# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_fm667s
_database_code_depnum_ccdc_archive 'CCDC 2091237'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;RUB, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_fm667s              
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3C      .     Please Check
RESPONSE: Disordered solvent molecules were treated using a solvent mask from Olex. Thus, the specific acceptor atom is not modelled explicitly.
;
# Added during the CSD deposition process: Monday 21 June 2021 10:35 AM
# end Validation Reply Form

_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C37 H55 Cl Cu2 N5 O S3, Cl, B F4, 2(C H4 O), C2 H3 N'
_chemical_formula_sum            'C41 H66 B Cl2 Cu2 F4 N6 O3 S3'
_chemical_formula_weight         1071.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N S Cu B Br F'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.53744(19)
_cell_length_b                   17.36252(16)
_cell_length_c                   30.7787(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9906.34(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30400
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      74.5910
_cell_measurement_theta_min      3.7020
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.588
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4472
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            94577
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.719
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -49.00   1.00    5.00    --  -42.65-161.00 108.00   70
  2  ω   -123.00  -2.00   1.00    5.00    --  -42.65 -19.00 150.00  121
  3  ω   -123.00  -2.00   1.00    5.00    --  -42.65 -19.00-150.00  121
  4  ω     83.00 158.00   1.00   15.00    --  108.66  45.00-180.00   75
  5  ω     32.00 137.00   1.00   15.00    --  108.66 -30.00 -90.00  105
  6  ω     83.00 158.00   1.00   15.00    --  108.66  45.00-120.00   75
  7  ω     26.00 108.00   1.00   15.00    --  108.66 -94.00-180.00   82
  8  ω     83.00 158.00   1.00   15.00    --  108.66  45.00 150.00   75
  9  ω     56.00 158.00   1.00   15.00    --  108.66  15.00 120.00  102
 10  ω     36.00 134.00   1.00   15.00    --  108.66 -45.00 150.00   98
 11  ω    -99.00  -2.00   1.00    5.00    --  -42.65 125.00  60.00   97
 12  ω   -119.00 -10.00   1.00    5.00    --  -42.65 -77.00 120.00  109
 13  ω   -115.00 -15.00   1.00    5.00    --  -42.65 -57.00   0.00  100
 14  ω     83.00 158.00   1.00   15.00    --  108.66  45.00   0.00   75
 15  ω     33.00 141.00   1.00   15.00    --  108.66 -77.00   0.00  108
 16  ω     26.00 108.00   1.00   15.00    --  108.66 -94.00 -60.00   82
 17  ω     80.00 122.00   1.00   15.00    --  108.66  61.00 -90.00   42
 18  ω     80.00 158.00   1.00   15.00    --  108.66  61.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231770000
_diffrn_orient_matrix_UB_12      -0.0709684000
_diffrn_orient_matrix_UB_13      0.0266082000
_diffrn_orient_matrix_UB_21      -0.0278961000
_diffrn_orient_matrix_UB_22      -0.0387757000
_diffrn_orient_matrix_UB_23      -0.0417717000
_diffrn_orient_matrix_UB_31      0.0747805000
_diffrn_orient_matrix_UB_32      -0.0364456000
_diffrn_orient_matrix_UB_33      -0.0073459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8606
_reflns_number_total             10090
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         10090
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+9.4979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 Cu2-H1
 2.532506 with sigma of 0.02
 C48-H1
 1.874849 with sigma of 0.02
 C38-O3 \\sim C38-O3A
 with sigma of 0.02
2. Others
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(O3A)=Sof(H3AA)=1-FVAR(1)
 Sof(O3)=Sof(H3C)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C17(H17), C18(H18), C20(H20), C21(H21),
 C29(H29), C30(H30), C32(H32), C33(H33)
3.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C38(H38A,H38B,
 H38C), C38(H38D,H38E,H38F)
3.e Idealised tetrahedral OH refined as rotating group:
 O2(H2C), O3(H3C), O3A(H3AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44056(2) 0.59980(2) 0.82183(2) 0.02618(9) Uani 1 1 d . . . . .
Cu2 Cu 0.47063(2) 0.69956(2) 0.61311(2) 0.02431(8) Uani 1 1 d D . . . .
Cl1 Cl 0.51021(3) 0.82408(3) 0.61063(2) 0.03657(14) Uani 1 1 d . . . . .
Cl2 Cl 0.23418(3) 0.58891(3) 0.59650(2) 0.03551(13) Uani 1 1 d . . . . .
S1 S 0.33401(3) 0.53754(3) 0.82284(2) 0.02993(12) Uani 1 1 d . . . . .
S2 S 0.54837(3) 0.54047(3) 0.81731(2) 0.02501(11) Uani 1 1 d . . . . .
S3 S 0.44162(3) 0.73017(3) 0.82212(2) 0.02888(12) Uani 1 1 d . . . . .
F1 F 0.65854(8) 0.50993(8) 0.57324(5) 0.0401(3) Uani 1 1 d . . . . .
F2 F 0.56930(8) 0.48338(9) 0.62115(5) 0.0430(4) Uani 1 1 d . . . . .
F3 F 0.67710(9) 0.42067(9) 0.62567(5) 0.0479(4) Uani 1 1 d . . . . .
F4 F 0.59941(10) 0.39544(9) 0.56990(5) 0.0502(4) Uani 1 1 d . . . . .
O1 O 0.44225(9) 0.61459(9) 0.65406(5) 0.0297(3) Uani 1 1 d D . . . .
H1 H 0.4297(16) 0.5717(8) 0.6438(5) 0.045 Uiso 1 1 d D U . . .
O2 O 0.14029(10) 0.73639(10) 0.59422(6) 0.0363(4) Uani 1 1 d . . . . .
H2C H 0.164110 0.696786 0.596436 0.044 Uiso 1 1 calc R U . . .
N1 N 0.44554(10) 0.59797(11) 0.89226(7) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.36643(10) 0.72737(10) 0.60198(6) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.339266 0.680733 0.609335 0.031 Uiso 1 1 calc R U . . .
N3 N 0.57052(9) 0.65721(10) 0.60287(6) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.568401 0.601937 0.609183 0.028 Uiso 1 1 calc R U . . .
N4 N 0.39261(10) 0.49600(10) 0.60920(6) 0.0239(4) Uani 1 1 d . . . . .
H4 H 0.3508(16) 0.5111(16) 0.6106(8) 0.029 Uiso 1 1 d . U . . .
N5 N 0.44997(10) 0.63468(10) 0.54890(6) 0.0246(4) Uani 1 1 d . . . . .
N6 N 0.76498(15) 0.74203(19) 0.55260(10) 0.0626(7) Uani 1 1 d . . . . .
C1 C 0.52074(12) 0.57888(13) 0.90450(8) 0.0310(5) Uani 1 1 d . . . . .
H1A H 0.521442 0.560259 0.934209 0.037 Uiso 1 1 calc R U . . .
H1B H 0.549801 0.625289 0.903273 0.037 Uiso 1 1 calc R U . . .
C2 C 0.55406(12) 0.51811(13) 0.87493(8) 0.0299(5) Uani 1 1 d . . . . .
H2A H 0.530078 0.469319 0.880122 0.036 Uiso 1 1 calc R U . . .
H2B H 0.604431 0.511844 0.882705 0.036 Uiso 1 1 calc R U . . .
C3 C 0.61720(12) 0.61497(12) 0.81110(8) 0.0273(4) Uani 1 1 d . . . . .
H3A H 0.604318 0.660136 0.827950 0.033 Uiso 1 1 calc R U . . .
H3B H 0.663444 0.596132 0.821336 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62172(11) 0.63513(12) 0.76368(7) 0.0243(4) Uani 1 1 d . . . . .
C5 C 0.60231(12) 0.70804(12) 0.74862(8) 0.0261(4) Uani 1 1 d . . . . .
H5 H 0.586721 0.745365 0.768148 0.031 Uiso 1 1 calc R U . . .
C6 C 0.60617(11) 0.72517(12) 0.70453(7) 0.0263(4) Uani 1 1 d . . . . .
H6 H 0.592868 0.773875 0.694838 0.032 Uiso 1 1 calc R U . . .
C7 C 0.62963(11) 0.67049(12) 0.67479(7) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.64958(12) 0.59765(12) 0.68986(8) 0.0268(4) Uani 1 1 d . . . . .
H8 H 0.665753 0.560568 0.670355 0.032 Uiso 1 1 calc R U . . .
C9 C 0.64538(11) 0.58040(12) 0.73376(8) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.658531 0.531614 0.743391 0.032 Uiso 1 1 calc R U . . .
C10 C 0.63400(11) 0.68837(13) 0.62681(7) 0.0270(4) Uani 1 1 d . . . . .
H10A H 0.636295 0.743721 0.622782 0.032 Uiso 1 1 calc R U . . .
H10B H 0.677809 0.666188 0.614958 0.032 Uiso 1 1 calc R U . . .
C11 C 0.58080(12) 0.66493(12) 0.55517(7) 0.0269(4) Uani 1 1 d . . . . .
H11A H 0.628339 0.646475 0.547091 0.032 Uiso 1 1 calc R U . . .
H11B H 0.577114 0.718651 0.546801 0.032 Uiso 1 1 calc R U . . .
C12 C 0.52316(12) 0.61800(13) 0.53184(7) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.524576 0.629653 0.501030 0.033 Uiso 1 1 calc R U . . .
H12B H 0.533437 0.563582 0.535390 0.033 Uiso 1 1 calc R U . . .
C13 C 0.42514(15) 0.67548(14) 0.90786(9) 0.0383(6) Uani 1 1 d . . . . .
H13A H 0.441257 0.681475 0.937652 0.046 Uiso 1 1 calc R U . . .
H13B H 0.372983 0.679986 0.907617 0.046 Uiso 1 1 calc R U . . .
C14 C 0.45719(14) 0.73973(14) 0.88042(9) 0.0376(6) Uani 1 1 d . . . . .
H14A H 0.508788 0.741540 0.885547 0.045 Uiso 1 1 calc R U . . .
H14B H 0.437042 0.788381 0.890053 0.045 Uiso 1 1 calc R U . . .
C15 C 0.34918(12) 0.76445(13) 0.81383(8) 0.0315(5) Uani 1 1 d . . . . .
H15A H 0.314710 0.727849 0.825487 0.038 Uiso 1 1 calc R U . . .
H15B H 0.342021 0.813735 0.828028 0.038 Uiso 1 1 calc R U . . .
C16 C 0.34015(11) 0.77222(12) 0.76546(8) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.29792(12) 0.72108(13) 0.74158(8) 0.0305(5) Uani 1 1 d . . . . .
H17 H 0.272220 0.682673 0.755860 0.037 Uiso 1 1 calc R U . . .
C18 C 0.29384(12) 0.72692(13) 0.69666(8) 0.0302(5) Uani 1 1 d . . . . .
H18 H 0.264645 0.692937 0.681286 0.036 Uiso 1 1 calc R U . . .
C19 C 0.33283(11) 0.78296(12) 0.67421(8) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.37468(12) 0.83424(12) 0.69821(8) 0.0304(5) Uani 1 1 d . . . . .
H20 H 0.400733 0.872368 0.683922 0.037 Uiso 1 1 calc R U . . .
C21 C 0.37800(13) 0.82919(12) 0.74307(8) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.405901 0.864313 0.758499 0.038 Uiso 1 1 calc R U . . .
C22 C 0.32871(12) 0.79065(12) 0.62566(8) 0.0287(5) Uani 1 1 d . . . . .
H22A H 0.278417 0.791262 0.616972 0.034 Uiso 1 1 calc R U . . .
H22B H 0.349839 0.839516 0.617204 0.034 Uiso 1 1 calc R U . . .
C23 C 0.35637(13) 0.73688(13) 0.55398(8) 0.0305(5) Uani 1 1 d . . . . .
H23A H 0.350247 0.791093 0.547319 0.037 Uiso 1 1 calc R U . . .
H23B H 0.312906 0.710101 0.545051 0.037 Uiso 1 1 calc R U . . .
C24 C 0.42062(13) 0.70536(12) 0.52848(8) 0.0295(5) Uani 1 1 d . . . . .
H24A H 0.405637 0.693848 0.498988 0.035 Uiso 1 1 calc R U . . .
H24B H 0.458127 0.744245 0.527133 0.035 Uiso 1 1 calc R U . . .
C25 C 0.39430(13) 0.53777(15) 0.90679(9) 0.0363(5) Uani 1 1 d . . . . .
H25A H 0.384713 0.544230 0.937561 0.044 Uiso 1 1 calc R U . . .
H25B H 0.415951 0.487446 0.902648 0.044 Uiso 1 1 calc R U . . .
C26 C 0.32308(13) 0.54176(16) 0.88162(9) 0.0397(6) Uani 1 1 d . . . . .
H26A H 0.298563 0.589297 0.889097 0.048 Uiso 1 1 calc R U . . .
H26B H 0.292546 0.499370 0.890745 0.048 Uiso 1 1 calc R U . . .
C27 C 0.34711(13) 0.43414(13) 0.81362(8) 0.0316(5) Uani 1 1 d . . . . .
H27A H 0.388089 0.415538 0.830174 0.038 Uiso 1 1 calc R U . . .
H27B H 0.304577 0.405631 0.822469 0.038 Uiso 1 1 calc R U . . .
C28 C 0.36029(12) 0.42417(11) 0.76590(8) 0.0261(4) Uani 1 1 d . . . . .
C29 C 0.30306(12) 0.42545(13) 0.73655(8) 0.0306(5) Uani 1 1 d . . . . .
H29 H 0.255988 0.428640 0.746843 0.037 Uiso 1 1 calc R U . . .
C30 C 0.31550(12) 0.42202(13) 0.69227(8) 0.0305(5) Uani 1 1 d . . . . .
H30 H 0.276617 0.422683 0.673183 0.037 Uiso 1 1 calc R U . . .
C31 C 0.38523(12) 0.41761(11) 0.67590(7) 0.0262(4) Uani 1 1 d . . . . .
C32 C 0.44233(12) 0.41463(12) 0.70532(8) 0.0274(4) Uani 1 1 d . . . . .
H32 H 0.489328 0.410434 0.695016 0.033 Uiso 1 1 calc R U . . .
C33 C 0.43010(12) 0.41781(11) 0.74959(8) 0.0271(4) Uani 1 1 d . . . . .
