .
H97 H 0.505513 0.864707 0.398311 0.161 Uiso 1 1 calc R U . . .
C98 C 0.4650(4) 0.8768(5) 0.3700(5) 0.137(3) Uani 1 1 d . U . . .
C99 C 0.4460(4) 0.8607(5) 0.3389(5) 0.130(3) Uani 1 1 d . U . . .
H99 H 0.427146 0.877460 0.332860 0.156 Uiso 1 1 calc R U . . .
C100 C 0.4548(3) 0.8189(5) 0.3160(4) 0.114(3) Uani 1 1 d . U . . .
H100 H 0.442142 0.809122 0.295118 0.137 Uiso 1 1 calc R U . . .
C101 C 0.4814(3) 0.7948(5) 0.3256(4) 0.097(3) Uani 1 1 d . U . . .
C102 C 0.4561(4) 0.9213(6) 0.3953(5) 0.171(4) Uani 1 1 d D U . . .
C103 C 0.4757(4) 0.9160(9) 0.4323(5) 0.245(8) Uani 1 1 d D U . . .
H10D H 0.496259 0.921120 0.431396 0.367 Uiso 1 1 calc R U . . .
H10E H 0.469939 0.945186 0.446972 0.367 Uiso 1 1 calc R U . . .
H10F H 0.472978 0.878382 0.441584 0.367 Uiso 1 1 calc R U . . .
C104 C 0.4604(4) 0.9797(5) 0.3823(5) 0.183(6) Uani 1 1 d D U . . .
H10G H 0.480747 0.983921 0.379917 0.275 Uiso 1 1 calc R U . . .
H10H H 0.447312 0.985153 0.360087 0.275 Uiso 1 1 calc R U . . .
H10I H 0.456132 1.008089 0.398290 0.275 Uiso 1 1 calc R U . . .
C105 C 0.4252(3) 0.9128(7) 0.3993(5) 0.212(7) Uani 1 1 d D U . . .
H10J H 0.422993 0.874496 0.407855 0.318 Uiso 1 1 calc R U . . .
H10K H 0.420599 0.940745 0.415483 0.318 Uiso 1 1 calc R U . . .
H10L H 0.411778 0.917809 0.377280 0.318 Uiso 1 1 calc R U . . .
C106 C 0.7176(2) 0.8094(4) 0.4012(2) 0.0638(19) Uani 1 1 d . U . . .
C107 C 0.7026(2) 0.7326(3) 0.4780(2) 0.0651(19) Uani 1 1 d . U . . .
C108 C 0.7030(2) 0.7453(3) 0.4443(2) 0.063(2) Uani 1 1 d . U . . .
H108 H 0.693492 0.721285 0.426380 0.076 Uiso 1 1 calc R U . . .
C109 C 0.7177(2) 0.7944(3) 0.4373(2) 0.066(2) Uani 1 1 d . U . . .
C110 C 0.7295(2) 0.8329(4) 0.4641(2) 0.075(2) Uani 1 1 d . U . . .
H110 H 0.737829 0.867709 0.458822 0.090 Uiso 1 1 calc R U . . .
C111 C 0.7290(2) 0.8204(4) 0.4969(2) 0.076(2) Uani 1 1 d . U . . .
H111 H 0.737992 0.845143 0.514730 0.091 Uiso 1 1 calc R U . . .
C112 C 0.7150(2) 0.7698(4) 0.5043(2) 0.073(2) Uani 1 1 d . U . . .
C113 C 0.6976(2) 0.6959(4) 0.5298(2) 0.068(2) Uani 1 1 d . U . . .
C114 C 0.6899(2) 0.6579(3) 0.5507(2) 0.063(2) Uani 1 1 d . U . . .
H114 H 0.694228 0.665410 0.574427 0.076 Uiso 1 1 calc R U . . .
C115 C 0.6761(2) 0.6095(3) 0.5395(2) 0.066(2) Uani 1 1 d . U . . .
H115 H 0.671805 0.582647 0.555344 0.080 Uiso 1 1 calc R U . . .
C116 C 0.6679(2) 0.5979(3) 0.5044(2) 0.0581(18) Uani 1 1 d . U . . .
C117 C 0.6751(2) 0.6359(3) 0.4814(2) 0.061(2) Uani 1 1 d . U . . .
H117 H 0.669354 0.629602 0.457617 0.074 Uiso 1 1 calc R U . . .
C118 C 0.6913(2) 0.6842(4) 0.4942(2) 0.0647(19) Uani 1 1 d . U . . .
C119 C 0.65207(19) 0.5455(3) 0.4913(2) 0.0538(17) Uani 1 1 d . U . . .
C120 C 0.7192(2) 0.7759(4) 0.5681(2) 0.071(2) Uani 1 1 d . U . . .
H12A H 0.735649 0.802498 0.568497 0.085 Uiso 1 1 calc R U . . .
H12B H 0.725438 0.747338 0.586169 0.085 Uiso 1 1 calc R U . . .
C121 C 0.6784(3) 0.7877(4) 0.5978(3) 0.098(3) Uani 1 1 d . U . . .
H121 H 0.684056 0.752460 0.608579 0.118 Uiso 1 1 calc R U . . .
C122 C 0.6549(3) 0.8183(5) 0.6060(4) 0.116(3) Uani 1 1 d . U . . .
H122 H 0.645890 0.804576 0.623417 0.139 Uiso 1 1 calc R U . . .
C123 C 0.6444(3) 0.8694(6) 0.5885(4) 0.130(3) Uani 1 1 d . U . . .
C124 C 0.6606(3) 0.8892(5) 0.5645(4) 0.122(3) Uani 1 1 d . U . . .
H124 H 0.654280 0.922395 0.551665 0.146 Uiso 1 1 calc R U . . .
C125 C 0.6859(3) 0.8602(4) 0.5595(3) 0.099(3) Uani 1 1 d . U . . .
H125 H 0.697908 0.876547 0.545814 0.118 Uiso 1 1 calc R U . . .
C126 C 0.6928(3) 0.8083(4) 0.5747(3) 0.082(2) Uani 1 1 d . U . . .
C127 C 0.6174(4) 0.9019(7) 0.5999(5) 0.151(4) Uani 1 1 d . U . . .
C128 C 0.6054(4) 0.8746(7) 0.6259(5) 0.164(6) Uani 1 1 d . U . . .
H12C H 0.601322 0.834700 0.619823 0.247 Uiso 1 1 calc R U . . .
H12D H 0.587205 0.893637 0.627813 0.247 Uiso 1 1 calc R U . . .
H12E H 0.619427 0.876873 0.647647 0.247 Uiso 1 1 calc R U . . .
C129 C 0.6316(4) 0.9645(7) 0.6168(5) 0.190(6) Uani 1 1 d . U . . .
H12F H 0.648954 0.957216 0.634603 0.285 Uiso 1 1 calc R U . . .
H12G H 0.616960 0.984606 0.626493 0.285 Uiso 1 1 calc R U . . .
H12H H 0.636993 0.987819 0.598899 0.285 Uiso 1 1 calc R U . . .
C130 C 0.6001(4) 0.9136(9) 0.5649(5) 0.195(7) Uani 1 1 d . U . . .
H13A H 0.607026 0.948950 0.556406 0.292 Uiso 1 1 calc R U . . .
H13B H 0.579418 0.917373 0.565529 0.292 Uiso 1 1 calc R U . . .
H13C H 0.602643 0.882277 0.549779 0.292 Uiso 1 1 calc R U . . .
C131 C 0.6693(3) 1.0008(4) 0.3184(3) 0.085(2) Uani 1 1 d . U . . .
H131 H 0.688032 0.987626 0.329391 0.102 Uiso 1 1 calc R U . . .
C132 C 0.6322(4) 1.0771(5) 0.3121(4) 0.140(5) Uani 1 1 d . U . . .
H13D H 0.626659 1.065207 0.288331 0.210 Uiso 1 1 calc R U . . .
H13E H 0.633153 1.118626 0.313310 0.210 Uiso 1 1 calc R U . . .
H13F H 0.617521 1.063549 0.324432 0.210 Uiso 1 1 calc R U . . .
C133 C 0.6810(4) 1.0873(5) 0.3519(4) 0.136(5) Uani 1 1 d . U . . .
H13G H 0.681233 1.073335 0.374918 0.204 Uiso 1 1 calc R U . . .
H13H H 0.675499 1.127431 0.350405 0.204 Uiso 1 1 calc R U . . .
H13I H 0.700528 1.082929 0.346997 0.204 Uiso 1 1 calc R U . . .
C134 C 0.7550(2) 0.9664(3) 0.4061(2) 0.0584(19) Uani 1 1 d . U . . .
H134 H 0.757095 0.932666 0.419249 0.070 Uiso 1 1 calc R U . . .
C135 C 0.7649(3) 1.0650(4) 0.4031(3) 0.104(4) Uani 1 1 d . U . . .
H13J H 0.762683 1.055768 0.378970 0.156 Uiso 1 1 calc R U . . .
H13K H 0.783766 1.083873 0.411254 0.156 Uiso 1 1 calc R U . . .
H13L H 0.749085 1.090265 0.406166 0.156 Uiso 1 1 calc R U . . .
C136 C 0.7771(2) 1.0154(4) 0.4596(2) 0.079(3) Uani 1 1 d . U . . .
H13M H 0.765398 1.040210 0.471043 0.119 Uiso 1 1 calc R U . . .
H13N H 0.797134 1.029855 0.463297 0.119 Uiso 1 1 calc R U . . .
H13O H 0.777251 0.976947 0.468857 0.119 Uiso 1 1 calc R U . . .
