# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tyf118a8
_database_code_depnum_ccdc_archive 'CCDC 2479926'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.25 H65 N3 O3.50 S10 Zn'
_chemical_formula_weight         1129.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5628(16)
_cell_length_b                   13.435(2)
_cell_length_c                   19.579(3)
_cell_angle_alpha                96.172(5)
_cell_angle_beta                 98.566(5)
_cell_angle_gamma                90.161(5)
_cell_volume                     2989.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    344
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1187
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56093
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14851
_reflns_number_gt                7087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1602P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14851
_refine_ls_number_parameters     652
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2269
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.84664(5) 0.59906(4) 0.80736(3) 0.0624(2) Uani 1 1 d . . . . .
S1 S 0.78816(11) 0.49523(10) 0.88473(6) 0.0640(3) Uani 1 1 d . . . . .
S2 S 0.73172(13) 0.51539(11) 0.70934(7) 0.0768(4) Uani 1 1 d . . . . .
S3 S 0.60371(12) 0.33431(10) 0.85259(7) 0.0700(4) Uani 1 1 d . . . . .
S4 S 0.55393(13) 0.35415(12) 0.70813(8) 0.0809(4) Uani 1 1 d . . . . .
S5 S 0.41228(14) 0.20836(12) 0.76678(10) 0.0965(6) Uani 1 1 d . . . . .
S6 S 1.03907(12) 0.61098(10) 0.78661(9) 0.0795(4) Uani 1 1 d . . . . .
S7 S 0.83261(12) 0.76994(10) 0.84223(7) 0.0708(4) Uani 1 1 d . . . . .
S8 S 1.00938(15) 0.93026(10) 0.83329(9) 0.0877(5) Uani 1 1 d . . . . .
S9 S 1.18083(13) 0.79722(11) 0.78919(9) 0.0861(5) Uani 1 1 d . . . . .
S10 S 1.2392(2) 1.01429(15) 0.81327(14) 0.1314(8) Uani 1 1 d . . . . .
O1 O 0.4720(3) 0.8574(2) 0.41781(15) 0.0612(8) Uani 1 1 d . . . . .
O2 O 0.1378(4) 0.7908(3) 0.4598(3) 0.1002(13) Uani 1 1 d . . . . .
O3 O 0.0286(7) 0.7527(5) 0.5359(5) 0.202(4) Uani 1 1 d . . . . .
N1 N -0.1496(4) 0.6803(3) 0.0924(2) 0.0731(12) Uani 1 1 d . . . . .
N2 N 0.3576(4) 1.0976(3) 0.2643(2) 0.0746(12) Uani 1 1 d D . . . .
H2A H 0.3145 1.1482 0.2555 0.090 Uiso 1 1 calc R U . . .
C38 C 0.4327(7) 1.0622(5) 0.2131(3) 0.100(2) Uani 1 1 d D . . . .
H38A H 0.4530 1.1181 0.1893 0.120 Uiso 1 1 calc R U . . .
H38B H 0.5046 1.0374 0.2371 0.120 Uiso 1 1 calc R U . . .
C39 C 0.3775(9) 0.9837(8) 0.1623(5) 0.158(4) Uani 1 1 d D U . . .
H39A H 0.4299 0.9631 0.1300 0.236 Uiso 1 1 calc R U . . .
H39B H 0.3587 0.9276 0.1854 0.236 Uiso 1 1 calc R U . . .
H39C H 0.3071 1.0083 0.1377 0.236 Uiso 1 1 calc R U . . .
N3 N 0.6097(5) 0.6081(4) 0.5597(3) 0.0993(16) Uani 1 1 d D U . . .
H3 H 0.6169 0.5877 0.6003 0.119 Uiso 1 1 calc R U . . .
C40 C 0.6763(7) 0.5529(7) 0.5077(4) 0.146(3) Uani 1 1 d D U . . .
H40A H 0.6922 0.4862 0.5208 0.175 Uiso 1 1 calc R U . . .
H40B H 0.6276 0.5461 0.4626 0.175 Uiso 1 1 calc R U . . .
C41 C 0.7854(11) 0.6012(12) 0.5019(9) 0.260(7) Uani 1 1 d D U . . .
H41A H 0.8233 0.5621 0.4679 0.390 Uiso 1 1 calc R U . . .
H41B H 0.7705 0.6668 0.4878 0.390 Uiso 1 1 calc R U . . .
H41C H 0.8351 0.6068 0.5461 0.390 Uiso 1 1 calc R U . . .
C1 C 0.6877(4) 0.4254(3) 0.8230(2) 0.0542(11) Uani 1 1 d . . . . .
C2 C 0.6646(4) 0.4332(4) 0.7549(3) 0.0620(12) Uani 1 1 d . . . . .
C3 C 0.5165(4) 0.2945(4) 0.7754(3) 0.0702(14) Uani 1 1 d . . . . .
C4 C 0.9696(4) 0.8029(4) 0.8228(3) 0.0637(12) Uani 1 1 d . . . . .
C5 C 1.0495(4) 0.7415(4) 0.8016(3) 0.0642(12) Uani 1 1 d . . . . .
C6 C 1.1504(5) 0.9183(4) 0.8117(3) 0.0851(17) Uani 1 1 d . . . . .
C7 C -0.0982(5) 0.7218(4) 0.1679(3) 0.0789(15) Uani 1 1 d . . . . .
H7A H -0.0754 0.7914 0.1680 0.095 Uiso 1 1 calc R U . . .
H7B H -0.1595 0.7202 0.1966 0.095 Uiso 1 1 calc R U . . .
C8 C 0.0029(6) 0.6688(5) 0.1999(3) 0.100(2) Uani 1 1 d . . . . .
H8A H 0.0576 0.6566 0.1671 0.120 Uiso 1 1 calc R U . . .
H8B H -0.0230 0.6045 0.2109 0.120 Uiso 1 1 calc R U . . .
C9 C 0.0651(6) 0.7287(6) 0.2665(3) 0.096(2) Uani 1 1 d . . . . .
H9A H 0.0054 0.7549 0.2931 0.116 Uiso 1 1 calc R U . . .
H9B H 0.1104 0.6822 0.2937 0.116 Uiso 1 1 calc R U . . .
C10 C 0.1408(8) 0.8099(7) 0.2604(6) 0.142(3) Uani 1 1 d . . . . .
H10A H 0.1732 0.8402 0.3059 0.213 Uiso 1 1 calc R U . . .
H10B H 0.2028 0.7856 0.2359 0.213 Uiso 1 1 calc R U . . .
H10C H 0.0973 0.8587 0.2353 0.213 Uiso 1 1 calc R U . . .
C11 C -0.0563(5) 0.6800(5) 0.0448(3) 0.0863(17) Uani 1 1 d . . . . .
H11A H 0.0019 0.6315 0.0591 0.104 Uiso 1 1 calc R U . . .
H11B H -0.0930 0.6562 -0.0019 0.104 Uiso 1 1 calc R U . . .
C12 C 0.0051(6) 0.7751(6) 0.0418(4) 0.113(2) Uani 1 1 d . . . . .
H12A H 0.0339 0.8049 0.0887 0.135 Uiso 1 1 calc R U . . .
H12B H -0.0492 0.8212 0.0199 0.135 Uiso 1 1 calc R U . . .
C13 C 0.1075(7) 0.7595(8) 0.0011(4) 0.138(3) Uani 1 1 d . . . . .
H13A H 0.1581 0.7095 0.0214 0.165 Uiso 1 1 calc R U . . .
H13B H 0.0772 0.7329 -0.0462 0.165 Uiso 1 1 calc R U . . .
C14 C 0.1787(10) 0.8501(12) -0.0010(6) 0.232(8) Uani 1 1 d . . . . .
H14A H 0.2407 0.8335 -0.0275 0.348 Uiso 1 1 calc R U . . .
H14B H 0.1303 0.8997 -0.0223 0.348 Uiso 1 1 calc R U . . .
H14C H 0.2114 0.8763 0.0455 0.348 Uiso 1 1 calc R U . . .
C15 C -0.2474(5) 0.7501(4) 0.0726(3) 0.0851(16) Uani 1 1 d D . . . .
H15A H -0.2144 0.8169 0.0743 0.102 Uiso 1 1 calc R U . . .
H15B H -0.2997 0.7521 0.1072 0.102 Uiso 1 1 calc R U . . .
C16 C -0.3196(6) 0.7227(6) 0.0007(3) 0.110(2) Uani 1 1 d D . . . .
H16A H -0.3699 0.6653 0.0020 0.132 Uiso 1 1 calc R U . . .
H16B H -0.2676 0.7047 -0.0330 0.132 Uiso 1 1 calc R U . . .
C45 C 0.0752(6) 1.0344(7) 0.6414(4) 0.116(3) Uani 1 1 d . . . . .
H45A H 0.0221 1.0588 0.6701 0.139 Uiso 1 1 calc R U . . .
C17 C -0.3950(11) 0.8119(9) -0.0216(7) 0.197(5) Uani 1 1 d D U . . .
H17A H -0.3468 0.8725 -0.0136 0.236 Uiso 1 1 calc R U . A 1
H17B H -0.4239 0.8002 -0.0709 0.236 Uiso 1 1 calc R U . A 1
C18 C -0.4956(17) 0.8262(17) 0.0175(10) 0.228(10) Uani 0.692(16) 1 d D U P B 1
H18A H -0.5404 0.8819 0.0024 0.342 Uiso 0.692(16) 1 calc R U P B 1
H18B H -0.5442 0.7667 0.0090 0.342 Uiso 0.692(16) 1 calc R U P B 1
H18C H -0.4671 0.8390 0.0663 0.342 Uiso 0.692(16) 1 calc R U P B 1
C18' C -0.374(4) 0.9246(15) -0.001(3) 0.232(15) Uani 0.308(16) 1 d D U P B 2
H18D H -0.4374 0.9606 -0.0239 0.348 Uiso 0.308(16) 1 calc R U P B 2
H18E H -0.3697 0.9390 0.0484 0.348 Uiso 0.308(16) 1 calc R U P B 2
H18F H -0.3019 0.9447 -0.0148 0.348 Uiso 0.308(16) 1 calc R U P B 2
C19 C -0.1947(5) 0.5743(4) 0.0874(3) 0.0744(14) Uani 1 1 d D . . . .
H19A H -0.2289 0.5543 0.0395 0.089 Uiso 1 1 calc R U . . .
H19B H -0.1285 0.5316 0.0982 0.089 Uiso 1 1 calc R U . . .
C20 C -0.2838(5) 0.5541(4) 0.1331(3) 0.0891(17) Uani 1 1 d D . . . .
H20A H -0.3459 0.6024 0.1279 0.107 Uiso 1 1 calc R U . . .
H20B H -0.2472 0.5618 0.1813 0.107 Uiso 1 1 calc R U . . .
C21 C -0.3358(7) 0.4481(5) 0.1141(4) 0.107(2) Uani 1 1 d D U . . .
H21A H -0.3818 0.4439 0.0682 0.129 Uiso 1 1 calc R U . C 1
H21B H -0.2726 0.4011 0.1122 0.129 Uiso 1 1 calc R U . C 1
C22 C -0.4128(9) 0.4176(8) 0.1652(6) 0.131(4) Uani 0.832(17) 1 d D U P D 1
H22A H -0.4428 0.3508 0.1507 0.196 Uiso 0.832(17) 1 calc R U P D 1
H22B H -0.3675 0.4200 0.2107 0.196 Uiso 0.832(17) 1 calc R U P D 1
H22C H -0.4768 0.4628 0.1666 0.196 Uiso 0.832(17) 1 calc R U P D 1
C22' C -0.449(5) 0.467(8) 0.065(5) 0.29(6) Uiso 0.168(17) 1 d D . P D 2
H22D H -0.4899 0.4044 0.0493 0.440 Uiso 0.168(17) 1 calc R U P D 2
H22E H -0.4978 0.5111 0.0893 0.440 Uiso 0.168(17) 1 calc R U P D 2
H22F H -0.4294 0.4968 0.0256 0.440 Uiso 0.168(17) 1 calc R U P D 2
C23 C 0.4057(4) 0.9380(3) 0.4027(2) 0.0533(10) Uani 1 1 d . . . . .
C24 C 0.4175(4) 0.9759(4) 0.3427(2) 0.0583(11) Uani 1 1 d . . . . .
H24A H 0.4696 0.9479 0.3145 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3499(4) 1.0583(4) 0.3235(2) 0.0603(12) Uani 1 1 d . . . . .
C26 C 0.2715(4) 1.1020(4) 0.3671(2) 0.0590(11) Uani 1 1 d . . . . .
C27 C 0.2617(4) 1.0598(4) 0.4268(2) 0.0629(12) Uani 1 1 d . . . . .
H27A H 0.2094 1.0873 0.4550 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3270(4) 0.9767(4) 0.4474(2) 0.0543(11) Uani 1 1 d . . . . .
C29 C 0.2006(5) 1.1915(5) 0.3482(3) 0.0751(15) Uani 1 1 d D . . . .
C30 C 0.3169(4) 0.9284(4) 0.5070(2) 0.0557(11) Uani 1 1 d . . . . .
C31 C 0.3883(4) 0.8485(4) 0.5231(2) 0.0570(11) Uani 1 1 d . . . . .
C32 C 0.3921(4) 0.7981(4) 0.5835(3) 0.0705(14) Uani 1 1 d . . . . .
H32A H 0.3429 0.8195 0.6154 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4631(4) 0.7207(4) 0.5971(3) 0.0665(13) Uani 1 1 d . . . . .
C34 C 0.5391(4) 0.6872(4) 0.5487(3) 0.0699(14) Uani 1 1 d . . . . .
C35 C 0.5373(4) 0.7353(4) 0.4883(3) 0.0667(13) Uani 1 1 d . . . . .
H35A H 0.5853 0.7130 0.4559 0.080 Uiso 1 1 calc R U . . .
C36 C 0.4667(4) 0.8133(4) 0.4767(2) 0.0569(11) Uani 1 1 d . . . . .
C37 C 0.4615(7) 0.6705(7) 0.6628(4) 0.096(2) Uani 1 1 d D . . . .
C42 C 0.2294(4) 0.9648(4) 0.5526(2) 0.0641(13) Uani 1 1 d . . . . .
C43 C 0.2472(5) 1.0555(5) 0.5927(3) 0.0786(15) Uani 1 1 d . . . . .
H43A H 0.3119 1.0947 0.5890 0.094 Uiso 1 1 calc R U . . .
C44 C 0.1727(6) 1.0903(6) 0.6380(4) 0.105(2) Uani 1 1 d . . . . .
H44A H 0.1883 1.1507 0.6659 0.127 Uiso 1 1 calc R U . . .
C46 C 0.0545(5) 0.9435(7) 0.6033(4) 0.105(2) Uani 1 1 d . . . . .
H46A H -0.0102 0.9053 0.6085 0.126 Uiso 1 1 calc R U . . .
C47 C 0.1276(4) 0.9069(5) 0.5571(3) 0.0743(15) Uani 1 1 d . . . . .
C48 C 0.0980(6) 0.8122(6) 0.5168(5) 0.115(2) Uani 1 1 d . . . . .
O1W O 0.9416(14) 0.4309(9) 0.3832(6) 0.072(4) Uani 0.25 1 d . . P . .
O4 O 0.0996(16) 0.6006(9) 0.4090(7) 0.072(4) Uani 0.25 1 d . . P . .
H4 H 0.1074 0.5596 0.3759 0.108 Uiso 0.25 1 calc R U P . .
C49 C -0.014(3) 0.6146(18) 0.4113(15) 0.119(12) Uani 0.25 1 d . . P . .
H49A H -0.0338 0.5936 0.4537 0.178 Uiso 0.25 1 calc R U P . .
H49B H -0.0597 0.5760 0.3723 0.178 Uiso 0.25 1 calc R U P . .
H49C H -0.0314 0.6843 0.4097 0.178 Uiso 0.25 1 calc R U P . .
H29A H 0.151(4) 1.218(4) 0.385(2) 0.10(2) Uiso 1 1 d D . . . .
H29B H 0.137(4) 1.170(5) 0.308(2) 0.11(2) Uiso 1 1 d D . . . .
H29C H 0.249(6) 1.245(4) 0.332(4) 0.14(3) Uiso 1 1 d D . . . .
H37A H 0.429(9) 0.732(5) 0.687(5) 0.21(5) Uiso 1 1 d D . . . .
H37B H 0.461(5) 0.5971(14) 0.647(3) 0.09(2) Uiso 1 1 d D . . . .
H37C H 0.540(3) 0.666(5) 0.693(3) 0.10(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S6 2.3288(15) . ?
Zn1 S1 2.3349(13) . ?
Zn1 S7 2.3370(15) . ?
Zn1 S2 2.3410(15) . ?
S1 C1 1.738(5) . ?
S2 C2 1.740(5) . ?
S3 C3 1.720(6) . ?
S3 C1 1.758(4) . ?
S4 C3 1.720(6) . ?
S4 C2 1.743(5) . ?
S5 C3 1.646(5) . ?
S6 C5 1.747(5) . ?
S7 C4 1.750(5) . ?
S8 C6 1.748(7) . ?
S8 C4 1.752(5) . ?
S9 C6 1.691(6) . ?
S9 C5 1.752(5) . ?
S10 C6 1.641(6) . ?
O1 C23 1.362(5) . ?
O1 C36 1.361(5) . ?
O2 C48 1.275(9) . ?
O3 C48 1.254(9) . ?
N1 C19 1.505(7) . ?
N1 C15 1.503(7) . ?
N1 C11 1.527(7) . ?
N1 C7 1.551(7) . ?
N2 C25 1.338(6) . ?
N2 C38 1.465(7) . ?
N2 H2A 0.8600 . ?
C38 C39 1.447(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N3 C34 1.358(7) . ?
N3 C40 1.501(7) . ?
N3 H3 0.8600 . ?
C40 C41 1.442(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C1 C2 1.337(7) . ?
C4 C5 1.324(7) . ?
C7 C8 1.466(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.535(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.423(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.472(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.526(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.475(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.533(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.546(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C45 C46 1.361(10) . ?
C45 C44 1.366(10) . ?
C45 H45A 0.9300 . ?
C17 C18 1.487(9) . ?
C17 C18' 1.532(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19 C20 1.504(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.531(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(7) . ?
C21 C22' 1.543(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23 C24 1.354(6) . ?
C23 C28 1.417(6) . ?
C24 C25 1.409(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.422(7) . ?
C26 C27 1.372(7) . ?
C26 C29 1.505(7) . ?
C27 C28 1.410(7) . ?
C27 H27A 0.9300 . ?
C28 C30 1.414(6) . ?
C29 H29A 1.015(10) . ?
C29 H29B 1.014(10) . ?
C29 H29C 1.014(10) . ?
C30 C31 1.391(6) . ?
C30 C42 1.496(6) . ?
C31 C32 1.419(6) . ?
C31 C36 1.424(7) . ?
C32 C33 1.352(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.425(7) . ?
C33 C37 1.518(8) . ?
C34 C35 1.405(7) . ?
C35 C36 1.348(7) . ?
C35 H35A 0.9300 . ?
C37 H37A 1.008(10) . ?
C37 H37B 1.001(10) . ?
C37 H37C 1.013(10) . ?
C42 C43 1.373(8) . ?
C42 C47 1.427(7) . ?
C43 C44 1.375(8) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C46 C47 1.383(8) . ?
C46 H46A 0.9300 . ?