H33 H 0.468918 0.415685 0.768694 0.033 Uiso 1 1 calc R U . . .
C34 C 0.39932(13) 0.41759(12) 0.62775(8) 0.0285(5) Uani 1 1 d . . . . .
H34A H 0.447488 0.398060 0.622263 0.034 Uiso 1 1 calc R U . . .
H34B H 0.365196 0.383543 0.613534 0.034 Uiso 1 1 calc R U . . .
C35 C 0.41455(12) 0.49486(12) 0.56323(7) 0.0266(4) Uani 1 1 d . . . . .
H35A H 0.388978 0.453518 0.548663 0.032 Uiso 1 1 calc R U . . .
H35B H 0.465681 0.483265 0.561711 0.032 Uiso 1 1 calc R U . . .
C36 C 0.40061(12) 0.56957(12) 0.53876(7) 0.0265(4) Uani 1 1 d . . . . .
H36A H 0.403691 0.558984 0.507867 0.032 Uiso 1 1 calc R U . . .
H36B H 0.351596 0.585922 0.544808 0.032 Uiso 1 1 calc R U . . .
C37 C 0.12537(16) 0.75075(16) 0.54988(9) 0.0424(6) Uani 1 1 d . . . . .
H37A H 0.168818 0.766524 0.535431 0.064 Uiso 1 1 calc R U . . .
H37B H 0.089901 0.790822 0.547566 0.064 Uiso 1 1 calc R U . . .
H37C H 0.107270 0.704636 0.536564 0.064 Uiso 1 1 calc R U . . .
C39 C 0.7142(2) 0.8755(2) 0.53483(14) 0.0716(10) Uani 1 1 d . . . . .
H39A H 0.714551 0.881841 0.503846 0.107 Uiso 1 1 calc R U . . .
H39B H 0.743248 0.914978 0.547961 0.107 Uiso 1 1 calc R U . . .
H39C H 0.665637 0.879410 0.545373 0.107 Uiso 1 1 calc R U . . .
C40 C 0.74304(16) 0.80139(17) 0.54576(9) 0.0443(6) Uani 1 1 d . . . . .
C48 C 0.44610(12) 0.61058(12) 0.70021(7) 0.0276(4) Uani 1 1 d D . . . .
H48A H 0.489559 0.584426 0.708596 0.041 Uiso 1 1 calc R U . . .
H48B H 0.405107 0.582864 0.711112 0.041 Uiso 1 1 calc R U . . .
H48C H 0.446246 0.661734 0.712047 0.041 Uiso 1 1 calc R U . . .
B1 B 0.62517(14) 0.45216(13) 0.59739(8) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.17103(17) 0.4665(2) 0.52995(13) 0.0689(12) Uani 0.703(5) 1 d D . P A 1
H3C H 0.134995 0.440222 0.525540 0.103 Uiso 0.703(5) 1 calc R U P A 1
C38 C 0.23145(19) 0.4282(2) 0.51427(11) 0.0576(8) Uani 1 1 d D . . . .
H38A H 0.231935 0.430651 0.483108 0.086 Uiso 0.703(5) 1 calc R U P A 1
H38B H 0.229947 0.375310 0.523336 0.086 Uiso 0.703(5) 1 calc R U P A 1
H38C H 0.274222 0.452141 0.525519 0.086 Uiso 0.703(5) 1 calc R U P A 1
H38D H 0.229607 0.377249 0.502189 0.086 Uiso 0.297(5) 1 calc R U P A 2
H38E H 0.272950 0.454760 0.503158 0.086 Uiso 0.297(5) 1 calc R U P A 2
H38F H 0.188557 0.455838 0.506378 0.086 Uiso 0.297(5) 1 calc R U P A 2
O3A O 0.2360(4) 0.4236(4) 0.5578(2) 0.049(2) Uani 0.297(5) 1 d D . P A 2
H3AA H 0.217973 0.462177 0.568655 0.074 Uiso 0.297(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.2520(6) . ?
Cu1 S2 2.2526(6) . ?
Cu1 S3 2.2637(6) . ?
Cu1 N1 2.170(2) . ?
Cu2 Cl1 2.2842(6) . ?
Cu2 O1 2.0106(16) . ?
Cu2 N2 2.0203(18) . ?
Cu2 N3 2.0171(18) . ?
Cu2 N5 2.3069(18) . ?
S1 C26 1.822(3) . ?
S1 C27 1.834(2) . ?
S2 C2 1.819(2) . ?
S2 C3 1.827(2) . ?
S3 C14 1.825(3) . ?
S3 C15 1.832(2) . ?
F1 B1 1.393(3) . ?
F2 B1 1.379(3) . ?
F3 B1 1.408(3) . ?
F4 B1 1.383(3) . ?
O1 H1 0.842(9) . ?
O1 C48 1.424(3) . ?
O2 H2C 0.8200 . ?
O2 C37 1.414(3) . ?
N1 C1 1.482(3) . ?
N1 C13 1.478(3) . ?
N1 C25 1.481(3) . ?
N2 H2 0.9800 . ?
N2 C22 1.492(3) . ?
N2 C23 1.498(3) . ?
N3 H3 0.9800 . ?
N3 C10 1.490(3) . ?
N3 C11 1.487(3) . ?
N4 H4 0.82(3) . ?
N4 C34 1.482(3) . ?
N4 C35 1.472(3) . ?
N5 C12 1.483(3) . ?
N5 C24 1.482(3) . ?
N5 C36 1.487(3) . ?
N6 C40 1.128(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.524(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.503(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.394(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(3) . ?
C7 C8 1.397(3) . ?
C7 C10 1.511(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.504(3) . ?
C16 C17 1.393(3) . ?
C16 C21 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.395(3) . ?
C19 C20 1.393(3) . ?
C19 C22 1.502(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.528(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.532(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.499(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.392(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(3) . ?
C31 C32 1.394(3) . ?
C31 C34 1.505(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(3) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.522(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 C40 1.434(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O3 H3C 0.8200 . ?
O3 C38 1.389(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 H38D 0.9600 . ?
C38 H38E 0.9600 . ?
C38 H38F 0.9600 . ?
C38 O3A 1.344(7) . ?
O3A H3AA 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S2 124.02(2) . . ?
S1 Cu1 S3 119.18(2) . . ?
S2 Cu1 S3 116.74(2) . . ?
N1 Cu1 S1 90.94(5) . . ?
N1 Cu1 S2 90.99(5) . . ?
N1 Cu1 S3 90.58(5) . . ?
Cl1 Cu2 N5 119.14(5) . . ?
O1 Cu2 Cl1 143.08(5) . . ?
O1 Cu2 N2 91.80(7) . . ?
O1 Cu2 N3 94.05(7) . . ?
O1 Cu2 N5 97.78(6) . . ?
N2 Cu2 Cl1 94.31(5) . . ?
N2 Cu2 N5 79.20(7) . . ?
N3 Cu2 Cl1 92.58(5) . . ?
N3 Cu2 N2 159.77(8) . . ?
N3 Cu2 N5 80.83(7) . . ?
C26 S1 Cu1 95.28(8) . . ?
C26 S1 C27 101.99(12) . . ?
C27 S1 Cu1 110.59(8) . . ?
C2 S2 Cu1 95.10(7) . . ?
C2 S2 C3 102.27(11) . . ?
C3 S2 Cu1 107.59(8) . . ?
C14 S3 Cu1 95.52(8) . . ?
C14 S3 C15 104.80(12) . . ?
C15 S3 Cu1 108.44(8) . . ?
Cu2 O1 H1 119.0(12) . . ?
C48 O1 Cu2 130.40(13) . . ?
C48 O1 H1 110.3(12) . . ?
C37 O2 H2C 109.5 . . ?
C1 N1 Cu1 107.28(14) . . ?
C13 N1 Cu1 107.48(15) . . ?
C13 N1 C1 111.22(19) . . ?
C13 N1 C25 112.36(19) . . ?
C25 N1 Cu1 106.54(15) . . ?
C25 N1 C1 111.63(19) . . ?
Cu2 N2 H2 104.8 . . ?
C22 N2 Cu2 122.76(14) . . ?
C22 N2 H2 104.8 . . ?
C22 N2 C23 109.99(17) . . ?
C23 N2 Cu2 108.22(14) . . ?
C23 N2 H2 104.8 . . ?
Cu2 N3 H3 106.8 . . ?
C10 N3 Cu2 121.02(13) . . ?
C10 N3 H3 106.8 . . ?
C11 N3 Cu2 103.84(13) . . ?
C11 N3 H3 106.8 . . ?
C11 N3 C10 110.76(17) . . ?
C34 N4 H4 110.6(19) . . ?
C35 N4 H4 108.5(18) . . ?
C35 N4 C34 109.56(17) . . ?
C12 N5 Cu2 104.28(13) . . ?
C12 N5 C36 109.87(16) . . ?
C24 N5 Cu2 91.14(12) . . ?
C24 N5 C12 110.32(17) . . ?
C24 N5 C36 108.33(17) . . ?
C36 N5 Cu2 130.77(14) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.61(19) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
S2 C2 H2A 108.7 . . ?
S2 C2 H2B 108.7 . . ?
C1 C2 S2 114.27(16) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
S2 C3 H3A 110.2 . . ?
S2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 S2 107.77(15) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C5 C4 C3 121.3(2) . . ?
C9 C4 C3 120.02(19) . . ?
C9 C4 C5 118.7(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.9(2) . . ?
C6 C7 C10 121.4(2) . . ?
C8 C7 C10 119.76(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
N3 C10 C7 111.49(17) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C7 C10 H10A 109.3 . . ?
C7 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
N3 C11 C12 109.10(17) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
N5 C12 C11 111.73(17) . . ?
N5 C12 H12A 109.3 . . ?
N5 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
N1 C13 C14 112.8(2) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
S3 C14 H14A 108.6 . . ?
S3 C14 H14B 108.6 . . ?
C13 C14 S3 114.69(17) . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
S3 C15 H15A 110.6 . . ?
S3 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 S3 105.74(15) . . ?
C16 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 C21 118.3(2) . . ?
C21 C16 C15 119.8(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C22 121.9(2) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C22 119.9(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
N2 C22 C19 113.36(17) . . ?
N2 C22 H22A 108.9 . . ?
N2 C22 H22B 108.9 . . ?
C19 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N2 C23 H23A 109.3 . . ?
N2 C23 H23B 109.3 . . ?
N2 C23 C24 111.72(18) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N5 C24 C23 111.40(18) . . ?
N5 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N1 C25 H25A 109.3 . . ?
N1 C25 H25B 109.3 . . ?
N1 C25 C26 111.6(2) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
S1 C26 H26A 108.8 . . ?
S1 C26 H26B 108.8 . . ?
C25 C26 S1 113.86(17) . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
S1 C27 H27A 110.4 . . ?
S1 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 S1 106.63(15) . . ?
C28 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C29 C28 C27 120.6(2) . . ?
C33 C28 C27 120.9(2) . . ?
C33 C28 C29 118.4(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 118.2(2) . . ?
C30 C31 C34 121.2(2) . . ?
C32 C31 C34 120.5(2) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
N4 C34 C31 111.39(17) . . ?
N4 C34 H34A 109.3 . . ?
N4 C34 H34B 109.3 . . ?
C31 C34 H34A 109.3 . . ?
C31 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N4 C35 H35A 108.6 . . ?
N4 C35 H35B 108.6 . . ?
N4 C35 C36 114.65(17) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N5 C36 C35 116.07(18) . . ?
N5 C36 H36A 108.3 . . ?
N5 C36 H36B 108.3 . . ?
C35 C36 H36A 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N6 C40 C39 177.0(4) . . ?
O1 C48 H48A 109.5 . . ?
O1 C48 H48B 109.5 . . ?
O1 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F1 B1 F3 107.81(19) . . ?
F2 B1 F1 109.47(19) . . ?
F2 B1 F3 109.8(2) . . ?
F2 B1 F4 110.2(2) . . ?
F4 B1 F1 109.83(19) . . ?
F4 B1 F3 109.73(19) . . ?
C38 O3 H3C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
O3A C38 H38D 109.5 . . ?
O3A C38 H38E 109.5 . . ?
O3A C38 H38F 109.5 . . ?
C38 O3A H3AA 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
Cu1 S1 C26 C25 -32.9(2) . . . . ?
Cu1 S1 C27 C28 -77.01(16) . . . . ?
Cu1 S2 C2 C1 -34.36(17) . . . . ?
Cu1 S2 C3 C4 -84.35(15) . . . . ?
Cu1 S3 C14 C13 -31.00(19) . . . . ?
Cu1 S3 C15 C16 -89.94(15) . . . . ?
Cu1 N1 C1 C2 -39.2(2) . . . . ?
Cu1 N1 C13 C14 -40.8(2) . . . . ?
Cu1 N1 C25 C26 -43.5(2) . . . . ?
Cu2 N2 C22 C19 -54.1(2) . . . . ?
Cu2 N2 C23 C24 13.1(2) . . . . ?
Cu2 N3 C10 C7 66.7(2) . . . . ?
Cu2 N3 C11 C12 -60.37(18) . . . . ?
Cu2 N5 C12 C11 -14.2(2) . . . . ?
Cu2 N5 C24 C23 -58.03(17) . . . . ?
Cu2 N5 C36 C35 -61.7(2) . . . . ?
S1 C27 C28 C29 -78.7(2) . . . . ?
S1 C27 C28 C33 97.6(2) . . . . ?
S2 C3 C4 C5 114.58(19) . . . . ?
S2 C3 C4 C9 -65.2(2) . . . . ?
S3 C15 C16 C17 107.7(2) . . . . ?
S3 C15 C16 C21 -68.5(2) . . . . ?
N1 C1 C2 S2 52.8(2) . . . . ?
N1 C13 C14 S3 51.3(3) . . . . ?
N1 C25 C26 S1 54.7(3) . . . . ?
N2 C23 C24 N5 37.1(3) . . . . ?
N3 C11 C12 N5 49.5(2) . . . . ?
N4 C35 C36 N5 74.0(2) . . . . ?
C1 N1 C13 C14 76.4(3) . . . . ?
C1 N1 C25 C26 -160.3(2) . . . . ?
C2 S2 C3 C4 176.19(15) . . . . ?
C3 S2 C2 C1 74.90(18) . . . . ?
C3 C4 C5 C6 -179.30(19) . . . . ?
