# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Ni_dimer
_database_code_depnum_ccdc_archive 'CCDC 1417138'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

# start Validation Reply Form
# ALERT LEVEL B

_vrf_PLAT910_Ni_dimer            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 18 Note
RESPONSE: All available geometric data up to the given 2theta-limit 
was collected with an optimized data collection strategy. 
Data completeness of 98.6% is enough for a good refinement.
;
_vrf_PLAT362_Ni_dimer            
;
PROBLEM: There is a remaining equivocality around the solvent acetone. 
	The assigned water molecule is close to one of the methyl group
	of acetone.  
RESPONSE: The presence of acetone has been proven by an NMR spectrum, while
	an alternative crystallographic explanation (sodium acetate) could
	be excluded due to the absence of Na in the sample. Thus, we left 
	the water molecule despite the short O1-C74 distance in the refinement. 
;

# end Validation Reply Form

######################################


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H64 N10 Ni2 O9 S4'
_chemical_formula_sum            'C39 H64 N10 Ni2 O9 S4'
_chemical_formula_weight         1062.66

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

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1830(10)
_cell_length_b                   45.8270(10)
_cell_length_c                   11.2610(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.310(10)
_cell_angle_gamma                90
_cell_volume                     4959.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25242
_cell_measurement_theta_min      3.228
_cell_measurement_theta_max      29.198

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.988
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36909
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.228
_diffrn_reflns_theta_max         29.198
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13232
_reflns_number_gt                6041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13232
_refine_ls_number_parameters     599
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.45312(5) 0.61661(2) 0.81973(5) 0.02658(12) Uani 1 1 d . . . . .
C2 C 0.0585(5) 0.59160(11) 0.8130(5) 0.0465(12) Uani 1 1 d D . . . .
H2A H 0.1471 0.5875 0.8791 0.070 Uiso 1 1 calc R U . . .
H2B H 0.0449 0.5778 0.7435 0.070 Uiso 1 1 calc R U . . .
H2C H -0.0178 0.5896 0.8473 0.070 Uiso 1 1 calc R U . . .
Ni2 Ni 0.14074(5) 0.63404(2) 0.62234(5) 0.02812(13) Uani 1 1 d D . . . .
O2 O 0.0606(3) 0.62076(7) 0.7677(3) 0.0336(7) Uani 1 1 d D . . . .
H2 H -0.001(4) 0.6310(5) 0.788(4) 0.050 Uiso 1 1 d D U . . .
O3 O 0.2512(3) 0.64824(7) 0.5042(3) 0.0362(7) Uani 1 1 d . . . . .
H3A H 0.3195 0.6612 0.5436 0.054 Uiso 1 1 d R U . . .
H3B H 0.1942 0.6573 0.4343 0.054 Uiso 1 1 d R U . . .
O11 O 0.3082(3) 0.65331(7) 0.7594(2) 0.0295(6) Uani 1 1 d . . . . .
C12 C 0.2695(4) 0.66429(10) 0.8483(4) 0.0312(9) Uani 1 1 d . . . . .
N13 N 0.1858(4) 0.68642(8) 0.8382(3) 0.0362(9) Uani 1 1 d . . . . .
C14 C 0.1077(5) 0.69818(11) 0.7237(4) 0.0367(10) Uani 1 1 d . . . . .
S15 S 0.00547(12) 0.67734(3) 0.59990(11) 0.0380(3) Uani 1 1 d . . . . .
N16 N 0.1023(5) 0.72718(10) 0.7188(4) 0.0487(11) Uani 1 1 d . . . . .
C17 C 0.0015(7) 0.74386(13) 0.6190(5) 0.0628(17) Uani 1 1 d . . . . .
H17A H -0.0406 0.7310 0.5455 0.075 Uiso 1 1 calc R U . . .
H17B H 0.0499 0.7600 0.5921 0.075 Uiso 1 1 calc R U . . .
C18 C -0.1113(8) 0.75617(19) 0.6630(7) 0.095(3) Uani 1 1 d . . . . .
H18A H -0.0695 0.7682 0.7380 0.143 Uiso 1 1 calc R U . . .
H18B H -0.1639 0.7402 0.6835 0.143 Uiso 1 1 calc R U . . .
H18C H -0.1741 0.7682 0.5961 0.143 Uiso 1 1 calc R U . . .
C19 C 0.2057(7) 0.74468(13) 0.8151(5) 0.0665(18) Uani 1 1 d . . . . .
H19A H 0.2344 0.7341 0.8964 0.080 Uiso 1 1 calc R U . . .
H19B H 0.1637 0.7635 0.8267 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3315(7) 0.75029(16) 0.7756(7) 0.081(2) Uani 1 1 d . . . . .
H20A H 0.3885 0.7657 0.8285 0.122 Uiso 1 1 calc R U . . .
H20B H 0.3010 0.7565 0.6874 0.122 Uiso 1 1 calc R U . . .
H20C H 0.3865 0.7324 0.7854 0.122 Uiso 1 1 calc R U . . .
O21 O 0.5509(3) 0.56093(7) 1.1277(3) 0.0421(8) Uani 1 1 d . . . . .
C22 C 0.5080(4) 0.57922(10) 1.0419(4) 0.0310(9) Uani 1 1 d . . . . .
N23 N 0.5163(4) 0.57861(8) 0.9254(3) 0.0292(8) Uani 1 1 d . . . . .
C24 C 0.5831(5) 0.55475(10) 0.8908(4) 0.0337(10) Uani 1 1 d . . . . .
S25 S 0.75435(13) 0.55544(3) 0.91507(13) 0.0485(3) Uani 1 1 d . . . . .
N26 N 0.4993(4) 0.53279(8) 0.8322(3) 0.0354(8) Uani 1 1 d . . . . .
C27 C 0.5551(6) 0.50692(11) 0.7893(4) 0.0454(12) Uani 1 1 d . . . . .
H27A H 0.4995 0.4896 0.7956 0.055 Uiso 1 1 calc R U . . .
H27B H 0.6521 0.5036 0.8446 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5520(7) 0.51031(15) 0.6540(5) 0.0689(18) Uani 1 1 d . . . . .
H28A H 0.6156 0.5260 0.6493 0.103 Uiso 1 1 calc R U . . .
H28B H 0.4573 0.5151 0.6001 0.103 Uiso 1 1 calc R U . . .
H28C H 0.5813 0.4920 0.6254 0.103 Uiso 1 1 calc R U . . .
C29 C 0.3468(5) 0.53345(11) 0.8021(4) 0.0394(11) Uani 1 1 d . . . . .
H29A H 0.3021 0.5246 0.7183 0.047 Uiso 1 1 calc R U . . .
H29B H 0.3156 0.5540 0.7979 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2997(6) 0.51730(13) 0.8983(5) 0.0570(15) Uani 1 1 d . . . . .
H30A H 0.3373 0.5270 0.9802 0.085 Uiso 1 1 calc R U . . .
H30B H 0.3334 0.4971 0.9054 0.085 Uiso 1 1 calc R U . . .
H30C H 0.1978 0.5173 0.8716 0.085 Uiso 1 1 calc R U . . .
O31 O 0.2719(3) 0.59812(6) 0.6674(2) 0.0279(6) Uani 1 1 d . . . . .
C32 C 0.3028(4) 0.58869(10) 0.5711(4) 0.0285(9) Uani 1 1 d . . . . .
N33 N 0.2207(4) 0.57699(9) 0.4676(3) 0.0321(8) Uani 1 1 d . . . . .
C34 C 0.0790(4) 0.57697(10) 0.4357(4) 0.0322(9) Uani 1 1 d . . . . .
S35 S -0.01738(11) 0.60504(3) 0.46616(10) 0.0352(3) Uani 1 1 d . . . . .
N36 N 0.0163(4) 0.55414(9) 0.3668(3) 0.0381(9) Uani 1 1 d . . . . .
C37 C 0.0943(6) 0.53045(13) 0.3322(5) 0.0534(14) Uani 1 1 d . . . . .
H37A H 0.0451 0.5118 0.3306 0.064 Uiso 1 1 calc R U . . .
H37B H 0.1876 0.5289 0.3969 0.064 Uiso 1 1 calc R U . . .
C38 C 0.1109(7) 0.53548(17) 0.2047(6) 0.080(2) Uani 1 1 d . . . . .
H38A H 0.1728 0.5521 0.2099 0.120 Uiso 1 1 calc R U . . .
H38B H 0.0197 0.5395 0.1422 0.120 Uiso 1 1 calc R U . . .
H38C H 0.1508 0.5180 0.1798 0.120 Uiso 1 1 calc R U . . .
C39 C -0.1360(5) 0.55112(12) 0.3191(5) 0.0476(13) Uani 1 1 d . . . . .
H39A H -0.1648 0.5415 0.2357 0.057 Uiso 1 1 calc R U . . .
H39B H -0.1795 0.5707 0.3088 0.057 Uiso 1 1 calc R U . . .
C40 C -0.1858(6) 0.53315(14) 0.4095(6) 0.0665(17) Uani 1 1 d . . . . .
H40A H -0.1563 0.5426 0.4923 0.100 Uiso 1 1 calc R U . . .
H40B H -0.1455 0.5135 0.4171 0.100 Uiso 1 1 calc R U . . .
H40C H -0.2875 0.5318 0.3773 0.100 Uiso 1 1 calc R U . . .
O41 O 0.8425(3) 0.64583(7) 0.8272(3) 0.0398(8) Uani 1 1 d . . . . .
C42 C 0.7232(4) 0.63518(10) 0.8086(4) 0.0295(9) Uani 1 1 d . . . . .
N43 N 0.6416(3) 0.63914(8) 0.8778(3) 0.0291(8) Uani 1 1 d . . . . .
C44 C 0.6785(4) 0.65938(10) 0.9772(4) 0.0335(10) Uani 1 1 d . . . . .
S45 S 0.61386(15) 0.69357(3) 0.94565(13) 0.0513(3) Uani 1 1 d . . . . .
N46 N 0.7556(4) 0.65013(9) 1.0905(3) 0.0354(8) Uani 1 1 d . . . . .
C47 C 0.8109(5) 0.62013(11) 1.1140(4) 0.0408(11) Uani 1 1 d . . . . .
H47A H 0.7573 0.6074 1.0436 0.049 Uiso 1 1 calc R U . . .
H47B H 0.7981 0.6127 1.1919 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9639(5) 0.61851(13) 1.1275(5) 0.0509(13) Uani 1 1 d . . . . .
H48A H 1.0178 0.6307 1.1984 0.076 Uiso 1 1 calc R U . . .
H48B H 0.9771 0.6256 1.0500 0.076 Uiso 1 1 calc R U . . .
H48C H 0.9957 0.5982 1.1426 0.076 Uiso 1 1 calc R U . . .
C49 C 0.7930(5) 0.66944(12) 1.2012(4) 0.0447(12) Uani 1 1 d . . . . .
H49A H 0.7982 0.6898 1.1740 0.054 Uiso 1 1 calc R U . . .
H49B H 0.8861 0.6639 1.2594 0.054 Uiso 1 1 calc R U . . .
C50 C 0.6883(6) 0.66762(14) 1.2699(5) 0.0603(16) Uani 1 1 d . . . . .
H50A H 0.7181 0.6802 1.3443 0.090 Uiso 1 1 calc R U . . .
H50B H 0.6819 0.6474 1.2960 0.090 Uiso 1 1 calc R U . . .
H50C H 0.5970 0.6740 1.2139 0.090 Uiso 1 1 calc R U . . .
N51 N 0.3928(3) 0.62479(8) 0.9672(3) 0.0280(8) Uani 1 1 d . . . . .
C52 C 0.3191(4) 0.64873(10) 0.9711(4) 0.0307(9) Uani 1 1 d . . . . .
C53 C 0.2852(5) 0.65521(11) 1.0792(4) 0.0400(11) Uani 1 1 d . . . . .
H53 H 0.2341 0.6723 1.0835 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3281(5) 0.63599(12) 1.1797(4) 0.0424(12) Uani 1 1 d . . . . .
H54 H 0.3070 0.6400 1.2542 0.051 Uiso 1 1 calc R U . . .
C55 C 0.4014(5) 0.61105(12) 1.1723(4) 0.0410(12) Uani 1 1 d . . . . .
H55 H 0.4295 0.5976 1.2403 0.049 Uiso 1 1 calc R U . . .
C56 C 0.4330(4) 0.60605(10) 1.0637(4) 0.0304(9) Uani 1 1 d . . . . .
N61 N 0.5256(3) 0.60818(8) 0.6794(3) 0.0290(8) Uani 1 1 d . . . . .
C62 C 0.4513(4) 0.59293(10) 0.5787(3) 0.0272(9) Uani 1 1 d . . . . .
C63 C 0.5070(4) 0.58449(10) 0.4868(4) 0.0343(10) Uani 1 1 d . . . . .
H63 H 0.4550 0.5728 0.4175 0.041 Uiso 1 1 calc R U . . .
C64 C 0.6398(5) 0.59356(12) 0.4992(4) 0.0414(12) Uani 1 1 d . . . . .
H64 H 0.6803 0.5883 0.4374 0.050 Uiso 1 1 calc R U . . .
C65 C 0.7141(5) 0.61033(12) 0.6012(4) 0.0411(12) Uani 1 1 d . . . . .
H65 H 0.8044 0.6173 0.6084 0.049 Uiso 1 1 calc R U . . .
C66 C 0.6557(4) 0.61692(10) 0.6928(4) 0.0301(9) Uani 1 1 d . . . . .
C72 C 0.2113(11) 0.7253(2) 0.4033(9) 0.125(4) Uani 1 1 d . . . . .
H72A H 0.1641 0.7213 0.4646 0.187 Uiso 1 1 calc R U . . .
H72B H 0.2016 0.7460 0.3807 0.187 Uiso 1 1 calc R U . . .
H72C H 0.3102 0.7204 0.4402 0.187 Uiso 1 1 calc R U . . .
O72 O 0.1466(5) 0.68300(10) 0.2901(3) 0.0602(11) Uani 1 1 d . . . . .
C73 C 0.1524(9) 0.7087(2) 0.2973(8) 0.086(2) Uani 1 1 d . . . . .
C74 C 0.0856(7) 0.72391(14) 0.1867(5) 0.0637(16) Uani 1 1 d D . . . .
H74A H 0.0190 0.7377 0.2014 0.095 Uiso 1 1 calc R U . . .
H74B H 0.0361 0.7101 0.1205 0.095 Uiso 1 1 calc R U . . .
H74C H 0.1547 0.7346 0.1605 0.095 Uiso 1 1 calc R U . . .
C71 C 0.4176(7) 0.30607(18) 0.4120(7) 0.089(2) Uani 1 1 d . . . . .
H71A H 0.3280 0.3087 0.3451 0.134 Uiso 1 1 calc R U . . .
H71B H 0.4172 0.3168 0.4871 0.134 Uiso 1 1 calc R U . . .
H71C H 0.4326 0.2853 0.4323 0.134 Uiso 1 1 calc R U . . .
O71 O 0.5251(4) 0.31667(10) 0.3713(3) 0.0617(11) Uani 1 1 d . . . . .
H71 H 0.4986 0.3166 0.2923 0.093 Uiso 1 1 calc R U . . .
O1 O -0.0253 0.6998 -0.0179 0.145(3) Uani 1 1 d D . . . .
H1A H -0.089(8) 0.6844(16) -0.039(4) 0.19(4) Uiso 1 1 d D . . . .
H1B H 0.007(6) 0.6968(17) -0.085(4) 0.15(4) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N51 1.988(3) . ?
Ni1 N61 1.991(3) . ?
Ni1 N43 2.085(3) . ?
Ni1 N23 2.087(4) . ?
Ni1 O11 2.192(3) . ?
Ni1 O31 2.230(3) . ?
C2 O2 1.433(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Ni2 O31 2.074(3) . ?
Ni2 O11 2.081(3) . ?
Ni2 O3 2.109(3) . ?
Ni2 O2 2.145(3) . ?
Ni2 S35 2.3620(13) . ?
Ni2 S15 2.3810(13) . ?
O2 H2 0.873(9) . ?
O3 H3A 0.9095 . ?
O3 H3B 0.9093 . ?
O11 C12 1.292(5) . ?
C12 N13 1.305(6) . ?
C12 C52 1.489(6) . ?
N13 C14 1.381(6) . ?
C14 N16 1.330(6) . ?
C14 S15 1.726(5) . ?
N16 C17 1.462(7) . ?
N16 C19 1.475(7) . ?
C17 C18 1.503(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.510(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O21 C22 1.244(5) . ?
C22 N23 1.342(5) . ?
C22 C56 1.510(6) . ?
N23 C24 1.409(6) . ?
C24 N26 1.343(6) . ?
C24 S25 1.674(5) . ?
N26 C27 1.464(6) . ?
N26 C29 1.476(6) . ?
C27 C28 1.521(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.515(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C32 1.299(5) . ?
C32 N33 1.304(5) . ?
C32 C62 1.499(6) . ?
N33 C34 1.367(5) . ?
C34 N36 1.333(6) . ?
C34 S35 1.720(5) . ?
N36 C39 1.471(6) . ?
N36 C37 1.472(6) . ?
C37 C38 1.517(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.520(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 C42 1.261(5) . ?
C42 N43 1.327(5) . ?
C42 C66 1.510(6) . ?
N43 C44 1.406(5) . ?
C44 N46 1.327(6) . ?
C44 S45 1.691(5) . ?
N46 C47 1.476(6) . ?
N46 C49 1.473(6) . ?
C47 C48 1.517(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.513(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N51 C52 1.338(5) . ?
N51 C56 1.338(5) . ?
C52 C53 1.403(5) . ?
C53 C54 1.386(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
N61 C62 1.334(5) . ?
N61 C66 1.343(5) . ?
C62 C63 1.389(5) . ?
C63 C64 1.377(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(6) . ?
C65 H65 0.9500 . ?
C72 C73 1.376(12) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O72 C73 1.179(9) . ?
C73 C74 1.394(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C71 O71 1.406(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O71 H71 0.8400 . ?
O1 H1A 0.936(18) . ?
O1 H1B 0.924(18) . ?

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
N51 Ni1 N61 176.43(14) . . ?
N51 Ni1 N43 98.69(13) . . ?
N61 Ni1 N43 78.51(13) . . ?
N51 Ni1 N23 78.64(13) . . ?
N61 Ni1 N23 99.52(14) . . ?
N43 Ni1 N23 98.98(14) . . ?
N51 Ni1 O11 75.63(12) . . ?
N61 Ni1 O11 106.94(12) . . ?
N43 Ni1 O11 99.95(13) . . ?
N23 Ni1 O11 149.97(12) . . ?
N51 Ni1 O31 107.99(12) . . ?
N61 Ni1 O31 75.23(12) . . ?
N43 Ni1 O31 150.61(11) . . ?
N23 Ni1 O31 98.17(12) . . ?
O11 Ni1 O31 75.65(11) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O31 Ni2 O11 81.48(11) . . ?
O31 Ni2 O3 87.96(11) . . ?
O11 Ni2 O3 81.94(11) . . ?
O31 Ni2 O2 88.00(11) . . ?
O11 Ni2 O2 88.83(11) . . ?
O3 Ni2 O2 170.39(12) . . ?
O31 Ni2 S35 87.76(8) . . ?
O11 Ni2 S35 168.76(9) . . ?
O3 Ni2 S35 94.49(9) . . ?
O2 Ni2 S35 94.06(9) . . ?
O31 Ni2 S15 172.09(8) . . ?
O11 Ni2 S15 91.63(9) . . ?
O3 Ni2 S15 94.96(9) . . ?
O2 Ni2 S15 87.97(9) . . ?
S35 Ni2 S15 99.32(5) . . ?
C2 O2 Ni2 126.2(3) . . ?
C2 O2 H2 108.3(14) . . ?
Ni2 O2 H2 122.4(14) . . ?
Ni2 O3 H3A 112.0 . . ?
Ni2 O3 H3B 111.5 . . ?
H3A O3 H3B 106.9 . . ?
C12 O11 Ni2 110.8(3) . . ?
C12 O11 Ni1 113.9(3) . . ?
Ni2 O11 Ni1 101.94(12) . . ?
O11 C12 N13 126.3(4) . . ?
O11 C12 C52 115.9(4) . . ?
N13 C12 C52 117.6(4) . . ?
C12 N13 C14 122.8(4) . . ?
N16 C14 N13 115.6(4) . . ?
N16 C14 S15 120.9(3) . . ?
N13 C14 S15 123.1(4) . . ?
C14 S15 Ni2 101.66(16) . . ?
C14 N16 C17 124.3(5) . . ?
C14 N16 C19 120.2(4) . . ?
C17 N16 C19 115.5(5) . . ?
N16 C17 C18 111.2(5) . . ?
N16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N16 C19 C20 110.2(5) . . ?
N16 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N16 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O21 C22 N23 128.7(4) . . ?
O21 C22 C56 119.3(4) . . ?
N23 C22 C56 112.0(3) . . ?
C22 N23 C24 118.6(4) . . ?
C22 N23 Ni1 115.6(3) . . ?
C24 N23 Ni1 125.1(3) . . ?
N26 C24 N23 115.5(4) . . ?
N26 C24 S25 123.6(4) . . ?
N23 C24 S25 120.8(3) . . ?
C24 N26 C27 121.0(4) . . ?
C24 N26 C29 123.1(4) . . ?
C27 N26 C29 115.8(4) . . ?
N26 C27 C28 111.5(4) . . ?
N26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N26 C29 C30 112.6(4) . . ?
N26 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
N26 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 O31 Ni2 112.0(2) . . ?
C32 O31 Ni1 113.7(2) . . ?
Ni2 O31 Ni1 100.88(12) . . ?
O31 C32 N33 128.5(4) . . ?
O31 C32 C62 115.3(3) . . ?
N33 C32 C62 116.2(3) . . ?
C32 N33 C34 123.0(4) . . ?
N36 C34 N33 114.5(4) . . ?
N36 C34 S35 120.6(3) . . ?
N33 C34 S35 124.7(3) . . ?
C34 S35 Ni2 106.01(15) . . ?
C34 N36 C39 122.0(4) . . ?
C34 N36 C37 122.5(4) . . ?
C39 N36 C37 115.5(4) . . ?
N36 C37 C38 112.2(5) . . ?
N36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N36 C39 C40 110.6(4) . . ?
N36 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N36 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O41 C42 N43 127.3(4) . . ?
O41 C42 C66 119.7(4) . . ?
N43 C42 C66 112.8(3) . . ?
C42 N43 C44 120.2(4) . . ?
C42 N43 Ni1 116.0(3) . . ?
C44 N43 Ni1 123.6(3) . . ?
N46 C44 N43 118.2(4) . . ?
N46 C44 S45 124.3(3) . . ?
N43 C44 S45 117.5(3) . . ?
C44 N46 C47 122.7(4) . . ?
C44 N46 C49 121.8(4) . . ?
C47 N46 C49 115.5(4) . . ?
N46 C47 C48 112.5(4) . . ?
N46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
N46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N46 C49 C50 111.8(4) . . ?
N46 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N46 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 N51 C56 121.6(4) . . ?
C52 N51 Ni1 120.9(3) . . ?
C56 N51 Ni1 117.5(3) . . ?
N51 C52 C53 120.3(4) . . ?
N51 C52 C12 112.6(3) . . ?
C53 C52 C12 126.9(4) . . ?
C54 C53 C52 118.2(4) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C55 C54 C53 120.5(4) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C54 118.6(4) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
N51 C56 C55 120.9(4) . . ?
N51 C56 C22 115.2(3) . . ?
C55 C56 C22 123.8(4) . . ?
C62 N61 C66 120.9(4) . . ?
C62 N61 Ni1 121.4(3) . . ?
C66 N61 Ni1 117.6(3) . . ?
N61 C62 C63 121.5(4) . . ?
N61 C62 C32 113.2(3) . . ?
C63 C62 C32 125.0(4) . . ?
C64 C63 C62 118.0(4) . . ?
C64 C63 H63 121.0 . . ?
C62 C63 H63 121.0 . . ?
C63 C64 C65 120.1(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C66 119.3(4) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N61 C66 C65 120.1(4) . . ?
N61 C66 C42 114.4(3) . . ?
C65 C66 C42 125.4(4) . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O72 C73 C72 127.6(8) . . ?
O72 C73 C74 116.1(8) . . ?
C72 C73 C74 116.2(9) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O71 C71 H71A 109.5 . . ?
O71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
O71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 O71 H71 109.5 . . ?
H1A O1 H1B 95(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O11 C12 N13 -66.8(5) . . . . ?
Ni1 O11 C12 N13 179.0(4) . . . . ?
Ni2 O11 C12 C52 109.0(4) . . . . ?
Ni1 O11 C12 C52 -5.2(5) . . . . ?
O11 C12 N13 C14 11.4(8) . . . . ?
C52 C12 N13 C14 -164.3(4) . . . . ?
C12 N13 C14 N16 -137.9(5) . . . . ?
C12 N13 C14 S15 49.9(6) . . . . ?
N16 C14 S15 Ni2 152.8(4) . . . . ?
N13 C14 S15 Ni2 -35.4(4) . . . . ?
N13 C14 N16 C17 -164.9(5) . . . . ?
S15 C14 N16 C17 7.5(7) . . . . ?
N13 C14 N16 C19 17.7(7) . . . . ?
S15 C14 N16 C19 -170.0(4) . . . . ?
C14 N16 C17 C18 103.7(7) . . . . ?
C19 N16 C17 C18 -78.7(7) . . . . ?
C14 N16 C19 C20 88.7(6) . . . . ?
C17 N16 C19 C20 -89.0(6) . . . . ?
O21 C22 N23 C24 -1.0(7) . . . . ?
C56 C22 N23 C24 -179.7(4) . . . . ?
O21 C22 N23 Ni1 -172.4(4) . . . . ?
C56 C22 N23 Ni1 8.9(4) . . . . ?
C22 N23 C24 N26 93.9(5) . . . . ?
Ni1 N23 C24 N26 -95.6(4) . . . . ?
C22 N23 C24 S25 -89.5(4) . . . . ?
Ni1 N23 C24 S25 81.0(4) . . . . ?
N23 C24 N26 C27 178.9(4) . . . . ?
S25 C24 N26 C27 2.4(6) . . . . ?
N23 C24 N26 C29 1.6(6) . . . . ?
S25 C24 N26 C29 -174.9(3) . . . . ?
C24 N26 C27 C28 -91.8(5) . . . . ?
C29 N26 C27 C28 85.7(5) . . . . ?
C24 N26 C29 C30 -97.8(5) . . . . ?
C27 N26 C29 C30 84.7(5) . . . . ?
Ni2 O31 C32 N33 -65.9(5) . . . . ?
Ni1 O31 C32 N33 -179.5(4) . . . . ?
Ni2 O31 C32 C62 111.5(3) . . . . ?
Ni1 O31 C32 C62 -2.0(5) . . . . ?
O31 C32 N33 C34 10.8(7) . . . . ?
C62 C32 N33 C34 -166.6(4) . . . . ?
C32 N33 C34 N36 -149.8(4) . . . . ?
C32 N33 C34 S35 36.2(6) . . . . ?
N36 C34 S35 Ni2 168.8(3) . . . . ?
N33 C34 S35 Ni2 -17.5(4) . . . . ?
N33 C34 N36 C39 -177.3(4) . . . . ?
S35 C34 N36 C39 -2.9(6) . . . . ?
N33 C34 N36 C37 2.1(6) . . . . ?
S35 C34 N36 C37 176.4(4) . . . . ?
C34 N36 C37 C38 -93.5(6) . . . . ?
C39 N36 C37 C38 85.9(6) . . . . ?
C34 N36 C39 C40 -93.7(6) . . . . ?
C37 N36 C39 C40 87.0(5) . . . . ?
O41 C42 N43 C44 7.1(7) . . . . ?
C66 C42 N43 C44 -169.6(4) . . . . ?
O41 C42 N43 Ni1 -178.0(4) . . . . ?
C66 C42 N43 Ni1 5.3(5) . . . . ?
C42 N43 C44 N46 -89.8(5) . . . . ?
Ni1 N43 C44 N46 95.7(4) . . . . ?
C42 N43 C44 S45 93.5(4) . . . . ?
Ni1 N43 C44 S45 -81.0(4) . . . . ?
N43 C44 N46 C47 4.0(6) . . . . ?
S45 C44 N46 C47 -179.6(3) . . . . ?
N43 C44 N46 C49 -176.8(4) . . . . ?
S45 C44 N46 C49 -0.3(6) . . . . ?
C44 N46 C47 C48 102.4(5) . . . . ?
C49 N46 C47 C48 -76.9(5) . . . . ?
C44 N46 C49 C50 91.5(6) . . . . ?
C47 N46 C49 C50 -89.2(5) . . . . ?
C56 N51 C52 C53 1.8(6) . . . . ?
Ni1 N51 C52 C53 -175.8(3) . . . . ?
C56 N51 C52 C12 -172.3(4) . . . . ?
Ni1 N51 C52 C12 10.1(5) . . . . ?
O11 C12 C52 N51 -2.4(6) . . . . ?
N13 C12 C52 N51 173.8(4) . . . . ?
O11 C12 C52 C53 -176.0(4) . . . . ?
N13 C12 C52 C53 0.2(7) . . . . ?
N51 C52 C53 C54 -1.0(7) . . . . ?
C12 C52 C53 C54 172.2(5) . . . . ?
C52 C53 C54 C55 -0.5(7) . . . . ?
C53 C54 C55 C56 1.2(8) . . . . ?
C52 N51 C56 C55 -1.0(7) . . . . ?
Ni1 N51 C56 C55 176.6(3) . . . . ?
C52 N51 C56 C22 176.5(4) . . . . ?
Ni1 N51 C56 C22 -5.8(5) . . . . ?
C54 C55 C56 N51 -0.5(7) . . . . ?
C54 C55 C56 C22 -177.8(4) . . . . ?
O21 C22 C56 N51 178.8(4) . . . . ?
N23 C22 C56 N51 -2.3(5) . . . . ?
O21 C22 C56 C55 -3.7(7) . . . . ?
N23 C22 C56 C55 175.2(4) . . . . ?
C66 N61 C62 C63 2.6(6) . . . . ?
Ni1 N61 C62 C63 -173.4(3) . . . . ?
C66 N61 C62 C32 -172.1(4) . . . . ?
Ni1 N61 C62 C32 11.9(5) . . . . ?
O31 C32 C62 N61 -5.6(5) . . . . ?
N33 C32 C62 N61 172.2(4) . . . . ?
O31 C32 C62 C63 179.9(4) . . . . ?
N33 C32 C62 C63 -2.3(7) . . . . ?
N61 C62 C63 C64 -3.1(7) . . . . ?
C32 C62 C63 C64 170.9(4) . . . . ?
C62 C63 C64 C65 0.6(7) . . . . ?
C63 C64 C65 C66 2.4(8) . . . . ?
C62 N61 C66 C65 0.5(6) . . . . ?
Ni1 N61 C66 C65 176.7(4) . . . . ?
C62 N61 C66 C42 177.2(4) . . . . ?
Ni1 N61 C66 C42 -6.6(5) . . . . ?
C64 C65 C66 N61 -3.0(7) . . . . ?
C64 C65 C66 C42 -179.3(5) . . . . ?
O41 C42 C66 N61 -176.3(4) . . . . ?
N43 C42 C66 N61 0.6(6) . . . . ?
O41 C42 C66 C65 0.2(7) . . . . ?
N43 C42 C66 C65 177.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O71 0.91 1.86 2.762(5) 172.4 3_666
O3 H3B O72 0.91 1.93 2.790(5) 156.4 .
O71 H71 S45 0.84 2.59 3.410(4) 167.2 3_666

