# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

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

data_iub513sr
_database_code_depnum_ccdc_archive 'CCDC 2354137'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H49 Co N10 O4 S2, 2(N O3), H2 O'
_chemical_formula_sum            'C40 H51 Co N12 O11 S2'
_chemical_formula_weight         998.97

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'
Co Co 0.3494 0.9721 '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'

_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                   19.607(3)
_cell_length_b                   17.3104(15)
_cell_length_c                   15.5505(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.389(10)
_cell_angle_gamma                90
_cell_volume                     4978.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47475
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.71

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_T_max  0.9271
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52271
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10169
_reflns_number_gt                5553
_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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_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)+(0.0656P)²] 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         10169
_refine_ls_number_parameters     602
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1208
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_restrained_S_all      0.918
_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
Co Co 0.33946(2) 0.43381(2) 0.50746(3) 0.01996(13) Uani 1 1 d . . . . .
S1 S 0.37210(5) 0.42576(5) 0.38507(5) 0.0238(2) Uani 1 1 d . . . . .
S2 S 0.38610(5) 0.31843(4) 0.55357(5) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.51675(14) 0.30878(13) 0.91556(17) 0.0406(7) Uani 1 1 d . . . . .
O2 O 0.07102(16) 0.2702(2) -0.08023(17) 0.0626(9) Uani 1 1 d . . . . .
H20 H 0.0310 0.2650 -0.0722 0.094 Uiso 1 1 calc R U . . .
N1 N 0.28481(14) 0.43215(13) 0.60343(16) 0.0207(6) Uani 1 1 d . . . . .
N2 N 0.25255(14) 0.38900(14) 0.43391(16) 0.0202(6) Uani 1 1 d . . . . .
N3 N 0.23897(14) 0.36191(14) 0.34574(16) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.29291(15) 0.35534(14) 0.23427(17) 0.0262(7) Uani 1 1 d . . . . .
H40 H 0.3348 0.3559 0.2249 0.031 Uiso 1 1 calc R U . . .
N5 N 0.41259(15) 0.42205(13) 0.82548(17) 0.0239(7) Uani 1 1 d . . . . .
H50 H 0.3914 0.4352 0.8740 0.029 Uiso 1 1 calc R U . . .
C1 C 0.30182(19) 0.45209(17) 0.6927(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.25024(19) 0.45201(18) 0.7362(2) 0.0264(8) Uani 1 1 d . . . . .
H2 H 0.2632 0.4689 0.7977 0.032 Uiso 1 1 calc R U . . .
C3 C 0.18142(19) 0.42808(19) 0.6918(2) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.1461 0.4284 0.7214 0.035 Uiso 1 1 calc R U . . .
C4 C 0.16393(19) 0.40320(18) 0.6024(2) 0.0265(8) Uani 1 1 d . . . . .
H4 H 0.1168 0.3844 0.5703 0.032 Uiso 1 1 calc R U . . .
C5 C 0.21620(19) 0.40606(17) 0.5604(2) 0.0223(8) Uani 1 1 d . . . . .
C6 C 0.20095(18) 0.38072(17) 0.4685(2) 0.0235(8) Uani 1 1 d . . . . .
H6 H 0.1555 0.3590 0.4344 0.028 Uiso 1 1 calc R U . . .
C7 C 0.29541(18) 0.37616(17) 0.3191(2) 0.0229(8) Uani 1 1 d . . . . .
C8 C 0.37895(19) 0.47292(18) 0.7447(2) 0.0270(8) Uani 1 1 d . . . . .
H8A H 0.4077 0.4695 0.7033 0.032 Uiso 1 1 calc R U . . .
H8B H 0.3807 0.5271 0.7657 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4012(2) 0.33746(17) 0.8040(2) 0.0316(9) Uani 1 1 d . . . . .
H9A H 0.3491 0.3250 0.7852 0.038 Uiso 1 1 calc R U . . .
H9B H 0.4189 0.3240 0.7532 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4414(2) 0.29248(19) 0.8865(2) 0.0373(10) Uani 1 1 d . . . . .
H10A H 0.4223 0.3051 0.9363 0.045 Uiso 1 1 calc R U . . .
H10B H 0.4337 0.2366 0.8731 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5302(2) 0.38806(19) 0.9392(2) 0.0374(9) Uani 1 1 d . . . . .
H11A H 0.5828 0.3981 0.9587 0.045 Uiso 1 1 calc R U . . .
H11B H 0.5133 0.4002 0.9910 0.045 Uiso 1 1 calc R U . . .
C12 C 0.49257(18) 0.43867(19) 0.8610(2) 0.0319(9) Uani 1 1 d . . . . .
H12A H 0.5132 0.4305 0.8116 0.038 Uiso 1 1 calc R U . . .
H12B H 0.5004 0.4934 0.8803 0.038 Uiso 1 1 calc R U . . .
C13 C 0.23306(19) 0.33282(17) 0.1584(2) 0.0242(8) Uani 1 1 d . . . . .
C14 C 0.1661(2) 0.31218(18) 0.1621(2) 0.0296(9) Uani 1 1 d . . . . .
H14 H 0.1581 0.3119 0.2191 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1105(2) 0.2920(2) 0.0839(2) 0.0368(10) Uani 1 1 d . . . . .
C16 C 0.1229(2) 0.2928(2) 0.0010(2) 0.0379(10) Uani 1 1 d . . . . .
C17 C 0.1891(2) 0.31410(19) -0.0053(2) 0.0330(9) Uani 1 1 d . . . . .
C18 C 0.2444(2) 0.33350(17) 0.0739(2) 0.0279(8) Uani 1 1 d . . . . .
H18 H 0.2905 0.3474 0.0709 0.034 Uiso 1 1 calc R U . . .
C19 C 0.0376(2) 0.2708(3) 0.0901(3) 0.0584(13) Uani 1 1 d . . . . .
H19A H 0.0405 0.2695 0.1542 0.088 Uiso 1 1 calc R U . . .
H19B H 0.0232 0.2198 0.0627 0.088 Uiso 1 1 calc R U . . .
H19C H 0.0017 0.3092 0.0573 0.088 Uiso 1 1 calc R U . . .
C20 C 0.2007(2) 0.3201(2) -0.0966(2) 0.0446(11) Uani 1 1 d . . . . .
H20A H 0.2506 0.3361 -0.0872 0.067 Uiso 1 1 calc R U . . .
H20B H 0.1673 0.3584 -0.1346 0.067 Uiso 1 1 calc R U . . .
H20C H 0.1917 0.2697 -0.1270 0.067 Uiso 1 1 calc R U . . .
O3 O -0.00307(17) 0.54807(18) 0.3995(2) 0.0717(10) Uani 1 1 d . . . . .
O4 O 0.80854(15) 0.30129(15) 0.88557(19) 0.0574(8) Uani 1 1 d . . . . .
H40D H 0.8136 0.3341 0.9271 0.086 Uiso 1 1 calc R U . . .
N6 N 0.31857(15) 0.55072(14) 0.48355(17) 0.0219(6) Uani 1 1 d . . . . .
N7 N 0.43227(14) 0.47094(14) 0.57602(17) 0.0209(6) Uani 1 1 d . . . . .
N8 N 0.49198(14) 0.42580(14) 0.61702(17) 0.0230(6) Uani 1 1 d . . . . .
N9 N 0.52574(15) 0.29759(14) 0.64308(17) 0.0246(7) Uani 1 1 d . . . . .
H90 H 0.5120 0.2498 0.6270 0.030 Uiso 1 1 calc R U . . .
N10 N 0.14139(16) 0.53400(16) 0.39755(19) 0.0334(7) Uani 1 1 d . . . . .
C21 C 0.26323(19) 0.59234(18) 0.4271(2) 0.0250(8) Uani 1 1 d . . . . .
C22 C 0.2663(2) 0.67285(19) 0.4270(2) 0.0358(9) Uani 1 1 d . . . . .
H22 H 0.2270 0.7011 0.3869 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3252(2) 0.7126(2) 0.4840(3) 0.0376(10) Uani 1 1 d . . . . .
H23 H 0.3261 0.7675 0.4850 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3822(2) 0.67027(18) 0.5390(2) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.4237 0.6956 0.5788 0.040 Uiso 1 1 calc R U . . .
C25 C 0.37880(18) 0.59069(17) 0.5359(2) 0.0233(8) Uani 1 1 d . . . . .
C26 C 0.44006(18) 0.54494(17) 0.5835(2) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.4845 0.5678 0.6190 0.030 Uiso 1 1 calc R U . . .
C27 C 0.47492(18) 0.35079(17) 0.6076(2) 0.0219(8) Uani 1 1 d . . . . .
C28 C 0.19905(18) 0.55398(18) 0.3604(2) 0.0278(8) Uani 1 1 d . . . . .
H28A H 0.1788 0.5887 0.3075 0.033 Uiso 1 1 calc R U . . .
H28B H 0.2153 0.5062 0.3380 0.033 Uiso 1 1 calc R U . . .
C29 C 0.1162(2) 0.6005(2) 0.4368(3) 0.0429(10) Uani 1 1 d . . . . .
H29A H 0.0981 0.6410 0.3898 0.052 Uiso 1 1 calc R U . . .
H29B H 0.1568 0.6224 0.4873 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0570(2) 0.5762(2) 0.4718(3) 0.0551(12) Uani 1 1 d . . . . .
H30A H 0.0750 0.5353 0.5183 0.066 Uiso 1 1 calc R U . . .
H30B H 0.0418 0.6208 0.5010 0.066 Uiso 1 1 calc R U . . .
C31 C 0.0178(2) 0.4821(3) 0.3581(3) 0.0687(14) Uani 1 1 d . . . . .
H31A H -0.0241 0.4639 0.3065 0.082 Uiso 1 1 calc R U . . .
H31B H 0.0329 0.4397 0.4032 0.082 Uiso 1 1 calc R U . . .
C32 C 0.0802(2) 0.5029(2) 0.3238(3) 0.0454(10) Uani 1 1 d . . . . .
H32A H 0.0957 0.4562 0.2985 0.055 Uiso 1 1 calc R U . . .
H32B H 0.0635 0.5417 0.2744 0.055 Uiso 1 1 calc R U . . .
C33 C 0.59833(19) 0.30492(18) 0.7025(2) 0.0242(8) Uani 1 1 d . . . . .
C34 C 0.6372(2) 0.23612(19) 0.7276(2) 0.0321(9) Uani 1 1 d . . . . .
H34 H 0.6152 0.1888 0.7018 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7066(2) 0.2351(2) 0.7887(2) 0.0344(9) Uani 1 1 d . . . . .
C36 C 0.7382(2) 0.3044(2) 0.8248(2) 0.0348(9) Uani 1 1 d . . . . .
C37 C 0.7022(2) 0.37461(19) 0.7996(2) 0.0280(8) Uani 1 1 d . . . . .
C38 C 0.63192(18) 0.37397(18) 0.7382(2) 0.0231(8) Uani 1 1 d . . . . .
H38 H 0.6066 0.4213 0.7206 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7454(2) 0.1593(2) 0.8162(3) 0.0545(12) Uani 1 1 d . . . . .
H39A H 0.7357 0.1260 0.7625 0.082 Uiso 1 1 calc R U . . .
H39B H 0.7283 0.1339 0.8615 0.082 Uiso 1 1 calc R U . . .
H39C H 0.7975 0.1686 0.8425 0.082 Uiso 1 1 calc R U . . .
C40 C 0.7378(2) 0.44942(19) 0.8390(2) 0.0355(9) Uani 1 1 d . . . . .
H40A H 0.7079 0.4927 0.8068 0.053 Uiso 1 1 calc R U . . .
H40B H 0.7856 0.4525 0.8319 0.053 Uiso 1 1 calc R U . . .
H40C H 0.7431 0.4519 0.9039 0.053 Uiso 1 1 calc R U . . .
N11 N 0.55135(15) 0.62649(14) 0.82380(18) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.51860(14) 0.63657(13) 0.87965(16) 0.0420(7) Uani 1 1 d . . . . .
O6 O 0.59852(15) 0.57609(14) 0.83830(19) 0.0516(8) Uani 1 1 d . . . . .
O7 O 0.53719(17) 0.66801(15) 0.75513(17) 0.0577(9) Uani 1 1 d . . . . .
N12 N 0.7428(4) 0.0916(3) 0.5925(4) 0.0324(14) Uani 0.6 1 d D . P A 1
O8 O 0.7914(3) 0.1454(3) 0.6016(4) 0.0682(8) Uani 0.6 1 d D . P A 1
O9 O 0.7579(3) 0.0247(3) 0.5684(3) 0.0682(8) Uani 0.6 1 d D . P A 1
O10 O 0.6878(3) 0.1004(3) 0.6114(3) 0.0682(8) Uani 0.6 1 d D . P A 1
N12X N 0.7890(4) 0.0931(4) 0.5907(6) 0.0324(14) Uani 0.4 1 d D . P B 2
O8X O 0.8182(5) 0.0359(4) 0.6361(5) 0.0682(8) Uani 0.4 1 d D . P B 2
O9X O 0.8335(5) 0.1346(4) 0.5596(5) 0.0682(8) Uani 0.4 1 d D . P B 2
O10X O 0.7213(6) 0.0978(6) 0.5566(6) 0.0682(8) Uani 0.4 1 d D . P B 2
O11 O 0.36500(15) 0.45408(18) 0.96508(16) 0.0624(9) Uani 1 1 d D . . . .
H11C H 0.3340 0.4937 0.9592 0.094 Uiso 1 1 d DR U . . .
H11D H 0.3769 0.4381 1.0211 0.094 Uiso 1 1 d DR 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
Co N2 1.876(3) . ?
Co N7 1.890(3) . ?
Co N6 2.074(2) . ?
Co N1 2.107(2) . ?
Co S1 2.2045(9) . ?
Co S2 2.2146(9) . ?
S1 C7 1.740(3) . ?
S2 C27 1.755(3) . ?
O1 C11 1.423(4) . ?
O1 C10 1.423(4) . ?
O2 C16 1.389(4) . ?
O2 H20 0.8400 . ?
N1 C1 1.360(4) . ?
N1 C5 1.365(4) . ?
N2 C6 1.302(4) . ?
N2 N3 1.388(3) . ?
N3 C7 1.327(4) . ?
N4 C7 1.353(4) . ?
N4 C13 1.415(4) . ?
N4 H40 0.8800 . ?
N5 C8 1.496(4) . ?
N5 C9 1.502(4) . ?
N5 C12 1.507(4) . ?
N5 H50 1.0000 . ?
C1 C2 1.391(4) . ?
C1 C8 1.503(4) . ?
C2 C3 1.360(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.428(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.484(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.482(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.381(5) . ?
C13 C18 1.404(4) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C19 1.510(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.385(5) . ?
C17 C20 1.514(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O3 C30 1.417(5) . ?
O3 C31 1.434(5) . ?
O4 C36 1.391(4) . ?
O4 H40D 0.8400 . ?
N6 C21 1.355(4) . ?
N6 C25 1.378(4) . ?
N7 C26 1.291(4) . ?
N7 N8 1.375(3) . ?
N8 C27 1.337(4) . ?
N9 C27 1.334(4) . ?
N9 C33 1.422(4) . ?
N9 H90 0.8800 . ?
N10 C32 1.459(4) . ?
N10 C29 1.464(4) . ?
N10 C28 1.471(4) . ?
C21 C22 1.395(4) . ?
C21 C28 1.494(5) . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.424(4) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.532(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.389(4) . ?
C33 C34 1.398(4) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(5) . ?
C35 C39 1.506(5) . ?
C36 C37 1.394(4) . ?
C37 C38 1.392(4) . ?
C37 C40 1.501(4) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N11 O6 1.237(3) . ?
N11 O7 1.240(3) . ?
N11 O5 1.252(3) . ?
N12 O10 1.217(7) . ?
N12 O9 1.283(7) . ?
N12 O8 1.305(7) . ?
N12X O8X 1.241(8) . ?
N12X O10X 1.258(11) . ?
N12X O9X 1.338(9) . ?
O11 H11C 0.9009 . ?
O11 H11D 0.8681 . ?