C47 C48 1.435(10) . ?
O4 C49 1.34(4) . ?
O4 H4 0.8200 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S6 Zn1 S1 123.04(6) . . ?
S6 Zn1 S7 94.56(5) . . ?
S1 Zn1 S7 114.02(5) . . ?
S6 Zn1 S2 109.39(6) . . ?
S1 Zn1 S2 94.68(5) . . ?
S7 Zn1 S2 123.54(6) . . ?
C1 S1 Zn1 95.21(15) . . ?
C2 S2 Zn1 95.48(17) . . ?
C3 S3 C1 98.7(2) . . ?
C3 S4 C2 98.8(2) . . ?
C5 S6 Zn1 95.66(18) . . ?
C4 S7 Zn1 95.37(17) . . ?
C6 S8 C4 98.3(3) . . ?
C6 S9 C5 99.0(3) . . ?
C23 O1 C36 121.2(4) . . ?
C19 N1 C15 110.9(4) . . ?
C19 N1 C11 106.7(4) . . ?
C15 N1 C11 112.2(4) . . ?
C19 N1 C7 112.5(4) . . ?
C15 N1 C7 104.0(4) . . ?
C11 N1 C7 110.7(4) . . ?
C25 N2 C38 125.8(4) . . ?
C25 N2 H2A 117.1 . . ?
C38 N2 H2A 117.1 . . ?
C39 C38 N2 112.6(7) . . ?
C39 C38 H38A 109.1 . . ?
N2 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
N2 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 N3 C40 126.1(5) . . ?
C34 N3 H3 116.9 . . ?
C40 N3 H3 116.9 . . ?
C41 C40 N3 113.9(10) . . ?
C41 C40 H40A 108.8 . . ?
N3 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
N3 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2 C1 S1 127.8(4) . . ?
C2 C1 S3 115.0(4) . . ?
S1 C1 S3 117.2(3) . . ?
C1 C2 S2 126.6(4) . . ?
C1 C2 S4 115.9(4) . . ?
S2 C2 S4 117.5(3) . . ?
S5 C3 S4 124.4(3) . . ?
S5 C3 S3 124.1(3) . . ?
S4 C3 S3 111.5(3) . . ?
C5 C4 S7 127.0(4) . . ?
C5 C4 S8 115.0(4) . . ?
S7 C4 S8 118.0(3) . . ?
C4 C5 S6 127.0(4) . . ?
C4 C5 S9 116.2(4) . . ?
S6 C5 S9 116.8(3) . . ?
S10 C6 S9 125.5(4) . . ?
S10 C6 S8 123.1(4) . . ?
S9 C6 S8 111.4(3) . . ?
C8 C7 N1 115.8(5) . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C7 C8 C9 111.8(5) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 118.7(7) . . ?
C10 C9 H9A 107.6 . . ?
C8 C9 H9A 107.6 . . ?
C10 C9 H9B 107.6 . . ?
C8 C9 H9B 107.6 . . ?
H9A C9 H9B 107.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 117.8(6) . . ?
C12 C11 H11A 107.9 . . ?
N1 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
N1 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 C13 111.4(7) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.2(10) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 115.4(5) . . ?
N1 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 110.5(7) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C46 C45 C44 121.1(6) . . ?
C46 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C18 C17 C16 111.6(13) . . ?
C18' C17 C16 130(2) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20 C19 N1 116.8(4) . . ?
C20 C19 H19A 108.1 . . ?
N1 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
N1 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 C21 110.8(5) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 113.2(6) . . ?
C20 C21 C22' 102(4) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22' H22D 109.5 . . ?
C21 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 O1 116.4(4) . . ?
C24 C23 C28 123.0(4) . . ?
O1 C23 C28 120.6(4) . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N2 C25 C24 121.4(4) . . ?
N2 C25 C26 118.3(4) . . ?
C24 C25 C26 120.3(4) . . ?
C27 C26 C25 118.0(4) . . ?
C27 C26 C29 120.8(5) . . ?
C25 C26 C29 121.1(4) . . ?
C26 C27 C28 123.3(5) . . ?
C26 C27 H27A 118.4 . . ?
C28 C27 H27A 118.4 . . ?
C27 C28 C30 125.3(4) . . ?
C27 C28 C23 116.1(4) . . ?
C30 C28 C23 118.6(4) . . ?
C26 C29 H29A 113(3) . . ?
C26 C29 H29B 109(4) . . ?
H29A C29 H29B 101(5) . . ?
C26 C29 H29C 113(4) . . ?
H29A C29 H29C 114(6) . . ?
H29B C29 H29C 106(6) . . ?
C31 C30 C28 120.2(4) . . ?
C31 C30 C42 120.6(4) . . ?
C28 C30 C42 119.2(4) . . ?
C30 C31 C32 125.7(4) . . ?
C30 C31 C36 118.8(4) . . ?
C32 C31 C36 115.5(4) . . ?
C33 C32 C31 123.7(5) . . ?
C33 C32 H32A 118.2 . . ?
C31 C32 H32A 118.2 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 C37 120.4(5) . . ?
C34 C33 C37 120.8(5) . . ?
N3 C34 C35 120.4(5) . . ?
N3 C34 C33 120.6(5) . . ?
C35 C34 C33 119.0(5) . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 O1 117.2(4) . . ?
C35 C36 C31 122.2(4) . . ?
O1 C36 C31 120.6(4) . . ?
C33 C37 H37A 92(6) . . ?
C33 C37 H37B 104(4) . . ?
H37A C37 H37B 153(7) . . ?
C33 C37 H37C 116(4) . . ?
H37A C37 H37C 100(7) . . ?
H37B C37 H37C 91(5) . . ?
C43 C42 C47 118.3(5) . . ?
C43 C42 C30 119.9(4) . . ?
C47 C42 C30 121.8(5) . . ?
C42 C43 C44 122.3(6) . . ?
C42 C43 H43A 118.9 . . ?
C44 C43 H43A 118.9 . . ?
C43 C44 C45 118.8(7) . . ?
C43 C44 H44A 120.6 . . ?
C45 C44 H44A 120.6 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C46 C47 C42 118.2(6) . . ?
C46 C47 C48 118.3(6) . . ?
C42 C47 C48 123.5(6) . . ?
O3 C48 O2 120.0(8) . . ?
O3 C48 C47 120.1(8) . . ?
O2 C48 C47 119.8(7) . . ?
C49 O4 H4 109.5 . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 N2 C38 C39 87.3(8) . . . . ?
C34 N3 C40 C41 82.0(12) . . . . ?
Zn1 S1 C1 C2 2.8(5) . . . . ?
Zn1 S1 C1 S3 -176.1(2) . . . . ?
C3 S3 C1 C2 -2.5(4) . . . . ?
C3 S3 C1 S1 176.6(3) . . . . ?
S1 C1 C2 S2 1.1(7) . . . . ?
S3 C1 C2 S2 -179.9(3) . . . . ?
S1 C1 C2 S4 -177.7(3) . . . . ?
S3 C1 C2 S4 1.3(5) . . . . ?
Zn1 S2 C2 C1 -4.2(5) . . . . ?
Zn1 S2 C2 S4 174.5(3) . . . . ?
C3 S4 C2 C1 0.6(5) . . . . ?
C3 S4 C2 S2 -178.3(3) . . . . ?
C2 S4 C3 S5 179.1(3) . . . . ?
C2 S4 C3 S3 -2.2(3) . . . . ?
C1 S3 C3 S5 -178.6(3) . . . . ?
C1 S3 C3 S4 2.8(3) . . . . ?
Zn1 S7 C4 C5 -5.1(5) . . . . ?
Zn1 S7 C4 S8 176.0(3) . . . . ?
C6 S8 C4 C5 -1.8(5) . . . . ?
C6 S8 C4 S7 177.3(3) . . . . ?
S7 C4 C5 S6 0.5(8) . . . . ?
S8 C4 C5 S6 179.5(3) . . . . ?
S7 C4 C5 S9 -177.9(3) . . . . ?
S8 C4 C5 S9 1.1(6) . . . . ?
Zn1 S6 C5 C4 4.4(5) . . . . ?
Zn1 S6 C5 S9 -177.2(3) . . . . ?
C6 S9 C5 C4 0.2(5) . . . . ?
C6 S9 C5 S6 -178.3(3) . . . . ?
C5 S9 C6 S10 178.9(4) . . . . ?
C5 S9 C6 S8 -1.4(4) . . . . ?
C4 S8 C6 S10 -178.4(4) . . . . ?
C4 S8 C6 S9 1.9(4) . . . . ?
C19 N1 C7 C8 61.8(7) . . . . ?
C15 N1 C7 C8 -178.2(6) . . . . ?
C11 N1 C7 C8 -57.5(7) . . . . ?
N1 C7 C8 C9 166.4(5) . . . . ?
C7 C8 C9 C10 -78.2(9) . . . . ?
C19 N1 C11 C12 -178.1(6) . . . . ?
C15 N1 C11 C12 60.3(7) . . . . ?
C7 N1 C11 C12 -55.4(7) . . . . ?
N1 C11 C12 C13 171.3(5) . . . . ?
C11 C12 C13 C14 -176.5(7) . . . . ?
C19 N1 C15 C16 -55.4(7) . . . . ?
C11 N1 C15 C16 63.7(7) . . . . ?
C7 N1 C15 C16 -176.5(5) . . . . ?
N1 C15 C16 C17 -165.5(8) . . . . ?
C15 C16 C17 C18 -73.6(14) . . . . ?
C15 C16 C17 C18' 27(3) . . . . ?
C15 N1 C19 C20 -60.8(6) . . . . ?
C11 N1 C19 C20 176.8(5) . . . . ?
C7 N1 C19 C20 55.2(6) . . . . ?
N1 C19 C20 C21 170.9(5) . . . . ?
C19 C20 C21 C22 171.4(7) . . . . ?
C19 C20 C21 C22' -96(4) . . . . ?
C36 O1 C23 C24 -179.8(4) . . . . ?
C36 O1 C23 C28 -1.5(6) . . . . ?
O1 C23 C24 C25 179.0(4) . . . . ?
C28 C23 C24 C25 0.7(7) . . . . ?
C38 N2 C25 C24 0.5(9) . . . . ?
C38 N2 C25 C26 -179.7(6) . . . . ?
C23 C24 C25 N2 -179.2(5) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
N2 C25 C26 C27 178.3(4) . . . . ?
C24 C25 C26 C27 -1.8(7) . . . . ?
N2 C25 C26 C29 -1.2(7) . . . . ?
C24 C25 C26 C29 178.6(5) . . . . ?
C25 C26 C27 C28 1.2(7) . . . . ?
C29 C26 C27 C28 -179.2(5) . . . . ?
C26 C27 C28 C30 -177.6(4) . . . . ?
C26 C27 C28 C23 0.3(7) . . . . ?
C24 C23 C28 C27 -1.3(7) . . . . ?
O1 C23 C28 C27 -179.5(4) . . . . ?
C24 C23 C28 C30 176.7(4) . . . . ?
O1 C23 C28 C30 -1.4(6) . . . . ?
C27 C28 C30 C31 -178.3(4) . . . . ?
C23 C28 C30 C31 3.9(6) . . . . ?
C27 C28 C30 C42 1.2(7) . . . . ?
C23 C28 C30 C42 -176.7(4) . . . . ?
C28 C30 C31 C32 175.7(4) . . . . ?
C42 C30 C31 C32 -3.8(7) . . . . ?
C28 C30 C31 C36 -3.3(7) . . . . ?
C42 C30 C31 C36 177.2(4) . . . . ?
C30 C31 C32 C33 -179.9(5) . . . . ?
C36 C31 C32 C33 -0.9(7) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C31 C32 C33 C37 -179.8(6) . . . . ?
C40 N3 C34 C35 -10.3(10) . . . . ?
C40 N3 C34 C33 167.6(7) . . . . ?
C32 C33 C34 N3 -178.4(5) . . . . ?
C37 C33 C34 N3 1.6(9) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C37 C33 C34 C35 179.6(6) . . . . ?
N3 C34 C35 C36 179.5(5) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 O1 178.4(4) . . . . ?
C34 C35 C36 C31 -2.3(8) . . . . ?
C23 O1 C36 C35 -178.6(4) . . . . ?
C23 O1 C36 C31 2.1(6) . . . . ?
C30 C31 C36 C35 -178.9(4) . . . . ?
C32 C31 C36 C35 2.0(7) . . . . ?
C30 C31 C36 O1 0.3(7) . . . . ?
C32 C31 C36 O1 -178.8(4) . . . . ?
C31 C30 C42 C43 109.0(6) . . . . ?
C28 C30 C42 C43 -70.5(6) . . . . ?
C31 C30 C42 C47 -69.7(6) . . . . ?
C28 C30 C42 C47 110.8(5) . . . . ?
C47 C42 C43 C44 2.0(9) . . . . ?
C30 C42 C43 C44 -176.7(6) . . . . ?
C42 C43 C44 C45 -2.5(11) . . . . ?
C46 C45 C44 C43 3.3(13) . . . . ?
C44 C45 C46 C47 -3.6(13) . . . . ?
C45 C46 C47 C42 3.1(11) . . . . ?
C45 C46 C47 C48 -177.8(8) . . . . ?
C43 C42 C47 C46 -2.2(8) . . . . ?
C30 C42 C47 C46 176.5(5) . . . . ?
C43 C42 C47 C48 178.6(7) . . . . ?
C30 C42 C47 C48 -2.6(9) . . . . ?
C46 C47 C48 O3 -19.1(12) . . . . ?
C42 C47 C48 O3 160.1(8) . . . . ?
C46 C47 C48 O2 157.4(7) . . . . ?
C42 C47 C48 O2 -23.5(11) . . . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.106

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Wendy-Exp13
_database_code_depnum_ccdc_archive 'CCDC 2479924'
loop_
_audit_author_name
_audit_author_address
'NG Chun Fai'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H33 N2 Ni O4 S10'
_chemical_formula_weight         912.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.480(5)
_cell_length_b                   13.227(5)
_cell_length_c                   14.218(5)
_cell_angle_alpha                101.118(12)
_cell_angle_beta                 97.148(13)
_cell_angle_gamma                98.529(14)
_cell_volume                     2068.8(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    401
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      25.250

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   0.751
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58888
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7491
_reflns_number_gt                5911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+1.4715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7491
_refine_ls_number_parameters     469
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.000000 0.000000 0.500000 0.0715(2) Uani 1 2 d S . P . .
Ni2 Ni 1.000000 1.000000 1.000000 0.05114(16) Uani 1 2 d S . P . .
S1 S 0.64001(14) 0.36259(12) 0.68136(10) 0.1117(4) Uani 1 1 d . . . . .
S4 S 0.96449(10) 0.14526(8) 0.46499(8) 0.0803(3) Uani 1 1 d . . . . .
S5 S 0.88394(10) 0.00476(9) 0.60938(9) 0.0876(3) Uani 1 1 d . . . . .
S6 S 0.53824(10) 0.78081(8) 0.60065(7) 0.0764(3) Uani 1 1 d . . . . .
S7 S 0.63926(8) 0.93987(7) 0.78138(7) 0.0687(2) Uani 1 1 d . . . . .
S8 S 0.77231(9) 0.77815(7) 0.71509(7) 0.0658(2) Uani 1 1 d . . . . .
S9 S 0.97395(8) 0.86373(6) 0.88299(6) 0.0607(2) Uani 1 1 d . . . . .
S11 S 0.83033(8) 1.04130(6) 0.95383(7) 0.0631(2) Uani 1 1 d . . . . .
O1 O 0.08102(18) 0.18263(15) 0.81600(15) 0.0532(5) Uani 1 1 d . . . . .
O2 O 0.3752(2) 0.4270(2) 0.84563(16) 0.0835(8) Uani 1 1 d . . . . .
O3 O 0.5077(3) 0.5454(2) 0.80875(19) 0.1020(11) Uani 1 1 d . . . . .
H3A H 0.540579 0.547705 0.863941 0.153 Uiso 1 1 calc R U . . .
O4 O 0.6557(3) 0.5890(2) 0.96908(18) 0.0915(9) Uani 1 1 d . . . . .
H4A H 0.631747 0.582928 1.020038 0.137 Uiso 1 1 calc R U . . .
N1 N 0.3031(2) -0.07880(19) 0.7102(2) 0.0591(7) Uani 1 1 d . . . . .
H1 H 0.355724 -0.098298 0.675952 0.071 Uiso 1 1 calc R U . . .
N2 N -0.1616(3) 0.4221(3) 0.9321(3) 0.0841(10) Uani 1 1 d . . . . .
H2 H -0.184045 0.481155 0.931084 0.101 Uiso 1 1 calc R U . . .
C1 C 0.4107(3) 0.4744(2) 0.7879(2) 0.0565(8) Uani 1 1 d . . . . .
S2 S 0.73373(10) 0.16540(9) 0.67972(8) 0.0882(3) Uani 1 1 d . U . . .
S3 S 0.80909(11) 0.29501(9) 0.54903(8) 0.0882(3) Uani 1 1 d . . . . .
C2 C 0.3514(3) 0.4600(2) 0.68656(19) 0.0458(6) Uani 1 1 d . . . . .
C12 C -0.0786(3) 0.3959(3) 0.8765(3) 0.0627(8) Uani 1 1 d . . . . .
C13 C -0.0380(3) 0.3007(2) 0.8732(2) 0.0591(8) Uani 1 1 d . . . . .
H13 H -0.068321 0.253864 0.908953 0.071 Uiso 1 1 calc R U . . .
C14 C 0.0471(3) 0.2771(2) 0.8164(2) 0.0496(7) Uani 1 1 d . . . . .
C15 C -0.0775(4) 0.5687(3) 0.8210(3) 0.0881(12) Uani 1 1 d . . . . .
H15A H -0.036441 0.607309 0.780578 0.132 Uiso 1 1 calc R U . . .
H15B H -0.063832 0.609535 0.886186 0.132 Uiso 1 1 calc R U . . .
H15C H -0.161472 0.553746 0.796694 0.132 Uiso 1 1 calc R U . . .
C16 C 0.2189(2) 0.2178(2) 0.7059(2) 0.0446(6) Uani 1 1 d . . . . .
C17 C 0.1640(3) 0.1510(2) 0.7610(2) 0.0461(6) Uani 1 1 d . . . . .
C18 C 0.1904(3) 0.0537(2) 0.7642(2) 0.0516(7) Uani 1 1 d . . . . .
H18 H 0.153166 0.013287 0.802329 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2744(3) 0.0159(2) 0.7089(2) 0.0474(7) Uani 1 1 d . . . . .
C20 C 0.3302(3) 0.0793(2) 0.6493(2) 0.0479(7) Uani 1 1 d . . . . .
C21 C 0.3032(3) 0.1763(2) 0.6501(2) 0.0495(7) Uani 1 1 d . . . . .
H21 H 0.341190 0.217389 0.612819 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4145(3) 0.0367(3) 0.5860(2) 0.0615(8) Uani 1 1 d . . . . .
H22A H 0.374569 -0.027464 0.542783 0.092 Uiso 1 1 calc R U . . .
H22B H 0.482124 0.023618 0.625839 0.092 Uiso 1 1 calc R U . . .
H22C H 0.440824 0.086670 0.548884 0.092 Uiso 1 1 calc R U . . .
C23 C 0.2507(4) -0.1511(3) 0.7662(3) 0.0879(13) Uani 1 1 d . . . . .