_refine_diff_density_max         1.121
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_NiPr_trimer
_database_code_depnum_ccdc_archive 'CCDC 1417140'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H71 N10 Ni2 O14 Pr S4'
_chemical_formula_sum            'C44 H71 N10 Ni2 O14 Pr S4'
_chemical_formula_weight         1350.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.3930(10)
_cell_length_b                   13.1710(10)
_cell_length_c                   22.9660(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.690(10)
_cell_angle_gamma                90
_cell_volume                     5837.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200.0
_cell_measurement_reflns_used    53177
_cell_measurement_theta_max      29.260
_cell_measurement_theta_min      2.656

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.670
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53177
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         29.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7883
_reflns_number_gt                5556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7883
_refine_ls_number_parameters     352
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr Pr 0.0000 0.44573(2) 0.2500 0.02150(6) Uani 1 2 d S T P . .
C1 C 0.0000 0.2210(3) 0.2500 0.0377(10) Uani 1 2 d S T P . .
Ni1 Ni -0.16579(2) 0.45720(3) 0.15931(2) 0.02839(9) Uani 1 1 d D . . . .
O1 O 0.04798(10) 0.26754(15) 0.22826(10) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.0000 0.1080(4) 0.2500 0.102(3) Uani 1 2 d S T P . .
H2A H 0.0142 0.0837 0.2136 0.153 Uiso 0.5 1 calc R U P A -1
H2B H -0.0458 0.0837 0.2546 0.153 Uiso 0.5 1 calc R U P A -1
H2C H 0.0316 0.0837 0.2817 0.153 Uiso 0.5 1 calc R U P A -1
C3 C -0.06123(14) 0.6200(2) 0.14340(13) 0.0297(6) Uani 1 1 d . . . . .
O3 O -0.02391(10) 0.59550(14) 0.18899(9) 0.0325(4) Uani 1 1 d . . . . .
C4 C -0.03399(17) 0.7035(2) 0.10660(15) 0.0439(8) Uani 1 1 d . . . . .
H4A H -0.0233 0.7623 0.1305 0.066 Uiso 1 1 calc R U . . .
H4B H -0.0685 0.7207 0.0753 0.066 Uiso 1 1 calc R U . . .
H4C H 0.0072 0.6805 0.0906 0.066 Uiso 1 1 calc R U . . .
O4 O -0.11872(10) 0.58166(15) 0.12509(9) 0.0380(5) Uani 1 1 d . . . . .
C5 C -0.19218(17) 0.2242(2) 0.18041(16) 0.0452(8) Uani 1 1 d D . . . .
H5A H -0.2089 0.2079 0.1408 0.068 Uiso 1 1 calc R U . . .
H5B H -0.2113 0.1773 0.2065 0.068 Uiso 1 1 calc R U . . .
H5C H -0.1425 0.2196 0.1851 0.068 Uiso 1 1 calc R U . . .
O5 O -0.21296(10) 0.32581(15) 0.19366(10) 0.0378(5) Uani 1 1 d D . . . .
O11 O -0.07074(9) 0.38498(14) 0.15536(8) 0.0271(4) Uani 1 1 d . . . . .
C12 C -0.04641(14) 0.3792(2) 0.10511(12) 0.0304(6) Uani 1 1 d . . . . .
N13 N -0.07683(12) 0.3456(2) 0.05587(11) 0.0401(6) Uani 1 1 d . . . . .
C14 C -0.14576(17) 0.3232(3) 0.04569(14) 0.0447(8) Uani 1 1 d . . . . .
S15 S -0.21028(4) 0.40117(7) 0.06411(4) 0.04272(19) Uani 1 1 d . . . . .
N16 N -0.16015(16) 0.2408(3) 0.01381(16) 0.0708(11) Uani 1 1 d . . . . .
C17 C -0.2329(2) 0.2006(4) 0.0008(2) 0.0828(15) Uani 1 1 d . . . . .
H17A H -0.2322 0.1274 -0.0040 0.099 Uiso 1 1 calc R U . . .
H17B H -0.2604 0.2168 0.0325 0.099 Uiso 1 1 calc R U . . .
C18 C -0.2618(3) 0.2486(5) -0.0528(2) 0.1052(19) Uani 1 1 d . . . . .
H18A H -0.2330 0.2342 -0.0835 0.158 Uiso 1 1 calc R U . . .
H18B H -0.2640 0.3206 -0.0470 0.158 Uiso 1 1 calc R U . . .
H18C H -0.3076 0.2227 -0.0635 0.158 Uiso 1 1 calc R U . . .
C19 C -0.1059(3) 0.1838(4) -0.0139(3) 0.0909(17) Uani 1 1 d . . . . .
H19A H -0.1240 0.1602 -0.0524 0.109 Uiso 1 1 calc R U . . .
H19B H -0.0664 0.2273 -0.0181 0.109 Uiso 1 1 calc R U . . .
C20 C -0.0861(4) 0.1017(6) 0.0219(3) 0.140(3) Uani 1 1 d . . . . .
H20A H -0.0533 0.0609 0.0037 0.210 Uiso 1 1 calc R U . . .
H20B H -0.1261 0.0614 0.0278 0.210 Uiso 1 1 calc R U . . .
H20C H -0.0653 0.1259 0.0590 0.210 Uiso 1 1 calc R U . . .
O21 O 0.12891(9) 0.48259(14) 0.25540(8) 0.0284(4) Uani 1 1 d . . . . .
C22 C 0.16552(13) 0.4915(2) 0.21229(13) 0.0296(6) Uani 1 1 d . . . . .
N23 N 0.22987(12) 0.52258(18) 0.21032(11) 0.0340(6) Uani 1 1 d . . . . .
C24 C 0.27296(13) 0.5603(2) 0.25592(14) 0.0360(6) Uani 1 1 d . . . . .
S25 S 0.26518(4) 0.55274(7) 0.32903(4) 0.04375(18) Uani 1 1 d . . . . .
N26 N 0.32795(13) 0.6092(2) 0.23822(13) 0.0461(7) Uani 1 1 d . . . . .
C27 C 0.33192(19) 0.6330(3) 0.17601(18) 0.0583(10) Uani 1 1 d . . . . .
H27A H 0.3538 0.6988 0.1730 0.070 Uiso 1 1 calc R U . . .
H27B H 0.2853 0.6375 0.1565 0.070 Uiso 1 1 calc R U . . .
C28 C 0.3718(3) 0.5555(4) 0.1454(2) 0.0921(16) Uani 1 1 d . . . . .
H28A H 0.3734 0.5753 0.1053 0.138 Uiso 1 1 calc R U . . .
H28B H 0.3494 0.4907 0.1469 0.138 Uiso 1 1 calc R U . . .
H28C H 0.4181 0.5509 0.1644 0.138 Uiso 1 1 calc R U . . .
C29 C 0.38210(16) 0.6554(3) 0.27884(18) 0.0543(10) Uani 1 1 d . . . . .
H29A H 0.4258 0.6538 0.2617 0.065 Uiso 1 1 calc R U . . .
H29B H 0.3875 0.6164 0.3148 0.065 Uiso 1 1 calc R U . . .
C30 C 0.3643(2) 0.7629(3) 0.2922(2) 0.0647(11) Uani 1 1 d . . . . .
H30A H 0.3528 0.7992 0.2563 0.097 Uiso 1 1 calc R U . . .
H30B H 0.4033 0.7946 0.3140 0.097 Uiso 1 1 calc R U . . .
H30C H 0.3253 0.7638 0.3150 0.097 Uiso 1 1 calc R U . . .
N51 N 0.06291(10) 0.43641(17) 0.15317(9) 0.0274(5) Uani 1 1 d . . . . .
C52 C 0.02762(14) 0.4128(2) 0.10241(12) 0.0302(6) Uani 1 1 d . . . . .
C53 C 0.05599(16) 0.4200(2) 0.04915(13) 0.0414(8) Uani 1 1 d . . . . .
H53 H 0.0300 0.4030 0.0143 0.050 Uiso 1 1 calc R U . . .
C54 C 0.12375(16) 0.4532(3) 0.04927(13) 0.0481(8) Uani 1 1 d . . . . .
H54 H 0.1438 0.4600 0.0143 0.058 Uiso 1 1 calc R U . . .
C55 C 0.16110(16) 0.4759(2) 0.10166(14) 0.0411(8) Uani 1 1 d . . . . .
H55 H 0.2069 0.4972 0.1027 0.049 Uiso 1 1 calc R U . . .
C56 C 0.12927(13) 0.4665(2) 0.15323(12) 0.0296(6) Uani 1 1 d . . . . .
C61 C 0.1109(2) 0.1555(4) 0.1144(2) 0.0753(13) Uani 1 1 d . . . . .
H61A H 0.1401 0.1532 0.0831 0.113 Uiso 1 1 calc R U . . .
H61B H 0.0714 0.1976 0.1032 0.113 Uiso 1 1 calc R U . . .
H61C H 0.0956 0.0881 0.1225 0.113 Uiso 1 1 calc R U . . .
O61 O 0.14777(13) 0.1954(3) 0.16413(15) 0.0837(10) Uani 1 1 d . . . . .
H61 H 0.1207 0.2188 0.1859 0.126 Uiso 1 1 calc R U . . .
H5 H -0.2574(6) 0.3226(15) 0.194(2) 0.126 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr O3 2.4373(19) 2 ?
Pr O3 2.4373(19) . ?
Pr O21 2.5374(17) 2 ?
Pr O21 2.5375(17) . ?
Pr O11 2.5797(19) . ?
Pr O11 2.5798(19) 2 ?
Pr O1 2.5914(19) . ?
Pr O1 2.5915(19) 2 ?
Pr N51 2.643(2) . ?
Pr N51 2.643(2) 2 ?
Pr C1 2.959(4) . ?
C1 O1 1.258(3) . ?
C1 O1 1.258(3) 2 ?
C1 C2 1.489(6) . ?
Ni1 O21 2.0451(19) 2 ?
Ni1 O4 2.0689(19) . ?
Ni1 O11 2.0842(17) . ?
Ni1 O5 2.144(2) . ?
Ni1 S25 2.3393(8) 2 ?
Ni1 S15 2.3865(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O3 1.255(3) . ?
C3 O4 1.258(3) . ?
C3 C4 1.513(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O5 1.439(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O5 H5 0.864(9) . ?
O11 C12 1.292(3) . ?
C12 N13 1.300(4) . ?
C12 C52 1.510(4) . ?
N13 C14 1.366(4) . ?
C14 N16 1.323(4) . ?
C14 S15 1.705(3) . ?
N16 C19 1.486(5) . ?
N16 C17 1.509(5) . ?
C17 C18 1.446(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.389(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O21 C22 1.280(3) . ?
O21 Ni1 2.0451(19) 2 ?
C22 N23 1.319(3) . ?
C22 C56 1.501(4) . ?
N23 C24 1.367(4) . ?
C24 N26 1.343(3) . ?
C24 S25 1.703(3) . ?
S25 Ni1 2.3394(8) 2 ?
N26 C29 1.466(4) . ?
N26 C27 1.472(5) . ?
C27 C28 1.497(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.497(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N51 C52 1.329(4) . ?
N51 C56 1.346(3) . ?
C52 C53 1.393(4) . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.374(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(4) . ?
C55 H55 0.9300 . ?
C61 O61 1.389(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O61 H61 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pr O3 71.94(9) 2 . ?
O3 Pr O21 90.21(6) 2 2 ?
O3 Pr O21 71.74(6) . 2 ?
O3 Pr O21 71.74(6) 2 . ?
O3 Pr O21 90.20(6) . . ?
O21 Pr O21 157.94(8) 2 . ?
O3 Pr O11 142.22(6) 2 . ?
O3 Pr O11 73.25(6) . . ?
O21 Pr O11 65.11(6) 2 . ?
O21 Pr O11 122.65(6) . . ?
O3 Pr O11 73.24(6) 2 2 ?
O3 Pr O11 142.22(6) . 2 ?
O21 Pr O11 122.65(6) 2 2 ?
O21 Pr O11 65.11(6) . 2 ?
O11 Pr O11 143.86(8) . 2 ?
O3 Pr O1 142.40(7) 2 . ?
O3 Pr O1 132.35(7) . . ?
O21 Pr O1 122.32(6) 2 . ?
O21 Pr O1 79.16(6) . . ?
O11 Pr O1 74.21(6) . . ?
O11 Pr O1 73.16(6) 2 . ?
O3 Pr O1 132.35(7) 2 2 ?
O3 Pr O1 142.40(7) . 2 ?
O21 Pr O1 79.16(6) 2 2 ?
O21 Pr O1 122.32(6) . 2 ?
O11 Pr O1 73.16(6) . 2 ?
O11 Pr O1 74.21(6) 2 2 ?
O1 Pr O1 50.18(8) . 2 ?
O3 Pr N51 116.35(7) 2 . ?
O3 Pr N51 68.37(7) . . ?
O21 Pr N51 120.16(6) 2 . ?
O21 Pr N51 61.01(6) . . ?
O11 Pr N51 61.84(6) . . ?
O11 Pr N51 116.31(6) 2 . ?
O1 Pr N51 65.88(7) . . ?
O1 Pr N51 108.94(7) 2 . ?
O3 Pr N51 68.36(7) 2 2 ?
O3 Pr N51 116.35(7) . 2 ?
O21 Pr N51 61.01(6) 2 2 ?
O21 Pr N51 120.16(6) . 2 ?
O11 Pr N51 116.31(6) . 2 ?
O11 Pr N51 61.84(6) 2 2 ?
O1 Pr N51 108.94(7) . 2 ?
O1 Pr N51 65.87(7) 2 2 ?
N51 Pr N51 174.67(10) . 2 ?
O3 Pr C1 144.03(5) 2 . ?
O3 Pr C1 144.03(5) . . ?
O21 Pr C1 101.03(4) 2 . ?
O21 Pr C1 101.03(4) . . ?
O11 Pr C1 71.93(4) . . ?
O11 Pr C1 71.93(4) 2 . ?
O1 Pr C1 25.09(4) . . ?
O1 Pr C1 25.09(4) 2 . ?
N51 Pr C1 87.34(5) . . ?
N51 Pr C1 87.34(5) 2 . ?
O1 C1 O1 121.7(4) . 2 ?
O1 C1 C2 119.14(18) . . ?
O1 C1 C2 119.14(18) 2 . ?
O1 C1 Pr 60.86(18) . . ?
O1 C1 Pr 60.86(18) 2 . ?
C2 C1 Pr 180.0 . . ?
O21 Ni1 O4 96.24(8) 2 . ?
O21 Ni1 O11 83.65(7) 2 . ?
O4 Ni1 O11 85.39(7) . . ?
O21 Ni1 O5 84.32(8) 2 . ?
O4 Ni1 O5 178.59(8) . . ?
O11 Ni1 O5 93.39(7) . . ?
O21 Ni1 S25 90.94(5) 2 2 ?
O4 Ni1 S25 90.97(6) . 2 ?
O11 Ni1 S25 173.10(6) . 2 ?
O5 Ni1 S25 90.32(6) . 2 ?
O21 Ni1 S15 171.26(6) 2 . ?
O4 Ni1 S15 91.72(6) . . ?
O11 Ni1 S15 93.44(6) . . ?
O5 Ni1 S15 87.64(6) . . ?
S25 Ni1 S15 92.52(3) 2 . ?
C1 O1 Pr 94.05(19) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 O4 126.5(3) . . ?
O3 C3 C4 116.7(3) . . ?
O4 C3 C4 116.9(3) . . ?
C3 O3 Pr 138.53(18) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 O4 Ni1 126.96(19) . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C5 O5 Ni1 122.29(17) . . ?
C5 O5 H5 105.0(16) . . ?
Ni1 O5 H5 120.5(16) . . ?
C12 O11 Ni1 117.97(18) . . ?
C12 O11 Pr 124.08(16) . . ?
Ni1 O11 Pr 102.74(7) . . ?
O11 C12 N13 128.5(3) . . ?
O11 C12 C52 116.9(2) . . ?
N13 C12 C52 114.5(2) . . ?
C12 N13 C14 125.0(3) . . ?
N16 C14 N13 114.9(3) . . ?
N16 C14 S15 120.8(3) . . ?
N13 C14 S15 123.9(2) . . ?
C14 S15 Ni1 101.90(12) . . ?
C14 N16 C19 122.1(3) . . ?
C14 N16 C17 122.7(3) . . ?
C19 N16 C17 115.2(3) . . ?
C18 C17 N16 106.9(4) . . ?
C18 C17 H17A 110.3 . . ?
N16 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
N16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N16 107.8(5) . . ?
C20 C19 H19A 110.1 . . ?
N16 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
N16 C19 H19B 110.1 . . ?
H19A C19 H19B 108.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 O21 Ni1 126.00(17) . 2 ?
C22 O21 Pr 126.81(17) . . ?
Ni1 O21 Pr 105.35(7) 2 . ?
O21 C22 N23 130.9(3) . . ?
O21 C22 C56 115.7(2) . . ?
N23 C22 C56 113.4(2) . . ?
C22 N23 C24 126.5(2) . . ?
N26 C24 N23 112.7(3) . . ?
N26 C24 S25 118.5(2) . . ?
N23 C24 S25 128.8(2) . . ?
C24 S25 Ni1 107.37(10) . 2 ?
C24 N26 C29 123.1(3) . . ?
C24 N26 C27 121.0(3) . . ?
C29 N26 C27 115.2(3) . . ?
N26 C27 C28 112.9(4) . . ?
N26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N26 C29 C30 111.0(3) . . ?
N26 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
N26 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 N51 C56 118.6(2) . . ?
C52 N51 Pr 120.56(16) . . ?
C56 N51 Pr 120.41(17) . . ?
N51 C52 C53 122.7(3) . . ?
N51 C52 C12 116.2(2) . . ?
C53 C52 C12 121.1(3) . . ?
C54 C53 C52 118.5(3) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C55 C54 C53 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 119.0(3) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N51 C56 C55 121.9(3) . . ?
N51 C56 C22 115.3(2) . . ?
C55 C56 C22 122.8(2) . . ?
O61 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 O61 H61 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
O1 C1 O1 Pr -0.003(0) 2 . . . ?
C2 C1 O1 Pr 180.000(0) . . . . ?
O4 C3 O3 Pr 28.8(4) . . . . ?
C4 C3 O3 Pr -150.6(2) . . . . ?
O3 C3 O4 Ni1 -6.4(4) . . . . ?
C4 C3 O4 Ni1 173.0(2) . . . . ?
Ni1 O11 C12 N13 -51.9(4) . . . . ?
Pr O11 C12 N13 176.7(2) . . . . ?
Ni1 O11 C12 C52 129.8(2) . . . . ?
Pr O11 C12 C52 -1.5(3) . . . . ?
O11 C12 N13 C14 10.4(5) . . . . ?
C52 C12 N13 C14 -171.3(3) . . . . ?
C12 N13 C14 N16 -140.3(4) . . . . ?
C12 N13 C14 S15 47.4(5) . . . . ?
N16 C14 S15 Ni1 145.4(3) . . . . ?
N13 C14 S15 Ni1 -42.7(3) . . . . ?
N13 C14 N16 C19 -6.2(6) . . . . ?
S15 C14 N16 C19 166.4(4) . . . . ?
N13 C14 N16 C17 176.5(4) . . . . ?
S15 C14 N16 C17 -10.9(6) . . . . ?
C14 N16 C17 C18 89.8(5) . . . . ?
C19 N16 C17 C18 -87.6(6) . . . . ?
C14 N16 C19 C20 98.4(6) . . . . ?
C17 N16 C19 C20 -84.1(6) . . . . ?
Ni1 O21 C22 N23 -27.3(4) 2 . . . ?
Pr O21 C22 N23 170.4(2) . . . . ?
Ni1 O21 C22 C56 155.42(17) 2 . . . ?
Pr O21 C22 C56 -6.9(3) . . . . ?
O21 C22 N23 C24 -4.5(5) . . . . ?
C56 C22 N23 C24 172.8(3) . . . . ?
C22 N23 C24 N26 -164.0(3) . . . . ?
C22 N23 C24 S25 15.9(5) . . . . ?
N26 C24 S25 Ni1 -177.9(2) . . . 2 ?
N23 C24 S25 Ni1 2.2(3) . . . 2 ?
N23 C24 N26 C29 -179.3(3) . . . . ?
S25 C24 N26 C29 0.8(4) . . . . ?
N23 C24 N26 C27 10.1(4) . . . . ?
S25 C24 N26 C27 -169.8(3) . . . . ?
C24 N26 C27 C28 -95.6(4) . . . . ?
C29 N26 C27 C28 93.1(4) . . . . ?
C24 N26 C29 C30 -89.2(4) . . . . ?
C27 N26 C29 C30 81.9(4) . . . . ?
C56 N51 C52 C53 -1.4(4) . . . . ?
Pr N51 C52 C53 171.2(2) . . . . ?
C56 N51 C52 C12 179.7(2) . . . . ?
Pr N51 C52 C12 -7.6(3) . . . . ?
O11 C12 C52 N51 6.0(4) . . . . ?
N13 C12 C52 N51 -172.5(3) . . . . ?
O11 C12 C52 C53 -172.8(3) . . . . ?
N13 C12 C52 C53 8.7(4) . . . . ?
N51 C52 C53 C54 0.0(5) . . . . ?
C12 C52 C53 C54 178.8(3) . . . . ?
C52 C53 C54 C55 1.2(5) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C52 N51 C56 C55 1.6(4) . . . . ?
Pr N51 C56 C55 -171.0(2) . . . . ?
C52 N51 C56 C22 -179.8(2) . . . . ?
Pr N51 C56 C22 7.5(3) . . . . ?
C54 C55 C56 N51 -0.4(5) . . . . ?
C54 C55 C56 C22 -178.8(3) . . . . ?
O21 C22 C56 N51 -0.9(4) . . . . ?
N23 C22 C56 N51 -178.7(2) . . . . ?
O21 C22 C56 C55 177.6(3) . . . . ?
N23 C22 C56 C55 -0.2(4) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_NiBa_trimer
_database_code_depnum_ccdc_archive 'CCDC 1417141'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H69 Ba N15 Ni2 O6 S6'
_chemical_formula_sum            'C51 H69 Ba N15 Ni2 O6 S6'
_chemical_formula_weight         1435.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   37.438(3)
_cell_length_b                   17.1664(13)
_cell_length_c                   19.0285(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12229.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9206
_cell_measurement_theta_min      3.196
_cell_measurement_theta_max      30.654