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
N2 Co N7 173.69(11) . . ?
N2 Co N6 102.05(11) . . ?
N7 Co N6 82.26(11) . . ?
N2 Co N1 81.58(10) . . ?
N7 Co N1 103.06(10) . . ?
N6 Co N1 91.36(9) . . ?
N2 Co S1 85.00(8) . . ?
N7 Co S1 90.42(8) . . ?
N6 Co S1 90.21(7) . . ?
N1 Co S1 166.52(8) . . ?
N2 Co S2 91.05(8) . . ?
N7 Co S2 84.67(8) . . ?
N6 Co S2 166.89(8) . . ?
N1 Co S2 90.62(7) . . ?
S1 Co S2 90.88(3) . . ?
C7 S1 Co 95.65(10) . . ?
C27 S2 Co 96.00(11) . . ?
C11 O1 C10 110.9(3) . . ?
C16 O2 H20 109.5 . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Co 135.2(2) . . ?
C5 N1 Co 107.89(19) . . ?
C6 N2 N3 116.7(3) . . ?
C6 N2 Co 117.8(2) . . ?
N3 N2 Co 125.39(19) . . ?
C7 N3 N2 109.8(3) . . ?
C7 N4 C13 129.7(3) . . ?
C7 N4 H40 115.2 . . ?
C13 N4 H40 115.2 . . ?
C8 N5 C9 113.3(2) . . ?
C8 N5 C12 108.1(2) . . ?
C9 N5 C12 109.1(3) . . ?
C8 N5 H50 108.8 . . ?
C9 N5 H50 108.8 . . ?
C12 N5 H50 108.8 . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C8 118.2(3) . . ?
C2 C1 C8 120.1(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 115.9(3) . . ?
C4 C5 C6 121.2(3) . . ?
N2 C6 C5 116.5(3) . . ?
N2 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
N3 C7 N4 119.4(3) . . ?
N3 C7 S1 123.7(2) . . ?
N4 C7 S1 116.8(2) . . ?
N5 C8 C1 113.3(3) . . ?
N5 C8 H8A 108.9 . . ?
C1 C8 H8A 108.9 . . ?
N5 C8 H8B 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N5 108.8(3) . . ?
C10 C9 H9A 109.9 . . ?
N5 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N5 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O1 C10 C9 111.6(3) . . ?
O1 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
O1 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C12 111.0(3) . . ?
O1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 N5 111.2(3) . . ?
C11 C12 H12A 109.4 . . ?
N5 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
N5 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 N4 125.0(3) . . ?
C18 C13 N4 115.7(3) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 C19 119.5(3) . . ?
C16 C15 C19 121.5(4) . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 O2 115.6(3) . . ?
C15 C16 O2 122.7(4) . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 C20 121.4(3) . . ?
C18 C17 C20 119.9(3) . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C30 O3 C31 110.1(3) . . ?
C36 O4 H40D 109.5 . . ?
C21 N6 C25 117.5(3) . . ?
C21 N6 Co 134.7(2) . . ?
C25 N6 Co 107.7(2) . . ?
C26 N7 N8 117.7(3) . . ?
C26 N7 Co 116.8(2) . . ?
N8 N7 Co 125.46(19) . . ?
C27 N8 N7 110.9(3) . . ?
C27 N9 C33 131.0(3) . . ?
C27 N9 H90 114.5 . . ?
C33 N9 H90 114.5 . . ?
C32 N10 C29 108.3(3) . . ?
C32 N10 C28 108.5(3) . . ?
C29 N10 C28 112.9(3) . . ?
N6 C21 C22 120.4(3) . . ?
N6 C21 C28 121.5(3) . . ?
C22 C21 C28 118.1(3) . . ?
C23 C22 C21 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N6 C25 C24 123.0(3) . . ?
N6 C25 C26 115.9(3) . . ?
C24 C25 C26 121.0(3) . . ?
N7 C26 C25 116.8(3) . . ?
N7 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
N9 C27 N8 120.0(3) . . ?
N9 C27 S2 117.6(2) . . ?
N8 C27 S2 122.3(2) . . ?
N10 C28 C21 114.4(3) . . ?
N10 C28 H28A 108.7 . . ?
C21 C28 H28A 108.7 . . ?
N10 C28 H28B 108.7 . . ?
C21 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N10 C29 C30 109.9(3) . . ?
N10 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N10 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O3 C30 C29 110.4(4) . . ?
O3 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
O3 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O3 C31 C32 110.4(4) . . ?
O3 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O3 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N10 C32 C31 110.9(3) . . ?
N10 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
N10 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C38 C33 C34 118.6(3) . . ?
C38 C33 N9 125.2(3) . . ?
C34 C33 N9 116.2(3) . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C34 C35 C36 118.4(3) . . ?
C34 C35 C39 119.9(3) . . ?
C36 C35 C39 121.7(4) . . ?
C35 C36 O4 116.9(3) . . ?
C35 C36 C37 121.8(3) . . ?
O4 C36 C37 121.3(3) . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C40 120.4(3) . . ?
C36 C37 C40 121.0(3) . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 N11 O7 120.4(3) . . ?
O6 N11 O5 119.8(3) . . ?
O7 N11 O5 119.8(3) . . ?
O10 N12 O9 119.4(6) . . ?
O10 N12 O8 123.9(6) . . ?
O9 N12 O8 116.5(6) . . ?
O8X N12X O10X 120.9(9) . . ?
O8X N12X O9X 113.7(8) . . ?
O10X N12X O9X 122.4(8) . . ?
H11C O11 H11D 106.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Co N2 C6 -86.7(2) . . . . ?
N1 Co N2 C6 2.9(2) . . . . ?
S1 Co N2 C6 -175.8(2) . . . . ?
S2 Co N2 C6 93.4(2) . . . . ?
N6 Co N2 N3 95.0(2) . . . . ?
N1 Co N2 N3 -175.4(2) . . . . ?
S1 Co N2 N3 5.9(2) . . . . ?
S2 Co N2 N3 -84.9(2) . . . . ?
C6 N2 N3 C7 178.3(3) . . . . ?
Co N2 N3 C7 -3.3(3) . . . . ?
C5 N1 C1 C2 -5.1(4) . . . . ?
Co N1 C1 C2 172.9(2) . . . . ?
C5 N1 C1 C8 173.6(3) . . . . ?
Co N1 C1 C8 -8.4(4) . . . . ?
N1 C1 C2 C3 3.4(5) . . . . ?
C8 C1 C2 C3 -175.3(3) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C1 N1 C5 C4 3.4(4) . . . . ?
Co N1 C5 C4 -175.2(2) . . . . ?
C1 N1 C5 C6 -176.1(3) . . . . ?
Co N1 C5 C6 5.4(3) . . . . ?
C3 C4 C5 N1 0.3(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
N3 N2 C6 C5 177.7(2) . . . . ?
Co N2 C6 C5 -0.7(4) . . . . ?
N1 C5 C6 N2 -3.6(4) . . . . ?
C4 C5 C6 N2 177.0(3) . . . . ?
N2 N3 C7 N4 -179.0(3) . . . . ?
N2 N3 C7 S1 -2.8(4) . . . . ?
C13 N4 C7 N3 14.0(5) . . . . ?
C13 N4 C7 S1 -162.4(2) . . . . ?
Co S1 C7 N3 6.0(3) . . . . ?
Co S1 C7 N4 -177.7(2) . . . . ?
C9 N5 C8 C1 48.5(4) . . . . ?
C12 N5 C8 C1 169.6(3) . . . . ?
N1 C1 C8 N5 -120.5(3) . . . . ?
C2 C1 C8 N5 58.2(4) . . . . ?
C8 N5 C9 C10 175.6(3) . . . . ?
C12 N5 C9 C10 55.2(3) . . . . ?
C11 O1 C10 C9 61.5(4) . . . . ?
N5 C9 C10 O1 -59.7(4) . . . . ?
C10 O1 C11 C12 -58.7(4) . . . . ?
O1 C11 C12 N5 55.8(4) . . . . ?
C8 N5 C12 C11 -177.8(3) . . . . ?
C9 N5 C12 C11 -54.2(3) . . . . ?
C7 N4 C13 C14 -14.4(5) . . . . ?
C7 N4 C13 C18 164.5(3) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
N4 C13 C14 C15 179.1(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C19 -179.2(3) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C19 C15 C16 C17 178.3(4) . . . . ?
C14 C15 C16 O2 177.3(3) . . . . ?
C19 C15 C16 O2 -3.7(6) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
O2 C16 C17 C18 -176.8(3) . . . . ?
C15 C16 C17 C20 -175.7(3) . . . . ?
O2 C16 C17 C20 6.1(5) . . . . ?
C16 C17 C18 C13 -1.1(5) . . . . ?
C20 C17 C18 C13 176.0(3) . . . . ?
C14 C13 C18 C17 0.3(5) . . . . ?
N4 C13 C18 C17 -178.6(3) . . . . ?
N6 Co N7 C26 4.8(2) . . . . ?
N1 Co N7 C26 -84.8(2) . . . . ?
S1 Co N7 C26 95.0(2) . . . . ?
S2 Co N7 C26 -174.2(2) . . . . ?
N6 Co N7 N8 -174.1(2) . . . . ?
N1 Co N7 N8 96.3(2) . . . . ?
S1 Co N7 N8 -83.9(2) . . . . ?
S2 Co N7 N8 6.9(2) . . . . ?
C26 N7 N8 C27 176.8(3) . . . . ?
Co N7 N8 C27 -4.3(3) . . . . ?
C25 N6 C21 C22 -3.8(4) . . . . ?
Co N6 C21 C22 -179.3(2) . . . . ?
C25 N6 C21 C28 173.4(3) . . . . ?
Co N6 C21 C28 -2.1(4) . . . . ?
N6 C21 C22 C23 -0.1(5) . . . . ?
C28 C21 C22 C23 -177.4(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C21 N6 C25 C24 5.9(4) . . . . ?
Co N6 C25 C24 -177.5(3) . . . . ?
C21 N6 C25 C26 -170.5(3) . . . . ?
Co N6 C25 C26 6.1(3) . . . . ?
C23 C24 C25 N6 -3.9(5) . . . . ?
C23 C24 C25 C26 172.3(3) . . . . ?
N8 N7 C26 C25 176.3(2) . . . . ?
Co N7 C26 C25 -2.7(4) . . . . ?
N6 C25 C26 N7 -2.8(4) . . . . ?
C24 C25 C26 N7 -179.3(3) . . . . ?
C33 N9 C27 N8 8.9(5) . . . . ?
C33 N9 C27 S2 -168.4(2) . . . . ?
N7 N8 C27 N9 -179.8(2) . . . . ?
N7 N8 C27 S2 -2.6(3) . . . . ?
Co S2 C27 N9 -176.3(2) . . . . ?
Co S2 C27 N8 6.4(3) . . . . ?
C32 N10 C28 C21 175.5(3) . . . . ?
C29 N10 C28 C21 55.5(4) . . . . ?
N6 C21 C28 N10 87.0(4) . . . . ?
C22 C21 C28 N10 -95.7(3) . . . . ?
C32 N10 C29 C30 59.0(4) . . . . ?
C28 N10 C29 C30 179.1(3) . . . . ?
C31 O3 C30 C29 60.8(4) . . . . ?
N10 C29 C30 O3 -62.1(4) . . . . ?
C30 O3 C31 C32 -57.4(5) . . . . ?
C29 N10 C32 C31 -56.3(4) . . . . ?
C28 N10 C32 C31 -179.1(3) . . . . ?
O3 C31 C32 N10 56.1(5) . . . . ?
C27 N9 C33 C38 1.0(5) . . . . ?
C27 N9 C33 C34 179.4(3) . . . . ?
C38 C33 C34 C35 2.2(5) . . . . ?
N9 C33 C34 C35 -176.4(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C33 C34 C35 C39 177.9(3) . . . . ?
C34 C35 C36 O4 -179.4(3) . . . . ?
C39 C35 C36 O4 2.0(5) . . . . ?
C34 C35 C36 C37 -1.2(5) . . . . ?
C39 C35 C36 C37 -179.8(3) . . . . ?
C35 C36 C37 C38 1.6(5) . . . . ?
O4 C36 C37 C38 179.8(3) . . . . ?
C35 C36 C37 C40 -179.4(3) . . . . ?
O4 C36 C37 C40 -1.3(5) . . . . ?
C34 C33 C38 C37 -1.6(4) . . . . ?
N9 C33 C38 C37 176.7(3) . . . . ?
C36 C37 C38 C33 -0.2(5) . . . . ?
C40 C37 C38 C33 -179.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H40 N11 0.88 2.60 3.474(4) 170.7 3_666
N4 H40 O6 0.88 2.22 2.968(4) 143.0 3_666
N4 H40 O7 0.88 2.46 3.305(4) 161.1 3_666
N5 H50 O11 1.00 1.69 2.690(3) 173.3 .
C2 H2 O9 0.95 2.45 3.342(6) 155.7 2_656
C2 H2 O8X 0.95 2.46 3.102(8) 124.9 2_656
C8 H8A N7 0.99 2.19 3.130(4) 159.0 .
C8 H8A N8 0.99 2.56 3.528(4) 164.6 .
C9 H9B S2 0.99 2.96 3.820(3) 146.5 .
C10 H10B O7 0.99 2.54 3.207(4) 124.2 2_646
C11 H11A O10 0.99 2.57 3.357(7) 135.9 4_566
C11 H11A O10X 0.99 2.64 3.591(11) 162.0 4_566
C11 H11B O5 0.99 2.38 3.289(4) 151.9 3_667
C12 H12B O5 0.99 2.50 3.462(4) 162.5 .
C12 H12B O6 0.99 2.65 3.254(4) 119.7 .
C14 H14 N3 0.95 2.25 2.869(4) 121.8 .
C18 H18 O6 0.95 2.54 3.318(5) 139.4 3_666
O4 H40D O9X 0.84 2.04 2.813(8) 152.8 4_566
N9 H90 O5 0.88 2.04 2.906(3) 166.7 2_646
C24 H24 O1 0.95 2.27 3.041(4) 137.9 2_656
C26 H26 S1 0.95 2.83 3.587(4) 136.8 3_666
C28 H28B N2 0.99 2.48 3.125(4) 122.5 .
C28 H28B N3 0.99 2.54 3.441(4) 151.8 .
C30 H30A O3 0.99 2.63 3.339(5) 129.0 3_566
C38 H38 N8 0.95 2.29 2.907(4) 121.9 .
O11 H11C N12 0.90 2.23 3.112(7) 165.1 2_656
O11 H11C O9 0.90 1.79 2.596(6) 147.6 2_656
O11 H11C O10 0.90 2.12 2.843(6) 136.9 2_656
O11 H11C O10X 0.90 2.08 2.965(11) 169.0 2_656
O11 H11D N11 0.87 2.61 3.441(4) 161.3 3_667
O11 H11D O5 0.87 2.48 3.137(4) 133.0 3_667
O11 H11D O6 0.87 2.09 2.946(4) 167.9 3_667