H23A H 0.272824 -0.119049 0.834728 0.105 Uiso 1 1 calc R U . . .
H23B H 0.164519 -0.160876 0.750754 0.105 Uiso 1 1 calc R U . . .
C24 C 0.2856(6) -0.2510(4) 0.7495(5) 0.152(3) Uani 1 1 d . . . . .
H24A H 0.266374 -0.282775 0.681495 0.228 Uiso 1 1 calc R U . . .
H24B H 0.243886 -0.294697 0.785649 0.228 Uiso 1 1 calc R U . . .
H24C H 0.369927 -0.243000 0.769902 0.228 Uiso 1 1 calc R U . . .
C25 C -0.2174(4) 0.3573(4) 0.9950(4) 0.1054(16) Uani 1 1 d . . . . .
H25A H -0.160819 0.317088 1.019272 0.127 Uiso 1 1 calc R U . . .
H25B H -0.238446 0.402483 1.050151 0.127 Uiso 1 1 calc R U . . .
C26 C -0.3181(6) 0.2903(6) 0.9431(5) 0.167(3) Uani 1 1 d . . . . .
H26A H -0.375074 0.330270 0.920951 0.251 Uiso 1 1 calc R U . . .
H26B H -0.352304 0.247968 0.983940 0.251 Uiso 1 1 calc R U . . .
H26C H -0.297201 0.245983 0.888241 0.251 Uiso 1 1 calc R U . . .
C27 C 0.7229(4) 0.2799(3) 0.6395(3) 0.0808(11) Uani 1 1 d . . . . .
C28 C 0.8338(3) 0.1197(3) 0.6057(3) 0.0721(9) Uani 1 1 d . U . . .
C29 C 0.8690(3) 0.1812(3) 0.5439(3) 0.0733(10) Uani 1 1 d . . . . .
C30 C 0.6444(3) 0.8297(2) 0.6941(2) 0.0598(8) Uani 1 1 d . . . . .
C31 C 0.7758(3) 0.9460(2) 0.8513(2) 0.0556(7) Uani 1 1 d . . . . .
C32 C 0.8385(3) 0.8695(2) 0.8201(2) 0.0544(7) Uani 1 1 d . . . . .
C33 C 0.6341(5) 0.7718(4) 1.0028(4) 0.1197(17) Uani 1 1 d . . . . .
H33A H 0.679469 0.841138 1.013291 0.180 Uiso 1 1 calc R U . . .
H33B H 0.604937 0.761777 1.061384 0.180 Uiso 1 1 calc R U . . .
H33C H 0.567990 0.762739 0.951680 0.180 Uiso 1 1 calc R U . . .
C34 C 0.7089(4) 0.6964(4) 0.9761(4) 0.0998(14) Uani 1 1 d . . . . .
H34A H 0.781118 0.713151 1.023519 0.120 Uiso 1 1 calc R U . . .
H34B H 0.731763 0.703297 0.913885 0.120 Uiso 1 1 calc R U . . .
C3 C 0.4012(3) 0.5199(2) 0.6258(2) 0.0564(8) Uani 1 1 d . . . . .
H3 H 0.471945 0.567158 0.649539 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3482(3) 0.5104(3) 0.5326(2) 0.0627(9) Uani 1 1 d . . . . .
H4 H 0.382899 0.550462 0.492945 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2441(4) 0.4421(3) 0.4979(2) 0.0724(10) Uani 1 1 d . . . . .
H5 H 0.206472 0.436586 0.434815 0.087 Uiso 1 1 calc R U . . .
C6 C 0.1938(3) 0.3804(3) 0.5562(2) 0.0685(9) Uani 1 1 d . . . . .
H6 H 0.123347 0.333018 0.531178 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2463(3) 0.3882(2) 0.6505(2) 0.0466(7) Uani 1 1 d . . . . .
C8 C 0.1884(3) 0.3166(2) 0.70853(19) 0.0454(6) Uani 1 1 d . . . . .
C9 C 0.0989(3) 0.3458(2) 0.7620(2) 0.0481(7) Uani 1 1 d . . . . .
C10 C 0.0546(3) 0.4414(2) 0.7671(2) 0.0566(8) Uani 1 1 d . . . . .
H10 H 0.086349 0.488812 0.732440 0.068 Uiso 1 1 calc R U . . .
C11 C -0.0315(3) 0.4672(2) 0.8201(2) 0.0601(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S4 2.1578(12) . ?
Ni1 S4 2.1578(12) 2_756 ?
Ni1 S5 2.1680(14) 2_756 ?
Ni1 S5 2.1680(13) . ?
Ni2 S11 2.1585(11) . ?
Ni2 S11 2.1586(11) 2_777 ?
Ni2 S9 2.1600(10) . ?
Ni2 S9 2.1601(10) 2_777 ?
S1 C27 1.629(5) . ?
S4 C29 1.715(4) . ?
S5 C28 1.711(4) . ?
S6 C30 1.643(4) . ?
S7 C31 1.731(3) . ?
S7 C30 1.737(4) . ?
S8 C30 1.725(4) . ?
S8 C32 1.737(3) . ?
S9 C32 1.714(3) . ?
S11 C31 1.714(3) . ?
O1 C14 1.363(3) . ?
O1 C17 1.368(3) . ?
O2 C1 1.199(4) . ?
O3 C1 1.308(4) . ?
O3 H3A 0.8200 . ?
O4 C34 1.440(5) . ?
O4 H4A 0.8200 . ?
N1 C19 1.344(4) . ?
N1 C23 1.467(4) . ?
N1 H1 0.8600 . ?
N2 C12 1.354(4) . ?
N2 C25 1.490(5) . ?
N2 H2 0.8600 . ?
C1 C2 1.479(4) . ?
S2 C27 1.735(4) . ?
S2 C28 1.747(4) . ?
S3 C29 1.739(4) . ?
S3 C27 1.741(4) . ?
C2 C7 1.393(4) . ?
C2 C3 1.397(4) . ?
C12 C13 1.401(5) . ?
C12 C11 1.440(5) . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 C9 1.416(4) . ?
C15 C11 1.513(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C8 1.397(4) . ?
C16 C17 1.420(4) . ?
C16 C21 1.431(4) . ?
C17 C18 1.373(4) . ?
C18 C19 1.406(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.444(4) . ?
C20 C21 1.362(4) . ?
C20 C22 1.499(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.422(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.378(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 C29 1.366(5) . ?
C31 C32 1.364(4) . ?
C33 C34 1.436(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.506(4) . ?
C8 C9 1.408(4) . ?
C9 C10 1.424(4) . ?
C10 C11 1.359(4) . ?
C10 H10 0.9300 . ?

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
S4 Ni1 S4 180.0 . 2_756 ?
S4 Ni1 S5 86.32(4) . 2_756 ?
S4 Ni1 S5 93.68(4) 2_756 2_756 ?
S4 Ni1 S5 93.68(4) . . ?
S4 Ni1 S5 86.32(4) 2_756 . ?
S5 Ni1 S5 180.0 2_756 . ?
S11 Ni2 S11 180.00(4) . 2_777 ?
S11 Ni2 S9 93.53(4) . . ?
S11 Ni2 S9 86.47(4) 2_777 . ?
S11 Ni2 S9 86.47(4) . 2_777 ?
S11 Ni2 S9 93.53(4) 2_777 2_777 ?
S9 Ni2 S9 180.00(4) . 2_777 ?
C29 S4 Ni1 101.86(12) . . ?
C28 S5 Ni1 101.45(14) . . ?
C31 S7 C30 97.39(16) . . ?
C30 S8 C32 97.26(16) . . ?
C32 S9 Ni2 101.86(11) . . ?
C31 S11 Ni2 101.90(11) . . ?
C14 O1 C17 120.6(2) . . ?
C1 O3 H3A 109.5 . . ?
C34 O4 H4A 109.5 . . ?
C19 N1 C23 124.4(3) . . ?
C19 N1 H1 117.8 . . ?
C23 N1 H1 117.8 . . ?
C12 N2 C25 125.5(3) . . ?
C12 N2 H2 117.2 . . ?
C25 N2 H2 117.2 . . ?
O2 C1 O3 122.9(3) . . ?
O2 C1 C2 124.6(3) . . ?
O3 C1 C2 112.5(3) . . ?
C27 S2 C28 98.0(2) . . ?
C29 S3 C27 98.03(19) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.2(2) . . ?
C3 C2 C1 119.5(3) . . ?
N2 C12 C13 120.9(3) . . ?
N2 C12 C11 119.4(3) . . ?
C13 C12 C11 119.7(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O1 C14 C13 115.9(3) . . ?
O1 C14 C9 120.9(3) . . ?
C13 C14 C9 123.2(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 119.7(3) . . ?
C8 C16 C21 124.7(2) . . ?
C17 C16 C21 115.6(3) . . ?
O1 C17 C18 116.1(2) . . ?
O1 C17 C16 120.4(2) . . ?
C18 C17 C16 123.5(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N1 C19 C18 121.1(3) . . ?
N1 C19 C20 119.4(3) . . ?
C18 C19 C20 119.5(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C22 121.2(3) . . ?
C19 C20 C22 119.6(3) . . ?
C20 C21 C16 122.9(3) . . ?
C20 C21 H21 118.6 . . ?
C16 C21 H21 118.6 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 114.8(4) . . ?
C24 C23 H23A 108.6 . . ?
N1 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N1 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 110.2(5) . . ?
C26 C25 H25A 109.6 . . ?
N2 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
N2 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S1 C27 S2 123.4(3) . . ?
S1 C27 S3 124.3(2) . . ?
S2 C27 S3 112.3(3) . . ?
C29 C28 S5 121.8(3) . . ?
C29 C28 S2 115.8(3) . . ?
S5 C28 S2 122.4(2) . . ?
C28 C29 S4 121.2(3) . . ?
C28 C29 S3 116.0(3) . . ?
S4 C29 S3 122.9(2) . . ?
S6 C30 S8 123.8(2) . . ?
S6 C30 S7 123.0(2) . . ?
S8 C30 S7 113.16(19) . . ?
C32 C31 S11 121.3(3) . . ?
C32 C31 S7 115.9(3) . . ?
S11 C31 S7 122.75(19) . . ?
C31 C32 S9 121.3(3) . . ?
C31 C32 S8 116.3(3) . . ?
S9 C32 S8 122.40(18) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 O4 115.1(4) . . ?
C33 C34 H34A 108.5 . . ?
O4 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
O4 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 118.4(3) . . ?
C6 C7 C8 118.2(3) . . ?
C2 C7 C8 123.4(2) . . ?
C16 C8 C9 119.1(2) . . ?
C16 C8 C7 120.1(3) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C14 119.3(3) . . ?
C8 C9 C10 125.2(3) . . ?
C14 C9 C10 115.5(3) . . ?
C11 C10 C9 123.5(3) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 C15 121.3(3) . . ?
C12 C11 C15 120.0(3) . . ?

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
O2 C1 C2 C7 0.3(5) . . . . ?
O3 C1 C2 C7 -179.7(3) . . . . ?
O2 C1 C2 C3 179.9(3) . . . . ?
O3 C1 C2 C3 -0.1(4) . . . . ?
C25 N2 C12 C13 0.6(6) . . . . ?
C25 N2 C12 C11 -179.3(4) . . . . ?
N2 C12 C13 C14 -179.5(3) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C17 O1 C14 C13 179.1(3) . . . . ?
C17 O1 C14 C9 -1.5(4) . . . . ?
C12 C13 C14 O1 -179.2(3) . . . . ?
C12 C13 C14 C9 1.5(5) . . . . ?
C14 O1 C17 C18 -178.8(3) . . . . ?
C14 O1 C17 C16 2.0(4) . . . . ?
C8 C16 C17 O1 0.4(4) . . . . ?
C21 C16 C17 O1 -179.2(2) . . . . ?
C8 C16 C17 C18 -178.7(3) . . . . ?
C21 C16 C17 C18 1.7(4) . . . . ?
O1 C17 C18 C19 179.6(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C23 N1 C19 C18 0.9(5) . . . . ?
C23 N1 C19 C20 -178.6(3) . . . . ?
C17 C18 C19 N1 179.8(3) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
N1 C19 C20 C21 -178.3(3) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
N1 C19 C20 C22 3.0(4) . . . . ?
C18 C19 C20 C22 -176.5(3) . . . . ?
C19 C20 C21 C16 -1.8(4) . . . . ?
C22 C20 C21 C16 176.9(3) . . . . ?
C8 C16 C21 C20 -179.8(3) . . . . ?
C17 C16 C21 C20 -0.1(4) . . . . ?
C19 N1 C23 C24 174.2(5) . . . . ?
C12 N2 C25 C26 -89.3(6) . . . . ?
C28 S2 C27 S1 -179.9(3) . . . . ?
C28 S2 C27 S3 0.7(2) . . . . ?
C29 S3 C27 S1 180.0(3) . . . . ?
C29 S3 C27 S2 -0.7(3) . . . . ?
Ni1 S5 C28 C29 0.1(3) . . . . ?
Ni1 S5 C28 S2 179.57(19) . . . . ?
C27 S2 C28 C29 -0.5(3) . . . . ?
C27 S2 C28 S5 179.9(2) . . . . ?
S5 C28 C29 S4 0.9(5) . . . . ?
S2 C28 C29 S4 -178.62(19) . . . . ?
S5 C28 C29 S3 179.69(19) . . . . ?
S2 C28 C29 S3 0.2(4) . . . . ?
Ni1 S4 C29 C28 -1.3(3) . . . . ?
Ni1 S4 C29 S3 179.97(19) . . . . ?
C27 S3 C29 C28 0.3(3) . . . . ?
C27 S3 C29 S4 179.1(2) . . . . ?
C32 S8 C30 S6 178.7(2) . . . . ?
C32 S8 C30 S7 -0.7(2) . . . . ?
C31 S7 C30 S6 -178.6(2) . . . . ?
C31 S7 C30 S8 0.8(2) . . . . ?
Ni2 S11 C31 C32 0.6(3) . . . . ?
Ni2 S11 C31 S7 -179.60(16) . . . . ?
C30 S7 C31 C32 -0.6(3) . . . . ?
C30 S7 C31 S11 179.6(2) . . . . ?
S11 C31 C32 S9 1.0(4) . . . . ?
S7 C31 C32 S9 -178.78(16) . . . . ?
S11 C31 C32 S8 -179.97(16) . . . . ?
S7 C31 C32 S8 0.3(3) . . . . ?
Ni2 S9 C32 C31 -2.0(3) . . . . ?
Ni2 S9 C32 S8 179.00(16) . . . . ?
C30 S8 C32 C31 0.3(3) . . . . ?
C30 S8 C32 S9 179.30(19) . . . . ?
C7 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C4 -178.7(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C3 C2 C7 C6 -1.3(4) . . . . ?
C1 C2 C7 C6 178.3(3) . . . . ?
C3 C2 C7 C8 177.2(3) . . . . ?
C1 C2 C7 C8 -3.2(4) . . . . ?
C17 C16 C8 C9 -3.3(4) . . . . ?
C21 C16 C8 C9 176.3(3) . . . . ?
C17 C16 C8 C7 179.9(3) . . . . ?
C21 C16 C8 C7 -0.5(4) . . . . ?
C6 C7 C8 C16 88.7(4) . . . . ?
C2 C7 C8 C16 -89.9(3) . . . . ?
C6 C7 C8 C9 -88.1(4) . . . . ?
C2 C7 C8 C9 93.4(4) . . . . ?
C16 C8 C9 C14 3.8(4) . . . . ?
C7 C8 C9 C14 -179.4(3) . . . . ?
C16 C8 C9 C10 -176.7(3) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
O1 C14 C9 C8 -1.4(4) . . . . ?
C13 C14 C9 C8 177.8(3) . . . . ?
O1 C14 C9 C10 179.0(3) . . . . ?
C13 C14 C9 C10 -1.7(5) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C14 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 1.9(5) . . . . ?
C9 C10 C11 C15 -178.4(3) . . . . ?
N2 C12 C11 C10 177.8(3) . . . . ?
C13 C12 C11 C10 -2.1(5) . . . . ?
N2 C12 C11 C15 -1.9(5) . . . . ?
C13 C12 C11 C15 178.2(4) . . . . ?

_refine_diff_density_max         0.600
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.049



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e86tYf
_database_code_depnum_ccdc_archive 'CCDC 2479923'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H58 N4 O6 Pd S10'
_chemical_formula_weight         1382.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5454(17)
_cell_length_b                   12.1683(19)
_cell_length_c                   12.7456(19)
_cell_angle_alpha                85.850(5)
_cell_angle_beta                 64.210(5)
_cell_angle_gamma                88.366(5)
_cell_volume                     1608.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3399
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51298
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.363
_diffrn_reflns_theta_max         27.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7679
_reflns_number_gt                6021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+1.0755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7679
_refine_ls_number_parameters     404
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.0000 0.0000 0.5000 0.05266(12) Uani 1 2 d S . P . .
S1 S 0.15464(8) 0.13449(6) 0.46080(7) 0.05618(19) Uani 1 1 d . . . . .
S2 S 0.06913(8) -0.01962(6) 0.30268(8) 0.0601(2) Uani 1 1 d . . . . .
S3 S 0.36525(9) 0.22120(7) 0.22956(7) 0.0628(2) Uani 1 1 d . . . . .
S4 S 0.29208(10) 0.08513(7) 0.09427(8) 0.0682(2) Uani 1 1 d . . . . .
S5 S 0.52431(14) 0.22668(10) -0.02874(9) 0.0947(4) Uani 1 1 d . . . . .
O1 O 0.61141(19) 0.61136(16) 0.54028(15) 0.0501(5) Uani 1 1 d . . . . .
O2 O 0.8772(3) 0.7080(2) 0.1934(2) 0.0859(8) Uani 1 1 d . . . . .
N1 N 0.8730(3) 0.3083(2) 0.5510(2) 0.0631(7) Uani 1 1 d . . . . .
N2 N 0.3447(2) 0.9178(2) 0.5563(2) 0.0565(6) Uani 1 1 d . . . . .
C1 C 0.2302(3) 0.1380(2) 0.3090(3) 0.0535(7) Uani 1 1 d . . . . .
C2 C 0.1953(3) 0.0734(2) 0.2453(3) 0.0535(7) Uani 1 1 d . . . . .
C3 C 0.4013(4) 0.1802(3) 0.0909(3) 0.0675(9) Uani 1 1 d . . . . .
C4 C 0.6903(2) 0.5277(2) 0.4831(2) 0.0437(6) Uani 1 1 d . . . . .
C5 C 0.7395(3) 0.4625(2) 0.5462(2) 0.0511(6) Uani 1 1 d . . . . .
H5A H 0.7184 0.4757 0.6234 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8222(3) 0.3754(2) 0.4928(2) 0.0500(6) Uani 1 1 d . . . . .
C7 C 0.8536(3) 0.3559(2) 0.3735(2) 0.0484(6) Uani 1 1 d . . . . .
C8 C 0.8021(3) 0.4225(2) 0.3149(2) 0.0468(6) Uani 1 1 d . . . . .
H8A H 0.8225 0.4095 0.2378 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7180(2) 0.5115(2) 0.3663(2) 0.0422(5) Uani 1 1 d . . . . .
C10 C 0.6647(2) 0.5824(2) 0.3076(2) 0.0406(5) Uani 1 1 d . . . . .
C11 C 0.5816(2) 0.6664(2) 0.3680(2) 0.0406(5) Uani 1 1 d . . . . .