C137 C 0.5332(3) 0.4496(5) 0.4990(4) 0.102(3) Uani 1 1 d . U . . .
H137 H 0.552642 0.460427 0.509003 0.122 Uiso 1 1 calc R U . . .
C138 C 0.4863(4) 0.4163(6) 0.5046(5) 0.155(5) Uani 1 1 d . U . . .
H13P H 0.478245 0.436943 0.483600 0.233 Uiso 1 1 calc R U . . .
H13Q H 0.473265 0.420668 0.520540 0.233 Uiso 1 1 calc R U . . .
H13R H 0.488053 0.375961 0.499441 0.233 Uiso 1 1 calc R U . . .
C139 C 0.5254(3) 0.4448(6) 0.5570(4) 0.149(5) Uani 1 1 d . U . . .
H13S H 0.521406 0.409637 0.568216 0.224 Uiso 1 1 calc R U . . .
H13T H 0.515064 0.476345 0.565220 0.224 Uiso 1 1 calc R U . . .
H13U H 0.546417 0.452374 0.562311 0.224 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 -3.00 -3.00 0.0510
0.00 1.00 3.00 0.1150
-1.00 -2.00 1.00 0.0610
-1.00 -2.00 2.00 0.0760
1.00 2.00 -2.00 0.1260
0.00 0.00 -1.00 0.1230
-1.00 -3.00 -2.00 0.0560
0.00 -1.00 -3.00 0.1000
-1.00 0.00 0.00 0.0160
1.00 0.00 0.00 0.0230
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 O9 91.0(2) . . ?
O7 Ni1 O6 86.9(2) . . ?
O7 Ni1 O9 86.9(2) . . ?
O7 Ni1 O13 164.7(2) . . ?
O13 Ni1 O6 81.4(2) . . ?
O13 Ni1 O9 83.5(2) . . ?
O31 Ni1 O6 90.7(2) . . ?
O31 Ni1 O7 90.7(2) . . ?
O31 Ni1 O9 177.0(2) . . ?
O31 Ni1 O13 99.2(2) . . ?
O31 Ni1 O35 88.1(2) . . ?
O35 Ni1 O6 177.4(2) . . ?
O35 Ni1 O7 95.4(2) . . ?
O35 Ni1 O9 90.2(2) . . ?
O35 Ni1 O13 96.5(2) . . ?
O3 Ni2 O4 85.0(2) . . ?
O6 Ni2 O3 87.8(2) . . ?
O6 Ni2 O4 87.5(2) . . ?
O13 Ni2 O3 88.2(2) . . ?
O13 Ni2 O4 168.8(2) . . ?
O13 Ni2 O6 83.4(2) . . ?
O14 Ni2 O3 90.5(2) . . ?
O14 Ni2 O4 93.1(3) . . ?
O14 Ni2 O6 178.2(2) . . ?
O14 Ni2 O13 95.8(3) . . ?
O32 Ni2 O3 173.6(3) . . ?
O32 Ni2 O4 88.7(3) . . ?
O32 Ni2 O6 91.9(2) . . ?
O32 Ni2 O13 98.1(2) . . ?
O32 Ni2 O14 89.8(2) . . ?
O9 Ni3 O10 85.5(2) . . ?
O9 Ni3 O12 87.69(19) . . ?
O9 Ni3 O13 85.1(2) . . ?
O9 Ni3 O15 173.4(2) . . ?
O12 Ni3 O10 86.6(2) . . ?
O13 Ni3 O10 170.6(2) . . ?
O13 Ni3 O12 92.8(2) . . ?
O15 Ni3 O10 89.6(2) . . ?
O15 Ni3 O12 87.6(2) . . ?
O15 Ni3 O13 99.8(2) . . ?
O36 Ni3 O9 94.9(2) . . ?
O36 Ni3 O10 88.3(2) . . ?
O36 Ni3 O12 174.1(3) . . ?
O36 Ni3 O13 92.7(2) . . ?
O36 Ni3 O15 89.4(2) . . ?
O22 Ni4 O21 87.7(2) . . ?
O24 Ni4 O21 91.0(2) . . ?
O24 Ni4 O22 88.0(3) . . ?
O24 Ni4 O28 82.3(2) . . ?
O28 Ni4 O21 82.2(2) . . ?
O28 Ni4 O22 165.8(2) . . ?
O33 Ni4 O21 179.4(3) . . ?
O33 Ni4 O22 92.6(2) . . ?
O33 Ni4 O24 89.6(3) . . ?
O33 Ni4 O28 97.7(2) . . ?
O33 Ni4 O37 88.9(2) . . ?
O37 Ni4 O21 90.6(2) . . ?
O37 Ni4 O22 92.6(2) . . ?
O37 Ni4 O24 178.4(2) . . ?
O37 Ni4 O28 97.5(2) . . ?
O19 Ni5 O18 86.7(2) . . ?
O21 Ni5 O18 89.8(2) . . ?
O21 Ni5 O19 87.1(2) . . ?
O28 Ni5 O18 93.7(2) . . ?
O28 Ni5 O19 170.5(2) . . ?
O28 Ni5 O21 83.4(2) . . ?
O30 Ni5 O18 81.0(3) . . ?
O30 Ni5 O19 91.1(3) . . ?
O30 Ni5 O21 170.7(3) . . ?
O30 Ni5 O28 98.3(3) . . ?
O30 Ni5 O38 96.9(2) . . ?
O38 Ni5 O18 173.4(3) . . ?
O38 Ni5 O19 87.1(2) . . ?
O38 Ni5 O21 92.1(2) . . ?
O38 Ni5 O28 92.8(2) . . ?
O24 Ni6 O25 87.6(3) . . ?
O24 Ni6 O27 86.1(2) . . ?
O24 Ni6 O28 82.9(2) . . ?
O24 Ni6 O34 93.6(2) . . ?
O25 Ni6 O27 86.2(3) . . ?
O28 Ni6 O25 170.4(3) . . ?
O28 Ni6 O27 92.1(2) . . ?
O29 Ni6 O24 171.0(2) . . ?
O29 Ni6 O25 90.4(3) . . ?
O29 Ni6 O27 85.0(2) . . ?
O29 Ni6 O28 98.9(3) . . ?
O29 Ni6 O34 95.2(2) . . ?
O34 Ni6 O25 88.0(3) . . ?
O34 Ni6 O27 174.2(3) . . ?
O34 Ni6 O28 93.6(2) . . ?
O1 S1 O2 118.7(3) . . ?
O1 S1 C1 106.1(4) . . ?
O1 S1 C35 106.8(4) . . ?
O2 S1 C1 110.7(4) . . ?
O2 S1 C35 110.5(4) . . ?
C35 S1 C1 102.8(4) . . ?
O4 S2 C5 106.4(4) . . ?
O4 S2 C11 109.5(3) . . ?
O5 S2 O4 116.7(4) . . ?
O5 S2 C5 107.7(4) . . ?
O5 S2 C11 109.1(4) . . ?
C11 S2 C5 107.1(4) . . ?
O7 S3 C15 110.3(3) . . ?
O7 S3 C21 111.7(4) . . ?
O8 S3 O7 116.2(3) . . ?
O8 S3 C15 108.1(3) . . ?
O8 S3 C21 107.6(4) . . ?
C15 S3 C21 101.8(4) . . ?
O10 S4 C25 108.5(4) . . ?
O10 S4 C31 106.5(4) . . ?
O11 S4 O10 116.1(4) . . ?
O11 S4 C25 108.7(4) . . ?
O11 S4 C31 107.8(4) . . ?
C25 S4 C31 109.1(4) . . ?
O16 S5 O17 119.3(4) . . ?
O16 S5 C41 110.0(4) . . ?
O16 S5 C75 110.4(5) . . ?
O17 S5 C41 104.8(4) . . ?
O17 S5 C75 105.9(5) . . ?
C75 S5 C41 105.4(5) . . ?
O19 S6 C45 107.7(4) . . ?
O19 S6 C51 110.0(3) . . ?
O20 S6 O19 116.5(4) . . ?
O20 S6 C45 108.8(4) . . ?
O20 S6 C51 107.1(4) . . ?
C51 S6 C45 106.3(4) . . ?
O22 S7 C55 110.9(4) . . ?
O22 S7 C61 110.3(4) . . ?
O23 S7 O22 116.5(4) . . ?
O23 S7 C55 107.1(4) . . ?
O23 S7 C61 107.8(5) . . ?
C61 S7 C55 103.4(5) . . ?
O25 S8 C65 110.0(5) . . ?
O25 S8 C71 106.7(5) . . ?
O26 S8 O25 116.4(5) . . ?
O26 S8 C65 107.0(6) . . ?
O26 S8 C71 110.7(5) . . ?
C65 S8 C71 105.4(5) . . ?
C6 O3 Ni2 131.7(6) . . ?
S2 O4 Ni2 122.3(4) . . ?
Ni2 O6 Ni1 92.0(2) . . ?
C16 O6 Ni1 135.7(5) . . ?
C16 O6 Ni2 132.2(5) . . ?
S3 O7 Ni1 122.4(3) . . ?
Ni3 O9 Ni1 91.79(19) . . ?
C26 O9 Ni1 135.0(5) . . ?
C26 O9 Ni3 132.4(5) . . ?
S4 O10 Ni3 120.5(4) . . ?
C36 O12 Ni3 129.2(6) . . ?
Ni2 O13 Ni1 92.3(2) . . ?
Ni2 O13 Ni3 137.7(3) . . ?
Ni3 O13 Ni1 91.2(2) . . ?
C131 O14 Ni2 118.2(7) . . ?
C134 O15 Ni3 119.0(5) . . ?