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_IUBE4192_a
_database_code_depnum_ccdc_archive 'CCDC 2354144'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_IUBE4192_a          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: We asked for 100% data completeness, but the strategy program of
X-Area only managed 95% completeness - most likely due to an unfavourable 
orientation of the crystal in the mounting loop.
;
# end Validation Reply Form
_STOE_evaluation_LANA_table      
;----------------------------------------------------------------------------
2Theta          11.7   27.3   42.9   58.5   74.1   89.7  105.3  120.9  136.5
#----------------------------------------------------------------------------
<Resolution>    6.59   3.08   2.08   1.57   1.26   1.10   0.97   0.89   0.83
N(total)          75   1035   1540   2122   2993   5024   4487   3611   2094
<Redundancy>     2.0    5.5    4.3    3.8    4.2    6.0    5.3    4.5    3.5
Complet. [%%]    93.9  100.0   97.1   95.2   92.8   94.7   93.1   92.3   80.1
<I/sigma>      178.6   71.4   30.4   14.7    6.2    4.8    2.7    2.6    2.6
R(int)         0.023  0.026  0.037  0.053  0.093  0.096  0.153  0.169  0.171
#----------------------------------------------------------------------------
;
_STOE_evaluation_LANA_mean_redundancy 4.7
_STOE_evaluation_LANA_completeness 92.0
_STOE_evaluation_LANA_number_refls_written 19236
_STOE_evaluation_LANA_number_refls_unique 4134
_STOE_evaluation_LANA_number_refls_after_OR 19236
_STOE_evaluation_LANA_number_refls_outliers 3745
_STOE_evaluation_LANA_number_refls_total 22981
_STOE_evaluation_LANA_max_2theta_desired 143.3
_STOE_evaluation_LANA_max_2theta_available 143.3
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_integration_EMS 0.028
_STOE_evaluation_integration_B   2.0
_STOE_evaluation_integration_A   12.7
_STOE_measurement_total_exposure_time '14.7 h'
_STOE_measurement_mean_exposure_per_frame '5.0 s'
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_min_exposure_per_frame '5.0 s'
_STOE_measurement_total_frame_number 10614
_STOE_measurement_total_run_number 99
_STOE_measurement_tube_power     '50.0 W'
_STOE_measurement_identifier     IUBE4192
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_size_y            '3.8 cm'
_STOE_detector_size_x            '7.7 cm'
_diffrn_source_power             0.050
_audit_creation_date             2024-06-24
_audit_contact_author            'J. Richter'
_audit_creation_method           
;FinalCif V138 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H24 N6 O5 S'
_chemical_formula_moiety         'C20 H24 N5 O2 S, N O3'
_chemical_formula_weight         460.51
_chemical_melting_point          ?
_symmetry_cell_setting           monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9111(13)
_cell_length_b                   8.5430(6)
_cell_length_c                   18.0419(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.547(8)
_cell_angle_gamma                90
_cell_volume                     2142.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18966
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      72.26
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          0.050
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.623
_shelx_estimated_absorpt_T_max   0.966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'Primux 100 micro'
_diffrn_source_type              ?
_diffrn_source_voltage           50
_diffrn_source_current           1.00
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      ' 10614 frames, detector distance = 60 mm'
_diffrn_reflns_number            18583
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_theta_min         3.929
_diffrn_reflns_theta_max         71.638
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             3904
_reflns_number_gt                2649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_d_resolution_high        0.812
_reflns_d_resolution_low         18.024
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -10
_reflns_limit_k_max              10
_reflns_limit_l_min              -20
_reflns_limit_l_max              7
_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       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_reduction        
'  X-Area Integrate 2.5.15.0 (STOE, 2023)  X-Area LANA 2.7.12 (STOE, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle 2011)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_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)+(0.1412P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3904
_refine_ls_number_parameters     292
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
S S 0.53998(6) 0.37554(10) 0.39222(5) 0.0338(3) Uani 1 1 d . . . . .
O1 O 0.41385(19) 0.8827(3) 0.06729(14) 0.0411(6) Uani 1 1 d . . . . .
O2 O 0.93550(18) 0.0564(3) 0.28723(14) 0.0392(6) Uani 1 1 d . . . . .
H2A H 0.962341 -0.031443 0.291407 0.059 Uiso 1 1 calc R U . . .
O3 O 1.0317(2) -0.2057(3) 0.28666(16) 0.0480(7) Uani 1 1 d . . . . .
O4 O 1.1553(2) -0.2771(4) 0.22661(18) 0.0543(8) Uani 1 1 d . . . . .
O5 O 1.1419(2) -0.0353(3) 0.26192(17) 0.0481(7) Uani 1 1 d . . . . .
N1 N 0.4409(2) 0.6690(3) 0.36993(16) 0.0337(7) Uani 1 1 d . . . . .
N2 N 0.3896(2) 0.3117(4) 0.46501(17) 0.0352(7) Uani 1 1 d . . . . .
N3 N 0.4446(2) 0.1775(4) 0.46845(17) 0.0348(7) Uani 1 1 d . . . . .
N4 N 0.5916(2) 0.0770(3) 0.43318(16) 0.0341(7) Uani 1 1 d . . . . .
H4 H 0.579471 -0.006128 0.460035 0.041 Uiso 1 1 calc R U . . .
N5 N 0.4601(2) 0.8380(3) 0.22310(16) 0.0335(7) Uani 1 1 d . . . . .
H5 H 0.482580 0.726770 0.224655 0.040 Uiso 1 1 calc R U . . .
N6 N 1.1118(2) -0.1724(4) 0.25818(17) 0.0381(7) Uani 1 1 d . . . . .
C1 C 0.4064(3) 0.8095(4) 0.3517(2) 0.0351(8) Uani 1 1 d . . . . .
C2 C 0.3185(3) 0.8661(5) 0.3744(2) 0.0371(8) Uani 1 1 d . . . . .
H2 H 0.296706 0.968009 0.360851 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2635(3) 0.7685(5) 0.4177(2) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.202727 0.802543 0.433612 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2978(3) 0.6224(4) 0.4373(2) 0.0365(8) Uani 1 1 d . . . . .
H4A H 0.261773 0.554560 0.467248 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3868(3) 0.5768(4) 0.4120(2) 0.0344(8) Uani 1 1 d . . . . .
C6 C 0.4287(3) 0.4226(4) 0.4277(2) 0.0334(7) Uani 1 1 d . . . . .
C7 C 0.5262(3) 0.1934(4) 0.43350(19) 0.0322(7) Uani 1 1 d . . . . .
C8 C 0.4675(3) 0.9038(4) 0.3003(2) 0.0357(8) Uani 1 1 d . . . . .
H8A H 0.445619 1.014066 0.299546 0.043 Uiso 1 1 calc R U . . .
H8B H 0.535466 0.901676 0.319061 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3584(3) 0.8421(5) 0.1918(2) 0.0365(8) Uani 1 1 d . . . . .
H9A H 0.333195 0.950333 0.193627 0.044 Uiso 1 1 calc R U . . .
H9B H 0.317300 0.774404 0.221690 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3558(3) 0.7854(5) 0.1126(2) 0.0397(8) Uani 1 1 d . . . . .
H10A H 0.379806 0.676323 0.111272 0.048 Uiso 1 1 calc R U . . .
H10B H 0.288559 0.785878 0.092276 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5115(3) 0.8733(5) 0.0940(2) 0.0402(8) Uani 1 1 d . . . . .
H11A H 0.551968 0.937590 0.062015 0.048 Uiso 1 1 calc R U . . .
H11B H 0.533686 0.763476 0.091140 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5235(3) 0.9299(4) 0.1730(2) 0.0373(8) Uani 1 1 d . . . . .
H12A H 0.506470 1.042299 0.175263 0.045 Uiso 1 1 calc R U . . .
H12B H 0.591555 0.918412 0.190482 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6771(3) 0.0742(4) 0.3945(2) 0.0344(8) Uani 1 1 d . . . . .
C14 C 0.7559(3) -0.0063(4) 0.4275(2) 0.0376(8) Uani 1 1 d . . . . .
H14 H 0.749836 -0.054237 0.474582 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8425(3) -0.0171(4) 0.3925(2) 0.0370(8) Uani 1 1 d . . . . .
C16 C 0.8501(3) 0.0540(4) 0.3233(2) 0.0358(8) Uani 1 1 d . . . . .
C17 C 0.7717(3) 0.1282(4) 0.2877(2) 0.0356(8) Uani 1 1 d . . . . .
C18 C 0.6852(3) 0.1378(4) 0.3245(2) 0.0354(8) Uani 1 1 d . . . . .
H18 H 0.631396 0.188811 0.301014 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9251(3) -0.1058(5) 0.4285(2) 0.0436(9) Uani 1 1 d . . . . .
H19A H 0.933334 -0.205240 0.402439 0.065 Uiso 1 1 calc R U . . .
H19B H 0.911949 -0.126499 0.480487 0.065 Uiso 1 1 calc R U . . .
H19C H 0.984101 -0.043575 0.426062 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7783(3) 0.1922(5) 0.2104(2) 0.0407(9) Uani 1 1 d . . . . .
H20A H 0.824656 0.130253 0.183428 0.061 Uiso 1 1 calc R U . . .
H20B H 0.799674 0.301462 0.212992 0.061 Uiso 1 1 calc R U . . .
H20C H 0.715004 0.186533 0.184543 0.061 Uiso 1 1 calc R U . . .


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
S C7 1.740(3) . ?
S C6 1.748(4) . ?
O1 C11 1.423(5) . ?
O1 C10 1.439(5) . ?
O2 C16 1.380(4) . ?
O3 N6 1.280(4) . ?
O4 N6 1.233(4) . ?
O5 N6 1.244(4) . ?
N1 C1 1.328(5) . ?
N1 C5 1.346(5) . ?
N2 C6 1.296(5) . ?
N2 N3 1.378(4) . ?
N3 C7 1.330(5) . ?
N4 C7 1.348(5) . ?
N4 C13 1.405(5) . ?
N5 C9 1.501(4) . ?
N5 C8 1.502(5) . ?
N5 C12 1.510(5) . ?
C1 C2 1.394(5) . ?
C1 C8 1.516(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.463(5) . ?
C9 C10 1.507(5) . ?
C11 C12 1.508(5) . ?
C13 C18 1.384(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.389(6) . ?
C15 C16 1.397(5) . ?
C15 C19 1.500(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.402(5) . ?
C17 C20 1.504(5) . ?

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
C7 S C6 86.14(18) . . ?
C11 O1 C10 109.1(3) . . ?
C1 N1 C5 117.6(3) . . ?
C6 N2 N3 112.7(3) . . ?
C7 N3 N2 112.2(3) . . ?
C7 N4 C13 126.9(3) . . ?
C9 N5 C8 111.4(3) . . ?
C9 N5 C12 109.1(3) . . ?
C8 N5 C12 110.1(3) . . ?
O4 N6 O5 122.5(3) . . ?
O4 N6 O3 118.5(3) . . ?
O5 N6 O3 119.0(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 C8 115.2(3) . . ?
C2 C1 C8 121.2(3) . . ?
C1 C2 C3 117.9(3) . . ?
C4 C3 C2 119.6(4) . . ?
C3 C4 C5 118.2(4) . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C5 125.9(3) . . ?
N2 C6 S 114.9(3) . . ?
C5 C6 S 119.2(3) . . ?
N3 C7 N4 121.2(3) . . ?
N3 C7 S 114.0(3) . . ?
N4 C7 S 124.8(3) . . ?
N5 C8 C1 110.6(3) . . ?
N5 C9 C10 109.4(3) . . ?
O1 C10 C9 111.3(3) . . ?
O1 C11 C12 111.4(3) . . ?
C11 C12 N5 110.9(3) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 N4 123.5(3) . . ?
C14 C13 N4 117.4(3) . . ?
C15 C14 C13 121.1(3) . . ?
C14 C15 C16 118.6(3) . . ?
C14 C15 C19 120.0(3) . . ?
C16 C15 C19 121.4(4) . . ?
O2 C16 C17 116.7(3) . . ?
O2 C16 C15 121.9(3) . . ?
C17 C16 C15 121.4(3) . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 C20 120.9(3) . . ?
C18 C17 C20 120.4(3) . . ?
C13 C18 C17 121.1(3) . . ?

####################################################################### 
# 
# 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_iube533
_database_code_depnum_ccdc_archive 'CCDC 2354142'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 Cl N5 O2 S Zn'
_chemical_formula_sum            'C20 H24 Cl N5 O2 S Zn'
_chemical_formula_weight         499.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.5512(16)
_cell_length_b                   9.8642(17)
_cell_length_c                   12.120(2)
_cell_angle_alpha                87.313(14)
_cell_angle_beta                 80.712(13)
_cell_angle_gamma                70.063(12)
_cell_volume                     1059.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30146
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.73

