# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_cref
_audit_block_doi                 10.5517/ccdc.csd.cc1mkctc
_database_code_depnum_ccdc_archive 'CCDC 1506253'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201702019 2017
_audit_update_record             
;
2016-09-26 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_audit_creation_date             2016-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18.67 H14.67 F8 N2.67 O2.67 P1.33'
_chemical_formula_weight         512.29
_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'
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'
P P 0.2955 0.4335 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.835(2)
_cell_length_b                   16.2476(17)
_cell_length_c                   10.2530(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.974(6)
_cell_angle_gamma                90
_cell_volume                     3254.3(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.54
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27076
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.349
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4606
_reflns_number_total             5878
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+2.0518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01C(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012),
 C014(H014), C015(H015), C016(H016), C019(H019), C01A(H01C), C01B(H01D)
2.c Idealised Me refined as rotating group:
 C01D(H01G,H01H,H01I), C01E(H01J,H01K,H01L)
;
_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
P001 P 0.50153(5) 0.64065(5) 0.72172(7) 0.0338(3) Uani 1 1 d . . . . .
P002 P 0.00860(6) 0.84947(6) 0.76253(8) 0.0474(3) Uani 1 1 d . . . . .
O003 O 0.15679(11) 0.94947(14) 0.4871(2) 0.0347(5) Uani 1 1 d . . . . .
F004 F 0.47813(14) 0.57803(13) 0.60201(19) 0.0538(6) Uani 1 1 d . . . . .
O005 O 0.34791(12) 0.58548(16) 1.0029(2) 0.0402(6) Uani 1 1 d . . . . .
F006 F 0.52588(15) 0.70243(13) 0.8390(2) 0.0641(7) Uani 1 1 d . . . . .
O007 O 0.20642(11) 0.52565(15) 0.6165(2) 0.0397(6) Uani 1 1 d . . . . .
F008 F 0.50335(15) 0.71151(14) 0.6163(2) 0.0630(7) Uani 1 1 d . . . . .
F009 F 0.49516(15) 0.56935(15) 0.8239(2) 0.0659(8) Uani 1 1 d . . . . .
O00A O 0.29540(11) 1.01003(15) 0.8756(2) 0.0389(5) Uani 1 1 d . . . . .
F00B F -0.02927(14) 0.78780(15) 0.6567(2) 0.0634(7) Uani 1 1 d . . . . .
N00C N 0.47610(13) 0.39473(15) 0.7430(2) 0.0273(5) Uani 1 1 d . . . . .
N00D N 0.01376(13) 1.09771(16) 0.7757(2) 0.0307(6) Uani 1 1 d . . . . .
N00E N 0.27675(12) 0.55636(17) 0.8102(3) 0.0309(6) Uani 1 1 d . . . . .
N00F N 0.22459(13) 0.97945(16) 0.6824(2) 0.0301(6) Uani 1 1 d . . . . .
F00G F 0.42304(13) 0.6635(2) 0.7211(2) 0.0726(8) Uani 1 1 d . . . . .
F00H F 0.03771(15) 0.89820(19) 0.6508(2) 0.0755(8) Uani 1 1 d . . . . .
F00I F 0.07570(17) 0.79155(19) 0.7820(3) 0.0837(10) Uani 1 1 d . . . . .
F00J F 0.57793(14) 0.6151(2) 0.7205(4) 0.0898(10) Uani 1 1 d . . . . .
C00K C 0.24823(13) 0.81032(19) 0.7308(3) 0.0248(6) Uani 1 1 d . . . . .
F00L F 0.0455(2) 0.91134(17) 0.8715(3) 0.1135(16) Uani 1 1 d . . . . .
F00M F -0.05584(19) 0.90784(19) 0.7411(3) 0.0916(10) Uani 1 1 d . . . . .
C00N C 0.25837(13) 0.72525(19) 0.7565(3) 0.0265(6) Uani 1 1 d . . . . .
C00O C 0.20325(14) 0.8354(2) 0.6152(3) 0.0268(6) Uani 1 1 d . . . . .
C00P C 0.22327(14) 0.6674(2) 0.6664(3) 0.0277(6) Uani 1 1 d . . . . .
C00Q C 0.19218(14) 0.92426(19) 0.5874(3) 0.0278(6) Uani 1 1 d . . . . .
C00R C 0.30353(14) 0.7002(2) 0.8717(3) 0.0283(6) Uani 1 1 d . . . . .
C00S C 0.16984(14) 0.7774(2) 0.5291(3) 0.0285(6) Uani 1 1 d . . . . .
H00S H 0.1398 0.7948 0.4516 0.034 Uiso 1 1 calc R . . . .
C00T C 0.28271(14) 0.86884(19) 0.8213(3) 0.0271(6) Uani 1 1 d . . . . .
C00U C 0.23335(14) 0.5781(2) 0.6921(3) 0.0313(7) Uani 1 1 d . . . . .
C00V C 0.36108(16) 0.4332(2) 0.6749(3) 0.0315(7) Uani 1 1 d . . . . .
H00V H 0.3240 0.4450 0.6056 0.038 Uiso 1 1 calc R . . . .
C00W C 0.17963(14) 0.6939(2) 0.5545(3) 0.0296(6) Uani 1 1 d . . . . .
H00W H 0.1561 0.6547 0.4945 0.036 Uiso 1 1 calc R . . . .
C00X C 0.42306(16) 0.41176(19) 0.6456(3) 0.0305(7) Uani 1 1 d . . . . .
H00X H 0.4290 0.4087 0.5558 0.037 Uiso 1 1 calc R . . . .
F00Y F -0.0156(3) 0.8001(2) 0.8784(3) 0.1178(16) Uani 1 1 d . . . . .
C00Z C 0.46904(16) 0.39643(19) 0.8701(3) 0.0306(7) Uani 1 1 d . . . . .
H00Z H 0.5069 0.3834 0.9372 0.037 Uiso 1 1 calc R . . . .
C010 C 0.26966(14) 0.9573(2) 0.7986(3) 0.0297(7) Uani 1 1 d . . . . .
C011 C 0.13967(16) 1.08300(18) 0.7032(3) 0.0300(7) Uani 1 1 d . . . . .
C012 C 0.33721(15) 0.7581(2) 0.9576(3) 0.0313(7) Uani 1 1 d . . . . .
H012 H 0.3680 0.7408 1.0342 0.038 Uiso 1 1 calc R . . . .
C013 C 0.35204(16) 0.43792(18) 0.8062(3) 0.0296(6) Uani 1 1 d . . . . .
C014 C 0.40669(16) 0.41715(19) 0.9044(3) 0.0310(7) Uani 1 1 d . . . . .
H014 H 0.4014 0.4171 0.9947 0.037 Uiso 1 1 calc R . . . .
C015 C 0.13357(16) 1.0850(2) 0.8356(3) 0.0348(7) Uani 1 1 d . . . . .
H015 H 0.1731 1.0812 0.9023 0.042 Uiso 1 1 calc R . . . .
C016 C 0.08139(18) 1.0910(2) 0.6091(3) 0.0365(7) Uani 1 1 d . . . . .
H016 H 0.0847 1.0918 0.5178 0.044 Uiso 1 1 calc R . . . .
C017 C 0.31255(15) 0.6115(2) 0.9017(3) 0.0316(7) Uani 1 1 d . . . . .
C018 C 0.20806(16) 1.0672(2) 0.6620(3) 0.0332(7) Uani 1 1 d . . . . .
H01A H 0.2058 1.0818 0.5676 0.040 Uiso 1 1 calc R . . . .
H01B H 0.2439 1.1012 0.7157 0.040 Uiso 1 1 calc R . . . .
C019 C 0.32637(15) 0.8422(2) 0.9326(3) 0.0308(7) Uani 1 1 d . . . . .
H019 H 0.3494 0.8814 0.9932 0.037 Uiso 1 1 calc R . . . .
C01A C 0.01834(17) 1.0977(2) 0.6472(3) 0.0359(7) Uani 1 1 d . . . . .
H01C H -0.0219 1.1024 0.5821 0.043 Uiso 1 1 calc R . . . .
C01B C 0.07049(17) 1.0926(2) 0.8695(3) 0.0358(7) Uani 1 1 d . . . . .
H01D H 0.0663 1.0943 0.9603 0.043 Uiso 1 1 calc R . . . .
C01C C 0.28570(17) 0.4677(2) 0.8414(3) 0.0367(7) Uani 1 1 d . . . . .
H01E H 0.2471 0.4363 0.7907 0.044 Uiso 1 1 calc R . . . .
H01F H 0.2858 0.4588 0.9369 0.044 Uiso 1 1 calc R . . . .
C01D C 0.54440(16) 0.3790(2) 0.7084(3) 0.0334(7) Uani 1 1 d . . . . .
H01G H 0.5415 0.3324 0.6470 0.050 Uiso 1 1 calc GR . . . .
H01H H 0.5771 0.3662 0.7889 0.050 Uiso 1 1 calc GR . . . .
H01I H 0.5598 0.4281 0.6663 0.050 Uiso 1 1 calc GR . . . .
C01E C -0.05409(17) 1.1035(2) 0.8152(3) 0.0404(8) Uani 1 1 d . . . . .
H01J H -0.0594 1.1580 0.8531 0.061 Uiso 1 1 calc GR . . . .
H01K H -0.0581 1.0611 0.8814 0.061 Uiso 1 1 calc GR . . . .
H01L H -0.0898 1.0953 0.7374 0.061 Uiso 1 1 calc GR . . . .