C3 C4 C9 C8 179.7(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C4 C9 C8 -0.1(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C10 179.95(19) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C7 C10 N3 -99.9(2) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C8 C7 C10 N3 80.2(2) . . . . ?
C9 C4 C5 C6 0.4(3) . . . . ?
C10 N3 C11 C12 168.25(17) . . . . ?
C10 C7 C8 C9 -179.60(19) . . . . ?
C11 N3 C10 C7 -171.57(17) . . . . ?
C12 N5 C24 C23 -163.72(18) . . . . ?
C12 N5 C36 C35 69.5(2) . . . . ?
C13 N1 C1 C2 -156.4(2) . . . . ?
C13 N1 C25 C26 74.0(3) . . . . ?
C14 S3 C15 C16 168.94(16) . . . . ?
C15 S3 C14 C13 79.7(2) . . . . ?
C15 C16 C17 C18 -176.3(2) . . . . ?
C15 C16 C21 C20 175.4(2) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C17 C18 C19 C20 -1.6(3) . . . . ?
C17 C18 C19 C22 -179.5(2) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C18 C19 C22 N2 -72.2(3) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C20 C19 C22 N2 109.9(2) . . . . ?
C21 C16 C17 C18 0.0(3) . . . . ?
C22 N2 C23 C24 149.64(18) . . . . ?
C22 C19 C20 C21 178.6(2) . . . . ?
C23 N2 C22 C19 176.90(18) . . . . ?
C24 N5 C12 C11 82.5(2) . . . . ?
C24 N5 C36 C35 -169.93(18) . . . . ?
C25 N1 C1 C2 77.2(2) . . . . ?
C25 N1 C13 C14 -157.7(2) . . . . ?
C26 S1 C27 C28 -177.39(16) . . . . ?
C27 S1 C26 C25 79.4(2) . . . . ?
C27 C28 C29 C30 175.1(2) . . . . ?
C27 C28 C33 C32 -174.95(19) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C28 C33 C32 1.5(3) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C29 C30 C31 C34 -177.1(2) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
C30 C31 C34 N4 77.1(3) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C32 C31 C34 N4 -101.7(2) . . . . ?
C33 C28 C29 C30 -1.3(3) . . . . ?
C34 N4 C35 C36 172.19(18) . . . . ?
C34 C31 C32 C33 177.32(18) . . . . ?
C35 N4 C34 C31 173.79(18) . . . . ?
C36 N5 C12 C11 -158.16(18) . . . . ?
C36 N5 C24 C23 76.0(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 264Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 65.8 17.5 '2 H2O'
2 0.000 0.500 0.500 65.8 17.5 '2 H2O'
3 0.500 0.000 0.500 65.8 17.5 '2 H2O'
4 0.500 0.500 0.000 65.8 17.5 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.379
_oxdiff_exptl_absorpt_empirical_full_min 0.783
####################################################################### 
# 
# 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_fm-586
_database_code_depnum_ccdc_archive 'CCDC 2091238'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;RUB, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Cl O4), C36 H55 N5 S3, 2(H2 O)'
_chemical_formula_sum            'C36 H59 Cl4 N5 O18 S3'
_chemical_formula_weight         1087.86
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.3506(5)
_cell_length_b                   28.6229(14)
_cell_length_c                   17.3038(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.771(4)
_cell_angle_gamma                90
_cell_volume                     5124.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12707
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      3.2350
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec 3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36004
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -129.50   68.50   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.0000    1.0000  290.0000 198

#__ type_ start__ end____ width___ exp.time_
  2 omega  -79.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   11.0000  280.0000 196

#__ type_ start__ end____ width___ exp.time_
  3 phi    300.00  330.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
   0.0000  -40.0000 -109.0000     -     30

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.50   34.50   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   91.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  138.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000 -179.0000  340.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.50  111.50   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   51.0000    0.0000 128

#__ type_ start__ end____ width___ exp.time_
  7 phi    130.00  160.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
   0.0000  -40.0000    1.0000     -     30

#__ type_ start__ end____ width___ exp.time_
  8 omega   11.00   41.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000 -129.0000  190.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega  -78.00   61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000  -79.0000  320.0000 139

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000  151.0000   20.0000 53
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω and π scans'
_diffrn_orient_matrix_UB_11      -0.0253070000
_diffrn_orient_matrix_UB_12      -0.0072148000
_diffrn_orient_matrix_UB_13      -0.0366194000
_diffrn_orient_matrix_UB_21      -0.0007692000
_diffrn_orient_matrix_UB_22      -0.0235128000
_diffrn_orient_matrix_UB_23      0.0130264000
_diffrn_orient_matrix_UB_31      -0.0637046000
_diffrn_orient_matrix_UB_32      0.0031756000
_diffrn_orient_matrix_UB_33      0.0130510000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8096
_reflns_number_total             8987
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec 3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec 3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec 3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 3536 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8987
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      3.634
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+2.9178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl4-O13 \\sim Cl4-O14 \\sim Cl4-O15 \\sim Cl4-O16
 with sigma of 0.02
 O13-O15 \\sim O14-O16 \\sim O13-O16 \\sim O14-O15 \\sim O13-O14 \\sim O15-O16
 with sigma of 0.04
 Cl4-O13 \\sim Cl4-O14A
 with sigma of 0.02
 Cl4-O15 \\sim Cl4-O13A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4-O17
 with sigma of 0.02
 Cl4-O16 \\sim Cl4-O15A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Cl4 \\sim O13 \\sim O14 \\sim O15 \\sim O16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O14 \\sim O14A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
Uanis(O15A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 Cl4, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O14A)=Sof(O13A)=Sof(O15A)=Sof(O16A)=Sof(O17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(H17A)=Sof(H17B)=FVAR(1)
5.a Free rotating group:
 O19(H19A,H19B), Cl4(O13,O14,O15,O16,O17,H17A,H17B), O17A(H17C,H17D)
5.b Ternary CH refined with riding coordinates:
 N1(H1)
5.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B), C3(H3C,H3D),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
  C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C17(H17), C18(H18), C19(H19), C21(H21),
 C29(H29), C30(H30), C31(H31), C33(H33)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.35450(12) 0.27260(4) 0.55924(7) 0.0359(3) Uani 1 1 d . . . . .
O1 O 0.3424(4) 0.22355(13) 0.5629(3) 0.0557(11) Uani 1 1 d . . . . .
O2 O 0.3993(4) 0.29101(14) 0.6333(2) 0.0436(9) Uani 1 1 d . . . . .
O3 O 0.2303(3) 0.29428(13) 0.5399(2) 0.0426(9) Uani 1 1 d . . . . .
O4 O 0.4450(4) 0.28656(13) 0.5021(2) 0.0427(9) Uani 1 1 d . . . . .
Cl2 Cl 0.88936(14) 0.40212(5) 0.47077(8) 0.0481(3) Uani 1 1 d . . . . .
O5 O 0.8771(6) 0.4193(3) 0.5465(3) 0.0937(19) Uani 1 1 d . . . . .
O6 O 0.7725(5) 0.3758(2) 0.4528(3) 0.0825(16) Uani 1 1 d . . . . .
O7 O 0.8967(6) 0.4386(2) 0.4160(4) 0.096(2) Uani 1 1 d . . . . .
O8 O 0.9984(4) 0.37212(17) 0.4659(3) 0.0646(13) Uani 1 1 d . . . . .
Cl3 Cl 0.91160(13) 0.54811(5) 0.28619(8) 0.0434(3) Uani 1 1 d . . . . .
O9 O 0.8028(6) 0.52800(19) 0.3191(4) 0.0912(19) Uani 1 1 d . . . . .
O10 O 0.9775(6) 0.5764(2) 0.3408(3) 0.0859(17) Uani 1 1 d . . . . .
O11 O 0.8722(7) 0.5762(3) 0.2252(4) 0.135(3) Uani 1 1 d . . . . .
O12 O 0.9945(7) 0.5144(2) 0.2586(5) 0.119(3) Uani 1 1 d . . . . .
S1 S 0.13867(14) 0.13059(5) 0.48414(9) 0.0433(3) Uani 1 1 d . . . . .
S2 S 0.32027(13) 0.14059(5) 0.71641(9) 0.0454(3) Uani 1 1 d . . . . .
S3 S 0.56452(15) 0.12392(6) 0.51408(9) 0.0525(4) Uani 1 1 d . . . . .
N1 N 0.3333(4) 0.06569(14) 0.5810(2) 0.0325(9) Uani 1 1 d . . . . .
H1 H 0.339284 0.100428 0.576075 0.039 Uiso 1 1 calc R U . . .
N2 N 0.3847(4) 0.40589(14) 0.5549(3) 0.0382(10) Uani 1 1 d . . . . .
N3 N 0.2073(4) 0.36102(16) 0.6795(3) 0.0434(11) Uani 1 1 d . . . . .
H3A H 0.249423 0.369783 0.724122 0.052 Uiso 1 1 calc R U . . .
H3B H 0.259937 0.341228 0.653967 0.052 Uiso 1 1 calc R U . . .
N4 N 0.6348(4) 0.34726(15) 0.5901(3) 0.0391(10) Uani 1 1 d . . . . .
H4A H 0.562693 0.331140 0.574827 0.047 Uiso 1 1 calc R U . . .
H4B H 0.681425 0.352876 0.547334 0.047 Uiso 1 1 calc R U . . .
N5 N 0.2726(4) 0.34943(15) 0.3997(3) 0.0396(10) Uani 1 1 d . . . . .
H5A H 0.196513 0.363362 0.385319 0.047 Uiso 1 1 calc R U . . .
H5B H 0.260105 0.333955 0.444753 0.047 Uiso 1 1 calc R U . . .
C1 C 0.2774(5) 0.04751(19) 0.5051(3) 0.0386(12) Uani 1 1 d . . . . .
H1A H 0.270227 0.013078 0.508180 0.046 Uiso 1 1 calc R U . . .
H1B H 0.337897 0.054948 0.463597 0.046 Uiso 1 1 calc R U . . .
C2 C 0.1457(6) 0.06755(18) 0.4832(3) 0.0398(12) Uani 1 1 d . . . . .
H2A H 0.081917 0.055302 0.519556 0.048 Uiso 1 1 calc R U . . .
H2B H 0.120077 0.056406 0.430803 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2173(6) 0.1457(2) 0.3943(3) 0.0472(14) Uani 1 1 d . . . . .
H3C H 0.312216 0.146621 0.403370 0.057 Uiso 1 1 calc R U . . .
H3D H 0.197469 0.121672 0.354582 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1707(5) 0.19259(18) 0.3659(3) 0.0355(11) Uani 1 1 d . . . . .
C5 C 0.0410(5) 0.1994(2) 0.3409(3) 0.0435(13) Uani 1 1 d . . . . .
H5 H -0.017905 0.173941 0.341140 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0005(5) 0.2429(2) 0.3161(3) 0.0450(13) Uani 1 1 d . . . . .
H6 H -0.088170 0.247305 0.299896 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0854(5) 0.2805(2) 0.3148(3) 0.0413(13) Uani 1 1 d . . . . .
H7 H 0.056120 0.310383 0.297757 0.050 Uiso 1 1 calc R U . . .
C8 C 0.2141(5) 0.27418(18) 0.3385(3) 0.0344(11) Uani 1 1 d . . . . .
C9 C 0.2537(5) 0.23028(19) 0.3642(3) 0.0358(11) Uani 1 1 d . . . . .
H9 H 0.341051 0.226086 0.381252 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3068(6) 0.31452(19) 0.3387(3) 0.0430(13) Uani 1 1 d . . . . .
H10A H 0.303815 0.329791 0.287360 0.052 Uiso 1 1 calc R U . . .
H10B H 0.395828 0.302970 0.348952 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3726(6) 0.3866(2) 0.4138(3) 0.0460(13) Uani 1 1 d . . . . .
H11A H 0.384063 0.404639 0.365700 0.055 Uiso 1 1 calc R U . . .
H11B H 0.456310 0.371818 0.428354 0.055 Uiso 1 1 calc R U . . .
C12 C 0.3332(6) 0.4193(2) 0.4776(4) 0.0473(14) Uani 1 1 d . . . . .
H12A H 0.363783 0.451225 0.465574 0.057 Uiso 1 1 calc R U . . .
H12B H 0.237711 0.420308 0.478696 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3071(6) 0.42870(19) 0.6140(4) 0.0467(14) Uani 1 1 d . . . . .
H13A H 0.285013 0.460700 0.596314 0.056 Uiso 1 1 calc R U . . .
H13B H 0.360233 0.431471 0.662311 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1828(6) 0.4028(2) 0.6313(4) 0.0488(14) Uani 1 1 d . . . . .
H14A H 0.124060 0.424124 0.658464 0.059 Uiso 1 1 calc R U . . .
H14B H 0.139251 0.393295 0.582089 0.059 Uiso 1 1 calc R U . . .
C15 C 0.0858(5) 0.3355(2) 0.6991(4) 0.0524(16) Uani 1 1 d . . . . .
H15A H 0.029450 0.356821 0.727992 0.063 Uiso 1 1 calc R U . . .
H15B H 0.038924 0.326645 0.650565 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1109(5) 0.2926(2) 0.7463(4) 0.0439(13) Uani 1 1 d . . . . .
C17 C 0.1238(6) 0.2946(3) 0.8275(4) 0.0531(16) Uani 1 1 d . . . . .
H17 H 0.114312 0.323574 0.853466 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1500(6) 0.2550(3) 0.8692(4) 0.0540(16) Uani 1 1 d . . . . .
H18 H 0.159973 0.256582 0.923872 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1619(5) 0.2124(2) 0.8315(3) 0.0489(15) Uani 1 1 d . . . . .
H19 H 0.180850 0.185048 0.860828 0.059 Uiso 1 1 calc R U . . .
C20 C 0.1467(5) 0.2092(2) 0.7521(3) 0.0401(12) Uani 1 1 d . . . . .
C21 C 0.1212(5) 0.2491(2) 0.7105(3) 0.0409(13) Uani 1 1 d . . . . .
H21 H 0.110250 0.247108 0.655934 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1554(6) 0.1631(2) 0.7117(4) 0.0528(16) Uani 1 1 d . . . . .
H22A H 0.126876 0.166861 0.656888 0.063 Uiso 1 1 calc R U . . .
H22B H 0.096954 0.140460 0.735985 0.063 Uiso 1 1 calc R U . . .