C12 C 0.5195(3) 0.7417(2) 0.3178(2) 0.0435(5) Uani 1 1 d . . . . .
H12A H 0.5331 0.7348 0.2412 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4412(3) 0.8233(2) 0.3783(2) 0.0450(6) Uani 1 1 d . . . . .
C14 C 0.4203(3) 0.8351(2) 0.4968(2) 0.0476(6) Uani 1 1 d . . . . .
C15 C 0.4798(3) 0.7617(2) 0.5484(2) 0.0496(6) Uani 1 1 d . . . . .
H15A H 0.4668 0.7683 0.6250 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5574(2) 0.6801(2) 0.4842(2) 0.0426(5) Uani 1 1 d . . . . .
C17 C 0.8543(4) 0.3226(3) 0.6708(3) 0.0704(9) Uani 1 1 d . . . . .
H17A H 0.8717 0.2536 0.7043 0.084 Uiso 1 1 calc R U . . .
H17B H 0.7656 0.3425 0.7181 0.084 Uiso 1 1 calc R U . . .
C18 C 0.9406(4) 0.4094(4) 0.6725(4) 0.0917(12) Uani 1 1 d . . . . .
H18A H 0.9267 0.4173 0.7515 0.138 Uiso 1 1 calc R U . . .
H18B H 1.0285 0.3892 0.6267 0.138 Uiso 1 1 calc R U . . .
H18C H 0.9226 0.4780 0.6405 0.138 Uiso 1 1 calc R U . . .
C19 C 0.9433(3) 0.2640(3) 0.3159(3) 0.0654(9) Uani 1 1 d . . . . .
H19A H 0.9697 0.2261 0.3707 0.098 Uiso 1 1 calc R U . . .
H19B H 0.9000 0.2133 0.2905 0.098 Uiso 1 1 calc R U . . .
H19C H 1.0175 0.2938 0.2498 0.098 Uiso 1 1 calc R U . . .
C20 C 0.3791(3) 0.9021(2) 0.3221(3) 0.0573(7) Uani 1 1 d . . . . .
H20A H 0.3276 0.9538 0.3771 0.086 Uiso 1 1 calc R U . . .
H20B H 0.4445 0.9410 0.2553 0.086 Uiso 1 1 calc R U . . .
H20C H 0.3256 0.8618 0.2978 0.086 Uiso 1 1 calc R U . . .
C21 C 0.3256(4) 0.9396(3) 0.6740(3) 0.0677(9) Uani 1 1 d . . . . .
H21A H 0.4087 0.9477 0.6746 0.081 Uiso 1 1 calc R U . . .
H21B H 0.2817 0.8775 0.7275 0.081 Uiso 1 1 calc R U . . .
C22 C 0.2485(4) 1.0418(3) 0.7146(3) 0.0726(9) Uani 1 1 d . . . . .
H22A H 0.2377 1.0538 0.7919 0.109 Uiso 1 1 calc R U . . .
H22B H 0.2926 1.1037 0.6625 0.109 Uiso 1 1 calc R U . . .
H22C H 0.1657 1.0335 0.7154 0.109 Uiso 1 1 calc R U . . .
C23 C 0.6880(3) 0.5645(2) 0.1859(2) 0.0443(6) Uani 1 1 d . . . . .
C24 C 0.6044(3) 0.4959(3) 0.1706(3) 0.0588(7) Uani 1 1 d . . . . .
H24A H 0.5387 0.4611 0.2358 0.071 Uiso 1 1 calc R U . . .
C25 C 0.6158(4) 0.4776(3) 0.0611(3) 0.0731(10) Uani 1 1 d . . . . .
H25A H 0.5578 0.4315 0.0529 0.088 Uiso 1 1 calc R U . . .
C26 C 0.7121(4) 0.5273(4) -0.0347(3) 0.0839(12) Uani 1 1 d . . . . .
H26A H 0.7201 0.5152 -0.1088 0.101 Uiso 1 1 calc R U . . .
C27 C 0.7979(4) 0.5955(4) -0.0222(3) 0.0846(12) Uani 1 1 d . . . . .
H27A H 0.8634 0.6294 -0.0883 0.102 Uiso 1 1 calc R U . . .
C28 C 0.7880(3) 0.6143(3) 0.0877(3) 0.0608(8) Uani 1 1 d . . . . .
C29 C 0.8798(4) 0.6872(4) 0.1035(3) 0.0840(11) Uani 1 1 d D . . . .
O3 O 0.9473(7) 0.7543(7) 0.0025(4) 0.091(2) Uani 0.583(12) 1 d D . P A 1
C30 C 1.0362(9) 0.8321(9) 0.0073(13) 0.100(4) Uani 0.583(12) 1 d D . P A 1
H30A H 0.9980 0.8639 0.0826 0.120 Uiso 0.583(12) 1 calc R U P A 1
H30B H 1.0512 0.8913 -0.0524 0.120 Uiso 0.583(12) 1 calc R U P A 1
C31 C 1.1632(11) 0.7804(12) -0.0106(13) 0.133(5) Uani 0.583(12) 1 d D U P A 1
H31A H 1.2189 0.8354 -0.0067 0.200 Uiso 0.583(12) 1 calc R U P A 1
H31B H 1.1492 0.7228 0.0492 0.200 Uiso 0.583(12) 1 calc R U P A 1
H31C H 1.2024 0.7502 -0.0858 0.200 Uiso 0.583(12) 1 calc R U P A 1
O3' O 1.0010(8) 0.6849(10) 0.0009(6) 0.086(3) Uani 0.417(12) 1 d D . P A 2
C31' C 1.081(2) 0.8662(12) 0.002(2) 0.121(6) Uani 0.417(12) 1 d D U P A 2
H31D H 1.1525 0.9050 0.0014 0.182 Uiso 0.417(12) 1 calc R U P A 2
H31E H 1.0682 0.8907 -0.0655 0.182 Uiso 0.417(12) 1 calc R U P A 2
H31F H 1.0049 0.8805 0.0714 0.182 Uiso 0.417(12) 1 calc R U P A 2
C30' C 1.1083(13) 0.7436(11) 0.0000(16) 0.107(5) Uani 0.417(12) 1 d D U P A 2
H30C H 1.1856 0.7289 -0.0696 0.128 Uiso 0.417(12) 1 calc R U P A 2
H30D H 1.1222 0.7186 0.0676 0.128 Uiso 0.417(12) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S2 2.3126(9) 2_556 ?
Pd1 S2 2.3126(9) . ?
Pd1 S1 2.3210(9) 2_556 ?
Pd1 S1 2.3211(9) . ?
S1 C1 1.740(3) . ?
S2 C2 1.728(3) . ?
S3 C3 1.738(3) . ?
S3 C1 1.746(3) . ?
S4 C3 1.721(4) . ?
S4 C2 1.753(3) . ?
S5 C3 1.643(4) . ?
O1 C16 1.367(3) . ?
O1 C4 1.369(3) . ?
O2 C29 1.178(4) . ?
N1 C6 1.350(3) . ?
N1 C17 1.470(4) . ?
N2 C14 1.355(3) . ?
N2 C21 1.461(4) . ?
C1 C2 1.355(4) . ?
C4 C5 1.370(3) . ?
C4 C9 1.408(4) . ?
C5 C6 1.407(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.439(4) . ?
C7 C8 1.356(3) . ?
C7 C19 1.501(4) . ?
C8 C9 1.426(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.401(3) . ?
C10 C11 1.405(3) . ?
C10 C23 1.486(3) . ?
C11 C16 1.405(3) . ?
C11 C12 1.427(3) . ?
C12 C13 1.360(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.438(4) . ?
C13 C20 1.502(3) . ?
C14 C15 1.405(4) . ?
C15 C16 1.374(3) . ?
C15 H15A 0.9300 . ?
C17 C18 1.479(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.495(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.378(4) . ?
C23 C28 1.392(4) . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.357(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.378(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.391(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.488(5) . ?
C29 O3 1.394(5) . ?
C29 O3' 1.441(8) . ?
O3 C30 1.438(8) . ?
C30 C31 1.509(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3' C30' 1.443(9) . ?
C31' C30' 1.516(9) . ?
C31' H31D 0.9600 . ?
C31' H31E 0.9600 . ?
C31' H31F 0.9600 . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?

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
S2 Pd1 S2 179.999(16) 2_556 . ?
S2 Pd1 S1 91.07(3) 2_556 2_556 ?
S2 Pd1 S1 88.93(3) . 2_556 ?
S2 Pd1 S1 88.93(3) 2_556 . ?
S2 Pd1 S1 91.07(3) . . ?
S1 Pd1 S1 180.0 2_556 . ?
C1 S1 Pd1 100.18(11) . . ?
C2 S2 Pd1 100.19(10) . . ?
C3 S3 C1 98.50(16) . . ?
C3 S4 C2 98.76(16) . . ?
C16 O1 C4 119.99(19) . . ?
C6 N1 C17 124.0(2) . . ?
C14 N2 C21 122.6(2) . . ?
C2 C1 S1 123.6(3) . . ?
C2 C1 S3 115.6(2) . . ?
S1 C1 S3 120.63(17) . . ?
C1 C2 S2 124.9(3) . . ?
C1 C2 S4 115.4(3) . . ?
S2 C2 S4 119.66(17) . . ?
S5 C3 S4 124.1(2) . . ?
S5 C3 S3 124.2(2) . . ?
S4 C3 S3 111.7(2) . . ?
O1 C4 C5 116.0(2) . . ?
O1 C4 C9 121.0(2) . . ?
C5 C4 C9 123.0(2) . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
N1 C6 C5 121.8(3) . . ?
N1 C6 C7 118.5(2) . . ?
C5 C6 C7 119.7(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 C19 121.4(3) . . ?
C6 C7 C19 119.8(2) . . ?
C7 C8 C9 122.9(2) . . ?
C7 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C10 C9 C4 119.5(2) . . ?
C10 C9 C8 124.2(2) . . ?
C4 C9 C8 116.3(2) . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 C23 120.7(2) . . ?
C11 C10 C23 120.2(2) . . ?
C10 C11 C16 119.5(2) . . ?
C10 C11 C12 123.9(2) . . ?
C16 C11 C12 116.6(2) . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 H12A 118.9 . . ?
C11 C12 H12A 118.9 . . ?
C12 C13 C14 119.3(2) . . ?
C12 C13 C20 120.8(2) . . ?
C14 C13 C20 120.0(2) . . ?
N2 C14 C15 121.0(2) . . ?
N2 C14 C13 119.4(2) . . ?
C15 C14 C13 119.6(2) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
O1 C16 C15 115.9(2) . . ?
O1 C16 C11 121.0(2) . . ?
C15 C16 C11 123.1(2) . . ?
N1 C17 C18 111.0(3) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 111.5(3) . . ?
N2 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N2 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.9(3) . . ?
C24 C23 C10 117.6(3) . . ?
C28 C23 C10 123.5(3) . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C29 122.0(3) . . ?
C23 C28 C29 119.2(3) . . ?
O2 C29 O3 120.6(4) . . ?
O2 C29 O3' 120.0(5) . . ?
O2 C29 C28 126.0(3) . . ?
O3 C29 C28 110.9(4) . . ?
O3' C29 C28 108.1(4) . . ?
C29 O3 C30 116.7(7) . . ?
O3 C30 C31 112.6(11) . . ?
O3 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
O3 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 O3' C30' 118.0(9) . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
O3' C30' C31' 109.7(15) . . ?
O3' C30' H30C 109.7 . . ?
C31' C30' H30C 109.7 . . ?
O3' C30' H30D 109.7 . . ?
C31' C30' H30D 109.7 . . ?
H30C C30' H30D 108.2 . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.063

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_wendye53b
_database_code_depnum_ccdc_archive 'CCDC 2479919'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H59 N6 O6 Pd S10'
_chemical_formula_weight         1411.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0052(2)
_cell_length_b                   12.2415(3)
_cell_length_c                   17.1514(5)
_cell_angle_alpha                97.2910(10)
_cell_angle_beta                 103.4270(10)
_cell_angle_gamma                90.2760(10)
_cell_volume                     1620.58(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    812
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             727
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47446
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.463
_diffrn_reflns_theta_max         28.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7793
_reflns_number_gt                6728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.6454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7793
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd1 Pd 0.5000 0.5000 0.5000 0.05137(8) Uani 1 2 d S . P . .
S1 S 0.43553(8) 0.67749(5) 0.48395(4) 0.06468(15) Uani 1 1 d . . . . .
S2 S 0.58073(8) 0.47503(4) 0.37941(4) 0.06163(14) Uani 1 1 d . . . . .
S3 S 0.43049(10) 0.80360(5) 0.34514(5) 0.0809(2) Uani 1 1 d . . . . .
S4 S 0.56495(8) 0.62790(5) 0.25269(4) 0.06878(16) Uani 1 1 d . . . . .
S5 S 0.48440(13) 0.83887(8) 0.18478(7) 0.1040(3) Uani 1 1 d . . . . .
O1 O 0.92886(16) 0.52737(9) 0.72690(7) 0.0428(3) Uani 1 1 d . . . . .
O2 O 0.94989(15) 0.81018(10) 0.92213(8) 0.0477(3) Uani 1 1 d . . . . .
O3 O 0.85322(17) 0.97338(11) 0.96221(9) 0.0582(4) Uani 1 1 d . . . . .
C1 C 0.8878(2) 0.49864(13) 0.79496(9) 0.0377(3) Uani 1 1 d . . . . .
C2 C 0.9510(2) 0.40145(14) 0.81881(11) 0.0455(4) Uani 1 1 d . . . . .
H2A H 1.0167 0.3590 0.7891 0.055 Uiso 1 1 calc R U . . .
C3 C 0.9160(2) 0.36589(15) 0.88865(11) 0.0458(4) Uani 1 1 d . . . . .
C4 C 0.8087(2) 0.43133(15) 0.93197(10) 0.0436(4) Uani 1 1 d . . . . .
C5 C 0.7490(2) 0.52720(14) 0.90583(10) 0.0401(3) Uani 1 1 d . . . . .
H5A H 0.6812 0.5693 0.9345 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7854(2) 0.56641(13) 0.83640(9) 0.0354(3) Uani 1 1 d . . . . .
C7 C 0.73082(19) 0.66616(12) 0.80955(9) 0.0333(3) Uani 1 1 d . . . . .
C8 C 0.7807(2) 0.69707(13) 0.74170(9) 0.0348(3) Uani 1 1 d . . . . .
C9 C 0.7371(2) 0.79696(13) 0.70951(10) 0.0412(3) Uani 1 1 d . . . . .
H9A H 0.6784 0.8483 0.7368 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7767(2) 0.82153(14) 0.64067(11) 0.0452(4) Uani 1 1 d . . . . .
C11 C 0.8654(2) 0.74185(14) 0.59724(10) 0.0401(3) Uani 1 1 d . . . . .
C12 C 0.9174(2) 0.64436(14) 0.62930(10) 0.0404(3) Uani 1 1 d . . . . .
H12A H 0.9795 0.5939 0.6032 0.048 Uiso 1 1 calc R U . . .
C13 C 0.8758(2) 0.62409(12) 0.69977(9) 0.0357(3) Uani 1 1 d . . . . .
C14 C 0.7659(3) 0.3920(2) 1.00486(14) 0.0581(5) Uani 1 1 d . . . . .
C15 C 0.7261(4) 0.9281(2) 0.60902(19) 0.0698(7) Uani 1 1 d . . . . .
C16 C 0.60523(19) 0.73420(12) 0.84483(9) 0.0330(3) Uani 1 1 d . . . . .
C17 C 0.4331(2) 0.69714(15) 0.82237(11) 0.0425(4) Uani 1 1 d . . . . .
H17A H 0.4029 0.6301 0.7896 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3071(2) 0.75901(16) 0.84832(11) 0.0469(4) Uani 1 1 d . . . . .
H18A H 0.1936 0.7325 0.8340 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3490(2) 0.85942(17) 0.89513(12) 0.0504(4) Uani 1 1 d . . . . .
H19A H 0.2642 0.9014 0.9120 0.061 Uiso 1 1 calc R U . . .
C20 C 0.5185(2) 0.89737(15) 0.91693(11) 0.0462(4) Uani 1 1 d . . . . .
H20A H 0.5464 0.9661 0.9476 0.055 Uiso 1 1 calc R U . . .
C21 C 0.64857(19) 0.83494(13) 0.89400(9) 0.0347(3) Uani 1 1 d . . . . .
C22 C 0.8338(2) 0.87371(13) 0.92694(9) 0.0372(3) Uani 1 1 d . . . . .
C23 C 1.0975(4) 0.2031(2) 0.87890(15) 0.0740(7) Uani 1 1 d . . . . .
H23A H 1.1664 0.1634 0.9198 0.089 Uiso 1 1 calc R U . . .
H23B H 1.1751 0.2490 0.8602 0.089 Uiso 1 1 calc R U . . .
C24 C 1.0057(5) 0.1216(3) 0.8094(2) 0.1035(11) Uani 1 1 d . . . . .
H24A H 1.0881 0.0779 0.7880 0.155 Uiso 1 1 calc R U . . .
H24B H 0.9306 0.0745 0.8276 0.155 Uiso 1 1 calc R U . . .
H24C H 0.9394 0.1601 0.7680 0.155 Uiso 1 1 calc R U . . .
C25 C 0.9747(3) 0.68499(18) 0.47550(11) 0.0529(4) Uani 1 1 d . . . . .
H25A H 0.9021 0.6185 0.4591 0.063 Uiso 1 1 calc R U . . .
H25B H 1.0861 0.6652 0.5056 0.063 Uiso 1 1 calc R U . . .
C26 C 0.9954(3) 0.7334(2) 0.40142(13) 0.0686(6) Uani 1 1 d . . . . .
H26A H 1.0458 0.6804 0.3683 0.103 Uiso 1 1 calc R U . . .
H26B H 0.8849 0.7519 0.3712 0.103 Uiso 1 1 calc R U . . .
H26C H 1.0687 0.7986 0.4177 0.103 Uiso 1 1 calc R U . . .
C27 C 0.4717(3) 0.68448(17) 0.38988(15) 0.0587(5) Uani 1 1 d . . . . .
C28 C 0.5339(3) 0.60032(17) 0.34628(13) 0.0555(5) Uani 1 1 d . . . . .
C29 C 0.7235(4) 0.1151(3) 0.3293(2) 0.1020(11) Uani 1 1 d . . . . .
H29A H 0.8233 0.1320 0.3104 0.153 Uiso 1 1 calc R U . . .
H29B H 0.6837 0.1816 0.3541 0.153 Uiso 1 1 calc R U . . .
H29C H 0.6345 0.0826 0.2845 0.153 Uiso 1 1 calc R U . . .
C30 C 0.7664(3) 0.0397(3) 0.38704(18) 0.0774(7) Uani 1 1 d . . . . .
C31 C 0.4937(3) 0.7612(2) 0.25651(18) 0.0737(6) Uani 1 1 d . . . . .
N1 N 0.9826(3) 0.27368(16) 0.91567(12) 0.0617(5) Uani 1 1 d . . . . .
N2 N 0.8986(2) 0.76335(15) 0.52698(10) 0.0479(4) Uani 1 1 d . . . . .
N3 N 0.8014(4) -0.0213(3) 0.4318(2) 0.1126(10) Uani 1 1 d . . . . .
H2B H 0.865(3) 0.815(2) 0.5122(15) 0.061(7) Uiso 1 1 d . . . . .