_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
P001 F004 1.600(2) . ?
P001 F006 1.577(2) . ?
P001 F008 1.583(2) . ?
P001 F009 1.581(2) . ?
P001 F00G 1.599(3) . ?
P001 F00J 1.573(3) . ?
P002 F00B 1.569(3) . ?
P002 F00H 1.582(3) . ?
P002 F00I 1.614(3) . ?
P002 F00L 1.585(3) . ?
P002 F00M 1.576(3) . ?
P002 F00Y 1.576(3) . ?
O003 C00Q 1.212(4) . ?
O005 C017 1.223(4) . ?
O007 C00U 1.212(4) . ?
O00A C010 1.216(4) . ?
N00C C00X 1.348(4) . ?
N00C C00Z 1.335(4) . ?
N00C C01D 1.481(4) . ?
N00D C01A 1.336(4) . ?
N00D C01B 1.350(4) . ?
N00D C01E 1.474(4) . ?
N00E C00U 1.404(4) . ?
N00E C017 1.399(4) . ?
N00E C01C 1.479(4) . ?
N00F C00Q 1.396(4) . ?
N00F C010 1.407(4) . ?
N00F C018 1.469(4) . ?
C00K C00N 1.415(4) . ?
C00K C00O 1.415(4) . ?
C00K C00T 1.419(4) . ?
C00N C00P 1.414(4) . ?
C00N C00R 1.413(4) . ?
C00O C00Q 1.481(4) . ?
C00O C00S 1.379(4) . ?
C00P C00U 1.482(5) . ?
C00P C00W 1.381(4) . ?
C00R C012 1.380(4) . ?
C00R C017 1.478(5) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.389(5) . ?
C00T C010 1.472(5) . ?
C00T C019 1.377(4) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.361(5) . ?
C00V C013 1.390(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.385(4) . ?
C011 C015 1.384(4) . ?
C011 C016 1.377(5) . ?
C011 C018 1.511(4) . ?
C012 H012 0.9500 . ?
C012 C019 1.400(5) . ?
C013 C014 1.387(4) . ?
C013 C01C 1.504(4) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01B 1.361(5) . ?
C016 H016 0.9500 . ?
C016 C01A 1.378(5) . ?
C018 H01A 0.9900 . ?
C018 H01B 0.9900 . ?
C019 H019 0.9500 . ?
C01A H01C 0.9500 . ?
C01B H01D 0.9500 . ?
C01C H01E 0.9900 . ?
C01C H01F 0.9900 . ?
C01D H01G 0.9800 . ?
C01D H01H 0.9800 . ?
C01D H01I 0.9800 . ?
C01E H01J 0.9800 . ?
C01E H01K 0.9800 . ?
C01E H01L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F006 P001 F004 179.00(17) . . ?
F006 P001 F008 91.01(13) . . ?
F006 P001 F009 90.58(12) . . ?
F006 P001 F00G 91.41(16) . . ?
F008 P001 F004 88.67(12) . . ?
F008 P001 F00G 88.02(16) . . ?
F009 P001 F004 89.79(12) . . ?
F009 P001 F008 176.70(16) . . ?
F009 P001 F00G 89.05(16) . . ?
F00G P001 F004 89.53(15) . . ?
F00J P001 F004 88.72(16) . . ?
F00J P001 F006 90.35(17) . . ?
F00J P001 F008 92.90(18) . . ?
F00J P001 F009 89.98(18) . . ?
F00J P001 F00G 178.00(19) . . ?
F00B P002 F00H 90.57(15) . . ?
F00B P002 F00I 89.94(15) . . ?
F00B P002 F00L 178.6(2) . . ?
F00B P002 F00M 90.47(17) . . ?
F00B P002 F00Y 91.4(2) . . ?
F00H P002 F00I 89.13(18) . . ?
F00H P002 F00L 90.65(19) . . ?
F00L P002 F00I 90.72(19) . . ?
F00M P002 F00H 89.23(18) . . ?
F00M P002 F00I 178.3(2) . . ?
F00M P002 F00L 88.9(2) . . ?
F00Y P002 F00H 176.4(2) . . ?
F00Y P002 F00I 87.8(2) . . ?
F00Y P002 F00L 87.4(2) . . ?
F00Y P002 F00M 93.8(2) . . ?
C00X N00C C01D 119.1(2) . . ?
C00Z N00C C00X 121.2(3) . . ?
C00Z N00C C01D 119.5(2) . . ?
C01A N00D C01B 120.8(3) . . ?
C01A N00D C01E 119.5(3) . . ?
C01B N00D C01E 119.7(3) . . ?
C00U N00E C01C 117.6(3) . . ?
C017 N00E C00U 125.6(3) . . ?
C017 N00E C01C 116.8(3) . . ?
C00Q N00F C010 125.1(3) . . ?
C00Q N00F C018 117.4(2) . . ?
C010 N00F C018 117.5(3) . . ?
C00N C00K C00T 119.7(3) . . ?
C00O C00K C00N 119.1(3) . . ?
C00O C00K C00T 121.2(3) . . ?
C00P C00N C00K 119.3(3) . . ?
C00R C00N C00K 119.1(3) . . ?
C00R C00N C00P 121.6(3) . . ?
C00K C00O C00Q 119.5(3) . . ?
C00S C00O C00K 120.2(3) . . ?
C00S C00O C00Q 120.3(3) . . ?
C00N C00P C00U 119.9(3) . . ?
C00W C00P C00N 120.2(3) . . ?
C00W C00P C00U 119.9(3) . . ?
O003 C00Q N00F 120.3(3) . . ?
O003 C00Q C00O 122.5(3) . . ?
N00F C00Q C00O 117.2(2) . . ?
C00N C00R C017 119.4(3) . . ?
C012 C00R C00N 120.2(3) . . ?
C012 C00R C017 120.3(3) . . ?
C00O C00S H00S 119.6 . . ?
C00O C00S C00W 120.7(3) . . ?
C00W C00S H00S 119.6 . . ?
C00K C00T C010 120.0(3) . . ?
C019 C00T C00K 119.6(3) . . ?
C019 C00T C010 120.4(3) . . ?
O007 C00U N00E 120.8(3) . . ?
O007 C00U C00P 122.9(3) . . ?
N00E C00U C00P 116.3(3) . . ?
C00X C00V H00V 120.0 . . ?
C00X C00V C013 120.1(3) . . ?
C013 C00V H00V 120.0 . . ?
C00P C00W C00S 120.5(3) . . ?
C00P C00W H00W 119.7 . . ?
C00S C00W H00W 119.7 . . ?
N00C C00X C00V 120.5(3) . . ?
N00C C00X H00X 119.7 . . ?
C00V C00X H00X 119.7 . . ?
N00C C00Z H00Z 119.9 . . ?
N00C C00Z C014 120.2(3) . . ?
C014 C00Z H00Z 119.9 . . ?
O00A C010 N00F 120.2(3) . . ?
O00A C010 C00T 122.9(3) . . ?
N00F C010 C00T 116.9(3) . . ?
C015 C011 C018 120.9(3) . . ?
C016 C011 C015 118.6(3) . . ?
C016 C011 C018 120.3(3) . . ?
C00R C012 H012 119.8 . . ?
C00R C012 C019 120.5(3) . . ?
C019 C012 H012 119.8 . . ?
C00V C013 C01C 121.0(3) . . ?
C014 C013 C00V 118.3(3) . . ?
C014 C013 C01C 120.7(3) . . ?
C00Z C014 C013 119.6(3) . . ?
C00Z C014 H014 120.2 . . ?
C013 C014 H014 120.2 . . ?
C011 C015 H015 120.2 . . ?
C01B C015 C011 119.5(3) . . ?
C01B C015 H015 120.2 . . ?
C011 C016 H016 119.9 . . ?
C011 C016 C01A 120.1(3) . . ?
C01A C016 H016 119.9 . . ?
O005 C017 N00E 119.8(3) . . ?
O005 C017 C00R 123.0(3) . . ?
N00E C017 C00R 117.1(3) . . ?
N00F C018 C011 108.3(2) . . ?
N00F C018 H01A 110.0 . . ?
N00F C018 H01B 110.0 . . ?
C011 C018 H01A 110.0 . . ?
C011 C018 H01B 110.0 . . ?
H01A C018 H01B 108.4 . . ?
C00T C019 C012 120.9(3) . . ?
C00T C019 H019 119.6 . . ?
C012 C019 H019 119.6 . . ?
N00D C01A C016 120.0(3) . . ?
N00D C01A H01C 120.0 . . ?
C016 C01A H01C 120.0 . . ?
N00D C01B C015 120.9(3) . . ?
N00D C01B H01D 119.6 . . ?
C015 C01B H01D 119.6 . . ?
N00E C01C C013 109.8(3) . . ?
N00E C01C H01E 109.7 . . ?
N00E C01C H01F 109.7 . . ?
C013 C01C H01E 109.7 . . ?
C013 C01C H01F 109.7 . . ?
H01E C01C H01F 108.2 . . ?
N00C C01D H01G 109.5 . . ?
N00C C01D H01H 109.5 . . ?
N00C C01D H01I 109.5 . . ?
H01G C01D H01H 109.5 . . ?
H01G C01D H01I 109.5 . . ?
H01H C01D H01I 109.5 . . ?
N00D C01E H01J 109.5 . . ?
N00D C01E H01K 109.5 . . ?
N00D C01E H01L 109.5 . . ?
H01J C01E H01K 109.5 . . ?
H01J C01E H01L 109.5 . . ?
H01K C01E H01L 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
N00C C00Z C014 C013 -1.4(5) . . . . ?
C00K C00N C00P C00U -179.9(2) . . . . ?
C00K C00N C00P C00W 0.1(4) . . . . ?
C00K C00N C00R C012 -0.1(4) . . . . ?
C00K C00N C00R C017 177.9(2) . . . . ?
C00K C00O C00Q O003 176.5(3) . . . . ?
C00K C00O C00Q N00F -3.4(4) . . . . ?
C00K C00O C00S C00W 0.1(4) . . . . ?
C00K C00T C010 O00A 176.7(3) . . . . ?
C00K C00T C010 N00F -2.6(4) . . . . ?
C00K C00T C019 C012 0.0(4) . . . . ?
C00N C00K C00O C00Q 179.9(2) . . . . ?
C00N C00K C00O C00S 0.1(4) . . . . ?
C00N C00K C00T C010 -176.9(2) . . . . ?
C00N C00K C00T C019 0.8(4) . . . . ?
C00N C00P C00U O007 -177.6(3) . . . . ?
C00N C00P C00U N00E 2.1(4) . . . . ?
C00N C00P C00W C00S 0.1(4) . . . . ?
C00N C00R C012 C019 0.9(4) . . . . ?
C00N C00R C017 O005 -176.1(3) . . . . ?
C00N C00R C017 N00E 2.0(4) . . . . ?
C00O C00K C00N C00P -0.2(4) . . . . ?
C00O C00K C00N C00R 179.7(2) . . . . ?
C00O C00K C00T C010 2.7(4) . . . . ?
C00O C00K C00T C019 -179.7(3) . . . . ?
C00O C00S C00W C00P -0.2(4) . . . . ?
C00P C00N C00R C012 179.8(3) . . . . ?
C00P C00N C00R C017 -2.3(4) . . . . ?
C00Q N00F C010 O00A -179.9(3) . . . . ?
C00Q N00F C010 C00T -0.6(4) . . . . ?
C00Q N00F C018 C011 78.6(3) . . . . ?
C00Q C00O C00S C00W -179.7(3) . . . . ?
C00R C00N C00P C00U 0.2(4) . . . . ?
C00R C00N C00P C00W -179.8(3) . . . . ?
C00R C012 C019 C00T -0.8(4) . . . . ?
C00S C00O C00Q O003 -3.7(4) . . . . ?
C00S C00O C00Q N00F 176.5(2) . . . . ?
C00T C00K C00N C00P 179.4(2) . . . . ?
C00T C00K C00N C00R -0.7(4) . . . . ?
C00T C00K C00O C00Q 0.4(4) . . . . ?
C00T C00K C00O C00S -179.5(3) . . . . ?
C00U N00E C017 O005 178.5(3) . . . . ?
C00U N00E C017 C00R 0.4(4) . . . . ?
C00U N00E C01C C013 100.3(3) . . . . ?
C00U C00P C00W C00S -179.9(3) . . . . ?
C00V C013 C014 C00Z 3.1(5) . . . . ?
C00V C013 C01C N00E -68.2(4) . . . . ?
C00W C00P C00U O007 2.4(4) . . . . ?
C00W C00P C00U N00E -177.9(3) . . . . ?
C00X N00C C00Z C014 -1.0(5) . . . . ?
C00X C00V C013 C014 -2.5(5) . . . . ?
C00X C00V C013 C01C 175.3(3) . . . . ?
C00Z N00C C00X C00V 1.7(5) . . . . ?
C010 N00F C00Q O003 -176.3(3) . . . . ?
C010 N00F C00Q C00O 3.6(4) . . . . ?
C010 N00F C018 C011 -98.9(3) . . . . ?
C010 C00T C019 C012 177.7(3) . . . . ?
C011 C015 C01B N00D 0.3(5) . . . . ?
C011 C016 C01A N00D 1.0(5) . . . . ?
C012 C00R C017 O005 1.9(4) . . . . ?
C012 C00R C017 N00E 179.9(3) . . . . ?
C013 C00V C00X N00C 0.1(5) . . . . ?
C014 C013 C01C N00E 109.5(3) . . . . ?
C015 C011 C016 C01A -2.4(5) . . . . ?
C015 C011 C018 N00F 74.1(4) . . . . ?
C016 C011 C015 C01B 1.7(5) . . . . ?
C016 C011 C018 N00F -102.1(3) . . . . ?
C017 N00E C00U O007 177.3(3) . . . . ?
C017 N00E C00U C00P -2.4(4) . . . . ?
C017 N00E C01C C013 -79.8(3) . . . . ?
C017 C00R C012 C019 -177.1(3) . . . . ?
C018 N00F C00Q O003 6.4(4) . . . . ?
C018 N00F C00Q C00O -173.7(2) . . . . ?
C018 N00F C010 O00A -2.6(4) . . . . ?
C018 N00F C010 C00T 176.7(2) . . . . ?
C018 C011 C015 C01B -174.6(3) . . . . ?
C018 C011 C016 C01A 173.9(3) . . . . ?
C019 C00T C010 O00A -0.9(4) . . . . ?
C019 C00T C010 N00F 179.8(3) . . . . ?
C01A N00D C01B C015 -1.8(5) . . . . ?
C01B N00D C01A C016 1.2(5) . . . . ?
C01C N00E C00U O007 -2.8(4) . . . . ?
C01C N00E C00U C00P 177.6(2) . . . . ?
C01C N00E C017 O005 -1.5(4) . . . . ?
C01C N00E C017 C00R -179.6(2) . . . . ?
C01C C013 C014 C00Z -174.6(3) . . . . ?
C01D N00C C00X C00V -174.5(3) . . . . ?
C01D N00C C00Z C014 175.1(3) . . . . ?
C01E N00D C01A C016 -178.9(3) . . . . ?
C01E N00D C01B C015 178.3(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 0.249 0.250 -0.059 228.4 48.4 ?
2 0.751 0.750 -0.676 228.4 48.4 ?

_shelx_SHELXL_version_number     2014/7
_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_sdqni5
_database_code_depnum_ccdc_archive 'CCDC 1560252'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_date             2017-05-11T16:38:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C46 H38 N10 Ni O6 S2'
_chemical_formula_moiety         'Ni, 2(C14 H11 N4 O2 S), (C18 H12 N2), 2(O H2)'
_chemical_formula_weight         949.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9807(9)
_cell_length_b                   12.2072(14)
_cell_length_c                   17.381(2)
_cell_angle_alpha                84.137(10)
_cell_angle_beta                 73.892(9)
_cell_angle_gamma                67.836(9)
_cell_volume                     2261.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2621
_cell_measurement_theta_min      3.549
_cell_measurement_theta_max      24.976

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.095
_exptl_crystal_description       
;
        'fragment'
;
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_F_000             984