C23 C 0.2920(6) 0.0785(2) 0.7227(3) 0.0455(13) Uani 1 1 d . . . . .
H23A H 0.372754 0.063188 0.741525 0.055 Uiso 1 1 calc R U . . .
H23B H 0.225497 0.072860 0.761543 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2486(5) 0.05596(19) 0.6477(3) 0.0408(12) Uani 1 1 d . . . . .
H24A H 0.244513 0.021734 0.655528 0.049 Uiso 1 1 calc R U . . .
H24B H 0.160009 0.066869 0.634100 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4686(5) 0.0479(2) 0.5958(3) 0.0424(13) Uani 1 1 d . . . . .
H25A H 0.501318 0.059993 0.646286 0.051 Uiso 1 1 calc R U . . .
H25B H 0.466161 0.013390 0.599258 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5612(6) 0.0617(2) 0.5346(4) 0.0458(13) Uani 1 1 d . . . . .
H26A H 0.537611 0.044741 0.486263 0.055 Uiso 1 1 calc R U . . .
H26B H 0.649258 0.051544 0.551142 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6423(7) 0.1458(2) 0.6028(4) 0.0563(16) Uani 1 1 d . . . . .
H27A H 0.575603 0.152343 0.641189 0.068 Uiso 1 1 calc R U . . .
H27B H 0.700895 0.121495 0.624740 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7188(5) 0.1899(2) 0.5883(3) 0.0428(13) Uani 1 1 d . . . . .
C29 C 0.8274(5) 0.1884(2) 0.5430(3) 0.0458(14) Uani 1 1 d . . . . .
H29 H 0.853669 0.159537 0.521384 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8974(5) 0.2283(2) 0.5292(3) 0.0443(13) Uani 1 1 d . . . . .
H30 H 0.971275 0.227074 0.498034 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8591(5) 0.2704(2) 0.5611(3) 0.0397(12) Uani 1 1 d . . . . .
H31 H 0.906544 0.298046 0.551041 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7530(5) 0.27264(19) 0.6074(3) 0.0380(12) Uani 1 1 d . . . . .
C33 C 0.6835(5) 0.2317(2) 0.6201(3) 0.0424(13) Uani 1 1 d . . . . .
H33 H 0.609877 0.232890 0.651449 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7137(6) 0.3176(2) 0.6449(3) 0.0476(14) Uani 1 1 d . . . . .
H34A H 0.662772 0.310589 0.690990 0.057 Uiso 1 1 calc R U . . .
H34B H 0.791986 0.335023 0.662254 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5948(5) 0.3932(2) 0.6241(4) 0.0482(14) Uani 1 1 d . . . . .
H35A H 0.672439 0.410779 0.641915 0.058 Uiso 1 1 calc R U . . .
H35B H 0.540556 0.387514 0.669274 0.058 Uiso 1 1 calc R U . . .
C36 C 0.5198(6) 0.42144(19) 0.5644(4) 0.0453(13) Uani 1 1 d . . . . .
H36A H 0.521158 0.454731 0.579924 0.054 Uiso 1 1 calc R U . . .
H36B H 0.562418 0.418885 0.514136 0.054 Uiso 1 1 calc R U . . .
O19 O 0.1151(4) 0.41306(18) 0.3160(3) 0.0633(13) Uani 1 1 d G . . . .
H19A H 0.115939 0.420716 0.267335 0.095 Uiso 1 1 d G U . . .
H19B H 0.064689 0.433671 0.336556 0.095 Uiso 1 1 d G U . . .
Cl4 Cl 0.38363(13) 0.45134(6) 0.18880(9) 0.0545(4) Uani 1 1 d DG U . . .
O13 O 0.4055(3) 0.4439(2) 0.10439(10) 0.087(6) Uani 0.591(9) 1 d DG U P A 1
O14 O 0.4749(5) 0.48806(12) 0.2197(2) 0.064(3) Uani 0.591(9) 1 d DG U P A 1
O15 O 0.4073(6) 0.40643(8) 0.2318(3) 0.075(3) Uani 0.591(9) 1 d DG U P A 1
O16 O 0.2469(2) 0.4669(3) 0.1995(2) 0.051(4) Uani 0.591(9) 1 d DG U P A 1
O17 O 0.5930(6) 0.4642(3) 0.3821(2) 0.059(2) Uani 0.591(9) 1 d DG . P A 1
H17A H 0.652769 0.482262 0.364301 0.088 Uiso 0.591(9) 1 d G U P A 1
H17B H 0.635277 0.442214 0.406732 0.088 Uiso 0.591(9) 1 d G U P A 1
O14A O 0.4866(17) 0.4625(9) 0.2442(12) 0.134(8) Uani 0.409(9) 1 d D U P A 2
O13A O 0.4004(12) 0.4586(6) 0.1091(6) 0.037(3) Uani 0.409(9) 1 d D . P A 2
O15A O 0.3766(14) 0.3967(4) 0.1973(8) 0.068(4) Uani 0.409(9) 1 d D U P A 2
O16A O 0.2734(17) 0.4702(6) 0.2119(11) 0.053(4) Uani 0.409(9) 1 d . . P A 2
O17A O 0.5636(13) 0.5467(5) 0.2716(9) 0.075(4) Uani 0.409(9) 1 d G . P A 2
H17C H 0.579119 0.516970 0.267389 0.112 Uiso 0.409(9) 1 d G U P A 2
H17D H 0.591955 0.553911 0.317940 0.112 Uiso 0.409(9) 1 d G U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 O1 1.411(4) . ?
Cl1 O2 1.449(4) . ?
Cl1 O3 1.457(4) . ?
Cl1 O4 1.440(4) . ?
Cl2 O5 1.409(5) . ?
Cl2 O6 1.451(5) . ?
Cl2 O7 1.414(6) . ?
Cl2 O8 1.423(4) . ?
Cl3 O9 1.402(5) . ?
Cl3 O10 1.405(5) . ?
Cl3 O11 1.379(6) . ?
Cl3 O12 1.385(6) . ?
S1 C2 1.806(5) . ?
S1 C3 1.829(6) . ?
S2 C22 1.824(6) . ?
S2 C23 1.804(6) . ?
S3 C26 1.818(6) . ?
S3 C27 1.823(7) . ?
N1 H1 1.0000 . ?
N1 C1 1.512(6) . ?
N1 C24 1.496(7) . ?
N1 C25 1.505(6) . ?
N2 C12 1.475(7) . ?
N2 C13 1.472(7) . ?
N2 C36 1.472(7) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C14 1.475(8) . ?
N3 C15 1.502(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C34 1.496(7) . ?
N4 C35 1.503(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C10 1.503(7) . ?
N5 C11 1.499(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.503(8) . ?
C4 C5 1.410(8) . ?
C4 C9 1.380(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(8) . ?
C8 C9 1.391(7) . ?
C8 C10 1.501(8) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.523(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.493(9) . ?
C16 C17 1.409(9) . ?
C16 C21 1.396(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C20 C21 1.372(8) . ?
C20 C22 1.496(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.506(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(8) . ?
C28 C29 1.391(8) . ?
C28 C33 1.371(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(8) . ?
C32 C33 1.395(8) . ?
C32 C34 1.503(8) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O19 H19A 0.8698 . ?
O19 H19B 0.8707 . ?
Cl4 O13 1.5003 . ?
Cl4 O14 1.5001 . ?
Cl4 O15 1.5014 . ?
Cl4 O16 1.5007 . ?
Cl4 O14A 1.448(14) . ?
Cl4 O13A 1.411(10) . ?
Cl4 O15A 1.572(12) . ?
Cl4 O16A 1.335(13) . ?
O17 H17A 0.8696 . ?
O17 H17B 0.8709 . ?
O17A H17C 0.8692 . ?
O17A H17D 0.8699 . ?

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
O1 Cl1 O2 110.4(3) . . ?
O1 Cl1 O3 110.8(2) . . ?
O1 Cl1 O4 111.6(3) . . ?
O2 Cl1 O3 107.7(2) . . ?
O4 Cl1 O2 108.0(2) . . ?
O4 Cl1 O3 108.2(2) . . ?
O5 Cl2 O6 106.4(3) . . ?
O5 Cl2 O7 111.9(4) . . ?
O5 Cl2 O8 111.1(3) . . ?
O7 Cl2 O6 107.6(4) . . ?
O7 Cl2 O8 110.3(3) . . ?
O8 Cl2 O6 109.4(3) . . ?
O9 Cl3 O10 110.0(4) . . ?
O11 Cl3 O9 109.2(4) . . ?
O11 Cl3 O10 107.7(5) . . ?
O11 Cl3 O12 108.3(6) . . ?
O12 Cl3 O9 111.6(4) . . ?
O12 Cl3 O10 109.9(4) . . ?
C2 S1 C3 102.1(3) . . ?
C23 S2 C22 101.4(3) . . ?
C26 S3 C27 100.5(3) . . ?
C1 N1 H1 106.9 . . ?
C24 N1 H1 106.9 . . ?
C24 N1 C1 112.9(4) . . ?
C24 N1 C25 111.8(4) . . ?
C25 N1 H1 106.9 . . ?
C25 N1 C1 111.1(4) . . ?
C13 N2 C12 108.9(4) . . ?
C13 N2 C36 108.9(4) . . ?
C36 N2 C12 109.7(5) . . ?
H3A N3 H3B 107.8 . . ?
C14 N3 H3A 109.0 . . ?
C14 N3 H3B 109.0 . . ?
C14 N3 C15 113.0(4) . . ?
C15 N3 H3A 109.0 . . ?
C15 N3 H3B 109.0 . . ?
H4A N4 H4B 107.7 . . ?
C34 N4 H4A 108.9 . . ?
C34 N4 H4B 108.9 . . ?
C34 N4 C35 113.6(4) . . ?
C35 N4 H4A 108.9 . . ?
C35 N4 H4B 108.9 . . ?
H5A N5 H5B 107.6 . . ?
C10 N5 H5A 108.7 . . ?
C10 N5 H5B 108.7 . . ?
C11 N5 H5A 108.7 . . ?
C11 N5 H5B 108.7 . . ?
C11 N5 C10 114.2(4) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.8(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C2 H2A 108.7 . . ?
S1 C2 H2B 108.7 . . ?
C1 C2 S1 114.3(4) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
S1 C3 H3C 109.7 . . ?
S1 C3 H3D 109.7 . . ?
H3C C3 H3D 108.2 . . ?
C4 C3 S1 110.0(4) . . ?
C4 C3 H3C 109.7 . . ?
C4 C3 H3D 109.7 . . ?
C5 C4 C3 121.1(5) . . ?
C9 C4 C3 120.7(5) . . ?
C9 C4 C5 118.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C10 120.4(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C10 120.8(5) . . ?
C4 C9 C8 122.4(5) . . ?
C4 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N5 C10 H10A 109.6 . . ?
N5 C10 H10B 109.6 . . ?
C8 C10 N5 110.4(4) . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N5 C11 H11A 109.4 . . ?
N5 C11 H11B 109.4 . . ?
N5 C11 C12 111.0(5) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
N2 C12 C11 113.7(5) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 H13A 108.8 . . ?
N2 C13 H13B 108.8 . . ?
N2 C13 C14 113.8(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N3 C14 C13 112.0(5) . . ?
N3 C14 H14A 109.2 . . ?
N3 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 N3 113.0(5) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C17 C16 C15 121.5(5) . . ?
C21 C16 C15 120.4(5) . . ?
C21 C16 C17 118.1(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C22 121.1(6) . . ?
C21 C20 C19 118.7(5) . . ?
C21 C20 C22 120.2(5) . . ?
C16 C21 H21 119.1 . . ?
C20 C21 C16 121.8(5) . . ?
C20 C21 H21 119.1 . . ?
S2 C22 H22A 109.4 . . ?
S2 C22 H22B 109.4 . . ?
C20 C22 S2 111.1(4) . . ?
C20 C22 H22A 109.4 . . ?
C20 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
S2 C23 H23A 108.6 . . ?
S2 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 S2 114.5(4) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
N1 C24 C23 114.7(4) . . ?
N1 C24 H24A 108.6 . . ?
N1 C24 H24B 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N1 C25 H25A 108.8 . . ?
N1 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 N1 113.7(4) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
S3 C26 H26A 108.7 . . ?
S3 C26 H26B 108.7 . . ?
C25 C26 S3 114.2(4) . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
S3 C27 H27A 109.3 . . ?
S3 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 S3 111.4(4) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C29 C28 C27 120.2(6) . . ?
C33 C28 C27 120.9(5) . . ?
C33 C28 C29 118.9(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(6) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 118.4(5) . . ?
C31 C32 C34 121.4(5) . . ?
C33 C32 C34 120.2(5) . . ?
C28 C33 C32 121.6(5) . . ?
C28 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
N4 C34 C32 111.2(4) . . ?
N4 C34 H34A 109.4 . . ?
N4 C34 H34B 109.4 . . ?
C32 C34 H34A 109.4 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N4 C35 H35A 109.6 . . ?
N4 C35 H35B 109.6 . . ?
N4 C35 C36 110.1(5) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
N2 C36 C35 112.4(5) . . ?
N2 C36 H36A 109.1 . . ?
N2 C36 H36B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
H19A O19 H19B 104.5 . . ?
O13 Cl4 O15 109.5 . . ?
O13 Cl4 O16 109.5 . . ?
O14 Cl4 O13 109.5 . . ?
O14 Cl4 O15 109.4 . . ?
O14 Cl4 O16 109.5 . . ?
O16 Cl4 O15 109.4 . . ?
O14A Cl4 O15A 101.1(12) . . ?
O13A Cl4 O14A 120.3(12) . . ?
O13A Cl4 O15A 104.2(8) . . ?
O16A Cl4 O14A 109.3(13) . . ?
O16A Cl4 O13A 111.4(9) . . ?
O16A Cl4 O15A 109.4(9) . . ?
H17A O17 H17B 104.5 . . ?
H17C O17A H17D 104.6 . . ?

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
S1 C3 C4 C5 -66.0(6) . . . . ?
S1 C3 C4 C9 113.5(5) . . . . ?
S2 C23 C24 N1 52.5(6) . . . . ?
S3 C27 C28 C29 -66.1(7) . . . . ?
S3 C27 C28 C33 114.6(5) . . . . ?
N1 C1 C2 S1 52.9(6) . . . . ?