H1A H 0.962(3) 0.258(2) 0.9560(17) 0.074(8) Uiso 1 1 d . . . . .
H3A H 1.0000 1.0000 1.0000 0.131(18) Uiso 1 2 d S . P . .
H14A H 0.701(3) 0.440(2) 1.0284(16) 0.068(7) Uiso 1 1 d . . . . .
H14B H 0.695(3) 0.325(2) 0.9866(16) 0.074(8) Uiso 1 1 d . . . . .
H14C H 0.869(4) 0.383(2) 1.0459(17) 0.078(8) Uiso 1 1 d . . . . .
H15A H 0.672(4) 0.974(3) 0.649(2) 0.098(10) Uiso 1 1 d . . . . .
H15B H 0.641(4) 0.915(2) 0.5589(18) 0.080(9) Uiso 1 1 d . . . . .
H15C H 0.823(4) 0.969(2) 0.6031(18) 0.087(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.2714(6) 2_666 ?
Pd1 S1 2.2715(6) . ?
Pd1 S2 2.2914(6) . ?
Pd1 S2 2.2915(6) 2_666 ?
S1 C27 1.716(3) . ?
S2 C28 1.716(2) . ?
S3 C31 1.731(3) . ?
S3 C27 1.731(2) . ?
S4 C31 1.730(3) . ?
S4 C28 1.753(2) . ?
S5 C31 1.636(3) . ?
O1 C13 1.3608(19) . ?
O1 C1 1.3693(19) . ?
O2 C22 1.226(2) . ?
O3 C22 1.283(2) . ?
O3 H3A 1.2231(13) . ?
C1 C2 1.368(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.411(2) . ?
C2 H2A 0.9300 . ?
C3 N1 1.340(2) . ?
C3 C4 1.443(2) . ?
C4 C5 1.359(2) . ?
C4 C14 1.504(3) . ?
C5 C6 1.428(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.396(2) . ?
C7 C8 1.408(2) . ?
C7 C16 1.495(2) . ?
C8 C13 1.412(2) . ?
C8 C9 1.417(2) . ?
C9 C10 1.359(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.442(2) . ?
C10 C15 1.497(3) . ?
C11 N2 1.349(2) . ?
C11 C12 1.402(2) . ?
C12 C13 1.377(2) . ?
C12 H12A 0.9300 . ?
C14 H14A 0.91(3) . ?
C14 H14B 0.97(3) . ?
C14 H14C 0.97(3) . ?
C15 H15A 1.01(3) . ?
C15 H15B 0.96(3) . ?
C15 H15C 0.95(3) . ?
C16 C21 1.396(2) . ?
C16 C17 1.398(2) . ?
C17 C18 1.385(2) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.509(2) . ?
C23 N1 1.460(3) . ?
C23 C24 1.497(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N2 1.453(2) . ?
C25 C26 1.510(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.361(3) . ?
C29 C30 1.425(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N3 1.128(4) . ?
N1 H1A 0.80(3) . ?
N2 H2B 0.74(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pd1 S1 180.0 2_666 . ?
S1 Pd1 S2 89.09(2) 2_666 . ?
S1 Pd1 S2 90.91(2) . . ?
S1 Pd1 S2 90.91(2) 2_666 2_666 ?
S1 Pd1 S2 89.09(2) . 2_666 ?
S2 Pd1 S2 180.00(3) . 2_666 ?
C27 S1 Pd1 101.11(7) . . ?
C28 S2 Pd1 100.93(8) . . ?
C31 S3 C27 98.52(12) . . ?
C31 S4 C28 97.89(12) . . ?
C13 O1 C1 120.14(12) . . ?
C22 O3 H3A 114.54(13) . . ?
C2 C1 O1 115.87(14) . . ?
C2 C1 C6 123.25(15) . . ?
O1 C1 C6 120.89(14) . . ?
C1 C2 C3 119.65(15) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
N1 C3 C2 121.06(17) . . ?
N1 C3 C4 119.91(16) . . ?
C2 C3 C4 119.03(15) . . ?
C5 C4 C3 119.04(15) . . ?
C5 C4 C14 121.65(17) . . ?
C3 C4 C14 119.32(17) . . ?
C4 C5 C6 123.14(15) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C7 C6 C1 119.60(14) . . ?
C7 C6 C5 124.52(14) . . ?
C1 C6 C5 115.86(14) . . ?
C6 C7 C8 118.88(13) . . ?
C6 C7 C16 121.64(13) . . ?
C8 C7 C16 119.11(13) . . ?
C7 C8 C13 119.47(14) . . ?
C7 C8 C9 124.44(14) . . ?
C13 C8 C9 116.06(14) . . ?
C10 C9 C8 123.27(15) . . ?
C10 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
C9 C10 C11 118.79(15) . . ?
C9 C10 C15 121.00(17) . . ?
C11 C10 C15 120.20(17) . . ?
N2 C11 C12 121.33(16) . . ?
N2 C11 C10 119.24(16) . . ?
C12 C11 C10 119.42(15) . . ?
C13 C12 C11 119.37(15) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
O1 C13 C12 116.17(14) . . ?
O1 C13 C8 120.88(14) . . ?
C12 C13 C8 122.94(15) . . ?
C4 C14 H14A 112.2(16) . . ?
C4 C14 H14B 107.8(16) . . ?
H14A C14 H14B 105(2) . . ?
C4 C14 H14C 111.2(16) . . ?
H14A C14 H14C 107(2) . . ?
H14B C14 H14C 113(2) . . ?
C10 C15 H15A 108.2(18) . . ?
C10 C15 H15B 110.1(17) . . ?
H15A C15 H15B 107(2) . . ?
C10 C15 H15C 111.6(18) . . ?
H15A C15 H15C 108(3) . . ?
H15B C15 H15C 111(2) . . ?
C21 C16 C17 118.91(14) . . ?
C21 C16 C7 123.71(13) . . ?
C17 C16 C7 117.24(13) . . ?
C18 C17 C16 120.80(16) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.34(16) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.30(16) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C21 121.47(16) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C16 119.10(14) . . ?
C20 C21 C22 119.57(14) . . ?
C16 C21 C22 121.20(13) . . ?
O2 C22 O3 125.54(15) . . ?
O2 C22 C21 120.28(14) . . ?
O3 C22 C21 114.09(14) . . ?
N1 C23 C24 113.6(2) . . ?
N1 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 110.80(18) . . ?
N2 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 S1 123.77(18) . . ?
C28 C27 S3 115.89(19) . . ?
S1 C27 S3 120.35(13) . . ?
C27 C28 S2 123.11(19) . . ?
C27 C28 S4 115.52(18) . . ?
S2 C28 S4 121.37(13) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C29 178.8(4) . . ?
S5 C31 S4 124.45(19) . . ?
S5 C31 S3 123.38(17) . . ?
S4 C31 S3 112.17(16) . . ?
C3 N1 C23 124.94(18) . . ?
C3 N1 H1A 118(2) . . ?
C23 N1 H1A 117(2) . . ?
C11 N2 C25 123.48(17) . . ?
C11 N2 H2B 117(2) . . ?
C25 N2 H2B 119(2) . . ?

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.053

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TYF205E
_database_code_depnum_ccdc_archive 'CCDC 2479925'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H69.25 N3 O3 S10 Zn'
_chemical_formula_weight         1158.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.410(3)
_cell_length_b                   13.585(3)
_cell_length_c                   19.962(4)
_cell_angle_alpha                97.868(7)
_cell_angle_beta                 101.818(7)
_cell_angle_gamma                118.010(7)
_cell_volume                     3026.1(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4761
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            139592
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         27.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14536
_reflns_number_gt                12011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0844P)²+1.4336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14536
_refine_ls_number_parameters     661
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.08962(3) 0.39305(3) 0.82186(2) 0.04656(10) Uani 1 1 d . . . . .
S1 S 0.08264(9) 0.46179(10) 0.72041(5) 0.0754(3) Uani 1 1 d . . . . .
S2 S -0.01950(10) 0.60853(9) 0.68416(5) 0.0775(3) Uani 1 1 d . . . . .
S3 S -0.14476(14) 0.73802(11) 0.70172(8) 0.1156(5) Uani 1 1 d . . . . .
S4 S -0.11939(8) 0.59629(8) 0.79759(5) 0.0676(2) Uani 1 1 d . . . . .
S5 S -0.03438(7) 0.45092(6) 0.85834(4) 0.05264(17) Uani 1 1 d . . . . .
S6 S 0.28197(6) 0.47329(6) 0.89805(4) 0.05741(19) Uani 1 1 d . . . . .
S7 S 0.37760(6) 0.34587(6) 0.97308(4) 0.05091(16) Uani 1 1 d . . . . .
S8 S 0.38276(8) 0.14321(7) 1.01020(5) 0.0666(2) Uani 1 1 d . . . . .
S9 S 0.18341(6) 0.12061(5) 0.89635(4) 0.05185(16) Uani 1 1 d . . . . .
S10 S 0.04105(6) 0.20133(6) 0.80975(4) 0.05351(17) Uani 1 1 d . . . . .
O1 O 0.40420(18) 0.50070(16) 0.42296(10) 0.0535(5) Uani 1 1 d . . . . .
O2 O 0.5903(5) 1.0318(3) 0.4317(3) 0.214(3) Uani 1 1 d . . . . .
O3 O 0.4901(2) 0.8444(2) 0.41694(12) 0.0699(6) Uani 1 1 d . . . . .
N1 N 0.2537(2) 0.79641(19) 0.03718(13) 0.0513(5) Uani 1 1 d . . . . .
N2 N 0.6158(3) 0.5023(2) 0.26124(15) 0.0694(7) Uani 1 1 d . . . . .
H2A H 0.6788 0.5398 0.2494 0.083 Uiso 1 1 calc R U . . .
N3 N 0.1579(2) 0.4718(3) 0.56616(16) 0.0766(9) Uani 1 1 d . . . . .
H3A H 0.1496 0.5033 0.6034 0.092 Uiso 1 1 calc R U . . .
C1 C 0.3131(3) 0.8361(2) -0.01867(16) 0.0515(6) Uani 1 1 d . . . . .
H1A H 0.3972 0.8653 0.0012 0.062 Uiso 1 1 calc R U . . .
H1B H 0.3047 0.9002 -0.0287 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2665(4) 0.7452(3) -0.08839(19) 0.0705(9) Uani 1 1 d . . . . .
H2B H 0.1810 0.7096 -0.1068 0.085 Uiso 1 1 calc R U . . .
H2C H 0.2836 0.6851 -0.0802 0.085 Uiso 1 1 calc R U . . .
C3 C 0.3231(4) 0.7983(4) -0.1433(2) 0.0847(11) Uani 1 1 d . . . . .
H3B H 0.4087 0.8385 -0.1228 0.102 Uiso 1 1 calc R U . . .
H3C H 0.3006 0.7361 -0.1841 0.102 Uiso 1 1 calc R U . . .
C4 C 0.2906(6) 0.8806(5) -0.1684(3) 0.1152(17) Uani 1 1 d . . . . .
H4A H 0.3301 0.9094 -0.2025 0.173 Uiso 1 1 calc R U . . .
H4B H 0.2063 0.8414 -0.1902 0.173 Uiso 1 1 calc R U . . .
H4C H 0.3146 0.9441 -0.1288 0.173 Uiso 1 1 calc R U . . .
C5 C 0.1205(3) 0.7474(3) 0.01011(18) 0.0616(7) Uani 1 1 d . . . . .
H5A H 0.0885 0.7308 0.0492 0.074 Uiso 1 1 calc R U . . .
H5B H 0.0850 0.6745 -0.0256 0.074 Uiso 1 1 calc R U . . .
C6 C 0.0825(3) 0.8246(3) -0.0218(2) 0.0703(9) Uani 1 1 d . . . . .
H6A H 0.1320 0.9036 0.0081 0.084 Uiso 1 1 calc R U . . .
H6B H 0.0933 0.8241 -0.0684 0.084 Uiso 1 1 calc R U . . .
C7 C -0.0466(3) 0.7829(5) -0.0282(2) 0.0883(13) Uani 1 1 d . . . . .
H7A H -0.0942 0.7004 -0.0512 0.106 Uiso 1 1 calc R U . . .
H7B H -0.0546 0.7952 0.0189 0.106 Uiso 1 1 calc R U . . .
C8 C -0.0932(4) 0.8451(5) -0.0705(3) 0.1053(16) Uani 1 1 d . . . . .
H8A H -0.1749 0.8162 -0.0733 0.158 Uiso 1 1 calc R U . . .
H8B H -0.0474 0.9267 -0.0474 0.158 Uiso 1 1 calc R U . . .
H8C H -0.0870 0.8319 -0.1175 0.158 Uiso 1 1 calc R U . . .
C9 C 0.3103(3) 0.9029(3) 0.09967(16) 0.0574(7) Uani 1 1 d . . . . .
H9A H 0.2952 0.9602 0.0834 0.069 Uiso 1 1 calc R U . . .
H9B H 0.3956 0.9354 0.1141 0.069 Uiso 1 1 calc R U . . .
C10 C 0.2686(4) 0.8839(3) 0.1651(2) 0.0773(10) Uani 1 1 d . . . . .
H10A H 0.1837 0.8534 0.1518 0.093 Uiso 1 1 calc R U . . .
H10B H 0.2834 0.8270 0.1821 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3307(5) 0.9939(5) 0.2240(2) 0.1013(14) Uani 1 1 d . . . . .
H11A H 0.3120 0.9746 0.2666 0.122 Uiso 1 1 calc R U . . .
H11B H 0.4157 1.0278 0.2337 0.122 Uiso 1 1 calc R U . . .
C12 C 0.3009(8) 1.0798(5) 0.2102(3) 0.150(3) Uani 1 1 d . . . . .
H12A H 0.3444 1.1467 0.2505 0.224 Uiso 1 1 calc R U . . .
H12B H 0.3211 1.1016 0.1690 0.224 Uiso 1 1 calc R U . . .
H12C H 0.2173 1.0483 0.2020 0.224 Uiso 1 1 calc R U . . .
C13 C 0.2705(3) 0.7010(3) 0.0588(2) 0.0686(9) Uani 1 1 d . . . . .
H13A H 0.2402 0.6385 0.0165 0.082 Uiso 1 1 calc R U . . .
H13B H 0.2225 0.6710 0.0896 0.082 Uiso 1 1 calc R U . . .
C14 C 0.3973(4) 0.7354(5) 0.0968(3) 0.1039(16) Uani 1 1 d . . . . .
H14A H 0.4409 0.7465 0.0626 0.125 Uiso 1 1 calc R U . . .
H14B H 0.4346 0.8090 0.1322 0.125 Uiso 1 1 calc R U . . .
C15 C 0.4071(6) 0.6499(6) 0.1323(4) 0.131(2) Uani 1 1 d . . . . .
H15A H 0.3945 0.5853 0.0968 0.157 Uiso 1 1 calc R U . . .
H15B H 0.3456 0.6203 0.1551 0.157 Uiso 1 1 calc R U . . .
C16 C 0.5287(7) 0.7032(7) 0.1880(4) 0.158(3) Uani 1 1 d . . . . .
H16A H 0.5318 0.6455 0.2098 0.238 Uiso 1 1 calc R U . . .
H16B H 0.5897 0.7313 0.1655 0.238 Uiso 1 1 calc R U . . .
H16C H 0.5409 0.7662 0.2237 0.238 Uiso 1 1 calc R U . . .
C17 C 0.0037(3) 0.5273(3) 0.73955(14) 0.0517(6) Uani 1 1 d . . . . .
C18 C -0.0973(3) 0.6522(3) 0.72673(19) 0.0710(9) Uani 1 1 d . . . . .
C19 C -0.0430(2) 0.5220(2) 0.79361(14) 0.0458(5) Uani 1 1 d . . . . .
C20 C 0.2648(2) 0.3419(2) 0.90883(13) 0.0417(5) Uani 1 1 d . . . . .
C21 C 0.3174(2) 0.1997(2) 0.96170(15) 0.0472(5) Uani 1 1 d . . . . .
C22 C 0.1709(2) 0.2346(2) 0.87275(13) 0.0404(5) Uani 1 1 d . . . . .
C23 C 0.5005(2) 0.5609(2) 0.40166(14) 0.0470(5) Uani 1 1 d . . . . .
C24 C 0.5090(3) 0.5005(2) 0.34394(15) 0.0532(6) Uani 1 1 d . . . . .
H24A H 0.4516 0.4231 0.3223 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6046(3) 0.5565(3) 0.31818(16) 0.0558(6) Uani 1 1 d . . . . .
C26 C 0.6945(3) 0.6757(3) 0.35371(17) 0.0603(7) Uani 1 1 d . . . . .
C27 C 0.6832(3) 0.7323(2) 0.41060(16) 0.0549(6) Uani 1 1 d . . . . .
H27A H 0.7415 0.8091 0.4331 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5847(2) 0.6779(2) 0.43717(14) 0.0467(5) Uani 1 1 d . . . . .
C29 C 0.5660(2) 0.7338(2) 0.49359(13) 0.0433(5) Uani 1 1 d . . . . .
C30 C 0.4657(2) 0.6719(2) 0.51442(12) 0.0432(5) Uani 1 1 d . . . . .
C31 C 0.4354(2) 0.7184(2) 0.56956(13) 0.0486(6) Uani 1 1 d . . . . .
H31A H 0.4857 0.7960 0.5945 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3365(3) 0.6550(3) 0.58762(14) 0.0516(6) Uani 1 1 d . . . . .
C33 C 0.2570(3) 0.5347(3) 0.54887(14) 0.0531(6) Uani 1 1 d . . . . .
C34 C 0.2827(3) 0.4870(2) 0.49305(14) 0.0515(6) Uani 1 1 d . . . . .
H34A H 0.2312 0.4102 0.4668 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3840(2) 0.5538(2) 0.47728(13) 0.0459(5) Uani 1 1 d . . . . .
C36 C 0.5293(4) 0.3851(3) 0.2183(2) 0.0779(10) Uani 1 1 d . . . . .
H36A H 0.5033 0.3356 0.2494 0.093 Uiso 1 1 calc R U . . .
H36B H 0.5666 0.3570 0.1904 0.093 Uiso 1 1 calc R U . . .
C37 C 0.4241(5) 0.3773(4) 0.1697(2) 0.1033(15) Uani 1 1 d . . . . .
H37A H 0.3694 0.2984 0.1424 0.155 Uiso 1 1 calc R U . . .
H37B H 0.3858 0.4035 0.1971 0.155 Uiso 1 1 calc R U . . .
H37C H 0.4491 0.4250 0.1382 0.155 Uiso 1 1 calc R U . . .
C38 C 0.7975(4) 0.7357(4) 0.3257(3) 0.0853(13) Uani 1 1 d . . . . .
C39 C 0.3076(4) 0.7097(4) 0.6464(2) 0.0712(9) Uani 1 1 d . . . . .
C40 C 0.0633(4) 0.3535(4) 0.5261(3) 0.1129(19) Uani 1 1 d . . . . .
H40A H 0.0772 0.3336 0.4818 0.136 Uiso 1 1 calc R U . . .
H40B H 0.0667 0.3004 0.5532 0.136 Uiso 1 1 calc R U . . .
C41 C -0.0506(5) 0.3385(6) 0.5111(5) 0.175(4) Uani 1 1 d . . . . .
H41A H -0.1085 0.2597 0.4849 0.263 Uiso 1 1 calc R U . . .