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        'Fri Sep 11 14:18:13 2015'
;
_exptl_absorpt_correction_T_min  0.83504
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_orient_matrix_ub_11      -0.0089714
_diffrn_orient_matrix_ub_12      0.0370923
_diffrn_orient_matrix_ub_13      0.0317792
_diffrn_orient_matrix_ub_21      -0.0655383
_diffrn_orient_matrix_ub_22      0.0197471
_diffrn_orient_matrix_ub_23      0.0057752
_diffrn_orient_matrix_ub_31      -0.0023766
_diffrn_orient_matrix_ub_32      -0.0465912
_diffrn_orient_matrix_ub_33      0.0275856
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_number            20532
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.831
_reflns_Friedel_coverage         0
_reflns_number_total             10504
_reflns_number_gt                5499
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        'Fri Sep 11 14:18:13 2015'
;
_computing_cell_refinement       
;
        'Fri Sep 11 14:18:13 2015'
;
_computing_data_reduction        
;
        'Fri Sep 11 14:18:13 2015'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1005P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10504
_refine_ls_number_parameters     596
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.067
_refine_ls_wR_factor_ref         0.2148
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Ni Ni 0.46604(5) 0.22418(4) 0.20888(3) 0.03900(19) Uani 1 1 d . . . . .
S112 S 0.15130(10) 0.40742(9) 0.22845(6) 0.0423(3) Uani 1 1 d . . . . .
S212 S 0.76223(12) 0.01655(10) 0.16919(8) 0.0577(3) Uani 1 1 d . . . . .
O113 O 0.1600(3) 0.3438(3) 0.16037(17) 0.0506(8) Uani 1 1 d . . . . .
O114 O 0.0923(3) 0.5345(2) 0.22727(19) 0.0539(8) Uani 1 1 d . . . . .
N11 N 0.4507(3) 0.3796(3) 0.2718(2) 0.0410(8) Uani 1 1 d . . . . .
N111 N 0.2908(3) 0.3677(3) 0.2369(2) 0.0389(8) Uani 1 1 d . . . . .
O213 O 0.7289(3) -0.0232(3) 0.1066(2) 0.0704(10) Uani 1 1 d . . . . .
N320 N 0.4083(3) 0.1152(3) 0.1575(2) 0.0436(9) Uani 1 1 d . . . . .
N31 N 0.5189(3) 0.2667(3) 0.0890(2) 0.0423(8) Uani 1 1 d . . . . .
N21 N 0.4772(4) 0.1592(3) 0.3339(2) 0.0473(9) Uani 1 1 d . . . . .
N211 N 0.6360(4) 0.1069(3) 0.2252(2) 0.0522(10) Uani 1 1 d . . . . .
O214 O 0.8279(4) -0.0733(3) 0.2179(2) 0.0812(12) Uani 1 1 d . . . . .
N18 N 0.3078(4) 0.5863(3) 0.3626(2) 0.0569(10) Uani 1 1 d . . . . .
N28 N 0.6307(4) 0.0855(4) 0.4399(3) 0.0631(11) Uani 1 1 d . . . . .
C110 C 0.3295(4) 0.4311(3) 0.2773(2) 0.0372(9) Uani 1 1 d . . . . .
C115 C 0.0664(4) 0.3552(4) 0.3133(2) 0.0407(10) Uani 1 1 d . . . . .
N121 N -0.1164(4) 0.2222(4) 0.5186(2) 0.0720(13) Uani 1 1 d D . . . .
H122 H -0.1438 0.1676 0.5143 0.108 Uiso 1 1 d DR U . . .
H123 H -0.1699 0.2723 0.5565 0.108 Uiso 1 1 d DR U . . .
C12 C 0.5057(4) 0.4266(4) 0.3127(3) 0.0464(11) Uani 1 1 d . . . . .
C116 C 0.0693(4) 0.2408(4) 0.3145(3) 0.0467(11) Uani 1 1 d . . . . .
H116 H 0.1135 0.1928 0.2695 0.056 Uiso 1 1 calc R U . . .
C310 C 0.4750(4) 0.2220(4) 0.0425(3) 0.0466(11) Uani 1 1 d . . . . .
C319 C 0.3482(4) 0.0399(4) 0.1959(3) 0.0459(11) Uani 1 1 d . . . . .
C17 C 0.4320(5) 0.5313(4) 0.3581(3) 0.0494(11) Uani 1 1 d . . . . .
C311 C 0.4050(4) 0.1451(4) 0.0816(3) 0.0478(11) Uani 1 1 d . . . . .
C19 C 0.2573(4) 0.5395(4) 0.3236(3) 0.0498(11) Uani 1 1 d . . . . .
H19 H 0.1729 0.5767 0.3257 0.06 Uiso 1 1 calc R U . . .
C118 C -0.0605(4) 0.2691(4) 0.4510(3) 0.0492(11) Uani 1 1 d . . . . .
C22 C 0.4263(5) 0.1768(4) 0.4143(3) 0.0488(11) Uani 1 1 d . . . . .
C210 C 0.5998(4) 0.1059(4) 0.3066(3) 0.0473(11) Uani 1 1 d . . . . .
C120 C -0.0020(4) 0.4272(4) 0.3808(3) 0.0491(11) Uani 1 1 d . . . . .
H120 H -0.006 0.5048 0.3798 0.059 Uiso 1 1 calc R U . . .
C119 C -0.0638(4) 0.3841(4) 0.4486(3) 0.0502(11) Uani 1 1 d . . . . .
H119 H -0.1081 0.4327 0.4933 0.06 Uiso 1 1 calc R U . . .
C32 C 0.5890(4) 0.3350(4) 0.0549(3) 0.0465(11) Uani 1 1 d . . . . .
C117 C 0.0076(4) 0.1979(4) 0.3813(3) 0.0496(11) Uani 1 1 d . . . . .
H117 H 0.0101 0.1208 0.3812 0.06 Uiso 1 1 calc R U . . .
C215 C 0.8522(4) 0.1013(4) 0.1236(3) 0.0510(11) Uani 1 1 d . . . . .
C314 C 0.2781(5) 0.0021(4) 0.1584(3) 0.0541(12) Uani 1 1 d . . . . .
C318 C 0.3560(5) -0.0017(4) 0.2737(3) 0.0570(13) Uani 1 1 d . . . . .
H318 H 0.403 0.0209 0.2989 0.068 Uiso 1 1 calc R U . . .
C13 C 0.6319(5) 0.3742(4) 0.3097(3) 0.0599(13) Uani 1 1 d . . . . .
H13 H 0.6803 0.3056 0.2796 0.072 Uiso 1 1 calc R U . . .
C27 C 0.5035(5) 0.1407(4) 0.4678(3) 0.0573(13) Uani 1 1 d . . . . .
C33 C 0.6363(4) 0.3828(4) 0.1016(3) 0.0566(13) Uani 1 1 d . . . . .
H33 H 0.62 0.3685 0.1564 0.068 Uiso 1 1 calc R U . . .
C29 C 0.6755(5) 0.0687(4) 0.3632(4) 0.0619(14) Uani 1 1 d . . . . .
H29 H 0.7612 0.0305 0.3435 0.074 Uiso 1 1 calc R U . . .
C216 C 0.8771(5) 0.1213(4) 0.0426(3) 0.0572(13) Uani 1 1 d . . . . .
H216 H 0.8472 0.088 0.0108 0.069 Uiso 1 1 calc R U . . .
N221 N 1.0523(5) 0.3151(5) 0.0204(3) 0.0920(16) Uani 1 1 d D . . . .
H222 H 1.0759 0.3413 0.0541 0.138 Uiso 1 1 d DR U . . .
H223 H 1.0748 0.3254 -0.0307 0.138 Uiso 1 1 d DR U . . .
C220 C 0.8987(5) 0.1512(5) 0.1703(3) 0.0660(14) Uani 1 1 d . . . . .
H220 H 0.8844 0.1364 0.225 0.079 Uiso 1 1 calc R U . . .
C37 C 0.6132(5) 0.3571(4) -0.0288(3) 0.0655(15) Uani 1 1 d . . . . .
C217 C 0.9455(5) 0.1897(4) 0.0081(3) 0.0618(13) Uani 1 1 d . . . . .
H217 H 0.9632 0.2008 -0.0471 0.074 Uiso 1 1 calc R U . . .
C312 C 0.3416(5) 0.1073(4) 0.0406(3) 0.0619(13) Uani 1 1 d . . . . .
H312 H 0.3431 0.1286 -0.0125 0.074 Uiso 1 1 calc R U . . .
C218 C 0.9884(5) 0.2425(5) 0.0540(4) 0.0636(14) Uani 1 1 d . . . . .
C23 C 0.2980(5) 0.2301(4) 0.4450(3) 0.0604(13) Uani 1 1 d . . . . .
H23 H 0.2466 0.2544 0.4103 0.073 Uiso 1 1 calc R U . . .
C313 C 0.2772(5) 0.0386(5) 0.0800(3) 0.0686(15) Uani 1 1 d . . . . .
H313 H 0.2315 0.0153 0.0539 0.082 Uiso 1 1 calc R U . . .
C315 C 0.2146(6) -0.0710(5) 0.2009(4) 0.0766(17) Uani 1 1 d . . . . .
H315 H 0.1663 -0.0941 0.1771 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4881(6) 0.5791(5) 0.4000(3) 0.0754(16) Uani 1 1 d . . . . .
H16 H 0.441 0.6476 0.4303 0.091 Uiso 1 1 calc R U . . .
C39 C 0.4962(5) 0.2419(4) -0.0403(3) 0.0659(15) Uani 1 1 d . . . . .
H39 H 0.4634 0.2102 -0.071 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2463(6) 0.2474(5) 0.5253(3) 0.0730(16) Uani 1 1 d . . . . .
H24 H 0.1603 0.2824 0.5452 0.088 Uiso 1 1 calc R U . . .
C317 C 0.2962(6) -0.0740(5) 0.3121(3) 0.0748(17) Uani 1 1 d . . . . .
H317 H 0.3035 -0.1016 0.3631 0.09 Uiso 1 1 calc R U . . .
C38 C 0.5656(6) 0.3082(5) -0.0746(3) 0.0746(17) Uani 1 1 d . . . . .
H38 H 0.5814 0.3211 -0.1295 0.089 Uiso 1 1 calc R U . . .
C34 C 0.7059(5) 0.4501(4) 0.0689(4) 0.0715(16) Uani 1 1 d . . . . .
H34 H 0.7374 0.4808 0.1012 0.086 Uiso 1 1 calc R U . . .
C219 C 0.9651(5) 0.2216(5) 0.1362(4) 0.0741(16) Uani 1 1 d . . . . .
H219 H 0.9947 0.2555 0.1679 0.089 Uiso 1 1 calc R U . . .
C316 C 0.2230(6) -0.1078(5) 0.2756(4) 0.0787(17) Uani 1 1 d . . . . .
H316 H 0.1802 -0.1557 0.303 0.094 Uiso 1 1 calc R U . . .
C14 C 0.6861(6) 0.4215(5) 0.3502(4) 0.0789(17) Uani 1 1 d . . . . .
H14 H 0.7708 0.3861 0.3474 0.095 Uiso 1 1 calc R U . . .
C25 C 0.3239(7) 0.2119(5) 0.5775(4) 0.0805(18) Uani 1 1 d . . . . .
H25 H 0.2885 0.224 0.6322 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4491(7) 0.1604(5) 0.5501(4) 0.0734(16) Uani 1 1 d . . . . .
H26 H 0.499 0.1381 0.5858 0.088 Uiso 1 1 calc R U . . .
C36 C 0.6874(6) 0.4277(5) -0.0615(4) 0.0815(19) Uani 1 1 d . . . . .
H36 H 0.7061 0.4422 -0.1162 0.098 Uiso 1 1 calc R U . . .
C35 C 0.7300(6) 0.4729(5) -0.0134(4) 0.083(2) Uani 1 1 d . . . . .
H35 H 0.7763 0.5201 -0.0353 0.1 Uiso 1 1 calc R U . . .
C15 C 0.6122(6) 0.5243(6) 0.3958(4) 0.0838(19) Uani 1 1 d . . . . .
H15 H 0.6486 0.556 0.424 0.101 Uiso 1 1 calc R U . . .
O2W O 0.8632(5) -0.0001(4) 0.4808(3) 0.1274(19) Uani 1 1 d . . . . .
H21W H 0.8059 -0.0204 0.4743 0.191 Uiso 1 1 d R U . . .
H22W H 0.9252 -0.0629 0.4834 0.191 Uiso 1 1 d R U . . .
O1W O -0.1206(8) 0.6805(6) 0.1632(5) 0.141(3) Uani 0.752(8) 1 d . . P . .
H11W H -0.1762 0.6568 0.1934 0.211 Uiso 0.752(8) 1 d R U P . .
H12W H -0.1481 0.7554 0.1666 0.211 Uiso 0.752(8) 1 d R U P . .
O3W O 0.992(2) -0.2326(15) 0.3073(16) 0.143(11) Uani 0.248(8) 1 d . . P . .
H31W H 0.9575 -0.1815 0.2757 0.214 Uiso 0.248(8) 1 d R U P . .
H32W H 1.03 -0.2982 0.2823 0.214 Uiso 0.248(8) 1 d R U P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ni N211 2.078(4) . ?
Ni N31 2.075(3) . ?
Ni N320 2.080(3) . ?
Ni N111 2.132(3) . ?
Ni N11 2.209(3) . ?
Ni N21 2.257(4) . ?
S112 O114 1.443(3) . ?
S112 O113 1.440(3) . ?
S112 N111 1.600(3) . ?
S112 C115 1.755(4) . ?
S212 O214 1.438(4) . ?
S212 O213 1.440(4) . ?
S212 N211 1.611(4) . ?
S212 C215 1.749(5) . ?
N11 C110 1.326(5) . ?
N11 C12 1.378(5) . ?
N111 C110 1.368(5) . ?
N320 C311 1.339(5) . ?
N320 C319 1.384(5) . ?
N31 C310 1.331(5) . ?
N31 C32 1.379(5) . ?
N21 C210 1.327(6) . ?
N21 C22 1.365(6) . ?
N211 C210 1.360(6) . ?
N18 C19 1.311(6) . ?
N18 C17 1.365(6) . ?
N28 C29 1.299(6) . ?
N28 C27 1.375(7) . ?
C110 C19 1.455(6) . ?
C115 C116 1.382(6) . ?
C115 C120 1.398(6) . ?
N121 C118 1.368(6) . ?
N121 H122 0.864 . ?
N121 H123 0.8782 . ?
C12 C13 1.389(6) . ?
C12 C17 1.415(6) . ?
C116 C117 1.364(6) . ?
C116 H116 0.93 . ?
C310 C39 1.402(6) . ?
C310 C311 1.481(6) . ?
C319 C318 1.409(6) . ?
C319 C314 1.414(6) . ?
C17 C16 1.406(7) . ?
C311 C312 1.389(6) . ?
C19 H19 0.93 . ?
C118 C119 1.386(6) . ?
C118 C117 1.422(6) . ?
C22 C23 1.390(7) . ?
C22 C27 1.414(7) . ?
C210 C29 1.445(6) . ?
C120 C119 1.377(6) . ?
C120 H120 0.93 . ?
C119 H119 0.93 . ?
C32 C33 1.386(7) . ?
C32 C37 1.419(7) . ?
C117 H117 0.93 . ?
C215 C216 1.372(6) . ?
C215 C220 1.395(6) . ?
C314 C313 1.392(7) . ?
C314 C315 1.410(7) . ?
C318 C317 1.354(6) . ?
C318 H318 0.93 . ?
C13 C14 1.368(7) . ?
C13 H13 0.93 . ?
C27 C26 1.403(7) . ?
C33 C34 1.361(6) . ?
C33 H33 0.93 . ?
C29 H29 0.93 . ?
C216 C217 1.367(7) . ?
C216 H216 0.93 . ?
N221 C218 1.367(7) . ?
N221 H222 0.851 . ?
N221 H223 0.8642 . ?
C220 C219 1.369(7) . ?
C220 H220 0.93 . ?
C37 C38 1.386(8) . ?
C37 C36 1.433(8) . ?
C217 C218 1.378(7) . ?
C217 H217 0.93 . ?
C312 C313 1.358(7) . ?
C312 H312 0.93 . ?
C218 C219 1.394(8) . ?
C23 C24 1.363(7) . ?
C23 H23 0.93 . ?
C313 H313 0.93 . ?
C315 C316 1.347(8) . ?
C315 H315 0.93 . ?
C16 C15 1.364(8) . ?
C16 H16 0.93 . ?
C39 C38 1.354(8) . ?
C39 H39 0.93 . ?
C24 C25 1.399(8) . ?
C24 H24 0.93 . ?
C317 C316 1.407(8) . ?
C317 H317 0.93 . ?
C38 H38 0.93 . ?
C34 C35 1.400(8) . ?
C34 H34 0.93 . ?
C219 H219 0.93 . ?
C316 H316 0.93 . ?
C14 C15 1.401(8) . ?
C14 H14 0.93 . ?
C25 C26 1.351(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C36 C35 1.344(8) . ?
C36 H36 0.93 . ?
C35 H35 0.93 . ?
C15 H15 0.93 . ?
O2W H21W 0.85 . ?
O2W H22W 0.8499 . ?
O1W H11W 0.85 . ?
O1W H12W 0.85 . ?
O3W H31W 0.85 . ?
O3W H32W 0.8499 . ?