C46 O18 Ni5 132.2(6) . . ?
S6 O19 Ni5 121.7(3) . . ?
Ni5 O21 Ni4 92.1(2) . . ?
C56 O21 Ni4 134.5(6) . . ?
C56 O21 Ni5 133.4(6) . . ?
S7 O22 Ni4 120.4(3) . . ?
Ni6 O24 Ni4 93.2(2) . . ?
C66 O24 Ni4 134.1(6) . . ?
C66 O24 Ni6 132.6(6) . . ?
S8 O25 Ni6 122.7(4) . . ?
C76 O27 Ni6 130.8(7) . . ?
Ni5 O28 Ni4 93.3(2) . . ?
Ni6 O28 Ni4 92.8(2) . . ?
Ni6 O28 Ni5 136.3(3) . . ?
C137 O29 Ni6 123.3(8) . . ?
C140 O30 Ni5 133.0(5) . . ?
O30 C140 H140 117.0 . . ?
O30 C140 N6 125.9 . . ?
N6 C140 H140 117.0 . . ?
C140 N6 C141 120.6 . . ?
C140 N6 C142 121.8 . . ?
C142 N6 C141 117.6 . . ?
N6 C141 H14A 109.5 . . ?
N6 C141 H14B 109.5 . . ?
N6 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
N6 C142 H14D 109.5 . . ?
N6 C142 H14E 109.5 . . ?
N6 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C81 O31 Ni1 127.7(5) . . ?
C81 O32 Ni2 128.1(6) . . ?
C94 O33 Ni4 128.0(5) . . ?
C94 O34 Ni6 125.8(6) . . ?
C106 O35 Ni1 125.5(5) . . ?
C106 O36 Ni3 126.6(6) . . ?
C119 O37 Ni4 126.8(5) . . ?
C119 O38 Ni5 129.8(6) . . ?
C87 N1 C88 107.1(8) . . ?
C87 N1 C95 124.7(7) . . ?
C88 N1 C95 127.3(7) . . ?
C112 N2 C113 109.6(7) . . ?
C112 N2 C120 126.6(7) . . ?
C113 N2 C120 123.5(7) . . ?
C131 N3 C132 123.5(12) . . ?
C131 N3 C133 115.6(12) . . ?
C132 N3 C133 120.9(10) . . ?
C134 N4 C135 120.3(8) . . ?
C134 N4 C136 121.4(7) . . ?
C135 N4 C136 117.8(7) . . ?
C137 N5 C138 117.1(14) . . ?
C137 N5 C139 120.4(13) . . ?
C138 N5 C139 122.3(11) . . ?
C2 C1 S1 119.3(7) . . ?
C2 C1 C6 119.7(9) . . ?
C6 C1 S1 121.0(6) . . ?
C1 C2 H2 117.4 . . ?
C1 C2 C3 125.2(9) . . ?
C3 C2 H2 117.4 . . ?
C2 C3 C4 115.3(9) . . ?
C2 C3 C7 119.0(9) . . ?
C4 C3 C7 125.6(9) . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.5(9) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 S2 118.6(7) . . ?
C6 C5 S2 120.4(6) . . ?
C6 C5 C4 120.9(8) . . ?
O3 C6 C1 120.9(8) . . ?
C5 C6 O3 123.0(7) . . ?
C5 C6 C1 115.9(7) . . ?
C8 C7 C3 110.2(10) . . ?
C8 C7 C9 111.7(10) . . ?
C9 C7 C3 104.0(9) . . ?
C10 C7 C3 108.8(9) . . ?
C10 C7 C8 113.4(11) . . ?
C10 C7 C9 108.3(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 114.2(6) . . ?
C16 C11 S2 124.1(6) . . ?
C16 C11 C12 121.6(7) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.3(8) . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C17 122.0(8) . . ?
C14 C13 C12 116.0(7) . . ?
C14 C13 C17 122.1(7) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(7) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 S3 114.8(6) . . ?
C14 C15 C16 122.3(7) . . ?
C16 C15 S3 122.7(6) . . ?
O6 C16 C11 124.4(7) . . ?
O6 C16 C15 120.4(7) . . ?
C11 C16 C15 115.0(7) . . ?
C13 C17 C18 112.8(7) . . ?
C13 C17 C19 108.1(7) . . ?
C13 C17 C20 109.6(8) . . ?
C18 C17 C19 110.0(8) . . ?
C18 C17 C20 107.4(7) . . ?
C19 C17 C20 109.0(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 S3 118.2(6) . . ?
C22 C21 C26 120.9(8) . . ?
C26 C21 S3 120.8(6) . . ?
C21 C22 H22 116.9 . . ?
C23 C22 C21 126.2(8) . . ?
C23 C22 H22 116.9 . . ?
C22 C23 C24 116.4(8) . . ?
C22 C23 C27 125.7(9) . . ?
C24 C23 C27 117.8(9) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(8) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 S4 113.0(7) . . ?
C26 C25 S4 124.6(6) . . ?
C26 C25 C24 122.2(7) . . ?
O9 C26 C21 122.6(7) . . ?
O9 C26 C25 123.7(7) . . ?
C25 C26 C21 113.7(7) . . ?
C23 C27 C28 105.8(10) . . ?
C23 C27 C29 104.6(9) . . ?
C28 C27 C29 106.2(11) . . ?
C30 C27 C23 118.3(11) . . ?
C30 C27 C28 111.2(11) . . ?
C30 C27 C29 109.9(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 S4 116.6(7) . . ?
C32 C31 C36 125.3(8) . . ?
C36 C31 S4 118.1(6) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.1(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C37 122.0(10) . . ?
C34 C33 C32 116.6(8) . . ?
C34 C33 C37 121.2(9) . . ?
C33 C34 H34 118.6 . . ?
C33 C34 C35 122.8(8) . . ?
C35 C34 H34 118.6 . . ?
C34 C35 S1 119.2(6) . . ?
C34 C35 C36 119.7(9) . . ?
C36 C35 S1 121.1(7) . . ?
O12 C36 C31 122.6(7) . . ?
O12 C36 C35 122.5(9) . . ?
C31 C36 C35 114.9(8) . . ?
C33 C37 C40 101.3(11) . . ?
C38 C37 C33 111.2(9) . . ?
C38 C37 C39 118.7(14) . . ?
C38 C37 C40 103.0(12) . . ?
C39 C37 C33 112.3(11) . . ?
C39 C37 C40 108.2(11) . . ?
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 . . ?
C42 C41 S5 118.8(7) . . ?
C42 C41 C46 120.9(9) . . ?
C46 C41 S5 120.2(7) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.3(9) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 C44 118.7(8) . . ?
C42 C43 C47 121.0(8) . . ?
C44 C43 C47 120.1(9) . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.7(9) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 S6 115.1(7) . . ?
C46 C45 S6 122.0(6) . . ?
C46 C45 C44 122.8(8) . . ?
O18 C46 C41 122.2(9) . . ?
O18 C46 C45 122.7(7) . . ?
C45 C46 C41 115.0(8) . . ?
C48 C47 C43 107.4(9) . . ?
C48 C47 C50 110.2(10) . . ?
C49 C47 C43 111.1(9) . . ?
C49 C47 C48 105.8(9) . . ?
C49 C47 C50 110.3(11) . . ?
C50 C47 C43 111.8(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 S6 114.1(6) . . ?
C52 C51 C56 123.4(8) . . ?
C56 C51 S6 122.3(6) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 121.9(8) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 C57 121.5(8) . . ?
C54 C53 C52 115.6(8) . . ?
C54 C53 C57 122.8(8) . . ?
C53 C54 H54 118.1 . . ?
C53 C54 C55 123.8(8) . . ?
C55 C54 H54 118.1 . . ?
C54 C55 S7 116.4(7) . . ?
C54 C55 C56 122.6(8) . . ?
C56 C55 S7 121.0(6) . . ?
O21 C56 C51 124.5(8) . . ?
O21 C56 C55 123.2(8) . . ?
C51 C56 C55 112.4(7) . . ?
C53 C57 C58 111.3(7) . . ?
C59 C57 C53 108.1(8) . . ?
C59 C57 C58 107.2(9) . . ?
C60 C57 C53 108.9(9) . . ?
C60 C57 C58 111.3(8) . . ?
C60 C57 C59 109.9(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 S7 112.4(9) . . ?
C62 C61 C66 123.7(11) . . ?
C66 C61 S7 123.9(8) . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 118.9(12) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 C67 127.1(15) . . ?
C64 C63 C62 116.4(12) . . ?
C64 C63 C67 116.4(15) . . ?
C63 C64 H64 116.9 . . ?
C63 C64 C65 126.1(13) . . ?
C65 C64 H64 116.9 . . ?
C64 C65 S8 116.6(9) . . ?
C64 C65 C66 118.1(11) . . ?
C66 C65 S8 125.3(8) . . ?
O24 C66 C61 121.5(10) . . ?
O24 C66 C65 121.7(10) . . ?
C61 C66 C65 116.7(9) . . ?
C63 C67 C70 112.2(14) . . ?
C68 C67 C63 105.0(15) . . ?
C68 C67 C70 102.8(14) . . ?
C69 C67 C63 114.4(15) . . ?
C69 C67 C68 124.6(18) . . ?
C69 C67 C70 96.8(17) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 S8 114.5(10) . . ?
C76 C71 S8 121.5(8) . . ?
C76 C71 C72 123.8(11) . . ?
C71 C72 H72 120.3 . . ?
C71 C72 C73 119.4(14) . . ?
C73 C72 H72 120.3 . . ?
C72 C73 C77 116.9(14) . . ?