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             5888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.511
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6686
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.8959.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'D8 Quest Bruker CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82120
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7280
_reflns_number_gt                7034
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+2.7781P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3319 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7280
_refine_ls_number_parameters     402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0334
_refine_ls_wR_factor_gt          0.0332
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.5000 0.5000 0.44599(2) 0.00996(4) Uani 1 2 d S T P . .
Ni1 Ni 0.48104(2) 0.70901(2) 0.44759(2) 0.01080(6) Uani 1 1 d . . . . .
O11 O 0.45063(4) 0.61528(8) 0.41399(8) 0.0139(3) Uani 1 1 d . . . . .
C12 C 0.42726(6) 0.61177(13) 0.36588(13) 0.0182(5) Uani 1 1 d . . . . .
N13 N 0.41003(6) 0.66749(12) 0.33288(14) 0.0318(6) Uani 1 1 d . . . . .
C14 C 0.41726(6) 0.74516(14) 0.33777(14) 0.0239(5) Uani 1 1 d . . . . .
S15 S 0.45795(2) 0.78611(3) 0.35399(3) 0.01544(11) Uani 1 1 d . . . . .
O21 O 0.47964(4) 0.35254(8) 0.39420(8) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.44808(6) 0.33329(12) 0.37834(11) 0.0135(4) Uani 1 1 d . . . . .
N23 N 0.43260(5) 0.26455(11) 0.37610(11) 0.0160(4) Uani 1 1 d . . . . .
C24 C 0.44635(5) 0.19783(12) 0.40372(11) 0.0130(4) Uani 1 1 d . . . . .
S25 S 0.47673(2) 0.19059(3) 0.47101(3) 0.01453(11) Uani 1 1 d . . . . .
N26 N 0.43107(5) 0.13254(10) 0.37826(10) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.40008(6) 0.13609(13) 0.33023(13) 0.0205(5) Uani 1 1 d . . . . .
H27A H 0.3854 0.1821 0.3424 0.025 Uiso 1 1 calc R U . . .
H27B H 0.3852 0.0891 0.3374 0.025 Uiso 1 1 calc R U . . .
C28 C 0.41049(7) 0.14112(15) 0.25322(14) 0.0283(6) Uani 1 1 d . . . . .
H28A H 0.3889 0.1411 0.2241 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4254 0.0963 0.2408 0.042 Uiso 1 1 calc R U . . .
H28C H 0.4239 0.1893 0.2450 0.042 Uiso 1 1 calc R U . . .
C29 C 0.44337(6) 0.05409(13) 0.39731(12) 0.0171(5) Uani 1 1 d . . . . .
H29A H 0.4691 0.0563 0.4089 0.021 Uiso 1 1 calc R U . . .
H29B H 0.4405 0.0193 0.3562 0.021 Uiso 1 1 calc R U . . .
C30 C 0.42329(7) 0.01975(14) 0.45920(13) 0.0258(5) Uani 1 1 d . . . . .
H30A H 0.3975 0.0222 0.4501 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4289 0.0495 0.5018 0.039 Uiso 1 1 calc R U . . .
H30C H 0.4305 -0.0347 0.4658 0.039 Uiso 1 1 calc R U . . .
O31 O 0.49509(4) 0.63209(9) 0.52713(8) 0.0150(3) Uani 1 1 d . . . . .
C32 C 0.49020(6) 0.63846(13) 0.59281(12) 0.0168(4) Uani 1 1 d . . . . .
N33 N 0.48122(5) 0.69992(11) 0.62973(10) 0.0199(4) Uani 1 1 d . . . . .
C34 C 0.46836(6) 0.76649(13) 0.60102(12) 0.0172(4) Uani 1 1 d . . . . .
S35 S 0.43899(2) 0.76814(4) 0.53112(3) 0.01781(12) Uani 1 1 d . . . . .
N36 N 0.47853(6) 0.83147(11) 0.63495(10) 0.0226(4) Uani 1 1 d . . . . .
C37 C 0.50455(7) 0.82802(15) 0.69277(14) 0.0288(5) Uani 1 1 d . . . . .
H37A H 0.4992 0.7824 0.7227 0.035 Uiso 1 1 calc R U . . .
H37B H 0.5021 0.8754 0.7221 0.035 Uiso 1 1 calc R U . . .
C38 C 0.54273(8) 0.82202(19) 0.66661(16) 0.0398(7) Uani 1 1 d . . . . .
H38A H 0.5474 0.8638 0.6328 0.060 Uiso 1 1 calc R U . . .
H38B H 0.5463 0.7715 0.6438 0.060 Uiso 1 1 calc R U . . .
H38C H 0.5592 0.8269 0.7064 0.060 Uiso 1 1 calc R U . . .
C39 C 0.46781(8) 0.90921(14) 0.61183(14) 0.0327(6) Uani 1 1 d . . . . .
H39A H 0.4579 0.9059 0.5637 0.039 Uiso 1 1 calc R U . . .
H39B H 0.4891 0.9433 0.6102 0.039 Uiso 1 1 calc R U . . .
C40 C 0.44028(9) 0.94495(17) 0.66003(16) 0.0412(7) Uani 1 1 d . . . . .
H40A H 0.4322 0.9947 0.6404 0.062 Uiso 1 1 calc R U . . .
H40B H 0.4509 0.9539 0.7064 0.062 Uiso 1 1 calc R U . . .
H40C H 0.4199 0.9095 0.6646 0.062 Uiso 1 1 calc R U . . .
N51 N 0.43539(5) 0.47147(11) 0.36672(10) 0.0168(4) Uani 1 1 d . . . . .
C52 C 0.41453(6) 0.53097(14) 0.34580(13) 0.0194(5) Uani 1 1 d . . . . .
C53 C 0.38223(7) 0.52005(15) 0.31078(15) 0.0276(6) Uani 1 1 d . . . . .
H53 H 0.3686 0.5635 0.2955 0.033 Uiso 1 1 calc R U . . .
C54 C 0.37039(7) 0.44505(15) 0.29854(15) 0.0295(6) Uani 1 1 d . . . . .
H54 H 0.3484 0.4360 0.2750 0.035 Uiso 1 1 calc R U . . .
C55 C 0.39120(6) 0.38314(14) 0.32134(14) 0.0233(5) Uani 1 1 d . . . . .
H55 H 0.3834 0.3310 0.3148 0.028 Uiso 1 1 calc R U . . .
C56 C 0.42382(6) 0.39854(13) 0.35401(12) 0.0170(4) Uani 1 1 d . . . . .
N61 N 0.5000 0.5000 0.59986(14) 0.0201(6) Uani 1 2 d S T P . .
C62 C 0.49631(6) 0.56660(13) 0.63659(12) 0.0181(5) Uani 1 1 d . . . . .
C63 C 0.49704(6) 0.56924(14) 0.70968(12) 0.0203(5) Uani 1 1 d . . . . .
H63 H 0.4955 0.6176 0.7338 0.024 Uiso 1 1 calc R U . . .
C64 C 0.5000 0.5000 0.74648(18) 0.0223(7) Uani 1 2 d S T P . .
H64 H 0.5000 0.5000 0.7964 0.027 Uiso 1 2 calc R U P . .
N16B N 0.38663(19) 0.7949(4) 0.3427(5) 0.0130(15) Uani 0.374(8) 1 d . . P A 1
C19B C 0.35020(16) 0.7619(4) 0.3409(3) 0.0175(19) Uani 0.374(8) 1 d . . P A 1
H19A H 0.3330 0.8024 0.3560 0.021 Uiso 0.374(8) 1 calc R U P A 1
H19B H 0.3488 0.7184 0.3750 0.021 Uiso 0.374(8) 1 calc R U P A 1
C20B C 0.3393(2) 0.7321(4) 0.2688(4) 0.0243(19) Uani 0.374(8) 1 d . . P A 1
H20A H 0.3312 0.7759 0.2399 0.036 Uiso 0.374(8) 1 calc R U P A 1
H20B H 0.3200 0.6941 0.2738 0.036 Uiso 0.374(8) 1 calc R U P A 1
H20C H 0.3599 0.7072 0.2461 0.036 Uiso 0.374(8) 1 calc R U P A 1
N16A N 0.39072(12) 0.7878(2) 0.3110(3) 0.0150(9) Uani 0.626(8) 1 d . . P A 2
C19A C 0.35953(13) 0.7523(2) 0.2757(2) 0.0212(11) Uani 0.626(8) 1 d . . P A 2
H19C H 0.3680 0.7107 0.2438 0.025 Uiso 0.626(8) 1 calc R U P A 2
H19D H 0.3477 0.7925 0.2465 0.025 Uiso 0.626(8) 1 calc R U P A 2
C20A C 0.33244(12) 0.7182(3) 0.3260(3) 0.0327(14) Uani 0.626(8) 1 d . . P A 2
H20D H 0.3125 0.6961 0.2993 0.049 Uiso 0.626(8) 1 calc R U P A 2
H20E H 0.3235 0.7592 0.3572 0.049 Uiso 0.626(8) 1 calc R U P A 2
H20F H 0.3437 0.6772 0.3540 0.049 Uiso 0.626(8) 1 calc R U P A 2
C1 C 0.39027(7) 0.87507(14) 0.32267(15) 0.0280(6) Uani 1 1 d . . . . .
H1A H 0.3663 0.8928 0.3380 0.034 Uiso 1 1 calc R U . A 2
H1B H 0.4081 0.8905 0.3585 0.034 Uiso 1 1 calc R U . A 2
C2 C 0.39959(8) 0.90806(16) 0.25230(15) 0.0329(6) Uani 1 1 d . . . . .
H2A H 0.4236 0.8910 0.2390 0.049 Uiso 1 1 calc R U . . .
H2B H 0.3989 0.9651 0.2545 0.049 Uiso 1 1 calc R U . . .
H2C H 0.3823 0.8897 0.2173 0.049 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O31 2.7494(15) 2_665 ?
Ba1 O31 2.7494(15) . ?
Ba1 O11 2.7755(14) . ?
Ba1 O11 2.7755(14) 2_665 ?
Ba1 O21 2.8213(14) . ?
Ba1 O21 2.8213(14) 2_665 ?
Ba1 N51 2.8925(18) . ?
Ba1 N51 2.8926(18) 2_665 ?
Ba1 N61 2.928(3) . ?
Ba1 Ni1 3.6576(4) 2_665 ?
Ba1 Ni1 3.6576(4) . ?
Ni1 O11 2.0723(14) . ?
Ni1 O31 2.0762(15) . ?
Ni1 O21 2.0774(14) 2_665 ?
Ni1 S25 2.3806(6) 2_665 ?
Ni1 S15 2.3814(6) . ?
Ni1 S35 2.4567(6) . ?
O11 C12 1.268(3) . ?
C12 N13 1.313(3) . ?
C12 C52 1.516(3) . ?
N13 C14 1.364(3) . ?
C14 N16A 1.334(5) . ?
C14 N16B 1.433(7) . ?
C14 S15 1.706(2) . ?
O21 C22 1.263(3) . ?
O21 Ni1 2.0773(14) 2_665 ?
C22 N23 1.315(3) . ?
C22 C56 1.515(3) . ?
N23 C24 1.361(3) . ?
C24 N26 1.348(3) . ?
C24 S25 1.717(2) . ?
S25 Ni1 2.3807(6) 2_665 ?
N26 C29 1.469(3) . ?
N26 C27 1.478(3) . ?
C27 C28 1.519(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.517(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C32 1.268(3) . ?
C32 N33 1.311(3) . ?
C32 C62 1.506(3) . ?
N33 C34 1.355(3) . ?
C34 N36 1.344(3) . ?
C34 S35 1.726(2) . ?
N36 C39 1.461(3) . ?
N36 C37 1.471(3) . ?
C37 C38 1.517(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.510(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N51 C52 1.346(3) . ?
N51 C56 1.347(3) . ?
C52 C53 1.393(3) . ?
C53 C54 1.381(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(3) . ?
C55 H55 0.9500 . ?
N61 C62 1.347(3) 2_665 ?
N61 C62 1.347(3) . ?
C62 C63 1.392(3) . ?
C63 C64 1.384(3) . ?
C63 H63 0.9500 . ?
C64 C63 1.384(3) 2_665 ?
C64 H64 0.9500 . ?
N16B C1 1.434(7) . ?
N16B C19B 1.478(10) . ?
C19B C20B 1.521(11) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
N16A C19A 1.479(7) . ?
N16A C1 1.515(5) . ?
C19A C20A 1.513(7) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
O31 Ba1 O31 111.68(6) 2_665 . ?
O31 Ba1 O11 139.10(4) 2_665 . ?
O31 Ba1 O11 59.38(4) . . ?
O31 Ba1 O11 59.38(4) 2_665 2_665 ?
O31 Ba1 O11 139.09(4) . 2_665 ?
O11 Ba1 O11 154.65(6) . 2_665 ?
O31 Ba1 O21 58.28(4) 2_665 . ?
O31 Ba1 O21 156.64(4) . . ?
O11 Ba1 O21 112.53(4) . . ?
O11 Ba1 O21 57.56(4) 2_665 . ?
O31 Ba1 O21 156.64(4) 2_665 2_665 ?
O31 Ba1 O21 58.28(4) . 2_665 ?
O11 Ba1 O21 57.56(4) . 2_665 ?
O11 Ba1 O21 112.53(4) 2_665 2_665 ?
O21 Ba1 O21 139.12(6) . 2_665 ?
O31 Ba1 N51 102.07(5) 2_665 . ?
O31 Ba1 N51 112.12(5) . . ?
O11 Ba1 N51 56.59(5) . . ?
O11 Ba1 N51 108.77(5) 2_665 . ?
O21 Ba1 N51 55.94(5) . . ?
O21 Ba1 N51 101.29(5) 2_665 . ?
O31 Ba1 N51 112.12(5) 2_665 2_665 ?
O31 Ba1 N51 102.07(5) . 2_665 ?
O11 Ba1 N51 108.77(5) . 2_665 ?
O11 Ba1 N51 56.59(5) 2_665 2_665 ?
O21 Ba1 N51 101.29(5) . 2_665 ?
O21 Ba1 N51 55.94(5) 2_665 2_665 ?
N51 Ba1 N51 117.14(8) . 2_665 ?
O31 Ba1 N61 55.84(3) 2_665 . ?
O31 Ba1 N61 55.84(3) . . ?
O11 Ba1 N61 102.67(3) . . ?
O11 Ba1 N61 102.68(3) 2_665 . ?
O21 Ba1 N61 110.44(3) . . ?
O21 Ba1 N61 110.44(3) 2_665 . ?
N51 Ba1 N61 121.43(4) . . ?
N51 Ba1 N61 121.43(4) 2_665 . ?
O31 Ba1 Ni1 34.24(3) 2_665 2_665 ?
O31 Ba1 Ni1 144.82(3) . 2_665 ?
O11 Ba1 Ni1 146.15(3) . 2_665 ?
O11 Ba1 Ni1 34.23(3) 2_665 2_665 ?
O21 Ba1 Ni1 34.43(3) . 2_665 ?
O21 Ba1 Ni1 146.16(3) 2_665 2_665 ?
N51 Ba1 Ni1 90.03(4) . 2_665 ?
N51 Ba1 Ni1 90.47(4) 2_665 2_665 ?
N61 Ba1 Ni1 89.525(5) . 2_665 ?
O31 Ba1 Ni1 144.82(3) 2_665 . ?
O31 Ba1 Ni1 34.24(3) . . ?
O11 Ba1 Ni1 34.23(3) . . ?
O11 Ba1 Ni1 146.15(3) 2_665 . ?
O21 Ba1 Ni1 146.16(3) . . ?
O21 Ba1 Ni1 34.43(3) 2_665 . ?
N51 Ba1 Ni1 90.47(4) . . ?
N51 Ba1 Ni1 90.03(4) 2_665 . ?
N61 Ba1 Ni1 89.523(5) . . ?
Ni1 Ba1 Ni1 179.048(10) 2_665 . ?
O11 Ni1 O31 82.55(6) . . ?
O11 Ni1 O21 81.00(6) . 2_665 ?
O31 Ni1 O21 81.57(6) . 2_665 ?
O11 Ni1 S25 169.97(4) . 2_665 ?
O31 Ni1 S25 98.96(4) . 2_665 ?
O21 Ni1 S25 89.38(4) 2_665 2_665 ?
O11 Ni1 S15 90.07(4) . . ?
O31 Ni1 S15 172.12(4) . . ?
O21 Ni1 S15 100.04(4) 2_665 . ?
S25 Ni1 S15 88.79(2) 2_665 . ?
O11 Ni1 S35 99.68(4) . . ?
O31 Ni1 S35 87.33(4) . . ?
O21 Ni1 S35 168.71(5) 2_665 . ?
S25 Ni1 S35 90.31(2) 2_665 . ?
S15 Ni1 S35 91.23(2) . . ?
O11 Ni1 Ba1 48.88(4) . . ?
O31 Ni1 Ba1 48.17(4) . . ?
O21 Ni1 Ba1 50.17(4) 2_665 . ?
S25 Ni1 Ba1 125.654(16) 2_665 . ?
S15 Ni1 Ba1 127.544(17) . . ?
S35 Ni1 Ba1 122.344(17) . . ?
C12 O11 Ni1 129.71(13) . . ?
C12 O11 Ba1 125.74(13) . . ?
Ni1 O11 Ba1 96.89(5) . . ?
O11 C12 N13 130.5(2) . . ?
O11 C12 C52 116.27(19) . . ?
N13 C12 C52 113.0(2) . . ?
C12 N13 C14 125.6(2) . . ?
N16A C14 N13 111.2(3) . . ?
N13 C14 N16B 115.4(3) . . ?
N16A C14 S15 120.5(2) . . ?
N13 C14 S15 126.34(18) . . ?
N16B C14 S15 117.2(3) . . ?
C14 S15 Ni1 103.33(9) . . ?
C22 O21 Ni1 130.28(14) . 2_665 ?
C22 O21 Ba1 124.81(13) . . ?
Ni1 O21 Ba1 95.40(5) 2_665 . ?
O21 C22 N23 130.9(2) . . ?
O21 C22 C56 116.13(18) . . ?
N23 C22 C56 112.92(18) . . ?
C22 N23 C24 125.16(19) . . ?
N26 C24 N23 113.61(18) . . ?
N26 C24 S25 119.25(16) . . ?
N23 C24 S25 126.81(17) . . ?
C24 S25 Ni1 104.35(7) . 2_665 ?
C24 N26 C29 122.73(18) . . ?
C24 N26 C27 121.38(18) . . ?
C29 N26 C27 115.88(17) . . ?
N26 C27 C28 113.41(19) . . ?
N26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N26 C29 C30 113.12(19) . . ?
N26 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N26 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 O31 Ni1 128.85(14) . . ?
C32 O31 Ba1 129.36(14) . . ?
Ni1 O31 Ba1 97.59(6) . . ?
O31 C32 N33 129.4(2) . . ?
O31 C32 C62 116.92(19) . . ?
N33 C32 C62 113.69(19) . . ?
C32 N33 C34 123.6(2) . . ?
N36 C34 N33 113.9(2) . . ?
N36 C34 S35 122.49(18) . . ?
N33 C34 S35 123.42(17) . . ?
C34 S35 Ni1 94.79(8) . . ?
C34 N36 C39 122.4(2) . . ?
C34 N36 C37 120.9(2) . . ?
C39 N36 C37 116.34(19) . . ?
N36 C37 C38 112.4(2) . . ?
N36 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N36 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N36 C39 C40 112.1(2) . . ?
N36 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
N36 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C52 N51 C56 117.76(19) . . ?
C52 N51 Ba1 120.73(14) . . ?
C56 N51 Ba1 121.33(13) . . ?
N51 C52 C53 122.9(2) . . ?
N51 C52 C12 115.94(19) . . ?
C53 C52 C12 121.1(2) . . ?
C54 C53 C52 119.0(2) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 118.7(2) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 119.0(2) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N51 C56 C55 122.5(2) . . ?
N51 C56 C22 116.09(18) . . ?
C55 C56 C22 121.38(19) . . ?
C62 N61 C62 117.5(3) 2_665 . ?
C62 N61 Ba1 121.25(14) 2_665 . ?
C62 N61 Ba1 121.25(14) . . ?
N61 C62 C63 123.0(2) . . ?
N61 C62 C32 115.1(2) . . ?
C63 C62 C32 121.9(2) . . ?
C64 C63 C62 118.6(2) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C63 C64 C63 119.2(3) 2_665 . ?
C63 C64 H64 120.4 2_665 . ?
C63 C64 H64 120.4 . . ?
C14 N16B C1 118.6(5) . . ?
C14 N16B C19B 120.5(5) . . ?
C1 N16B C19B 116.7(5) . . ?
N16B C19B C20B 113.4(7) . . ?
N16B C19B H19A 108.9 . . ?
C20B C19B H19A 108.9 . . ?
N16B C19B H19B 108.9 . . ?
C20B C19B H19B 108.9 . . ?
H19A C19B H19B 107.7 . . ?
C19B C20B H20A 109.5 . . ?
C19B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C19B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C14 N16A C19A 122.4(4) . . ?
C14 N16A C1 119.6(3) . . ?
C19A N16A C1 117.7(3) . . ?
N16A C19A C20A 113.6(4) . . ?
N16A C19A H19C 108.8 . . ?
C20A C19A H19C 108.8 . . ?
N16A C19A H19D 108.8 . . ?
C20A C19A H19D 108.8 . . ?
H19C C19A H19D 107.7 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N16B C1 C2 128.6(4) . . ?
C2 C1 N16A 104.0(3) . . ?
C2 C1 H1A 111.0 . . ?
N16A C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
N16A C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O11 C12 N13 -15.7(4) . . . . ?
Ba1 O11 C12 N13 -157.9(2) . . . . ?
Ni1 O11 C12 C52 169.56(15) . . . . ?
Ba1 O11 C12 C52 27.4(3) . . . . ?
O11 C12 N13 C14 9.0(5) . . . . ?
C52 C12 N13 C14 -176.1(3) . . . . ?
C12 N13 C14 N16A -166.2(4) . . . . ?
C12 N13 C14 N16B -138.0(5) . . . . ?
C12 N13 C14 S15 29.6(4) . . . . ?
N16A C14 S15 Ni1 152.4(3) . . . . ?
N13 C14 S15 Ni1 -44.7(3) . . . . ?
N16B C14 S15 Ni1 122.7(4) . . . . ?
Ni1 O21 C22 N23 -17.1(4) 2_665 . . . ?
Ba1 O21 C22 N23 -154.80(19) . . . . ?
Ni1 O21 C22 C56 166.45(14) 2_665 . . . ?
Ba1 O21 C22 C56 28.8(2) . . . . ?
O21 C22 N23 C24 13.0(4) . . . . ?
C56 C22 N23 C24 -170.5(2) . . . . ?
C22 N23 C24 N26 -162.3(2) . . . . ?
C22 N23 C24 S25 24.4(3) . . . . ?
N26 C24 S25 Ni1 145.31(15) . . . 2_665 ?
N23 C24 S25 Ni1 -41.7(2) . . . 2_665 ?
N23 C24 N26 C29 175.88(19) . . . . ?
S25 C24 N26 C29 -10.3(3) . . . . ?
N23 C24 N26 C27 -5.5(3) . . . . ?
S25 C24 N26 C27 168.33(16) . . . . ?
C24 N26 C27 C28 88.8(3) . . . . ?
C29 N26 C27 C28 -92.5(2) . . . . ?
C24 N26 C29 C30 93.1(2) . . . . ?
C27 N26 C29 C30 -85.5(2) . . . . ?
Ni1 O31 C32 N33 -14.0(3) . . . . ?
Ba1 O31 C32 N33 -165.70(18) . . . . ?
Ni1 O31 C32 C62 167.76(14) . . . . ?
Ba1 O31 C32 C62 16.1(3) . . . . ?
O31 C32 N33 C34 13.9(4) . . . . ?
C62 C32 N33 C34 -167.8(2) . . . . ?
C32 N33 C34 N36 -145.6(2) . . . . ?
C32 N33 C34 S35 38.9(3) . . . . ?
N36 C34 S35 Ni1 120.56(18) . . . . ?
N33 C34 S35 Ni1 -64.26(19) . . . . ?
N33 C34 N36 C39 179.3(2) . . . . ?
S35 C34 N36 C39 -5.1(3) . . . . ?
N33 C34 N36 C37 6.5(3) . . . . ?
S35 C34 N36 C37 -177.91(18) . . . . ?
C34 N36 C37 C38 79.6(3) . . . . ?
C39 N36 C37 C38 -93.6(3) . . . . ?
C34 N36 C39 C40 107.4(3) . . . . ?
C37 N36 C39 C40 -79.4(3) . . . . ?
C56 N51 C52 C53 -1.3(4) . . . . ?
Ba1 N51 C52 C53 -176.5(2) . . . . ?
C56 N51 C52 C12 175.7(2) . . . . ?
Ba1 N51 C52 C12 0.4(3) . . . . ?
O11 C12 C52 N51 -16.9(3) . . . . ?
N13 C12 C52 N51 167.4(2) . . . . ?
O11 C12 C52 C53 160.1(2) . . . . ?
N13 C12 C52 C53 -15.5(4) . . . . ?
N51 C52 C53 C54 1.9(4) . . . . ?
C12 C52 C53 C54 -174.9(3) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C54 C55 C56 -1.8(4) . . . . ?
C52 N51 C56 C55 -1.0(4) . . . . ?
Ba1 N51 C56 C55 174.25(18) . . . . ?
C52 N51 C56 C22 180.0(2) . . . . ?
Ba1 N51 C56 C22 -4.8(3) . . . . ?
C54 C55 C56 N51 2.5(4) . . . . ?
C54 C55 C56 C22 -178.5(2) . . . . ?
O21 C22 C56 N51 -14.5(3) . . . . ?
N23 C22 C56 N51 168.4(2) . . . . ?
O21 C22 C56 C55 166.4(2) . . . . ?
N23 C22 C56 C55 -10.7(3) . . . . ?
C62 N61 C62 C63 1.59(16) 2_665 . . . ?
Ba1 N61 C62 C63 -178.41(16) . . . . ?
C62 N61 C62 C32 -176.7(2) 2_665 . . . ?
Ba1 N61 C62 C32 3.3(2) . . . . ?
O31 C32 C62 N61 -11.6(3) . . . . ?
N33 C32 C62 N61 169.96(18) . . . . ?
O31 C32 C62 C63 170.2(2) . . . . ?
N33 C32 C62 C63 -8.3(3) . . . . ?
N61 C62 C63 C64 -3.1(3) . . . . ?
C32 C62 C63 C64 175.02(18) . . . . ?
C62 C63 C64 C63 1.47(15) . . . 2_665 ?
N13 C14 N16B C1 -157.6(5) . . . . ?
S15 C14 N16B C1 33.6(8) . . . . ?
N13 C14 N16B C19B -1.2(8) . . . . ?
S15 C14 N16B C19B -170.0(5) . . . . ?
C14 N16B C19B C20B -71.8(8) . . . . ?
C1 N16B C19B C20B 85.0(8) . . . . ?
N13 C14 N16A C19A -4.9(6) . . . . ?
S15 C14 N16A C19A 160.3(3) . . . . ?
N13 C14 N16A C1 169.2(4) . . . . ?
S15 C14 N16A C1 -25.5(6) . . . . ?
C14 N16A C19A C20A 77.4(6) . . . . ?
C1 N16A C19A C20A -96.9(5) . . . . ?
C14 N16B C1 C2 62.3(7) . . . . ?
C19B N16B C1 C2 -94.9(7) . . . . ?
C14 N16A C1 C2 107.7(4) . . . . ?
C19A N16A C1 C2 -77.9(4) . . . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_CuDy_polymer
_database_code_depnum_ccdc_archive 'CCDC 1469387'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_chloride_CuDy_polymer       
;
PROBLEM: The half-occupied chloride ion is suspected to be a molecule of solvent water.
	Such a interpretation is supported by the fact that it well refines as such and 
	the position is in an H-bond sensible area.
RESPONSE: The presence of a chloride anion is not only required for charge compensation,
	but has also been proven chemically by the precipitation of AgCl after addition 
	of silver nitrate to a solution of the compound.
;
# end Validation Reply Form