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
N211 Ni N31 100.64(15) . . ?
N211 Ni N320 101.64(14) . . ?
N31 Ni N320 79.89(14) . . ?
N211 Ni N111 156.97(15) . . ?
N31 Ni N111 96.17(13) . . ?
N320 Ni N111 96.69(13) . . ?
N211 Ni N11 99.09(14) . . ?
N31 Ni N11 103.09(13) . . ?
N320 Ni N11 158.12(13) . . ?
N111 Ni N11 61.52(12) . . ?
N211 Ni N21 61.46(15) . . ?
N31 Ni N21 160.96(14) . . ?
N320 Ni N21 108.79(13) . . ?
N111 Ni N21 99.49(13) . . ?
N11 Ni N21 75.38(12) . . ?
O114 S112 O113 116.92(19) . . ?
O114 S112 N111 111.45(18) . . ?
O113 S112 N111 105.86(18) . . ?
O114 S112 C115 107.80(19) . . ?
O113 S112 C115 107.18(19) . . ?
N111 S112 C115 107.18(19) . . ?
O214 S212 O213 116.8(2) . . ?
O214 S212 N211 109.6(2) . . ?
O213 S212 N211 107.6(2) . . ?
O214 S212 C215 109.5(2) . . ?
O213 S212 C215 107.0(2) . . ?
N211 S212 C215 105.7(2) . . ?
C110 N11 C12 119.6(4) . . ?
C110 N11 Ni 92.4(2) . . ?
C12 N11 Ni 146.7(3) . . ?
C110 N111 S112 124.1(3) . . ?
C110 N111 Ni 94.6(2) . . ?
S112 N111 Ni 141.14(19) . . ?
C311 N320 C319 118.0(4) . . ?
C311 N320 Ni 112.2(3) . . ?
C319 N320 Ni 127.9(3) . . ?
C310 N31 C32 119.1(4) . . ?
C310 N31 Ni 112.8(3) . . ?
C32 N31 Ni 128.1(3) . . ?
C210 N21 C22 119.2(4) . . ?
C210 N21 Ni 89.5(3) . . ?
C22 N21 Ni 147.5(3) . . ?
C210 N211 S212 126.2(3) . . ?
C210 N211 Ni 96.5(3) . . ?
S212 N211 Ni 135.8(2) . . ?
C19 N18 C17 118.3(4) . . ?
C29 N28 C27 117.1(5) . . ?
N11 C110 N111 111.1(4) . . ?
N11 C110 C19 119.6(4) . . ?
N111 C110 C19 129.3(4) . . ?
C116 C115 C120 119.3(4) . . ?
C116 C115 S112 120.0(3) . . ?
C120 C115 S112 120.7(3) . . ?
C118 N121 H122 119.7 . . ?
C118 N121 H123 116.7 . . ?
H122 N121 H123 109.8 . . ?
N11 C12 C13 121.4(4) . . ?
N11 C12 C17 119.1(4) . . ?
C13 C12 C17 119.5(4) . . ?
C117 C116 C115 120.4(4) . . ?
C117 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
N31 C310 C39 122.7(4) . . ?
N31 C310 C311 116.9(4) . . ?
C39 C310 C311 120.3(4) . . ?
N320 C319 C318 120.6(4) . . ?
N320 C319 C314 121.1(4) . . ?
C318 C319 C314 118.2(4) . . ?
N18 C17 C16 119.3(5) . . ?
N18 C17 C12 121.6(4) . . ?
C16 C17 C12 119.1(5) . . ?
N320 C311 C312 123.4(4) . . ?
N320 C311 C310 115.6(4) . . ?
C312 C311 C310 121.0(4) . . ?
N18 C19 C110 121.7(4) . . ?
N18 C19 H19 119.1 . . ?
C110 C19 H19 119.1 . . ?
N121 C118 C119 122.1(4) . . ?
N121 C118 C117 119.9(4) . . ?
C119 C118 C117 117.9(4) . . ?
N21 C22 C23 120.7(5) . . ?
N21 C22 C27 120.3(5) . . ?
C23 C22 C27 119.0(5) . . ?
N21 C210 N211 111.4(4) . . ?
N21 C210 C29 118.9(5) . . ?
N211 C210 C29 129.3(5) . . ?
C119 C120 C115 120.6(4) . . ?
C119 C120 H120 119.7 . . ?
C115 C120 H120 119.7 . . ?
C120 C119 C118 120.8(4) . . ?
C120 C119 H119 119.6 . . ?
C118 C119 H119 119.6 . . ?
N31 C32 C33 120.6(4) . . ?
N31 C32 C37 120.1(5) . . ?
C33 C32 C37 119.4(4) . . ?
C116 C117 C118 121.0(4) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C216 C215 C220 118.9(5) . . ?
C216 C215 S212 121.4(4) . . ?
C220 C215 S212 119.7(4) . . ?
C313 C314 C315 123.2(5) . . ?
C313 C314 C319 117.5(4) . . ?
C315 C314 C319 119.2(5) . . ?
C317 C318 C319 121.0(5) . . ?
C317 C318 H318 119.5 . . ?
C319 C318 H318 119.5 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N28 C27 C26 119.9(5) . . ?
N28 C27 C22 120.8(5) . . ?
C26 C27 C22 119.3(5) . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
N28 C29 C210 123.7(5) . . ?
N28 C29 H29 118.1 . . ?
C210 C29 H29 118.1 . . ?
C217 C216 C215 120.7(5) . . ?
C217 C216 H216 119.7 . . ?
C215 C216 H216 119.7 . . ?
C218 N221 H222 113.1 . . ?
C218 N221 H223 123 . . ?
H222 N221 H223 123.4 . . ?
C219 C220 C215 120.6(5) . . ?
C219 C220 H220 119.7 . . ?
C215 C220 H220 119.7 . . ?
C38 C37 C32 118.6(5) . . ?
C38 C37 C36 123.5(5) . . ?
C32 C37 C36 117.9(6) . . ?
C216 C217 C218 120.9(5) . . ?
C216 C217 H217 119.6 . . ?
C218 C217 H217 119.6 . . ?
C313 C312 C311 118.4(5) . . ?
C313 C312 H312 120.8 . . ?
C311 C312 H312 120.8 . . ?
N221 C218 C217 121.2(5) . . ?
N221 C218 C219 119.8(5) . . ?
C217 C218 C219 119.0(5) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C312 C313 C314 121.4(5) . . ?
C312 C313 H313 119.3 . . ?
C314 C313 H313 119.3 . . ?
C316 C315 C314 120.8(5) . . ?
C316 C315 H315 119.6 . . ?
C314 C315 H315 119.6 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C38 C39 C310 118.7(5) . . ?
C38 C39 H39 120.6 . . ?
C310 C39 H39 120.6 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C318 C317 C316 120.5(5) . . ?
C318 C317 H317 119.8 . . ?
C316 C317 H317 119.8 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C33 C34 C35 119.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C220 C219 C218 119.9(5) . . ?
C220 C219 H219 120 . . ?
C218 C219 H219 120 . . ?
C315 C316 C317 120.2(5) . . ?
C315 C316 H316 119.9 . . ?
C317 C316 H316 119.9 . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C35 C36 C37 120.4(6) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C35 C34 121.1(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
H21W O2W H22W 107.7 . . ?
H11W O1W H12W 107.7 . . ?
H31W O3W H32W 107.7 . . ?