N1 C25 C26 S3 52.6(6) . . . . ?
N2 C13 C14 N3 75.9(7) . . . . ?
N3 C15 C16 C17 86.2(7) . . . . ?
N3 C15 C16 C21 -94.4(6) . . . . ?
N4 C35 C36 N2 78.9(6) . . . . ?
N5 C11 C12 N2 93.1(6) . . . . ?
C1 N1 C24 C23 -172.8(4) . . . . ?
C1 N1 C25 C26 59.6(6) . . . . ?
C2 S1 C3 C4 154.6(4) . . . . ?
C3 S1 C2 C1 76.7(5) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
C3 C4 C9 C8 -179.9(5) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C4 C9 C8 -0.4(8) . . . . ?
C5 C6 C7 C8 0.1(8) . . . . ?
C6 C7 C8 C9 -1.0(8) . . . . ?
C6 C7 C8 C10 -178.8(5) . . . . ?
C7 C8 C9 C4 1.1(8) . . . . ?
C7 C8 C10 N5 68.2(6) . . . . ?
C9 C4 C5 C6 -0.5(8) . . . . ?
C9 C8 C10 N5 -109.7(5) . . . . ?
C10 N5 C11 C12 -178.1(4) . . . . ?
C10 C8 C9 C4 179.0(5) . . . . ?
C11 N5 C10 C8 169.8(4) . . . . ?
C12 N2 C13 C14 82.8(6) . . . . ?
C12 N2 C36 C35 -156.1(5) . . . . ?
C13 N2 C12 C11 -160.4(5) . . . . ?
C13 N2 C36 C35 84.7(5) . . . . ?
C14 N3 C15 C16 178.7(5) . . . . ?
C15 N3 C14 C13 178.6(5) . . . . ?
C15 C16 C17 C18 -178.4(5) . . . . ?
C15 C16 C21 C20 178.7(5) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C17 C16 C21 C20 -1.8(8) . . . . ?
C17 C18 C19 C20 -0.6(9) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C18 C19 C20 C22 -178.1(5) . . . . ?
C19 C20 C21 C16 0.3(8) . . . . ?
C19 C20 C22 S2 -69.0(7) . . . . ?
C21 C16 C17 C18 2.2(8) . . . . ?
C21 C20 C22 S2 112.0(5) . . . . ?
C22 S2 C23 C24 75.5(5) . . . . ?
C22 C20 C21 C16 179.3(5) . . . . ?
C23 S2 C22 C20 145.7(5) . . . . ?
C24 N1 C1 C2 58.7(6) . . . . ?
C24 N1 C25 C26 -173.4(5) . . . . ?
C25 N1 C1 C2 -174.8(4) . . . . ?
C25 N1 C24 C23 61.1(6) . . . . ?
C26 S3 C27 C28 150.4(5) . . . . ?
C27 S3 C26 C25 70.2(5) . . . . ?
C27 C28 C29 C30 179.7(5) . . . . ?
C27 C28 C33 C32 179.9(5) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C28 C33 C32 0.6(8) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C30 C31 C32 C34 177.5(5) . . . . ?
C31 C32 C33 C28 0.5(8) . . . . ?
C31 C32 C34 N4 82.7(6) . . . . ?
C33 C28 C29 C30 -1.0(8) . . . . ?
C33 C32 C34 N4 -98.6(6) . . . . ?
C34 N4 C35 C36 178.1(5) . . . . ?
C34 C32 C33 C28 -178.3(5) . . . . ?
C35 N4 C34 C32 -178.9(5) . . . . ?
C36 N2 C12 C11 80.5(6) . . . . ?
C36 N2 C13 C14 -157.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.205 0.056 0.382 80.7 24.4 '1 EtOH'
2 -0.205 0.944 0.882 80.7 24.4 '1 EtOH'
3 0.295 0.556 0.382 80.7 24.4 '1 EtOH'
4 0.295 0.444 0.882 80.7 24.4 '1 EtOH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fm736
_database_code_depnum_ccdc_archive 'CCDC 2091240'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;RUB, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_fm736               
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2       .     Please Check
RESPONSE: Disordered solvent molecules were treated using a solvent mask from Olex. Thus, the specific acceptor atom is not modelled explicitly.
;
# Added during the CSD deposition process: Monday 21 June 2021 10:35 AM
# end Validation Reply Form

_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H53 Cu N5 S3), 7(Cl), 4(C H4 O)'
_chemical_formula_sum            'C76 H122 Cl7 Cu2 N10 O4 S6'
_chemical_formula_weight         1807.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H59 N5 S3 O1 Cl4 Cu1'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'

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

_cell_length_a                   12.4346(4)
_cell_length_b                   13.9327(4)
_cell_length_c                   15.5273(6)
_cell_angle_alpha                66.345(3)
_cell_angle_beta                 81.345(3)
_cell_angle_gamma                69.195(3)
_cell_volume                     2303.27(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    21579
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      74.5810
_cell_measurement_theta_min      3.6260
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    4.094
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             953
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -9 0.0482
2 0 9 0.0464
4 -6 -4 0.0646
-4 6 4 0.0689
7 7 4 0.0417
-7 -7 -5 0.0424
1 -8 -4 0.0526
-4 1 8 0.0726
-8 -4 -4 0.0421
6 6 -1 0.0433
6 -2 1 0.0533

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0001 -0.0000 -8.9999 -0.5189 -0.0290 -0.8636
2.0001 0.0000 8.9999 0.5189 0.0290 0.8636
4.0000 -6.0000 -3.9999 0.9095 0.1315 -0.4796
-4.0000 6.0000 3.9999 -0.9095 -0.1315 0.4796
7.0000 7.0000 3.9997 -0.0272 0.9646 0.2778
-7.0000 -7.0000 -4.9997 -0.0103 -0.9468 -0.3779
1.0000 -8.0000 -3.9998 0.8693 -0.2593 -0.4262
-3.9999 1.0000 8.0000 -0.1792 -0.4688 0.8751
-8.0000 -4.0000 -3.9998 -0.4118 -0.8999 -0.2566
5.9999 6.0000 -1.0002 -0.1893 0.9058 -0.2049
6.0000 -2.0000 0.9999 0.8142 0.4447 -0.0124

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33145
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  30.00   1.00    5.00    --  -42.65  57.00 120.00  101
  2  ω   -115.00 -15.00   1.00    5.00    --  -42.65 -57.00 -30.00  100
  3  ω    -20.00  84.00   1.00    5.00    --   42.65 -99.00-120.00  104
  4  ω     32.00 137.00   1.00   17.50    --  108.66 -30.00 -30.00  105
  5  ω     80.00 158.00   1.00   17.50    --  108.66  30.00-150.00   78
  6  ω     35.00 122.00   1.00   17.50    --  108.66-125.00 120.00   87
  7  ω     73.00 158.00   1.00   17.50    --  108.66 125.00 120.00   85
  8  ω     32.00 137.00   1.00   17.50    --  108.66 -30.00-180.00  105
  9  ω     80.00 158.00   1.00   17.50    --  108.66  30.00-180.00   78
 10  ω     33.00 141.00   1.00   17.50    --  108.66 -77.00 -90.00  108
 11  ω     33.00 141.00   1.00   17.50    --  108.66 -77.00 120.00  108
 12  ω   -119.00 -10.00   1.00    5.00    --  -42.65 -77.00 120.00  109
 13  ω   -115.00 -15.00   1.00    5.00    --  -42.65 -57.00-150.00  100
 14  ω    -29.00  71.00   1.00    5.00    --   42.65 -57.00 -30.00  100
 15  ω     80.00 158.00   1.00   17.50    --  108.66  61.00 -90.00   78
 16  ω     83.00 158.00   1.00   17.50    --  108.66  45.00  60.00   75
 17  ω     80.00 158.00   1.00   17.50    --  108.66  30.00 120.00   78
 18  ω     76.00 158.00   1.00   17.50    --  108.66  77.00   0.00   82
 19  ω     76.00 158.00   1.00   17.50    --  108.66  77.00 -60.00   82
 20  ω     80.00 158.00   1.00   17.50    --  108.66  30.00   0.00   78
 21  ω   -119.00 -10.00   1.00    5.00    --  -42.65 -77.00-180.00  109
 22  ω   -119.00 -10.00   1.00    5.00    --  -42.65 -77.00  30.00  109
 23  ω   -119.00 -10.00   1.00    5.00    --  -42.65 -77.00 -90.00  109
 24  ω     76.00 158.00   1.00   17.50    --  108.66  77.00 -30.00   82
 25  ω     80.00 158.00   1.00   17.50    --  108.66  61.00 120.00   78
 26  ω     76.00 126.00   1.00   17.50    --  108.66  77.00-180.00   50
 27  ω     83.00 158.00   1.00   17.50    --  108.66  45.00-120.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0907624000
_diffrn_orient_matrix_UB_12      -0.1160601000
_diffrn_orient_matrix_UB_13      0.0374832000
_diffrn_orient_matrix_UB_21      0.0948130000
_diffrn_orient_matrix_UB_22      0.0531847000
_diffrn_orient_matrix_UB_23      -0.0178452000
_diffrn_orient_matrix_UB_31      -0.0184292000
_diffrn_orient_matrix_UB_32      0.0009517000
_diffrn_orient_matrix_UB_33      0.1000504000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7999
_reflns_number_total             8254
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.4142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O2-O2A
 0.8 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
O2 \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
3. Others
 Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(O2A)=Sof(H2AA)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(O2)=Sof(H2)=FVAR(1)
 Fixed Sof: H5A(0.5) H4A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N3(H3A,H3B), N4(H4A,H4B), C11(H11A,H11B), C35(H35A,H35B), C2(H2A,
 H2B), C12(H12A,H12B), C26(H26A,H26B), C36(H36A,H36B), C23(H23A,H23B), C13(H13A,
 H13B), C27(H27A,H27B), C14(H14A,H14B), C3(H3C,H3D), C1(H1A,H1B), C25(H25A,
 H25B), C22(H22A,H22B), C15(H15A,H15B), C24(H24A,H24B), C34(H34A,H34B),
 C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C5(H5), C7(H7), C30(H30), C19(H19), C18(H18), C21(H21), C9(H9),
 C17(H17), C31(H31), C6(H6), C33(H33)
4.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C38(H38D,H38E,H38F)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O2A(H2AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18264(4) 1.15501(4) 0.18796(4) 0.01888(13) Uani 1 1 d . . . . .
S3 S 0.17877(7) 1.16926(7) 0.03675(6) 0.01999(18) Uani 1 1 d . . . . .
S1 S 0.36056(7) 1.09624(7) 0.24917(6) 0.01836(18) Uani 1 1 d . . . . .
Cl1 Cl 0.17217(7) 0.85145(7) 0.28773(6) 0.02328(19) Uani 1 1 d . . . . .
S2 S 0.01571(8) 1.19765(8) 0.26839(6) 0.02291(19) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 0.500000 0.500000 0.0268(3) Uani 1 2 d S . P . .
Cl2 Cl 0.16019(10) 0.26318(8) 0.49201(7) 0.0364(2) Uani 1 1 d . . . . .
N2 N 0.1717(3) 0.5679(2) 0.3809(2) 0.0192(6) Uani 1 1 d . . . . .
N5 N -0.0438(3) 0.7743(2) 0.3078(2) 0.0202(6) Uani 1 1 d . . . . .
H5A H -0.081658 0.769203 0.363612 0.024 Uiso 0.5 1 calc R U P . .
H5B H 0.021674 0.788600 0.309333 0.024 Uiso 1 1 calc R U . . .
N1 N 0.1786(3) 1.3283(2) 0.1366(2) 0.0201(6) Uani 1 1 d . . . . .
N3 N 0.2488(2) 0.6662(2) 0.4918(2) 0.0171(6) Uani 1 1 d . . . . .
H3A H 0.324636 0.627522 0.488688 0.021 Uiso 1 1 calc R U . . .
H3B H 0.224719 0.712180 0.432173 0.021 Uiso 1 1 calc R U . . .
C29 C 0.3607(3) 0.9847(3) -0.0752(3) 0.0210(7) Uani 1 1 d . . . . .
H29 H 0.347626 1.044758 -0.134388 0.025 Uiso 1 1 calc R U . . .
N4 N 0.3214(3) 0.6662(2) 0.2158(2) 0.0237(7) Uani 1 1 d . . . . .
H4A H 0.296283 0.667619 0.163042 0.028 Uiso 0.5 1 calc R U P . .
H4B H 0.262458 0.711198 0.238548 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1822(3) 0.5866(3) 0.5313(3) 0.0199(7) Uani 1 1 d . . . . .
H11A H 0.098724 0.628076 0.525734 0.024 Uiso 1 1 calc R U . . .
H11B H 0.200131 0.542821 0.598779 0.024 Uiso 1 1 calc R U . . .
C35 C 0.3521(3) 0.5501(3) 0.2878(3) 0.0256(8) Uani 1 1 d . . . . .
H35A H 0.387358 0.546139 0.342730 0.031 Uiso 1 1 calc R U . . .
H35B H 0.409331 0.499072 0.260645 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3793(3) 1.2327(3) 0.1953(3) 0.0227(8) Uani 1 1 d . . . . .
H2A H 0.435541 1.235065 0.232572 0.027 Uiso 1 1 calc R U . . .
H2B H 0.412281 1.242221 0.131387 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2135(3) 0.5097(3) 0.4783(2) 0.0185(7) Uani 1 1 d . . . . .
H12A H 0.298197 0.475636 0.477492 0.022 Uiso 1 1 calc R U . . .
H12B H 0.180099 0.449412 0.511536 0.022 Uiso 1 1 calc R U . . .
C26 C 0.1438(3) 1.3194(3) -0.0133(3) 0.0252(8) Uani 1 1 d . . . . .
H26A H 0.166698 1.342220 -0.080524 0.030 Uiso 1 1 calc R U . . .
H26B H 0.059358 1.353652 -0.010139 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4890(3) 0.8996(3) 0.4626(3) 0.0202(7) Uani 1 1 d . . . . .
H5 H 0.545701 0.935393 0.442660 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3759(3) 0.9591(3) 0.4338(2) 0.0179(7) Uani 1 1 d . . . . .
C36 C 0.2468(3) 0.5142(3) 0.3193(3) 0.0226(8) Uani 1 1 d . . . . .
