# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ali3
_database_code_depnum_ccdc_archive 'CCDC 1811086'
# end Validation Reply Form
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT307_ali3                
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) Cu2? Check
RESPONSE: Cu2', O21' & S21' are a disorder counterpart of 
Cu2, O21 & S21 that lies just off of the inversion center.
;
_vrf_PLAT411_ali3                
;
PROBLEM: Short Inter H...H Contact H6A ..H53B . 1.77 Ang.
RESPONSE: These protons are calculated in idealized positions and H53b
 is part of a disorder.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H50 Cu N4 O3 S2'
_chemical_formula_weight         714.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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                   10.5648(7)
_cell_length_b                   11.9358(8)
_cell_length_c                   15.2248(10)
_cell_angle_alpha                79.6830(10)
_cell_angle_beta                 72.2510(10)
_cell_angle_gamma                84.0150(10)
_cell_volume                     1796.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_process_details   
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36766
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.737
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8897
_reflns_number_gt                7375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of two half complexes with each one located on an
 independent center of inversion, and a disordered tetrahydrofuran solvent
 molecule.  One of the two complexes has a disorder in the coordination ring
 with the Cu, S and O refined in two parts with their site occupation factors
 dependently refined.  The solvent molecule is disordered and also refined in
 two parts with their site occupation factors dependently refined.  
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+1.9002P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8897
_refine_ls_number_parameters     432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Cu1 Cu 0.0000 0.0000 0.0000 0.01561(8) Uani 1 2 d S . P . .
S1 S 0.08956(5) -0.16320(4) -0.05678(3) 0.02010(10) Uani 1 1 d . . . . .
O1 O 0.11468(14) -0.00924(12) 0.07699(10) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.27430(15) -0.15880(13) 0.03640(11) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.34728(16) -0.23089(13) -0.10026(11) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.20530(18) -0.08454(15) 0.09026(13) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.24697(18) -0.18213(15) -0.03953(13) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.24722(18) -0.08486(16) 0.17449(13) 0.0189(3) Uani 1 1 d . . . . .
H3A H 0.3188 -0.1357 0.1843 0.023 Uiso 1 1 calc R U . . .
C4 C 0.18816(18) -0.01627(16) 0.23741(13) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.1119 0.0285 0.2286 0.022 Uiso 1 1 calc R U . . .
C5 C 0.22904(19) -0.00306(16) 0.31849(13) 0.0200(4) Uani 1 1 d . . . . .
C6 C 0.1614(2) 0.07905(19) 0.37346(15) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.0850 0.1199 0.3611 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2043(3) 0.1018(2) 0.44596(18) 0.0405(6) Uani 1 1 d . . . . .
H7A H 0.1581 0.1587 0.4821 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3145(3) 0.0414(2) 0.46528(17) 0.0385(6) Uani 1 1 d . . . . .
H8A H 0.3446 0.0574 0.5143 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3804(2) -0.0421(2) 0.41310(15) 0.0317(5) Uani 1 1 d . . . . .
H9A H 0.4549 -0.0845 0.4273 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3388(2) -0.06446(18) 0.34025(14) 0.0256(4) Uani 1 1 d . . . . .
H10A H 0.3851 -0.1219 0.3048 0.031 Uiso 1 1 calc R U . . .
C11 C 0.48276(19) -0.25760(16) -0.08687(14) 0.0213(4) Uani 1 1 d . . . . .
H11A H 0.5358 -0.2970 -0.1403 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4850(2) -0.34091(17) 0.00118(16) 0.0270(4) Uani 1 1 d . . . . .
H12A H 0.5761 -0.3726 -0.0046 0.040 Uiso 1 1 calc R U . . .
H12B H 0.4265 -0.4029 0.0094 0.040 Uiso 1 1 calc R U . . .
H12C H 0.4540 -0.3009 0.0554 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5547(2) -0.14994(17) -0.09626(15) 0.0258(4) Uani 1 1 d . . . . .
H13A H 0.6461 -0.1708 -0.0944 0.039 Uiso 1 1 calc R U . . .
H13B H 0.5080 -0.1082 -0.0447 0.039 Uiso 1 1 calc R U . . .