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
O114 S112 N111 C110 31.4(4) . . . . ?
O113 S112 N111 C110 159.5(3) . . . . ?
C115 S112 N111 C110 -86.3(3) . . . . ?
O114 S112 N111 Ni -153.7(3) . . . . ?
O113 S112 N111 Ni -25.6(3) . . . . ?
C115 S112 N111 Ni 88.6(3) . . . . ?
O214 S212 N211 C210 4.8(5) . . . . ?
O213 S212 N211 C210 132.8(4) . . . . ?
C215 S212 N211 C210 -113.1(4) . . . . ?
O214 S212 N211 Ni -157.3(3) . . . . ?
O213 S212 N211 Ni -29.3(4) . . . . ?
C215 S212 N211 Ni 84.8(3) . . . . ?
C12 N11 C110 N111 -176.1(3) . . . . ?
Ni N11 C110 N111 -5.5(3) . . . . ?
C12 N11 C110 C19 2.8(6) . . . . ?
Ni N11 C110 C19 173.3(3) . . . . ?
S112 N111 C110 N11 -177.4(3) . . . . ?
Ni N111 C110 N11 5.8(3) . . . . ?
S112 N111 C110 C19 3.8(6) . . . . ?
Ni N111 C110 C19 -173.0(4) . . . . ?
O114 S112 C115 C116 155.1(3) . . . . ?
O113 S112 C115 C116 28.5(4) . . . . ?
N111 S112 C115 C116 -84.8(4) . . . . ?
O114 S112 C115 C120 -26.4(4) . . . . ?
O113 S112 C115 C120 -153.1(4) . . . . ?
N111 S112 C115 C120 93.7(4) . . . . ?
C110 N11 C12 C13 178.8(4) . . . . ?
Ni N11 C12 C13 16.2(8) . . . . ?
C110 N11 C12 C17 -1.9(6) . . . . ?
Ni N11 C12 C17 -164.5(4) . . . . ?
C120 C115 C116 C117 -1.0(7) . . . . ?
S112 C115 C116 C117 177.4(4) . . . . ?
C32 N31 C310 C39 -0.5(6) . . . . ?
Ni N31 C310 C39 178.3(4) . . . . ?
C32 N31 C310 C311 177.4(4) . . . . ?
Ni N31 C310 C311 -3.8(5) . . . . ?
C311 N320 C319 C318 175.4(4) . . . . ?
Ni N320 C319 C318 -21.9(6) . . . . ?
C311 N320 C319 C314 -4.3(6) . . . . ?
Ni N320 C319 C314 158.4(3) . . . . ?
C19 N18 C17 C16 -179.3(5) . . . . ?
C19 N18 C17 C12 0.2(7) . . . . ?
N11 C12 C17 N18 0.3(6) . . . . ?
C13 C12 C17 N18 179.7(4) . . . . ?
N11 C12 C17 C16 179.9(4) . . . . ?
C13 C12 C17 C16 -0.8(7) . . . . ?
C319 N320 C311 C312 1.9(6) . . . . ?
Ni N320 C311 C312 -163.4(4) . . . . ?
C319 N320 C311 C310 -177.7(4) . . . . ?
Ni N320 C311 C310 17.0(4) . . . . ?
N31 C310 C311 N320 -9.1(6) . . . . ?
C39 C310 C311 N320 168.8(4) . . . . ?
N31 C310 C311 C312 171.3(4) . . . . ?
C39 C310 C311 C312 -10.8(7) . . . . ?
C17 N18 C19 C110 0.7(6) . . . . ?
N11 C110 C19 N18 -2.3(6) . . . . ?
N111 C110 C19 N18 176.3(4) . . . . ?
C210 N21 C22 C23 -178.6(4) . . . . ?
Ni N21 C22 C23 32.4(7) . . . . ?
C210 N21 C22 C27 1.3(6) . . . . ?
Ni N21 C22 C27 -147.7(4) . . . . ?
C22 N21 C210 N211 -173.5(3) . . . . ?
Ni N21 C210 N211 -9.6(3) . . . . ?
C22 N21 C210 C29 -0.3(6) . . . . ?
Ni N21 C210 C29 163.6(4) . . . . ?
S212 N211 C210 N21 -157.1(3) . . . . ?
Ni N211 C210 N21 10.5(4) . . . . ?
S212 N211 C210 C29 30.6(7) . . . . ?
Ni N211 C210 C29 -161.8(4) . . . . ?
C116 C115 C120 C119 1.5(7) . . . . ?
S112 C115 C120 C119 -176.9(4) . . . . ?
C115 C120 C119 C118 -0.8(7) . . . . ?
N121 C118 C119 C120 177.2(5) . . . . ?
C117 C118 C119 C120 -0.4(7) . . . . ?
C310 N31 C32 C33 -179.9(4) . . . . ?
Ni N31 C32 C33 1.5(6) . . . . ?
C310 N31 C32 C37 0.2(6) . . . . ?
Ni N31 C32 C37 -178.3(3) . . . . ?
C115 C116 C117 C118 -0.2(7) . . . . ?
N121 C118 C117 C116 -176.7(5) . . . . ?
C119 C118 C117 C116 0.9(7) . . . . ?
O214 S212 C215 C216 128.7(4) . . . . ?
O213 S212 C215 C216 1.2(5) . . . . ?
N211 S212 C215 C216 -113.3(4) . . . . ?
O214 S212 C215 C220 -52.1(5) . . . . ?
O213 S212 C215 C220 -179.6(4) . . . . ?
N211 S212 C215 C220 65.9(4) . . . . ?
N320 C319 C314 C313 3.3(7) . . . . ?
C318 C319 C314 C313 -176.4(4) . . . . ?
N320 C319 C314 C315 -177.6(4) . . . . ?
C318 C319 C314 C315 2.7(7) . . . . ?
N320 C319 C318 C317 179.1(5) . . . . ?
C314 C319 C318 C317 -1.2(7) . . . . ?
N11 C12 C13 C14 179.7(5) . . . . ?
C17 C12 C13 C14 0.4(7) . . . . ?
C29 N28 C27 C26 179.4(4) . . . . ?
C29 N28 C27 C22 0.2(7) . . . . ?
N21 C22 C27 N28 -1.2(6) . . . . ?
C23 C22 C27 N28 178.7(4) . . . . ?
N21 C22 C27 C26 179.6(4) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
N31 C32 C33 C34 179.8(4) . . . . ?
C37 C32 C33 C34 -0.3(7) . . . . ?
C27 N28 C29 C210 0.8(7) . . . . ?
N21 C210 C29 N28 -0.8(7) . . . . ?
N211 C210 C29 N28 171.0(4) . . . . ?
C220 C215 C216 C217 -0.5(7) . . . . ?
S212 C215 C216 C217 178.7(4) . . . . ?
C216 C215 C220 C219 1.8(8) . . . . ?
S212 C215 C220 C219 -177.4(4) . . . . ?
N31 C32 C37 C38 -0.4(7) . . . . ?
C33 C32 C37 C38 179.7(5) . . . . ?
N31 C32 C37 C36 -179.5(4) . . . . ?
C33 C32 C37 C36 0.6(7) . . . . ?
C215 C216 C217 C218 -1.6(8) . . . . ?
N320 C311 C312 C313 1.6(8) . . . . ?
C310 C311 C312 C313 -178.9(4) . . . . ?
C216 C217 C218 N221 -177.2(5) . . . . ?
C216 C217 C218 C219 2.4(8) . . . . ?
N21 C22 C23 C24 179.6(4) . . . . ?
C27 C22 C23 C24 -0.3(7) . . . . ?
C311 C312 C313 C314 -2.6(8) . . . . ?
C315 C314 C313 C312 -178.8(5) . . . . ?
C319 C314 C313 C312 0.3(8) . . . . ?
C313 C314 C315 C316 177.1(5) . . . . ?
C319 C314 C315 C316 -2.0(8) . . . . ?
N18 C17 C16 C15 179.9(5) . . . . ?
C12 C17 C16 C15 0.3(8) . . . . ?
N31 C310 C39 C38 0.8(7) . . . . ?
C311 C310 C39 C38 -177.0(4) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C319 C318 C317 C316 -1.0(9) . . . . ?
C310 C39 C38 C37 -1.0(8) . . . . ?
C32 C37 C38 C39 0.7(8) . . . . ?
C36 C37 C38 C39 179.8(5) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C215 C220 C219 C218 -1.0(8) . . . . ?
N221 C218 C219 C220 178.5(5) . . . . ?
C217 C218 C219 C220 -1.1(8) . . . . ?
C314 C315 C316 C317 -0.3(9) . . . . ?
C318 C317 C316 C315 1.8(9) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C27 -0.6(8) . . . . ?
N28 C27 C26 C25 -178.3(5) . . . . ?
C22 C27 C26 C25 0.9(7) . . . . ?
C38 C37 C36 C35 179.6(6) . . . . ?
C32 C37 C36 C35 -1.3(8) . . . . ?
C37 C36 C35 C34 1.6(9) . . . . ?
C33 C34 C35 C36 -1.2(9) . . . . ?
C17 C16 C15 C14 0.5(9) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N121 H122 O2W 0.86 2.15 2.968(6) 157.8 1_455
N121 H123 N18 0.88 2.18 3.051(6) 172.2 2_566
C19 H19 O114 0.93 2.37 2.944(6) 120.1 .
C19 H19 O3W 0.93 2.58 3.404(18) 148.2 1_465
C318 H318 N21 0.93 2.38 3.236(6) 153.6 .
C33 H33 N11 0.93 2.4 3.176(6) 141.2 .
C29 H29 O214 0.93 2.42 2.943(7) 115.8 .
N221 H222 O113 0.85 2.34 3.157(6) 159.9 1_655
N221 H223 O1W 0.86 2.22 3.067(10) 167.7 2_665
C219 H219 O113 0.93 2.56 3.340(6) 142 1_655
O1W H12W S212 0.85 2.96 3.805(6) 176.9 1_465
O1W H12W O214 0.85 2.24 3.029(8) 153.8 1_465
O2W H21W N28 0.85 2.22 2.848(7) 130.7 .
O2W H22W N121 0.85 2.37 3.218(7) 171.7 2_656
O3W H31W O214 0.85 2.05 2.872(18) 162 .
O3W H32W O114 0.85 2.12 2.96(2) 169.4 1_645

####################################################################### 
# 
# 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_sdqcu5a
_database_code_depnum_ccdc_archive 'CCDC 1560251'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_date             2017-05-11T14:55:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C33 H27 Cl Cu N6 O3 S'
_chemical_formula_moiety         'Cu, (C14 H11 N4 O2 S), (C18 H12 N2), (C H4 O)'
_chemical_formula_weight         686.65

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0919(9)
_cell_length_b                   10.1848(6)
_cell_length_c                   17.0127(11)
_cell_angle_alpha                81.383(5)
_cell_angle_beta                 75.712(7)
_cell_angle_gamma                63.935(7)
_cell_volume                     1520.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3061
_cell_measurement_theta_min      4.835
_cell_measurement_theta_max      72.153

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       fragment
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.019
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_F_000             706

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.92779
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_orient_matrix_ub_11      -0.142531
_diffrn_orient_matrix_ub_12      -0.0287846
_diffrn_orient_matrix_ub_13      0.0283394
_diffrn_orient_matrix_ub_21      -0.0156819
_diffrn_orient_matrix_ub_22      0.0404873
_diffrn_orient_matrix_ub_23      0.0865614
_diffrn_orient_matrix_ub_31      -0.0978174
_diffrn_orient_matrix_ub_32      0.161091
_diffrn_orient_matrix_ub_33      -0.0213454
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_number            11418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.839
_diffrn_reflns_theta_max         72.407
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.982
_reflns_Friedel_coverage         0
_reflns_number_total             5930
_reflns_number_gt                4545
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O31 O 0.1773(5) 0.9960(4) 0.3489(2) 0.0952(10) Uani 1 1 d . . . . .
H31 H 0.2156 1.0524 0.3277 0.143 Uiso 1 1 calc R U . . .
C32 C 0.0760(6) 1.0015(7) 0.3033(3) 0.0979(15) Uani 1 1 d . . . . .
H32A H 0.0719 0.9082 0.3081 0.147 Uiso 1 1 calc R U . . .
H32B H 0.1094 1.0247 0.2472 0.147 Uiso 1 1 calc R U . . .
H32C H -0.0224 1.0753 0.3233 0.147 Uiso 1 1 calc R U . . .
Cu1 Cu 0.58955(5) 0.96940(4) 0.21047(2) 0.03882(12) Uani 1 1 d . . . . .
S113 S 0.91089(8) 0.65231(8) 0.22924(4) 0.04428(17) Uani 1 1 d . . . . .
Cl3 Cl 0.35906(9) 1.15261(9) 0.21167(5) 0.0594(2) Uani 1 1 d . . . . .
N11 N 0.6236(3) 1.0053(2) 0.31855(13) 0.0403(5) Uani 1 1 d . . . . .
N21 N 0.5847(3) 0.8520(3) 0.12725(14) 0.0419(5) Uani 1 1 d . . . . .
N220 N 0.7222(3) 1.0318(2) 0.10020(13) 0.0386(5) Uani 1 1 d . . . . .
C211 C 0.7160(3) 0.9784(3) 0.03562(16) 0.0393(6) Uani 1 1 d . . . . .
N18 N 0.7753(3) 0.9172(3) 0.44712(16) 0.0533(6) Uani 1 1 d . . . . .
O114 O 0.8905(3) 0.6103(3) 0.15777(13) 0.0571(6) Uani 1 1 d . . . . .
N111 N 0.7589(3) 0.7966(3) 0.25775(14) 0.0450(5) Uani 1 1 d . . . . .
C210 C 0.6553(3) 0.8653(3) 0.05215(17) 0.0407(6) Uani 1 1 d . . . . .
O112 O 1.0433(3) 0.6772(3) 0.22353(15) 0.0609(6) Uani 1 1 d . . . . .
C17 C 0.6506(4) 1.0474(3) 0.44765(17) 0.0460(6) Uani 1 1 d . . . . .
C219 C 0.7835(3) 1.1309(3) 0.08868(17) 0.0405(6) Uani 1 1 d . . . . .
C115 C 0.9123(3) 0.5183(3) 0.30791(17) 0.0422(6) Uani 1 1 d . . . . .
C214 C 0.8355(3) 1.1810(3) 0.00978(18) 0.0451(6) Uani 1 1 d . . . . .
C213 C 0.8215(4) 1.1256(3) -0.05708(18) 0.0524(7) Uani 1 1 d . . . . .
H213 H 0.8517 1.158 -0.1095 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5302(4) 0.7470(3) 0.1484(2) 0.0481(7) Uani 1 1 d . . . . .
C16 C 0.5966(4) 1.1357(4) 0.51468(19) 0.0567(8) Uani 1 1 d . . . . .
H16 H 0.6431 1.1034 0.5591 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5756(3) 1.0955(3) 0.38127(17) 0.0432(6) Uani 1 1 d . . . . .
C120 C 0.7931(3) 0.4788(3) 0.33037(19) 0.0464(6) Uani 1 1 d . . . . .
H120 H 0.7135 0.5214 0.3031 0.056 Uiso 1 1 calc R U . . .
C110 C 0.7384(3) 0.8749(3) 0.32076(16) 0.0413(6) Uani 1 1 d . . . . .
C27 C 0.5563(4) 0.6468(3) 0.0903(2) 0.0547(8) Uani 1 1 d . . . . .
C212 C 0.7636(4) 1.0244(3) -0.04501(17) 0.0492(7) Uani 1 1 d . . . . .
H212 H 0.7554 0.986 -0.0889 0.059 Uiso 1 1 calc R U . . .
C218 C 0.7985(4) 1.1828(4) 0.15683(19) 0.0524(7) Uani 1 1 d . . . . .
H218 H 0.7652 1.1509 0.2089 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8195(4) 0.8348(3) 0.38610(19) 0.0514(7) Uani 1 1 d . . . . .
H19 H 0.9059 0.7475 0.3843 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6798(4) 0.7714(4) -0.0082(2) 0.0545(7) Uani 1 1 d . . . . .
H29 H 0.7285 0.7835 -0.061 0.065 Uiso 1 1 calc R U . . .
C116 C 1.0325(4) 0.4531(4) 0.3478(2) 0.0545(8) Uani 1 1 d . . . . .
H116 H 1.1134 0.4788 0.3323 0.065 Uiso 1 1 calc R U . . .
N121 N 0.9094(4) 0.2149(4) 0.5002(2) 0.0780(11) Uani 1 1 d . . . . .
122 H 0.8362 0.1799 0.508 0.094 Uiso 1 1 d R U . . .
121 H 1.0122 0.1491 0.5059 0.094 Uiso 1 1 d R U . . .
C13 C 0.4530(4) 1.2334(4) 0.3826(2) 0.0538(7) Uani 1 1 d . . . . .
H13 H 0.4042 1.267 0.3391 0.065 Uiso 1 1 calc R U . . .
C215 C 0.8995(4) 1.2823(4) 0.0021(2) 0.0570(8) Uani 1 1 d . . . . .
H215 H 0.9336 1.316 -0.0492 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6320(4) 0.6636(4) 0.0113(2) 0.0604(8) Uani 1 1 d . . . . .
H28 H 0.6495 0.6002 -0.0279 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4506(4) 0.7365(4) 0.2276(2) 0.0586(8) Uani 1 1 d . . . . .
H23 H 0.4345 0.8007 0.2661 0.07 Uiso 1 1 calc R U . . .
C118 C 0.9110(4) 0.3127(3) 0.4350(2) 0.0526(7) Uani 1 1 d . . . . .
C216 C 0.9116(4) 1.3308(4) 0.0685(2) 0.0616(9) Uani 1 1 d . . . . .
H216 H 0.9531 1.3981 0.0626 0.074 Uiso 1 1 calc R U . . .
C119 C 0.7919(4) 0.3763(4) 0.3932(2) 0.0508(7) Uani 1 1 d . . . . .
H119 H 0.712 0.3491 0.4078 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4761(5) 1.2685(4) 0.5148(2) 0.0640(9) Uani 1 1 d . . . . .
H15 H 0.4407 1.3263 0.5594 0.077 Uiso 1 1 calc R U . . .
C217 C 0.8617(5) 1.2798(4) 0.1466(2) 0.0603(8) Uani 1 1 d . . . . .
H217 H 0.872 1.3128 0.1919 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4055(4) 1.3183(4) 0.4478(2) 0.0634(9) Uani 1 1 d . . . . .
H14 H 0.3253 1.4102 0.4479 0.076 Uiso 1 1 calc R U . . .
C117 C 1.0312(4) 0.3505(4) 0.4103(2) 0.0615(9) Uani 1 1 d . . . . .
H117 H 1.1124 0.306 0.4362 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3967(5) 0.6303(5) 0.2480(3) 0.0749(11) Uani 1 1 d . . . . .
H24 H 0.3411 0.6254 0.2999 0.09 Uiso 1 1 calc R U . . .
C26 C 0.5020(5) 0.5372(4) 0.1153(3) 0.0707(11) Uani 1 1 d . . . . .
H26 H 0.52 0.4692 0.0786 0.085 Uiso 1 1 calc R U . . .
C25 C 0.4246(5) 0.5301(4) 0.1918(3) 0.0771(12) Uani 1 1 d . . . . .
H25 H 0.3894 0.4577 0.207 0.092 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O31 C32 1.407(6) . ?
O31 H31 0.82 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
Cu1 N21 2.007(2) . ?
Cu1 N11 2.063(2) . ?
Cu1 N111 2.068(2) . ?
Cu1 N220 2.206(2) . ?
Cu1 Cl3 2.2509(9) . ?
Cu1 C110 2.507(3) . ?
S113 O114 1.436(2) . ?
S113 O112 1.445(3) . ?
S113 N111 1.616(3) . ?
S113 C115 1.760(3) . ?
N11 C110 1.328(4) . ?
N11 C12 1.366(4) . ?
N21 C210 1.320(4) . ?
N21 C22 1.371(4) . ?
N220 C211 1.323(4) . ?
N220 C219 1.368(4) . ?
C211 C212 1.418(4) . ?
C211 C210 1.489(4) . ?
N18 C19 1.298(4) . ?
N18 C17 1.370(4) . ?
N111 C110 1.352(4) . ?
C210 C29 1.411(4) . ?
C17 C16 1.405(5) . ?
C17 C12 1.421(4) . ?
C219 C218 1.409(4) . ?
C219 C214 1.421(4) . ?
C115 C120 1.381(4) . ?
C115 C116 1.392(4) . ?
C214 C213 1.405(5) . ?
C214 C215 1.415(5) . ?
C213 C212 1.361(5) . ?
C213 H213 0.93 . ?
C22 C23 1.404(5) . ?
C22 C27 1.424(5) . ?
C16 C15 1.364(6) . ?
C16 H16 0.93 . ?
C12 C13 1.404(5) . ?
C120 C119 1.379(4) . ?
C120 H120 0.93 . ?
C110 C19 1.447(4) . ?
C27 C28 1.398(6) . ?
C27 C26 1.416(5) . ?
C212 H212 0.93 . ?
C218 C217 1.364(5) . ?
C218 H218 0.93 . ?
C19 H19 0.93 . ?
C29 C28 1.351(5) . ?
C29 H29 0.93 . ?
C116 C117 1.376(5) . ?
C116 H116 0.93 . ?
N121 C118 1.378(4) . ?
N121 122 0.9265 . ?
N121 121 0.9767 . ?
C13 C14 1.367(5) . ?
C13 H13 0.93 . ?
C215 C216 1.350(6) . ?
C215 H215 0.93 . ?
C28 H28 0.93 . ?
C23 C24 1.377(5) . ?
C23 H23 0.93 . ?
C118 C117 1.380(5) . ?
C118 C119 1.404(5) . ?
C216 C217 1.407(5) . ?
C216 H216 0.93 . ?
C119 H119 0.93 . ?
C15 C14 1.405(6) . ?
C15 H15 0.93 . ?
C217 H217 0.93 . ?
C14 H14 0.93 . ?
C117 H117 0.93 . ?
C24 C25 1.394(7) . ?
C24 H24 0.93 . ?
C26 C25 1.352(7) . ?
C26 H26 0.93 . ?
C25 H25 0.93 . ?