C74 C73 C72 118.0(12) . . ?
C74 C73 C77 125.1(12) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(13) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 S5 116.3(9) . . ?
C74 C75 C76 122.6(13) . . ?
C76 C75 S5 121.0(8) . . ?
O27 C76 C71 121.2(10) . . ?
O27 C76 C75 124.0(11) . . ?
C71 C76 C75 114.8(10) . . ?
C78 C77 C73 115.2(13) . . ?
C78 C77 C79 109.5(12) . . ?
C78 C77 C80 109.8(11) . . ?
C79 C77 C73 110.0(13) . . ?
C79 C77 C80 108.5(10) . . ?
C80 C77 C73 103.5(12) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O31 C81 O32 124.1(8) . . ?
O31 C81 C84 119.9(7) . . ?
O32 C81 C84 115.9(8) . . ?
C83 C82 C87 120.8(8) . . ?
C83 C82 C93 134.6(9) . . ?
C87 C82 C93 104.5(8) . . ?
C82 C83 H83 120.5 . . ?
C82 C83 C84 119.0(8) . . ?
C84 C83 H83 120.5 . . ?
C83 C84 C81 119.0(8) . . ?
C85 C84 C81 121.2(8) . . ?
C85 C84 C83 119.7(8) . . ?
C84 C85 H85 118.2 . . ?
C84 C85 C86 123.6(8) . . ?
C86 C85 H85 118.2 . . ?
C85 C86 H86 121.9 . . ?
C85 C86 C87 116.2(9) . . ?
C87 C86 H86 121.9 . . ?
N1 C87 C82 110.8(8) . . ?
N1 C87 C86 128.5(9) . . ?
C86 C87 C82 120.6(9) . . ?
C89 C88 N1 128.1(9) . . ?
C93 C88 N1 110.6(8) . . ?
C93 C88 C89 121.3(8) . . ?
C88 C89 H89 121.5 . . ?
C90 C89 C88 116.9(9) . . ?
C90 C89 H89 121.5 . . ?
C89 C90 H90 118.3 . . ?
C91 C90 C89 123.5(9) . . ?
C91 C90 H90 118.3 . . ?
C90 C91 C92 119.6(9) . . ?
C90 C91 C94 121.7(8) . . ?
C92 C91 C94 118.7(9) . . ?
C91 C92 H92 121.0 . . ?
C91 C92 C93 118.0(9) . . ?
C93 C92 H92 121.0 . . ?
C88 C93 C82 107.0(8) . . ?
C88 C93 C92 120.7(8) . . ?
C92 C93 C82 132.3(9) . . ?
O33 C94 O34 125.7(8) . . ?
O33 C94 C91 117.9(8) . . ?
O34 C94 C91 116.5(8) . . ?
N1 C95 H95 122.5 . . ?
C101 C95 N1 115.0(11) . . ?
C101 C95 H95 122.5 . . ?
C97 C96 H96 118.0 . . ?
C97 C96 C101 124.0(14) . . ?
C101 C96 H96 118.0 . . ?
C96 C97 H97 120.6 . . ?
C98 C97 C96 118.9(17) . . ?
C98 C97 H97 120.6 . . ?
C97 C98 C99 119.0(15) . . ?
C97 C98 C102 118.2(18) . . ?
C99 C98 C102 122.9(15) . . ?
C98 C99 H99 119.2 . . ?
C98 C99 C100 121.6(14) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 121.0 . . ?
C101 C100 C99 118.0(15) . . ?
C101 C100 H100 121.0 . . ?
C95 C101 C96 122.7(11) . . ?
C100 C101 C95 118.9(14) . . ?
C100 C101 C96 118.4(13) . . ?
C98 C102 C103 112.1(15) . . ?
C104 C102 C98 108.0(13) . . ?
C104 C102 C103 107.9(12) . . ?
C105 C102 C98 111.9(13) . . ?
C105 C102 C103 105.6(13) . . ?
C105 C102 C104 111.3(12) . . ?
C102 C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
C102 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C102 C104 H10G 109.5 . . ?
C102 C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C102 C105 H10J 109.5 . . ?
C102 C105 H10K 109.5 . . ?
C102 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
O35 C106 O36 126.6(8) . . ?
O35 C106 C109 118.5(7) . . ?
O36 C106 C109 114.7(8) . . ?
C108 C107 C112 120.8(7) . . ?
C108 C107 C118 132.9(8) . . ?
C112 C107 C118 106.3(7) . . ?
C107 C108 H108 120.7 . . ?
C107 C108 C109 118.6(8) . . ?
C109 C108 H108 120.7 . . ?
C108 C109 C106 119.2(8) . . ?
C108 C109 C110 120.2(8) . . ?
C110 C109 C106 120.2(7) . . ?
C109 C110 H110 119.6 . . ?
C111 C110 C109 120.7(8) . . ?
C111 C110 H110 119.6 . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.2(9) . . ?
C112 C111 H111 120.4 . . ?
N2 C112 C107 109.7(7) . . ?
N2 C112 C111 130.2(9) . . ?
C107 C112 C111 120.1(8) . . ?
N2 C113 C118 108.2(7) . . ?
C114 C113 N2 133.1(9) . . ?
C114 C113 C118 118.7(8) . . ?
C113 C114 H114 118.8 . . ?
C113 C114 C115 122.3(9) . . ?
C115 C114 H114 118.8 . . ?
C114 C115 H115 119.6 . . ?
C114 C115 C116 120.8(8) . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C119 121.8(7) . . ?
C117 C116 C115 119.5(8) . . ?
C117 C116 C119 118.7(8) . . ?
C116 C117 H117 121.0 . . ?
C116 C117 C118 118.0(8) . . ?
C118 C117 H117 121.0 . . ?
C113 C118 C107 106.2(7) . . ?
C117 C118 C107 133.2(8) . . ?
C117 C118 C113 120.4(7) . . ?
O37 C119 C116 118.6(6) . . ?
O38 C119 O37 124.6(8) . . ?
O38 C119 C116 116.8(8) . . ?
N2 C120 H12A 109.6 . . ?
N2 C120 H12B 109.6 . . ?
N2 C120 C126 110.3(9) . . ?
H12A C120 H12B 108.1 . . ?
C126 C120 H12A 109.6 . . ?
C126 C120 H12B 109.6 . . ?
C122 C121 H121 119.8 . . ?
C126 C121 H121 119.8 . . ?
C126 C121 C122 120.4(10) . . ?
C121 C122 H122 119.3 . . ?
C121 C122 C123 121.5(12) . . ?
C123 C122 H122 119.3 . . ?
C122 C123 C127 117.9(13) . . ?
C124 C123 C122 115.5(13) . . ?
C124 C123 C127 126.4(13) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 C123 121.2(12) . . ?
C125 C124 H124 119.4 . . ?
C124 C125 H125 120.3 . . ?
C126 C125 C124 119.5(11) . . ?
C126 C125 H125 120.3 . . ?
C121 C126 C120 118.9(9) . . ?
C121 C126 C125 121.3(11) . . ?
C125 C126 C120 119.5(9) . . ?
C123 C127 C129 105.2(14) . . ?
C128 C127 C123 116.2(14) . . ?
C128 C127 C129 106.1(16) . . ?
C128 C127 C130 123.4(18) . . ?
C130 C127 C123 96.9(15) . . ?
C130 C127 C129 107.6(15) . . ?
C127 C128 H12C 109.5 . . ?
C127 C128 H12D 109.5 . . ?
C127 C128 H12E 109.5 . . ?
H12C C128 H12D 109.5 . . ?
H12C C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12F C129 H12G 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O14 C131 N3 121.0(12) . . ?
O14 C131 H131 119.5 . . ?
N3 C131 H131 119.5 . . ?
N3 C132 H13D 109.5 . . ?
N3 C132 H13E 109.5 . . ?
N3 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
N3 C133 H13G 109.5 . . ?
N3 C133 H13H 109.5 . . ?
N3 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
O15 C134 N4 125.0(8) . . ?
O15 C134 H134 117.5 . . ?
N4 C134 H134 117.5 . . ?
N4 C135 H13J 109.5 . . ?
N4 C135 H13K 109.5 . . ?
N4 C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
N4 C136 H13M 109.5 . . ?
N4 C136 H13N 109.5 . . ?
N4 C136 H13O 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
O29 C137 N5 125.2(14) . . ?
O29 C137 H137 117.4 . . ?
N5 C137 H137 117.4 . . ?
N5 C138 H13P 109.5 . . ?
N5 C138 H13Q 109.5 . . ?
N5 C138 H13R 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
N5 C139 H13S 109.5 . . ?
N5 C139 H13T 109.5 . . ?
N5 C139 H13U 109.5 . . ?
H13S C139 H13T 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 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 2.067(5) . ?
Ni1 O7 2.041(5) . ?
Ni1 O9 2.073(5) . ?
Ni1 O13 2.060(5) . ?
Ni1 O31 2.002(5) . ?
Ni1 O35 2.020(6) . ?
Ni2 O3 2.077(5) . ?
Ni2 O4 2.100(6) . ?
Ni2 O6 2.023(5) . ?
Ni2 O13 2.022(6) . ?
Ni2 O14 2.022(5) . ?
Ni2 O32 1.976(6) . ?
Ni3 O9 2.018(5) . ?
Ni3 O10 2.096(6) . ?
Ni3 O12 2.067(5) . ?
Ni3 O13 2.052(7) . ?
Ni3 O15 2.043(5) . ?
Ni3 O36 1.980(5) . ?
Ni4 O21 2.075(6) . ?
Ni4 O22 2.073(6) . ?
Ni4 O24 2.036(6) . ?