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.412
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5689
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14688
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.586
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             3946
_reflns_number_gt                2899
_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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_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)+(0.1102P)²] 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         3946
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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
Zn Zn 0.65803(6) 0.55804(4) 0.67737(4) 0.0141(2) Uani 1 1 d . . . . .
Cl Cl 0.84278(12) 0.48832(9) 0.79173(9) 0.0160(3) Uani 1 1 d . . . . .
S S 0.77923(13) 0.58524(9) 0.49727(9) 0.0157(3) Uani 1 1 d . . . . .
O1 O 0.5131(4) 1.0104(3) 0.6462(3) 0.0212(8) Uani 1 1 d . . . . .
O2 O 1.1319(4) -0.1672(3) 0.1352(3) 0.0217(9) Uani 1 1 d . . . . .
H20 H 1.1335 -0.2365 0.1785 0.033 Uiso 1 1 calc R U . . .
N1 N 0.4798(4) 0.5048(3) 0.7727(3) 0.0145(9) Uani 1 1 d . . . . .
N2 N 0.6335(4) 0.3829(3) 0.5912(3) 0.0153(9) Uani 1 1 d . . . . .
N3 N 0.7212(4) 0.3297(3) 0.4919(3) 0.0155(9) Uani 1 1 d . . . . .
N4 N 0.9035(4) 0.3646(3) 0.3575(3) 0.0162(9) Uani 1 1 d . . . . .
H40 H 0.9450 0.4267 0.3257 0.019 Uiso 1 1 calc R U . . .
N5 N 0.5139(4) 0.7618(3) 0.7783(3) 0.0137(9) Uani 1 1 d . . . . .
C1 C 0.4022(5) 0.5842(4) 0.8634(4) 0.0150(11) Uani 1 1 d . . . . .
C2 C 0.2836(5) 0.5537(4) 0.9268(4) 0.0180(11) Uani 1 1 d . . . . .
H2 H 0.2264 0.6120 0.9898 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2491(5) 0.4350(4) 0.8966(4) 0.0202(11) Uani 1 1 d . . . . .
H3 H 0.1700 0.4099 0.9408 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3304(5) 0.3533(4) 0.8020(4) 0.0181(11) Uani 1 1 d . . . . .
H4 H 0.3072 0.2732 0.7800 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4470(5) 0.3926(4) 0.7406(4) 0.0140(10) Uani 1 1 d . . . . .
C6 C 0.5383(5) 0.3236(4) 0.6377(4) 0.0150(10) Uani 1 1 d . . . . .
H6 H 0.5285 0.2410 0.6070 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7999(5) 0.4132(4) 0.4494(4) 0.0120(9) Uani 1 1 d . . . . .
C8 C 0.4576(5) 0.7053(4) 0.8855(4) 0.0170(11) Uani 1 1 d . . . . .
H8A H 0.3743 0.7837 0.9278 0.020 Uiso 1 1 calc R U . . .
H8B H 0.5396 0.6694 0.9313 0.020 Uiso 1 1 calc R U . . .
C9 C 0.3838(5) 0.8458(4) 0.7212(4) 0.0156(10) Uani 1 1 d . . . . .
H9A H 0.3091 0.9197 0.7732 0.019 Uiso 1 1 calc R U . . .
H9B H 0.3340 0.7804 0.6992 0.019 Uiso 1 1 calc R U . . .
C10 C 0.4378(6) 0.9174(4) 0.6196(4) 0.0208(12) Uani 1 1 d . . . . .
H10A H 0.5073 0.8426 0.5659 0.025 Uiso 1 1 calc R U . . .
H10B H 0.3505 0.9737 0.5830 0.025 Uiso 1 1 calc R U . . .
C11 C 0.6423(5) 0.9290(4) 0.6979(4) 0.0161(10) Uani 1 1 d . . . . .
H11A H 0.6945 0.9943 0.7160 0.019 Uiso 1 1 calc R U . . .
H11B H 0.7137 0.8547 0.6447 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5955(5) 0.8573(4) 0.8033(4) 0.0159(10) Uani 1 1 d . . . . .
H12A H 0.6860 0.8001 0.8361 0.019 Uiso 1 1 calc R U . . .
H12B H 0.5297 0.9318 0.8586 0.019 Uiso 1 1 calc R U . . .
C13 C 0.9552(5) 0.2256(4) 0.3047(4) 0.0111(9) Uani 1 1 d . . . . .
C14 C 0.9436(5) 0.1012(4) 0.3603(4) 0.0159(11) Uani 1 1 d . . . . .
H14 H 0.8992 0.1070 0.4367 0.019 Uiso 1 1 calc R U . . .
C15 C 0.9972(5) -0.0316(4) 0.3037(4) 0.0147(10) Uani 1 1 d . . . . .
C16 C 1.0698(5) -0.0403(4) 0.1945(4) 0.0151(10) Uani 1 1 d . . . . .
C17 C 1.0805(5) 0.0835(4) 0.1362(4) 0.0172(11) Uani 1 1 d . . . . .
C18 C 1.0205(5) 0.2151(4) 0.1936(4) 0.0157(10) Uani 1 1 d . . . . .
H18 H 1.0247 0.3002 0.1552 0.019 Uiso 1 1 calc R U . . .
C19 C 0.9751(6) -0.1614(4) 0.3633(4) 0.0206(12) Uani 1 1 d . . . . .
H19A H 0.9320 -0.1363 0.4418 0.031 Uiso 1 1 calc R U . . .
H19B H 1.0724 -0.2393 0.3594 0.031 Uiso 1 1 calc R U . . .
H19C H 0.9063 -0.1931 0.3277 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1583(6) 0.0732(4) 0.0177(4) 0.0212(12) Uani 1 1 d . . . . .
H20A H 1.2672 0.0266 0.0157 0.032 Uiso 1 1 calc R U . . .
H20B H 1.1377 0.1702 -0.0137 0.032 Uiso 1 1 calc R U . . .
H20C H 1.1208 0.0160 -0.0265 0.032 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
Zn N1 2.104(4) . ?
Zn N2 2.158(3) . ?
Zn N5 2.288(3) . ?
Zn Cl 2.3196(14) . ?
Zn S 2.3490(12) . ?
S C7 1.756(4) . ?
O1 C10 1.420(5) . ?
O1 C11 1.444(6) . ?
O2 C16 1.370(4) . ?
O2 H20 0.8400 . ?
N1 C5 1.338(5) . ?
N1 C1 1.339(5) . ?
N2 C6 1.285(5) . ?
N2 N3 1.363(5) . ?
N3 C7 1.330(5) . ?
N4 C7 1.349(5) . ?
N4 C13 1.433(4) . ?
N4 H40 0.8800 . ?
N5 C12 1.479(5) . ?
N5 C8 1.483(5) . ?
N5 C9 1.494(6) . ?
C1 C2 1.376(6) . ?
C1 C8 1.512(6) . ?
C2 C3 1.399(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(5) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.498(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.382(6) . ?
C13 C14 1.401(5) . ?
C14 C15 1.401(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(6) . ?
C15 C19 1.501(5) . ?
C16 C17 1.408(6) . ?
C17 C18 1.395(5) . ?
C17 C20 1.497(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn N2 73.10(13) . . ?
N1 Zn N5 74.75(12) . . ?
N2 Zn N5 140.18(14) . . ?
N1 Zn Cl 102.79(11) . . ?
N2 Zn Cl 114.63(10) . . ?
N5 Zn Cl 94.88(11) . . ?
N1 Zn S 146.33(12) . . ?
N2 Zn S 79.86(10) . . ?
N5 Zn S 118.13(9) . . ?
Cl Zn S 106.55(5) . . ?
C7 S Zn 95.24(15) . . ?
C10 O1 C11 109.8(3) . . ?
C16 O2 H20 109.5 . . ?
C5 N1 C1 121.9(4) . . ?
C5 N1 Zn 118.9(3) . . ?
C1 N1 Zn 119.2(3) . . ?
C6 N2 N3 119.6(3) . . ?
C6 N2 Zn 118.7(3) . . ?
N3 N2 Zn 121.7(3) . . ?
C7 N3 N2 111.6(3) . . ?
C7 N4 C13 128.8(3) . . ?
C7 N4 H40 115.6 . . ?
C13 N4 H40 115.6 . . ?
C12 N5 C8 108.2(3) . . ?
C12 N5 C9 109.7(3) . . ?
C8 N5 C9 109.5(4) . . ?
C12 N5 Zn 115.4(3) . . ?
C8 N5 Zn 103.6(2) . . ?
C9 N5 Zn 110.2(3) . . ?
N1 C1 C2 120.7(4) . . ?
N1 C1 C8 113.6(4) . . ?
C2 C1 C8 125.7(4) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 125.2(4) . . ?
N2 C6 C5 114.8(4) . . ?
N2 C6 H6 122.6 . . ?
C5 C6 H6 122.6 . . ?
N3 C7 N4 117.5(3) . . ?
N3 C7 S 126.8(3) . . ?
N4 C7 S 115.6(3) . . ?
N5 C8 C1 110.1(3) . . ?
N5 C8 H8A 109.6 . . ?
C1 C8 H8A 109.6 . . ?
N5 C8 H8B 109.6 . . ?
C1 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
N5 C9 C10 109.9(4) . . ?
N5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 C9 112.0(4) . . ?
O1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 111.0(4) . . ?
O1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 C11 110.3(4) . . ?
N5 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N5 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 N4 117.7(4) . . ?
C14 C13 N4 123.2(4) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 C19 121.6(3) . . ?
C14 C15 C19 119.2(4) . . ?
O2 C16 C15 122.9(4) . . ?
O2 C16 C17 115.7(4) . . ?
C15 C16 C17 121.4(3) . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C20 121.2(4) . . ?
C16 C17 C20 121.0(3) . . ?
C13 C18 C17 122.0(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 N2 N3 C7 172.6(4) . . . . ?
Zn N2 N3 C7 -10.6(5) . . . . ?
C5 N1 C1 C2 -0.6(7) . . . . ?
Zn N1 C1 C2 179.1(3) . . . . ?
C5 N1 C1 C8 179.7(4) . . . . ?
Zn N1 C1 C8 -0.6(5) . . . . ?
N1 C1 C2 C3 2.1(7) . . . . ?
C8 C1 C2 C3 -178.3(4) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C1 N1 C5 C4 -0.7(7) . . . . ?
Zn N1 C5 C4 179.5(3) . . . . ?
C1 N1 C5 C6 177.2(4) . . . . ?
Zn N1 C5 C6 -2.5(5) . . . . ?
C3 C4 C5 N1 0.6(7) . . . . ?
C3 C4 C5 C6 -177.2(4) . . . . ?
N3 N2 C6 C5 -177.6(4) . . . . ?
Zn N2 C6 C5 5.4(5) . . . . ?
N1 C5 C6 N2 -2.0(6) . . . . ?
C4 C5 C6 N2 175.9(5) . . . . ?
N2 N3 C7 N4 172.9(4) . . . . ?
N2 N3 C7 S -9.5(6) . . . . ?
C13 N4 C7 N3 -8.1(7) . . . . ?
C13 N4 C7 S 174.0(4) . . . . ?
Zn S C7 N3 20.7(4) . . . . ?
Zn S C7 N4 -161.7(3) . . . . ?
C12 N5 C8 C1 -168.3(3) . . . . ?
C9 N5 C8 C1 72.2(4) . . . . ?
Zn N5 C8 C1 -45.3(4) . . . . ?
N1 C1 C8 N5 33.4(5) . . . . ?
C2 C1 C8 N5 -146.3(4) . . . . ?
C12 N5 C9 C10 54.9(4) . . . . ?
C8 N5 C9 C10 173.6(3) . . . . ?
Zn N5 C9 C10 -73.1(3) . . . . ?
C11 O1 C10 C9 59.9(4) . . . . ?
N5 C9 C10 O1 -58.1(4) . . . . ?
C10 O1 C11 C12 -59.2(4) . . . . ?
C8 N5 C12 C11 -174.6(3) . . . . ?
C9 N5 C12 C11 -55.1(4) . . . . ?
Zn N5 C12 C11 70.0(4) . . . . ?
O1 C11 C12 N5 57.7(4) . . . . ?
C7 N4 C13 C18 158.2(5) . . . . ?
C7 N4 C13 C14 -22.3(8) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
N4 C13 C14 C15 -179.7(4) . . . . ?
C13 C14 C15 C16 3.9(7) . . . . ?
C13 C14 C15 C19 -176.4(5) . . . . ?
C14 C15 C16 O2 176.7(5) . . . . ?
C19 C15 C16 O2 -2.9(8) . . . . ?
C14 C15 C16 C17 -5.1(7) . . . . ?
C19 C15 C16 C17 175.3(5) . . . . ?
O2 C16 C17 C18 -179.2(4) . . . . ?
C15 C16 C17 C18 2.5(8) . . . . ?
O2 C16 C17 C20 -1.2(7) . . . . ?
C15 C16 C17 C20 -179.5(5) . . . . ?
C14 C13 C18 C17 -2.5(7) . . . . ?
N4 C13 C18 C17 177.0(4) . . . . ?
C16 C17 C18 C13 1.4(8) . . . . ?
C20 C17 C18 C13 -176.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H20 Cl 0.84 2.43 3.188(3) 150.3 2_756
N4 H40 Cl 0.88 2.64 3.462(4) 156.5 2_766
C2 H2 Cl 0.95 2.84 3.485(5) 126.1 2_667
C6 H6 O1 0.95 2.35 3.176(4) 144.9 1_545
C10 H10A S 0.99 2.98 3.896(4) 154.1 .
C12 H12A Cl 0.99 2.96 3.595(4) 123.1 .
C14 H14 N3 0.95 2.32 2.848(5) 114.5 .
C18 H18 Cl 0.95 2.93 3.609(4) 129.8 2_766

_refine_diff_density_max         0.994
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.165

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_iube580
_database_code_depnum_ccdc_archive 'CCDC 2354138'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H41 Co N10 O2 S2, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C38 H49 Co N12 O10 S2'
_chemical_formula_weight         956.94

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.659(4)
_cell_length_b                   9.9034(13)
_cell_length_c                   24.975(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.42(2)
_cell_angle_gamma                90
_cell_volume                     4348.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43655
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.76

_exptl_crystal_description       block
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.561
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44293
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10265
_reflns_number_gt                6450
_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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_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)+(0.0585P)²] 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         10265
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0944
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_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
Co Co 0.62901(2) 0.39379(3) 0.28992(2) 0.01778(9) Uani 1 1 d . . . . .
S1 S 0.75036(3) 0.37034(5) 0.31889(2) 0.01980(13) Uani 1 1 d . . . . .
S2 S 0.65376(3) 0.57266(5) 0.24095(2) 0.02081(14) Uani 1 1 d . . . . .
N1 N 0.51478(11) 0.44118(18) 0.27853(7) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.62474(11) 0.50810(17) 0.35047(7) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.68443(11) 0.53099(17) 0.38913(7) 0.0211(4) Uani 1 1 d . . . . .
N4 N 0.81104(11) 0.47332(18) 0.40987(7) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.8526 0.4473 0.3960 0.029 Uiso 1 1 calc R U . . .
N5 N 0.44542(11) 0.32945(19) 0.14786(7) 0.0233(4) Uani 1 1 d . . . . .
H50 H 0.3900 0.3521 0.1447 0.028 Uiso 1 1 calc R U . . .
C1 C 0.45652(14) 0.3996(2) 0.24449(9) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.38317(15) 0.4513(3) 0.24639(10) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.3430 0.4199 0.2215 0.040 Uiso 1 1 calc R U . . .
C3 C 0.36848(15) 0.5474(3) 0.28399(10) 0.0332(6) Uani 1 1 d . . . . .
H3 H 0.3186 0.5821 0.2856 0.040 Uiso 1 1 calc R U . . .
C4 C 0.42842(15) 0.5916(2) 0.31927(10) 0.0293(6) Uani 1 1 d . . . . .
H4 H 0.4206 0.6586 0.3454 0.035 Uiso 1 1 calc R U . . .
C5 C 0.49954(14) 0.5373(2) 0.31593(9) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.56194(13) 0.5716(2) 0.35467(9) 0.0218(5) Uani 1 1 d . . . . .
H6 H 0.5571 0.6374 0.3818 0.026 Uiso 1 1 calc R U . . .
C7 C 0.74618(13) 0.4674(2) 0.37730(9) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.46871(14) 0.2900(2) 0.20482(9) 0.0248(5) Uani 1 1 d . . . . .
H8A H 0.5232 0.2651 0.2082 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4394 0.2093 0.2138 0.030 Uiso 1 1 calc R U . . .
C9 C 0.45685(15) 0.2115(2) 0.11181(10) 0.0305(6) Uani 1 1 d . . . . .
H9A H 0.4253 0.1345 0.1219 0.037 Uiso 1 1 calc R U . . .
H9B H 0.5108 0.1831 0.1163 0.037 Uiso 1 1 calc R U . . .
C10 C 0.43492(16) 0.2497(3) 0.05400(10) 0.0355(6) Uani 1 1 d . . . . .
H10A H 0.4428 0.1713 0.0306 0.043 Uiso 1 1 calc R U . . .
H10B H 0.3803 0.2737 0.0494 0.043 Uiso 1 1 calc R U . . .
C11 C 0.46491(16) 0.4762(3) 0.07037(10) 0.0355(6) Uani 1 1 d . . . . .
H11A H 0.4102 0.4995 0.0655 0.043 Uiso 1 1 calc R U . . .
H11B H 0.4940 0.5542 0.0582 0.043 Uiso 1 1 calc R U . . .
C12 C 0.48813(15) 0.4498(2) 0.12922(9) 0.0288(6) Uani 1 1 d . . . . .
H12A H 0.5435 0.4324 0.1346 0.035 Uiso 1 1 calc R U . . .
H12B H 0.4769 0.5302 0.1507 0.035 Uiso 1 1 calc R U . . .
C13 C 0.82000(14) 0.5169(2) 0.46430(9) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.48241(11) 0.77706(19) 0.17230(9) 0.0504(6) Uani 1 1 d . . . . .
O7 O 0.54828(12) 0.95822(18) 0.16873(9) 0.0547(6) Uani 1 1 d . . . . .
O8 O 0.57160(10) 0.78887(18) 0.11912(7) 0.0404(5) Uani 1 1 d . . . . .
C37 C 0.3281(2) 0.1685(4) 0.32653(16) 0.0796(12) Uani 1 1 d . . . . .
H37A H 0.3176 0.2494 0.3472 0.119 Uiso 1 1 calc R U . . .
H37B H 0.3131 0.0880 0.3458 0.119 Uiso 1 1 calc R U . . .
H37C H 0.2991 0.1725 0.2911 0.119 Uiso 1 1 calc R U . . .
O9 O 0.40737(14) 0.1620(3) 0.31997(12) 0.0749(7) Uani 1 1 d . . . . .
H9 H 0.4156 0.0979 0.2993 0.112 Uiso 1 1 calc R U . . .
C38 C 0.6524(2) 0.1131(4) 0.76346(15) 0.0700(11) Uani 1 1 d . . . . .
H38A H 0.6821 0.1161 0.7323 0.105 Uiso 1 1 calc R U . . .
H38B H 0.6797 0.0597 0.7921 0.105 Uiso 1 1 calc R U . . .
H38C H 0.6450 0.2052 0.7764 0.105 Uiso 1 1 calc R U . . .
O10 O 0.58080(16) 0.0532(4) 0.74841(12) 0.1010(10) Uani 1 1 d . . . . .
H10 H 0.5521 0.0652 0.7729 0.152 Uiso 1 1 calc R U . . .
C14 C 0.88667(15) 0.5841(2) 0.48168(10) 0.0309(6) Uani 1 1 d . . . . .
H14 H 0.9231 0.6031 0.4570 0.037 Uiso 1 1 calc R U . . .
C15 C 0.90040(16) 0.6239(3) 0.53520(10) 0.0372(7) Uani 1 1 d . . . . .
H15 H 0.9459 0.6705 0.5471 0.045 Uiso 1 1 calc R U . . .
C16 C 0.84715(16) 0.5949(3) 0.57109(10) 0.0349(6) Uani 1 1 d . . . . .
H16 H 0.8565 0.6213 0.6077 0.042 Uiso 1 1 calc R U . . .
C17 C 0.78073(16) 0.5279(2) 0.55384(10) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.7446 0.5084 0.5786 0.038 Uiso 1 1 calc R U . . .
C18 C 0.76640(15) 0.4889(2) 0.50032(9) 0.0266(6) Uani 1 1 d . . . . .
H18 H 0.7205 0.4436 0.4884 0.032 Uiso 1 1 calc R U . . .
O1 O 0.47864(11) 0.36054(19) 0.03821(7) 0.0395(5) Uani 1 1 d . . . . .
O2 O 0.48509(11) 0.23673(17) 0.55676(7) 0.0349(4) Uani 1 1 d . . . . .
N6 N 0.60734(11) 0.20609(17) 0.31884(7) 0.0196(4) Uani 1 1 d . . . . .
N7 N 0.65163(10) 0.29260(17) 0.22881(7) 0.0171(4) Uani 1 1 d . . . . .
N8 N 0.67259(11) 0.34676(17) 0.18175(7) 0.0196(4) Uani 1 1 d . . . . .
N9 N 0.68834(11) 0.55408(18) 0.14106(7) 0.0239(5) Uani 1 1 d . . . . .
H90 H 0.6857 0.6419 0.1459 0.029 Uiso 1 1 calc R U . . .
N10 N 0.51772(12) 0.21370(19) 0.44787(8) 0.0290(5) Uani 1 1 d . . . . .
C19 C 0.58027(15) 0.1632(2) 0.36451(9) 0.0265(6) Uani 1 1 d . . . . .
C20 C 0.58009(16) 0.0267(2) 0.37749(10) 0.0344(7) Uani 1 1 d . . . . .
H20 H 0.5614 -0.0014 0.4101 0.041 Uiso 1 1 calc R U . . .
C21 C 0.60668(16) -0.0681(2) 0.34348(10) 0.0342(7) Uani 1 1 d . . . . .
H21 H 0.6084 -0.1609 0.3531 0.041 Uiso 1 1 calc R U . . .
C22 C 0.63062(14) -0.0265(2) 0.29541(9) 0.0265(6) Uani 1 1 d . . . . .
H22 H 0.6469 -0.0903 0.2705 0.032 Uiso 1 1 calc R U . . .
C23 C 0.63058(13) 0.1107(2) 0.28401(9) 0.0193(5) Uani 1 1 d . . . . .
C24 C 0.65396(13) 0.1627(2) 0.23455(9) 0.0201(5) Uani 1 1 d . . . . .
H24 H 0.6702 0.1049 0.2075 0.024 Uiso 1 1 calc R U . . .
C25 C 0.67318(13) 0.4805(2) 0.18407(9) 0.0203(5) Uani 1 1 d . . . . .
C26 C 0.54624(16) 0.2672(2) 0.39942(10) 0.0331(6) Uani 1 1 d . . . . .
H26A H 0.5854 0.3362 0.4100 0.040 Uiso 1 1 calc R U . . .
H26B H 0.5039 0.3130 0.3778 0.040 Uiso 1 1 calc R U . . .
C27 C 0.57751(15) 0.2131(3) 0.49205(10) 0.0348(6) Uani 1 1 d . . . . .
H27A H 0.5964 0.3062 0.4988 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6205 0.1570 0.4823 0.042 Uiso 1 1 calc R U . . .
C28 C 0.54786(15) 0.1575(3) 0.54234(10) 0.0340(6) Uani 1 1 d . . . . .
H28A H 0.5314 0.0628 0.5361 0.041 Uiso 1 1 calc R U . . .
H28B H 0.5890 0.1585 0.5722 0.041 Uiso 1 1 calc R U . . .
C29 C 0.42570(15) 0.2385(3) 0.51405(10) 0.0362(6) Uani 1 1 d . . . . .
H29A H 0.3829 0.2941 0.5246 0.043 Uiso 1 1 calc R U . . .
H29B H 0.4067 0.1455 0.5071 0.043 Uiso 1 1 calc R U . . .
C30 C 0.45394(15) 0.2956(3) 0.46355(10) 0.0357(7) Uani 1 1 d . . . . .
H30A H 0.4122 0.2954 0.4342 0.043 Uiso 1 1 calc R U . . .
H30B H 0.4708 0.3900 0.4699 0.043 Uiso 1 1 calc R U . . .
C31 C 0.70779(13) 0.5158(2) 0.08957(9) 0.0220(5) Uani 1 1 d . . . . .
C32 C 0.71780(14) 0.3840(2) 0.07346(9) 0.0271(6) Uani 1 1 d . . . . .
H32 H 0.7115 0.3112 0.0974 0.033 Uiso 1 1 calc R U . . .
C33 C 0.73733(15) 0.3595(2) 0.02161(10) 0.0309(6) Uani 1 1 d . . . . .
H33 H 0.7439 0.2689 0.0104 0.037 Uiso 1 1 calc R U . . .
C34 C 0.74732(15) 0.4633(2) -0.01382(10) 0.0306(6) Uani 1 1 d . . . . .
H34 H 0.7607 0.4451 -0.0491 0.037 Uiso 1 1 calc R U . . .
C35 C 0.73749(14) 0.5942(2) 0.00310(10) 0.0295(6) Uani 1 1 d . . . . .
H35 H 0.7447 0.6669 -0.0207 0.035 Uiso 1 1 calc R U . . .
C36 C 0.71743(14) 0.6208(2) 0.05372(9) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.7100 0.7115 0.0644 0.031 Uiso 1 1 calc R U . . .
N11 N 0.76097(13) 0.2359(2) 0.63988(8) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.79628(11) 0.31365(18) 0.67234(8) 0.0428(5) Uani 1 1 d . . . . .
O4 O 0.79210(10) 0.12556(17) 0.62754(7) 0.0335(4) Uani 1 1 d . . . . .
O5 O 0.69678(11) 0.2636(2) 0.61905(8) 0.0531(6) Uani 1 1 d . . . . .
N12 N 0.53413(12) 0.8404(2) 0.15350(8) 0.0302(5) 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
Co N2 1.8961(18) . ?
Co N7 1.8997(17) . ?
Co N6 2.0434(17) . ?
Co N1 2.064(2) . ?
Co S1 2.2084(9) . ?
Co S2 2.2194(7) . ?
S1 C7 1.754(2) . ?
S2 C25 1.749(2) . ?
N1 C1 1.336(3) . ?
N1 C5 1.378(3) . ?
N2 C6 1.288(3) . ?
N2 N3 1.379(2) . ?
N3 C7 1.317(3) . ?
N4 C7 1.342(3) . ?
N4 C13 1.421(3) . ?
N4 H40 0.8800 . ?
N5 C8 1.495(3) . ?
N5 C9 1.500(3) . ?
N5 C12 1.508(3) . ?
N5 H50 1.0000 . ?
C1 C2 1.398(3) . ?
C1 C8 1.499(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.437(3) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.508(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O1 1.419(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O1 1.433(3) . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.386(3) . ?
C13 C18 1.394(3) . ?
O6 N12 1.236(3) . ?
O7 N12 1.245(3) . ?
O8 N12 1.242(3) . ?
C37 O9 1.426(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O9 H9 0.8400 . ?
C38 O10 1.415(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O10 H10 0.8400 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O2 C29 1.424(3) . ?
O2 C28 1.432(3) . ?
N6 C19 1.346(3) . ?
N6 C23 1.373(3) . ?
N7 C24 1.295(3) . ?
N7 N8 1.374(2) . ?
N8 C25 1.326(3) . ?
N9 C25 1.345(3) . ?
N9 C31 1.414(3) . ?
N9 H90 0.8800 . ?
N10 C27 1.453(3) . ?
N10 C26 1.454(3) . ?
N10 C30 1.471(3) . ?
C19 C20 1.390(3) . ?
C19 C26 1.510(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(3) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.510(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.382(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N11 O5 1.233(3) . ?
N11 O3 1.243(3) . ?
N11 O4 1.274(2) . ?