H13C H 0.5562 -0.1015 -0.1558 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3309(2) -0.26600(18) -0.18536(15) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.2421 -0.2336 -0.1913 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4358(2) -0.2172(2) -0.27398(16) 0.0341(5) Uani 1 1 d . . . . .
H15A H 0.4132 -0.2311 -0.3288 0.051 Uiso 1 1 calc R U . . .
H15B H 0.5232 -0.2541 -0.2741 0.051 Uiso 1 1 calc R U . . .
H15C H 0.4386 -0.1349 -0.2760 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3280(2) -0.3957(2) -0.17258(18) 0.0355(5) Uani 1 1 d . . . . .
H16A H 0.3125 -0.4179 -0.2273 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2563 -0.4221 -0.1166 0.053 Uiso 1 1 calc R U . . .
H16C H 0.4134 -0.4304 -0.1657 0.053 Uiso 1 1 calc R U . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0161(4) Uani 0.23(3) 2 d S . P A 1
S21 S 0.586(4) 0.672(4) 0.454(3) 0.0202(6) Uani 0.23(3) 1 d . . P A 1
O21 O 0.434(2) 0.5194(17) 0.3974(14) 0.0240(11) Uani 0.23(3) 1 d . . P A 1
Cu2' Cu 0.4788(7) 0.5112(4) 0.5097(3) 0.0161(4) Uani 0.387(17) 1 d . . P A -2
S21' S 0.5918(12) 0.6754(11) 0.4553(9) 0.0202(6) Uani 0.77(3) 1 d . . P A -2
O21' O 0.4628(9) 0.5011(6) 0.3837(5) 0.0240(11) Uani 0.77(3) 1 d . . P A -2
N21 N 0.52773(16) 0.67856(14) 0.29239(11) 0.0192(3) Uani 1 1 d . . . . .
N22 N 0.71435(16) 0.76803(13) 0.28020(11) 0.0188(3) Uani 1 1 d . . . . .
C21 C 0.45409(19) 0.58838(16) 0.32207(13) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.61293(18) 0.70593(15) 0.33543(13) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.36377(19) 0.58092(17) 0.26602(13) 0.0205(4) Uani 1 1 d . . . . .
H23A H 0.3526 0.6445 0.2211 0.025 Uiso 1 1 calc R U . . .
C24 C 0.29745(18) 0.48782(16) 0.27651(13) 0.0202(4) Uani 1 1 d . . . . .
H24A H 0.3037 0.4288 0.3262 0.024 Uiso 1 1 calc R U . . .
C25 C 0.21571(18) 0.46752(16) 0.21882(13) 0.0200(4) Uani 1 1 d . . . . .
C26 C 0.1788(2) 0.35662(18) 0.22452(16) 0.0271(4) Uani 1 1 d . . . . .
H26A H 0.2045 0.2968 0.2670 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1053(2) 0.33263(19) 0.16906(17) 0.0311(5) Uani 1 1 d . . . . .
H27A H 0.0813 0.2568 0.1736 0.037 Uiso 1 1 calc R U . . .
C28 C 0.0669(2) 0.4196(2) 0.10708(16) 0.0293(4) Uani 1 1 d . . . . .
H28A H 0.0168 0.4035 0.0690 0.035 Uiso 1 1 calc R U . . .
C29 C 0.1022(2) 0.53059(19) 0.10103(15) 0.0272(4) Uani 1 1 d . . . . .
H29A H 0.0755 0.5904 0.0591 0.033 Uiso 1 1 calc R U . . .
C30 C 0.17639(19) 0.55405(17) 0.15616(14) 0.0219(4) Uani 1 1 d . . . . .
H30A H 0.2007 0.6299 0.1512 0.026 Uiso 1 1 calc R U . . .
C31 C 0.74427(19) 0.79321(17) 0.17618(13) 0.0216(4) Uani 1 1 d . . . . .
H31A H 0.8314 0.8304 0.1530 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7666(2) 0.68627(19) 0.13036(15) 0.0278(4) Uani 1 1 d . . . . .
H32A H 0.8219 0.6293 0.1591 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8117 0.7057 0.0635 0.042 Uiso 1 1 calc R U . . .
H32C H 0.6806 0.6551 0.1391 0.042 Uiso 1 1 calc R U . . .