Ni4 O28 2.040(5) . ?
Ni4 O33 1.998(6) . ?
Ni4 O37 2.004(6) . ?
Ni5 O18 2.063(5) . ?
Ni5 O19 2.060(6) . ?
Ni5 O21 2.037(5) . ?
Ni5 O28 2.031(6) . ?
Ni5 O30 1.975(7) . ?
Ni5 O38 2.021(6) . ?
Ni6 O24 2.020(6) . ?
Ni6 O25 2.036(7) . ?
Ni6 O27 2.132(6) . ?
Ni6 O28 2.031(6) . ?
Ni6 O29 2.007(7) . ?
Ni6 O34 2.023(6) . ?
S1 O1 1.450(5) . ?
S1 O2 1.457(5) . ?
S1 C1 1.782(9) . ?
S1 C35 1.734(10) . ?
S2 O4 1.462(6) . ?
S2 O5 1.438(6) . ?
S2 C5 1.792(9) . ?
S2 C11 1.747(8) . ?
S3 O7 1.446(5) . ?
S3 O8 1.441(5) . ?
S3 C15 1.769(8) . ?
S3 C21 1.772(9) . ?
S4 O10 1.469(6) . ?
S4 O11 1.403(7) . ?
S4 C25 1.739(8) . ?
S4 C31 1.789(8) . ?
S5 O16 1.436(7) . ?
S5 O17 1.442(6) . ?
S5 C41 1.764(10) . ?
S5 C75 1.748(13) . ?
S6 O19 1.465(5) . ?
S6 O20 1.426(6) . ?
S6 C45 1.753(8) . ?
S6 C51 1.746(8) . ?
S7 O22 1.452(6) . ?
S7 O23 1.435(6) . ?
S7 C55 1.763(9) . ?
S7 C61 1.755(12) . ?
S8 O25 1.472(7) . ?
S8 O26 1.462(8) . ?
S8 C65 1.705(12) . ?
S8 C71 1.804(12) . ?
O3 C6 1.356(9) . ?
O6 C16 1.334(9) . ?
O9 C26 1.296(9) . ?
O12 C36 1.319(10) . ?
O14 C131 1.207(12) . ?
O15 C134 1.223(10) . ?
O18 C46 1.347(10) . ?
O21 C56 1.276(9) . ?
O24 C66 1.339(11) . ?
O27 C76 1.334(11) . ?
O29 C137 1.214(14) . ?
O30 C140 1.2167 . ?
C140 H140 0.9500 . ?
C140 N6 1.3617 . ?
N6 C141 1.4546 . ?
N6 C142 1.4507 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
O31 C81 1.243(10) . ?
O32 C81 1.300(9) . ?
O33 C94 1.238(10) . ?
O34 C94 1.273(10) . ?
O35 C106 1.229(10) . ?
O36 C106 1.284(10) . ?
O37 C119 1.248(10) . ?
O38 C119 1.238(8) . ?
N1 C87 1.362(11) . ?
N1 C88 1.400(11) . ?
N1 C95 1.477(12) . ?
N2 C112 1.377(10) . ?
N2 C113 1.387(11) . ?
N2 C120 1.462(11) . ?
N3 C131 1.405(12) . ?
N3 C132 1.406(17) . ?
N3 C133 1.482(16) . ?
N4 C134 1.318(10) . ?
N4 C135 1.423(11) . ?
N4 C136 1.512(12) . ?
N5 C137 1.339(13) . ?
N5 C138 1.460(19) . ?
N5 C139 1.479(19) . ?
C1 C2 1.346(11) . ?
C1 C6 1.434(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(13) . ?
C3 C4 1.358(13) . ?
C3 C7 1.615(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(12) . ?
C5 C6 1.355(12) . ?
C7 C8 1.555(19) . ?
C7 C9 1.566(16) . ?
C7 C10 1.517(16) . ?
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 1.417(11) . ?
C11 C16 1.409(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(11) . ?
C13 C14 1.395(11) . ?
C13 C17 1.514(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(10) . ?
C15 C16 1.432(10) . ?
C17 C18 1.539(13) . ?
C17 C19 1.568(12) . ?
C17 C20 1.571(13) . ?
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 1.371(11) . ?
C21 C26 1.460(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.326(12) . ?
C23 C24 1.416(12) . ?
C23 C27 1.539(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.439(11) . ?
C25 C26 1.413(11) . ?
C27 C28 1.564(17) . ?
C27 C29 1.596(17) . ?
C27 C30 1.360(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.355(12) . ?
C31 C36 1.394(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(12) . ?
C33 C34 1.393(14) . ?
C33 C37 1.534(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(12) . ?
C35 C36 1.419(11) . ?
C37 C38 1.496(18) . ?
C37 C39 1.508(18) . ?
C37 C40 1.69(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.392(12) . ?
C41 C46 1.425(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.340(13) . ?
C43 C44 1.380(12) . ?
C43 C47 1.581(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.409(11) . ?
C45 C46 1.380(12) . ?
C47 C48 1.531(15) . ?
C47 C49 1.525(16) . ?
C47 C50 1.551(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.408(11) . ?
C51 C56 1.431(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.419(12) . ?
C53 C54 1.379(12) . ?
C53 C57 1.515(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(11) . ?
C55 C56 1.464(12) . ?
C57 C58 1.547(13) . ?
C57 C59 1.501(14) . ?
C57 C60 1.490(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.407(14) . ?
C61 C66 1.409(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.430(18) . ?
C63 C64 1.371(18) . ?
C63 C67 1.533(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(15) . ?
C65 C66 1.434(15) . ?
C67 C68 1.49(2) . ?
C67 C69 1.34(2) . ?
C67 C70 1.627(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.411(15) . ?
C71 C76 1.360(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.417(18) . ?
C73 C74 1.375(19) . ?
C73 C77 1.619(19) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(15) . ?
C75 C76 1.449(14) . ?
C77 C78 1.479(15) . ?
C77 C79 1.492(15) . ?
C77 C80 1.502(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.489(12) . ?
C82 C83 1.376(12) . ?
C82 C87 1.428(13) . ?
C82 C93 1.461(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.411(11) . ?
C84 C85 1.381(13) . ?
C85 H85 0.9500 . ?
C85 C86 1.397(13) . ?
C86 H86 0.9500 . ?
C86 C87 1.416(12) . ?
C88 C89 1.394(12) . ?
C88 C93 1.376(13) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.368(13) . ?
C91 C92 1.396(12) . ?
C91 C94 1.504(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.422(12) . ?
C95 H95 0.9500 . ?
C95 C101 1.417(16) . ?
C96 H96 0.9500 . ?
C96 C97 1.386(18) . ?
C96 C101 1.437(18) . ?
C97 H97 0.9500 . ?
C97 C98 1.36(2) . ?
C98 C99 1.43(2) . ?
C98 C102 1.58(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.466(18) . ?
C100 H100 0.9500 . ?
C100 C101 1.348(16) . ?
C102 C103 1.581(16) . ?
C102 C104 1.504(14) . ?
C102 C105 1.503(14) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 C109 1.497(12) . ?
C107 C108 1.395(11) . ?
C107 C112 1.403(12) . ?
C107 C118 1.466(11) . ?
C108 H108 0.9500 . ?
C108 C109 1.404(11) . ?
C109 C110 1.428(12) . ?
C110 H110 0.9500 . ?
C110 C111 1.361(12) . ?
C111 H111 0.9500 . ?
C111 C112 1.426(12) . ?
C113 C114 1.330(11) . ?
C113 C118 1.428(12) . ?
C114 H114 0.9500 . ?
C114 C115 1.343(12) . ?
C115 H115 0.9500 . ?
C115 C116 1.411(12) . ?
C116 C117 1.381(10) . ?
C116 C119 1.479(12) . ?
C117 H117 0.9500 . ?
C117 C118 1.403(12) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C126 1.524(14) . ?
C121 H121 0.9500 . ?
C121 C122 1.410(15) . ?
C121 C126 1.350(13) . ?
C122 H122 0.9500 . ?
C122 C123 1.430(17) . ?
C123 C124 1.427(18) . ?
C123 C127 1.62(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.418(17) . ?
C125 H125 0.9500 . ?
C125 C126 1.376(14) . ?
C127 C128 1.44(2) . ?
C127 C129 1.70(2) . ?
C127 C130 1.50(2) . ?
C128 H12C 0.9800 . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H131 0.9500 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H134 0.9500 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H137 0.9500 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 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 -177.6(6) . . . . ?
Ni1 O6 C16 C15 -1.1(11) . . . . ?
Ni1 O9 C26 C21 -3.4(11) . . . . ?
Ni1 O9 C26 C25 176.1(5) . . . . ?
Ni1 O31 C81 O32 -3.7(12) . . . . ?
Ni1 O31 C81 C84 174.4(5) . . . . ?
Ni1 O35 C106 O36 -15.3(14) . . . . ?
Ni1 O35 C106 C109 170.4(6) . . . . ?
Ni2 O3 C6 C1 148.6(6) . . . . ?
Ni2 O3 C6 C5 -35.9(11) . . . . ?
Ni2 O6 C16 C11 2.9(12) . . . . ?
Ni2 O6 C16 C15 179.4(5) . . . . ?
Ni2 O14 C131 N3 -178.5(7) . . . . ?
Ni2 O32 C81 O31 6.7(12) . . . . ?
Ni2 O32 C81 C84 -171.5(5) . . . . ?
Ni3 O9 C26 C21 -170.7(5) . . . . ?
Ni3 O9 C26 C25 8.8(11) . . . . ?
Ni3 O12 C36 C31 45.0(10) . . . . ?