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
N2 Co N7 169.40(8) . . ?
N2 Co N6 103.79(7) . . ?
N7 Co N6 82.22(7) . . ?
N2 Co N1 82.09(8) . . ?
N7 Co N1 106.62(8) . . ?
N6 Co N1 92.43(7) . . ?
N2 Co S1 84.95(6) . . ?
N7 Co S1 86.36(6) . . ?
N6 Co S1 89.82(6) . . ?
N1 Co S1 167.00(5) . . ?
N2 Co S2 89.29(6) . . ?
N7 Co S2 84.89(6) . . ?
N6 Co S2 166.91(5) . . ?
N1 Co S2 89.04(5) . . ?
S1 Co S2 91.66(3) . . ?
C7 S1 Co 95.69(8) . . ?
C25 S2 Co 95.45(8) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Co 134.53(16) . . ?
C5 N1 Co 108.33(15) . . ?
C6 N2 N3 118.02(19) . . ?
C6 N2 Co 117.12(16) . . ?
N3 N2 Co 124.83(14) . . ?
C7 N3 N2 111.01(18) . . ?
C7 N4 C13 127.2(2) . . ?
C7 N4 H40 116.4 . . ?
C13 N4 H40 116.4 . . ?
C8 N5 C9 109.09(18) . . ?
C8 N5 C12 113.55(18) . . ?
C9 N5 C12 109.32(18) . . ?
C8 N5 H50 108.2 . . ?
C9 N5 H50 108.2 . . ?
C12 N5 H50 108.2 . . ?
N1 C1 C2 121.7(2) . . ?
N1 C1 C8 119.6(2) . . ?
C2 C1 C8 118.6(2) . . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 N1 123.3(2) . . ?
C4 C5 C6 120.9(2) . . ?
N1 C5 C6 115.7(2) . . ?
N2 C6 C5 116.2(2) . . ?
N2 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
N3 C7 N4 121.4(2) . . ?
N3 C7 S1 123.33(18) . . ?
N4 C7 S1 115.32(17) . . ?
N5 C8 C1 113.34(19) . . ?
N5 C8 H8A 108.9 . . ?
C1 C8 H8A 108.9 . . ?
N5 C8 H8B 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N5 C9 C10 110.00(19) . . ?
N5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 C9 111.3(2) . . ?
O1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
O1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 C12 111.2(2) . . ?
O1 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
O1 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 C11 109.86(19) . . ?
N5 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N5 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C18 120.1(2) . . ?
C14 C13 N4 117.4(2) . . ?
C18 C13 N4 122.4(2) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 O9 H9 109.5 . . ?
O10 C38 H38A 109.5 . . ?
O10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 O10 H10 109.5 . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C10 O1 C11 109.72(19) . . ?
C29 O2 C28 110.57(19) . . ?
C19 N6 C23 118.08(18) . . ?
C19 N6 Co 132.83(15) . . ?
C23 N6 Co 108.96(13) . . ?
C24 N7 N8 118.31(17) . . ?
C24 N7 Co 116.24(15) . . ?
N8 N7 Co 125.12(13) . . ?
C25 N8 N7 110.75(17) . . ?
C25 N9 C31 131.67(19) . . ?
C25 N9 H90 114.2 . . ?
C31 N9 H90 114.2 . . ?
C27 N10 C26 110.5(2) . . ?
C27 N10 C30 108.7(2) . . ?
C26 N10 C30 110.79(19) . . ?
N6 C19 C20 120.9(2) . . ?
N6 C19 C26 117.8(2) . . ?
C20 C19 C26 121.2(2) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.0(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N6 C23 C22 122.5(2) . . ?
N6 C23 C24 115.24(18) . . ?
C22 C23 C24 122.2(2) . . ?
N7 C24 C23 116.30(19) . . ?
N7 C24 H24 121.9 . . ?
C23 C24 H24 121.9 . . ?
N8 C25 N9 120.49(19) . . ?
N8 C25 S2 123.73(17) . . ?
N9 C25 S2 115.77(16) . . ?
N10 C26 C19 114.84(19) . . ?
N10 C26 H26A 108.6 . . ?
C19 C26 H26A 108.6 . . ?
N10 C26 H26B 108.6 . . ?
C19 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
N10 C27 C28 110.4(2) . . ?
N10 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N10 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O2 C28 C27 110.3(2) . . ?
O2 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O2 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O2 C29 C30 110.6(2) . . ?
O2 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N10 C30 C29 109.7(2) . . ?
N10 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N10 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C36 119.4(2) . . ?
C32 C31 N9 124.5(2) . . ?
C36 C31 N9 116.10(19) . . ?
C31 C32 C33 119.0(2) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 121.6(2) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.5(2) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C36 C35 C34 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O5 N11 O3 121.5(2) . . ?
O5 N11 O4 119.3(2) . . ?
O3 N11 O4 119.2(2) . . ?
O6 N12 O8 121.0(2) . . ?
O6 N12 O7 119.6(2) . . ?
O8 N12 O7 119.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Co N2 C6 138.7(4) . . . . ?
N6 Co N2 C6 -97.67(16) . . . . ?
N1 Co N2 C6 -7.10(16) . . . . ?
S1 Co N2 C6 173.76(16) . . . . ?
S2 Co N2 C6 82.03(16) . . . . ?
N7 Co N2 N3 -39.2(5) . . . . ?
N6 Co N2 N3 84.40(17) . . . . ?
N1 Co N2 N3 174.97(17) . . . . ?
S1 Co N2 N3 -4.17(15) . . . . ?
S2 Co N2 N3 -95.90(16) . . . . ?
C6 N2 N3 C7 -175.19(19) . . . . ?
Co N2 N3 C7 2.7(2) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
Co N1 C1 C2 179.93(17) . . . . ?
C5 N1 C1 C8 -176.81(19) . . . . ?
Co N1 C1 C8 2.9(3) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C8 C1 C2 C3 176.8(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 N1 0.8(4) . . . . ?
C3 C4 C5 C6 -174.5(2) . . . . ?
C1 N1 C5 C4 -0.5(3) . . . . ?
Co N1 C5 C4 179.74(19) . . . . ?
C1 N1 C5 C6 175.09(19) . . . . ?
Co N1 C5 C6 -4.7(2) . . . . ?
N3 N2 C6 C5 -175.50(18) . . . . ?
Co N2 C6 C5 6.4(3) . . . . ?
C4 C5 C6 N2 175.1(2) . . . . ?
N1 C5 C6 N2 -0.6(3) . . . . ?
N2 N3 C7 N4 -178.79(19) . . . . ?
N2 N3 C7 S1 1.3(3) . . . . ?
C13 N4 C7 N3 15.6(3) . . . . ?
C13 N4 C7 S1 -164.53(17) . . . . ?
Co S1 C7 N3 -3.65(19) . . . . ?
Co S1 C7 N4 176.45(16) . . . . ?
C9 N5 C8 C1 -177.7(2) . . . . ?
C12 N5 C8 C1 60.1(3) . . . . ?
N1 C1 C8 N5 -124.8(2) . . . . ?
C2 C1 C8 N5 58.1(3) . . . . ?
C8 N5 C9 C10 -179.1(2) . . . . ?
C12 N5 C9 C10 -54.3(3) . . . . ?
N5 C9 C10 O1 58.9(3) . . . . ?
C8 N5 C12 C11 176.07(19) . . . . ?
C9 N5 C12 C11 54.0(3) . . . . ?
O1 C11 C12 N5 -57.9(3) . . . . ?
C7 N4 C13 C14 -145.6(2) . . . . ?
C7 N4 C13 C18 37.4(3) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
N4 C13 C14 C15 -177.0(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C14 C13 C18 C17 -0.5(3) . . . . ?
N4 C13 C18 C17 176.4(2) . . . . ?
C9 C10 O1 C11 -61.6(3) . . . . ?
C12 C11 O1 C10 61.3(3) . . . . ?
N2 Co N7 C24 116.5(4) . . . . ?
N6 Co N7 C24 -8.82(17) . . . . ?
N1 Co N7 C24 -99.04(17) . . . . ?
S1 Co N7 C24 81.50(16) . . . . ?
S2 Co N7 C24 173.49(17) . . . . ?
N2 Co N7 N8 -56.8(5) . . . . ?
N6 Co N7 N8 177.84(18) . . . . ?
N1 Co N7 N8 87.61(17) . . . . ?
S1 Co N7 N8 -91.85(16) . . . . ?
S2 Co N7 N8 0.14(16) . . . . ?
C24 N7 N8 C25 -174.8(2) . . . . ?
Co N7 N8 C25 -1.5(3) . . . . ?
C23 N6 C19 C20 3.8(4) . . . . ?
Co N6 C19 C20 -171.61(19) . . . . ?
C23 N6 C19 C26 -172.9(2) . . . . ?
Co N6 C19 C26 11.7(4) . . . . ?
N6 C19 C20 C21 -0.9(4) . . . . ?
C26 C19 C20 C21 175.6(3) . . . . ?
C19 C20 C21 C22 -2.6(4) . . . . ?
C20 C21 C22 C23 3.1(4) . . . . ?
C19 N6 C23 C22 -3.2(3) . . . . ?
Co N6 C23 C22 173.17(19) . . . . ?
C19 N6 C23 C24 176.0(2) . . . . ?
Co N6 C23 C24 -7.6(2) . . . . ?
C21 C22 C23 N6 -0.2(4) . . . . ?
C21 C22 C23 C24 -179.4(2) . . . . ?
N8 N7 C24 C23 -179.17(19) . . . . ?
Co N7 C24 C23 7.0(3) . . . . ?
N6 C23 C24 N7 1.0(3) . . . . ?
C22 C23 C24 N7 -179.7(2) . . . . ?
N7 N8 C25 N9 -176.54(19) . . . . ?
N7 N8 C25 S2 2.6(3) . . . . ?
C31 N9 C25 N8 -2.3(4) . . . . ?
C31 N9 C25 S2 178.4(2) . . . . ?
Co S2 C25 N8 -2.3(2) . . . . ?
Co S2 C25 N9 176.89(17) . . . . ?
C27 N10 C26 C19 89.2(3) . . . . ?
C30 N10 C26 C19 -150.3(2) . . . . ?
N6 C19 C26 N10 179.6(2) . . . . ?
C20 C19 C26 N10 3.0(4) . . . . ?
C26 N10 C27 C28 -179.97(19) . . . . ?
C30 N10 C27 C28 58.3(3) . . . . ?
C29 O2 C28 C27 58.3(3) . . . . ?
N10 C27 C28 O2 -58.7(3) . . . . ?
C28 O2 C29 C30 -58.8(3) . . . . ?
C27 N10 C30 C29 -58.2(3) . . . . ?
C26 N10 C30 C29 -179.7(2) . . . . ?
O2 C29 C30 N10 58.9(3) . . . . ?
C25 N9 C31 C32 -2.3(4) . . . . ?
C25 N9 C31 C36 178.1(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
N9 C31 C32 C33 -179.7(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 -0.7(4) . . . . ?
C34 C35 C36 C31 1.1(4) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
N9 C31 C36 C35 179.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H40 O7 0.88 2.49 3.312(3) 154.9 2_645
N4 H40 O8 0.88 2.12 2.905(3) 148.4 2_645
N4 H40 N12 0.88 2.67 3.540(3) 171.5 2_645
N5 H50 N11 1.00 2.43 3.308(3) 146.0 4_565
N5 H50 O3 1.00 2.47 3.102(3) 120.3 4_565
N5 H50 O4 1.00 1.76 2.743(3) 169.0 4_565
C2 H2 O4 0.95 2.47 3.328(3) 149.6 4_565
C4 H4 O5 0.95 2.45 3.156(3) 130.5 3_666
C6 H6 O2 0.95 2.16 3.088(3) 164.0 3_666
C8 H8A N7 0.99 2.29 3.229(3) 157.3 .
C8 H8B O3 0.99 2.65 3.243(3) 118.7 4_565
C9 H9B O7 0.99 2.64 3.238(3) 119.3 1_545
C11 H11B O1 0.99 2.64 3.387(3) 132.3 3_665
C12 H12A N8 0.99 2.61 3.545(3) 158.3 .
C12 H12B O6 0.99 2.50 3.419(3) 153.7 .
O9 H9 O10 0.84 1.92 2.752(4) 171.9 3_656
C38 H38B O3 0.98 2.61 3.452(4) 143.6 2_646
O10 H10 O6 0.84 2.20 2.900(3) 140.8 3_666
O10 H10 O7 0.84 2.41 3.222(4) 163.1 3_666
O10 H10 N12 0.84 2.66 3.488(3) 167.6 3_666
N9 H90 S1 0.88 2.64 3.4319(19) 149.9 2_655
N9 H90 O8 0.88 2.52 3.121(3) 125.9 .
C20 H20 O2 0.95 2.63 3.345(3) 132.4 3_656
C24 H24 S1 0.95 2.82 3.666(2) 148.4 2_645
C26 H26A N2 0.99 2.40 3.071(3) 124.0 .
C26 H26A N3 0.99 2.69 3.601(3) 153.5 .
C26 H26B O9 0.99 2.60 3.181(4) 117.5 .
C28 H28B O5 0.99 2.38 3.277(4) 150.5 .
C32 H32 N8 0.95 2.30 2.915(3) 121.5 .