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
C32 O31 H31 109.5 . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N21 Cu1 N11 156.38(9) . . ?
N21 Cu1 N111 94.91(9) . . ?
N11 Cu1 N111 64.53(10) . . ?
N21 Cu1 N220 78.67(9) . . ?
N11 Cu1 N220 115.04(9) . . ?
N111 Cu1 N220 100.77(9) . . ?
N21 Cu1 Cl3 97.02(7) . . ?
N11 Cu1 Cl3 98.79(7) . . ?
N111 Cu1 Cl3 156.74(8) . . ?
N220 Cu1 Cl3 101.11(6) . . ?
N21 Cu1 C110 126.97(9) . . ?
N11 Cu1 C110 31.94(10) . . ?
N111 Cu1 C110 32.63(10) . . ?
N220 Cu1 C110 110.04(9) . . ?
Cl3 Cu1 C110 129.44(7) . . ?
O114 S113 O112 118.09(16) . . ?
O114 S113 N111 105.26(14) . . ?
O112 S113 N111 111.04(15) . . ?
O114 S113 C115 109.28(14) . . ?
O112 S113 C115 107.05(14) . . ?
N111 S113 C115 105.46(13) . . ?
C110 N11 C12 119.7(2) . . ?
C110 N11 Cu1 92.78(17) . . ?
C12 N11 Cu1 147.4(2) . . ?
C210 N21 C22 120.4(3) . . ?
C210 N21 Cu1 116.96(19) . . ?
C22 N21 Cu1 122.0(2) . . ?
C211 N220 C219 118.5(2) . . ?
C211 N220 Cu1 110.22(18) . . ?
C219 N220 Cu1 130.28(19) . . ?
N220 C211 C212 122.9(3) . . ?
N220 C211 C210 116.0(2) . . ?
C212 C211 C210 121.1(3) . . ?
C19 N18 C17 118.3(3) . . ?
C110 N111 S113 123.3(2) . . ?
C110 N111 Cu1 91.82(17) . . ?
S113 N111 Cu1 140.48(14) . . ?
N21 C210 C29 121.7(3) . . ?
N21 C210 C211 116.6(2) . . ?
C29 C210 C211 121.6(3) . . ?
N18 C17 C16 119.4(3) . . ?
N18 C17 C12 121.1(3) . . ?
C16 C17 C12 119.4(3) . . ?
N220 C219 C218 119.2(3) . . ?
N220 C219 C214 121.8(3) . . ?
C218 C219 C214 119.0(3) . . ?
C120 C115 C116 120.0(3) . . ?
C120 C115 S113 119.8(2) . . ?
C116 C115 S113 120.2(2) . . ?
C213 C214 C215 123.3(3) . . ?
C213 C214 C219 117.7(3) . . ?
C215 C214 C219 119.0(3) . . ?
C212 C213 C214 119.9(3) . . ?
C212 C213 H213 120 . . ?
C214 C213 H213 120 . . ?
N21 C22 C23 120.2(3) . . ?
N21 C22 C27 120.0(3) . . ?
C23 C22 C27 119.8(3) . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N11 C12 C13 122.0(3) . . ?
N11 C12 C17 119.0(3) . . ?
C13 C12 C17 119.1(3) . . ?
C119 C120 C115 120.1(3) . . ?
C119 C120 H120 120 . . ?
C115 C120 H120 120 . . ?
N11 C110 N111 110.7(2) . . ?
N11 C110 C19 119.6(3) . . ?
N111 C110 C19 129.6(3) . . ?
N11 C110 Cu1 55.28(14) . . ?
N111 C110 Cu1 55.55(14) . . ?
C19 C110 Cu1 174.5(2) . . ?
C28 C27 C26 123.7(4) . . ?
C28 C27 C22 118.1(3) . . ?
C26 C27 C22 118.2(4) . . ?
C213 C212 C211 119.0(3) . . ?
C213 C212 H212 120.5 . . ?
C211 C212 H212 120.5 . . ?
C217 C218 C219 120.1(3) . . ?
C217 C218 H218 120 . . ?
C219 C218 H218 120 . . ?
N18 C19 C110 121.9(3) . . ?
N18 C19 H19 119.1 . . ?
C110 C19 H19 119.1 . . ?
C28 C29 C210 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C210 C29 H29 120.3 . . ?
C117 C116 C115 119.7(3) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C118 N121 122 115.9 . . ?
C118 N121 121 110.2 . . ?
122 N121 121 120.7 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C216 C215 C214 120.8(3) . . ?
C216 C215 H215 119.6 . . ?
C214 C215 H215 119.6 . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
N121 C118 C117 119.8(3) . . ?
N121 C118 C119 121.3(3) . . ?
C117 C118 C119 118.9(3) . . ?
C215 C216 C217 120.2(3) . . ?
C215 C216 H216 119.9 . . ?
C217 C216 H216 119.9 . . ?
C120 C119 C118 120.2(3) . . ?
C120 C119 H119 119.9 . . ?
C118 C119 H119 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C218 C217 C216 121.0(3) . . ?
C218 C217 H217 119.5 . . ?
C216 C217 H217 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C116 C117 C118 121.0(3) . . ?
C116 C117 H117 119.5 . . ?
C118 C117 H117 119.5 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?