Ni3 O12 C36 C35 -133.2(7) . . . . ?
Ni3 O15 C134 N4 167.0(7) . . . . ?
Ni3 O36 C106 O35 5.6(14) . . . . ?
Ni3 O36 C106 C109 -179.8(6) . . . . ?
Ni4 O21 C56 C51 173.6(6) . . . . ?
Ni4 O21 C56 C55 -5.9(13) . . . . ?
Ni4 O24 C66 C61 4.8(14) . . . . ?
Ni4 O24 C66 C65 -178.3(7) . . . . ?
Ni4 O33 C94 O34 3.0(14) . . . . ?
Ni4 O33 C94 C91 -176.8(6) . . . . ?
Ni4 O37 C119 O38 9.9(12) . . . . ?
Ni4 O37 C119 C116 -168.7(5) . . . . ?
Ni5 O18 C46 C41 158.8(7) . . . . ?
Ni5 O18 C46 C45 -24.9(13) . . . . ?
Ni5 O21 C56 C51 -6.0(13) . . . . ?
Ni5 O21 C56 C55 174.5(6) . . . . ?
Ni5 O30 C140 N6 -81.1(7) . . . . ?
Ni5 O38 C119 O37 -2.4(12) . . . . ?
Ni5 O38 C119 C116 176.2(5) . . . . ?
Ni6 O24 C66 C61 -172.7(7) . . . . ?
Ni6 O24 C66 C65 4.2(14) . . . . ?
Ni6 O27 C76 C71 37.1(15) . . . . ?
Ni6 O27 C76 C75 -145.9(8) . . . . ?
Ni6 O29 C137 N5 -162.2(8) . . . . ?
Ni6 O34 C94 O33 -12.8(14) . . . . ?
Ni6 O34 C94 C91 167.0(6) . . . . ?
S1 C1 C2 C3 179.8(9) . . . . ?
S1 C1 C6 O3 -10.5(11) . . . . ?
S1 C1 C6 C5 173.7(7) . . . . ?
S1 C35 C36 O12 5.7(12) . . . . ?
S1 C35 C36 C31 -172.7(7) . . . . ?
S2 C5 C6 O3 10.2(12) . . . . ?
S2 C5 C6 C1 -174.1(6) . . . . ?
S2 C11 C12 C13 -177.0(7) . . . . ?
S2 C11 C16 O6 -6.2(12) . . . . ?
S2 C11 C16 C15 177.2(6) . . . . ?
S3 C15 C16 O6 -4.1(10) . . . . ?
S3 C15 C16 C11 172.7(6) . . . . ?
S3 C21 C22 C23 179.7(8) . . . . ?
S3 C21 C26 O9 3.4(10) . . . . ?
S3 C21 C26 C25 -176.1(6) . . . . ?
S4 C25 C26 O9 4.1(11) . . . . ?
S4 C25 C26 C21 -176.3(6) . . . . ?
S4 C31 C32 C33 -175.9(8) . . . . ?
S4 C31 C36 O12 -8.0(11) . . . . ?
S4 C31 C36 C35 170.3(6) . . . . ?
S5 C41 C42 C43 -178.8(9) . . . . ?
S5 C41 C46 O18 -11.4(14) . . . . ?
S5 C41 C46 C45 172.1(7) . . . . ?
S5 C75 C76 O27 7.7(15) . . . . ?
S5 C75 C76 C71 -175.2(9) . . . . ?
S6 C45 C46 O18 6.0(13) . . . . ?
S6 C45 C46 C41 -177.5(7) . . . . ?
S6 C51 C52 C53 175.2(7) . . . . ?
S6 C51 C56 O21 2.9(12) . . . . ?
S6 C51 C56 C55 -177.6(6) . . . . ?
S7 C55 C56 O21 -0.2(13) . . . . ?
S7 C55 C56 C51 -179.8(6) . . . . ?
S7 C61 C62 C63 176.3(10) . . . . ?
S7 C61 C66 O24 -1.0(14) . . . . ?
S7 C61 C66 C65 -178.0(8) . . . . ?
S8 C65 C66 O24 2.2(15) . . . . ?
S8 C65 C66 C61 179.2(8) . . . . ?
S8 C71 C72 C73 -178.3(11) . . . . ?
S8 C71 C76 O27 -8.8(16) . . . . ?
S8 C71 C76 C75 174.0(8) . . . . ?
O1 S1 C1 C2 18.2(9) . . . . ?
O1 S1 C1 C6 -159.9(7) . . . . ?
O1 S1 C35 C34 -9.1(9) . . . . ?
O1 S1 C35 C36 170.7(7) . . . . ?
O2 S1 C1 C2 148.2(8) . . . . ?
O2 S1 C1 C6 -29.8(8) . . . . ?
O2 S1 C35 C34 -139.6(7) . . . . ?
O2 S1 C35 C36 40.2(8) . . . . ?
O4 S2 C5 C4 -144.1(7) . . . . ?
O4 S2 C5 C6 37.1(8) . . . . ?
O4 S2 C11 C12 154.0(6) . . . . ?
O4 S2 C11 C16 -21.8(8) . . . . ?
O5 S2 O4 Ni2 176.5(3) . . . . ?
O5 S2 C5 C4 -18.3(8) . . . . ?
O5 S2 C5 C6 162.9(7) . . . . ?
O5 S2 C11 C12 25.2(7) . . . . ?
O5 S2 C11 C16 -150.6(7) . . . . ?
O7 S3 C15 C14 -152.3(6) . . . . ?
O7 S3 C15 C16 32.9(7) . . . . ?
O7 S3 C21 C22 155.5(6) . . . . ?
O7 S3 C21 C26 -29.3(7) . . . . ?
O8 S3 O7 Ni1 179.3(4) . . . . ?
O8 S3 C15 C14 -24.2(7) . . . . ?
O8 S3 C15 C16 161.0(6) . . . . ?
O8 S3 C21 C22 26.9(8) . . . . ?
O8 S3 C21 C26 -158.0(6) . . . . ?
O10 S4 C25 C24 -155.6(6) . . . . ?
O10 S4 C25 C26 19.7(8) . . . . ?
O10 S4 C31 C32 133.0(7) . . . . ?
O10 S4 C31 C36 -44.8(8) . . . . ?
O11 S4 O10 Ni3 -176.5(3) . . . . ?
O11 S4 C25 C24 -28.6(7) . . . . ?
O11 S4 C25 C26 146.8(7) . . . . ?
O11 S4 C31 C32 7.8(8) . . . . ?
O11 S4 C31 C36 -170.0(7) . . . . ?
O16 S5 C41 C42 143.5(9) . . . . ?
O16 S5 C41 C46 -32.3(10) . . . . ?
O16 S5 C75 C74 -135.8(9) . . . . ?
O16 S5 C75 C76 40.0(10) . . . . ?
O17 S5 C41 C42 14.1(10) . . . . ?
O17 S5 C41 C46 -161.7(9) . . . . ?
O17 S5 C75 C74 -5.3(10) . . . . ?
O17 S5 C75 C76 170.4(8) . . . . ?
O19 S6 C45 C44 -147.6(7) . . . . ?
O19 S6 C45 C46 35.9(9) . . . . ?
O19 S6 C51 C52 157.7(6) . . . . ?
O19 S6 C51 C56 -27.2(8) . . . . ?
O20 S6 O19 Ni5 176.0(3) . . . . ?
O20 S6 C45 C44 -20.5(8) . . . . ?
O20 S6 C45 C46 163.0(8) . . . . ?
O20 S6 C51 C52 30.2(7) . . . . ?
O20 S6 C51 C56 -154.7(7) . . . . ?
O22 S7 C55 C54 -148.8(7) . . . . ?
O22 S7 C55 C56 32.5(9) . . . . ?
O22 S7 C61 C62 151.3(7) . . . . ?
O22 S7 C61 C66 -30.2(10) . . . . ?
O23 S7 O22 Ni4 179.5(4) . . . . ?
O23 S7 C55 C54 -20.7(9) . . . . ?
O23 S7 C55 C56 160.7(7) . . . . ?
O23 S7 C61 C62 23.0(9) . . . . ?
O23 S7 C61 C66 -158.4(8) . . . . ?
O25 S8 C65 C64 -159.5(9) . . . . ?
O25 S8 C65 C66 21.6(11) . . . . ?
O25 S8 C71 C72 136.1(10) . . . . ?
O25 S8 C71 C76 -38.8(12) . . . . ?
O26 S8 O25 Ni6 -173.5(5) . . . . ?
O26 S8 C65 C64 -32.1(10) . . . . ?
O26 S8 C65 C66 148.9(9) . . . . ?
O26 S8 C71 C72 8.4(12) . . . . ?
O26 S8 C71 C76 -166.4(10) . . . . ?
O30 C140 N6 C141 0.0 . . . . ?
O30 C140 N6 C142 -180.0 . . . . ?
O31 C81 C84 C83 9.4(12) . . . . ?
O31 C81 C84 C85 -174.7(8) . . . . ?
O32 C81 C84 C83 -172.3(7) . . . . ?
O32 C81 C84 C85 3.5(12) . . . . ?
O35 C106 C109 C108 2.3(14) . . . . ?
O35 C106 C109 C110 -170.2(9) . . . . ?
O36 C106 C109 C108 -172.6(8) . . . . ?
O36 C106 C109 C110 14.8(14) . . . . ?
N1 C88 C89 C90 179.0(10) . . . . ?
N1 C88 C93 C82 -0.4(11) . . . . ?
N1 C88 C93 C92 -177.7(8) . . . . ?
N1 C95 C101 C96 1.7(15) . . . . ?