H41B H -0.0658 0.3562 0.5548 0.263 Uiso 1 1 calc R U . . .
H41C H -0.0554 0.3894 0.4833 0.263 Uiso 1 1 calc R U . . .
C42 C 0.6567(2) 0.8568(2) 0.53384(13) 0.0466(5) Uani 1 1 d . . . . .
C43 C 0.7401(3) 0.8731(3) 0.59509(18) 0.0695(8) Uani 1 1 d . . . . .
H43A H 0.7361 0.8090 0.6088 0.083 Uiso 1 1 calc R U . . .
C44 C 0.8287(3) 0.9827(4) 0.6361(2) 0.0829(11) Uani 1 1 d . . . . .
H44A H 0.8838 0.9920 0.6770 0.100 Uiso 1 1 calc R U . . .
C45 C 0.8354(3) 1.0778(3) 0.6165(2) 0.0821(11) Uani 1 1 d . . . . .
H45A H 0.8954 1.1517 0.6438 0.099 Uiso 1 1 calc R U . . .
C46 C 0.7535(4) 1.0636(3) 0.5565(2) 0.0788(10) Uani 1 1 d . . . . .
H46A H 0.7582 1.1286 0.5437 0.095 Uiso 1 1 calc R U . . .
C47 C 0.6628(3) 0.9534(2) 0.51406(16) 0.0577(7) Uani 1 1 d . . . . .
C48 C 0.5792(4) 0.9491(3) 0.4507(2) 0.0831(11) Uani 1 1 d . . . . .
C49 C 0.4045(4) 0.8299(4) 0.3528(2) 0.0894(12) Uani 1 1 d . . . . .
H49A H 0.4398 0.8434 0.3147 0.107 Uiso 1 1 calc R U . . .
H49B H 0.3776 0.8841 0.3615 0.107 Uiso 1 1 calc R U . . .
C50 C 0.3047(6) 0.7101(5) 0.3339(4) 0.167(3) Uani 1 1 d . . . . .
H50A H 0.2456 0.6964 0.2915 0.250 Uiso 1 1 calc R U . . .
H50B H 0.3327 0.6576 0.3256 0.250 Uiso 1 1 calc R U . . .
H50C H 0.2708 0.6981 0.3720 0.250 Uiso 1 1 calc R U . . .
C51 C 0.8850(15) 1.0521(14) 0.3804(7) 0.104(5) Uani 0.25 1 d D U P . .
H51A H 0.8062 1.0119 0.3855 0.125 Uiso 0.25 1 calc R U P . .
H51B H 0.9075 1.1330 0.3918 0.125 Uiso 0.25 1 calc R U P . .
C53 C 0.9546(13) 1.0509(12) 0.4478(7) 0.087(4) Uani 0.25 1 d D U P . .
H53A H 0.9291 1.0885 0.4795 0.104 Uiso 0.25 1 calc R U P . .
H53B H 1.0314 1.1132 0.4492 0.104 Uiso 0.25 1 calc R U P . .
C52 C 0.853(2) 1.0264(16) 0.3023(8) 0.143(9) Uani 0.25 1 d D U P . .
H52A H 0.7962 1.0484 0.2850 0.214 Uiso 0.25 1 calc R U P . .
H52B H 0.9227 1.0690 0.2888 0.214 Uiso 0.25 1 calc R U P . .
H52C H 0.8189 0.9450 0.2823 0.214 Uiso 0.25 1 calc R U P . .
H39A H 0.369(5) 0.793(5) 0.664(3) 0.107(15) Uiso 1 1 d . . . . .
H39B H 0.324(5) 0.682(5) 0.691(3) 0.124(18) Uiso 1 1 d . . . . .
H39C H 0.241(4) 0.704(4) 0.627(2) 0.086(13) Uiso 1 1 d . . . . .
H38A H 0.843(4) 0.700(4) 0.323(2) 0.083(12) Uiso 1 1 d . . . . .
H38B H 0.845(4) 0.804(4) 0.351(2) 0.086(13) Uiso 1 1 d . . . . .
H38C H 0.760(4) 0.751(4) 0.280(3) 0.110(17) Uiso 1 1 d . . . . .
C54 C 1.0000 1.0000 0.5000 0.233(13) Uani 0.5 2 d DS U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S10 2.3315(9) . ?
Zn1 S6 2.3352(9) . ?
Zn1 S5 2.3409(8) . ?
Zn1 S1 2.3462(9) . ?
S1 C17 1.737(3) . ?
S2 C18 1.723(4) . ?
S2 C17 1.747(3) . ?
S3 C18 1.655(3) . ?
S4 C18 1.709(4) . ?
S4 C19 1.747(3) . ?
S5 C19 1.733(3) . ?
S6 C20 1.739(2) . ?
S7 C21 1.715(3) . ?
S7 C20 1.746(3) . ?
S8 C21 1.668(3) . ?
S9 C21 1.711(3) . ?
S9 C22 1.749(2) . ?
S10 C22 1.740(3) . ?
O1 C23 1.359(3) . ?
O1 C35 1.363(3) . ?
O2 C48 1.189(5) . ?
O3 C48 1.310(4) . ?
O3 C49 1.453(4) . ?
N1 C1 1.514(3) . ?
N1 C13 1.518(4) . ?
N1 C9 1.521(4) . ?
N1 C5 1.521(4) . ?
N2 C25 1.343(4) . ?
N2 C36 1.448(5) . ?
N2 H2A 0.8600 . ?
N3 C33 1.348(4) . ?
N3 C40 1.466(5) . ?
N3 H3A 0.8600 . ?
C1 C2 1.517(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.530(5) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.487(7) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.522(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.517(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.514(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.531(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.441(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.520(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.483(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.533(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.348(4) . ?
C20 C22 1.359(3) . ?
C23 C24 1.377(4) . ?
C23 C28 1.408(4) . ?
C24 C25 1.395(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.443(4) . ?
C26 C27 1.358(4) . ?
C26 C38 1.505(5) . ?
C27 C28 1.431(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.403(3) . ?
C29 C30 1.398(4) . ?
C29 C42 1.497(4) . ?
C30 C31 1.417(3) . ?
C30 C35 1.419(4) . ?
C31 C32 1.356(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.443(4) . ?
C32 C39 1.515(4) . ?
C33 C34 1.397(4) . ?
C34 C35 1.365(4) . ?
C34 H34A 0.9300 . ?
C36 C37 1.488(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.95(4) . ?
C38 H38B 0.84(5) . ?
C38 H38C 1.05(5) . ?
C39 H39A 0.99(5) . ?
C39 H39B 1.03(6) . ?
C39 H39C 0.86(4) . ?
C40 C41 1.403(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.388(4) . ?
C42 C47 1.392(4) . ?
C43 C44 1.381(5) . ?
C43 H43A 0.9300 . ?
C44 C45 1.368(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.370(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.400(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.482(5) . ?
C49 C50 1.469(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.473(10) . ?
C51 C53 1.480(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 C54 1.505(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 C53 1.505(9) 2_776 ?

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
S10 Zn1 S6 95.16(3) . . ?
S10 Zn1 S5 118.85(3) . . ?
S6 Zn1 S5 117.98(4) . . ?
S10 Zn1 S1 119.29(4) . . ?
S6 Zn1 S1 113.45(4) . . ?
S5 Zn1 S1 93.88(3) . . ?
C17 S1 Zn1 95.99(9) . . ?
C18 S2 C17 98.52(15) . . ?
C18 S4 C19 98.87(15) . . ?
C19 S5 Zn1 96.07(9) . . ?
C20 S6 Zn1 95.15(9) . . ?
C21 S7 C20 98.52(13) . . ?
C21 S9 C22 98.90(12) . . ?
C22 S10 Zn1 95.25(8) . . ?
C23 O1 C35 120.7(2) . . ?
C48 O3 C49 118.2(3) . . ?
C1 N1 C13 110.9(2) . . ?
C1 N1 C9 106.2(2) . . ?
C13 N1 C9 111.5(3) . . ?
C1 N1 C5 111.9(2) . . ?
C13 N1 C5 106.7(2) . . ?
C9 N1 C5 109.8(2) . . ?
C25 N2 C36 124.6(3) . . ?
C25 N2 H2A 117.7 . . ?
C36 N2 H2A 117.7 . . ?
C33 N3 C40 124.8(3) . . ?
C33 N3 H3A 117.6 . . ?
C40 N3 H3A 117.6 . . ?
N1 C1 C2 116.0(2) . . ?
N1 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
N1 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C1 C2 C3 111.2(3) . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2C 109.4 . . ?
C3 C2 H2C 109.4 . . ?
H2B C2 H2C 108.0 . . ?
C4 C3 C2 115.3(4) . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C4 C3 H3C 108.4 . . ?
C2 C3 H3C 108.4 . . ?
H3B C3 H3C 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 115.8(2) . . ?
N1 C5 H5A 108.3 . . ?
C6 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C6 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C7 C6 C5 110.7(3) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 112.2(4) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 116.2(2) . . ?
N1 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
N1 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 112.1(3) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 115.2(5) . . ?
C12 C11 H11A 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 116.0(3) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 114.2(4) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 111.9(6) . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 S1 126.5(2) . . ?
C19 C17 S2 115.4(2) . . ?
S1 C17 S2 118.08(16) . . ?
S3 C18 S4 124.2(3) . . ?
S3 C18 S2 123.9(2) . . ?
S4 C18 S2 111.91(18) . . ?
C17 C19 S5 127.0(2) . . ?
C17 C19 S4 115.3(2) . . ?
S5 C19 S4 117.74(15) . . ?
C22 C20 S6 126.72(19) . . ?
C22 C20 S7 115.59(18) . . ?
S6 C20 S7 117.68(14) . . ?
S8 C21 S9 124.66(16) . . ?
S8 C21 S7 123.10(17) . . ?
S9 C21 S7 112.24(14) . . ?
C20 C22 S10 126.93(19) . . ?
C20 C22 S9 114.72(19) . . ?
S10 C22 S9 118.29(14) . . ?
O1 C23 C24 115.9(2) . . ?
O1 C23 C28 120.9(2) . . ?
C24 C23 C28 123.2(2) . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
N2 C25 C24 121.8(3) . . ?
N2 C25 C26 118.8(3) . . ?
C24 C25 C26 119.4(2) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C38 121.4(3) . . ?
C25 C26 C38 119.2(3) . . ?
C26 C27 C28 122.4(3) . . ?
C26 C27 H27A 118.8 . . ?
C28 C27 H27A 118.8 . . ?
C29 C28 C23 119.2(2) . . ?
C29 C28 C27 124.7(2) . . ?
C23 C28 C27 116.1(2) . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 C42 120.3(2) . . ?
C28 C29 C42 120.0(2) . . ?
C29 C30 C31 125.1(2) . . ?
C29 C30 C35 119.0(2) . . ?
C31 C30 C35 115.8(2) . . ?
C32 C31 C30 123.0(3) . . ?
C32 C31 H31A 118.5 . . ?
C30 C31 H31A 118.5 . . ?
C31 C32 C33 119.1(2) . . ?
C31 C32 C39 120.8(3) . . ?
C33 C32 C39 120.1(3) . . ?
N3 C33 C34 121.4(3) . . ?
N3 C33 C32 119.2(3) . . ?
C34 C33 C32 119.3(2) . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
O1 C35 C34 116.2(2) . . ?
O1 C35 C30 120.6(2) . . ?
C34 C35 C30 123.2(2) . . ?
N2 C36 C37 112.4(3) . . ?
N2 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
N2 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C38 H38A 116(3) . . ?
C26 C38 H38B 111(3) . . ?
H38A C38 H38B 106(4) . . ?
C26 C38 H38C 103(3) . . ?
H38A C38 H38C 120(4) . . ?
H38B C38 H38C 101(4) . . ?
C32 C39 H39A 108(3) . . ?
C32 C39 H39B 109(3) . . ?
H39A C39 H39B 101(4) . . ?
C32 C39 H39C 107(3) . . ?
H39A C39 H39C 108(4) . . ?
H39B C39 H39C 124(4) . . ?
C41 C40 N3 113.3(5) . . ?
C41 C40 H40A 108.9 . . ?
N3 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
N3 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 118.9(3) . . ?
C43 C42 C29 116.2(3) . . ?
C47 C42 C29 124.9(2) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C45 C44 C43 119.8(4) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
C45 C46 C47 121.4(4) . . ?
C45 C46 H46A 119.3 . . ?
C47 C46 H46A 119.3 . . ?
C42 C47 C46 118.7(3) . . ?
C42 C47 C48 124.8(3) . . ?
C46 C47 C48 116.4(3) . . ?
O2 C48 O3 122.3(4) . . ?
O2 C48 C47 124.1(4) . . ?
O3 C48 C47 113.6(3) . . ?
O3 C49 C50 106.5(4) . . ?
O3 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O3 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C53 148.8(17) . . ?
C52 C51 H51A 99.5 . . ?
C53 C51 H51A 99.5 . . ?
C52 C51 H51B 99.5 . . ?
C53 C51 H51B 99.5 . . ?
H51A C51 H51B 104.1 . . ?
C51 C53 C54 157.1(12) . . ?
C51 C53 H53A 97.0 . . ?
C54 C53 H53A 97.0 . . ?
C51 C53 H53B 97.0 . . ?
C54 C53 H53B 97.0 . . ?
H53A C53 H53B 103.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C54 C53 180.0(8) . 2_776 ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.069

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e85tyf
_database_code_depnum_ccdc_archive 'CCDC 2479921'
loop_
_audit_author_name
_audit_author_address
'Bella Chan'
;the Chinese University of Hong Kong
China
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 N2 Ni O3 S10'
_chemical_formula_weight         894.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.6433(12)
_cell_length_b                   11.3115(5)
_cell_length_c                   25.1564(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.4380(10)
_cell_angle_gamma                90
_cell_volume                     7856.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    99
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             3688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.063
_shelx_estimated_absorpt_T_min   0.676
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113379
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18803
_reflns_number_gt                10593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+20.9079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18803
_refine_ls_number_parameters     911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
O1 O -0.31697(11) 0.3124(3) -0.02415(13) 0.0365(8) Uani 1 1 d . . . . .
O2 O -0.39090(14) 0.0110(3) 0.01611(15) 0.0501(9) Uani 1 1 d . . . . .
O3 O -0.42663(14) -0.1653(3) 0.00482(17) 0.0585(11) Uani 1 1 d . . . . .
O4 O -0.18220(11) 0.2840(3) -0.23279(13) 0.0378(8) Uani 1 1 d . . . . .
O5 O -0.09963(15) 0.5970(4) -0.26609(17) 0.0634(11) Uani 1 1 d . . . . .
O6 O -0.06130(14) 0.7672(4) -0.23865(18) 0.0666(12) Uani 1 1 d . . . . .
N1 N -0.46415(17) 0.4153(4) -0.1537(2) 0.0597(13) Uani 1 1 d . . . . .
H1A H -0.4883 0.3934 -0.1750 0.072 Uiso 1 1 d R U . . .
N2 N -0.17178(16) 0.2336(4) 0.11356(18) 0.0481(11) Uani 1 1 d . . . . .
H2A H -0.1532 0.1866 0.1247 0.058 Uiso 1 1 d R U . . .
N3 N -0.32664(14) 0.3387(3) -0.37433(16) 0.0390(10) Uani 1 1 d . . . . .
H3A H -0.3467 0.3881 -0.3943 0.047 Uiso 1 1 calc R U . . .
N4 N -0.04049(16) 0.2031(4) -0.09017(17) 0.0485(11) Uani 1 1 d . . . . .
H4A H -0.0169 0.2320 -0.0649 0.058 Uiso 1 1 calc R U . . .
Ni1 Ni -0.27129(3) 0.31634(7) -0.14921(3) 0.0614(2) Uani 1 1 d . . . . .
Ni2 Ni -0.24398(3) 0.87494(6) -0.39308(3) 0.04251(18) Uani 1 1 d . . . . .
S1 S -0.22913(8) 0.16195(15) -0.11679(9) 0.0789(6) Uani 1 1 d . . . . .
S2 S -0.22295(7) 0.43443(15) -0.09320(7) 0.0729(5) Uani 1 1 d . . . . .
S3 S -0.13705(9) 0.1366(2) -0.02385(10) 0.1019(8) Uani 1 1 d . . . . .
S4 S -0.13043(8) 0.3871(2) -0.00356(9) 0.0945(7) Uani 1 1 d . . . . .
S5 S -0.05426(10) 0.2315(3) 0.06370(12) 0.1445(12) Uani 1 1 d . . . . .
S6 S -0.32102(8) 0.19608(14) -0.20217(8) 0.0740(5) Uani 1 1 d . . . . .
S7 S -0.31249(7) 0.47057(14) -0.18481(8) 0.0684(5) Uani 1 1 d . . . . .
S8 S -0.41388(7) 0.23934(16) -0.29103(8) 0.0764(5) Uani 1 1 d . . . . .
S9 S -0.40585(8) 0.49142(16) -0.27666(9) 0.0808(5) Uani 1 1 d . . . . .
S10 S -0.48865(9) 0.3902(2) -0.36425(10) 0.1099(8) Uani 1 1 d . . . . .
S11 S -0.32200(5) 0.89645(13) -0.42044(5) 0.0524(4) Uani 1 1 d . . . . .
S12 S -0.24157(5) 0.89668(14) -0.30727(6) 0.0512(4) Uani 1 1 d . . . . .
S13 S -0.39606(6) 0.90579(15) -0.35308(6) 0.0586(4) Uani 1 1 d . . . . .
S14 S -0.32185(5) 0.90095(15) -0.25033(6) 0.0565(4) Uani 1 1 d . . . . .
S15 S -0.42426(6) 0.91133(18) -0.24704(7) 0.0732(5) Uani 1 1 d . . . . .
S16 S -0.24400(6) 0.85864(16) -0.47828(6) 0.0633(4) Uani 1 1 d . . . . .
S17 S -0.16764(5) 0.83480(13) -0.36337(5) 0.0485(3) Uani 1 1 d . . . . .
S18 S -0.16377(6) 0.79151(18) -0.53063(6) 0.0686(5) Uani 1 1 d . . . . .
S19 S -0.09375(6) 0.77135(15) -0.42539(6) 0.0587(4) Uani 1 1 d . . . . .
S20 S -0.06307(6) 0.71816(18) -0.52686(7) 0.0738(5) Uani 1 1 d . . . . .
C1 C -0.1834(3) 0.2170(7) -0.0667(3) 0.079(2) Uani 1 1 d . . . . .
C2 C -0.1803(2) 0.3410(7) -0.0564(3) 0.0723(19) Uani 1 1 d . . . . .
C3 C -0.1050(3) 0.2474(9) 0.0148(3) 0.098(3) Uani 1 1 d . . . . .
C4 C -0.3644(2) 0.2888(5) -0.2409(3) 0.0617(17) Uani 1 1 d . . . . .
C5 C -0.3608(2) 0.4109(5) -0.2338(3) 0.0643(18) Uani 1 1 d . . . . .
C6 C -0.4402(3) 0.3744(6) -0.3148(3) 0.0726(19) Uani 1 1 d . . . . .
C7 C -0.3365(2) 0.9020(4) -0.3585(2) 0.0447(13) Uani 1 1 d . . . . .
C8 C -0.30173(19) 0.9011(4) -0.3096(2) 0.0431(12) Uani 1 1 d . . . . .