_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C46 H66 Cu2 Dy N10 O12 S4),(Cl),2(C H4 O)'
_chemical_formula_sum            'C48 H74 Cl Cu2 Dy N10 O14 S4'
_chemical_formula_weight         1468.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.4359(6)
_cell_length_b                   16.1026(10)
_cell_length_c                   18.6442(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3433.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17942
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             1498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.912
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  .2451
_exptl_absorpt_correction_T_max  .4291
_exptl_absorpt_process_details   X-SHAPE
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS T2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17942
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.530
_diffrn_reflns_theta_max         29.185
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4638
_reflns_number_gt                4093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0049(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4638
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_restrained_S_all      0.880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy Dy 0.0000 0.0000 0.0000 0.02354(16) Uani 1 4 d S T P . .
Cu Cu 0.0000 0.0000 0.19448(5) 0.0398(2) Uani 1 2 d S T P . .
N1 N 0.0000 0.1586(3) 0.0000 0.0272(10) Uani 1 2 d S T P . .
C2 C 0.0372(5) 0.2014(3) 0.0572(3) 0.0281(11) Uani 1 1 d . . . . .
C3 C 0.0404(6) 0.2877(4) 0.0590(4) 0.0363(13) Uani 1 1 d . . . . .
H3 H 0.0691 0.3157 0.0989 0.044 Uiso 1 1 calc R U . . .
C4 C 0.0000 0.3310(4) 0.0000 0.0424(17) Uani 1 2 d S T P . .
H4 H 0.0000 0.3888 0.0000 0.051 Uiso 1 2 calc R U P . .
S11 S 0.05557(17) 0.08752(11) 0.28187(9) 0.0408(4) Uani 1 1 d . . . . .
C12 C 0.1468(6) 0.1547(4) 0.2370(4) 0.0353(13) Uani 1 1 d . . . . .
N13 N 0.1230(5) 0.1878(3) 0.1717(3) 0.0361(11) Uani 1 1 d . . . . .
C14 C 0.0728(5) 0.1486(3) 0.1195(3) 0.0278(11) Uani 1 1 d . . . . .
O15 O 0.0508(4) 0.0708(2) 0.1128(2) 0.0287(8) Uani 1 1 d . . . . .
N16 N 0.2425(5) 0.1846(4) 0.2692(3) 0.0409(13) Uani 1 1 d . . . . .
C17 C 0.2764(7) 0.1601(5) 0.3419(5) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.3611 0.1590 0.3452 0.065 Uiso 1 1 calc R U . . .
H17B H 0.2479 0.1044 0.3514 0.065 Uiso 1 1 calc R U . . .
C18 C 0.2284(9) 0.2189(7) 0.3983(5) 0.064(2) Uani 1 1 d . . . . .
H18A H 0.2619 0.2058 0.4441 0.095 Uiso 1 1 calc R U . . .
H18B H 0.1449 0.2132 0.4008 0.095 Uiso 1 1 calc R U . . .
H18C H 0.2478 0.2750 0.3857 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3201(7) 0.2426(5) 0.2329(5) 0.0531(19) Uani 1 1 d . . . . .
H19A H 0.3585 0.2773 0.2683 0.064 Uiso 1 1 calc R U . . .
H19B H 0.2744 0.2784 0.2018 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4102(10) 0.1987(8) 0.1894(8) 0.096(5) Uani 1 1 d . . . . .
H20A H 0.4604 0.2388 0.1669 0.144 Uiso 1 1 calc R U . . .
H20B H 0.3725 0.1657 0.1533 0.144 Uiso 1 1 calc R U . . .
H20C H 0.4559 0.1634 0.2201 0.144 Uiso 1 1 calc R U . . .
O31 O 0.1929(4) 0.0594(3) -0.0287(3) 0.0348(9) Uani 1 1 d . . . . .
C32 C 0.2480(5) 0.0000 0.0000 0.0326(14) Uani 1 2 d S T P . .
C33 C 0.3781(5) 0.0000 0.0000 0.0308(13) Uani 1 2 d S T P . .
C34 C 0.4391(4) 0.0744(3) -0.0019(6) 0.0373(11) Uani 1 1 d . . . . .
H34 H 0.3988 0.1243 -0.0056 0.045 Uiso 1 1 calc R U . . .
O41 O 0.1952(8) -0.0736(6) 0.1740(5) 0.091(2) Uani 1 1 d . . . . .
H41 H 0.1516 -0.0952 0.2033 0.136 Uiso 1 1 d R U . . .
C42 C 0.3076(13) -0.0477(10) 0.2022(8) 0.103(5) Uani 1 1 d . . . . .
H42A H 0.3257 -0.0797 0.2442 0.154 Uiso 1 1 calc R U . . .
H42B H 0.3045 0.0102 0.2145 0.154 Uiso 1 1 calc R U . . .
H42C H 0.3669 -0.0564 0.1666 0.154 Uiso 1 1 calc R U . . .
O61 O 0.2123(13) 0.4659(10) 0.0605(13) 0.091(6) Uani 0.5 1 d . . P . .
H61 H 0.2303 0.5127 0.0470 0.137 Uiso 0.5 1 calc R U P . .
C61 C 0.3079(19) 0.4261(11) 0.0836(8) 0.055(4) Uani 0.5 1 d . . P . .
H61A H 0.3663 0.4659 0.0973 0.083 Uiso 0.5 1 calc R U P . .
H61B H 0.3379 0.3915 0.0459 0.083 Uiso 0.5 1 calc R U P . .
H61C H 0.2881 0.3922 0.1242 0.083 Uiso 0.5 1 calc R U P . .
Cl Cl 0.0000 0.5000 0.1396(4) 0.0711(15) Uani 0.5 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O15 2.462(4) 3 ?
Dy O15 2.462(4) 4 ?
Dy O15 2.462(4) 2 ?
Dy O15 2.462(4) . ?
Dy O31 2.463(4) . ?
Dy O31 2.463(4) 2 ?
Dy O31 2.463(4) 3 ?
Dy O31 2.463(4) 4 ?
Dy N1 2.554(5) . ?
Dy N1 2.554(5) 2 ?
Dy C32 2.836(6) 2 ?
Dy C32 2.836(6) . ?
Cu O15 1.988(4) . ?
Cu O15 1.988(4) 2 ?
Cu S11 2.2459(18) . ?
Cu S11 2.2460(18) 2 ?
N1 C2 1.339(6) . ?
N1 C2 1.339(6) 4 ?
C2 C3 1.391(8) . ?
C2 C14 1.497(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9300 . ?
C4 C3 1.381(8) 4 ?
C4 H4 0.9300 . ?
S11 C12 1.721(7) . ?
C12 N16 1.337(8) . ?
C12 N13 1.356(9) . ?
N13 C14 1.294(8) . ?
C14 O15 1.284(7) . ?
N16 C19 1.456(10) . ?
N16 C17 1.465(10) . ?
C17 C18 1.519(13) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.489(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O31 C32 1.263(5) . ?
C32 O31 1.263(5) 3 ?
C32 C33 1.489(8) . ?
C33 C34 1.387(6) . ?
C33 C34 1.387(6) 3 ?
C34 C34 1.394(9) 4_655 ?
C34 H34 0.9300 . ?
O41 C42 1.450(16) . ?
O41 H41 0.8170 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O61 C61 1.34(3) . ?
O61 H61 0.8200 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Dy O15 62.60(18) 3 4 ?
O15 Dy O15 124.85(18) 3 2 ?
O15 Dy O15 152.7(2) 4 2 ?
O15 Dy O15 152.7(2) 3 . ?
O15 Dy O15 124.85(18) 4 . ?
O15 Dy O15 62.60(18) 2 . ?
O15 Dy O31 77.45(15) 3 . ?
O15 Dy O31 81.15(15) 4 . ?
O15 Dy O31 125.21(15) 2 . ?
O15 Dy O31 78.15(15) . . ?
O15 Dy O31 81.15(15) 3 2 ?
O15 Dy O31 77.45(15) 4 2 ?
O15 Dy O31 78.15(15) 2 2 ?
O15 Dy O31 125.21(15) . 2 ?
O31 Dy O31 154.9(2) . 2 ?
O15 Dy O31 78.15(15) 3 3 ?
O15 Dy O31 125.21(15) 4 3 ?
O15 Dy O31 81.15(15) 2 3 ?
O15 Dy O31 77.45(15) . 3 ?
O31 Dy O31 52.8(2) . 3 ?
O31 Dy O31 134.3(2) 2 3 ?
O15 Dy O31 125.21(15) 3 4 ?
O15 Dy O31 78.15(15) 4 4 ?
O15 Dy O31 77.45(15) 2 4 ?
O15 Dy O31 81.15(15) . 4 ?
O31 Dy O31 134.3(2) . 4 ?
O31 Dy O31 52.8(2) 2 4 ?
O31 Dy O31 154.9(2) 3 4 ?
O15 Dy N1 117.57(9) 3 . ?
O15 Dy N1 62.43(9) 4 . ?
O15 Dy N1 117.57(9) 2 . ?
O15 Dy N1 62.43(9) . . ?
O31 Dy N1 67.17(10) . . ?
O31 Dy N1 112.83(10) 2 . ?
O31 Dy N1 112.83(10) 3 . ?
O31 Dy N1 67.17(10) 4 . ?
O15 Dy N1 62.43(9) 3 2 ?
O15 Dy N1 117.57(9) 4 2 ?
O15 Dy N1 62.43(9) 2 2 ?
O15 Dy N1 117.57(9) . 2 ?
O31 Dy N1 112.83(10) . 2 ?
O31 Dy N1 67.17(10) 2 2 ?
O31 Dy N1 67.17(10) 3 2 ?
O31 Dy N1 112.83(10) 4 2 ?
N1 Dy N1 180.0 . 2 ?
O15 Dy C32 103.65(10) 3 2 ?
O15 Dy C32 76.35(10) 4 2 ?
O15 Dy C32 76.35(10) 2 2 ?
O15 Dy C32 103.65(10) . 2 ?
O31 Dy C32 153.60(10) . 2 ?
O31 Dy C32 26.40(10) 2 2 ?
O31 Dy C32 153.60(10) 3 2 ?
O31 Dy C32 26.40(10) 4 2 ?
N1 Dy C32 90.0 . 2 ?
N1 Dy C32 90.0 2 2 ?
O15 Dy C32 76.35(10) 3 . ?
O15 Dy C32 103.65(10) 4 . ?
O15 Dy C32 103.65(10) 2 . ?
O15 Dy C32 76.35(10) . . ?
O31 Dy C32 26.40(10) . . ?
O31 Dy C32 153.60(10) 2 . ?
O31 Dy C32 26.40(10) 3 . ?
O31 Dy C32 153.60(10) 4 . ?
N1 Dy C32 90.0 . . ?
N1 Dy C32 90.0 2 . ?
C32 Dy C32 180.0 2 . ?
O15 Cu O15 80.1(2) . 2 ?
O15 Cu S11 96.49(13) . . ?
O15 Cu S11 176.09(12) 2 . ?
O15 Cu S11 176.09(12) . 2 ?
O15 Cu S11 96.49(13) 2 2 ?
S11 Cu S11 87.00(9) . 2 ?
C2 N1 C2 118.0(6) . 4 ?
C2 N1 Dy 121.0(3) . . ?
C2 N1 Dy 121.0(3) 4 . ?
N1 C2 C3 122.9(6) . . ?
N1 C2 C14 114.4(5) . . ?
C3 C2 C14 122.8(5) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C3 119.4(7) . 4 ?
C3 C4 H4 120.3 . . ?
C3 C4 H4 120.3 4 . ?
C12 S11 Cu 102.3(2) . . ?
N16 C12 N13 115.2(6) . . ?
N16 C12 S11 120.2(5) . . ?
N13 C12 S11 124.2(5) . . ?
C14 N13 C12 124.9(5) . . ?
O15 C14 N13 129.5(6) . . ?
O15 C14 C2 115.2(5) . . ?
N13 C14 C2 115.3(5) . . ?
C14 O15 Cu 122.8(4) . . ?
C14 O15 Dy 125.5(4) . . ?
Cu O15 Dy 108.65(17) . . ?
C12 N16 C19 121.4(6) . . ?
C12 N16 C17 122.4(6) . . ?
C19 N16 C17 116.2(6) . . ?
N16 C17 C18 112.1(7) . . ?
N16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N16 C19 C20 111.8(8) . . ?
N16 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N16 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 O31 Dy 93.5(3) . . ?
O31 C32 O31 120.2(6) 3 . ?
O31 C32 C33 119.9(3) 3 . ?
O31 C32 C33 119.9(3) . . ?
O31 C32 Dy 60.1(3) 3 . ?
O31 C32 Dy 60.1(3) . . ?
C33 C32 Dy 180.0 . . ?
C34 C33 C34 119.6(6) . 3 ?
C34 C33 C32 120.2(3) . . ?
C34 C33 C32 120.2(3) 3 . ?
C33 C34 C34 120.1(3) . 4_655 ?
C33 C34 H34 120.0 . . ?
C34 C34 H34 120.0 4_655 . ?
C42 O41 H41 114.9 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C61 O61 H61 109.5 . . ?
O61 C61 H61A 109.5 . . ?
O61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 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
C2 N1 C2 C3 -1.1(4) 4 . . . ?
Dy N1 C2 C3 178.9(4) . . . . ?
C2 N1 C2 C14 177.8(6) 4 . . . ?
Dy N1 C2 C14 -2.2(6) . . . . ?
N1 C2 C3 C4 2.1(9) . . . . ?
C14 C2 C3 C4 -176.7(5) . . . . ?
C2 C3 C4 C3 -1.0(4) . . . 4 ?
Cu S11 C12 N16 -143.1(5) . . . . ?
Cu S11 C12 N13 44.0(6) . . . . ?
N16 C12 N13 C14 148.4(6) . . . . ?
S11 C12 N13 C14 -38.4(9) . . . . ?
C12 N13 C14 O15 -11.3(11) . . . . ?
C12 N13 C14 C2 170.0(6) . . . . ?
N1 C2 C14 O15 -7.4(7) . . . . ?
C3 C2 C14 O15 171.4(6) . . . . ?
N1 C2 C14 N13 171.4(5) . . . . ?
C3 C2 C14 N13 -9.7(9) . . . . ?
N13 C14 O15 Cu 38.0(8) . . . . ?
C2 C14 O15 Cu -143.3(4) . . . . ?
N13 C14 O15 Dy -163.8(5) . . . . ?
C2 C14 O15 Dy 14.8(7) . . . . ?
N13 C12 N16 C19 -5.5(10) . . . . ?
S11 C12 N16 C19 -179.0(6) . . . . ?
N13 C12 N16 C17 175.6(6) . . . . ?
S11 C12 N16 C17 2.1(9) . . . . ?
C12 N16 C17 C18 -92.7(9) . . . . ?
C19 N16 C17 C18 88.4(9) . . . . ?
C12 N16 C19 C20 -87.0(11) . . . . ?
C17 N16 C19 C20 92.0(10) . . . . ?
Dy O31 C32 O31 -0.004(0) . . . 3 ?
Dy O31 C32 C33 180.0 . . . . ?
O31 C32 C33 C34 -152.4(6) 3 . . . ?
O31 C32 C33 C34 27.6(6) . . . . ?
O31 C32 C33 C34 27.6(6) 3 . . 3 ?
O31 C32 C33 C34 -152.4(6) . . . 3 ?
C34 C33 C34 C34 -3.3(11) 3 . . 4_655 ?
C32 C33 C34 C34 176.7(11) . . . 4_655 ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.123

####################################################################### 
# 
# 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_BaMn_polymer
_database_code_depnum_ccdc_archive 'CCDC 1469388'
_audit_update_record             
;
2016-05-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_BaMn_polymer        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.930 Note  
RESPONSE: The limited quality of the crystals gives rise to the weak
diffraction, leading to the relatively low data completene
;
_vrf_PLAT026_BaMn_polymer        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         37 %     
RESPONSE: It may arise from the weak diffraction of the crystal
;
_vrf_PLAT342_BaMn_polymer        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02192 Ang.  
RESPONSE: It arises from the limited quality of the crystals. 
;
_vrf_PLAT911_BaMn_polymer        
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.588       1929 Report
RESPONSE: It arises also from the limited quality of the crystals. 
;
_vrf_PLAT420_BaMn_polymer        
;
PROBLEM: D-H Without Acceptor       O91    --  H91    ...     Please Check 
RESPONSE: This is checked. There is no hydrogen bond in the presence model.
Actually, hydrogen bonds can be established between O91, O91A and the lattice 
methanol which are squeezed.  
;