N1 C95 C101 C100 -180.0(9) . . . . ?
N2 C113 C114 C115 -179.2(10) . . . . ?
N2 C113 C118 C107 -0.4(11) . . . . ?
N2 C113 C118 C117 -176.0(9) . . . . ?
N2 C120 C126 C121 107.1(11) . . . . ?
N2 C120 C126 C125 -79.0(12) . . . . ?
C1 S1 C35 C34 102.3(8) . . . . ?
C1 S1 C35 C36 -77.9(8) . . . . ?
C1 C2 C3 C4 5.3(17) . . . . ?
C1 C2 C3 C7 -171.1(10) . . . . ?
C2 C1 C6 O3 171.5(8) . . . . ?
C2 C1 C6 C5 -4.3(13) . . . . ?
C2 C3 C4 C5 -2.2(16) . . . . ?
C2 C3 C7 C8 56.1(14) . . . . ?
C2 C3 C7 C9 -63.8(15) . . . . ?
C2 C3 C7 C10 -179.1(11) . . . . ?
C3 C4 C5 S2 177.1(9) . . . . ?
C3 C4 C5 C6 -4.1(15) . . . . ?
C4 C3 C7 C8 -120.0(13) . . . . ?
C4 C3 C7 C9 120.1(12) . . . . ?
C4 C3 C7 C10 4.8(18) . . . . ?
C4 C5 C6 O3 -168.5(8) . . . . ?
C4 C5 C6 C1 7.2(13) . . . . ?
C5 S2 O4 Ni2 -63.4(5) . . . . ?
C5 S2 C11 C12 -91.1(7) . . . . ?
C5 S2 C11 C16 93.1(8) . . . . ?
C6 C1 C2 C3 -2.1(16) . . . . ?
C7 C3 C4 C5 174.0(10) . . . . ?
C11 S2 O4 Ni2 52.0(5) . . . . ?
C11 S2 C5 C4 98.9(8) . . . . ?
C11 S2 C5 C6 -79.9(8) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C11 C12 C13 C17 -178.4(8) . . . . ?
C12 C11 C16 O6 178.2(7) . . . . ?
C12 C11 C16 C15 1.6(12) . . . . ?
C12 C13 C14 C15 -0.5(12) . . . . ?
C12 C13 C17 C18 1.2(13) . . . . ?
C12 C13 C17 C19 -120.6(9) . . . . ?
C12 C13 C17 C20 120.7(9) . . . . ?
C13 C14 C15 S3 -173.6(7) . . . . ?
C13 C14 C15 C16 1.3(13) . . . . ?
C14 C13 C17 C18 -177.5(8) . . . . ?
C14 C13 C17 C19 60.7(11) . . . . ?
C14 C13 C17 C20 -58.0(11) . . . . ?
C14 C15 C16 O6 -178.5(7) . . . . ?
C14 C15 C16 C11 -1.7(11) . . . . ?
C15 S3 O7 Ni1 -57.2(5) . . . . ?
C15 S3 C21 C22 -86.7(7) . . . . ?
C15 S3 C21 C26 88.4(7) . . . . ?
C16 C11 C12 C13 -1.0(13) . . . . ?
C17 C13 C14 C15 178.3(8) . . . . ?
C21 S3 O7 Ni1 55.3(5) . . . . ?
C21 S3 C15 C14 89.0(6) . . . . ?
C21 S3 C15 C16 -85.8(7) . . . . ?
C21 C22 C23 C24 -4.9(14) . . . . ?
C21 C22 C23 C27 179.4(9) . . . . ?
C22 C21 C26 O9 178.4(8) . . . . ?
C22 C21 C26 C25 -1.1(11) . . . . ?
C22 C23 C24 C25 2.1(13) . . . . ?
C22 C23 C27 C28 54.4(15) . . . . ?
C22 C23 C27 C29 -57.5(14) . . . . ?
C22 C23 C27 C30 179.8(11) . . . . ?
C23 C24 C25 S4 176.4(7) . . . . ?
C23 C24 C25 C26 0.9(13) . . . . ?
C24 C23 C27 C28 -121.2(11) . . . . ?
C24 C23 C27 C29 126.9(10) . . . . ?
C24 C23 C27 C30 4.2(16) . . . . ?
C24 C25 C26 O9 179.1(7) . . . . ?
C24 C25 C26 C21 -1.4(11) . . . . ?
C25 S4 O10 Ni3 -53.8(4) . . . . ?
C25 S4 C31 C32 -110.2(8) . . . . ?
C25 S4 C31 C36 72.1(8) . . . . ?
C26 C21 C22 C23 4.6(14) . . . . ?
C27 C23 C24 C25 178.2(9) . . . . ?
C31 S4 O10 Ni3 63.5(5) . . . . ?
C31 S4 C25 C24 88.8(7) . . . . ?
C31 S4 C25 C26 -95.8(7) . . . . ?
C31 C32 C33 C34 4.0(16) . . . . ?
C31 C32 C33 C37 179.2(11) . . . . ?
C32 C31 C36 O12 174.4(8) . . . . ?
C32 C31 C36 C35 -7.3(13) . . . . ?
C32 C33 C34 C35 -3.8(16) . . . . ?
C32 C33 C37 C38 15.2(19) . . . . ?
C32 C33 C37 C39 -120.6(13) . . . . ?
C32 C33 C37 C40 124.1(12) . . . . ?
C33 C34 C35 S1 177.9(9) . . . . ?
C33 C34 C35 C36 -2.0(15) . . . . ?
C34 C33 C37 C38 -169.9(13) . . . . ?
C34 C33 C37 C39 54.4(18) . . . . ?
C34 C33 C37 C40 -60.9(15) . . . . ?
C34 C35 C36 O12 -174.5(8) . . . . ?
C34 C35 C36 C31 7.2(12) . . . . ?
C35 S1 C1 C2 -93.8(8) . . . . ?
C35 S1 C1 C6 88.2(8) . . . . ?
C36 C31 C32 C33 1.7(15) . . . . ?
C37 C33 C34 C35 -179.0(11) . . . . ?
C41 S5 C75 C74 105.4(9) . . . . ?
C41 S5 C75 C76 -78.8(9) . . . . ?
C41 C42 C43 C44 7.2(17) . . . . ?
C41 C42 C43 C47 -177.7(10) . . . . ?
C42 C41 C46 O18 172.9(9) . . . . ?
C42 C41 C46 C45 -3.6(15) . . . . ?
C42 C43 C44 C45 -4.5(15) . . . . ?
C42 C43 C47 C48 48.6(14) . . . . ?
C42 C43 C47 C49 -66.8(14) . . . . ?
C42 C43 C47 C50 169.6(11) . . . . ?
C43 C44 C45 S6 -178.9(7) . . . . ?
C43 C44 C45 C46 -2.4(14) . . . . ?
C44 C43 C47 C48 -136.4(10) . . . . ?
C44 C43 C47 C49 108.3(11) . . . . ?
C44 C43 C47 C50 -15.4(15) . . . . ?
C44 C45 C46 O18 -170.3(8) . . . . ?
C44 C45 C46 C41 6.2(14) . . . . ?
C45 S6 O19 Ni5 -61.5(5) . . . . ?
C45 S6 C51 C52 -86.0(7) . . . . ?
C45 S6 C51 C56 89.1(8) . . . . ?
C46 C41 C42 C43 -3.1(17) . . . . ?
C47 C43 C44 C45 -179.6(9) . . . . ?
C51 S6 O19 Ni5 53.9(5) . . . . ?
C51 S6 C45 C44 94.5(7) . . . . ?
C51 S6 C45 C46 -82.0(8) . . . . ?
C51 C52 C53 C54 4.0(13) . . . . ?
C51 C52 C53 C57 -179.8(8) . . . . ?
C52 C51 C56 O21 177.5(8) . . . . ?
C52 C51 C56 C55 -2.9(12) . . . . ?
C52 C53 C54 C55 -5.4(14) . . . . ?
C52 C53 C57 C58 21.9(13) . . . . ?
C52 C53 C57 C59 -95.7(10) . . . . ?
C52 C53 C57 C60 144.9(9) . . . . ?
C53 C54 C55 S7 -176.0(7) . . . . ?
C53 C54 C55 C56 2.6(15) . . . . ?
C54 C53 C57 C58 -162.2(9) . . . . ?
C54 C53 C57 C59 80.2(12) . . . . ?
C54 C53 C57 C60 -39.2(13) . . . . ?
C54 C55 C56 O21 -178.7(8) . . . . ?
C54 C55 C56 C51 1.7(13) . . . . ?
C55 S7 O22 Ni4 -57.7(6) . . . . ?
C55 S7 C61 C62 -90.1(8) . . . . ?
C55 S7 C61 C66 88.4(9) . . . . ?
C56 C51 C52 C53 0.1(13) . . . . ?
C57 C53 C54 C55 178.5(9) . . . . ?
C61 S7 O22 Ni4 56.2(6) . . . . ?
C61 S7 C55 C54 93.0(8) . . . . ?
C61 S7 C55 C56 -85.6(8) . . . . ?
C61 C62 C63 C64 3.5(19) . . . . ?
C61 C62 C63 C67 -174.4(13) . . . . ?
C62 C61 C66 O24 177.4(9) . . . . ?
C62 C61 C66 C65 0.3(16) . . . . ?
C62 C63 C64 C65 -3(2) . . . . ?
C62 C63 C67 C68 11(2) . . . . ?
C62 C63 C67 C69 -129(2) . . . . ?
C62 C63 C67 C70 121.9(18) . . . . ?
C63 C64 C65 S8 -177.8(11) . . . . ?
C63 C64 C65 C66 1.2(19) . . . . ?