C9 C -0.3830(2) 0.9059(5) -0.2818(2) 0.0492(14) Uani 1 1 d . . . . .
C10 C -0.1848(2) 0.8229(5) -0.4735(2) 0.0487(14) Uani 1 1 d . . . . .
C11 C -0.15138(19) 0.8141(4) -0.4234(2) 0.0435(12) Uani 1 1 d . . . . .
C12 C -0.1046(2) 0.7566(5) -0.4961(2) 0.0556(15) Uani 1 1 d . . . . .
C13 C -0.35702(17) 0.2774(4) -0.06408(19) 0.0342(11) Uani 1 1 d . . . . .
C14 C -0.38920(18) 0.3642(4) -0.0886(2) 0.0418(12) Uani 1 1 d . . . . .
H14A H -0.3832 0.4428 -0.0781 0.050 Uiso 1 1 calc R U . . .
C15 C -0.43088(18) 0.3339(4) -0.1293(2) 0.0412(12) Uani 1 1 d . . . . .
C16 C -0.43932(18) 0.2120(4) -0.1463(2) 0.0379(11) Uani 1 1 d . . . . .
C17 C -0.40676(18) 0.1296(4) -0.12111(19) 0.0381(11) Uani 1 1 d . . . . .
H17A H -0.4122 0.0514 -0.1325 0.046 Uiso 1 1 calc R U . . .
C18 C -0.36462(17) 0.1565(4) -0.07802(19) 0.0340(11) Uani 1 1 d . . . . .
C19 C -0.4841(2) 0.1793(5) -0.1905(2) 0.0557(15) Uani 1 1 d . . . . .
H19A H -0.4855 0.2248 -0.2231 0.084 Uiso 1 1 calc R U . . .
H19B H -0.5122 0.1956 -0.1778 0.084 Uiso 1 1 calc R U . . .
H19C H -0.4832 0.0966 -0.1987 0.084 Uiso 1 1 calc R U . . .
C20 C -0.4638(2) 0.5395(5) -0.1381(3) 0.076(2) Uani 1 1 d . . . . .
H20A H -0.4857 0.5828 -0.1677 0.091 Uiso 1 1 calc R U . . .
H20B H -0.4315 0.5711 -0.1337 0.091 Uiso 1 1 calc R U . . .
C21 C -0.4782(3) 0.5595(7) -0.0861(4) 0.103(3) Uani 1 1 d . . . . .
H21A H -0.4768 0.6425 -0.0779 0.155 Uiso 1 1 calc R U . . .
H21B H -0.4564 0.5177 -0.0565 0.155 Uiso 1 1 calc R U . . .
H21C H -0.5106 0.5312 -0.0905 0.155 Uiso 1 1 calc R U . . .
C22 C -0.29127(17) 0.1093(4) -0.00814(19) 0.0344(11) Uani 1 1 d . . . . .
C23 C -0.25572(18) 0.0318(4) 0.0237(2) 0.0396(12) Uani 1 1 d . . . . .
H23A H -0.2594 -0.0491 0.0172 0.048 Uiso 1 1 calc R U . . .
C24 C -0.21661(19) 0.0706(4) 0.0631(2) 0.0410(12) Uani 1 1 d . . . . .
C25 C -0.21093(18) 0.1958(4) 0.0734(2) 0.0392(12) Uani 1 1 d . . . . .
C26 C -0.24514(17) 0.2748(4) 0.0427(2) 0.0378(11) Uani 1 1 d . . . . .
H26A H -0.2415 0.3557 0.0490 0.045 Uiso 1 1 calc R U . . .
C27 C -0.28406(17) 0.2319(4) 0.00330(19) 0.0333(11) Uani 1 1 d . . . . .
C29 C -0.1630(2) 0.3546(5) 0.1320(2) 0.0571(15) Uani 1 1 d . . . . .
H29A H -0.1900 0.3830 0.1449 0.069 Uiso 1 1 calc R U . . .
H29B H -0.1603 0.4041 0.1015 0.069 Uiso 1 1 calc R U . . .
C30 C -0.1168(2) 0.3625(6) 0.1783(3) 0.083(2) Uani 1 1 d . . . . .
H30A H -0.1123 0.4423 0.1916 0.124 Uiso 1 1 calc R U . . .
H30B H -0.0899 0.3394 0.1647 0.124 Uiso 1 1 calc R U . . .
H30C H -0.1191 0.3108 0.2077 0.124 Uiso 1 1 calc R U . . .
C31 C -0.1787(2) -0.0144(5) 0.0960(2) 0.0613(17) Uani 1 1 d . . . . .
H31A H -0.1756 -0.0038 0.1346 0.092 Uiso 1 1 calc R U . . .
H31B H -0.1481 0.0012 0.0884 0.092 Uiso 1 1 calc R U . . .
H31C H -0.1884 -0.0942 0.0856 0.092 Uiso 1 1 calc R U . . .
C32 C -0.33184(17) 0.0729(4) -0.04884(19) 0.0327(11) Uani 1 1 d . . . . .
C33 C -0.33846(17) -0.0554(4) -0.06342(19) 0.0336(11) Uani 1 1 d . . . . .
C34 C -0.3135(2) -0.1007(4) -0.0990(2) 0.0459(13) Uani 1 1 d . . . . .
H34A H -0.2942 -0.0508 -0.1135 0.055 Uiso 1 1 calc R U . . .
C35 C -0.3168(2) -0.2188(4) -0.1134(2) 0.0467(13) Uani 1 1 d . . . . .
H35A H -0.2999 -0.2477 -0.1375 0.056 Uiso 1 1 calc R U . . .
C36 C -0.34482(19) -0.2933(4) -0.0922(2) 0.0477(13) Uani 1 1 d . . . . .
H36A H -0.3467 -0.3730 -0.1016 0.057 Uiso 1 1 calc R U . . .
C37 C -0.37018(18) -0.2509(4) -0.0569(2) 0.0408(12) Uani 1 1 d . . . . .
H37A H -0.3890 -0.3022 -0.0424 0.049 Uiso 1 1 calc R U . . .
C38 C -0.36787(16) -0.1311(4) -0.04254(18) 0.0304(10) Uani 1 1 d . . . . .
C39 C -0.39587(17) -0.0854(4) -0.0046(2) 0.0369(11) Uani 1 1 d . . . . .
C40 C -0.4549(2) -0.1311(6) 0.0424(3) 0.0713(19) Uani 1 1 d . . . . .
H40A H -0.4659 -0.0500 0.0355 0.086 Uiso 1 1 calc R U . . .
H40B H -0.4354 -0.1372 0.0803 0.086 Uiso 1 1 calc R U . . .
C41 C -0.4968(2) -0.2117(8) 0.0329(3) 0.091(2) Uani 1 1 d . . . . .
H41A H -0.5153 -0.1940 0.0585 0.136 Uiso 1 1 calc R U . . .
H41B H -0.4855 -0.2919 0.0380 0.136 Uiso 1 1 calc R U . . .
H41C H -0.5167 -0.2017 -0.0041 0.136 Uiso 1 1 calc R U . . .
C42 C -0.21563(16) 0.3601(4) -0.26422(18) 0.0324(10) Uani 1 1 d . . . . .
C43 C -0.25373(17) 0.3096(4) -0.30234(18) 0.0346(11) Uani 1 1 d . . . . .
H43A H -0.2565 0.2278 -0.3055 0.041 Uiso 1 1 calc R U . . .
C44 C -0.28847(17) 0.3834(4) -0.33649(18) 0.0354(11) Uani 1 1 d . . . . .
C45 C -0.28332(17) 0.5097(4) -0.3306(2) 0.0377(11) Uani 1 1 d . . . . .
C46 C -0.24587(18) 0.5559(4) -0.29192(19) 0.0381(12) Uani 1 1 d . . . . .
H46A H -0.2434 0.6377 -0.2883 0.046 Uiso 1 1 calc R U . . .
C47 C -0.20990(17) 0.4840(4) -0.25630(17) 0.0322(10) Uani 1 1 d . . . . .
C48 C -0.33691(17) 0.2132(4) -0.3844(2) 0.0376(11) Uani 1 1 d . . . . .
H48A H -0.3383 0.1746 -0.3504 0.045 Uiso 1 1 calc R U . . .
H48B H -0.3113 0.1765 -0.3972 0.045 Uiso 1 1 calc R U . . .
C49 C -0.38511(19) 0.1986(5) -0.4276(2) 0.0498(14) Uani 1 1 d . . . . .
H49A H -0.3908 0.1163 -0.4361 0.075 Uiso 1 1 calc R U . . .
H49B H -0.3842 0.2409 -0.4604 0.075 Uiso 1 1 calc R U . . .
H49C H -0.4107 0.2295 -0.4136 0.075 Uiso 1 1 calc R U . . .
C50 C -0.3201(2) 0.5893(5) -0.3676(2) 0.0636(18) Uani 1 1 d . . . . .
H50A H -0.3519 0.5684 -0.3651 0.095 Uiso 1 1 calc R U . . .
H50B H -0.3184 0.5801 -0.4050 0.095 Uiso 1 1 calc R U . . .
H50C H -0.3134 0.6699 -0.3563 0.095 Uiso 1 1 calc R U . . .
C51 C -0.13802(17) 0.4493(4) -0.18254(18) 0.0328(10) Uani 1 1 d . . . . .
C52 C -0.09752(17) 0.4834(4) -0.13882(19) 0.0386(12) Uani 1 1 d . . . . .
H52A H -0.0928 0.5633 -0.1304 0.046 Uiso 1 1 calc R U . . .
C53 C -0.06553(18) 0.4046(4) -0.10898(19) 0.0417(12) Uani 1 1 d . . . . .
C54 C -0.07255(18) 0.2804(4) -0.12069(19) 0.0392(12) Uani 1 1 d . . . . .
C55 C -0.11238(17) 0.2445(4) -0.16324(19) 0.0379(11) Uani 1 1 d . . . . .
H55A H -0.1175 0.1646 -0.1716 0.045 Uiso 1 1 calc R U . . .
C56 C -0.14372(17) 0.3270(4) -0.19250(18) 0.0345(11) Uani 1 1 d . . . . .
C57 C -0.0422(2) 0.0750(5) -0.0962(3) 0.0586(16) Uani 1 1 d . . . . .
H57A H -0.0758 0.0494 -0.1050 0.070 Uiso 1 1 calc R U . . .
H57B H -0.0254 0.0392 -0.0614 0.070 Uiso 1 1 calc R U . . .
C58 C -0.0202(3) 0.0324(6) -0.1399(3) 0.087(2) Uani 1 1 d . . . . .
H58A H -0.0247 -0.0516 -0.1441 0.130 Uiso 1 1 calc R U . . .
H58B H 0.0137 0.0503 -0.1297 0.130 Uiso 1 1 calc R U . . .
H58C H -0.0356 0.0708 -0.1741 0.130 Uiso 1 1 calc R U . . .
C59 C -0.0234(2) 0.4456(5) -0.0636(2) 0.0625(17) Uani 1 1 d . . . . .
H59A H -0.0230 0.4041 -0.0302 0.094 Uiso 1 1 calc R U . . .
H59B H -0.0262 0.5290 -0.0580 0.094 Uiso 1 1 calc R U . . .
H59C H 0.0062 0.4301 -0.0735 0.094 Uiso 1 1 calc R U . . .
C60 C -0.17103(17) 0.5283(4) -0.21503(18) 0.0327(10) Uani 1 1 d . . . . .
C61 C -0.16799(17) 0.6584(4) -0.20269(17) 0.0323(10) Uani 1 1 d . . . . .
C62 C -0.20154(18) 0.7047(4) -0.17751(19) 0.0387(11) Uani 1 1 d . . . . .
H62A H -0.2253 0.6559 -0.1705 0.046 Uiso 1 1 calc R U . . .
C63 C -0.20002(19) 0.8227(4) -0.1627(2) 0.0418(12) Uani 1 1 d . . . . .
H63A H -0.2226 0.8523 -0.1456 0.050 Uiso 1 1 calc R U . . .
C64 C -0.16570(19) 0.8959(4) -0.1730(2) 0.0448(13) Uani 1 1 d . . . . .
H64A H -0.1650 0.9752 -0.1631 0.054 Uiso 1 1 calc R U . . .
C65 C -0.13223(18) 0.8524(4) -0.1980(2) 0.0431(12) Uani 1 1 d . . . . .
H65A H -0.1088 0.9028 -0.2048 0.052 Uiso 1 1 calc R U . . .
C66 C -0.13267(17) 0.7338(4) -0.21339(18) 0.0353(11) Uani 1 1 d . . . . .
C67 C -0.09706(19) 0.6889(5) -0.2424(2) 0.0455(13) Uani 1 1 d . . . . .
C68 C -0.0242(3) 0.7383(7) -0.2664(3) 0.087(2) Uani 1 1 d . . . . .
H68A H -0.0391 0.7104 -0.3036 0.104 Uiso 1 1 calc R U . . .
H68B H -0.0032 0.6764 -0.2465 0.104 Uiso 1 1 calc R U . . .
C69 C 0.0039(4) 0.8457(9) -0.2682(5) 0.144(4) Uani 1 1 d . . . . .
H69A H 0.0288 0.8288 -0.2862 0.216 Uiso 1 1 calc R U . . .
H69B H 0.0184 0.8727 -0.2314 0.216 Uiso 1 1 calc R U . . .
H69C H -0.0171 0.9059 -0.2884 0.216 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C27 1.359(5) . ?
O1 C13 1.367(5) . ?
O2 C39 1.201(6) . ?
O3 C39 1.327(6) . ?
O3 C40 1.452(6) . ?
O4 C42 1.370(5) . ?
O4 C56 1.373(5) . ?
O5 C67 1.191(6) . ?
O6 C67 1.338(6) . ?
O6 C68 1.456(7) . ?
N1 C15 1.350(6) . ?
N1 C20 1.458(7) . ?
N1 H1A 0.7930 . ?
N2 C25 1.363(6) . ?
N2 C29 1.446(7) . ?
N2 H2A 0.7508 . ?
N3 C44 1.343(6) . ?
N3 C48 1.458(6) . ?
N3 H3A 0.8600 . ?
N4 C54 1.350(6) . ?
N4 C57 1.456(7) . ?
N4 H4A 0.8600 . ?
Ni1 S6 2.155(2) . ?
Ni1 S2 2.156(2) . ?
Ni1 S1 2.156(2) . ?
Ni1 S7 2.162(2) . ?
Ni2 S16 2.1511(16) . ?
Ni2 S12 2.1554(15) . ?
Ni2 S17 2.1622(16) . ?
Ni2 S11 2.1699(16) . ?
S1 C1 1.677(9) . ?
S2 C2 1.693(7) . ?
S3 C3 1.699(10) . ?
S3 C1 1.729(7) . ?
S4 C3 1.750(9) . ?
S4 C2 1.751(7) . ?
S5 C3 1.644(8) . ?
S6 C4 1.717(7) . ?
S7 C5 1.727(7) . ?
S8 C4 1.721(7) . ?
S8 C6 1.737(7) . ?
S9 C5 1.707(7) . ?
S9 C6 1.771(7) . ?
S10 C6 1.609(8) . ?
S11 C7 1.717(5) . ?
S12 C8 1.709(6) . ?
S13 C9 1.731(6) . ?
S13 C7 1.747(6) . ?
S14 C9 1.721(6) . ?
S14 C8 1.736(5) . ?
S15 C9 1.648(6) . ?
S16 C10 1.715(6) . ?
S17 C11 1.711(5) . ?
S18 C12 1.732(6) . ?
S18 C10 1.737(5) . ?
S19 C12 1.730(6) . ?
S19 C11 1.733(6) . ?
S20 C12 1.642(6) . ?
C1 C2 1.424(10) . ?
C4 C5 1.393(8) . ?
C7 C8 1.362(7) . ?
C10 C11 1.369(7) . ?
C13 C14 1.375(7) . ?
C13 C18 1.414(6) . ?
C14 C15 1.392(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.444(7) . ?
C16 C17 1.352(7) . ?
C16 C19 1.502(7) . ?
C17 C18 1.424(7) . ?
C17 H17A 0.9300 . ?
C18 C32 1.396(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.488(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C32 1.391(6) . ?
C22 C23 1.419(7) . ?
C22 C27 1.420(6) . ?
C23 C24 1.356(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.441(7) . ?
C24 C31 1.519(7) . ?
C25 C26 1.397(7) . ?
C26 C27 1.368(6) . ?
C26 H26A 0.9300 . ?
C29 C30 1.513(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.496(6) . ?
C33 C34 1.384(6) . ?
C33 C38 1.398(6) . ?
C34 C35 1.381(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.367(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.375(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.399(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.492(6) . ?
C40 C41 1.474(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.371(6) . ?
C42 C47 1.419(6) . ?
C43 C44 1.404(6) . ?
C43 H43A 0.9300 . ?
C44 C45 1.440(6) . ?
C45 C46 1.347(6) . ?
C45 C50 1.505(7) . ?
C46 C47 1.427(6) . ?
C46 H46A 0.9300 . ?
C47 C60 1.397(6) . ?
C48 C49 1.522(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C60 1.396(6) . ?
C51 C56 1.407(6) . ?
C51 C52 1.423(6) . ?
C52 C53 1.353(7) . ?
C52 H52A 0.9300 . ?
C53 C54 1.439(7) . ?
C53 C59 1.497(7) . ?
C54 C55 1.401(6) . ?
C55 C56 1.367(6) . ?
C55 H55A 0.9300 . ?
C57 C58 1.485(9) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 C61 1.502(6) . ?
C61 C62 1.387(6) . ?
C61 C66 1.403(6) . ?
C62 C63 1.384(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.362(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.370(7) . ?
C64 H64A 0.9300 . ?
C65 C66 1.395(7) . ?
C65 H65A 0.9300 . ?
C66 C67 1.492(7) . ?
C68 C69 1.465(11) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O1 C13 120.8(4) . . ?
C39 O3 C40 116.6(4) . . ?
C42 O4 C56 120.3(4) . . ?
C67 O6 C68 117.4(5) . . ?
C15 N1 C20 125.6(5) . . ?
C15 N1 H1A 118.5 . . ?
C20 N1 H1A 115.2 . . ?
C25 N2 C29 125.0(4) . . ?
C25 N2 H2A 114.5 . . ?
C29 N2 H2A 120.3 . . ?
C44 N3 C48 125.3(4) . . ?
C44 N3 H3A 117.3 . . ?
C48 N3 H3A 117.3 . . ?
C54 N4 C57 125.9(4) . . ?
C54 N4 H4A 117.1 . . ?
C57 N4 H4A 117.1 . . ?
S6 Ni1 S2 177.38(8) . . ?
S6 Ni1 S1 86.21(8) . . ?
S2 Ni1 S1 93.27(8) . . ?
S6 Ni1 S7 93.16(8) . . ?
S2 Ni1 S7 87.46(7) . . ?
S1 Ni1 S7 177.58(8) . . ?
S16 Ni2 S12 177.60(7) . . ?
S16 Ni2 S17 93.35(6) . . ?
S12 Ni2 S17 85.30(6) . . ?
S16 Ni2 S11 88.08(6) . . ?
S12 Ni2 S11 93.47(6) . . ?
S17 Ni2 S11 173.98(7) . . ?
C1 S1 Ni1 103.3(3) . . ?
C2 S2 Ni1 102.4(3) . . ?
C3 S3 C1 100.2(4) . . ?
C3 S4 C2 97.5(4) . . ?