# end Validation Reply Form




_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_sum            'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_weight         3384.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.3820(10)
_cell_length_b                   22.190(2)
_cell_length_c                   22.462(2)
_cell_angle_alpha                108.260(10)
_cell_angle_beta                 97.940(10)
_cell_angle_gamma                93.570(10)
_cell_volume                     8097.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15266
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             3430
__exptl_transmission_factor_min  ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.118
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   'STOE XSHAPE'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, long fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            41775
_diffrn_reflns_av_unetI/netI     0.3029
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.930
_reflns_number_total             25687
_reflns_number_gt                9549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.000 0.500 1185 449 ' '
2 0.048 0.288 0.516 74 28 ' '
3 -0.049 0.712 0.484 74 31 ' '
4 0.327 0.759 0.352 9 4 ' '
5 0.672 0.241 0.648 9 4 ' '
_platon_squeeze_details          
;
The unit cell contains about 10 methylene chloride molecules 
and 4 methanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON
;
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-Area'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25687
_refine_ls_number_parameters     1716
_refine_ls_number_restraints     2102
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_restrained_S_all      0.803
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.92111(4) 0.23243(4) 0.82886(4) 0.0287(2) Uani 1 1 d . U . . .
Ba1A Ba 0.91011(5) -0.32860(4) 0.67717(4) 0.0315(2) Uani 1 1 d . U . . .
Mn1A Mn 0.77316(11) 0.52570(9) 0.65026(10) 0.0345(5) Uani 1 1 d . U . . .
Mn1 Mn 0.70543(11) 0.18965(9) 0.80795(10) 0.0344(5) Uani 1 1 d . U . . .
S1 S 1.2338(2) 0.19424(17) 0.84460(18) 0.0435(9) Uani 1 1 d . U . . .
S1A S 0.6254(2) 0.50655(19) 0.6081(2) 0.0591(11) Uani 1 1 d . U . . .
Mn2A Mn 1.03702(12) -0.17819(9) 0.69630(10) 0.0376(5) Uani 1 1 d . U . . .
Mn2 Mn 1.13516(10) 0.27601(9) 0.85395(9) 0.0313(5) Uani 1 1 d . U . . .
C2 C 1.2220(7) 0.1755(6) 0.9118(7) 0.040(3) Uani 1 1 d . U . . .
C2A C 0.6310(8) 0.5140(7) 0.5364(8) 0.053(3) Uani 1 1 d . U . . .
N3 N 1.1532(6) 0.1493(5) 0.9221(6) 0.041(3) Uani 1 1 d . U . . .
N3A N 0.6582(7) 0.5698(5) 0.5271(6) 0.049(3) Uani 1 1 d . U . . .
C4 C 1.0824(7) 0.1631(6) 0.9039(6) 0.032(3) Uani 1 1 d . U . . .
C4A C 0.7179(8) 0.6072(6) 0.5645(7) 0.043(3) Uani 1 1 d . U . . .
O5 O 1.0674(4) 0.2102(4) 0.8847(4) 0.0321(18) Uani 1 1 d . U . . .
O5A O 0.7705(5) -0.4036(4) 0.6035(4) 0.043(2) Uani 1 1 d . U . . .
N6A N 0.5954(8) 0.4673(6) 0.4813(8) 0.072(3) Uani 1 1 d . U . . .
N6 N 1.2833(6) 0.1794(5) 0.9558(6) 0.0450(18) Uani 1 1 d . U . . .
C7A C 0.5589(12) 0.4071(8) 0.4792(12) 0.099(5) Uani 1 1 d . U . . .
H7AA H 0.5667 0.4044 0.5219 0.118 Uiso 1 1 calc R U . . .
H7AB H 0.5031 0.4052 0.4656 0.118 Uiso 1 1 calc R U . . .
C7 C 1.3642(8) 0.2031(8) 0.9535(9) 0.064(4) Uani 1 1 d . U . . .
H7A H 1.3990 0.1707 0.9541 0.076 Uiso 1 1 calc R U . . .
H7B H 1.3658 0.2140 0.9151 0.076 Uiso 1 1 calc R U . . .
C8 C 1.3875(11) 0.2588(10) 1.0087(10) 0.084(5) Uani 1 1 d . U . . .
H8A H 1.4405 0.2752 1.0086 0.100 Uiso 1 1 calc R U . . .
H8B H 1.3540 0.2913 1.0054 0.100 Uiso 1 1 calc R U . . .
C8A C 0.5870(16) 0.3534(11) 0.4381(14) 0.127(7) Uani 1 1 d . U . . .
H8AA H 0.5561 0.3146 0.4359 0.152 Uiso 1 1 calc R U . . .
H8AB H 0.6409 0.3510 0.4548 0.152 Uiso 1 1 calc R U . . .
C9 C 1.2761(9) 0.1658(9) 1.0139(8) 0.069(4) Uani 1 1 d . U . . .
H9A H 1.3075 0.1322 1.0176 0.082 Uiso 1 1 calc R U . . .
H9B H 1.2220 0.1520 1.0139 0.082 Uiso 1 1 calc R U . . .
C9A C 0.5973(11) 0.4752(9) 0.4184(10) 0.082(5) Uani 1 1 d . U . . .
H9AA H 0.5460 0.4821 0.4003 0.099 Uiso 1 1 calc R U . . .
H9AB H 0.6341 0.5116 0.4226 0.099 Uiso 1 1 calc R U . . .
O10 O 1.3845(7) 0.2485(7) 1.0674(7) 0.097(4) Uani 1 1 d . U . . .
O10A O 0.5822(11) 0.3587(7) 0.3747(9) 0.133(5) Uani 1 1 d . U . . .
C10 C 1.3044(10) 0.2271(9) 1.0693(10) 0.080(5) Uani 1 1 d . U . . .
H10A H 1.2711 0.2599 1.0665 0.096 Uiso 1 1 calc R U . . .
H10B H 1.3018 0.2193 1.1091 0.096 Uiso 1 1 calc R U . . .
C10A C 0.6218(15) 0.4163(10) 0.3772(13) 0.120(6) Uani 1 1 d . U . . .
H10C H 0.6162 0.4184 0.3344 0.144 Uiso 1 1 calc R U . . .
H10D H 0.6769 0.4156 0.3913 0.144 Uiso 1 1 calc R U . . .
S11A S 1.0323(2) -0.11452(16) 0.61708(19) 0.0478(9) Uani 1 1 d . U . . .
S11 S 0.6455(2) 0.18085(19) 0.9053(2) 0.0526(10) Uani 1 1 d . U . . .
C12A C 0.9422(8) -0.0882(6) 0.6337(7) 0.042(3) Uani 1 1 d . U . . .
C12 C 0.6744(8) 0.1060(7) 0.8984(7) 0.044(3) Uani 1 1 d . U . . .
N13A N 0.8771(7) -0.1297(5) 0.6150(6) 0.045(3) Uani 1 1 d . U . . .
N13 N 0.7474(6) 0.0906(6) 0.9028(6) 0.045(3) Uani 1 1 d . U . . .
C14 C 0.8053(7) 0.1205(6) 0.8882(6) 0.032(3) Uani 1 1 d . U . . .
C14A C 0.8685(7) -0.1850(6) 0.6237(6) 0.033(3) Uani 1 1 d . U . . .
O15 O 0.8025(5) 0.1604(4) 0.8576(4) 0.0369(19) Uani 1 1 d . U . . .
O15A O 0.9132(5) -0.2062(4) 0.6603(4) 0.038(2) Uani 1 1 d . U . . .
N16A N 0.9356(6) -0.0276(5) 0.6613(6) 0.042(2) Uani 1 1 d . U . . .
N16 N 0.6174(7) 0.0571(6) 0.8917(7) 0.063(4) Uani 1 1 d . U . . .
C17A C 0.9992(8) 0.0248(6) 0.6751(7) 0.044(3) Uani 1 1 d . U . . .
H17A H 0.9886 0.0485 0.6458 0.053 Uiso 1 1 calc R U . . .
H17B H 1.0482 0.0070 0.6690 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5361(9) 0.0611(10) 0.8871(11) 0.088(6) Uani 1 1 d . U . . .
H17C H 0.5104 0.0403 0.8435 0.106 Uiso 1 1 calc R U . . .
H17D H 0.5262 0.1055 0.8999 0.106 Uiso 1 1 calc R U . . .
C18 C 0.5050(12) 0.0289(11) 0.9296(14) 0.114(6) Uani 1 1 d . U . . .
H18A H 0.5309 0.0499 0.9731 0.137 Uiso 1 1 calc R U . . .
H18B H 0.4495 0.0327 0.9282 0.137 Uiso 1 1 calc R U . . .
C18A C 1.0061(9) 0.0695(7) 0.7431(8) 0.057(3) Uani 1 1 d . U . . .
H18C H 1.0253 0.0476 0.7723 0.068 Uiso 1 1 calc R U . . .
H18D H 1.0435 0.1062 0.7496 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6358(10) -0.0079(8) 0.8764(11) 0.084(5) Uani 1 1 d . U . . .
H19A H 0.6186 -0.0295 0.8313 0.101 Uiso 1 1 calc R U . . .
H19B H 0.6921 -0.0076 0.8850 0.101 Uiso 1 1 calc R U . . .
C19A C 0.8613(8) -0.0047(6) 0.6772(7) 0.045(3) Uani 1 1 d . U . . .
H19C H 0.8412 0.0180 0.6489 0.054 Uiso 1 1 calc R U . . .
H19D H 0.8232 -0.0407 0.6717 0.054 Uiso 1 1 calc R U . . .
O20 O 0.5170(8) -0.0369(7) 0.9107(9) 0.112(5) Uani 1 1 d . U . . .
O20A O 0.9330(6) 0.0903(4) 0.7559(5) 0.048(2) Uani 1 1 d . U . . .
C20 C 0.6008(12) -0.0431(11) 0.9110(14) 0.117(7) Uani 1 1 d . U . . .
H20A H 0.6278 -0.0284 0.9546 0.140 Uiso 1 1 calc R U . . .
H20B H 0.6075 -0.0879 0.8927 0.140 Uiso 1 1 calc R U . . .
C20A C 0.8732(9) 0.0376(7) 0.7427(8) 0.055(3) Uani 1 1 d . U . . .
H20C H 0.8244 0.0543 0.7520 0.066 Uiso 1 1 calc R U . . .
H20D H 0.8876 0.0131 0.7707 0.066 Uiso 1 1 calc R U . . .
S21 S 1.20206(19) 0.35758(16) 0.95912(18) 0.0407(9) Uani 1 1 d . U . . .
S21A S 0.7809(2) 0.40883(15) 0.57774(17) 0.0379(8) Uani 1 1 d . U . . .
C22A C 0.8735(7) 0.4053(5) 0.6124(6) 0.032(3) Uani 1 1 d . U . . .
C22 C 1.1719(6) 0.4226(5) 0.9408(6) 0.026(2) Uani 1 1 d . U . . .
N23 N 1.0999(6) 0.4364(5) 0.9284(6) 0.040(3) Uani 1 1 d . U . . .
N23A N 0.9387(6) 0.4418(5) 0.6066(5) 0.036(2) Uani 1 1 d . U . . .
C24 C 1.0404(7) 0.3921(6) 0.9033(7) 0.037(3) Uani 1 1 d . U . . .
C24A C 0.9411(7) 0.5022(6) 0.6152(6) 0.033(2) Uani 1 1 d . U . . .
O25A O 0.8938(5) 0.5402(4) 0.6393(4) 0.040(2) Uani 1 1 d . U . . .
O25 O 1.0398(5) 0.3320(4) 0.8759(4) 0.0348(19) Uani 1 1 d . U . . .
N26A N 0.8899(6) 0.3655(5) 0.6455(5) 0.038(2) Uani 1 1 d . U . . .
N26 N 1.2278(6) 0.4717(5) 0.9439(6) 0.0450(18) Uani 1 1 d . U . . .
C27A C 0.8313(9) 0.3208(7) 0.6535(7) 0.047(3) Uani 1 1 d . U . . .
H27A H 0.8398 0.2775 0.6305 0.057 Uiso 1 1 calc R U . . .
H27B H 0.7797 0.3283 0.6366 0.057 Uiso 1 1 calc R U . . .
C27 C 1.3112(7) 0.4666(6) 0.9534(8) 0.046(3) Uani 1 1 d . U . . .
H27C H 1.3203 0.4243 0.9546 0.055 Uiso 1 1 calc R U . . .
H27D H 1.3362 0.4976 0.9936 0.055 Uiso 1 1 calc R U . . .
C28A C 0.8362(8) 0.3290(7) 0.7235(7) 0.048(3) Uani 1 1 d . U . . .
H28A H 0.8231 0.3712 0.7458 0.057 Uiso 1 1 calc R U . . .
H28B H 0.7987 0.2976 0.7288 0.057 Uiso 1 1 calc R U . . .
C28 C 1.3457(8) 0.4790(7) 0.8995(8) 0.056(4) Uani 1 1 d . U . . .
H28C H 1.4020 0.4790 0.9072 0.067 Uiso 1 1 calc R U . . .
H28D H 1.3248 0.4454 0.8599 0.067 Uiso 1 1 calc R U . . .
C29 C 1.2078(8) 0.5302(6) 0.9339(8) 0.048(3) Uani 1 1 d . U . . .
H29A H 1.2237 0.5656 0.9731 0.057 Uiso 1 1 calc R U . . .
H29B H 1.1516 0.5277 0.9219 0.057 Uiso 1 1 calc R U . . .
C29A C 0.9704(8) 0.3630(7) 0.6769(7) 0.046(3) Uani 1 1 d . U . . .
H29C H 0.9892 0.3229 0.6557 0.056 Uiso 1 1 calc R U . . .
H29D H 1.0058 0.3976 0.6747 0.056 Uiso 1 1 calc R U . . .
O30 O 1.3271(6) 0.5398(5) 0.8947(6) 0.065(3) Uani 1 1 d . U . . .
O30A O 0.9135(5) 0.3215(4) 0.7503(4) 0.042(2) Uani 1 1 d . U . . .
C30A C 0.9675(9) 0.3692(7) 0.7442(7) 0.053(3) Uani 1 1 d . U . . .
H30A H 1.0192 0.3662 0.7649 0.064 Uiso 1 1 calc R U . . .
H30B H 0.9528 0.4110 0.7656 0.064 Uiso 1 1 calc R U . . .
C30 C 1.2464(10) 0.5414(9) 0.8840(10) 0.076(5) Uani 1 1 d . U . . .
H30C H 1.2242 0.5093 0.8438 0.092 Uiso 1 1 calc R U . . .
H30D H 1.2359 0.5828 0.8808 0.092 Uiso 1 1 calc R U . . .
S31 S 0.6084(2) 0.26026(17) 0.77313(18) 0.0451(9) Uani 1 1 d . U . . .
S31A S 1.1860(2) -0.17635(18) 0.7131(2) 0.0523(10) Uani 1 1 d . U . . .
C32 C 0.6241(7) 0.3120(6) 0.8502(7) 0.034(2) Uani 1 1 d . U . . .
C32A C 1.1894(8) -0.2211(7) 0.6340(8) 0.050(3) Uani 1 1 d . U . . .
N33A N 1.1616(7) -0.2838(5) 0.6086(6) 0.044(3) Uani 1 1 d . U . . .
N33 N 0.6919(6) 0.3530(5) 0.8759(6) 0.041(3) Uani 1 1 d . U . . .
C34A C 1.0942(8) 0.6921(6) 0.6177(7) 0.040(3) Uani 1 1 d . U . . .
C34 C 0.7600(7) 0.3356(6) 0.8681(7) 0.040(3) Uani 1 1 d . U . . .
O35 O 0.7789(4) 0.2787(4) 0.8504(4) 0.037(2) Uani 1 1 d . U . . .
O35A O 1.0395(5) -0.2793(4) 0.6401(4) 0.039(2) Uani 1 1 d . U . . .
N36A N 1.2234(9) -0.1950(6) 0.5984(7) 0.070(4) Uani 1 1 d . U . . .
N36 N 0.5700(6) 0.3163(5) 0.8863(6) 0.042(2) Uani 1 1 d . U . . .
C37 C 0.4924(7) 0.2817(7) 0.8658(7) 0.045(3) Uani 1 1 d . U . . .
H37A H 0.4864 0.2507 0.8876 0.054 Uiso 1 1 calc R U . . .
H37B H 0.4841 0.2592 0.8204 0.054 Uiso 1 1 calc R U . . .
C37A C 1.2538(13) -0.1271(8) 0.6119(10) 0.090(5) Uani 1 1 d . U . . .
H37C H 1.2133 -0.1061 0.5945 0.107 Uiso 1 1 calc R U . . .
H37D H 1.2642 -0.1063 0.6576 0.107 Uiso 1 1 calc R U . . .
C38A C 1.3202(13) -0.1181(10) 0.5879(10) 0.095(4) Uani 1 1 d . U . . .
H38A H 1.3329 -0.0728 0.5957 0.114 Uiso 1 1 calc R U . . .
H38B H 1.3632 -0.1326 0.6103 0.114 Uiso 1 1 calc R U . . .
C38 C 0.4336(8) 0.3299(7) 0.8815(7) 0.048(3) Uani 1 1 d . U . . .
H38C H 0.4374 0.3584 0.8566 0.057 Uiso 1 1 calc R U . . .
H38D H 0.3812 0.3075 0.8695 0.057 Uiso 1 1 calc R U . . .
C39 C 0.5839(7) 0.3560(6) 0.9531(7) 0.042(3) Uani 1 1 d . U . . .
H39A H 0.6346 0.3810 0.9633 0.050 Uiso 1 1 calc R U . . .
H39B H 0.5842 0.3290 0.9797 0.050 Uiso 1 1 calc R U . . .
C39A C 1.2187(12) -0.2324(9) 0.5265(9) 0.085(5) Uani 1 1 d . U . . .
H39C H 1.2109 -0.2780 0.5192 0.102 Uiso 1 1 calc R U . . .
H39D H 1.1750 -0.2211 0.5018 0.102 Uiso 1 1 calc R U . . .
O40 O 0.4456(5) 0.3663(5) 0.9464(5) 0.052(2) Uani 1 1 d . U . . .
O40A O 1.3136(7) -0.1498(6) 0.5242(6) 0.087(4) Uani 1 1 d . U . . .
C40A C 1.2919(12) -0.2161(10) 0.5067(10) 0.095(4) Uani 1 1 d . U . . .
H40A H 1.3334 -0.2351 0.5256 0.114 Uiso 1 1 calc R U . . .
H40B H 1.2866 -0.2346 0.4609 0.114 Uiso 1 1 calc R U . . .
C40 C 0.5222(7) 0.3993(7) 0.9660(8) 0.050(4) Uani 1 1 d . U . . .
H40C H 0.5296 0.4224 1.0112 0.060 Uiso 1 1 calc R U . . .
H40D H 0.5274 0.4303 0.9441 0.060 Uiso 1 1 calc R U . . .
S41 S 1.1882(2) 0.33545(18) 0.78481(18) 0.0469(9) Uani 1 1 d . U . . .
S41A S 0.7470(2) 0.47561(17) 0.7330(2) 0.0511(10) Uani 1 1 d . U . . .
C42 C 1.1777(8) 0.2735(6) 0.7136(7) 0.042(3) Uani 1 1 d . U . . .
C42A C 0.7232(8) 0.5353(6) 0.7914(7) 0.042(3) Uani 1 1 d . U . . .
N43 N 1.1103(6) 0.2351(5) 0.6824(5) 0.042(2) Uani 1 1 d . U . . .
N43A N 0.7682(6) 0.5938(5) 0.8215(6) 0.045(3) Uani 1 1 d . U . . .
C44 C 1.0530(7) 0.2210(5) 0.7089(6) 0.032(2) Uani 1 1 d . U . . .
C44A C 0.8105(7) 0.6232(6) 0.7935(7) 0.036(3) Uani 1 1 d . U . . .
O45A O 0.8090(5) -0.3869(4) 0.7337(4) 0.039(2) Uani 1 1 d . U . . .
O45 O 1.0522(5) 0.2300(4) 0.7677(4) 0.0352(18) Uani 1 1 d . U . . .
N46A N 0.6637(7) 0.5269(6) 0.8195(7) 0.062(3) Uani 1 1 d . U . . .
N46 N 1.2374(7) 0.2641(7) 0.6842(6) 0.063(3) Uani 1 1 d . U . . .
C47A C 0.6143(9) 0.4674(8) 0.8040(9) 0.070(3) Uani 1 1 d . U . . .
H47A H 0.6113 0.4438 0.7593 0.084 Uiso 1 1 calc R U . . .
H47B H 0.6377 0.4420 0.8282 0.084 Uiso 1 1 calc R U . . .
C47 C 1.3137(8) 0.3011(8) 0.7062(9) 0.069(4) Uani 1 1 d . U . . .
H47C H 1.3177 0.3262 0.7507 0.083 Uiso 1 1 calc R U . . .
H47D H 1.3191 0.3304 0.6824 0.083 Uiso 1 1 calc R U . . .
C48A C 0.5373(10) 0.4765(9) 0.8172(10) 0.080(4) Uani 1 1 d . U . . .
H48A H 0.5112 0.4948 0.7870 0.096 Uiso 1 1 calc R U . . .
H48B H 0.5093 0.4349 0.8093 0.096 Uiso 1 1 calc R U . . .
C48 C 1.3772(9) 0.2600(9) 0.6985(9) 0.074(5) Uani 1 1 d . U . . .
H48C H 1.4267 0.2869 0.7107 0.089 Uiso 1 1 calc R U . . .
H48D H 1.3761 0.2356 0.7276 0.089 Uiso 1 1 calc R U . . .
C49A C 0.6528(10) 0.5761(9) 0.8824(9) 0.079(4) Uani 1 1 d . U . . .
H49A H 0.6830 0.5670 0.9176 0.094 Uiso 1 1 calc R U . . .
H49B H 0.6717 0.6185 0.8834 0.094 Uiso 1 1 calc R U . . .
C49 C 1.2330(10) 0.2189(9) 0.6190(9) 0.082(5) Uani 1 1 d . U . . .
H49C H 1.2360 0.2428 0.5897 0.098 Uiso 1 1 calc R U . . .
H49D H 1.1831 0.1925 0.6064 0.098 Uiso 1 1 calc R U . . .
O50 O 1.3740(7) 0.2165(6) 0.6359(6) 0.079(3) Uani 1 1 d . U . . .
O50A O 0.5301(7) 0.5137(6) 0.8762(7) 0.085(3) Uani 1 1 d . U . . .
C50A C 0.5737(10) 0.5739(9) 0.8886(10) 0.086(4) Uani 1 1 d . U . . .
H50A H 0.5476 0.5945 0.8605 0.103 Uiso 1 1 calc R U . . .
H50B H 0.5705 0.5997 0.9317 0.103 Uiso 1 1 calc R U . . .
C50 C 1.2974(10) 0.1773(9) 0.6149(10) 0.082(5) Uani 1 1 d . U . . .
H50C H 1.2921 0.1508 0.6415 0.098 Uiso 1 1 calc R U . . .
H50D H 1.2941 0.1494 0.5714 0.098 Uiso 1 1 calc R U . . .
S51 S 0.6529(2) 0.07743(17) 0.73611(19) 0.0478(9) Uani 1 1 d . U . . .
S51A S 1.0402(2) -0.07412(16) 0.78916(19) 0.0470(9) Uani 1 1 d . U . . .
C52 C 0.6541(8) 0.0950(7) 0.6662(7) 0.049(3) Uani 1 1 d . U . . .
C52A C 1.0852(8) -0.1019(7) 0.8463(7) 0.042(3) Uani 1 1 d . U . . .
N53 N 0.7188(6) 0.1100(5) 0.6432(6) 0.047(3) Uani 1 1 d . U . . .
N53A N 1.0519(6) -0.1475(5) 0.8642(5) 0.043(3) Uani 1 1 d . U . . .
C54 C 0.7784(7) 0.1478(6) 0.6819(6) 0.033(2) Uani 1 1 d . U . . .
C54A C 1.0077(7) -0.2005(6) 0.8234(6) 0.033(2) Uani 1 1 d . U . . .
O55 O 0.7843(5) 0.1820(4) 0.7393(4) 0.0379(19) Uani 1 1 d . U . . .
O55A O 1.0041(5) -0.2220(4) 0.7636(4) 0.0390(19) Uani 1 1 d . U . . .
N56 N 0.5883(9) 0.0769(9) 0.6218(8) 0.098(4) Uani 1 1 d . U . . .
N56A N 1.1531(8) -0.0750(7) 0.8802(8) 0.083(4) Uani 1 1 d . U . . .
C57A C 1.1984(9) -0.0185(10) 0.8700(11) 0.096(4) Uani 1 1 d D U . . .
H57A H 1.1803 -0.0174 0.8275 0.115 Uiso 1 1 calc R U . . .
H57B H 1.1883 0.0211 0.9002 0.115 Uiso 1 1 calc R U . . .
C57 C 0.5133(10) 0.0460(11) 0.6290(11) 0.100(4) Uani 1 1 d D U . . .
H57C H 0.5099 0.0005 0.6067 0.120 Uiso 1 1 calc R U . . .
H57D H 0.5141 0.0516 0.6737 0.120 Uiso 1 1 calc R U . . .
C58 C 0.4488(10) 0.0684(11) 0.6072(11) 0.100(4) Uani 1 1 d D U . . .
H58A H 0.4438 0.1088 0.6386 0.120 Uiso 1 1 calc R U . . .
H58B H 0.4041 0.0390 0.6054 0.120 Uiso 1 1 calc R U . . .
C58A C 1.2755(10) -0.0231(11) 0.8773(12) 0.109(4) Uani 1 1 d D U . . .
H58C H 1.2853 -0.0504 0.8366 0.131 Uiso 1 1 calc R U . . .
H58D H 1.3007 0.0191 0.8833 0.131 Uiso 1 1 calc R U . . .
C59 C 0.5841(11) 0.0903(11) 0.5614(11) 0.105(4) Uani 1 1 d D U . . .
H59A H 0.6266 0.1228 0.5662 0.126 Uiso 1 1 calc R U . . .
H59B H 0.5931 0.0519 0.5290 0.126 Uiso 1 1 calc R U . . .
C59A C 1.1962(9) -0.0991(10) 0.9250(11) 0.096(4) Uani 1 1 d D U . . .
H59C H 1.1870 -0.0750 0.9671 0.115 Uiso 1 1 calc R U . . .
H59D H 1.1749 -0.1431 0.9163 0.115 Uiso 1 1 calc R U . . .
O60 O 0.4427(8) 0.0781(7) 0.5481(7) 0.103(4) Uani 1 1 d . U . . .
O60A O 1.3149(7) -0.0432(8) 0.9210(8) 0.109(4) Uani 1 1 d . U . . .
C60A C 1.2741(10) -0.0978(12) 0.9266(12) 0.110(4) Uani 1 1 d D U . . .
H60A H 1.2837 -0.1347 0.8926 0.132 Uiso 1 1 calc R U . . .
H60B H 1.2970 -0.1030 0.9664 0.132 Uiso 1 1 calc R U . . .
C60 C 0.5173(11) 0.1099(11) 0.5398(11) 0.106(4) Uani 1 1 d D U . . .
H60C H 0.5155 0.1034 0.4949 0.127 Uiso 1 1 calc R U . . .
H60D H 0.5193 0.1554 0.5612 0.127 Uiso 1 1 calc R U . . .
C61 C 1.0190(7) 0.1218(6) 0.9105(6) 0.034(3) Uani 1 1 d . U . . .
C61A C 0.7260(7) -0.3254(6) 0.5575(7) 0.039(3) Uani 1 1 d . U . . .
C62 C 1.0296(8) 0.0686(6) 0.9283(7) 0.040(3) Uani 1 1 d . U . . .
H62 H 1.0801 0.0585 0.9371 0.048 Uiso 1 1 calc R U . . .
C62A C 0.6673(8) -0.3103(7) 0.5169(7) 0.050(4) Uani 1 1 d . U . . .
H62A H 0.6252 -0.3397 0.4927 0.060 Uiso 1 1 calc R U . . .
C63 C 0.9666(8) 0.0290(7) 0.9337(8) 0.049(4) Uani 1 1 d . U . . .
H63 H 0.9740 -0.0070 0.9457 0.059 Uiso 1 1 calc R U . . .
C63A C 0.6764(9) -0.2493(7) 0.5152(8) 0.053(4) Uani 1 1 d . U . . .
H63A H 0.6381 -0.2357 0.4908 0.064 Uiso 1 1 calc R U . . .
C64 C 0.8947(7) 0.0460(6) 0.9204(6) 0.038(3) Uani 1 1 d . U . . .
H64 H 0.8509 0.0207 0.9224 0.045 Uiso 1 1 calc R U . . .
C64A C 0.7422(8) -0.2067(7) 0.5495(7) 0.048(4) Uani 1 1 d . U . . .
H64A H 0.7500 -0.1661 0.5461 0.058 Uiso 1 1 calc R U . . .
C65A C 0.7944(7) -0.2269(6) 0.5880(6) 0.034(3) Uani 1 1 d . U . . .
C65 C 0.8849(7) 0.1008(6) 0.9037(6) 0.034(3) Uani 1 1 d . U . . .
N66A N 0.7884(6) -0.2866(5) 0.5924(5) 0.037(3) Uani 1 1 d . U . . .
N66 N 0.9460(6) 0.1383(5) 0.8976(5) 0.038(2) Uani 1 1 d . U . . .
C71 C 0.9590(7) 0.4154(6) 0.9025(6) 0.033(3) Uani 1 1 d . U . . .
C71A C 1.0104(8) 0.5285(6) 0.5952(6) 0.036(3) Uani 1 1 d . U . . .
C72 C 0.9492(7) 0.4792(6) 0.9167(7) 0.042(3) Uani 1 1 d . U . . .
H72 H 0.9928 0.5094 0.9273 0.051 Uiso 1 1 calc R U . . .
C72A C 1.0611(7) 0.4906(6) 0.5631(6) 0.038(3) Uani 1 1 d . U . . .