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
C219 N220 C211 C212 -3.1(4) . . . . ?
Cu1 N220 C211 C212 166.7(2) . . . . ?
C219 N220 C211 C210 176.9(2) . . . . ?
Cu1 N220 C211 C210 -13.3(3) . . . . ?
O114 S113 N111 C110 -175.8(2) . . . . ?
O112 S113 N111 C110 -47.0(3) . . . . ?
C115 S113 N111 C110 68.7(3) . . . . ?
O114 S113 N111 Cu1 -26.9(3) . . . . ?
O112 S113 N111 Cu1 102.0(2) . . . . ?
C115 S113 N111 Cu1 -142.4(2) . . . . ?
C22 N21 C210 C29 -1.3(4) . . . . ?
Cu1 N21 C210 C29 169.7(2) . . . . ?
C22 N21 C210 C211 -177.6(2) . . . . ?
Cu1 N21 C210 C211 -6.6(3) . . . . ?
N220 C211 C210 N21 14.0(4) . . . . ?
C212 C211 C210 N21 -166.0(3) . . . . ?
N220 C211 C210 C29 -162.3(3) . . . . ?
C212 C211 C210 C29 17.7(4) . . . . ?
C19 N18 C17 C16 177.3(3) . . . . ?
C19 N18 C17 C12 -3.3(4) . . . . ?
C211 N220 C219 C218 -176.6(3) . . . . ?
Cu1 N220 C219 C218 16.1(4) . . . . ?
C211 N220 C219 C214 2.2(4) . . . . ?
Cu1 N220 C219 C214 -165.2(2) . . . . ?
O114 S113 C115 C120 -54.9(3) . . . . ?
O112 S113 C115 C120 176.1(3) . . . . ?
N111 S113 C115 C120 57.8(3) . . . . ?
O114 S113 C115 C116 125.6(3) . . . . ?
O112 S113 C115 C116 -3.4(3) . . . . ?
N111 S113 C115 C116 -121.7(3) . . . . ?
N220 C219 C214 C213 0.2(4) . . . . ?
C218 C219 C214 C213 179.0(3) . . . . ?
N220 C219 C214 C215 -179.3(3) . . . . ?
C218 C219 C214 C215 -0.5(4) . . . . ?
C215 C214 C213 C212 177.7(3) . . . . ?
C219 C214 C213 C212 -1.8(5) . . . . ?
C210 N21 C22 C23 -177.8(3) . . . . ?
Cu1 N21 C22 C23 11.7(4) . . . . ?
C210 N21 C22 C27 3.2(4) . . . . ?
Cu1 N21 C22 C27 -167.3(2) . . . . ?
N18 C17 C16 C15 177.3(3) . . . . ?
C12 C17 C16 C15 -2.1(5) . . . . ?
C110 N11 C12 C13 -178.9(3) . . . . ?
Cu1 N11 C12 C13 -4.0(5) . . . . ?
C110 N11 C12 C17 0.2(4) . . . . ?
Cu1 N11 C12 C17 175.0(3) . . . . ?
N18 C17 C12 N11 4.3(4) . . . . ?
C16 C17 C12 N11 -176.3(3) . . . . ?
N18 C17 C12 C13 -176.6(3) . . . . ?
C16 C17 C12 C13 2.8(4) . . . . ?
C116 C115 C120 C119 0.9(5) . . . . ?
S113 C115 C120 C119 -178.6(3) . . . . ?
C12 N11 C110 N111 173.8(2) . . . . ?
Cu1 N11 C110 N111 -3.4(2) . . . . ?
C12 N11 C110 C19 -5.2(4) . . . . ?
Cu1 N11 C110 C19 177.5(2) . . . . ?
C12 N11 C110 Cu1 177.2(3) . . . . ?
S113 N111 C110 N11 164.3(2) . . . . ?
Cu1 N111 C110 N11 3.4(2) . . . . ?
S113 N111 C110 C19 -16.8(4) . . . . ?
Cu1 N111 C110 C19 -177.7(3) . . . . ?
S113 N111 C110 Cu1 160.9(3) . . . . ?
N21 C22 C27 C28 -2.9(4) . . . . ?
C23 C22 C27 C28 178.1(3) . . . . ?
N21 C22 C27 C26 178.1(3) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C214 C213 C212 C211 1.0(5) . . . . ?
N220 C211 C212 C213 1.5(5) . . . . ?
C210 C211 C212 C213 -178.5(3) . . . . ?
N220 C219 C218 C217 178.9(3) . . . . ?
C214 C219 C218 C217 0.1(5) . . . . ?
C17 N18 C19 C110 -1.9(5) . . . . ?
N11 C110 C19 N18 6.4(5) . . . . ?
N111 C110 C19 N18 -172.5(3) . . . . ?
N21 C210 C29 C28 -1.0(5) . . . . ?
C211 C210 C29 C28 175.2(3) . . . . ?
C120 C115 C116 C117 -0.7(5) . . . . ?
S113 C115 C116 C117 178.8(3) . . . . ?
N11 C12 C13 C14 177.8(3) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C213 C214 C215 C216 -179.3(3) . . . . ?
C219 C214 C215 C216 0.2(5) . . . . ?
C210 C29 C28 C27 1.2(5) . . . . ?
C26 C27 C28 C29 179.7(3) . . . . ?
C22 C27 C28 C29 0.7(5) . . . . ?
N21 C22 C23 C24 -179.9(3) . . . . ?
C27 C22 C23 C24 -0.9(5) . . . . ?
C214 C215 C216 C217 0.6(6) . . . . ?
C115 C120 C119 C118 0.7(5) . . . . ?
N121 C118 C119 C120 177.1(4) . . . . ?
C117 C118 C119 C120 -2.4(5) . . . . ?
C17 C16 C15 C14 -0.2(5) . . . . ?
C219 C218 C217 C216 0.6(6) . . . . ?
C215 C216 C217 C218 -1.0(6) . . . . ?
C12 C13 C14 C15 -1.1(6) . . . . ?
C16 C15 C14 C13 1.8(6) . . . . ?
C115 C116 C117 C118 -1.1(6) . . . . ?
N121 C118 C117 C116 -176.9(4) . . . . ?
C119 C118 C117 C116 2.6(6) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C28 C27 C26 C25 -177.4(4) . . . . ?
C22 C27 C26 C25 1.5(5) . . . . ?
C27 C26 C25 C24 -0.3(6) . . . . ?
C23 C24 C25 C26 -1.6(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O31 0.93 2.46 3.374(5) 166 2_676
C29 H29 Cl3 0.93 2.81 3.512(3) 133.2 2_675
N121 121 N18 0.98 2.26 3.166(4) 153.9 2_766
C13 H13 Cl3 0.93 2.82 3.577(3) 138.9 .
O31 H31 Cl3 0.82 2.51 3.270(4) 154 .
C16 H16 O31 0.93 2.46 3.374(5) 166 2_676
C29 H29 Cl3 0.93 2.81 3.512(3) 133.2 2_675
N121 121 N18 0.98 2.26 3.166(4) 153.9 2_766
C13 H13 Cl3 0.93 2.82 3.577(3) 138.9 .


####################################################################### 
# 
# 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_smtcu
_database_code_depnum_ccdc_archive 'CCDC 1560253'
_audit_update_record             
;
2017-07-04 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;

_audit_creation_date             2017-05-11T09:22:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C30 H25 Cl Cu N6 O2 S'
_chemical_formula_moiety         'Cu, (C12 H13 N4 O2 S), (C18 H12 N2)'
_chemical_formula_weight         632.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0254(7)
_cell_length_b                   16.5255(10)
_cell_length_c                   17.0838(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.697(6)
_cell_angle_gamma                90
_cell_volume                     2816.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2374
_cell_measurement_theta_min      3.736
_cell_measurement_theta_max      61.461

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'light violet'
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.026
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             1300

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        'Fri Dec 05 18:14:26 2014'
;
_exptl_absorpt_correction_T_min  0.87984
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0604
_diffrn_orient_matrix_ub_11      -0.0197096
_diffrn_orient_matrix_ub_12      0.0916129
_diffrn_orient_matrix_ub_13      0.0109582
_diffrn_orient_matrix_ub_21      -0.1514419
_diffrn_orient_matrix_ub_22      -0.0097538
_diffrn_orient_matrix_ub_23      -0.0237785
_diffrn_orient_matrix_ub_31      -0.022797
_diffrn_orient_matrix_ub_32      -0.0142912
_diffrn_orient_matrix_ub_33      0.0867738
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.1364
_diffrn_reflns_number            21058
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.432
_diffrn_reflns_theta_max         72.764
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             5529
_reflns_number_gt                3564
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        'Fri Dec 05 18:14:26 2014'
;
_computing_cell_refinement       
;
        'Fri Dec 05 18:14:26 2014'
;
_computing_data_reduction        
;
        'Fri Dec 05 18:14:26 2014'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0971P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5529
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_ref         0.1912
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Cu Cu -1.9646 0.5888 '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'

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
S28 S 0.91800(13) 0.73959(7) 0.17954(7) 0.0442(3) Uani 1 1 d . . . . .
C218 C 0.6843(8) 0.4493(4) 0.1147(4) 0.076(2) Uani 1 1 d . . . . .
H21A H 0.6108 0.4134 0.0998 0.114 Uiso 1 1 calc R U . . .
H21B H 0.7472 0.4472 0.0759 0.114 Uiso 1 1 calc R U . . .
H21C H 0.7279 0.4329 0.1648 0.114 Uiso 1 1 calc R U . . .
Cu1 Cu 0.59537(7) 0.80791(4) 0.16644(4) 0.0386(2) Uani 1 1 d . . . . .
Cl2 Cl 0.39628(14) 0.84243(9) 0.20497(9) 0.0581(4) Uani 1 1 d . . . . .
N11 N 0.7006(4) 0.9005(2) 0.2190(2) 0.0397(9) Uani 1 1 d . . . . .
O29 O 0.9820(4) 0.6807(2) 0.1331(2) 0.0527(9) Uani 1 1 d . . . . .
N217 N 0.5528(4) 0.6896(2) 0.1329(2) 0.0413(9) Uani 1 1 d . . . . .
N211 N 0.7584(4) 0.7335(2) 0.1651(2) 0.0443(9) Uani 1 1 d . . . . .
C12 C 0.7449(5) 0.9002(3) 0.2974(3) 0.0400(10) Uani 1 1 d . . . . .
C110 C 0.7442(5) 0.9567(3) 0.1716(3) 0.0419(10) Uani 1 1 d . . . . .
N120 N 0.6227(4) 0.8877(2) 0.0648(2) 0.0404(9) Uani 1 1 d . . . . .
O210 O 0.9510(4) 0.8232(2) 0.1678(2) 0.0565(9) Uani 1 1 d . . . . .
C114 C 0.6024(5) 0.9389(3) -0.0694(3) 0.0475(12) Uani 1 1 d . . . . .
C119 C 0.5732(5) 0.8791(3) -0.0134(3) 0.0412(10) Uani 1 1 d . . . . .
C111 C 0.6962(5) 0.9503(3) 0.0874(3) 0.0412(10) Uani 1 1 d . . . . .
C212 C 0.6827(5) 0.6668(3) 0.1454(2) 0.0413(10) Uani 1 1 d . . . . .
C14 C 0.7462(7) 0.8404(4) 0.4261(3) 0.0601(15) Uani 1 1 d . . . . .
H14 H 0.7161 0.8009 0.4588 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9590(5) 0.7188(3) 0.2800(3) 0.0475(11) Uani 1 1 d . . . . .
C24 C 1.0296(6) 0.6911(4) 0.4382(3) 0.0618(15) Uani 1 1 d . . . . .
N213 N 0.7283(5) 0.5901(2) 0.1414(3) 0.0497(10) Uani 1 1 d . . . . .
C112 C 0.7287(6) 1.0117(3) 0.0330(3) 0.0515(12) Uani 1 1 d . . . . .
H112 H 0.7822 1.0555 0.0503 0.062 Uiso 1 1 calc R U . . .
C13 C 0.6984(6) 0.8415(3) 0.3475(3) 0.0489(12) Uani 1 1 d . . . . .
H13 H 0.6356 0.8033 0.3277 0.059 Uiso 1 1 calc R U . . .
C216 C 0.4590(6) 0.6339(3) 0.1134(3) 0.0501(12) Uani 1 1 d . . . . .
C117 C 0.4442(6) 0.8038(4) -0.1139(3) 0.0601(15) Uani 1 1 d . . . . .
H117 H 0.3908 0.7594 -0.129 0.072 Uiso 1 1 calc R U . . .
C113 C 0.6806(6) 1.0053(3) -0.0438(3) 0.0530(13) Uani 1 1 d . . . . .
H113 H 0.6997 1.0453 -0.0794 0.064 Uiso 1 1 calc R U . . .
C214 C 0.6327(7) 0.5341(3) 0.1206(3) 0.0523(13) Uani 1 1 d . . . . .
C17 C 0.8372(6) 0.9590(3) 0.3291(3) 0.0507(12) Uani 1 1 d . . . . .
C118 C 0.4948(6) 0.8128(3) -0.0366(3) 0.0527(13) Uani 1 1 d . . . . .
H118 H 0.4761 0.7741 0.0003 0.063 Uiso 1 1 calc R U . . .
C115 C 0.5481(7) 0.9261(4) -0.1489(3) 0.0617(16) Uani 1 1 d . . . . .
H115 H 0.5654 0.9637 -0.1872 0.074 Uiso 1 1 calc R U . . .
C215 C 0.4994(7) 0.5534(3) 0.1068(3) 0.0585(15) Uani 1 1 d . . . . .
H215 H 0.4363 0.5133 0.0931 0.07 Uiso 1 1 calc R U . . .
C116 C 0.4729(7) 0.8611(4) -0.1696(3) 0.0650(17) Uani 1 1 d . . . . .
H116 H 0.4394 0.8542 -0.2219 0.078 Uiso 1 1 calc R U . . .
C19 C 0.8336(7) 1.0172(3) 0.2012(3) 0.0588(15) Uani 1 1 d . . . . .
H19 H 0.8611 1.0569 0.1677 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8831(7) 0.9564(4) 0.4100(3) 0.0603(15) Uani 1 1 d . . . . .
H16 H 0.9438 0.9951 0.4312 0.072 Uiso 1 1 calc R U . . .
N27 N 1.0690(8) 0.6738(4) 0.5167(3) 0.091(2) Uani 1 1 d . . . . .
H27A H 1.0348 0.6331 0.5389 0.109 Uiso 1 1 calc R U . . .
H27B H 1.1276 0.7037 0.543 0.109 Uiso 1 1 calc R U . . .
C15 C 0.8391(7) 0.8977(4) 0.4572(3) 0.0615(15) Uani 1 1 d . . . . .
H15 H 0.871 0.8958 0.5102 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9010(6) 0.6574(4) 0.3160(3) 0.0610(15) Uani 1 1 d . . . . .
H22 H 0.838 0.6245 0.2878 0.073 Uiso 1 1 calc R U . . .
C219 C 0.3168(6) 0.6592(4) 0.1005(4) 0.0653(16) Uani 1 1 d . . . . .
H21D H 0.2616 0.6128 0.087 0.098 Uiso 1 1 calc R U . . .
H21E H 0.2904 0.6833 0.1478 0.098 Uiso 1 1 calc R U . . .
H21F H 0.3061 0.6979 0.0585 0.098 Uiso 1 1 calc R U . . .
C18 C 0.8802(7) 1.0178(4) 0.2787(3) 0.0640(16) Uani 1 1 d . . . . .
H18 H 0.9407 1.0573 0.2981 0.077 Uiso 1 1 calc R U . . .
C26 C 1.0552(7) 0.7667(4) 0.3207(4) 0.0716(18) Uani 1 1 d . . . . .
H26 H 1.0972 0.8077 0.2951 0.086 Uiso 1 1 calc R U . . .
C25 C 1.0885(8) 0.7529(5) 0.4003(4) 0.081(2) Uani 1 1 d . . . . .
H25 H 1.1515 0.7858 0.4283 0.098 Uiso 1 1 calc R U . . .
C23 C 0.9365(7) 0.6437(5) 0.3962(4) 0.0690(17) Uani 1 1 d . . . . .
H23 H 0.8961 0.6016 0.4212 0.083 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
S28 O210 1.440(4) . ?
S28 O29 1.445(4) . ?
S28 N211 1.598(4) . ?
S28 C21 1.759(5) . ?
C218 C214 1.502(8) . ?
C218 H21A 0.96 . ?
C218 H21B 0.96 . ?
C218 H21C 0.96 . ?
Cu1 N11 2.018(4) . ?
Cu1 N211 2.048(4) . ?
Cu1 N217 2.070(4) . ?
Cu1 N120 2.219(4) . ?
Cu1 Cl2 2.2368(16) . ?
Cu1 C212 2.529(5) . ?
N11 C110 1.334(6) . ?
N11 C12 1.369(6) . ?
N217 C216 1.334(7) . ?
N217 C212 1.352(7) . ?
N211 C212 1.361(6) . ?
C12 C13 1.404(7) . ?
C12 C17 1.412(7) . ?
C110 C19 1.403(7) . ?
C110 C111 1.476(6) . ?
N120 C111 1.306(6) . ?
N120 C119 1.385(6) . ?
C114 C113 1.394(8) . ?
C114 C119 1.427(7) . ?
C114 C115 1.428(7) . ?
C119 C118 1.383(8) . ?
C111 C112 1.435(7) . ?
C212 N213 1.352(6) . ?
C14 C13 1.380(7) . ?
C14 C15 1.396(8) . ?
C14 H14 0.93 . ?
C21 C22 1.348(8) . ?
C21 C26 1.381(8) . ?
C24 C23 1.367(9) . ?
C24 C25 1.373(10) . ?
C24 N27 1.390(8) . ?
N213 C214 1.354(7) . ?
C112 C113 1.357(8) . ?
C112 H112 0.93 . ?
C13 H13 0.93 . ?
C216 C215 1.398(8) . ?
C216 C219 1.481(8) . ?
C117 C118 1.375(7) . ?
C117 C116 1.394(9) . ?
C117 H117 0.93 . ?
C113 H113 0.93 . ?
C214 C215 1.372(9) . ?
C17 C18 1.394(8) . ?
C17 C16 1.413(7) . ?
C118 H118 0.93 . ?
C115 C116 1.340(10) . ?
C115 H115 0.93 . ?
C215 H215 0.93 . ?
C116 H116 0.93 . ?
C19 C18 1.361(8) . ?
C19 H19 0.93 . ?
C16 C15 1.363(9) . ?
C16 H16 0.93 . ?
N27 H27A 0.86 . ?
N27 H27B 0.86 . ?
C15 H15 0.93 . ?
C22 C23 1.399(8) . ?
C22 H22 0.93 . ?
C219 H21D 0.96 . ?
C219 H21E 0.96 . ?
C219 H21F 0.96 . ?
C18 H18 0.93 . ?
C26 C25 1.385(9) . ?
C26 H26 0.93 . ?
C25 H25 0.93 . ?
C23 H23 0.93 . ?