H36A H 0.203099 0.532650 0.263407 0.027 Uiso 1 1 calc R U . . .
H36B H 0.271234 0.432830 0.353328 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3578(3) 1.0047(3) 0.0062(2) 0.0184(7) Uani 1 1 d . . . . .
C23 C 0.0190(3) 1.3324(3) 0.2553(3) 0.0278(9) Uani 1 1 d . . . . .
H23A H -0.059688 1.378537 0.264879 0.033 Uiso 1 1 calc R U . . .
H23B H 0.068456 1.322088 0.304767 0.033 Uiso 1 1 calc R U . . .
C13 C 0.0521(3) 0.5713(3) 0.3780(3) 0.0211(7) Uani 1 1 d . . . . .
H13A H 0.011502 0.577346 0.436523 0.025 Uiso 1 1 calc R U . . .
H13B H 0.053187 0.500904 0.375780 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3293(3) 1.1213(3) -0.0002(3) 0.0223(8) Uani 1 1 d . . . . .
H27A H 0.340227 1.169798 -0.065627 0.027 Uiso 1 1 calc R U . . .
H27B H 0.380692 1.123997 0.041033 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0138(3) 0.6670(3) 0.2944(3) 0.0218(8) Uani 1 1 d . . . . .
H14A H 0.033546 0.670280 0.236673 0.026 Uiso 1 1 calc R U . . .
H14B H -0.085116 0.655159 0.286656 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3431(3) 1.0801(3) 0.3730(2) 0.0201(7) Uani 1 1 d . . . . .
H3C H 0.392586 1.113892 0.387250 0.024 Uiso 1 1 calc R U . . .
H3D H 0.262129 1.118337 0.385754 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4365(4) 0.7357(3) 0.5487(3) 0.0268(9) Uani 1 1 d . . . . .
H7 H 0.456953 0.659677 0.589001 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3995(3) 0.8086(3) 0.0971(3) 0.0220(8) Uani 1 1 d . . . . .
C30 C 0.3826(3) 0.8784(3) -0.0709(3) 0.0221(8) Uani 1 1 d . . . . .
H30 H 0.383581 0.865821 -0.126873 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3233(3) 0.7938(3) 0.5183(3) 0.0239(8) Uani 1 1 d . . . . .
C19 C -0.2618(3) 1.1717(3) 0.2744(2) 0.0201(7) Uani 1 1 d . . . . .
H19 H -0.295596 1.240190 0.282864 0.024 Uiso 1 1 calc R U . . .
C18 C -0.3145(3) 1.0910(3) 0.3134(2) 0.0216(8) Uani 1 1 d . . . . .
H18 H -0.383004 1.103503 0.349636 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2698(3) 1.3287(3) 0.1879(3) 0.0228(8) Uani 1 1 d . . . . .
H1A H 0.241486 1.324954 0.251884 0.027 Uiso 1 1 calc R U . . .
H1B H 0.286737 1.399136 0.154885 0.027 Uiso 1 1 calc R U . . .
C16 C -0.1661(3) 0.9733(3) 0.2466(3) 0.0219(8) Uani 1 1 d . . . . .
C21 C -0.1127(3) 1.0538(3) 0.2092(2) 0.0215(8) Uani 1 1 d . . . . .
H21 H -0.043320 1.040851 0.173999 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2005(3) 1.3647(3) 0.0343(3) 0.0264(8) Uani 1 1 d . . . . .
H25A H 0.284536 1.340343 0.022733 0.032 Uiso 1 1 calc R U . . .
H25B H 0.171563 1.446731 0.006014 0.032 Uiso 1 1 calc R U . . .
C20 C -0.1603(3) 1.1537(3) 0.2232(2) 0.0190(7) Uani 1 1 d . . . . .
C9 C 0.2942(3) 0.9055(3) 0.4608(3) 0.0209(7) Uani 1 1 d . . . . .
H9 H 0.217354 0.945637 0.439563 0.025 Uiso 1 1 calc R U . . .
C22 C -0.1002(3) 1.2389(3) 0.1868(3) 0.0234(8) Uani 1 1 d . . . . .
H22A H -0.155606 1.312383 0.181942 0.028 Uiso 1 1 calc R U . . .
H22B H -0.067671 1.244322 0.123406 0.028 Uiso 1 1 calc R U . . .
C17 C -0.2673(3) 0.9925(3) 0.2994(3) 0.0226(8) Uani 1 1 d . . . . .
H17 H -0.303816 0.937404 0.325873 0.027 Uiso 1 1 calc R U . . .
C15 C -0.1184(4) 0.8669(3) 0.2291(3) 0.0273(9) Uani 1 1 d . . . . .
H15A H -0.182941 0.845364 0.221143 0.033 Uiso 1 1 calc R U . . .
H15B H -0.072818 0.879320 0.169928 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0638(3) 1.3938(3) 0.1596(3) 0.0257(8) Uani 1 1 d . . . . .
H24A H 0.008894 1.412911 0.110608 0.031 Uiso 1 1 calc R U . . .
H24B H 0.067839 1.463850 0.158745 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4030(3) 0.7900(3) 0.0152(3) 0.0234(8) Uani 1 1 d . . . . .
H31 H 0.419396 0.716789 0.018072 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4200(3) 0.7108(3) 0.1900(3) 0.0287(9) Uani 1 1 d . . . . .
H34A H 0.491527 0.651630 0.185646 0.034 Uiso 1 1 calc R U . . .
H34B H 0.430308 0.733954 0.239889 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5197(3) 0.7877(3) 0.5206(3) 0.0257(8) Uani 1 1 d . . . . .
H6 H 0.596976 0.747386 0.540801 0.031 Uiso 1 1 calc R U . . .
C33 C 0.3765(3) 0.9154(3) 0.0930(3) 0.0207(7) Uani 1 1 d . . . . .
H33 H 0.373485 0.927990 0.149216 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2358(4) 0.7347(4) 0.5488(3) 0.0356(10) Uani 1 1 d . . . . .
H10A H 0.246081 0.686274 0.616235 0.043 Uiso 1 1 calc R U . . .
H10B H 0.157395 0.789538 0.540681 0.043 Uiso 1 1 calc R U . . .
Cl4 Cl 0.71629(10) 0.50565(9) 0.21851(9) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.7005(3) 0.7218(3) 0.2390(2) 0.0477(9) Uani 1 1 d . . . . .
H1 H 0.707315 0.660227 0.237631 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6315(4) 0.7353(3) 0.3177(3) 0.0324(9) Uani 1 1 d . . . . .
H37A H 0.568531 0.806038 0.296767 0.049 Uiso 1 1 calc R U . . .
H37B H 0.678712 0.734879 0.363095 0.049 Uiso 1 1 calc R U . . .
H37C H 0.599537 0.674444 0.347506 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5527(6) 0.4179(5) 0.1081(5) 0.0719(18) Uani 1 1 d . . . . .
H38A H 0.482420 0.477901 0.079385 0.108 Uiso 0.591(9) 1 calc R U P A 1
H38B H 0.556374 0.408588 0.173663 0.108 Uiso 0.591(9) 1 calc R U P A 1
H38C H 0.552033 0.348821 0.105772 0.108 Uiso 0.591(9) 1 calc R U P A 1
H38D H 0.498514 0.422136 0.065852 0.108 Uiso 0.409(9) 1 calc R U P A 2
H38E H 0.541001 0.369054 0.172272 0.108 Uiso 0.409(9) 1 calc R U P A 2
H38F H 0.631658 0.388218 0.087463 0.108 Uiso 0.409(9) 1 calc R U P A 2
O2 O 0.6480(8) 0.4439(9) 0.0590(7) 0.098(3) Uani 0.591(9) 1 d . U P A 1
H2 H 0.637308 0.466970 0.000975 0.147 Uiso 0.591(9) 1 calc R U P A 1
O2A O 0.5346(9) 0.5206(7) 0.1061(7) 0.058(3) Uani 0.409(9) 1 d . U P A 2
H2AA H 0.593578 0.521841 0.125301 0.088 Uiso 0.409(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S3 2.2821(10) . ?
Cu1 S1 2.2780(10) . ?
Cu1 S2 2.2717(10) . ?
Cu1 N1 2.202(3) . ?
S3 C26 1.822(4) . ?
S3 C27 1.837(4) . ?
S1 C2 1.829(4) . ?
S1 C3 1.832(4) . ?
S2 C23 1.820(4) . ?
S2 C22 1.841(4) . ?
N2 C12 1.473(4) . ?
N2 C36 1.467(5) . ?
N2 C13 1.478(4) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C14 1.500(4) . ?
N5 C15 1.498(4) . ?
N1 C1 1.484(5) . ?
N1 C25 1.475(5) . ?
N1 C24 1.476(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C11 1.499(4) . ?
N3 C10 1.498(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.392(5) . ?
C29 C30 1.383(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C35 1.501(4) . ?
N4 C34 1.498(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.515(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.512(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.513(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(5) . ?
C5 C6 1.393(5) . ?
C4 C3 1.500(5) . ?
C4 C9 1.387(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C28 C27 1.499(5) . ?
C28 C33 1.400(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C7 C6 1.390(6) . ?
C32 C31 1.388(5) . ?
C32 C34 1.513(5) . ?
C32 C33 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(5) . ?
C8 C9 1.389(5) . ?
C8 C10 1.502(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(5) . ?
C19 C20 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C16 C21 1.387(5) . ?
C16 C17 1.398(5) . ?
C16 C15 1.508(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.397(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C20 C22 1.501(5) . ?
C9 H9 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17 H17 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C31 H31 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 H6 0.9500 . ?
C33 H33 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O1 H1 0.8400 . ?
O1 C37 1.421(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C38 O2 1.389(11) . ?
C38 O2A 1.356(10) . ?
O2 H2 0.8400 . ?
O2A H2AA 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S3 115.92(4) . . ?
S2 Cu1 S3 120.19(4) . . ?
S2 Cu1 S1 123.90(4) . . ?
N1 Cu1 S3 90.06(8) . . ?
N1 Cu1 S1 90.28(8) . . ?
N1 Cu1 S2 89.86(8) . . ?
C26 S3 Cu1 94.42(13) . . ?
C26 S3 C27 102.54(18) . . ?
C27 S3 Cu1 106.56(12) . . ?
C2 S1 Cu1 94.73(12) . . ?
C2 S1 C3 100.59(17) . . ?
C3 S1 Cu1 108.27(12) . . ?
C23 S2 Cu1 95.03(13) . . ?
C23 S2 C22 100.99(18) . . ?
C22 S2 Cu1 105.73(13) . . ?
C12 N2 C13 109.9(3) . . ?
C36 N2 C12 110.7(3) . . ?
C36 N2 C13 110.8(3) . . ?
H5A N5 H5B 108.2 . . ?
C14 N5 H5A 109.6 . . ?
C14 N5 H5B 109.6 . . ?
C15 N5 H5A 109.6 . . ?
C15 N5 H5B 109.6 . . ?
C15 N5 C14 110.1(3) . . ?
C1 N1 Cu1 106.4(2) . . ?
C25 N1 Cu1 107.6(2) . . ?
C25 N1 C1 112.2(3) . . ?
C25 N1 C24 112.0(3) . . ?
C24 N1 Cu1 107.4(2) . . ?
C24 N1 C1 110.9(3) . . ?
H3A N3 H3B 107.8 . . ?
C11 N3 H3A 109.0 . . ?
C11 N3 H3B 109.0 . . ?
C10 N3 H3A 109.0 . . ?
C10 N3 H3B 109.0 . . ?
C10 N3 C11 113.1(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
H4A N4 H4B 107.8 . . ?
C35 N4 H4A 109.0 . . ?
C35 N4 H4B 109.0 . . ?
C34 N4 H4A 109.0 . . ?
C34 N4 H4B 109.0 . . ?
C34 N4 C35 113.1(3) . . ?
N3 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
N3 C11 C12 109.7(3) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
N4 C35 C36 110.8(3) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
S1 C2 H2A 108.6 . . ?
S1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 S1 114.4(2) . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
N2 C12 C11 112.2(3) . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
S3 C26 H26A 108.6 . . ?
S3 C26 H26B 108.6 . . ?
H26A C26 H26B 107.5 . . ?
C25 C26 S3 114.9(3) . . ?
C25 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C5 C4 C3 120.0(3) . . ?
C9 C4 C5 119.5(3) . . ?
C9 C4 C3 120.5(3) . . ?
N2 C36 C35 112.1(3) . . ?
N2 C36 H36A 109.2 . . ?
N2 C36 H36B 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 C33 119.0(3) . . ?
C33 C28 C27 121.4(3) . . ?
S2 C23 H23A 108.9 . . ?
S2 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 S2 113.4(3) . . ?
C24 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N2 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
N2 C13 C14 112.8(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
S3 C27 H27A 110.0 . . ?
S3 C27 H27B 110.0 . . ?
C28 C27 S3 108.5(2) . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
N5 C14 C13 110.6(3) . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
S1 C3 H3C 109.8 . . ?
S1 C3 H3D 109.8 . . ?
C4 C3 S1 109.2(2) . . ?
C4 C3 H3C 109.8 . . ?
C4 C3 H3D 109.8 . . ?
H3C C3 H3D 108.3 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(3) . . ?
C31 C32 C34 118.7(3) . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 C34 121.2(3) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C7 C8 C10 119.3(4) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 C10 121.7(4) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.0 . . ?
N1 C1 C2 112.2(3) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 C15 121.1(3) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C21 H21 119.8 . . ?
C16 C21 C20 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
N1 C25 C26 112.7(3) . . ?
N1 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 C22 120.0(3) . . ?
C21 C20 C22 120.7(3) . . ?
C4 C9 C8 121.0(4) . . ?
C4 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
S2 C22 H22A 109.9 . . ?
S2 C22 H22B 109.9 . . ?
C20 C22 S2 108.7(3) . . ?
C20 C22 H22A 109.9 . . ?
C20 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N5 C15 C16 112.2(3) . . ?
N5 C15 H15A 109.2 . . ?
N5 C15 H15B 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C24 C23 112.8(3) . . ?
N1 C24 H24A 109.0 . . ?
N1 C24 H24B 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N4 C34 C32 111.2(3) . . ?
N4 C34 H34A 109.4 . . ?
N4 C34 H34B 109.4 . . ?
C32 C34 H34A 109.4 . . ?
C32 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
N3 C10 C8 110.3(3) . . ?