H72A H 1.0528 0.4465 0.5534 0.046 Uiso 1 1 calc R U . . .
C73A C 1.1242(8) 0.5174(6) 0.5450(7) 0.049(3) Uani 1 1 d . U . . .
H73A H 1.1581 0.4917 0.5229 0.058 Uiso 1 1 calc R U . . .
C73 C 0.8764(7) 0.4986(6) 0.9155(7) 0.039(3) Uani 1 1 d . U . . .
H73 H 0.8690 0.5416 0.9254 0.047 Uiso 1 1 calc R U . . .
C74 C 0.8132(7) 0.4509(6) 0.8988(7) 0.039(3) Uani 1 1 d . U . . .
H74 H 0.7623 0.4617 0.8963 0.046 Uiso 1 1 calc R U . . .
C74A C 1.1362(8) 0.5844(6) 0.5608(7) 0.042(3) Uani 1 1 d . U . . .
H74A H 1.1771 0.6041 0.5484 0.050 Uiso 1 1 calc R U . . .
C75A C 1.0830(8) 0.6211(6) 0.5966(6) 0.037(3) Uani 1 1 d . U . . .
C75 C 0.8263(7) 0.3895(6) 0.8864(6) 0.032(3) Uani 1 1 d . U . . .
N76A N 1.0199(6) 0.5941(5) 0.6104(5) 0.038(2) Uani 1 1 d . U . . .
N76 N 0.8987(5) 0.3707(5) 0.8869(5) 0.031(2) Uani 1 1 d . U . . .
C81A C 0.8678(7) 0.6808(6) 0.8395(7) 0.037(3) Uani 1 1 d . U . . .
C81 C 0.9789(7) 0.1887(5) 0.6643(6) 0.028(2) Uani 1 1 d . U . . .
C82A C 0.8744(8) 0.6898(6) 0.9033(7) 0.043(3) Uani 1 1 d . U . . .
H82A H 0.8435 0.6640 0.9184 0.051 Uiso 1 1 calc R U . . .
C82 C 0.9787(8) 0.1664(6) 0.5987(6) 0.039(3) Uani 1 1 d . U . . .
H82 H 1.0240 0.1726 0.5826 0.046 Uiso 1 1 calc R U . . .
C83 C 0.9106(8) 0.1350(6) 0.5575(7) 0.042(3) Uani 1 1 d . U . . .
H83 H 0.9094 0.1183 0.5138 0.050 Uiso 1 1 calc R U . . .
C83A C 0.9274(8) 0.7373(7) 0.9438(7) 0.048(3) Uani 1 1 d . U . . .
H83A H 0.9338 0.7446 0.9874 0.058 Uiso 1 1 calc R U . . .
C84 C 0.8443(8) 0.1298(6) 0.5849(7) 0.041(3) Uani 1 1 d . U . . .
H84 H 0.7971 0.1102 0.5590 0.049 Uiso 1 1 calc R U . . .
C84A C 0.9719(9) 0.7749(7) 0.9193(7) 0.049(4) Uani 1 1 d . U . . .
H84A H 1.0081 0.8080 0.9464 0.059 Uiso 1 1 calc R U . . .
C85 C 0.8478(7) 0.1531(5) 0.6496(6) 0.028(2) Uani 1 1 d . U . . .
C85A C 0.9620(7) -0.2372(6) 0.8545(6) 0.034(3) Uani 1 1 d . U . . .
N86 N 0.9155(6) 0.1829(4) 0.6889(5) 0.030(2) Uani 1 1 d . U . . .
N86A N 0.9082(6) -0.2851(5) 0.8129(5) 0.034(2) Uani 1 1 d . U . . .
O91 O 0.9192(9) 0.2866(6) 0.9719(6) 0.096(3) Uani 1 1 d . U . . .
H91 H 0.8981 0.2575 0.9890 0.115 Uiso 1 1 calc R U . . .
O91A O 1.0259(7) -0.3719(6) 0.7537(6) 0.083(3) Uani 1 1 d . U . . .
H91A H 1.0755 -0.3515 0.7573 0.099 Uiso 1 1 calc R U . . .
C92A C 1.0269(11) -0.4146(9) 0.7861(9) 0.083(3) Uani 1 1 d . U . . .
H92A H 1.0382 -0.4550 0.7594 0.124 Uiso 1 1 calc R U . . .
H92B H 0.9768 -0.4197 0.7985 0.124 Uiso 1 1 calc R U . . .
H92C H 1.0664 -0.3992 0.8234 0.124 Uiso 1 1 calc R U . . .
C92 C 0.9434(13) 0.3452(9) 1.0144(9) 0.096(3) Uani 1 1 d . U . . .
H92D H 0.9930 0.3605 1.0073 0.143 Uiso 1 1 calc R U . . .
H92E H 0.9486 0.3427 1.0567 0.143 Uiso 1 1 calc R U . . .
H92F H 0.9057 0.3739 1.0096 0.143 Uiso 1 1 calc R U . . .
C97 C 1.206(3) 0.450(2) 0.681(2) 0.117(10) Uani 0.5 1 d . U P . .
H97A H 1.1747 0.4830 0.6759 0.140 Uiso 0.5 1 calc R U P . .
H97B H 1.1799 0.4238 0.7011 0.140 Uiso 0.5 1 calc R U P . .
Cl99 Cl 1.3072(11) 0.4832(6) 0.7244(5) 0.157(6) Uani 0.5 1 d G U P . .
Cl98 Cl 1.2332(7) 0.4004(5) 0.6031(4) 0.101(4) Uani 0.5 1 d G U P . .
Cl94 Cl 0.5745(6) 0.2014(6) 1.0728(8) 0.137(6) Uani 0.5 1 d . U P . .
Cl95 Cl 0.5955(4) 0.3396(4) 1.1289(5) 0.066(2) Uani 0.5 1 d . U P . .
C95 C 0.5655(16) 0.2690(16) 1.137(2) 0.075(7) Uani 0.5 1 d . U P . .
H95A H 0.5111 0.2688 1.1425 0.090 Uiso 0.5 1 calc R U P . .
H95B H 0.5955 0.2657 1.1753 0.090 Uiso 0.5 1 calc R U P . .
Cl92 Cl 0.8248(3) -0.1230(3) 0.8783(3) 0.0933(16) Uani 1 1 d . U . . .
Cl93 Cl 0.7682(3) -0.0989(3) 0.7627(3) 0.111(2) Uani 1 1 d . U . . .
C94 C 0.8369(11) -0.1365(10) 0.7990(10) 0.087(5) Uani 1 1 d . U . . .
H94A H 0.8893 -0.1198 0.7977 0.104 Uiso 1 1 calc R U . . .
H94B H 0.8301 -0.1821 0.7762 0.104 Uiso 1 1 calc R U . . .
Cl90 Cl 0.5845(8) -0.3427(7) 0.7634(6) 0.122(4) Uani 0.5 1 d . U P . .
Cl91 Cl 0.6713(7) -0.2584(5) 0.7267(7) 0.112(4) Uani 0.5 1 d . U P . .
C93 C 0.610(2) -0.3246(15) 0.7045(15) 0.065(8) Uani 0.5 1 d . U P . .
H93A H 0.5638 -0.3195 0.6778 0.078 Uiso 0.5 1 calc R U P . .
H93B H 0.6348 -0.3596 0.6792 0.078 Uiso 0.5 1 calc R U P . .
Cl96 Cl 0.5539(6) 0.2882(4) 0.5647(4) 0.181(4) Uani 1 1 d . U . . .
C96 C 0.5639(13) 0.3487(9) 0.6388(12) 0.105(6) Uani 1 1 d . U . . .
H96A H 0.5753 0.3304 0.6726 0.126 Uiso 1 1 calc R U . . .
H96B H 0.6071 0.3803 0.6428 0.126 Uiso 1 1 calc R U . . .
Cl97 Cl 0.4811(4) 0.3840(3) 0.6460(3) 0.123(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O25 2.761(8) . ?
Ba1 O35 2.782(8) . ?
Ba1 O15 2.796(9) . ?
Ba1 O55 2.809(8) . ?
Ba1 O45 2.814(9) . ?
Ba1 O5 2.820(7) . ?
Ba1 N86 2.972(11) . ?
Ba1 N66 2.981(10) . ?
Ba1 N76 3.008(9) . ?
Ba1 O30A 3.031(8) . ?
Ba1 O91 3.062(13) . ?
Ba1 O20A 3.099(9) . ?
Ba1A O25A 2.749(8) 1_545 ?
Ba1A O35A 2.780(9) . ?
Ba1A O45A 2.781(9) . ?
Ba1A O55A 2.793(9) . ?
Ba1A O5A 2.839(9) . ?
Ba1A O15A 2.856(8) . ?
Ba1A O91A 2.872(10) . ?
Ba1A N76A 2.901(10) 1_545 ?
Ba1A N86A 2.901(11) . ?
Ba1A N66A 3.035(9) . ?
Ba1A Mn1A 3.729(2) 1_545 ?
Ba1A Mn2A 3.757(2) . ?
Mn1A O5A 2.144(9) 1_565 ?
Mn1A O25A 2.161(9) . ?
Mn1A O45A 2.215(9) 1_565 ?
Mn1A S41A 2.522(4) . ?
Mn1A S1A 2.572(4) . ?
Mn1A S21A 2.618(4) . ?
Mn1A Ba1A 3.729(2) 1_565 ?
Mn1 O15 2.140(8) . ?
Mn1 O35 2.147(8) . ?
Mn1 O55 2.176(9) . ?
Mn1 S51 2.536(4) . ?
Mn1 S31 2.578(4) . ?
Mn1 S11 2.602(5) . ?
S1 C2 1.720(15) . ?
S1 Mn2 2.554(3) . ?
S1A C2A 1.684(18) . ?
Mn2A O55A 2.156(9) . ?
Mn2A O15A 2.170(9) . ?
Mn2A O35A 2.210(9) . ?
Mn2A S31A 2.561(4) . ?
Mn2A S51A 2.573(4) . ?
Mn2A S11A 2.592(4) . ?
Mn2 O25 2.153(8) . ?
Mn2 O5 2.154(9) . ?
Mn2 O45 2.164(8) . ?
Mn2 S21 2.551(4) . ?
Mn2 S41 2.555(4) . ?
C2 N6 1.329(16) . ?
C2 N3 1.376(17) . ?
C2A N6A 1.38(2) . ?
C2A N3A 1.385(17) . ?
N3 C4 1.328(14) . ?
N3A C4A 1.299(17) . ?
C4 O5 1.276(13) . ?
C4 C61 1.444(18) . ?
C4A O5A 1.263(14) 1_565 ?
C4A C61A 1.552(18) 1_565 ?
O5A C4A 1.263(14) 1_545 ?
O5A Mn1A 2.144(9) 1_545 ?
N6A C7A 1.43(2) . ?
N6A C9A 1.48(2) . ?
N6 C9 1.45(2) . ?
N6 C7 1.484(18) . ?
C7A C8A 1.42(3) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7 C8 1.44(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O10 1.41(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8A O10A 1.46(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9 C10 1.52(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9A C10A 1.47(3) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
O10 C10 1.45(2) . ?
O10A C10A 1.39(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
S11A C12A 1.753(14) . ?
S11 C12 1.732(14) . ?
C12A N16A 1.313(16) . ?
C12A N13A 1.341(17) . ?
C12 N13 1.333(16) . ?
C12 N16 1.380(18) . ?
N13A C14A 1.305(15) . ?
N13 C14 1.307(16) . ?
C14 O15 1.279(14) . ?
C14 C65 1.506(16) . ?
C14A O15A 1.270(13) . ?
C14A C65A 1.505(17) . ?
N16A C19A 1.467(17) . ?
N16A C17A 1.479(16) . ?
N16 C17 1.413(18) . ?
N16 C19 1.44(2) . ?
C17A C18A 1.52(2) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17 C18 1.50(3) . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C18 O20 1.42(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18A O20A 1.416(17) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19 C20 1.43(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19A C20A 1.45(2) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
O20 C20 1.47(2) . ?
O20A C20A 1.443(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
S21 C22 1.712(11) . ?
S21A C22A 1.706(12) . ?
C22A N26A 1.342(14) . ?
C22A N23A 1.395(16) . ?
C22 N23 1.320(14) . ?
C22 N26 1.392(15) . ?
N23 C24 1.311(16) . ?
N23A C24A 1.289(15) . ?
C24 O25 1.280(14) . ?
C24 C71 1.536(16) . ?
C24A O25A 1.267(14) . ?
C24A C71A 1.490(19) . ?
O25A Ba1A 2.749(8) 1_565 ?
N26A C27A 1.446(17) . ?
N26A C29A 1.491(15) . ?
N26 C29 1.440(15) . ?
N26 C27 1.453(15) . ?
C27A C28A 1.51(2) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27 C28 1.51(2) . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9700 . ?
C28A O30A 1.436(15) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28 O30 1.438(16) . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C29 C30 1.46(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29A C30A 1.48(2) . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
O30 C30 1.395(18) . ?
O30A C30A 1.424(17) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 H30D 0.9700 . ?
S31 C32 1.724(14) . ?
S31A C32A 1.754(17) . ?
C32 N36 1.314(17) . ?
C32 N33 1.378(16) . ?
C32A N36A 1.30(2) . ?
C32A N33A 1.356(17) . ?
N33A C34A 1.326(17) 1_545 ?
N33 C34 1.286(15) . ?
C34A O35A 1.252(15) 1_565 ?
C34A N33A 1.326(17) 1_565 ?
C34A C75A 1.486(18) . ?
C34 O35 1.277(14) . ?
C34 C75 1.523(17) . ?
O35A C34A 1.252(15) 1_545 ?
N36A C37A 1.49(2) . ?
N36A C39A 1.56(2) . ?
N36 C37 1.448(16) . ?
N36 C39 1.458(17) . ?
C37 C38 1.522(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37A C38A 1.37(3) . ?
C37A H37C 0.9700 . ?
C37A H37D 0.9700 . ?
C38A O40A 1.37(2) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38 O40 1.408(17) . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C39 C40 1.483(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39A C40A 1.47(3) . ?
C39A H39C 0.9700 . ?
C39A H39D 0.9700 . ?
O40 C40 1.419(16) . ?
O40A C40A 1.41(2) . ?
C40A H40A 0.9700 . ?
C40A H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
S41 C42 1.730(14) . ?
S41A C42A 1.667(14) . ?
C42 N46 1.299(18) . ?
C42 N43 1.366(17) . ?
C42A N46A 1.317(18) . ?
C42A N43A 1.389(17) . ?
N43 C44 1.298(17) . ?
N43A C44A 1.300(17) . ?
C44 O45 1.273(15) . ?
C44 C81 1.502(17) . ?
C44A O45A 1.288(16) 1_565 ?
C44A C81A 1.557(18) . ?
O45A C44A 1.288(16) 1_545 ?
O45A Mn1A 2.215(9) 1_545 ?
N46A C47A 1.45(2) . ?
N46A C49A 1.53(2) . ?
N46 C47 1.450(19) . ?
N46 C49 1.48(2) . ?
C47A C48A 1.42(2) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C47 C48 1.47(2) . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C48A O50A 1.35(2) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C48 O50 1.42(2) . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C49A C50A 1.40(2) . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C49 C50 1.49(2) . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
O50 C50 1.48(2) . ?
O50A C50A 1.42(2) . ?
C50A H50A 0.9700 . ?
C50A H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
S51 C52 1.734(16) . ?
S51A C52A 1.709(14) . ?
C52 N56 1.357(18) . ?
C52 N53 1.365(18) . ?
C52A N56A 1.306(18) . ?
C52A N53A 1.328(17) . ?
N53 C54 1.311(16) . ?
N53A C54A 1.353(16) . ?
C54 O55 1.262(15) . ?
C54 C85 1.508(18) . ?
C54A O55A 1.268(15) . ?
C54A C85A 1.487(18) . ?
N56 C59 1.47(2) . ?
N56 C57 1.49(2) . ?
N56A C59A 1.43(2) . ?
N56A C57A 1.53(2) . ?
C57A C58A 1.342(18) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C57 C58 1.348(17) . ?
C57 H57C 0.9700 . ?
C57 H57D 0.9700 . ?
C58 O60 1.40(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58A O60A 1.33(2) . ?
C58A H58C 0.9700 . ?
C58A H58D 0.9700 . ?
C59 C60 1.344(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59A C60A 1.347(18) . ?
C59A H59C 0.9700 . ?
C59A H59D 0.9700 . ?
O60 C60 1.50(2) . ?
O60A C60A 1.41(2) . ?
C60A H60A 0.9700 . ?
C60A H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C60 H60D 0.9700 . ?
C61 N66 1.359(14) . ?
C61 C62 1.376(16) . ?
C61A N66A 1.326(16) . ?
C61A C62A 1.402(17) . ?
C61A C4A 1.552(18) 1_545 ?
C62 C63 1.403(19) . ?
C62 H62 0.9300 . ?
C62A C63A 1.366(19) . ?
C62A H62A 0.9300 . ?
C63 C64 1.349(16) . ?
C63 H63 0.9300 . ?
C63A C64A 1.400(19) . ?
C63A H63A 0.9300 . ?
C64 C65 1.394(16) . ?
C64 H64 0.9300 . ?
C64A C65A 1.360(16) . ?
C64A H64A 0.9300 . ?
C65A N66A 1.356(15) . ?
C65 N66 1.357(16) . ?
C71 N76 1.325(15) . ?
C71 C72 1.378(16) . ?
C71A C72A 1.376(18) . ?
C71A N76A 1.380(16) . ?
C72 C73 1.361(16) . ?
C72 H72 0.9300 . ?
C72A C73A 1.383(19) . ?
C72A H72A 0.9300 . ?
C73A C74A 1.412(19) . ?
C73A H73A 0.9300 . ?
C73 C74 1.400(17) . ?
C73 H73 0.9300 . ?
C74 C75 1.343(16) . ?
C74 H74 0.9300 . ?
C74A C75A 1.433(18) . ?
C74A H74A 0.9300 . ?
C75A N76A 1.337(17) . ?
C75 N76 1.350(14) . ?
N76A Ba1A 2.901(10) 1_565 ?
C81A N86A 1.325(17) 1_565 ?
C81A C82A 1.372(19) . ?
C81 N86 1.316(16) . ?
C81 C82 1.399(18) . ?
C82A C83A 1.354(19) . ?
C82A H82A 0.9300 . ?
C82 C83 1.389(17) . ?
C82 H82 0.9300 . ?
C83 C84 1.395(19) . ?
C83 H83 0.9300 . ?
C83A C84A 1.39(2) . ?
C83A H83A 0.9300 . ?
C84 C85 1.371(18) . ?
C84 H84 0.9300 . ?
C84A C85A 1.379(19) 1_565 ?
C84A H84A 0.9300 . ?
C85 N86 1.362(15) . ?
C85A N86A 1.375(16) . ?
C85A C84A 1.379(19) 1_545 ?
N86A C81A 1.325(17) 1_545 ?
O91 C92 1.35(2) . ?
O91 H91 0.9300 . ?
O91A C92A 1.36(2) . ?
O91A H91A 0.9300 . ?
C92A H92A 0.9600 . ?
C92A H92B 0.9600 . ?
C92A H92C 0.9600 . ?
C92 H92D 0.9600 . ?
C92 H92E 0.9600 . ?
C92 H92F 0.9600 . ?
C97 Cl99 1.87(5) . ?
C97 Cl98 1.89(5) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
Cl94 C95 1.76(4) . ?
Cl95 C95 1.69(3) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
Cl92 C94 1.76(2) . ?
Cl93 C94 1.753(17) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
Cl90 C93 1.61(3) . ?
Cl91 C93 1.66(3) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
Cl96 C96 1.76(2) . ?
C96 Cl97 1.68(2) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 Ba1 O35 109.5(2) . . ?
O25 Ba1 O15 146.2(3) . . ?
O35 Ba1 O15 58.6(2) . . ?
O25 Ba1 O55 144.9(2) . . ?
O35 Ba1 O55 59.0(2) . . ?
O15 Ba1 O55 60.5(3) . . ?
O25 Ba1 O45 60.3(2) . . ?
O35 Ba1 O45 148.6(2) . . ?
O15 Ba1 O45 146.3(2) . . ?
O55 Ba1 O45 110.6(3) . . ?
O25 Ba1 O5 61.1(2) . . ?
O35 Ba1 O5 145.9(3) . . ?
O15 Ba1 O5 109.2(2) . . ?
O55 Ba1 O5 147.3(2) . . ?
O45 Ba1 O5 59.1(2) . . ?
O25 Ba1 N86 106.6(3) . . ?
O35 Ba1 N86 107.3(3) . . ?
O15 Ba1 N86 107.2(3) . . ?
O55 Ba1 N86 55.3(3) . . ?
O45 Ba1 N86 55.3(3) . . ?
O5 Ba1 N86 106.7(3) . . ?
O25 Ba1 N66 109.6(3) . . ?
O35 Ba1 N66 107.5(3) . . ?
O15 Ba1 N66 54.7(3) . . ?
O55 Ba1 N66 105.4(3) . . ?
O45 Ba1 N66 103.8(3) . . ?
O5 Ba1 N66 54.7(3) . . ?
N86 Ba1 N66 116.1(3) . . ?
O25 Ba1 N76 54.9(2) . . ?
O35 Ba1 N76 54.8(3) . . ?
O15 Ba1 N76 107.0(3) . . ?
O55 Ba1 N76 103.6(2) . . ?
O45 Ba1 N76 106.6(3) . . ?
O5 Ba1 N76 109.0(2) . . ?
N86 Ba1 N76 117.5(3) . . ?
N66 Ba1 N76 126.4(3) . . ?
O25 Ba1 O30A 68.4(2) . . ?
O35 Ba1 O30A 79.8(3) . . ?
O15 Ba1 O30A 130.9(2) . . ?
O55 Ba1 O30A 76.8(3) . . ?
O45 Ba1 O30A 68.8(2) . . ?
O5 Ba1 O30A 119.8(2) . . ?
N86 Ba1 O30A 59.0(2) . . ?
N66 Ba1 O30A 172.5(3) . . ?
N76 Ba1 O30A 58.9(3) . . ?
O25 Ba1 O91 74.2(3) . . ?
O35 Ba1 O91 69.8(3) . . ?
O15 Ba1 O91 71.9(3) . . ?
O55 Ba1 O91 122.5(3) . . ?
O45 Ba1 O91 126.9(3) . . ?
O5 Ba1 O91 76.2(3) . . ?
N86 Ba1 O91 177.1(3) . . ?
N66 Ba1 O91 65.9(3) . . ?
N76 Ba1 O91 60.6(3) . . ?
O30A Ba1 O91 119.3(3) . . ?
O25 Ba1 O20A 128.1(2) . . ?
O35 Ba1 O20A 122.3(3) . . ?
O15 Ba1 O20A 73.2(3) . . ?
O55 Ba1 O20A 71.0(2) . . ?
O45 Ba1 O20A 73.3(3) . . ?
O5 Ba1 O20A 76.4(2) . . ?
N86 Ba1 O20A 57.2(2) . . ?
N66 Ba1 O20A 59.0(3) . . ?
N76 Ba1 O20A 173.8(2) . . ?
O30A Ba1 O20A 116.0(2) . . ?
O91 Ba1 O20A 124.6(3) . . ?
O25A Ba1A O35A 112.5(3) 1_545 . ?
O25A Ba1A O45A 62.7(3) 1_545 . ?
O35A Ba1A O45A 165.7(2) . . ?
O25A Ba1A O55A 141.3(2) 1_545 . ?
O35A Ba1A O55A 61.2(3) . . ?
O45A Ba1A O55A 113.1(3) . . ?
O25A Ba1A O5A 57.7(2) 1_545 . ?
O35A Ba1A O5A 130.6(3) . . ?
O45A Ba1A O5A 60.0(3) . . ?
O55A Ba1A O5A 157.5(3) . . ?
O25A Ba1A O15A 156.0(3) 1_545 . ?
O35A Ba1A O15A 59.9(2) . . ?
O45A Ba1A O15A 130.2(2) . . ?
O55A Ba1A O15A 58.3(2) . . ?
O5A Ba1A O15A 108.0(2) . . ?
O25A Ba1A O91A 69.8(3) 1_545 . ?
O35A Ba1A O91A 83.5(3) . . ?
O45A Ba1A O91A 82.1(3) . . ?
O55A Ba1A O91A 71.6(3) . . ?
O5A Ba1A O91A 124.6(3) . . ?
O15A Ba1A O91A 127.4(3) . . ?
O25A Ba1A N76A 56.6(3) 1_545 1_545 ?
O35A Ba1A N76A 55.9(3) . 1_545 ?
O45A Ba1A N76A 117.2(3) . 1_545 ?
O55A Ba1A N76A 104.1(3) . 1_545 ?
O5A Ba1A N76A 97.6(3) . 1_545 ?
O15A Ba1A N76A 112.1(3) . 1_545 ?
O91A Ba1A N76A 63.8(3) . 1_545 ?
O25A Ba1A N86A 106.2(3) 1_545 . ?
O35A Ba1A N86A 115.2(3) . . ?
O45A Ba1A N86A 57.1(3) . . ?
O55A Ba1A N86A 56.0(3) . . ?
O5A Ba1A N86A 113.8(3) . . ?
O15A Ba1A N86A 97.2(3) . . ?
O91A Ba1A N86A 63.8(3) . . ?
N76A Ba1A N86A 127.6(3) 1_545 . ?
O25A Ba1A N66A 108.7(3) 1_545 . ?
O35A Ba1A N66A 96.1(3) . . ?
O45A Ba1A N66A 98.2(3) . . ?
O55A Ba1A N66A 109.9(3) . . ?
O5A Ba1A N66A 54.4(3) . . ?
O15A Ba1A N66A 53.7(3) . . ?
O91A Ba1A N66A 178.1(3) . . ?
N76A Ba1A N66A 114.4(3) 1_545 . ?
N86A Ba1A N66A 118.0(3) . . ?
O25A Ba1A Mn1A 35.02(18) 1_545 1_545 ?
O35A Ba1A Mn1A 145.00(18) . 1_545 ?
O45A Ba1A Mn1A 36.23(18) . 1_545 ?
O55A Ba1A Mn1A 148.11(19) . 1_545 ?
O5A Ba1A Mn1A 34.88(17) . 1_545 ?
O15A Ba1A Mn1A 140.84(17) . 1_545 ?
O91A Ba1A Mn1A 90.9(3) . 1_545 ?
N76A Ba1A Mn1A 90.7(2) 1_545 1_545 ?
N86A Ba1A Mn1A 92.5(2) . 1_545 ?
N66A Ba1A Mn1A 88.3(2) . 1_545 ?
O25A Ba1A Mn2A 147.29(19) 1_545 . ?
O35A Ba1A Mn2A 35.73(18) . . ?
O45A Ba1A Mn2A 144.86(19) . . ?
O55A Ba1A Mn2A 34.64(19) . . ?
O5A Ba1A Mn2A 140.96(17) . . ?
O15A Ba1A Mn2A 35.08(17) . . ?
O91A Ba1A Mn2A 93.3(3) . . ?
N76A Ba1A Mn2A 90.9(2) 1_545 . ?
N86A Ba1A Mn2A 89.5(2) . . ?
N66A Ba1A Mn2A 87.4(2) . . ?
Mn1A Ba1A Mn2A 175.77(5) 1_545 . ?
O5A Mn1A O25A 77.6(3) 1_565 . ?
O5A Mn1A O45A 80.2(3) 1_565 1_565 ?
O25A Mn1A O45A 82.2(3) . 1_565 ?
O5A Mn1A S41A 156.8(3) 1_565 . ?
O25A Mn1A S41A 116.6(3) . . ?
O45A Mn1A S41A 83.6(2) 1_565 . ?
O5A Mn1A S1A 83.3(3) 1_565 . ?
O25A Mn1A S1A 152.6(3) . . ?
O45A Mn1A S1A 113.8(3) 1_565 . ?
S41A Mn1A S1A 88.19(15) . . ?
O5A Mn1A S21A 115.6(3) 1_565 . ?
O25A Mn1A S21A 83.7(2) . . ?
O45A Mn1A S21A 155.9(2) 1_565 . ?
S41A Mn1A S21A 85.34(13) . . ?
S1A Mn1A S21A 87.09(14) . . ?
O5A Mn1A Ba1A 49.2(2) 1_565 1_565 ?
O25A Mn1A Ba1A 46.9(2) . 1_565 ?
O45A Mn1A Ba1A 47.9(2) 1_565 1_565 ?
S41A Mn1A Ba1A 126.10(12) . 1_565 ?
S1A Mn1A Ba1A 128.07(10) . 1_565 ?
S21A Mn1A Ba1A 128.12(11) . 1_565 ?
O15 Mn1 O35 79.1(3) . . ?
O15 Mn1 O55 81.7(3) . . ?
O35 Mn1 O55 79.1(3) . . ?
O15 Mn1 S51 94.7(3) . . ?
O35 Mn1 S51 161.6(3) . . ?
O55 Mn1 S51 82.9(3) . . ?
O15 Mn1 S31 161.5(3) . . ?
O35 Mn1 S31 83.2(2) . . ?
O55 Mn1 S31 100.5(2) . . ?
S51 Mn1 S31 103.84(13) . . ?
O15 Mn1 S11 80.2(3) . . ?
O35 Mn1 S11 100.6(3) . . ?
O55 Mn1 S11 161.6(2) . . ?
S51 Mn1 S11 95.33(15) . . ?
S31 Mn1 S11 97.74(14) . . ?
O15 Mn1 Ba1 47.9(2) . . ?
O35 Mn1 Ba1 47.5(2) . . ?
O55 Mn1 Ba1 48.3(2) . . ?
S51 Mn1 Ba1 116.10(11) . . ?
S31 Mn1 Ba1 120.94(11) . . ?
S11 Mn1 Ba1 118.50(11) . . ?
C2 S1 Mn2 97.5(4) . . ?
C2A S1A Mn1A 96.8(5) . . ?
O55A Mn2A O15A 79.0(3) . . ?
O55A Mn2A O35A 81.0(3) . . ?
O15A Mn2A O35A 79.9(3) . . ?
O55A Mn2A S31A 102.6(2) . . ?
O15A Mn2A S31A 162.9(3) . . ?
O35A Mn2A S31A 83.5(2) . . ?