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
O210 S28 O29 116.7(2) . . ?
O210 S28 N211 106.3(2) . . ?
O29 S28 N211 111.4(2) . . ?
O210 S28 C21 106.8(3) . . ?
O29 S28 C21 109.3(2) . . ?
N211 S28 C21 105.8(2) . . ?
C214 C218 H21A 109.5 . . ?
C214 C218 H21B 109.5 . . ?
H21A C218 H21B 109.5 . . ?
C214 C218 H21C 109.5 . . ?
H21A C218 H21C 109.5 . . ?
H21B C218 H21C 109.5 . . ?
N11 Cu1 N211 94.48(16) . . ?
N11 Cu1 N217 157.47(16) . . ?
N211 Cu1 N217 64.67(16) . . ?
N11 Cu1 N120 78.33(15) . . ?
N211 Cu1 N120 100.81(16) . . ?
N217 Cu1 N120 112.52(15) . . ?
N11 Cu1 Cl2 96.78(13) . . ?
N211 Cu1 Cl2 153.27(13) . . ?
N217 Cu1 Cl2 99.03(13) . . ?
N120 Cu1 Cl2 105.17(12) . . ?
N11 Cu1 C212 126.10(16) . . ?
N211 Cu1 C212 32.48(16) . . ?
N217 Cu1 C212 32.28(16) . . ?
N120 Cu1 C212 111.45(14) . . ?
Cl2 Cu1 C212 127.49(13) . . ?
C110 N11 C12 120.1(4) . . ?
C110 N11 Cu1 116.5(3) . . ?
C12 N11 Cu1 122.5(3) . . ?
C216 N217 C212 119.4(5) . . ?
C216 N217 Cu1 147.3(4) . . ?
C212 N217 Cu1 92.9(3) . . ?
C212 N211 S28 127.9(4) . . ?
C212 N211 Cu1 93.6(3) . . ?
S28 N211 Cu1 138.4(2) . . ?
N11 C12 C13 120.2(5) . . ?
N11 C12 C17 120.6(4) . . ?
C13 C12 C17 119.2(4) . . ?
N11 C110 C19 121.0(4) . . ?
N11 C110 C111 116.6(4) . . ?
C19 C110 C111 122.4(5) . . ?
C111 N120 C119 120.3(4) . . ?
C111 N120 Cu1 110.5(3) . . ?
C119 N120 Cu1 129.2(3) . . ?
C113 C114 C119 118.8(5) . . ?
C113 C114 C115 124.4(5) . . ?
C119 C114 C115 116.9(5) . . ?
C118 C119 N120 119.8(4) . . ?
C118 C119 C114 120.3(5) . . ?
N120 C119 C114 119.8(5) . . ?
N120 C111 C112 121.8(4) . . ?
N120 C111 C110 117.7(4) . . ?
C112 C111 C110 120.5(5) . . ?
N213 C212 N217 125.4(5) . . ?
N213 C212 N211 126.1(5) . . ?
N217 C212 N211 108.6(4) . . ?
N213 C212 Cu1 174.6(3) . . ?
N217 C212 Cu1 54.8(2) . . ?
N211 C212 Cu1 53.9(2) . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C22 C21 C26 120.9(6) . . ?
C22 C21 S28 121.5(4) . . ?
C26 C21 S28 117.6(5) . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 N27 120.2(7) . . ?
C25 C24 N27 121.0(7) . . ?
C212 N213 C214 114.8(5) . . ?
C113 C112 C111 119.3(5) . . ?
C113 C112 H112 120.4 . . ?
C111 C112 H112 120.4 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N217 C216 C215 118.3(5) . . ?
N217 C216 C219 119.1(5) . . ?
C215 C216 C219 122.6(5) . . ?
C118 C117 C116 120.1(6) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C112 C113 C114 120.0(5) . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
N213 C214 C215 122.6(5) . . ?
N213 C214 C218 114.6(6) . . ?
C215 C214 C218 122.8(6) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 C12 118.2(5) . . ?
C16 C17 C12 119.4(5) . . ?
C117 C118 C119 120.4(5) . . ?
C117 C118 H118 119.8 . . ?
C119 C118 H118 119.8 . . ?
C116 C115 C114 121.4(6) . . ?
C116 C115 H115 119.3 . . ?
C114 C115 H115 119.3 . . ?
C214 C215 C216 119.5(5) . . ?
C214 C215 H215 120.3 . . ?
C216 C215 H215 120.3 . . ?
C115 C116 C117 120.9(5) . . ?
C115 C116 H116 119.5 . . ?
C117 C116 H116 119.5 . . ?
C18 C19 C110 120.0(5) . . ?
C18 C19 H19 120 . . ?
C110 C19 H19 120 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C24 N27 H27A 120 . . ?
C24 N27 H27B 120 . . ?
H27A N27 H27B 120 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C21 C22 C23 119.3(6) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C216 C219 H21D 109.5 . . ?
C216 C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
C216 C219 H21F 109.5 . . ?
H21D C219 H21F 109.5 . . ?
H21E C219 H21F 109.5 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C25 C26 C21 119.2(7) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C24 C25 C26 120.9(6) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?

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
O210 S28 N211 C212 157.8(4) . . . . ?
O29 S28 N211 C212 29.7(5) . . . . ?
C21 S28 N211 C212 -89.0(5) . . . . ?
O210 S28 N211 Cu1 -22.1(4) . . . . ?
O29 S28 N211 Cu1 -150.2(3) . . . . ?
C21 S28 N211 Cu1 91.1(4) . . . . ?
C110 N11 C12 C13 179.6(5) . . . . ?
Cu1 N11 C12 C13 -11.3(7) . . . . ?
C110 N11 C12 C17 -0.2(7) . . . . ?
Cu1 N11 C12 C17 169.0(4) . . . . ?
C12 N11 C110 C19 -1.2(8) . . . . ?
Cu1 N11 C110 C19 -171.0(4) . . . . ?
C12 N11 C110 C111 177.3(4) . . . . ?
Cu1 N11 C110 C111 7.5(6) . . . . ?
C111 N120 C119 C118 -179.6(5) . . . . ?
Cu1 N120 C119 C118 -0.2(7) . . . . ?
C111 N120 C119 C114 -0.1(7) . . . . ?
Cu1 N120 C119 C114 179.3(3) . . . . ?
C113 C114 C119 C118 179.3(5) . . . . ?
C115 C114 C119 C118 -0.5(7) . . . . ?
C113 C114 C119 N120 -0.2(7) . . . . ?
C115 C114 C119 N120 -180.0(5) . . . . ?
C119 N120 C111 C112 -0.2(7) . . . . ?
Cu1 N120 C111 C112 -179.7(4) . . . . ?
C119 N120 C111 C110 179.1(4) . . . . ?
Cu1 N120 C111 C110 -0.4(5) . . . . ?
N11 C110 C111 N120 -4.5(7) . . . . ?
C19 C110 C111 N120 174.0(5) . . . . ?
N11 C110 C111 C112 174.8(5) . . . . ?
C19 C110 C111 C112 -6.7(8) . . . . ?
C216 N217 C212 N213 -1.4(7) . . . . ?
Cu1 N217 C212 N213 173.4(4) . . . . ?
C216 N217 C212 N211 -179.4(4) . . . . ?
Cu1 N217 C212 N211 -4.7(4) . . . . ?
C216 N217 C212 Cu1 -174.8(5) . . . . ?
S28 N211 C212 N213 6.7(7) . . . . ?
Cu1 N211 C212 N213 -173.4(4) . . . . ?
S28 N211 C212 N217 -175.3(3) . . . . ?
Cu1 N211 C212 N217 4.7(4) . . . . ?
S28 N211 C212 Cu1 -180.0(5) . . . . ?
O210 S28 C21 C22 156.9(5) . . . . ?
O29 S28 C21 C22 -76.0(5) . . . . ?
N211 S28 C21 C22 44.0(6) . . . . ?
O210 S28 C21 C26 -24.4(6) . . . . ?
O29 S28 C21 C26 102.6(6) . . . . ?
N211 S28 C21 C26 -137.3(5) . . . . ?
N217 C212 N213 C214 2.2(7) . . . . ?
N211 C212 N213 C214 179.9(4) . . . . ?
N120 C111 C112 C113 0.9(8) . . . . ?
C110 C111 C112 C113 -178.4(5) . . . . ?
C15 C14 C13 C12 0.9(10) . . . . ?
N11 C12 C13 C14 178.3(5) . . . . ?
C17 C12 C13 C14 -1.9(8) . . . . ?
C212 N217 C216 C215 0.1(7) . . . . ?
Cu1 N217 C216 C215 -170.2(4) . . . . ?
C212 N217 C216 C219 179.4(5) . . . . ?
Cu1 N217 C216 C219 9.1(9) . . . . ?
C111 C112 C113 C114 -1.2(9) . . . . ?
C119 C114 C113 C112 0.8(8) . . . . ?
C115 C114 C113 C112 -179.4(6) . . . . ?
C212 N213 C214 C215 -1.8(7) . . . . ?
C212 N213 C214 C218 178.9(5) . . . . ?
N11 C12 C17 C18 0.9(8) . . . . ?
C13 C12 C17 C18 -178.8(6) . . . . ?
N11 C12 C17 C16 -178.8(5) . . . . ?
C13 C12 C17 C16 1.4(8) . . . . ?
C116 C117 C118 C119 0.6(9) . . . . ?
N120 C119 C118 C117 179.5(5) . . . . ?
C114 C119 C118 C117 0.0(8) . . . . ?
C113 C114 C115 C116 -179.5(6) . . . . ?
C119 C114 C115 C116 0.2(9) . . . . ?
N213 C214 C215 C216 0.7(8) . . . . ?
C218 C214 C215 C216 180.0(5) . . . . ?
N217 C216 C215 C214 0.2(8) . . . . ?
C219 C216 C215 C214 -179.1(5) . . . . ?
C114 C115 C116 C117 0.4(10) . . . . ?
C118 C117 C116 C115 -0.9(10) . . . . ?
N11 C110 C19 C18 1.9(10) . . . . ?
C111 C110 C19 C18 -176.5(6) . . . . ?
C18 C17 C16 C15 -179.7(6) . . . . ?
C12 C17 C16 C15 0.1(9) . . . . ?
C17 C16 C15 C14 -1.1(10) . . . . ?
C13 C14 C15 C16 0.6(11) . . . . ?
C26 C21 C22 C23 1.8(10) . . . . ?
S28 C21 C22 C23 -179.6(5) . . . . ?
C110 C19 C18 C17 -1.1(11) . . . . ?
C16 C17 C18 C19 179.5(7) . . . . ?
C12 C17 C18 C19 -0.3(10) . . . . ?
C22 C21 C26 C25 -2.3(11) . . . . ?
S28 C21 C26 C25 179.0(6) . . . . ?
C23 C24 C25 C26 -0.5(12) . . . . ?
N27 C24 C25 C26 175.8(7) . . . . ?
C21 C26 C25 C24 1.7(12) . . . . ?
C25 C24 C23 C22 -0.1(11) . . . . ?
N27 C24 C23 C22 -176.4(7) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N27 H27A O210 0.86 2.54 2.945(7) 110 4_576
C22 H22 N213 0.93 2.69 3.479(8) 143 .
C219 H21E Cl2 0.96 2.97 3.565(6) 121.7 .