C64 C63 C67 C68 -166.9(14) . . . . ?
C64 C63 C67 C69 53(2) . . . . ?
C64 C63 C67 C70 -56(2) . . . . ?
C64 C65 C66 O24 -176.8(10) . . . . ?
C64 C65 C66 C61 0.3(15) . . . . ?
C65 S8 O25 Ni6 -51.6(7) . . . . ?
C65 S8 C71 C72 -106.9(10) . . . . ?
C65 S8 C71 C76 78.2(11) . . . . ?
C66 C61 C62 C63 -2.3(18) . . . . ?
C67 C63 C64 C65 175.0(13) . . . . ?
C71 S8 O25 Ni6 62.3(6) . . . . ?
C71 S8 C65 C64 85.8(10) . . . . ?
C71 S8 C65 C66 -93.1(10) . . . . ?
C71 C72 C73 C74 8(2) . . . . ?
C71 C72 C73 C77 -169.3(12) . . . . ?
C72 C71 C76 O27 176.8(11) . . . . ?
C72 C71 C76 C75 -0.4(18) . . . . ?
C72 C73 C74 C75 -8(2) . . . . ?
C72 C73 C77 C78 -34.7(19) . . . . ?
C72 C73 C77 C79 89.7(16) . . . . ?
C72 C73 C77 C80 -154.5(13) . . . . ?
C73 C74 C75 S5 179.6(11) . . . . ?
C73 C74 C75 C76 4.0(19) . . . . ?
C74 C73 C77 C78 148.7(16) . . . . ?
C74 C73 C77 C79 -87.0(18) . . . . ?
C74 C73 C77 C80 28.8(19) . . . . ?
C74 C75 C76 O27 -176.9(10) . . . . ?
C74 C75 C76 C71 0.3(17) . . . . ?
C75 S5 C41 C42 -97.4(9) . . . . ?
C75 S5 C41 C46 86.8(9) . . . . ?
C76 C71 C72 C73 -4(2) . . . . ?
C77 C73 C74 C75 168.8(12) . . . . ?
C81 C84 C85 C86 -179.2(9) . . . . ?
C82 C83 C84 C81 178.8(8) . . . . ?
C82 C83 C84 C85 2.9(13) . . . . ?
C83 C82 C87 N1 -179.0(9) . . . . ?
C83 C82 C87 C86 1.6(15) . . . . ?
C83 C82 C93 C88 177.9(10) . . . . ?
C83 C82 C93 C92 -5.2(18) . . . . ?
C83 C84 C85 C86 -3.4(14) . . . . ?
C84 C85 C86 C87 2.8(15) . . . . ?
C85 C86 C87 N1 178.8(10) . . . . ?
C85 C86 C87 C82 -1.8(14) . . . . ?
C87 N1 C88 C89 179.2(10) . . . . ?
C87 N1 C88 C93 -0.6(12) . . . . ?
C87 N1 C95 C101 -83.5(13) . . . . ?
C87 C82 C83 C84 -2.0(13) . . . . ?
C87 C82 C93 C88 1.3(11) . . . . ?
C87 C82 C93 C92 178.1(10) . . . . ?
C88 N1 C87 C82 1.5(11) . . . . ?
C88 N1 C87 C86 -179.1(10) . . . . ?
C88 N1 C95 C101 84.4(12) . . . . ?
C88 C89 C90 C91 -1.0(15) . . . . ?
C89 C88 C93 C82 179.7(9) . . . . ?
C89 C88 C93 C92 2.5(15) . . . . ?
C89 C90 C91 C92 1.9(16) . . . . ?
C89 C90 C91 C94 -176.1(9) . . . . ?
C90 C91 C92 C93 -0.6(14) . . . . ?
C90 C91 C94 O33 173.6(9) . . . . ?
C90 C91 C94 O34 -6.2(14) . . . . ?
C91 C92 C93 C82 -178.0(10) . . . . ?
C91 C92 C93 C88 -1.5(14) . . . . ?
C92 C91 C94 O33 -4.3(14) . . . . ?
C92 C91 C94 O34 175.8(9) . . . . ?
C93 C82 C83 C84 -178.3(9) . . . . ?
C93 C82 C87 N1 -1.7(11) . . . . ?
C93 C82 C87 C86 178.8(9) . . . . ?
C93 C88 C89 C90 -1.2(15) . . . . ?
C94 C91 C92 C93 177.4(8) . . . . ?
C95 N1 C87 C82 171.4(9) . . . . ?
C95 N1 C87 C86 -9.2(17) . . . . ?
C95 N1 C88 C89 9.6(17) . . . . ?
C95 N1 C88 C93 -170.2(10) . . . . ?
C96 C97 C98 C99 -3(2) . . . . ?
C96 C97 C98 C102 177.6(13) . . . . ?
C97 C96 C101 C95 178.5(12) . . . . ?
C97 C96 C101 C100 0.2(19) . . . . ?
C97 C98 C99 C100 1(2) . . . . ?
C97 C98 C102 C103 -20.3(19) . . . . ?
C97 C98 C102 C104 98.4(17) . . . . ?
C97 C98 C102 C105 -138.7(15) . . . . ?
C98 C99 C100 C101 1.5(19) . . . . ?
C99 C98 C102 C103 160.3(15) . . . . ?
C99 C98 C102 C104 -81.0(17) . . . . ?
C99 C98 C102 C105 42(2) . . . . ?
C99 C100 C101 C95 179.6(10) . . . . ?
C99 C100 C101 C96 -2.1(17) . . . . ?
C101 C96 C97 C98 2(2) . . . . ?
C102 C98 C99 C100 -179.5(12) . . . . ?
C106 C109 C110 C111 178.3(10) . . . . ?
C107 C108 C109 C106 -178.4(9) . . . . ?
C107 C108 C109 C110 -5.8(15) . . . . ?
C108 C107 C112 N2 -179.6(9) . . . . ?
C108 C107 C112 C111 -2.1(16) . . . . ?
C108 C107 C118 C113 179.8(11) . . . . ?
C108 C107 C118 C117 -5(2) . . . . ?
C108 C109 C110 C111 5.8(16) . . . . ?
C109 C110 C111 C112 -3.8(16) . . . . ?
C110 C111 C112 N2 178.9(11) . . . . ?
C110 C111 C112 C107 2.0(16) . . . . ?
C112 N2 C113 C114 179.0(11) . . . . ?
C112 N2 C113 C118 0.4(11) . . . . ?
C112 N2 C120 C126 90.1(11) . . . . ?
C112 C107 C108 C109 4.0(15) . . . . ?
C112 C107 C118 C113 0.3(11) . . . . ?
C112 C107 C118 C117 175.1(11) . . . . ?
C113 N2 C112 C107 -0.2(12) . . . . ?
C113 N2 C112 C111 -177.3(11) . . . . ?
C113 N2 C120 C126 -82.0(11) . . . . ?
C113 C114 C115 C116 -3.1(15) . . . . ?
C114 C113 C118 C107 -179.3(9) . . . . ?
C114 C113 C118 C117 5.1(15) . . . . ?
C114 C115 C116 C117 2.4(14) . . . . ?
C114 C115 C116 C119 -178.4(8) . . . . ?
C115 C116 C117 C118 2.0(13) . . . . ?
C115 C116 C119 O37 173.6(8) . . . . ?
C115 C116 C119 O38 -5.1(12) . . . . ?
C116 C117 C118 C107 -179.9(10) . . . . ?
C116 C117 C118 C113 -5.7(14) . . . . ?
C117 C116 C119 O37 -7.1(12) . . . . ?
C117 C116 C119 O38 174.1(8) . . . . ?
C118 C107 C108 C109 -175.4(10) . . . . ?
C118 C107 C112 N2 -0.1(12) . . . . ?
C118 C107 C112 C111 177.4(9) . . . . ?
C118 C113 C114 C115 -0.7(15) . . . . ?
C119 C116 C117 C118 -177.3(8) . . . . ?
C120 N2 C112 C107 -173.2(9) . . . . ?
C120 N2 C112 C111 9.7(18) . . . . ?
C120 N2 C113 C114 -7.8(18) . . . . ?
C120 N2 C113 C118 173.6(9) . . . . ?
C121 C122 C123 C124 -5(2) . . . . ?
C121 C122 C123 C127 -179.5(14) . . . . ?
C122 C121 C126 C120 176.4(11) . . . . ?
C122 C121 C126 C125 2.5(19) . . . . ?
C122 C123 C124 C125 -2(2) . . . . ?
C122 C123 C127 C128 -3(3) . . . . ?
C122 C123 C127 C129 114.2(16) . . . . ?
C122 C123 C127 C130 -135.4(16) . . . . ?
C123 C124 C125 C126 9(2) . . . . ?
C124 C123 C127 C128 -177.1(17) . . . . ?
C124 C123 C127 C129 -60(2) . . . . ?
C124 C123 C127 C130 50(2) . . . . ?
C124 C125 C126 C120 177.3(11) . . . . ?
C124 C125 C126 C121 -8.9(19) . . . . ?
C126 C121 C122 C123 5(2) . . . . ?
C127 C123 C124 C125 172.6(16) . . . . ?
C132 N3 C131 O14 0.3(16) . . . . ?
C133 N3 C131 O14 -176.6(10) . . . . ?
C135 N4 C134 O15 -8.2(15) . . . . ?
C136 N4 C134 O15 -179.8(8) . . . . ?
C138 N5 C137 O29 6.7(17) . . . . ?
C139 N5 C137 O29 -179.3(11) . . . . ?
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 -0.624 -0.854 -0.201 19501.9 5317.4 '128 C3H7NO'