O55A Mn2A S51A 83.2(3) . . ?
O15A Mn2A S51A 103.6(3) . . ?
O35A Mn2A S51A 162.9(3) . . ?
S31A Mn2A S51A 93.47(14) . . ?
O55A Mn2A S11A 161.7(3) . . ?
O15A Mn2A S11A 86.0(2) . . ?
O35A Mn2A S11A 106.6(3) . . ?
S31A Mn2A S11A 94.80(15) . . ?
S51A Mn2A S11A 90.39(13) . . ?
O55A Mn2A Ba1A 47.4(2) . . ?
O15A Mn2A Ba1A 49.1(2) . . ?
O35A Mn2A Ba1A 47.3(2) . . ?
S31A Mn2A Ba1A 119.92(10) . . ?
S51A Mn2A Ba1A 123.00(12) . . ?
S11A Mn2A Ba1A 126.64(11) . . ?
O25 Mn2 O5 82.5(3) . . ?
O25 Mn2 O45 80.8(3) . . ?
O5 Mn2 O45 80.1(3) . . ?
O25 Mn2 S21 81.2(2) . . ?
O5 Mn2 S21 102.4(2) . . ?
O45 Mn2 S21 161.3(2) . . ?
O25 Mn2 S1 165.5(3) . . ?
O5 Mn2 S1 83.6(2) . . ?
O45 Mn2 S1 100.6(2) . . ?
S21 Mn2 S1 98.05(13) . . ?
O25 Mn2 S41 96.3(3) . . ?
O5 Mn2 S41 162.2(2) . . ?
O45 Mn2 S41 82.2(3) . . ?
S21 Mn2 S41 94.89(14) . . ?
S1 Mn2 S41 98.15(14) . . ?
O25 Mn2 Ba1 47.7(2) . . ?
O5 Mn2 Ba1 49.26(19) . . ?
O45 Mn2 Ba1 49.1(2) . . ?
S21 Mn2 Ba1 118.97(11) . . ?
S1 Mn2 Ba1 123.19(11) . . ?
S41 Mn2 Ba1 117.92(10) . . ?
N6 C2 N3 114.1(12) . . ?
N6 C2 S1 120.5(10) . . ?
N3 C2 S1 125.1(10) . . ?
N6A C2A N3A 113.6(15) . . ?
N6A C2A S1A 121.0(12) . . ?
N3A C2A S1A 124.4(13) . . ?
C4 N3 C2 125.1(11) . . ?
C4A N3A C2A 121.5(12) . . ?
O5 C4 N3 125.7(12) . . ?
O5 C4 C61 119.6(10) . . ?
N3 C4 C61 114.6(10) . . ?
O5A C4A N3A 130.1(12) 1_565 . ?
O5A C4A C61A 116.3(12) 1_565 1_565 ?
N3A C4A C61A 113.5(11) . 1_565 ?
C4 O5 Mn2 134.7(8) . . ?
C4 O5 Ba1 127.2(7) . . ?
Mn2 O5 Ba1 95.4(3) . . ?
C4A O5A Mn1A 131.6(8) 1_545 1_545 ?
C4A O5A Ba1A 131.4(8) 1_545 . ?
Mn1A O5A Ba1A 95.9(3) 1_545 . ?
C2A N6A C7A 123.9(17) . . ?
C2A N6A C9A 121.0(13) . . ?
C7A N6A C9A 115.0(16) . . ?
C2 N6 C9 122.5(12) . . ?
C2 N6 C7 124.1(13) . . ?
C9 N6 C7 113.2(11) . . ?
C8A C7A N6A 114(2) . . ?
C8A C7A H7AA 108.7 . . ?
N6A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
N6A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
C8 C7 N6 106.7(14) . . ?
C8 C7 H7A 110.4 . . ?
N6 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
N6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O10 C8 C7 114.9(16) . . ?
O10 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
O10 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C7A C8A O10A 110(2) . . ?
C7A C8A H8AA 109.6 . . ?
O10A C8A H8AA 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
O10A C8A H8AB 109.6 . . ?
H8AA C8A H8AB 108.2 . . ?
N6 C9 C10 107.5(13) . . ?
N6 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
N6 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10A C9A N6A 107.3(16) . . ?
C10A C9A H9AA 110.3 . . ?
N6A C9A H9AA 110.3 . . ?
C10A C9A H9AB 110.3 . . ?
N6A C9A H9AB 110.3 . . ?
H9AA C9A H9AB 108.5 . . ?
C8 O10 C10 109.0(13) . . ?
C10A O10A C8A 111(2) . . ?
O10 C10 C9 109.6(16) . . ?
O10 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O10 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O10A C10A C9A 117(2) . . ?
O10A C10A H10C 108.0 . . ?
C9A C10A H10C 108.0 . . ?
O10A C10A H10D 108.0 . . ?
C9A C10A H10D 108.0 . . ?
H10C C10A H10D 107.3 . . ?
C12A S11A Mn2A 92.6(5) . . ?
C12 S11 Mn1 94.0(5) . . ?
N16A C12A N13A 118.2(12) . . ?
N16A C12A S11A 121.4(11) . . ?
N13A C12A S11A 120.2(10) . . ?
N13 C12 N16 115.1(12) . . ?
N13 C12 S11 126.8(11) . . ?
N16 C12 S11 117.9(10) . . ?
C14A N13A C12A 126.4(11) . . ?
C14 N13 C12 124.1(11) . . ?
O15 C14 N13 128.5(11) . . ?
O15 C14 C65 115.5(12) . . ?
N13 C14 C65 115.7(11) . . ?
O15A C14A N13A 127.9(12) . . ?
O15A C14A C65A 116.8(10) . . ?
N13A C14A C65A 115.3(11) . . ?
C14 O15 Mn1 131.0(8) . . ?
C14 O15 Ba1 131.4(8) . . ?
Mn1 O15 Ba1 97.5(3) . . ?
C14A O15A Mn2A 128.2(8) . . ?
C14A O15A Ba1A 131.4(7) . . ?
Mn2A O15A Ba1A 95.8(3) . . ?
C12A N16A C19A 122.4(11) . . ?
C12A N16A C17A 124.5(12) . . ?
C19A N16A C17A 113.0(10) . . ?
C12 N16 C17 126.3(13) . . ?
C12 N16 C19 120.5(12) . . ?
C17 N16 C19 112.3(14) . . ?
N16A C17A C18A 110.6(13) . . ?
N16A C17A H17A 109.5 . . ?
C18A C17A H17A 109.5 . . ?
N16A C17A H17B 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 108.1 . . ?
N16 C17 C18 108.6(15) . . ?
N16 C17 H17C 110.0 . . ?
C18 C17 H17C 110.0 . . ?
N16 C17 H17D 110.0 . . ?
C18 C17 H17D 110.0 . . ?
H17C C17 H17D 108.4 . . ?
O20 C18 C17 111(2) . . ?
O20 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
O20 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O20A C18A C17A 111.0(12) . . ?
O20A C18A H18C 109.4 . . ?
C17A C18A H18C 109.4 . . ?
O20A C18A H18D 109.4 . . ?
C17A C18A H18D 109.4 . . ?
H18C C18A H18D 108.0 . . ?
C20 C19 N16 113.8(19) . . ?
C20 C19 H19A 108.8 . . ?
N16 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
N16 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20A C19A N16A 109.6(11) . . ?
C20A C19A H19C 109.7 . . ?
N16A C19A H19C 109.7 . . ?
C20A C19A H19D 109.7 . . ?
N16A C19A H19D 109.7 . . ?
H19C C19A H19D 108.2 . . ?
C18 O20 C20 109.8(15) . . ?
C18A O20A C20A 112.1(10) . . ?
C18A O20A Ba1 120.4(8) . . ?
C20A O20A Ba1 126.4(8) . . ?
C19 C20 O20 113.2(16) . . ?
C19 C20 H20A 108.9 . . ?
O20 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
O20 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
O20A C20A C19A 113.3(13) . . ?
O20A C20A H20C 108.9 . . ?
C19A C20A H20C 108.9 . . ?
O20A C20A H20D 108.9 . . ?
C19A C20A H20D 108.9 . . ?
H20C C20A H20D 107.7 . . ?
C22 S21 Mn2 95.1(4) . . ?
C22A S21A Mn1A 94.5(4) . . ?
N26A C22A N23A 114.6(10) . . ?
N26A C22A S21A 122.6(10) . . ?
N23A C22A S21A 122.8(9) . . ?
N23 C22 N26 112.3(10) . . ?
N23 C22 S21 128.6(10) . . ?
N26 C22 S21 118.9(8) . . ?
C24 N23 C22 122.3(10) . . ?
C24A N23A C22A 123.3(10) . . ?
O25 C24 N23 129.5(11) . . ?
O25 C24 C71 114.3(10) . . ?
N23 C24 C71 116.1(10) . . ?
O25A C24A N23A 128.1(13) . . ?
O25A C24A C71A 118.3(11) . . ?
N23A C24A C71A 113.6(11) . . ?
C24A O25A Mn1A 132.6(8) . . ?
C24A O25A Ba1A 128.7(8) . 1_565 ?
Mn1A O25A Ba1A 98.1(3) . 1_565 ?
C24 O25 Mn2 130.1(8) . . ?
C24 O25 Ba1 132.8(7) . . ?
Mn2 O25 Ba1 97.1(3) . . ?
C22A N26A C27A 123.2(11) . . ?
C22A N26A C29A 122.9(11) . . ?
C27A N26A C29A 113.9(10) . . ?
C22 N26 C29 122.9(10) . . ?
C22 N26 C27 122.9(10) . . ?
C29 N26 C27 114.1(11) . . ?
N26A C27A C28A 109.5(12) . . ?
N26A C27A H27A 109.8 . . ?
C28A C27A H27A 109.8 . . ?
N26A C27A H27B 109.8 . . ?
C28A C27A H27B 109.8 . . ?
H27A C27A H27B 108.2 . . ?
N26 C27 C28 109.2(11) . . ?
N26 C27 H27C 109.8 . . ?
C28 C27 H27C 109.8 . . ?
N26 C27 H27D 109.8 . . ?
C28 C27 H27D 109.8 . . ?
H27C C27 H27D 108.3 . . ?
O30A C28A C27A 110.6(12) . . ?
O30A C28A H28A 109.5 . . ?
C27A C28A H28A 109.5 . . ?
O30A C28A H28B 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 108.1 . . ?
O30 C28 C27 109.8(12) . . ?
O30 C28 H28C 109.7 . . ?
C27 C28 H28C 109.7 . . ?
O30 C28 H28D 109.7 . . ?
C27 C28 H28D 109.7 . . ?
H28C C28 H28D 108.2 . . ?
N26 C29 C30 110.4(13) . . ?
N26 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
N26 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30A C29A N26A 108.1(12) . . ?
C30A C29A H29C 110.1 . . ?
N26A C29A H29C 110.1 . . ?
C30A C29A H29D 110.1 . . ?
N26A C29A H29D 110.1 . . ?
H29C C29A H29D 108.4 . . ?
C30 O30 C28 111.0(12) . . ?
C30A O30A C28A 108.9(10) . . ?
C30A O30A Ba1 134.1(7) . . ?
C28A O30A Ba1 115.4(8) . . ?
O30A C30A C29A 112.5(12) . . ?
O30A C30A H30A 109.1 . . ?
C29A C30A H30A 109.1 . . ?
O30A C30A H30B 109.1 . . ?
C29A C30A H30B 109.1 . . ?
H30A C30A H30B 107.8 . . ?
O30 C30 C29 113.4(14) . . ?
O30 C30 H30C 108.9 . . ?
C29 C30 H30C 108.9 . . ?
O30 C30 H30D 108.9 . . ?
C29 C30 H30D 108.9 . . ?
H30C C30 H30D 107.7 . . ?
C32 S31 Mn1 89.2(4) . . ?
C32A S31A Mn2A 94.8(5) . . ?
N36 C32 N33 116.7(12) . . ?
N36 C32 S31 121.2(10) . . ?
N33 C32 S31 122.0(11) . . ?
N36A C32A N33A 117.6(14) . . ?
N36A C32A S31A 119.8(12) . . ?
N33A C32A S31A 122.5(13) . . ?
C34A N33A C32A 123.5(12) 1_545 . ?
C34 N33 C32 122.7(11) . . ?
O35A C34A N33A 129.0(12) 1_565 1_565 ?
O35A C34A C75A 116.9(12) 1_565 . ?
N33A C34A C75A 114.1(11) 1_565 . ?
O35 C34 N33 127.5(12) . . ?
O35 C34 C75 116.7(10) . . ?
N33 C34 C75 115.6(11) . . ?
C34 O35 Mn1 129.5(7) . . ?
C34 O35 Ba1 131.4(7) . . ?
Mn1 O35 Ba1 97.8(3) . . ?
C34A O35A Mn2A 130.5(8) 1_545 . ?
C34A O35A Ba1A 128.4(8) 1_545 . ?
Mn2A O35A Ba1A 97.0(3) . . ?
C32A N36A C37A 129.2(15) . . ?
C32A N36A C39A 119.6(14) . . ?
C37A N36A C39A 109.9(15) . . ?
C32 N36 C37 124.7(12) . . ?
C32 N36 C39 122.2(11) . . ?
C37 N36 C39 113.0(11) . . ?
N36 C37 C38 107.8(11) . . ?
N36 C37 H37A 110.1 . . ?
C38 C37 H37A 110.1 . . ?
N36 C37 H37B 110.1 . . ?
C38 C37 H37B 110.1 . . ?
H37A C37 H37B 108.5 . . ?
C38A C37A N36A 114.9(17) . . ?
C38A C37A H37C 108.5 . . ?
N36A C37A H37C 108.5 . . ?
C38A C37A H37D 108.5 . . ?
N36A C37A H37D 108.5 . . ?
H37C C37A H37D 107.5 . . ?
O40A C38A C37A 113.3(18) . . ?
O40A C38A H38A 108.9 . . ?
C37A C38A H38A 108.9 . . ?
O40A C38A H38B 108.9 . . ?
C37A C38A H38B 108.9 . . ?
H38A C38A H38B 107.7 . . ?
O40 C38 C37 112.5(11) . . ?
O40 C38 H38C 109.1 . . ?
C37 C38 H38C 109.1 . . ?
O40 C38 H38D 109.1 . . ?
C37 C38 H38D 109.1 . . ?
H38C C38 H38D 107.8 . . ?
N36 C39 C40 110.2(11) . . ?
N36 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
N36 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40A C39A N36A 108.6(16) . . ?
C40A C39A H39C 110.0 . . ?
N36A C39A H39C 110.0 . . ?
C40A C39A H39D 110.0 . . ?
N36A C39A H39D 110.0 . . ?
H39C C39A H39D 108.4 . . ?
C38 O40 C40 110.7(11) . . ?
C38A O40A C40A 114.1(16) . . ?
O40A C40A C39A 113.5(18) . . ?
O40A C40A H40A 108.9 . . ?
C39A C40A H40A 108.9 . . ?
O40A C40A H40B 108.9 . . ?
C39A C40A H40B 108.9 . . ?
H40A C40A H40B 107.7 . . ?
O40 C40 C39 112.8(11) . . ?
O40 C40 H40C 109.0 . . ?
C39 C40 H40C 109.0 . . ?
O40 C40 H40D 109.0 . . ?
C39 C40 H40D 109.0 . . ?
H40C C40 H40D 107.8 . . ?
C42 S41 Mn2 99.8(5) . . ?
C42A S41A Mn1A 104.3(5) . . ?
N46 C42 N43 115.6(13) . . ?
N46 C42 S41 118.3(11) . . ?
N43 C42 S41 126.0(11) . . ?
N46A C42A N43A 113.2(13) . . ?
N46A C42A S41A 120.9(11) . . ?
N43A C42A S41A 125.2(11) . . ?
C44 N43 C42 125.5(13) . . ?
C44A N43A C42A 124.4(13) . . ?
O45 C44 N43 128.3(12) . . ?
O45 C44 C81 116.1(12) . . ?
N43 C44 C81 115.6(12) . . ?
O45A C44A N43A 129.2(13) 1_565 . ?
O45A C44A C81A 116.2(12) 1_565 . ?
N43A C44A C81A 114.5(12) . . ?
C44A O45A Mn1A 131.4(8) 1_545 1_545 ?
C44A O45A Ba1A 127.4(8) 1_545 . ?
Mn1A O45A Ba1A 95.9(3) 1_545 . ?
C44 O45 Mn2 134.2(8) . . ?
C44 O45 Ba1 127.8(8) . . ?
Mn2 O45 Ba1 95.3(3) . . ?
C42A N46A C47A 124.9(14) . . ?
C42A N46A C49A 120.9(13) . . ?
C47A N46A C49A 112.9(14) . . ?
C42 N46 C47 125.5(14) . . ?
C42 N46 C49 123.4(13) . . ?
C47 N46 C49 110.7(14) . . ?
C48A C47A N46A 112.8(15) . . ?
C48A C47A H47A 109.0 . . ?
N46A C47A H47A 109.0 . . ?
C48A C47A H47B 109.0 . . ?
N46A C47A H47B 109.0 . . ?
H47A C47A H47B 107.8 . . ?
N46 C47 C48 111.7(14) . . ?
N46 C47 H47C 109.3 . . ?
C48 C47 H47C 109.3 . . ?
N46 C47 H47D 109.3 . . ?
C48 C47 H47D 109.3 . . ?
H47C C47 H47D 107.9 . . ?
O50A C48A C47A 117.5(16) . . ?
O50A C48A H48A 107.9 . . ?
C47A C48A H48A 107.9 . . ?
O50A C48A H48B 107.9 . . ?
C47A C48A H48B 107.9 . . ?
H48A C48A H48B 107.2 . . ?
O50 C48 C47 114.9(14) . . ?
O50 C48 H48C 108.5 . . ?
C47 C48 H48C 108.5 . . ?
O50 C48 H48D 108.5 . . ?
C47 C48 H48D 108.5 . . ?
H48C C48 H48D 107.5 . . ?
C50A C49A N46A 110.3(15) . . ?
C50A C49A H49A 109.6 . . ?
N46A C49A H49A 109.6 . . ?
C50A C49A H49B 109.6 . . ?
N46A C49A H49B 109.6 . . ?
H49A C49A H49B 108.1 . . ?
N46 C49 C50 111.6(14) . . ?
N46 C49 H49C 109.3 . . ?
C50 C49 H49C 109.3 . . ?
N46 C49 H49D 109.3 . . ?
C50 C49 H49D 109.3 . . ?
H49C C49 H49D 108.0 . . ?
C48 O50 C50 109.6(14) . . ?
C48A O50A C50A 107.9(16) . . ?
C49A C50A O50A 119.0(16) . . ?
C49A C50A H50A 107.6 . . ?
O50A C50A H50A 107.6 . . ?
C49A C50A H50B 107.6 . . ?
O50A C50A H50B 107.6 . . ?
H50A C50A H50B 107.0 . . ?
O50 C50 C49 110.3(15) . . ?
O50 C50 H50C 109.6 . . ?
C49 C50 H50C 109.6 . . ?
O50 C50 H50D 109.6 . . ?
C49 C50 H50D 109.6 . . ?
H50C C50 H50D 108.1 . . ?
C52 S51 Mn1 94.5(5) . . ?
C52A S51A Mn2A 95.5(5) . . ?
N56 C52 N53 113.6(14) . . ?
N56 C52 S51 117.7(12) . . ?
N53 C52 S51 126.5(10) . . ?
N56A C52A N53A 114.7(13) . . ?
N56A C52A S51A 121.4(12) . . ?
N53A C52A S51A 123.6(10) . . ?
C54 N53 C52 120.2(13) . . ?
C52A N53A C54A 123.9(12) . . ?
O55 C54 N53 130.2(13) . . ?
O55 C54 C85 116.9(11) . . ?
N53 C54 C85 112.8(12) . . ?
O55A C54A N53A 126.9(13) . . ?
O55A C54A C85A 118.7(12) . . ?
N53A C54A C85A 114.3(12) . . ?
C54 O55 Mn1 131.8(8) . . ?
C54 O55 Ba1 128.1(8) . . ?
Mn1 O55 Ba1 96.3(3) . . ?
C54A O55A Mn2A 131.9(8) . . ?
C54A O55A Ba1A 128.0(8) . . ?
Mn2A O55A Ba1A 98.0(3) . . ?
C52 N56 C59 121.3(15) . . ?
C52 N56 C57 125.6(16) . . ?
C59 N56 C57 113.0(14) . . ?
C52A N56A C59A 123.8(14) . . ?
C52A N56A C57A 122.6(14) . . ?
C59A N56A C57A 113.2(13) . . ?
C58A C57A N56A 111.2(17) . . ?
C58A C57A H57A 109.4 . . ?
N56A C57A H57A 109.4 . . ?
C58A C57A H57B 109.4 . . ?
N56A C57A H57B 109.4 . . ?
H57A C57A H57B 108.0 . . ?
C58 C57 N56 114.8(18) . . ?
C58 C57 H57C 108.6 . . ?
N56 C57 H57C 108.6 . . ?
C58 C57 H57D 108.6 . . ?
N56 C57 H57D 108.6 . . ?
H57C C57 H57D 107.5 . . ?
C57 C58 O60 119(2) . . ?
C57 C58 H58A 107.5 . . ?
O60 C58 H58A 107.5 . . ?
C57 C58 H58B 107.5 . . ?
O60 C58 H58B 107.5 . . ?
H58A C58 H58B 107.0 . . ?
O60A C58A C57A 125(2) . . ?
O60A C58A H58C 106.1 . . ?
C57A C58A H58C 106.1 . . ?
O60A C58A H58D 106.1 . . ?
C57A C58A H58D 106.1 . . ?
H58C C58A H58D 106.3 . . ?
C60 C59 N56 117(2) . . ?
C60 C59 H59A 108.0 . . ?
N56 C59 H59A 108.0 . . ?
C60 C59 H59B 108.0 . . ?
N56 C59 H59B 108.0 . . ?
H59A C59 H59B 107.2 . . ?
C60A C59A N56A 117.4(18) . . ?
C60A C59A H59C 108.0 . . ?
N56A C59A H59C 108.0 . . ?
C60A C59A H59D 108.0 . . ?
N56A C59A H59D 108.0 . . ?
H59C C59A H59D 107.2 . . ?
C58 O60 C60 112.1(14) . . ?
C58A O60A C60A 111.5(15) . . ?
C59A C60A O60A 118.0(19) . . ?
C59A C60A H60A 107.8 . . ?
O60A C60A H60A 107.8 . . ?
C59A C60A H60B 107.8 . . ?
O60A C60A H60B 107.8 . . ?
H60A C60A H60B 107.1 . . ?
C59 C60 O60 116.6(18) . . ?
C59 C60 H60C 108.1 . . ?
O60 C60 H60C 108.1 . . ?
C59 C60 H60D 108.1 . . ?
O60 C60 H60D 108.1 . . ?
H60C C60 H60D 107.3 . . ?
N66 C61 C62 120.7(12) . . ?
N66 C61 C4 115.8(10) . . ?
C62 C61 C4 123.5(11) . . ?
N66A C61A C62A 125.9(12) . . ?
N66A C61A C4A 115.7(10) . 1_545 ?
C62A C61A C4A 118.4(12) . 1_545 ?
C61 C62 C63 122.1(12) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C63A C62A C61A 115.2(14) . . ?
C63A C62A H62A 122.4 . . ?
C61A C62A H62A 122.4 . . ?
C64 C63 C62 116.3(12) . . ?
C64 C63 H63 121.8 . . ?
C62 C63 H63 121.8 . . ?
C62A C63A C64A 121.5(13) . . ?
C62A C63A H63A 119.3 . . ?
C64A C63A H63A 119.3 . . ?
C63 C64 C65 120.9(13) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C65A C64A C63A 117.4(12) . . ?
C65A C64A H64A 121.3 . . ?
C63A C64A H64A 121.3 . . ?
N66A C65A C64A 124.0(12) . . ?
N66A C65A C14A 115.4(10) . . ?
C64A C65A C14A 120.3(11) . . ?
N66 C65 C64 122.4(11) . . ?
N66 C65 C14 115.5(10) . . ?
C64 C65 C14 122.0(12) . . ?
C61A N66A C65A 115.9(10) . . ?
C61A N66A Ba1A 122.0(7) . . ?
C65A N66A Ba1A 122.1(8) . . ?
C65 N66 C61 117.5(10) . . ?
C65 N66 Ba1 121.0(7) . . ?
C61 N66 Ba1 119.8(8) . . ?
N76 C71 C72 121.8(11) . . ?
N76 C71 C24 116.4(10) . . ?
C72 C71 C24 121.8(11) . . ?
C72A C71A N76A 121.9(13) . . ?
C72A C71A C24A 122.8(12) . . ?
N76A C71A C24A 115.3(11) . . ?
C73 C72 C71 120.6(12) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C71A C72A C73A 120.6(13) . . ?
C71A C72A H72A 119.7 . . ?
C73A C72A H72A 119.7 . . ?
C72A C73A C74A 118.8(13) . . ?
C72A C73A H73A 120.6 . . ?
C74A C73A H73A 120.6 . . ?
C72 C73 C74 117.0(11) . . ?
C72 C73 H73 121.5 . . ?
C74 C73 H73 121.5 . . ?
C75 C74 C73 119.7(11) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C73A C74A C75A 117.5(13) . . ?
C73A C74A H74A 121.2 . . ?
C75A C74A H74A 121.2 . . ?
N76A C75A C74A 122.5(12) . . ?
N76A C75A C34A 116.8(11) . . ?
C74A C75A C34A 120.6(13) . . ?
C74 C75 N76 122.8(11) . . ?
C74 C75 C34 122.2(10) . . ?
N76 C75 C34 115.0(10) . . ?
C75A N76A C71A 118.3(11) . . ?
C75A N76A Ba1A 121.0(8) . 1_565 ?
C71A N76A Ba1A 120.6(9) . 1_565 ?
C71 N76 C75 117.9(10) . . ?
C71 N76 Ba1 120.2(7) . . ?
C75 N76 Ba1 120.7(7) . . ?
N86A C81A C82A 126.1(13) 1_565 . ?
N86A C81A C44A 116.6(12) 1_565 . ?
C82A C81A C44A 117.2(13) . . ?
N86 C81 C82 122.1(11) . . ?
N86 C81 C44 117.9(12) . . ?
C82 C81 C44 120.0(12) . . ?
C83A C82A C81A 118.0(15) . . ?
C83A C82A H82A 121.0 . . ?
C81A C82A H82A 121.0 . . ?
C83 C82 C81 119.9(13) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 116.7(13) . . ?
C82 C83 H83 121.7 . . ?
C84 C83 H83 121.7 . . ?
C82A C83A C84A 119.0(14) . . ?
C82A C83A H83A 120.5 . . ?
C84A C83A H83A 120.5 . . ?
C85 C84 C83 120.9(13) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C85A C84A C83A 119.6(13) 1_565 . ?
C85A C84A H84A 120.2 1_565 . ?
C83A C84A H84A 120.2 . . ?
N86 C85 C84 121.2(13) . . ?
N86 C85 C54 115.6(11) . . ?
C84 C85 C54 123.2(12) . . ?
N86A C85A C84A 121.9(13) . 1_545 ?
N86A C85A C54A 114.3(11) . . ?
C84A C85A C54A 123.8(12) 1_545 . ?
C81 N86 C85 119.1(11) . . ?
C81 N86 Ba1 120.3(8) . . ?
C85 N86 Ba1 120.5(8) . . ?
C81A N86A C85A 115.3(11) 1_545 . ?
C81A N86A Ba1A 121.2(8) 1_545 . ?
C85A N86A Ba1A 121.8(9) . . ?
C92 O91 Ba1 131.5(12) . . ?
C92 O91 H91 114.2 . . ?
Ba1 O91 H91 114.2 . . ?
C92A O91A Ba1A 136.5(12) . . ?
C92A O91A H91A 111.7 . . ?
Ba1A O91A H91A 111.7 . . ?
O91A C92A H92A 109.5 . . ?
O91A C92A H92B 109.5 . . ?
H92A C92A H92B 109.5 . . ?
O91A C92A H92C 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
O91 C92 H92D 109.5 . . ?
O91 C92 H92E 109.5 . . ?
H92D C92 H92E 109.5 . . ?
O91 C92 H92F 109.5 . . ?
H92D C92 H92F 109.5 . . ?
H92E C92 H92F 109.5 . . ?
Cl99 C97 Cl98 98(2) . . ?
Cl99 C97 H97A 112.1 . . ?
Cl98 C97 H97A 112.1 . . ?
Cl99 C97 H97B 112.1 . . ?
Cl98 C97 H97B 112.1 . . ?
H97A C97 H97B 109.8 . . ?
Cl95 C95 Cl94 115(2) . . ?
Cl95 C95 H95A 108.6 . . ?
Cl94 C95 H95A 108.6 . . ?
Cl95 C95 H95B 108.6 . . ?
Cl94 C95 H95B 108.6 . . ?
H95A C95 H95B 107.6 . . ?
Cl93 C94 Cl92 109.6(10) . . ?
Cl93 C94 H94A 109.7 . . ?
Cl92 C94 H94A 109.7 . . ?
Cl93 C94 H94B 109.7 . . ?
Cl92 C94 H94B 109.7 . . ?
H94A C94 H94B 108.2 . . ?
Cl90 C93 Cl91 113(2) . . ?
Cl90 C93 H93A 108.9 . . ?
Cl91 C93 H93A 108.9 . . ?
Cl90 C93 H93B 108.9 . . ?
Cl91 C93 H93B 108.9 . . ?
H93A C93 H93B 107.8 . . ?
Cl97 C96 Cl96 110.4(13) . . ?
Cl97 C96 H96A 109.6 . . ?
Cl96 C96 H96A 109.6 . . ?
Cl97 C96 H96B 109.6 . . ?
Cl96 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?