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.076

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_iube520_sq
_database_code_depnum_ccdc_archive 'CCDC 2354143'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_iube520_sq          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: There was no significant signal beyond 2theta = 46 degrees.
Cutting back the resolution during refinement improved the R1-value
of the structure.
;
# end Validation Reply Form
_shelxl_version_number           2014-3
_audit_creation_method           
;FinalCif V137 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_formula_sum            'C20 H25 Cl2 N5 O2 Pd S'
_chemical_formula_moiety         'C20 H25 Cl N5 O2 Pd S, (H2 O)'
_chemical_formula_weight         576.81
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
_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+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.9557(12)
_cell_length_b                   15.1993(13)
_cell_length_c                   24.0558(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.430(5)
_cell_angle_gamma                90
_cell_volume                     4983.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34491
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.13
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.979
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            54996
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_theta_min         2.680
_diffrn_reflns_theta_max         22.985
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3428
_reflns_number_gt                1950
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
' X-Area Integrate 2.5.3.0 (STOE, 2021) X-Area LANA 2.7.5.0 (STOE, 2022)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_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)+(0.0303P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3428
_refine_ls_number_parameters     286
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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_
_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
Pd Pd 1.36915(3) -0.11409(3) 0.73294(2) 0.01913(15) Uani 1 1 d . . . . .
Cl1 Cl 1.36767(12) 0.03821(8) 0.73821(5) 0.0338(4) Uani 1 1 d . . . . .
Cl2 Cl 1.32601(10) -0.10706(9) 0.97046(4) 0.0266(4) Uani 1 1 d . . . . .
S1 S 1.34326(10) -0.11782(9) 0.82095(5) 0.0198(4) Uani 1 1 d . . . . .
O1 O 1.5897(3) 0.1942(2) 0.61079(14) 0.0374(11) Uani 1 1 d . . . . .
O2 O 1.3688(3) -0.5866(2) 0.98867(15) 0.0327(11) Uani 1 1 d . . . . .
H2 H 1.316939 -0.594270 1.000415 0.049 Uiso 1 1 calc R U . . .
N1 N 1.3872(3) -0.1460(3) 0.64992(16) 0.0183(12) Uani 1 1 d . . . . .
N2 N 1.3770(3) -0.2423(2) 0.74015(16) 0.0105(11) Uani 1 1 d . . . . .
N3 N 1.3728(3) -0.2883(3) 0.78948(15) 0.0159(11) Uani 1 1 d . . . . .
N4 N 1.3513(3) -0.2605(3) 0.88163(15) 0.0141(12) Uani 1 1 d . . . . .
H4 H 1.339688 -0.218675 0.904591 0.017 Uiso 1 1 calc R U . . .
N5 N 1.4610(3) 0.0531(3) 0.62578(15) 0.0243(12) Uani 1 1 d . . . . .
H5 H 1.492376 0.033615 0.665218 0.029 Uiso 1 1 calc R U . . .
C1 C 1.3885(4) -0.0971(3) 0.60282(19) 0.0164(13) Uani 1 1 d . . . . .
C2 C 1.4000(4) -0.1366(3) 0.55217(19) 0.0222(15) Uani 1 1 d . . . . .
H2A H 1.401208 -0.101018 0.519855 0.027 Uiso 1 1 calc R U . . .
C3 C 1.4095(4) -0.2255(4) 0.5487(2) 0.0258(15) Uani 1 1 d . . . . .
H3 H 1.417304 -0.252317 0.514238 0.031 Uiso 1 1 calc R U . . .
C4 C 1.4077(4) -0.2759(3) 0.59633(19) 0.0186(14) Uani 1 1 d . . . . .
H4A H 1.414506 -0.338073 0.595330 0.022 Uiso 1 1 calc R U . . .
C5 C 1.3958(4) -0.2343(4) 0.6452(2) 0.0154(14) Uani 1 1 d . . . . .
C6 C 1.3912(4) -0.2853(3) 0.69675(18) 0.0141(14) Uani 1 1 d . . . . .
H6 H 1.398497 -0.347447 0.697773 0.017 Uiso 1 1 calc R U . . .
C7 C 1.3577(4) -0.2326(3) 0.8299(2) 0.0152(14) Uani 1 1 d . . . . .
C8 C 1.3715(4) -0.0016(3) 0.6049(2) 0.0209(14) Uani 1 1 d . . . . .
H8A H 1.324878 0.009219 0.629919 0.025 Uiso 1 1 calc R U . . .
H8B H 1.339789 0.018636 0.566230 0.025 Uiso 1 1 calc R U . . .
C9 C 1.5346(4) 0.0439(3) 0.58896(18) 0.0204(14) Uani 1 1 d . . . . .
H9A H 1.503234 0.058445 0.549072 0.024 Uiso 1 1 calc R U . . .
H9B H 1.557960 -0.017718 0.590052 0.024 Uiso 1 1 calc R U . . .
C10 C 1.6200(4) 0.1044(4) 0.60958(19) 0.0299(14) Uani 1 1 d . . . . .
H10A H 1.654238 0.086421 0.648328 0.036 Uiso 1 1 calc R U . . .
H10B H 1.666963 0.099038 0.584236 0.036 Uiso 1 1 calc R U . . .
C11 C 1.5228(4) 0.2037(4) 0.6481(2) 0.0353(16) Uani 1 1 d . . . . .
H11A H 1.503512 0.266267 0.649374 0.042 Uiso 1 1 calc R U . . .
H11B H 1.555512 0.185597 0.687079 0.042 Uiso 1 1 calc R U . . .
C12 C 1.4331(5) 0.1485(3) 0.6278(2) 0.0328(16) Uani 1 1 d . . . . .
H12A H 1.398981 0.168062 0.589397 0.039 Uiso 1 1 calc R U . . .
H12B H 1.387578 0.155843 0.653852 0.039 Uiso 1 1 calc R U . . .
C13 C 1.3600(4) -0.3457(3) 0.9059(2) 0.0156(14) Uani 1 1 d . . . . .
C14 C 1.3653(4) -0.4241(3) 0.8763(2) 0.0217(15) Uani 1 1 d . . . . .
H14 H 1.366720 -0.422595 0.837004 0.026 Uiso 1 1 calc R U . . .
C15 C 1.3684(4) -0.5043(3) 0.9046(2) 0.0199(14) Uani 1 1 d . . . . .
C16 C 1.3657(4) -0.5059(3) 0.9625(2) 0.0212(14) Uani 1 1 d . . . . .
C17 C 1.3644(4) -0.4292(4) 0.9929(2) 0.0205(14) Uani 1 1 d . . . . .
C18 C 1.3604(4) -0.3486(3) 0.96448(19) 0.0198(15) Uani 1 1 d . . . . .
H18 H 1.357963 -0.295425 0.984852 0.024 Uiso 1 1 calc R U . . .
C19 C 1.3685(4) -0.5896(3) 0.8725(2) 0.0351(17) Uani 1 1 d . . . . .
H19A H 1.423308 -0.626417 0.891790 0.053 Uiso 1 1 calc R U . . .
H19B H 1.375802 -0.577089 0.833609 0.053 Uiso 1 1 calc R U . . .
H19C H 1.306556 -0.620721 0.871078 0.053 Uiso 1 1 calc R U . . .
C20 C 1.3668(4) -0.4319(3) 1.05592(18) 0.0298(16) Uani 1 1 d . . . . .
H20A H 1.309787 -0.464581 1.062542 0.045 Uiso 1 1 calc R U . . .
H20B H 1.365200 -0.371763 1.070354 0.045 Uiso 1 1 calc R U . . .
H20C H 1.427123 -0.461148 1.075770 0.045 Uiso 1 1 calc R U . . .


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
Pd N2 1.957(4) . ?
Pd N1 2.122(4) . ?
Pd S1 2.2238(12) . ?
Pd Cl1 2.3186(14) . ?
S1 C7 1.764(5) . ?
O1 C10 1.430(6) . ?
O1 C11 1.434(6) . ?
O2 C16 1.374(5) . ?
O2 H2 0.8400 . ?
N1 C5 1.355(6) . ?
N1 C1 1.358(5) . ?
N2 C6 1.283(5) . ?
N2 N3 1.390(4) . ?
N3 C7 1.340(5) . ?
N4 C7 1.336(5) . ?
N4 C13 1.414(5) . ?
N4 H4 0.8800 . ?
N5 C8 1.494(6) . ?
N5 C9 1.500(5) . ?
N5 C12 1.505(6) . ?
N5 H5 1.0000 . ?
C1 C2 1.398(6) . ?
C1 C8 1.474(6) . ?
C2 C3 1.362(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.475(6) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.499(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.399(6) . ?
C13 C18 1.408(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(6) . ?
C15 C19 1.510(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.398(6) . ?
C17 C20 1.510(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd N1 80.82(16) . . ?
N2 Pd S1 84.70(12) . . ?
N1 Pd S1 165.17(12) . . ?
N2 Pd Cl1 171.92(11) . . ?
N1 Pd Cl1 106.48(12) . . ?
S1 Pd Cl1 88.18(5) . . ?
C7 S1 Pd 95.95(17) . . ?
C10 O1 C11 110.2(4) . . ?
C16 O2 H2 109.5 . . ?
C5 N1 C1 117.1(4) . . ?
C5 N1 Pd 109.6(3) . . ?
C1 N1 Pd 133.3(3) . . ?
C6 N2 N3 118.7(4) . . ?
C6 N2 Pd 116.8(3) . . ?
N3 N2 Pd 124.4(3) . . ?
C7 N3 N2 110.1(4) . . ?
C7 N4 C13 131.2(4) . . ?
C7 N4 H4 114.4 . . ?
C13 N4 H4 114.4 . . ?
C8 N5 C9 112.3(4) . . ?
C8 N5 C12 110.1(4) . . ?
C9 N5 C12 108.9(4) . . ?
C8 N5 H5 108.5 . . ?
C9 N5 H5 108.5 . . ?
C12 N5 H5 108.5 . . ?
N1 C1 C2 121.1(5) . . ?
N1 C1 C8 118.6(4) . . ?
C2 C1 C8 120.2(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 118.6(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.8(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 C6 120.8(5) . . ?
N2 C6 C5 117.3(5) . . ?
N2 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N4 C7 N3 121.8(5) . . ?
N4 C7 S1 113.5(4) . . ?
N3 C7 S1 124.6(4) . . ?
C1 C8 N5 115.5(4) . . ?
C1 C8 H8A 108.4 . . ?
N5 C8 H8A 108.4 . . ?
C1 C8 H8B 108.4 . . ?
N5 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
N5 C9 C10 110.1(4) . . ?
N5 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N5 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 C9 111.9(4) . . ?
O1 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O1 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O1 C11 C12 110.5(4) . . ?
O1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
O1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 N5 110.3(5) . . ?
C11 C12 H12A 109.6 . . ?
N5 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
N5 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 119.5(5) . . ?
C14 C13 N4 125.3(4) . . ?
C18 C13 N4 115.1(4) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 C19 120.3(4) . . ?
C16 C15 C19 119.9(5) . . ?
O2 C16 C17 121.0(4) . . ?
O2 C16 C15 117.7(5) . . ?
C17 C16 C15 121.2(5) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 C20 120.6(5) . . ?
C18 C17 C20 120.3(5) . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C6 N2 N3 C7 179.9(5) . . . . ?
Pd N2 N3 C7 3.1(5) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
Pd N1 C1 C2 -178.6(4) . . . . ?
C5 N1 C1 C8 175.2(4) . . . . ?
Pd N1 C1 C8 -2.3(7) . . . . ?
N1 C1 C2 C3 0.5(8) . . . . ?
C8 C1 C2 C3 -175.8(5) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C1 N1 C5 C4 1.5(8) . . . . ?
Pd N1 C5 C4 179.5(4) . . . . ?
C1 N1 C5 C6 -178.3(4) . . . . ?
Pd N1 C5 C6 -0.3(5) . . . . ?
C3 C4 C5 N1 -1.1(8) . . . . ?
C3 C4 C5 C6 178.7(5) . . . . ?
N3 N2 C6 C5 -179.7(4) . . . . ?
Pd N2 C6 C5 -2.6(6) . . . . ?
N1 C5 C6 N2 1.9(7) . . . . ?
C4 C5 C6 N2 -177.9(5) . . . . ?
C13 N4 C7 N3 1.6(8) . . . . ?
C13 N4 C7 S1 -178.9(4) . . . . ?
N2 N3 C7 N4 -179.6(4) . . . . ?
N2 N3 C7 S1 1.0(6) . . . . ?
Pd S1 C7 N4 177.0(3) . . . . ?
Pd S1 C7 N3 -3.6(5) . . . . ?
N1 C1 C8 N5 88.4(5) . . . . ?
C2 C1 C8 N5 -95.1(5) . . . . ?
C9 N5 C8 C1 60.5(5) . . . . ?
C12 N5 C8 C1 -178.0(4) . . . . ?
C8 N5 C9 C10 176.4(4) . . . . ?
C12 N5 C9 C10 54.3(5) . . . . ?
C11 O1 C10 C9 59.9(5) . . . . ?
N5 C9 C10 O1 -57.2(5) . . . . ?
C10 O1 C11 C12 -60.6(5) . . . . ?
O1 C11 C12 N5 59.4(5) . . . . ?
C8 N5 C12 C11 -179.4(4) . . . . ?
C9 N5 C12 C11 -55.9(5) . . . . ?
C7 N4 C13 C14 -9.0(8) . . . . ?
C7 N4 C13 C18 172.8(5) . . . . ?
C18 C13 C14 C15 1.6(8) . . . . ?
N4 C13 C14 C15 -176.6(5) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C13 C14 C15 C19 176.6(5) . . . . ?
C14 C15 C16 O2 179.9(5) . . . . ?
C19 C15 C16 O2 3.7(8) . . . . ?
C14 C15 C16 C17 -3.0(8) . . . . ?
C19 C15 C16 C17 -179.2(5) . . . . ?
O2 C16 C17 C18 -179.5(5) . . . . ?
C15 C16 C17 C18 3.5(8) . . . . ?
O2 C16 C17 C20 0.3(8) . . . . ?
C15 C16 C17 C20 -176.7(5) . . . . ?
C16 C17 C18 C13 -1.4(8) . . . . ?
C20 C17 C18 C13 178.8(5) . . . . ?
C14 C13 C18 C17 -1.1(8) . . . . ?
N4 C13 C18 C17 177.2(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 Cl2 0.84 2.26 3.099(4) 176.5 4_746 yes
N4 H4 Cl2 0.88 2.36 3.234(4) 174.1 . yes
N5 H5 Cl1 1.00 2.73 3.253(4) 113.2 . yes
N5 H5 Cl1 1.00 2.70 3.620(4) 153.9 2_856 yes
C8 H8A Cl1 0.99 2.58 3.274(5) 126.9 . yes
C8 H8B Cl2 0.99 2.64 3.565(5) 156.0 6 yes
C9 H9B Cl2 0.99 2.76 3.506(5) 132.8 2_856 yes
C9 H9B S1 0.99 2.74 3.472(5) 130.7 2_856 yes
C9 H9A Cl2 0.99 2.87 3.734(5) 146.6 6 yes
C10 H10A Cl1 0.99 2.91 3.765(5) 145.8 2_856 yes
C11 H11B Cl1 0.99 2.93 3.788(5) 145.9 2_856 yes
C12 H12B Cl1 0.99 2.76 3.426(5) 124.8 . yes
C12 H12A Cl2 0.99 2.97 3.811(5) 143.3 6 yes
C14 H14 N3 0.95 2.35 2.954(6) 121.0 . yes
C18 H18 Cl2 0.95 2.91 3.710(5) 143.0 . yes