N3 C10 H10A 109.6 . . ?
N3 C10 H10B 109.6 . . ?
C8 C10 H10A 109.6 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C37 O1 H1 109.5 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H38D C38 H38E 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
O2A C38 H38D 109.5 . . ?
O2A C38 H38E 109.5 . . ?
O2A C38 H38F 109.5 . . ?
C38 O2 H2 109.5 . . ?
C38 O2A H2AA 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
Cu1 S3 C26 C25 36.6(3) . . . . ?
Cu1 S3 C27 C28 100.8(2) . . . . ?
Cu1 S1 C2 C1 34.7(3) . . . . ?
Cu1 S1 C3 C4 105.2(2) . . . . ?
Cu1 S2 C23 C24 38.0(3) . . . . ?
Cu1 S2 C22 C20 112.6(2) . . . . ?
Cu1 N1 C1 C2 42.5(3) . . . . ?
Cu1 N1 C25 C26 38.1(3) . . . . ?
Cu1 N1 C24 C23 38.7(4) . . . . ?
S3 C26 C25 N1 -54.1(4) . . . . ?
S1 C2 C1 N1 -55.7(4) . . . . ?
S2 C23 C24 N1 -55.3(4) . . . . ?
N2 C13 C14 N5 -73.3(4) . . . . ?
N3 C11 C12 N2 -68.7(4) . . . . ?
C29 C28 C27 S3 101.8(3) . . . . ?
C29 C28 C33 C32 1.0(5) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
N4 C35 C36 N2 -73.5(4) . . . . ?
C11 N3 C10 C8 167.7(3) . . . . ?
C35 N4 C34 C32 160.9(3) . . . . ?
C2 S1 C3 C4 -156.2(3) . . . . ?
C12 N2 C36 C35 -81.9(4) . . . . ?
C12 N2 C13 C14 155.0(3) . . . . ?
C26 S3 C27 C28 -160.7(3) . . . . ?
C5 C4 C3 S1 89.6(3) . . . . ?
C5 C4 C9 C8 1.8(5) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C36 N2 C12 C11 150.9(3) . . . . ?
C36 N2 C13 C14 -82.3(4) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C23 S2 C22 C20 -148.9(3) . . . . ?
C13 N2 C12 C11 -86.4(3) . . . . ?
C13 N2 C36 C35 155.8(3) . . . . ?
C27 S3 C26 C25 -71.5(3) . . . . ?
C27 C28 C33 C32 178.1(3) . . . . ?
C14 N5 C15 C16 171.2(3) . . . . ?
C3 S1 C2 C1 -75.0(3) . . . . ?
C3 C4 C9 C8 -179.0(3) . . . . ?
C7 C8 C9 C4 -0.2(5) . . . . ?
C7 C8 C10 N3 -78.3(5) . . . . ?
C30 C29 C28 C27 -177.6(3) . . . . ?
C30 C29 C28 C33 -0.4(5) . . . . ?
C8 C7 C6 C5 0.9(6) . . . . ?
C19 C18 C17 C16 0.4(5) . . . . ?
C19 C20 C22 S2 97.8(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C18 C19 C20 C22 -176.0(3) . . . . ?
C1 N1 C25 C26 154.8(3) . . . . ?
C1 N1 C24 C23 -77.2(4) . . . . ?
C16 C21 C20 C19 -0.3(5) . . . . ?
C16 C21 C20 C22 177.2(3) . . . . ?
C21 C16 C17 C18 0.8(5) . . . . ?
C21 C16 C15 N5 96.1(4) . . . . ?
C21 C20 C22 S2 -79.7(4) . . . . ?
C25 N1 C1 C2 -74.9(4) . . . . ?
C25 N1 C24 C23 156.6(3) . . . . ?
C20 C19 C18 C17 -1.6(5) . . . . ?
C9 C4 C3 S1 -89.6(4) . . . . ?
C9 C8 C10 N3 102.0(4) . . . . ?
C22 S2 C23 C24 -69.2(3) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C17 C16 C15 N5 -85.4(4) . . . . ?
C15 N5 C14 C13 -174.7(3) . . . . ?
C15 C16 C21 C20 177.6(3) . . . . ?
C15 C16 C17 C18 -177.7(3) . . . . ?
C24 N1 C1 C2 159.1(3) . . . . ?
C24 N1 C25 C26 -79.7(4) . . . . ?
C31 C32 C34 N4 -70.2(4) . . . . ?
C31 C32 C33 C28 -0.6(5) . . . . ?
C34 N4 C35 C36 173.5(3) . . . . ?
C34 C32 C31 C30 178.9(3) . . . . ?
C34 C32 C33 C28 180.0(3) . . . . ?
C6 C5 C4 C3 178.7(3) . . . . ?
C6 C5 C4 C9 -2.0(5) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C8 C10 179.1(3) . . . . ?
C33 C28 C27 S3 -75.3(4) . . . . ?
C33 C32 C31 C30 -0.5(5) . . . . ?
C33 C32 C34 N4 109.2(4) . . . . ?
C10 N3 C11 C12 -171.8(3) . . . . ?
C10 C8 C9 C4 179.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.7 53.1 '1 Cl,1 MeOH,1 H2O'
2 0.000 0.000 0.500 67.3 16.3 '1.6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.146
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_FM731s
_database_code_depnum_ccdc_archive 'CCDC 2091239'
loop_
_audit_author_name
_audit_author_address
'Daniel Siegmund'
;RUB, Fraunhofer UMSICHT
Germany
;
_audit_update_record             
;
2021-06-21 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H57 N7 Ni S3, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C44 H63 Cl2 N9 Ni O8 S3'
_chemical_formula_weight         1071.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.7050(2)
_cell_length_b                   14.4139(3)
_cell_length_c                   17.3426(3)
_cell_angle_alpha                77.4312(16)
_cell_angle_beta                 87.3570(16)
_cell_angle_gamma                73.3222(16)
_cell_volume                     2501.60(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31079
_cell_measurement_temperature    195(130)
_cell_measurement_theta_max      74.6120
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.672
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      195(130)
_diffrn_detector_area_resol_mean 10.4409
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9929
_reflns_number_total             10108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.8523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N4(H4)
1.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C22(H22A,H22B),
  C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
1.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C17(H17), C18(H18), C20(H20), C21(H21),
 C29(H29), C30(H30), C32(H32), C33(H33)
1.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.84343(2) 0.31979(2) 0.30769(2) 0.01083(6) Uani 1 1 d . . . . .
Cl1 Cl 0.32271(3) 0.67929(3) 0.39256(2) 0.02117(8) Uani 1 1 d . . . . .
Cl2 Cl 0.40628(3) 0.18956(2) 0.30391(2) 0.01944(8) Uani 1 1 d . . . . .
S1 S 1.17953(3) 0.79598(2) 0.05290(2) 0.01639(8) Uani 1 1 d . . . . .
S2 S 0.68176(3) 0.74018(3) 0.01270(2) 0.01826(8) Uani 1 1 d . . . . .
S3 S 0.67238(3) 0.89701(3) 0.27052(2) 0.01847(8) Uani 1 1 d . . . . .
O1 O 0.23001(15) 0.77606(10) 0.38560(9) 0.0437(3) Uani 1 1 d . . . . .
O2 O 0.31823(13) 0.64622(11) 0.32097(7) 0.0353(3) Uani 1 1 d . . . . .
O3 O 0.28670(14) 0.61244(9) 0.45755(7) 0.0350(3) Uani 1 1 d . . . . .
O4 O 0.44955(14) 0.68711(14) 0.40394(10) 0.0517(4) Uani 1 1 d . . . . .
O5 O 0.45347(11) 0.26195(10) 0.24895(8) 0.0353(3) Uani 1 1 d . . . . .
O6 O 0.28447(10) 0.23964(8) 0.33587(7) 0.0239(2) Uani 1 1 d . . . . .
O7 O 0.38528(13) 0.11796(11) 0.26454(10) 0.0444(4) Uani 1 1 d . . . . .
O8 O 0.50050(11) 0.14175(10) 0.36668(8) 0.0335(3) Uani 1 1 d . . . . .
N1 N 0.91083(11) 0.17134(8) 0.36283(7) 0.0124(2) Uani 1 1 d . . . . .
N2 N 0.91966(11) 0.34450(8) 0.41295(7) 0.0133(2) Uani 1 1 d . . . . .
H2 H 0.843222 0.369268 0.443897 0.016 Uiso 1 1 calc R U . . .
N3 N 1.02401(11) 0.29489(8) 0.24916(7) 0.0121(2) Uani 1 1 d . . . . .
H3 H 1.088207 0.303146 0.283663 0.014 Uiso 1 1 calc R U . . .
N4 N 0.74119(11) 0.25559(8) 0.23126(7) 0.0126(2) Uani 1 1 d . . . . .
H4 H 0.650013 0.277576 0.246722 0.015 Uiso 1 1 calc R U . . .
N5 N 0.79512(11) 0.88755(9) 0.04658(7) 0.0159(2) Uani 1 1 d . . . . .
N6 N 0.76659(11) 0.46650(9) 0.25748(7) 0.0150(2) Uani 1 1 d . . . . .
N7 N 0.66083(12) 0.33869(9) 0.36840(7) 0.0162(2) Uani 1 1 d . . . . .
N8 N 0.06946(15) 0.97299(11) 0.19630(10) 0.0325(3) Uani 1 1 d . . . . .
N9 N 0.24992(14) 1.03422(11) 0.48973(9) 0.0292(3) Uani 1 1 d . . . . .
C1 C 0.81317(13) 0.12141(10) 0.34906(8) 0.0151(3) Uani 1 1 d . . . . .
H1A H 0.736042 0.142562 0.379616 0.018 Uiso 1 1 calc R U . . .
H1B H 0.848956 0.050236 0.366537 0.018 Uiso 1 1 calc R U . . .
C2 C 0.77603(13) 0.14618(10) 0.26226(8) 0.0147(3) Uani 1 1 d . . . . .
H2A H 0.848529 0.113555 0.232906 0.018 Uiso 1 1 calc R U . . .
H2B H 0.702349 0.122159 0.255231 0.018 Uiso 1 1 calc R U . . .
C3 C 0.73050(14) 0.27452(10) 0.14393(8) 0.0158(3) Uani 1 1 d . . . . .
H3A H 0.671975 0.239997 0.130205 0.019 Uiso 1 1 calc R U . . .
H3B H 0.815623 0.246572 0.123428 0.019 Uiso 1 1 calc R U . . .
C4 C 0.68186(13) 0.38239(10) 0.10377(8) 0.0146(3) Uani 1 1 d . . . . .
C5 C 0.75162(14) 0.42004(11) 0.04103(8) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.827360 0.378517 0.025086 0.020 Uiso 1 1 calc R U . . .
C6 C 0.70980(14) 0.51846(11) 0.00203(8) 0.0170(3) Uani 1 1 d . . . . .
H6 H 0.757942 0.542406 -0.039585 0.020 Uiso 1 1 calc R U . . .
C7 C 0.59634(14) 0.58194(10) 0.02453(8) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.52479(13) 0.54420(10) 0.08620(9) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.448227 0.585571 0.101408 0.019 Uiso 1 1 calc R U . . .
C9 C 0.56656(13) 0.44524(10) 0.12536(8) 0.0155(3) Uani 1 1 d . . . . .
H9 H 0.517374 0.420853 0.166151 0.019 Uiso 1 1 calc R U . . .
C10 C 0.55758(14) 0.68976(11) -0.01607(9) 0.0185(3) Uani 1 1 d . . . . .
H10A H 0.472206 0.723613 0.000830 0.022 Uiso 1 1 calc R U . . .
H10B H 0.555156 0.697005 -0.072961 0.022 Uiso 1 1 calc R U . . .
C11 C 0.61454(15) 0.87075(11) -0.03058(9) 0.0198(3) Uani 1 1 d . . . . .
H11A H 0.585660 0.879571 -0.084571 0.024 Uiso 1 1 calc R U . . .
H11B H 0.540487 0.899826 -0.000579 0.024 Uiso 1 1 calc R U . . .
C12 C 0.72233(14) 0.92016(11) -0.02869(9) 0.0189(3) Uani 1 1 d . . . . .
H12A H 0.782504 0.905657 -0.070922 0.023 Uiso 1 1 calc R U . . .
H12B H 0.683998 0.991422 -0.038518 0.023 Uiso 1 1 calc R U . . .
C13 C 1.03995(13) 0.12849(10) 0.32892(8) 0.0141(3) Uani 1 1 d . . . . .
H13A H 1.047484 0.060866 0.325387 0.017 Uiso 1 1 calc R U . . .
H13B H 1.108831 0.126719 0.364119 0.017 Uiso 1 1 calc R U . . .
C14 C 1.05795(13) 0.18797(10) 0.24733(8) 0.0135(3) Uani 1 1 d . . . . .
H14A H 1.147771 0.165485 0.231453 0.016 Uiso 1 1 calc R U . . .
H14B H 1.002336 0.178017 0.209121 0.016 Uiso 1 1 calc R U . . .
C15 C 1.03681(14) 0.35346(10) 0.16845(8) 0.0155(3) Uani 1 1 d . . . . .
H15A H 0.957878 0.364739 0.138185 0.019 Uiso 1 1 calc R U . . .
H15B H 1.108616 0.314493 0.142412 0.019 Uiso 1 1 calc R U . . .
C16 C 1.05994(13) 0.45224(10) 0.16717(8) 0.0141(3) Uani 1 1 d . . . . .
C17 C 1.17657(13) 0.45716(10) 0.19647(8) 0.0149(3) Uani 1 1 d . . . . .
H17 H 1.238171 0.399160 0.220529 0.018 Uiso 1 1 calc R U . . .
C18 C 1.20150(13) 0.54818(10) 0.19000(8) 0.0149(3) Uani 1 1 d . . . . .
H18 H 1.279974 0.550157 0.209478 0.018 Uiso 1 1 calc R U . . .
C19 C 1.11041(13) 0.63653(10) 0.15469(8) 0.0147(3) Uani 1 1 d . . . . .
C20 C 0.99336(14) 0.63143(10) 0.12609(9) 0.0163(3) Uani 1 1 d . . . . .
H20 H 0.930801 0.689490 0.103170 0.020 Uiso 1 1 calc R U . . .
C21 C 0.96931(13) 0.54050(11) 0.13149(8) 0.0158(3) Uani 1 1 d . . . . .