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
Mn2 S1 C2 N6 -126.2(10) . . . . ?
Mn2 S1 C2 N3 61.2(11) . . . . ?
Mn1A S1A C2A N6A 127.0(11) . . . . ?
Mn1A S1A C2A N3A -64.9(12) . . . . ?
N6 C2 N3 C4 150.3(12) . . . . ?
S1 C2 N3 C4 -36.6(18) . . . . ?
N6A C2A N3A C4A -151.4(14) . . . . ?
S1A C2A N3A C4A 40(2) . . . . ?
C2 N3 C4 O5 -13(2) . . . . ?
C2 N3 C4 C61 169.9(12) . . . . ?
C2A N3A C4A O5A 17(3) . . . 1_565 ?
C2A N3A C4A C61A -165.0(14) . . . 1_565 ?
N3 C4 O5 Mn2 14.3(19) . . . . ?
C61 C4 O5 Mn2 -169.2(9) . . . . ?
N3 C4 O5 Ba1 170.4(9) . . . . ?
C61 C4 O5 Ba1 -13.1(16) . . . . ?
N3A C2A N6A C7A -176.2(16) . . . . ?
S1A C2A N6A C7A -7(2) . . . . ?
N3A C2A N6A C9A 8(2) . . . . ?
S1A C2A N6A C9A 177.2(12) . . . . ?
N3 C2 N6 C9 -8.3(19) . . . . ?
S1 C2 N6 C9 178.3(12) . . . . ?
N3 C2 N6 C7 177.1(12) . . . . ?
S1 C2 N6 C7 3.7(19) . . . . ?
C2A N6A C7A C8A -125(2) . . . . ?
C9A N6A C7A C8A 51(3) . . . . ?
C2 N6 C7 C8 118.4(16) . . . . ?
C9 N6 C7 C8 -56.7(18) . . . . ?
N6 C7 C8 O10 58(2) . . . . ?
N6A C7A C8A O10A -54(3) . . . . ?
C2 N6 C9 C10 -117.3(15) . . . . ?
C7 N6 C9 C10 57.8(17) . . . . ?
C2A N6A C9A C10A 131.1(17) . . . . ?
C7A N6A C9A C10A -45(2) . . . . ?
C7 C8 O10 C10 -61(2) . . . . ?
C7A C8A O10A C10A 55(3) . . . . ?
C8 O10 C10 C9 59(2) . . . . ?
N6 C9 C10 O10 -57.8(18) . . . . ?
C8A O10A C10A C9A -57(3) . . . . ?
N6A C9A C10A O10A 50(3) . . . . ?
Mn2A S11A C12A N16A 114.4(11) . . . . ?
Mn2A S11A C12A N13A -69.4(11) . . . . ?
Mn1 S11 C12 N13 61.5(13) . . . . ?
Mn1 S11 C12 N16 -123.0(12) . . . . ?
N16A C12A N13A C14A -134.9(15) . . . . ?
S11A C12A N13A C14A 49(2) . . . . ?
N16 C12 N13 C14 156.0(14) . . . . ?
S11 C12 N13 C14 -28(2) . . . . ?
C12 N13 C14 O15 -13(2) . . . . ?
C12 N13 C14 C65 173.1(12) . . . . ?
C12A N13A C14A O15A 14(2) . . . . ?
C12A N13A C14A C65A -169.5(13) . . . . ?
N13 C14 O15 Mn1 -7(2) . . . . ?
C65 C14 O15 Mn1 166.1(8) . . . . ?
N13 C14 O15 Ba1 176.2(10) . . . . ?
C65 C14 O15 Ba1 -10.3(16) . . . . ?
N13A C14A O15A Mn2A -24.2(19) . . . . ?
C65A C14A O15A Mn2A 159.1(9) . . . . ?
N13A C14A O15A Ba1A -174.2(10) . . . . ?
C65A C14A O15A Ba1A 9.1(16) . . . . ?
N13A C12A N16A C19A 5(2) . . . . ?
S11A C12A N16A C19A -178.3(10) . . . . ?
N13A C12A N16A C17A -169.8(12) . . . . ?
S11A C12A N16A C17A 6.6(19) . . . . ?
N13 C12 N16 C17 178.9(16) . . . . ?
S11 C12 N16 C17 3(2) . . . . ?
N13 C12 N16 C19 -13(2) . . . . ?
S11 C12 N16 C19 170.8(14) . . . . ?
C12A N16A C17A C18A -132.7(14) . . . . ?
C19A N16A C17A C18A 51.8(14) . . . . ?
C12 N16 C17 C18 -135(2) . . . . ?
C19 N16 C17 C18 57(2) . . . . ?
N16 C17 C18 O20 -61(2) . . . . ?
N16A C17A C18A O20A -52.1(15) . . . . ?
C12 N16 C19 C20 138.5(18) . . . . ?
C17 N16 C19 C20 -52(2) . . . . ?
C12A N16A C19A C20A 131.2(14) . . . . ?
C17A N16A C19A C20A -53.1(15) . . . . ?
C17 C18 O20 C20 57(2) . . . . ?
C17A C18A O20A C20A 55.1(16) . . . . ?
C17A C18A O20A Ba1 -136.2(9) . . . . ?
N16 C19 C20 O20 48(3) . . . . ?
C18 O20 C20 C19 -51(3) . . . . ?
C18A O20A C20A C19A -58.4(15) . . . . ?
Ba1 O20A C20A C19A 133.7(10) . . . . ?
N16A C19A C20A O20A 55.5(15) . . . . ?
Mn1A S21A C22A N26A 114.6(10) . . . . ?
Mn1A S21A C22A N23A -67.9(10) . . . . ?
Mn2 S21 C22 N23 61.7(12) . . . . ?
Mn2 S21 C22 N26 -124.4(10) . . . . ?
N26 C22 N23 C24 157.1(13) . . . . ?
S21 C22 N23 C24 -29(2) . . . . ?
N26A C22A N23A C24A -134.7(12) . . . . ?
S21A C22A N23A C24A 47.6(17) . . . . ?
C22 N23 C24 O25 -15(2) . . . . ?
C22 N23 C24 C71 169.6(12) . . . . ?
C22A N23A C24A O25A 12(2) . . . . ?
C22A N23A C24A C71A -169.6(11) . . . . ?
N23A C24A O25A Mn1A -23(2) . . . . ?
C71A C24A O25A Mn1A 159.3(8) . . . . ?
N23A C24A O25A Ba1A 168.4(9) . . . 1_565 ?
C71A C24A O25A Ba1A -9.7(16) . . . 1_565 ?
N23 C24 O25 Mn2 -3(2) . . . . ?
C71 C24 O25 Mn2 172.5(8) . . . . ?
N23 C24 O25 Ba1 174.8(11) . . . . ?
C71 C24 O25 Ba1 -9.4(18) . . . . ?
N23A C22A N26A C27A -176.0(12) . . . . ?
S21A C22A N26A C27A 1.6(18) . . . . ?
N23A C22A N26A C29A 3.6(17) . . . . ?
S21A C22A N26A C29A -178.8(10) . . . . ?
N23 C22 N26 C29 -0.5(18) . . . . ?
S21 C22 N26 C29 -175.3(11) . . . . ?
N23 C22 N26 C27 -176.5(12) . . . . ?
S21 C22 N26 C27 8.7(18) . . . . ?
C22A N26A C27A C28A -127.8(13) . . . . ?
C29A N26A C27A C28A 52.5(15) . . . . ?
C22 N26 C27 C28 123.8(14) . . . . ?
C29 N26 C27 C28 -52.5(16) . . . . ?
N26A C27A C28A O30A -56.3(14) . . . . ?
N26 C27 C28 O30 55.1(15) . . . . ?
C22 N26 C29 C30 -125.2(15) . . . . ?
C27 N26 C29 C30 51.1(18) . . . . ?
C22A N26A C29A C30A 128.1(13) . . . . ?
C27A N26A C29A C30A -52.3(15) . . . . ?
C27 C28 O30 C30 -59.0(17) . . . . ?
C27A C28A O30A C30A 61.1(14) . . . . ?
C27A C28A O30A Ba1 -131.3(9) . . . . ?
C28A O30A C30A C29A -62.9(15) . . . . ?
Ba1 O30A C30A C29A 132.8(9) . . . . ?
N26A C29A C30A O30A 56.8(15) . . . . ?
C28 O30 C30 C29 59(2) . . . . ?
N26 C29 C30 O30 -54(2) . . . . ?
Mn1 S31 C32 N36 -108.9(10) . . . . ?
Mn1 S31 C32 N33 74.5(9) . . . . ?
Mn2A S31A C32A N36A 114.8(12) . . . . ?
Mn2A S31A C32A N33A -68.8(12) . . . . ?
N36A C32A N33A C34A -139.9(15) . . . 1_545 ?
S31A C32A N33A C34A 43.6(19) . . . 1_545 ?
N36 C32 N33 C34 139.4(14) . . . . ?
S31 C32 N33 C34 -43.9(17) . . . . ?
C32 N33 C34 O35 -18(2) . . . . ?
C32 N33 C34 C75 166.6(12) . . . . ?
N33 C34 O35 Mn1 15(2) . . . . ?
C75 C34 O35 Mn1 -169.9(9) . . . . ?
N33 C34 O35 Ba1 178.5(11) . . . . ?
C75 C34 O35 Ba1 -5.9(18) . . . . ?
N33A C32A N36A C37A 175.1(16) . . . . ?
S31A C32A N36A C37A -8(3) . . . . ?
N33A C32A N36A C39A 10(2) . . . . ?
S31A C32A N36A C39A -173.6(12) . . . . ?
N33 C32 N36 C37 174.0(11) . . . . ?
S31 C32 N36 C37 -2.9(17) . . . . ?
N33 C32 N36 C39 -8.0(17) . . . . ?
S31 C32 N36 C39 175.2(9) . . . . ?
C32 N36 C37 C38 -127.3(13) . . . . ?
C39 N36 C37 C38 54.5(15) . . . . ?
C32A N36A C37A C38A 144(2) . . . . ?
C39A N36A C37A C38A -49(2) . . . . ?
N36A C37A C38A O40A 54(3) . . . . ?
N36 C37 C38 O40 -56.7(17) . . . . ?
C32 N36 C39 C40 127.7(13) . . . . ?
C37 N36 C39 C40 -54.0(15) . . . . ?
C32A N36A C39A C40A -145.8(17) . . . . ?
C37A N36A C39A C40A 46(2) . . . . ?
C37 C38 O40 C40 58.0(16) . . . . ?
C37A C38A O40A C40A -56(3) . . . . ?
C38A O40A C40A C39A 57(2) . . . . ?
N36A C39A C40A O40A -51(2) . . . . ?
C38 O40 C40 C39 -56.3(16) . . . . ?
N36 C39 C40 O40 53.5(17) . . . . ?
Mn2 S41 C42 N46 -129.9(11) . . . . ?
Mn2 S41 C42 N43 54.8(12) . . . . ?
Mn1A S41A C42A N46A 136.0(11) . . . . ?
Mn1A S41A C42A N43A -54.2(12) . . . . ?
N46 C42 N43 C44 156.2(13) . . . . ?
S41 C42 N43 C44 -28.3(19) . . . . ?
N46A C42A N43A C44A -154.2(13) . . . . ?
S41A C42A N43A C44A 35.4(18) . . . . ?
C42 N43 C44 O45 -13(2) . . . . ?
C42 N43 C44 C81 168.6(11) . . . . ?
C42A N43A C44A O45A 15(2) . . . 1_565 ?
C42A N43A C44A C81A -168.6(11) . . . . ?
N43 C44 O45 Mn2 4.4(18) . . . . ?
C81 C44 O45 Mn2 -176.9(7) . . . . ?
N43 C44 O45 Ba1 160.9(9) . . . . ?
C81 C44 O45 Ba1 -20.3(13) . . . . ?
N43A C42A N46A C47A -170.5(14) . . . . ?
S41A C42A N46A C47A 0(2) . . . . ?
N43A C42A N46A C49A -5(2) . . . . ?
S41A C42A N46A C49A 165.9(12) . . . . ?
N43 C42 N46 C47 176.4(14) . . . . ?
S41 C42 N46 C47 1(2) . . . . ?
N43 C42 N46 C49 5(2) . . . . ?
S41 C42 N46 C49 -171.1(13) . . . . ?
C42A N46A C47A C48A -152.1(17) . . . . ?
C49A N46A C47A C48A 41(2) . . . . ?
C42 N46 C47 C48 135.9(17) . . . . ?
C49 N46 C47 C48 -51(2) . . . . ?
N46A C47A C48A O50A -53(3) . . . . ?
N46 C47 C48 O50 54(2) . . . . ?
C42A N46A C49A C50A 153.7(17) . . . . ?
C47A N46A C49A C50A -39(2) . . . . ?
C42 N46 C49 C50 -132.5(17) . . . . ?
C47 N46 C49 C50 55(2) . . . . ?
C47 C48 O50 C50 -55(2) . . . . ?
C47A C48A O50A C50A 56(2) . . . . ?
N46A C49A C50A O50A 47(3) . . . . ?
C48A O50A C50A C49A -55(2) . . . . ?
C48 O50 C50 C49 56(2) . . . . ?
N46 C49 C50 O50 -57(2) . . . . ?
Mn1 S51 C52 N56 -130.3(14) . . . . ?
Mn1 S51 C52 N53 67.9(13) . . . . ?
Mn2A S51A C52A N56A 119.5(14) . . . . ?
Mn2A S51A C52A N53A -67.4(12) . . . . ?
N56 C52 N53 C54 156.6(14) . . . . ?
S51 C52 N53 C54 -41.0(19) . . . . ?
N56A C52A N53A C54A -145.4(15) . . . . ?
S51A C52A N53A C54A 41.0(18) . . . . ?
C52 N53 C54 O55 -11(2) . . . . ?
C52 N53 C54 C85 173.6(11) . . . . ?
C52A N53A C54A O55A 16(2) . . . . ?
C52A N53A C54A C85A -166.8(11) . . . . ?
N53 C54 O55 Mn1 7.6(19) . . . . ?
C85 C54 O55 Mn1 -177.0(7) . . . . ?
N53 C54 O55 Ba1 160.0(10) . . . . ?
C85 C54 O55 Ba1 -24.6(14) . . . . ?
N53A C54A O55A Mn2A -18.3(18) . . . . ?
C85A C54A O55A Mn2A 164.4(7) . . . . ?
N53A C54A O55A Ba1A -177.7(8) . . . . ?
C85A C54A O55A Ba1A 5.0(14) . . . . ?
N53 C52 N56 C59 -16(3) . . . . ?
S51 C52 N56 C59 179.5(16) . . . . ?
N53 C52 N56 C57 167.3(18) . . . . ?
S51 C52 N56 C57 3(3) . . . . ?
N53A C52A N56A C59A 11(3) . . . . ?
S51A C52A N56A C59A -174.9(16) . . . . ?
N53A C52A N56A C57A -175.8(17) . . . . ?
S51A C52A N56A C57A -2(3) . . . . ?
C52A N56A C57A C58A -142(2) . . . . ?
C59A N56A C57A C58A 31(3) . . . . ?
C52 N56 C57 C58 137(2) . . . . ?
C59 N56 C57 C58 -39(3) . . . . ?
N56 C57 C58 O60 45(3) . . . . ?
N56A C57A C58A O60A -39(3) . . . . ?
C52 N56 C59 C60 -139(2) . . . . ?
C57 N56 C59 C60 38(3) . . . . ?
C52A N56A C59A C60A 139(2) . . . . ?
C57A N56A C59A C60A -35(3) . . . . ?
C57 C58 O60 C60 -44(3) . . . . ?
C57A C58A O60A C60A 43(3) . . . . ?
N56A C59A C60A O60A 41(3) . . . . ?
C58A O60A C60A C59A -41(3) . . . . ?
N56 C59 C60 O60 -39(3) . . . . ?
C58 O60 C60 C59 40(3) . . . . ?
O5 C4 C61 N66 -2.5(18) . . . . ?
N3 C4 C61 N66 174.4(11) . . . . ?
O5 C4 C61 C62 177.2(12) . . . . ?
N3 C4 C61 C62 -6.0(19) . . . . ?
N66 C61 C62 C63 0(2) . . . . ?
C4 C61 C62 C63 -179.3(14) . . . . ?
N66A C61A C62A C63A -1(2) . . . . ?
C4A C61A C62A C63A 177.2(14) 1_545 . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C61A C62A C63A C64A 3(2) . . . . ?
C62 C63 C64 C65 -1(2) . . . . ?
C62A C63A C64A C65A -4(2) . . . . ?
C63A C64A C65A N66A 4(2) . . . . ?
C63A C64A C65A C14A 176.8(14) . . . . ?
O15A C14A C65A N66A -8.4(18) . . . . ?
N13A C14A C65A N66A 174.4(12) . . . . ?
O15A C14A C65A C64A 177.8(12) . . . . ?
N13A C14A C65A C64A 1(2) . . . . ?
C63 C64 C65 N66 3(2) . . . . ?
C63 C64 C65 C14 179.5(13) . . . . ?
O15 C14 C65 N66 15.4(16) . . . . ?
N13 C14 C65 N66 -170.3(12) . . . . ?
O15 C14 C65 C64 -161.8(12) . . . . ?
N13 C14 C65 C64 12.5(18) . . . . ?
C62A C61A N66A C65A 1(2) . . . . ?
C4A C61A N66A C65A -177.9(12) 1_545 . . . ?
C62A C61A N66A Ba1A -179.6(11) . . . . ?
C4A C61A N66A Ba1A 1.9(17) 1_545 . . . ?
C64A C65A N66A C61A -2(2) . . . . ?
C14A C65A N66A C61A -175.3(12) . . . . ?
C64A C65A N66A Ba1A 178.4(11) . . . . ?
C14A C65A N66A Ba1A 4.9(16) . . . . ?
C64 C65 N66 C61 -2.2(19) . . . . ?
C14 C65 N66 C61 -179.3(11) . . . . ?
C64 C65 N66 Ba1 163.1(10) . . . . ?
C14 C65 N66 Ba1 -14.1(15) . . . . ?
C62 C61 N66 C65 0.8(19) . . . . ?
C4 C61 N66 C65 -179.6(12) . . . . ?
C62 C61 N66 Ba1 -164.7(10) . . . . ?
C4 C61 N66 Ba1 15.0(15) . . . . ?
O25 C24 C71 N76 14.2(18) . . . . ?
N23 C24 C71 N76 -169.3(13) . . . . ?
O25 C24 C71 C72 -165.3(13) . . . . ?
N23 C24 C71 C72 11(2) . . . . ?
O25A C24A C71A C72A -173.6(12) . . . . ?
N23A C24A C71A C72A 8.1(18) . . . . ?
O25A C24A C71A N76A 5.5(17) . . . . ?
N23A C24A C71A N76A -172.9(11) . . . . ?
N76 C71 C72 C73 0(2) . . . . ?
C24 C71 C72 C73 179.8(14) . . . . ?
N76A C71A C72A C73A 0(2) . . . . ?
C24A C71A C72A C73A 179.4(12) . . . . ?
C71A C72A C73A C74A 1(2) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C72 C73 C74 C75 2(2) . . . . ?
C72A C73A C74A C75A 2(2) . . . . ?
C73A C74A C75A N76A -5.9(19) . . . . ?
C73A C74A C75A C34A 177.0(12) . . . . ?
O35A C34A C75A N76A -7.9(18) 1_565 . . . ?
N33A C34A C75A N76A 173.4(12) 1_565 . . . ?
O35A C34A C75A C74A 169.4(12) 1_565 . . . ?
N33A C34A C75A C74A -9.3(18) 1_565 . . . ?
C73 C74 C75 N76 -2(2) . . . . ?
C73 C74 C75 C34 179.9(13) . . . . ?
O35 C34 C75 C74 172.4(13) . . . . ?
N33 C34 C75 C74 -11(2) . . . . ?
O35 C34 C75 N76 -5.4(18) . . . . ?
N33 C34 C75 N76 170.7(12) . . . . ?
C74A C75A N76A C71A 6.9(19) . . . . ?
C34A C75A N76A C71A -175.8(11) . . . . ?
C74A C75A N76A Ba1A -176.6(9) . . . 1_565 ?
C34A C75A N76A Ba1A 0.6(15) . . . 1_565 ?
C72A C71A N76A C75A -4.2(19) . . . . ?
C24A C71A N76A C75A 176.8(11) . . . . ?
C72A C71A N76A Ba1A 179.4(9) . . . 1_565 ?
C24A C71A N76A Ba1A 0.3(14) . . . 1_565 ?
C72 C71 N76 C75 -1(2) . . . . ?
C24 C71 N76 C75 179.4(11) . . . . ?
C72 C71 N76 Ba1 166.4(10) . . . . ?
C24 C71 N76 Ba1 -13.1(15) . . . . ?
C74 C75 N76 C71 2(2) . . . . ?
C34 C75 N76 C71 -180.0(12) . . . . ?
C74 C75 N76 Ba1 -165.2(11) . . . . ?
C34 C75 N76 Ba1 12.6(15) . . . . ?
O45A C44A C81A N86A 1.7(16) 1_565 . . 1_565 ?
N43A C44A C81A N86A -175.5(11) . . . 1_565 ?
O45A C44A C81A C82A -175.5(11) 1_565 . . . ?
N43A C44A C81A C82A 7.3(16) . . . . ?
O45 C44 C81 N86 12.2(15) . . . . ?
N43 C44 C81 N86 -168.9(10) . . . . ?
O45 C44 C81 C82 -168.4(10) . . . . ?
N43 C44 C81 C82 10.5(15) . . . . ?
N86A C81A C82A C83A -1(2) 1_565 . . . ?
C44A C81A C82A C83A 176.2(11) . . . . ?
N86 C81 C82 C83 -2.4(18) . . . . ?
C44 C81 C82 C83 178.3(11) . . . . ?
C81 C82 C83 C84 2.5(18) . . . . ?
C81A C82A C83A C84A 0(2) . . . . ?
C82 C83 C84 C85 -1.8(19) . . . . ?
C82A C83A C84A C85A -1(2) . . . 1_565 ?
C83 C84 C85 N86 1.0(18) . . . . ?
C83 C84 C85 C54 -178.9(11) . . . . ?
O55 C54 C85 N86 14.3(15) . . . . ?
N53 C54 C85 N86 -169.5(10) . . . . ?
O55 C54 C85 C84 -165.8(11) . . . . ?
N53 C54 C85 C84 10.4(16) . . . . ?
O55A C54A C85A N86A -12.0(15) . . . . ?
N53A C54A C85A N86A 170.4(10) . . . . ?
O55A C54A C85A C84A 167.9(12) . . . 1_545 ?
N53A C54A C85A C84A -9.7(17) . . . 1_545 ?
C82 C81 N86 C85 1.5(16) . . . . ?
C44 C81 N86 C85 -179.2(9) . . . . ?
C82 C81 N86 Ba1 -179.6(8) . . . . ?
C44 C81 N86 Ba1 -0.2(12) . . . . ?
C84 C85 N86 C81 -0.8(16) . . . . ?
C54 C85 N86 C81 179.1(9) . . . . ?
C84 C85 N86 Ba1 -179.7(8) . . . . ?
C54 C85 N86 Ba1 0.2(12) . . . . ?
C84A C85A N86A C81A -1.2(17) 1_545 . . 1_545 ?
C54A C85A N86A C81A 178.7(10) . . . 1_545 ?
C84A C85A N86A Ba1A -166.4(10) 1_545 . . . ?
C54A C85A N86A Ba1A 13.5(12) . . . . ?

_refine_diff_density_max         1.321
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.140