####################################################################### 
# 
# 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_iub455sr
_database_code_depnum_ccdc_archive 'CCDC 2354139'
loop_
_audit_author_name
_audit_author_address
'Vladimir Arion'
;University of Vienna
Austria
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 Fe N10 O4 S2, N O3, 0.65(C H4 O)'
_chemical_formula_sum            'C42.65 H54.60 Fe N11 O7.65 S2'
_chemical_formula_weight         963.74

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8583(16)
_cell_length_b                   13.8926(7)
_cell_length_c                   21.7744(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.706(7)
_cell_angle_gamma                90
_cell_volume                     4858.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    63632
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      24.08

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             2027
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.456
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7265
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52257
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.825
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9210
_reflns_number_gt                4536
_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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2014)'
_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)+(0.1322P)²] 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         9210
_refine_ls_number_parameters     608
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.2017
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.953
_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
Fe Fe 0.09968(5) 0.81204(5) 0.15388(4) 0.0408(3) Uani 1 1 d . . . . .
S1 S 0.22974(10) 0.84276(10) 0.15852(7) 0.0463(4) Uani 1 1 d . . . . .
S2 S 0.06756(10) 0.95904(9) 0.17541(7) 0.0460(4) Uani 1 1 d . . . . .
O1 O -0.1412(3) 0.7832(3) 0.3699(2) 0.0727(14) Uani 1 1 d . . . . .
O2 O 0.3041(3) 1.0707(3) -0.1645(2) 0.0753(14) Uani 1 1 d . . . . .
H20 H 0.3052 1.0251 -0.1896 0.113 Uiso 1 1 calc R U . . .
O3 O 0.1243(3) 0.5145(3) -0.1253(2) 0.0628(12) Uani 1 1 d . . . . .
O4 O 0.1098(3) 1.0639(3) 0.55117(18) 0.0534(11) Uani 1 1 d . . . . .
H4A H 0.1277 1.1186 0.5652 0.080 Uiso 1 1 calc R U . . .
N1 N -0.0270(3) 0.7788(3) 0.1218(2) 0.0403(11) Uani 1 1 d . . . . .
N2 N 0.0738(3) 0.8517(3) 0.0658(2) 0.0399(11) Uani 1 1 d . . . . .
N3 N 0.1308(3) 0.8929(3) 0.0398(2) 0.0432(12) Uani 1 1 d . . . . .
N4 N 0.2714(3) 0.9309(3) 0.0658(2) 0.0489(12) Uani 1 1 d . . . . .
H40 H 0.3183 0.9347 0.0975 0.059 Uiso 1 1 calc R U . . .
N5 N -0.1025(3) 0.7177(3) 0.2577(2) 0.0470(12) Uani 1 1 d . . . . .
C1 C -0.0807(4) 0.7421(4) 0.1521(3) 0.0453(15) Uani 1 1 d . . . . .
C2 C -0.1649(4) 0.7368(4) 0.1228(3) 0.0506(16) Uani 1 1 d . . . . .
H2 H -0.2002 0.7107 0.1453 0.061 Uiso 1 1 calc R U . . .
C3 C -0.1984(4) 0.7701(4) 0.0596(3) 0.0481(15) Uani 1 1 d . . . . .
H3 H -0.2567 0.7676 0.0389 0.058 Uiso 1 1 calc R U . . .
C4 C -0.1462(4) 0.8063(4) 0.0281(3) 0.0459(15) Uani 1 1 d . . . . .
H4 H -0.1680 0.8288 -0.0150 0.055 Uiso 1 1 calc R U . . .
C5 C -0.0620(4) 0.8098(3) 0.0590(3) 0.0423(14) Uani 1 1 d . . . . .
C6 C -0.0035(4) 0.8505(3) 0.0288(3) 0.0429(14) Uani 1 1 d . . . . .
C7 C 0.2064(4) 0.8921(3) 0.0811(3) 0.0408(14) Uani 1 1 d . . . . .
C8 C -0.0441(4) 0.7077(4) 0.2209(3) 0.0539(16) Uani 1 1 d . . . . .
H8A H -0.0279 0.6392 0.2207 0.065 Uiso 1 1 calc R U . . .
H8B H 0.0067 0.7453 0.2421 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0691(4) 0.6714(4) 0.3206(3) 0.0658(19) Uani 1 1 d . . . . .
H9A H -0.0149 0.7008 0.3442 0.079 Uiso 1 1 calc R U . . .
H9B H -0.0599 0.6021 0.3147 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1325(3) 0.6067(4) 0.1104(3) 0.0425(14) Uani 1 1 d . . . . .
C23 C 0.1653(4) 0.5135(4) 0.1250(3) 0.0519(16) Uani 1 1 d . . . . .
H23 H 0.1667 0.4708 0.0913 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1957(3) 0.4843(4) 0.1885(3) 0.0484(15) Uani 1 1 d . . . . .
H24 H 0.2151 0.4202 0.1984 0.058 Uiso 1 1 calc R U . . .
C25 C 0.1979(4) 0.5475(4) 0.2370(3) 0.0484(15) Uani 1 1 d . . . . .
H25 H 0.2201 0.5289 0.2809 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1666(3) 0.6404(3) 0.2205(3) 0.0391(13) Uani 1 1 d . . . . .
C27 C 0.1670(4) 0.7110(4) 0.2695(3) 0.0451(14) Uani 1 1 d . . . . .
C28 C 0.0980(3) 0.9453(4) 0.2582(3) 0.0427(14) Uani 1 1 d . . . . .
C29 C 0.0954(4) 0.6400(4) 0.0420(3) 0.0515(16) Uani 1 1 d . . . . .
H29A H 0.0357 0.6544 0.0344 0.062 Uiso 1 1 calc R U . . .
H29B H 0.1232 0.7004 0.0358 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1826(4) 0.5779(4) -0.0160(3) 0.0539(16) Uani 1 1 d . . . . .
H30A H 0.2275 0.5682 0.0250 0.065 Uiso 1 1 calc R U . . .
H30B H 0.1887 0.6432 -0.0322 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1899(4) 0.5030(4) -0.0651(3) 0.0602(17) Uani 1 1 d . . . . .
H31A H 0.2446 0.5096 -0.0727 0.072 Uiso 1 1 calc R U . . .
H31B H 0.1867 0.4377 -0.0477 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0457(4) 0.5081(4) -0.1149(3) 0.0626(18) Uani 1 1 d . . . . .
H32A H 0.0384 0.4428 -0.0993 0.075 Uiso 1 1 calc R U . . .
H32B H 0.0013 0.5188 -0.1561 0.075 Uiso 1 1 calc R U . . .
C33 C 0.0379(4) 0.5820(4) -0.0658(3) 0.0529(16) Uani 1 1 d . . . . .
H33A H 0.0414 0.6475 -0.0827 0.063 Uiso 1 1 calc R U . . .
H33B H -0.0170 0.5752 -0.0586 0.063 Uiso 1 1 calc R U . . .
C34 C 0.0991(4) 1.0300(4) 0.3597(3) 0.0448(14) Uani 1 1 d . . . . .
C35 C 0.0975(4) 0.9511(4) 0.3998(3) 0.0454(14) Uani 1 1 d . . . . .
H35 H 0.0937 0.8878 0.3827 0.054 Uiso 1 1 calc R U . . .
C36 C 0.1013(4) 0.9637(4) 0.4620(3) 0.0449(14) Uani 1 1 d . . . . .
C37 C 0.1066(4) 1.0567(4) 0.4884(3) 0.0453(14) Uani 1 1 d . . . . .
C38 C 0.1089(4) 1.1371(4) 0.4499(3) 0.0442(14) Uani 1 1 d . . . . .
C39 C 0.1050(4) 1.1227(4) 0.3861(3) 0.0472(15) Uani 1 1 d . . . . .
H39 H 0.1062 1.1767 0.3597 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0977(4) 0.8786(4) 0.5054(3) 0.0534(16) Uani 1 1 d . . . . .
H40A H 0.1505 0.8740 0.5403 0.080 Uiso 1 1 calc R U . . .
H40B H 0.0884 0.8191 0.4800 0.080 Uiso 1 1 calc R U . . .
H40C H 0.0520 0.8880 0.5238 0.080 Uiso 1 1 calc R U . . .
C41 C 0.1158(4) 1.2372(4) 0.4776(3) 0.0520(16) Uani 1 1 d . . . . .
H41A H 0.1662 1.2418 0.5147 0.078 Uiso 1 1 calc R U . . .
H41B H 0.0669 1.2509 0.4915 0.078 Uiso 1 1 calc R U . . .
H41C H 0.1189 1.2839 0.4447 0.078 Uiso 1 1 calc R U . . .
C42 C 0.2000(4) 0.6932(4) 0.3404(3) 0.0540(16) Uani 1 1 d . . . . .
H42A H 0.2508 0.6544 0.3498 0.081 Uiso 1 1 calc R U . . .
H42B H 0.1581 0.6588 0.3548 0.081 Uiso 1 1 calc R U . . .
H42C H 0.2127 0.7549 0.3631 0.081 Uiso 1 1 calc R U . . .
N11 N 0.4539(4) 0.9417(5) 0.1862(3) 0.0322(16) Uani 0.65 1 d D . P A 2
O5 O 0.4389(4) 0.8763(6) 0.1592(3) 0.0647(19) Uani 0.65 1 d D . P A 2
O6 O 0.4120(5) 1.0105(6) 0.1695(3) 0.082(2) Uani 0.65 1 d D . P A 2
O7 O 0.5179(5) 0.9530(5) 0.2321(4) 0.076(2) Uani 0.65 1 d D . P A 2
N12 N 0.0861(13) 1.2516(11) 0.2128(13) 0.0593(18) Uani 0.35 1 d D U P B 1
O8 O 0.0758(8) 1.3404(8) 0.2069(6) 0.0625(19) Uani 0.35 1 d D U P B 1
O9 O 0.1481(8) 1.2117(8) 0.2043(7) 0.0625(19) Uani 0.35 1 d D U P B 1
O10 O 0.0350(17) 1.2004(17) 0.2288(14) 0.0625(19) Uani 0.35 1 d D U P B 1
C43 C 0.0939(10) 1.2472(9) 0.2126(10) 0.0593(18) Uani 0.65 1 d . . P C 2
H43A H 0.1006 1.2453 0.1694 0.089 Uiso 0.65 1 calc R U P C 2
H43B H 0.1453 1.2250 0.2443 0.089 Uiso 0.65 1 calc R U P C 2
H43C H 0.0820 1.3133 0.2227 0.089 Uiso 0.65 1 calc R U P C 2
O11 O 0.0273(9) 1.1866(9) 0.2143(7) 0.0625(19) Uani 0.65 1 d . . P C 2
H11 H -0.0139 1.2203 0.2147 0.094 Uiso 0.65 1 calc R U P C 2
C10 C -0.1291(5) 0.6832(4) 0.3588(4) 0.075(2) Uani 1 1 d . . . . .
H10A H -0.1832 0.6536 0.3351 0.091 Uiso 1 1 calc R U . . .
H10B H -0.1073 0.6496 0.4007 0.091 Uiso 1 1 calc R U . . .
C11 C -0.1737(5) 0.8295(5) 0.3072(3) 0.089(3) Uani 1 1 d . . . . .
H11A H -0.1830 0.8987 0.3134 0.106 Uiso 1 1 calc R U . . .
H11B H -0.2279 0.8003 0.2835 0.106 Uiso 1 1 calc R U . . .
C12 C -0.1157(5) 0.8193(4) 0.2686(3) 0.070(2) Uani 1 1 d . . . . .
H12A H -0.1390 0.8523 0.2267 0.084 Uiso 1 1 calc R U . . .
H12B H -0.0618 0.8499 0.2915 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2741(4) 0.9661(4) 0.0056(3) 0.0486(15) Uani 1 1 d . . . . .
C14 C 0.3448(4) 1.0198(4) 0.0072(3) 0.0523(16) Uani 1 1 d . . . . .
H14 H 0.3859 1.0333 0.0471 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3543(4) 1.0534(4) -0.0511(3) 0.0567(17) Uani 1 1 d . . . . .
C16 C 0.2950(4) 1.0341(4) -0.1079(3) 0.0536(16) Uani 1 1 d . . . . .
C17 C 0.2230(4) 0.9798(4) -0.1101(3) 0.0542(17) Uani 1 1 d . . . . .
C18 C 0.2149(4) 0.9463(4) -0.0530(3) 0.0506(16) Uani 1 1 d . . . . .
H18 H 0.1676 0.9086 -0.0536 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4333(4) 1.1084(4) -0.0480(3) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.4611 1.0776 -0.0763 0.110 Uiso 1 1 calc R U . . .
H19B H 0.4706 1.1082 -0.0035 0.110 Uiso 1 1 calc R U . . .
H19C H 0.4191 1.1749 -0.0620 0.110 Uiso 1 1 calc R U . . .
C20 C 0.1574(4) 0.9544(4) -0.1737(3) 0.0636(18) Uani 1 1 d . . . . .
H20A H 0.1171 1.0071 -0.1865 0.095 Uiso 1 1 calc R U . . .
H20B H 0.1285 0.8953 -0.1682 0.095 Uiso 1 1 calc R U . . .
H20C H 0.1846 0.9444 -0.2071 0.095 Uiso 1 1 calc R U . . .
C21 C -0.0311(4) 0.8829(4) -0.0401(3) 0.0479(15) Uani 1 1 d . . . . .
H21A H -0.0715 0.9354 -0.0454 0.072 Uiso 1 1 calc R U . . .
H21B H -0.0571 0.8289 -0.0680 0.072 Uiso 1 1 calc R U . . .
H21C H 0.0172 0.9055 -0.0521 0.072 Uiso 1 1 calc R U . . .
N6 N 0.1323(3) 0.6680(3) 0.1577(2) 0.0396(11) Uani 1 1 d . . . . .
N7 N 0.1341(3) 0.7945(3) 0.2445(2) 0.0375(11) Uani 1 1 d . . . . .
N8 N 0.1304(3) 0.8639(3) 0.2889(2) 0.0457(12) Uani 1 1 d . . . . .
N9 N 0.0889(3) 1.0222(3) 0.2930(2) 0.0476(12) Uani 1 1 d . . . . .
H90 H 0.0744 1.0759 0.2709 0.057 Uiso 1 1 calc R U . . .
N10 N 0.1033(3) 0.5696(3) -0.0051(2) 0.0456(12) 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
Fe N7 1.896(4) . ?
Fe N2 1.914(5) . ?
Fe N6 2.071(4) . ?
Fe N1 2.086(5) . ?
Fe S2 2.1996(14) . ?
Fe S1 2.2057(17) . ?
S1 C7 1.749(6) . ?
S2 C28 1.728(6) . ?
O1 C10 1.436(7) . ?
O1 C11 1.456(7) . ?
O2 C16 1.385(7) . ?
O2 H20 0.8400 . ?
O3 C32 1.414(7) . ?
O3 C31 1.444(7) . ?
O4 C37 1.355(6) . ?
O4 H4A 0.8400 . ?
N1 C1 1.372(6) . ?
N1 C5 1.382(7) . ?
N2 C6 1.307(7) . ?
N2 N3 1.380(6) . ?
N3 C7 1.317(7) . ?
N4 C7 1.352(7) . ?
N4 C13 1.413(7) . ?
N4 H40 0.8800 . ?
N5 C8 1.452(7) . ?
N5 C12 1.459(6) . ?
N5 C9 1.462(7) . ?
C1 C2 1.370(8) . ?
C1 C8 1.513(8) . ?
C2 C3 1.398(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(7) . ?
C6 C21 1.498(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.502(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C22 N6 1.337(6) . ?
C22 C23 1.406(7) . ?
C22 C29 1.502(7) . ?
C23 C24 1.381(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(7) . ?
C25 H25 0.9500 . ?
C26 N6 1.368(6) . ?
C26 C27 1.448(7) . ?
C27 N7 1.328(6) . ?
C27 C42 1.493(7) . ?
C28 N8 1.343(6) . ?
C28 N9 1.346(6) . ?
C29 N10 1.453(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N10 1.431(7) . ?
C30 C31 1.522(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.516(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N10 1.450(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.401(7) . ?
C34 C35 1.406(7) . ?
C34 N9 1.415(6) . ?
C35 C36 1.348(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(7) . ?
C36 C40 1.527(7) . ?
C37 C38 1.405(7) . ?
C38 C39 1.383(7) . ?
C38 C41 1.506(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N11 O5 1.069(7) . ?
N11 O6 1.178(8) . ?
N11 O7 1.238(8) . ?
N12 O10 1.246(13) . ?
N12 O9 1.246(13) . ?
N12 O8 1.247(13) . ?
C43 O11 1.413(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O11 H11 0.8400 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.477(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.388(8) . ?
C13 C14 1.397(8) . ?
C14 C15 1.407(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(8) . ?
C15 C19 1.518(8) . ?
C16 C17 1.417(8) . ?
C17 C18 1.373(8) . ?
C17 C20 1.527(8) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N7 N8 1.380(5) . ?
N9 H90 0.8800 . ?