H21 H 0.891612 0.538441 0.111005 0.019 Uiso 1 1 calc R U . . .
C22 C 1.13703(14) 0.73461(10) 0.15003(9) 0.0171(3) Uani 1 1 d . . . . .
H22A H 1.207745 0.724461 0.186779 0.021 Uiso 1 1 calc R U . . .
H22B H 1.060250 0.779099 0.167736 0.021 Uiso 1 1 calc R U . . .
C23 C 1.02387(14) 0.84261(10) -0.00055(9) 0.0172(3) Uani 1 1 d . . . . .
H23A H 1.037987 0.875015 -0.054052 0.021 Uiso 1 1 calc R U . . .
H23B H 0.992534 0.786734 -0.003782 0.021 Uiso 1 1 calc R U . . .
C24 C 0.91708(14) 0.91615(10) 0.03651(9) 0.0164(3) Uani 1 1 d . . . . .
H24A H 0.947726 0.918738 0.087552 0.020 Uiso 1 1 calc R U . . .
H24B H 0.900343 0.981891 0.002943 0.020 Uiso 1 1 calc R U . . .
C25 C 0.92312(14) 0.16798(10) 0.44832(8) 0.0154(3) Uani 1 1 d . . . . .
H25A H 0.973922 0.102322 0.474822 0.018 Uiso 1 1 calc R U . . .
H25B H 0.837308 0.181672 0.471512 0.018 Uiso 1 1 calc R U . . .
C26 C 0.98923(14) 0.24408(10) 0.45952(8) 0.0159(3) Uani 1 1 d . . . . .
H26A H 0.989923 0.245849 0.515093 0.019 Uiso 1 1 calc R U . . .
H26B H 1.078936 0.225300 0.442605 0.019 Uiso 1 1 calc R U . . .
C27 C 1.00394(13) 0.41024(10) 0.41339(9) 0.0157(3) Uani 1 1 d . . . . .
H27A H 1.073577 0.395016 0.376300 0.019 Uiso 1 1 calc R U . . .
H27B H 1.043960 0.393702 0.465515 0.019 Uiso 1 1 calc R U . . .
C28 C 0.93926(13) 0.52073(10) 0.39320(8) 0.0139(3) Uani 1 1 d . . . . .
C29 C 0.81165(14) 0.56504(11) 0.41340(8) 0.0159(3) Uani 1 1 d . . . . .
H29 H 0.758799 0.525650 0.436213 0.019 Uiso 1 1 calc R U . . .
C30 C 0.76306(14) 0.66779(11) 0.39960(8) 0.0165(3) Uani 1 1 d . . . . .
H30 H 0.677605 0.696183 0.412959 0.020 Uiso 1 1 calc R U . . .
C31 C 0.84000(14) 0.72901(10) 0.36613(8) 0.0151(3) Uani 1 1 d . . . . .
C32 C 0.96718(14) 0.68442(11) 0.34590(9) 0.0168(3) Uani 1 1 d . . . . .
H32 H 1.020191 0.723723 0.323195 0.020 Uiso 1 1 calc R U . . .
C33 C 1.01562(14) 0.58185(11) 0.35931(9) 0.0169(3) Uani 1 1 d . . . . .
H33 H 1.100741 0.553521 0.345342 0.020 Uiso 1 1 calc R U . . .
C34 C 0.78837(15) 0.84014(11) 0.35311(9) 0.0188(3) Uani 1 1 d . . . . .
H34A H 0.861315 0.868223 0.343922 0.023 Uiso 1 1 calc R U . . .
H34B H 0.746296 0.857101 0.400924 0.023 Uiso 1 1 calc R U . . .
C35 C 0.78300(14) 0.87071(11) 0.19085(9) 0.0195(3) Uani 1 1 d . . . . .
H35A H 0.859784 0.891685 0.196681 0.023 Uiso 1 1 calc R U . . .
H35B H 0.810730 0.799861 0.193350 0.023 Uiso 1 1 calc R U . . .
C36 C 0.71701(14) 0.92454(11) 0.11102(9) 0.0181(3) Uani 1 1 d . . . . .
H36A H 0.631304 0.914667 0.109641 0.022 Uiso 1 1 calc R U . . .
H36B H 0.705908 0.995078 0.103988 0.022 Uiso 1 1 calc R U . . .
C37 C 0.70454(14) 0.54698(10) 0.24455(8) 0.0153(3) Uani 1 1 d . . . . .
C38 C 0.62370(16) 0.64961(11) 0.22836(9) 0.0227(3) Uani 1 1 d . . . . .
H38A H 0.626819 0.678237 0.173140 0.034 Uiso 1 1 calc R U . . .
H38B H 0.655717 0.686442 0.258822 0.034 Uiso 1 1 calc R U . . .
H38C H 0.535288 0.651764 0.242469 0.034 Uiso 1 1 calc R U . . .
C39 C 0.55613(14) 0.36080(10) 0.38921(8) 0.0168(3) Uani 1 1 d . . . . .
C40 C 0.42220(15) 0.38981(13) 0.41528(11) 0.0274(3) Uani 1 1 d . . . . .
H40A H 0.373601 0.448541 0.379441 0.041 Uiso 1 1 calc R U . . .
H40B H 0.421129 0.402854 0.467319 0.041 Uiso 1 1 calc R U . . .
H40C H 0.383434 0.337209 0.416296 0.041 Uiso 1 1 calc R U . . .
C41 C 0.33818(15) 0.98127(11) 0.46750(9) 0.0213(3) Uani 1 1 d . . . . .
C42 C 0.45138(18) 0.91423(13) 0.43940(11) 0.0296(4) Uani 1 1 d . . . . .
H42A H 0.484279 0.949512 0.393307 0.044 Uiso 1 1 calc R U . . .
H42B H 0.426671 0.860464 0.426336 0.044 Uiso 1 1 calc R U . . .
H42C H 0.517863 0.888499 0.480034 0.044 Uiso 1 1 calc R U . . .
C43 C 0.17929(17) 0.94436(12) 0.20834(10) 0.0249(3) Uani 1 1 d . . . . .
C44 C 0.31974(18) 0.90927(14) 0.22263(12) 0.0355(4) Uani 1 1 d . . . . .
H44A H 0.361335 0.879613 0.180138 0.053 Uiso 1 1 calc R U . . .
H44B H 0.338586 0.860961 0.271480 0.053 Uiso 1 1 calc R U . . .
H44C H 0.351874 0.964089 0.225693 0.053 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
Ni1 N1 2.0738(11) . ?
Ni1 N2 2.1707(12) . ?
Ni1 N3 2.1155(11) . ?
Ni1 N4 2.2494(11) . ?
Ni1 N6 2.0428(12) . ?
Ni1 N7 2.1524(12) . ?
Cl1 O1 1.4450(14) . ?
Cl1 O2 1.4307(12) . ?
Cl1 O3 1.4310(12) . ?
Cl1 O4 1.4205(14) . ?
Cl2 O5 1.4415(12) . ?
Cl2 O6 1.4476(11) . ?
Cl2 O7 1.4268(14) . ?
Cl2 O8 1.4328(12) . ?
S1 C22 1.8273(15) . ?
S1 C23 1.8211(15) . ?
S2 C10 1.8216(14) . ?
S2 C11 1.8113(15) . ?
S3 C34 1.8258(16) . ?
S3 C35 1.8095(15) . ?
N1 C1 1.4825(17) . ?
N1 C13 1.4935(16) . ?
N1 C25 1.4836(18) . ?
N2 C26 1.4933(17) . ?
N2 C27 1.4854(17) . ?
N3 C14 1.4856(16) . ?
N3 C15 1.4917(17) . ?
N4 C2 1.4923(17) . ?
N4 C3 1.4831(18) . ?
N5 C12 1.4659(19) . ?
N5 C24 1.4702(17) . ?
N5 C36 1.4662(18) . ?
N6 C37 1.1382(19) . ?
N7 C39 1.1383(19) . ?
N8 C43 1.141(2) . ?
N9 C41 1.142(2) . ?
C1 C2 1.514(2) . ?
C3 C4 1.5071(19) . ?
C4 C5 1.392(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.384(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.392(2) . ?
C7 C10 1.5046(19) . ?
C8 C9 1.391(2) . ?
C11 C12 1.525(2) . ?
C13 C14 1.5219(19) . ?
C15 C16 1.5089(18) . ?
C16 C17 1.3954(19) . ?
C16 C21 1.395(2) . ?
C17 C18 1.3925(19) . ?
C18 C19 1.397(2) . ?
C19 C20 1.396(2) . ?
C19 C22 1.5052(19) . ?
C20 C21 1.390(2) . ?
C23 C24 1.5417(19) . ?
C25 C26 1.5143(19) . ?
C27 C28 1.5116(19) . ?
C28 C29 1.3962(19) . ?
C28 C33 1.390(2) . ?
C29 C30 1.392(2) . ?
C30 C31 1.394(2) . ?
C31 C32 1.393(2) . ?
C31 C34 1.5061(19) . ?
C32 C33 1.389(2) . ?
C35 C36 1.525(2) . ?
C37 C38 1.457(2) . ?
C39 C40 1.454(2) . ?
C41 C42 1.455(2) . ?
C43 C44 1.456(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 84.06(4) . . ?
N1 Ni1 N3 85.03(4) . . ?
N1 Ni1 N4 80.93(4) . . ?
N1 Ni1 N7 92.76(4) . . ?
N2 Ni1 N4 159.82(4) . . ?
N3 Ni1 N2 94.83(4) . . ?
N3 Ni1 N4 97.21(4) . . ?
N3 Ni1 N7 177.66(4) . . ?
N6 Ni1 N1 176.38(5) . . ?
N6 Ni1 N2 95.51(4) . . ?
N6 Ni1 N3 98.59(5) . . ?
N6 Ni1 N4 98.61(4) . . ?
N6 Ni1 N7 83.63(5) . . ?
N7 Ni1 N2 85.67(4) . . ?
N7 Ni1 N4 81.68(4) . . ?
O2 Cl1 O1 108.56(9) . . ?
O2 Cl1 O3 109.77(8) . . ?
O3 Cl1 O1 108.60(8) . . ?
O4 Cl1 O1 108.82(10) . . ?
O4 Cl1 O2 109.56(9) . . ?
O4 Cl1 O3 111.47(10) . . ?
O5 Cl2 O6 108.82(7) . . ?
O7 Cl2 O5 110.00(10) . . ?
O7 Cl2 O6 109.43(7) . . ?
O7 Cl2 O8 109.97(9) . . ?
O8 Cl2 O5 109.04(7) . . ?
O8 Cl2 O6 109.56(8) . . ?
C23 S1 C22 102.99(7) . . ?
C11 S2 C10 100.97(7) . . ?
C35 S3 C34 98.43(7) . . ?
C1 N1 Ni1 108.15(8) . . ?
C1 N1 C13 111.83(10) . . ?
C1 N1 C25 110.55(10) . . ?
C13 N1 Ni1 108.18(8) . . ?
C25 N1 Ni1 106.62(8) . . ?
C25 N1 C13 111.30(10) . . ?
C26 N2 Ni1 105.84(8) . . ?
C27 N2 Ni1 125.12(9) . . ?
C27 N2 C26 107.52(10) . . ?
C14 N3 Ni1 103.22(8) . . ?
C14 N3 C15 109.49(10) . . ?
C15 N3 Ni1 121.07(8) . . ?
C2 N4 Ni1 107.90(8) . . ?
C3 N4 Ni1 129.79(8) . . ?
C3 N4 C2 107.98(10) . . ?
C12 N5 C24 109.48(11) . . ?
C12 N5 C36 112.30(11) . . ?
C36 N5 C24 112.14(11) . . ?
C37 N6 Ni1 163.56(11) . . ?
C39 N7 Ni1 168.24(12) . . ?
N1 C1 C2 110.54(11) . . ?
N4 C2 C1 110.20(11) . . ?
N4 C3 C4 114.67(11) . . ?
C5 C4 C3 119.00(13) . . ?
C5 C4 C9 118.64(13) . . ?
C9 C4 C3 122.31(13) . . ?
C6 C5 C4 120.90(13) . . ?
C5 C6 C7 120.61(13) . . ?
C6 C7 C10 119.27(13) . . ?
C8 C7 C6 118.74(13) . . ?
C8 C7 C10 121.95(13) . . ?
C9 C8 C7 120.72(13) . . ?
C8 C9 C4 120.36(13) . . ?
C7 C10 S2 105.61(9) . . ?
C12 C11 S2 107.22(10) . . ?
N5 C12 C11 113.20(12) . . ?
N1 C13 C14 112.23(11) . . ?
N3 C14 C13 109.57(11) . . ?
N3 C15 C16 114.38(11) . . ?
C17 C16 C15 120.72(13) . . ?
C21 C16 C15 120.70(13) . . ?
C21 C16 C17 118.42(13) . . ?
C18 C17 C16 120.55(13) . . ?
C17 C18 C19 120.99(13) . . ?
C18 C19 C22 120.45(13) . . ?
C20 C19 C18 118.31(13) . . ?
C20 C19 C22 121.21(13) . . ?
C21 C20 C19 120.69(13) . . ?
C20 C21 C16 121.02(13) . . ?
C19 C22 S1 116.23(10) . . ?
C24 C23 S1 114.72(10) . . ?
N5 C24 C23 111.77(11) . . ?
N1 C25 C26 109.80(11) . . ?
N2 C26 C25 110.68(11) . . ?
N2 C27 C28 117.06(11) . . ?
C29 C28 C27 123.76(13) . . ?
C33 C28 C27 117.67(12) . . ?
C33 C28 C29 118.28(13) . . ?
C30 C29 C28 120.39(13) . . ?
C29 C30 C31 121.29(13) . . ?
C30 C31 C34 121.22(13) . . ?
C32 C31 C30 118.09(13) . . ?
C32 C31 C34 120.69(13) . . ?
C33 C32 C31 120.68(13) . . ?
C32 C33 C28 121.26(13) . . ?
C31 C34 S3 114.31(10) . . ?
C36 C35 S3 110.65(10) . . ?
N5 C36 C35 110.75(11) . . ?
N6 C37 C38 179.28(16) . . ?
N7 C39 C40 179.51(19) . . ?
N9 C41 C42 179.51(19) . . ?
N8 C43 C44 179.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