C4 S6 Ni1 103.0(2) . . ?
C5 S7 Ni1 103.1(2) . . ?
C4 S8 C6 99.4(3) . . ?
C5 S9 C6 99.2(3) . . ?
C7 S11 Ni2 101.19(19) . . ?
C8 S12 Ni2 101.88(18) . . ?
C9 S13 C7 97.8(3) . . ?
C9 S14 C8 97.8(3) . . ?
C10 S16 Ni2 102.27(18) . . ?
C11 S17 Ni2 102.22(19) . . ?
C12 S18 C10 98.1(3) . . ?
C12 S19 C11 98.3(3) . . ?
C2 C1 S1 120.1(5) . . ?
C2 C1 S3 113.8(6) . . ?
S1 C1 S3 126.1(5) . . ?
C1 C2 S2 120.9(6) . . ?
C1 C2 S4 115.5(6) . . ?
S2 C2 S4 123.6(5) . . ?
S5 C3 S3 125.7(6) . . ?
S5 C3 S4 121.3(6) . . ?
S3 C3 S4 113.0(4) . . ?
C5 C4 S6 121.0(5) . . ?
C5 C4 S8 115.7(5) . . ?
S6 C4 S8 123.2(4) . . ?
C4 C5 S9 115.5(5) . . ?
C4 C5 S7 119.8(6) . . ?
S9 C5 S7 124.7(4) . . ?
S10 C6 S8 124.8(4) . . ?
S10 C6 S9 125.2(4) . . ?
S8 C6 S9 110.1(4) . . ?
C8 C7 S11 121.6(4) . . ?
C8 C7 S13 115.1(4) . . ?
S11 C7 S13 123.3(3) . . ?
C7 C8 S12 121.3(4) . . ?
C7 C8 S14 116.5(4) . . ?
S12 C8 S14 122.2(3) . . ?
S15 C9 S14 122.9(3) . . ?
S15 C9 S13 124.2(3) . . ?
S14 C9 S13 112.9(3) . . ?
C11 C10 S16 121.2(4) . . ?
C11 C10 S18 115.8(4) . . ?
S16 C10 S18 123.0(3) . . ?
C10 C11 S17 121.0(4) . . ?
C10 C11 S19 115.6(4) . . ?
S17 C11 S19 123.3(3) . . ?
S20 C12 S19 123.8(4) . . ?
S20 C12 S18 124.0(3) . . ?
S19 C12 S18 112.2(3) . . ?
O1 C13 C14 117.0(4) . . ?
O1 C13 C18 120.4(4) . . ?
C14 C13 C18 122.6(5) . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
N1 C15 C14 121.9(5) . . ?
N1 C15 C16 118.3(5) . . ?
C14 C15 C16 119.7(4) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 C19 121.6(5) . . ?
C15 C16 C19 119.8(5) . . ?
C16 C17 C18 123.3(4) . . ?
C16 C17 H17A 118.4 . . ?
C18 C17 H17A 118.4 . . ?
C32 C18 C13 119.2(4) . . ?
C32 C18 C17 124.8(4) . . ?
C13 C18 C17 116.0(4) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 C21 113.5(6) . . ?
N1 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N1 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C22 C23 124.5(4) . . ?
C32 C22 C27 119.1(4) . . ?
C23 C22 C27 116.5(4) . . ?
C24 C23 C22 122.8(4) . . ?
C24 C23 H23A 118.6 . . ?
C22 C23 H23A 118.6 . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 C31 121.7(5) . . ?
C25 C24 C31 119.5(5) . . ?
N2 C25 C26 121.8(4) . . ?
N2 C25 C24 118.3(5) . . ?
C26 C25 C24 120.0(5) . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
O1 C27 C26 116.9(4) . . ?
O1 C27 C22 120.5(4) . . ?
C26 C27 C22 122.6(4) . . ?
N2 C29 C30 110.1(5) . . ?
N2 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N2 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 C18 120.0(4) . . ?
C22 C32 C33 119.6(4) . . ?
C18 C32 C33 120.3(4) . . ?
C34 C33 C38 118.8(4) . . ?
C34 C33 C32 117.7(4) . . ?
C38 C33 C32 123.5(4) . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C33 C38 C37 119.2(4) . . ?
C33 C38 C39 120.5(4) . . ?
C37 C38 C39 120.2(4) . . ?
O2 C39 O3 123.2(5) . . ?
O2 C39 C38 124.8(4) . . ?
O3 C39 C38 112.0(4) . . ?
O3 C40 C41 107.4(5) . . ?
O3 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O3 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 C43 116.5(4) . . ?
O4 C42 C47 120.1(4) . . ?
C43 C42 C47 123.4(4) . . ?
C42 C43 C44 118.9(4) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
N3 C44 C43 121.4(4) . . ?
N3 C44 C45 119.3(4) . . ?
C43 C44 C45 119.4(4) . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 C50 120.4(4) . . ?
C44 C45 C50 119.6(4) . . ?
C45 C46 C47 122.4(4) . . ?
C45 C46 H46A 118.8 . . ?
C47 C46 H46A 118.8 . . ?
C60 C47 C42 119.9(4) . . ?
C60 C47 C46 124.2(4) . . ?
C42 C47 C46 116.0(4) . . ?
N3 C48 C49 109.4(4) . . ?
N3 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
N3 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C60 C51 C56 119.8(4) . . ?
C60 C51 C52 124.4(4) . . ?
C56 C51 C52 115.9(4) . . ?
C53 C52 C51 122.8(4) . . ?
C53 C52 H52A 118.6 . . ?
C51 C52 H52A 118.6 . . ?
C52 C53 C54 119.5(4) . . ?
C52 C53 C59 120.6(5) . . ?
C54 C53 C59 119.9(5) . . ?
N4 C54 C55 122.6(5) . . ?
N4 C54 C53 118.7(4) . . ?
C55 C54 C53 118.8(4) . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C55 C56 O4 116.0(4) . . ?
C55 C56 C51 123.2(4) . . ?
O4 C56 C51 120.8(4) . . ?
N4 C57 C58 113.0(5) . . ?
N4 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
N4 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51 C60 C47 119.2(4) . . ?
C51 C60 C61 120.9(4) . . ?
C47 C60 C61 119.7(4) . . ?
C62 C61 C66 118.7(4) . . ?
C62 C61 C60 117.1(4) . . ?
C66 C61 C60 124.2(4) . . ?
C63 C62 C61 120.8(5) . . ?
C63 C62 H62A 119.6 . . ?
C61 C62 H62A 119.6 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63A 119.7 . . ?
C62 C63 H63A 119.7 . . ?
C63 C64 C65 119.8(5) . . ?
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 C66 121.1(5) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 119.0(4) . . ?
C65 C66 C67 120.4(5) . . ?
C61 C66 C67 120.5(4) . . ?
O5 C67 O6 123.8(5) . . ?
O5 C67 C66 125.6(5) . . ?
O6 C67 C66 110.5(5) . . ?
O6 C68 C69 107.8(6) . . ?
O6 C68 H68A 110.2 . . ?
C69 C68 H68A 110.2 . . ?
O6 C68 H68B 110.2 . . ?
C69 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S1 C1 C2 -1.2(5) . . . . ?
Ni1 S1 C1 S3 179.0(3) . . . . ?
C3 S3 C1 C2 -0.3(5) . . . . ?
C3 S3 C1 S1 179.5(4) . . . . ?
S1 C1 C2 S2 1.3(8) . . . . ?
S3 C1 C2 S2 -178.8(3) . . . . ?
S1 C1 C2 S4 -179.2(3) . . . . ?
S3 C1 C2 S4 0.6(6) . . . . ?
Ni1 S2 C2 C1 -0.7(6) . . . . ?
Ni1 S2 C2 S4 179.9(3) . . . . ?
C3 S4 C2 C1 -0.6(5) . . . . ?
C3 S4 C2 S2 178.8(4) . . . . ?
C1 S3 C3 S5 -178.3(5) . . . . ?
C1 S3 C3 S4 -0.1(4) . . . . ?
C2 S4 C3 S5 178.7(4) . . . . ?
C2 S4 C3 S3 0.4(4) . . . . ?
Ni1 S6 C4 C5 0.9(5) . . . . ?
Ni1 S6 C4 S8 -180.0(3) . . . . ?
C6 S8 C4 C5 1.3(5) . . . . ?
C6 S8 C4 S6 -177.8(4) . . . . ?
S6 C4 C5 S9 178.4(3) . . . . ?
S8 C4 C5 S9 -0.8(6) . . . . ?
S6 C4 C5 S7 -0.7(7) . . . . ?
S8 C4 C5 S7 -179.9(3) . . . . ?
C6 S9 C5 C4 -0.2(5) . . . . ?
C6 S9 C5 S7 178.8(4) . . . . ?
Ni1 S7 C5 C4 0.1(5) . . . . ?
Ni1 S7 C5 S9 -178.9(3) . . . . ?
C4 S8 C6 S10 178.5(4) . . . . ?
C4 S8 C6 S9 -1.4(4) . . . . ?
C5 S9 C6 S10 -178.8(4) . . . . ?
C5 S9 C6 S8 1.1(4) . . . . ?
Ni2 S11 C7 C8 4.4(5) . . . . ?
Ni2 S11 C7 S13 -174.2(3) . . . . ?
C9 S13 C7 C8 -0.4(4) . . . . ?
C9 S13 C7 S11 178.3(3) . . . . ?
S11 C7 C8 S12 1.0(6) . . . . ?
S13 C7 C8 S12 179.6(3) . . . . ?
S11 C7 C8 S14 -177.4(3) . . . . ?
S13 C7 C8 S14 1.3(6) . . . . ?
Ni2 S12 C8 C7 -5.8(5) . . . . ?
Ni2 S12 C8 S14 172.5(3) . . . . ?
C9 S14 C8 C7 -1.5(5) . . . . ?
C9 S14 C8 S12 -179.9(3) . . . . ?
C8 S14 C9 S15 -178.4(4) . . . . ?
C8 S14 C9 S13 1.2(3) . . . . ?
C7 S13 C9 S15 178.9(4) . . . . ?
C7 S13 C9 S14 -0.7(3) . . . . ?
Ni2 S16 C10 C11 -1.2(5) . . . . ?
Ni2 S16 C10 S18 176.8(3) . . . . ?
C12 S18 C10 C11 1.3(5) . . . . ?
C12 S18 C10 S16 -176.8(4) . . . . ?
S16 C10 C11 S17 1.7(7) . . . . ?
S18 C10 C11 S17 -176.5(3) . . . . ?
S16 C10 C11 S19 177.5(3) . . . . ?
S18 C10 C11 S19 -0.7(6) . . . . ?
Ni2 S17 C11 C10 -1.1(5) . . . . ?
Ni2 S17 C11 S19 -176.5(3) . . . . ?
C12 S19 C11 C10 -0.2(5) . . . . ?
C12 S19 C11 S17 175.5(4) . . . . ?
C11 S19 C12 S20 179.2(4) . . . . ?
C11 S19 C12 S18 1.1(4) . . . . ?
C10 S18 C12 S20 -179.5(4) . . . . ?
C10 S18 C12 S19 -1.4(4) . . . . ?
C27 O1 C13 C14 178.1(4) . . . . ?
C27 O1 C13 C18 -0.8(6) . . . . ?
O1 C13 C14 C15 -179.5(4) . . . . ?
C18 C13 C14 C15 -0.7(7) . . . . ?
C20 N1 C15 C14 -6.1(9) . . . . ?
C20 N1 C15 C16 173.9(6) . . . . ?
C13 C14 C15 N1 178.4(5) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
N1 C15 C16 C17 -178.4(5) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
N1 C15 C16 C19 0.5(7) . . . . ?
C14 C15 C16 C19 -179.6(5) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C19 C16 C17 C18 -178.1(5) . . . . ?
O1 C13 C18 C32 2.8(7) . . . . ?
C14 C13 C18 C32 -176.0(4) . . . . ?
O1 C13 C18 C17 -178.4(4) . . . . ?
C14 C13 C18 C17 2.8(7) . . . . ?
C16 C17 C18 C32 175.9(5) . . . . ?
C16 C17 C18 C13 -2.8(7) . . . . ?
C15 N1 C20 C21 -74.4(8) . . . . ?
C32 C22 C23 C24 -179.9(5) . . . . ?
C27 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C22 C23 C24 C31 -179.1(5) . . . . ?
C29 N2 C25 C26 5.3(8) . . . . ?
C29 N2 C25 C24 -174.6(5) . . . . ?
C23 C24 C25 N2 179.3(5) . . . . ?
C31 C24 C25 N2 -1.3(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C31 C24 C25 C26 178.8(5) . . . . ?
N2 C25 C26 C27 -179.3(4) . . . . ?
C24 C25 C26 C27 0.6(7) . . . . ?
C13 O1 C27 C26 -179.8(4) . . . . ?
C13 O1 C27 C22 -1.5(6) . . . . ?
C25 C26 C27 O1 178.0(4) . . . . ?
C25 C26 C27 C22 -0.3(7) . . . . ?
C32 C22 C27 O1 1.7(7) . . . . ?
C23 C22 C27 O1 -178.3(4) . . . . ?
C32 C22 C27 C26 179.9(4) . . . . ?
C23 C22 C27 C26 0.0(7) . . . . ?
C25 N2 C29 C30 178.3(5) . . . . ?
C23 C22 C32 C18 -179.7(4) . . . . ?
C27 C22 C32 C18 0.4(7) . . . . ?
C23 C22 C32 C33 -3.4(7) . . . . ?
C27 C22 C32 C33 176.7(4) . . . . ?
C13 C18 C32 C22 -2.5(7) . . . . ?
C17 C18 C32 C22 178.8(4) . . . . ?
C13 C18 C32 C33 -178.8(4) . . . . ?
C17 C18 C32 C33 2.5(7) . . . . ?
C22 C32 C33 C34 -81.2(6) . . . . ?
C18 C32 C33 C34 95.1(6) . . . . ?
C22 C32 C33 C38 98.0(6) . . . . ?
C18 C32 C33 C38 -85.7(6) . . . . ?
C38 C33 C34 C35 -0.9(8) . . . . ?
C32 C33 C34 C35 178.4(5) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C34 C35 C36 C37 0.6(9) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C34 C33 C38 C37 1.8(7) . . . . ?
C32 C33 C38 C37 -177.4(4) . . . . ?
C34 C33 C38 C39 -179.2(4) . . . . ?
C32 C33 C38 C39 1.6(7) . . . . ?
C36 C37 C38 C33 -1.6(7) . . . . ?
C36 C37 C38 C39 179.4(5) . . . . ?
C40 O3 C39 O2 -0.1(8) . . . . ?
C40 O3 C39 C38 178.5(5) . . . . ?
C33 C38 C39 O2 -10.2(7) . . . . ?
C37 C38 C39 O2 168.8(5) . . . . ?
C33 C38 C39 O3 171.3(4) . . . . ?
C37 C38 C39 O3 -9.7(6) . . . . ?
C39 O3 C40 C41 161.2(5) . . . . ?
C56 O4 C42 C43 -178.0(4) . . . . ?
C56 O4 C42 C47 1.7(6) . . . . ?
O4 C42 C43 C44 -178.6(4) . . . . ?
C47 C42 C43 C44 1.7(7) . . . . ?
C48 N3 C44 C43 0.4(8) . . . . ?
C48 N3 C44 C45 -179.1(5) . . . . ?
C42 C43 C44 N3 -179.7(4) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
N3 C44 C45 C46 178.4(5) . . . . ?
C43 C44 C45 C46 -1.1(8) . . . . ?
N3 C44 C45 C50 -1.3(8) . . . . ?
C43 C44 C45 C50 179.2(5) . . . . ?
C44 C45 C46 C47 0.9(8) . . . . ?
C50 C45 C46 C47 -179.3(5) . . . . ?
O4 C42 C47 C60 -2.3(7) . . . . ?
C43 C42 C47 C60 177.4(4) . . . . ?
O4 C42 C47 C46 178.5(4) . . . . ?
C43 C42 C47 C46 -1.8(7) . . . . ?
C45 C46 C47 C60 -178.8(5) . . . . ?
C45 C46 C47 C42 0.5(7) . . . . ?
C44 N3 C48 C49 176.1(5) . . . . ?
C60 C51 C52 C53 -178.3(5) . . . . ?
C56 C51 C52 C53 1.3(7) . . . . ?
C51 C52 C53 C54 -1.1(8) . . . . ?
C51 C52 C53 C59 179.6(5) . . . . ?
C57 N4 C54 C55 -0.3(8) . . . . ?
C57 N4 C54 C53 179.7(5) . . . . ?
C52 C53 C54 N4 -179.4(5) . . . . ?
C59 C53 C54 N4 -0.1(8) . . . . ?
C52 C53 C54 C55 0.5(8) . . . . ?
C59 C53 C54 C55 179.8(5) . . . . ?
N4 C54 C55 C56 179.7(5) . . . . ?
C53 C54 C55 C56 -0.3(7) . . . . ?
C54 C55 C56 O4 -178.9(4) . . . . ?
C54 C55 C56 C51 0.6(8) . . . . ?
C42 O4 C56 C55 179.9(4) . . . . ?
C42 O4 C56 C51 0.4(6) . . . . ?
C60 C51 C56 C55 178.6(5) . . . . ?
C52 C51 C56 C55 -1.1(7) . . . . ?
C60 C51 C56 O4 -1.9(7) . . . . ?
C52 C51 C56 O4 178.4(4) . . . . ?
C54 N4 C57 C58 83.8(7) . . . . ?
C56 C51 C60 C47 1.4(7) . . . . ?
C52 C51 C60 C47 -179.0(4) . . . . ?
C56 C51 C60 C61 175.5(4) . . . . ?
C52 C51 C60 C61 -4.9(7) . . . . ?
C42 C47 C60 C51 0.7(7) . . . . ?
C46 C47 C60 C51 179.9(4) . . . . ?
C42 C47 C60 C61 -173.5(4) . . . . ?
C46 C47 C60 C61 5.7(7) . . . . ?
C51 C60 C61 C62 -104.0(5) . . . . ?
C47 C60 C61 C62 70.1(6) . . . . ?
C51 C60 C61 C66 73.9(6) . . . . ?
C47 C60 C61 C66 -112.0(5) . . . . ?
C66 C61 C62 C63 -0.6(7) . . . . ?
C60 C61 C62 C63 177.4(4) . . . . ?
C61 C62 C63 C64 0.5(8) . . . . ?
C62 C63 C64 C65 -0.3(8) . . . . ?
C63 C64 C65 C66 0.2(8) . . . . ?
C64 C65 C66 C61 -0.3(7) . . . . ?
C64 C65 C66 C67 177.8(5) . . . . ?
C62 C61 C66 C65 0.5(7) . . . . ?
C60 C61 C66 C65 -177.3(4) . . . . ?
C62 C61 C66 C67 -177.6(4) . . . . ?
C60 C61 C66 C67 4.6(7) . . . . ?
C68 O6 C67 O5 1.4(9) . . . . ?
C68 O6 C67 C66 -178.1(5) . . . . ?
C65 C66 C67 O5 -165.3(5) . . . . ?
C61 C66 C67 O5 12.8(8) . . . . ?
C65 C66 C67 O6 14.2(7) . . . . ?
C61 C66 C67 O6 -167.8(4) . . . . ?
C67 O6 C68 C69 166.7(7) . . . . ?

_refine_diff_density_max         1.583
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/6