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
N7 Fe N2 169.90(18) . . ?
N7 Fe N6 80.81(17) . . ?
N2 Fe N6 107.17(17) . . ?
N7 Fe N1 106.16(18) . . ?
N2 Fe N1 80.17(18) . . ?
N6 Fe N1 91.82(16) . . ?
N7 Fe S2 85.12(12) . . ?
N2 Fe S2 87.16(12) . . ?
N6 Fe S2 165.58(13) . . ?
N1 Fe S2 89.06(11) . . ?
N7 Fe S1 89.54(14) . . ?
N2 Fe S1 84.90(15) . . ?
N6 Fe S1 86.40(13) . . ?
N1 Fe S1 163.73(13) . . ?
S2 Fe S1 96.68(6) . . ?
C7 S1 Fe 95.9(2) . . ?
C28 S2 Fe 96.05(18) . . ?
C10 O1 C11 107.6(5) . . ?
C16 O2 H20 109.5 . . ?
C32 O3 C31 110.0(5) . . ?
C37 O4 H4A 109.5 . . ?
C1 N1 C5 116.5(5) . . ?
C1 N1 Fe 132.8(4) . . ?
C5 N1 Fe 110.4(3) . . ?
C6 N2 N3 116.1(5) . . ?
C6 N2 Fe 119.7(4) . . ?
N3 N2 Fe 123.7(4) . . ?
C7 N3 N2 111.4(5) . . ?
C7 N4 C13 128.7(5) . . ?
C7 N4 H40 115.7 . . ?
C13 N4 H40 115.7 . . ?
C8 N5 C12 110.2(5) . . ?
C8 N5 C9 110.0(5) . . ?
C12 N5 C9 107.9(5) . . ?
C2 C1 N1 122.6(6) . . ?
C2 C1 C8 119.8(5) . . ?
N1 C1 C8 117.6(5) . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 N1 122.8(5) . . ?
C4 C5 C6 122.1(5) . . ?
N1 C5 C6 115.1(5) . . ?
N2 C6 C5 114.2(5) . . ?
N2 C6 C21 124.2(5) . . ?
C5 C6 C21 121.5(5) . . ?
N3 C7 N4 121.1(5) . . ?
N3 C7 S1 123.3(4) . . ?
N4 C7 S1 115.6(5) . . ?
N5 C8 C1 112.0(5) . . ?
N5 C8 H8A 109.2 . . ?
C1 C8 H8A 109.2 . . ?
N5 C8 H8B 109.2 . . ?
C1 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N5 C9 C10 109.8(6) . . ?
N5 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N5 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N6 C22 C23 120.3(5) . . ?
N6 C22 C29 118.0(4) . . ?
C23 C22 C29 121.6(5) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
N6 C26 C25 121.8(5) . . ?
N6 C26 C27 116.9(5) . . ?
C25 C26 C27 121.3(5) . . ?
N7 C27 C26 112.5(5) . . ?
N7 C27 C42 123.0(5) . . ?
C26 C27 C42 124.5(5) . . ?
N8 C28 N9 119.2(5) . . ?
N8 C28 S2 124.0(4) . . ?
N9 C28 S2 116.8(4) . . ?
N10 C29 C22 113.2(4) . . ?
N10 C29 H29A 108.9 . . ?
C22 C29 H29A 108.9 . . ?
N10 C29 H29B 108.9 . . ?
C22 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
N10 C30 C31 109.9(5) . . ?
N10 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N10 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O3 C31 C30 111.0(5) . . ?
O3 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
O3 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
O3 C32 C33 111.0(5) . . ?
O3 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
O3 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N10 C33 C32 110.9(5) . . ?
N10 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
N10 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C39 C34 C35 118.3(5) . . ?
C39 C34 N9 117.6(5) . . ?
C35 C34 N9 124.0(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 C40 121.5(5) . . ?
C37 C36 C40 117.9(5) . . ?
O4 C37 C36 117.3(5) . . ?
O4 C37 C38 122.9(5) . . ?
C36 C37 C38 119.8(5) . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 C41 120.7(5) . . ?
C37 C38 C41 120.5(5) . . ?
C38 C39 C34 121.4(5) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 N11 O6 119.9(8) . . ?
O5 N11 O7 123.6(8) . . ?
O6 N11 O7 116.1(8) . . ?
O10 N12 O9 118.1(17) . . ?
O10 N12 O8 120.4(17) . . ?
O9 N12 O8 121.5(16) . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 O11 H11 109.5 . . ?
O1 C10 C9 110.6(5) . . ?
O1 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C12 111.5(6) . . ?
O1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 C11 110.2(5) . . ?
N5 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N5 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 120.0(6) . . ?
C18 C13 N4 124.5(6) . . ?
C14 C13 N4 115.4(6) . . ?
C13 C14 C15 118.9(6) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 C19 122.2(6) . . ?
C14 C15 C19 117.7(6) . . ?
C15 C16 O2 119.1(6) . . ?
C15 C16 C17 121.4(6) . . ?
O2 C16 C17 119.5(6) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 C20 119.9(6) . . ?
C16 C17 C20 122.0(6) . . ?
C17 C18 C13 121.5(6) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 H21A 109.5 . . ?
C6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N6 C26 119.5(4) . . ?
C22 N6 Fe 130.3(4) . . ?
C26 N6 Fe 109.7(3) . . ?
C27 N7 N8 115.2(4) . . ?
C27 N7 Fe 119.7(3) . . ?
N8 N7 Fe 125.1(3) . . ?
C28 N8 N7 109.7(4) . . ?
C28 N9 C34 129.8(5) . . ?
C28 N9 H90 115.1 . . ?
C34 N9 H90 115.1 . . ?
C30 N10 C33 109.2(5) . . ?
C30 N10 C29 110.7(4) . . ?
C33 N10 C29 110.9(4) . . ?

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
C6 N2 N3 C7 178.9(4) . . . . ?
Fe N2 N3 C7 6.6(5) . . . . ?
C5 N1 C1 C2 -0.8(7) . . . . ?
Fe N1 C1 C2 171.8(4) . . . . ?
C5 N1 C1 C8 -180.0(4) . . . . ?
Fe N1 C1 C8 -7.3(7) . . . . ?
N1 C1 C2 C3 -0.2(8) . . . . ?
C8 C1 C2 C3 179.0(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 N1 -0.6(7) . . . . ?
C3 C4 C5 C6 -177.9(5) . . . . ?
C1 N1 C5 C4 1.2(7) . . . . ?
Fe N1 C5 C4 -173.0(4) . . . . ?
C1 N1 C5 C6 178.6(4) . . . . ?
Fe N1 C5 C6 4.4(5) . . . . ?
N3 N2 C6 C5 -177.7(4) . . . . ?
Fe N2 C6 C5 -5.0(6) . . . . ?
N3 N2 C6 C21 5.3(7) . . . . ?
Fe N2 C6 C21 178.0(4) . . . . ?
C4 C5 C6 N2 177.4(4) . . . . ?
N1 C5 C6 N2 -0.1(6) . . . . ?
C4 C5 C6 C21 -5.5(7) . . . . ?
N1 C5 C6 C21 177.0(4) . . . . ?
N2 N3 C7 N4 -178.6(4) . . . . ?
N2 N3 C7 S1 0.9(6) . . . . ?
C13 N4 C7 N3 -8.0(8) . . . . ?
C13 N4 C7 S1 172.5(4) . . . . ?
Fe S1 C7 N3 -5.9(4) . . . . ?
Fe S1 C7 N4 173.6(3) . . . . ?
C12 N5 C8 C1 -69.1(7) . . . . ?
C9 N5 C8 C1 172.0(5) . . . . ?
C2 C1 C8 N5 -28.9(7) . . . . ?
N1 C1 C8 N5 150.3(4) . . . . ?
C8 N5 C9 C10 179.2(5) . . . . ?
C12 N5 C9 C10 59.0(7) . . . . ?
N6 C22 C23 C24 1.6(9) . . . . ?
C29 C22 C23 C24 -177.3(5) . . . . ?
C22 C23 C24 C25 -3.5(9) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C25 C26 N6 1.9(8) . . . . ?
C24 C25 C26 C27 180.0(5) . . . . ?
N6 C26 C27 N7 -1.2(7) . . . . ?
C25 C26 C27 N7 -179.4(5) . . . . ?
N6 C26 C27 C42 178.5(5) . . . . ?
C25 C26 C27 C42 0.3(9) . . . . ?
Fe S2 C28 N8 0.8(5) . . . . ?
Fe S2 C28 N9 179.9(4) . . . . ?
N6 C22 C29 N10 176.7(5) . . . . ?
C23 C22 C29 N10 -4.4(8) . . . . ?
C32 O3 C31 C30 -57.3(6) . . . . ?
N10 C30 C31 O3 58.6(7) . . . . ?
C31 O3 C32 C33 56.7(6) . . . . ?
O3 C32 C33 N10 -57.9(7) . . . . ?
C39 C34 C35 C36 0.2(9) . . . . ?
N9 C34 C35 C36 -174.9(5) . . . . ?
C34 C35 C36 C37 0.3(9) . . . . ?
C34 C35 C36 C40 178.7(5) . . . . ?
C35 C36 C37 O4 179.7(5) . . . . ?
C40 C36 C37 O4 1.2(8) . . . . ?
C35 C36 C37 C38 -0.7(9) . . . . ?
C40 C36 C37 C38 -179.2(5) . . . . ?
O4 C37 C38 C39 -179.7(5) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
O4 C37 C38 C41 0.4(9) . . . . ?
C36 C37 C38 C41 -179.2(5) . . . . ?
C37 C38 C39 C34 -0.3(9) . . . . ?
C41 C38 C39 C34 179.6(5) . . . . ?
C35 C34 C39 C38 -0.2(9) . . . . ?
N9 C34 C39 C38 175.3(5) . . . . ?
C11 O1 C10 C9 59.5(8) . . . . ?
N5 C9 C10 O1 -61.3(8) . . . . ?
C10 O1 C11 C12 -59.4(8) . . . . ?
C8 N5 C12 C11 -178.8(6) . . . . ?
C9 N5 C12 C11 -58.7(7) . . . . ?
O1 C11 C12 N5 60.3(8) . . . . ?
C7 N4 C13 C18 -16.4(8) . . . . ?
C7 N4 C13 C14 167.4(5) . . . . ?
C18 C13 C14 C15 0.5(8) . . . . ?
N4 C13 C14 C15 176.9(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C13 C14 C15 C19 -177.8(5) . . . . ?
C14 C15 C16 O2 177.8(5) . . . . ?
C19 C15 C16 O2 -4.1(9) . . . . ?
C14 C15 C16 C17 -0.3(9) . . . . ?
C19 C15 C16 C17 177.8(5) . . . . ?
C15 C16 C17 C18 -0.5(8) . . . . ?
O2 C16 C17 C18 -178.6(5) . . . . ?
C15 C16 C17 C20 -177.7(5) . . . . ?
O2 C16 C17 C20 4.2(8) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
C20 C17 C18 C13 178.6(5) . . . . ?
C14 C13 C18 C17 -1.4(8) . . . . ?
N4 C13 C18 C17 -177.4(5) . . . . ?
C23 C22 N6 C26 2.0(8) . . . . ?
C29 C22 N6 C26 -179.1(5) . . . . ?
C23 C22 N6 Fe 173.6(4) . . . . ?
C29 C22 N6 Fe -7.5(8) . . . . ?
C25 C26 N6 C22 -3.8(8) . . . . ?
C27 C26 N6 C22 178.0(5) . . . . ?
C25 C26 N6 Fe -177.0(4) . . . . ?
C27 C26 N6 Fe 4.8(6) . . . . ?
C26 C27 N7 N8 178.1(4) . . . . ?
C42 C27 N7 N8 -1.6(8) . . . . ?
C26 C27 N7 Fe -3.8(6) . . . . ?
C42 C27 N7 Fe 176.5(4) . . . . ?
N2 Fe N7 C27 -137.8(10) . . . . ?
N6 Fe N7 C27 5.1(4) . . . . ?
N1 Fe N7 C27 94.4(4) . . . . ?
S2 Fe N7 C27 -178.0(4) . . . . ?
S1 Fe N7 C27 -81.3(4) . . . . ?
N2 Fe N7 N8 40.1(13) . . . . ?
N6 Fe N7 N8 -177.0(4) . . . . ?
N1 Fe N7 N8 -87.8(4) . . . . ?
S2 Fe N7 N8 -0.2(4) . . . . ?
S1 Fe N7 N8 96.5(4) . . . . ?
N9 C28 N8 N7 179.9(5) . . . . ?
S2 C28 N8 N7 -0.9(6) . . . . ?
C27 N7 N8 C28 178.6(5) . . . . ?
Fe N7 N8 C28 0.7(6) . . . . ?
N8 C28 N9 C34 -8.8(9) . . . . ?
S2 C28 N9 C34 172.1(4) . . . . ?
C39 C34 N9 C28 165.3(6) . . . . ?
C35 C34 N9 C28 -19.6(9) . . . . ?
C31 C30 N10 C33 -58.2(6) . . . . ?
C31 C30 N10 C29 179.5(5) . . . . ?
C32 C33 N10 C30 58.2(6) . . . . ?
C32 C33 N10 C29 -179.6(5) . . . . ?
C22 C29 N10 C30 -84.8(6) . . . . ?
C22 C29 N10 C33 153.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O1 0.84 1.93 2.682(5) 148.8 3_576
N4 H40 N11 0.88 2.50 3.385(9) 178.2 .
N4 H40 O5 0.88 2.22 3.031(9) 153.2 .
N4 H40 O6 0.88 2.13 2.946(9) 153.4 .
C8 H8B N7 0.99 2.24 3.131(8) 149.4 .
C8 H8B N8 0.99 2.61 3.593(8) 172.3 .
C9 H9B O7 0.99 2.50 3.445(9) 158.9 2_545
C25 H25 S1 0.95 2.91 3.615(6) 132.0 2_545
C29 H29B N2 0.99 2.42 3.027(6) 118.8 .
C29 H29B N3 0.99 2.68 3.567(7) 149.5 .
C31 H31A O4 0.99 2.47 3.404(8) 156.7 2_545
C32 H32B O7 0.99 2.56 3.266(10) 127.8 4_575
C32 H32B O8 0.99 2.42 3.185(13) 133.6 3_575
C35 H35 N8 0.95 2.33 2.901(7) 118.1 .
C42 H42A O9 0.98 2.48 3.014(14) 114.1 2_545
C42 H42B O6 0.98 2.35 3.132(10) 135.8 2_545
C43 H43B S1 0.98 2.98 3.66(2) 127.7 2
C14 H14 O6 0.95 2.58 3.368(10) 140.0 .
C18 H18 N3 0.95 2.31 2.895(8) 119.2 .
C21 H21A N3 0.98 2.60 3.541(7) 159.9 3_575
N9 H90 O10 0.88 1.98 2.85(3) 173.1 .
N9 H90 O11 0.88 1.98 2.854(16) 171.8 .

_refine_diff_density_max         0.529
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.099

_shelxl_version_number           2014-3