C33 C 0.6448(2) 0.88034(18) 0.14393(15) 0.0281(4) Uani 1 1 d . . . . .
H33A H 0.6306 0.9455 0.1776 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5601 0.8449 0.1568 0.042 Uiso 1 1 calc R U . . .
H33C H 0.6799 0.9066 0.0767 0.042 Uiso 1 1 calc R U . . .
C34 C 0.8111(2) 0.81061(18) 0.31825(14) 0.0237(4) Uani 1 1 d . . . . .
H34A H 0.7779 0.7923 0.3878 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9474(2) 0.7485(2) 0.28711(18) 0.0347(5) Uani 1 1 d . . . . .
H35A H 0.9379 0.6660 0.3044 0.052 Uiso 1 1 calc R U . . .
H35B H 1.0072 0.7722 0.3177 0.052 Uiso 1 1 calc R U . . .
H35C H 0.9846 0.7674 0.2192 0.052 Uiso 1 1 calc R U . . .
C36 C 0.8187(2) 0.93986(19) 0.29306(16) 0.0315(5) Uani 1 1 d . . . . .
H36A H 0.7288 0.9759 0.3104 0.047 Uiso 1 1 calc R U . . .
H36B H 0.8600 0.9602 0.2257 0.047 Uiso 1 1 calc R U . . .
H36C H 0.8722 0.9665 0.3269 0.047 Uiso 1 1 calc R U . . .
O41 O 0.1617(6) 0.5808(4) 0.6305(4) 0.0755(17) Uiso 0.547(6) 1 d . . P B 1
C42 C 0.2161(6) 0.7197(5) 0.5657(4) 0.0432(13) Uiso 0.547(6) 1 d . . P B 1
H42A H 0.1860 0.7805 0.6052 0.052 Uiso 0.547(6) 1 calc R U P B 1
H42B H 0.3140 0.7193 0.5386 0.052 Uiso 0.547(6) 1 calc R U P B 1
C43 C 0.1478(4) 0.7326(4) 0.4923(3) 0.0311(10) Uiso 0.547(6) 1 d . . P B 1
H43A H 0.1231 0.8141 0.4753 0.037 Uiso 0.547(6) 1 calc R U P B 1
H43B H 0.2086 0.7052 0.4358 0.037 Uiso 0.547(6) 1 calc R U P B 1
C44 C 0.0295(7) 0.6678(6) 0.5259(5) 0.0545(15) Uiso 0.547(6) 1 d . . P B 1
H44A H -0.0398 0.7007 0.5762 0.065 Uiso 0.547(6) 1 calc R U P B 1
H44B H -0.0080 0.6611 0.4750 0.065 Uiso 0.547(6) 1 calc R U P B 1
C45 C 0.0843(9) 0.5644(7) 0.5593(6) 0.070(2) Uiso 0.547(6) 1 d . . P B 1
H45A H 0.1466 0.5309 0.5064 0.084 Uiso 0.547(6) 1 calc R U P B 1
H45B H 0.0128 0.5109 0.5911 0.084 Uiso 0.547(6) 1 calc R U P B 1
O51 O 0.2562(4) 0.5998(4) 0.5828(3) 0.0437(13) Uiso 0.453(6) 1 d . . P B 2
C52 C 0.1837(10) 0.7099(7) 0.6046(7) 0.063(2) Uiso 0.453(6) 1 d . . P B 2
H52A H 0.1217 0.6994 0.6687 0.076 Uiso 0.453(6) 1 calc R U P B 2
H52B H 0.2475 0.7672 0.6005 0.076 Uiso 0.453(6) 1 calc R U P B 2
C53 C 0.1139(13) 0.7464(10) 0.5407(9) 0.095(3) Uiso 0.453(6) 1 d . . P B 2
H53A H 0.1678 0.7973 0.4865 0.115 Uiso 0.453(6) 1 calc R U P B 2
H53B H 0.0303 0.7888 0.5696 0.115 Uiso 0.453(6) 1 calc R U P B 2
C54 C 0.0831(9) 0.6387(7) 0.5094(6) 0.0539(18) Uiso 0.453(6) 1 d . . P B 2
H54A H -0.0136 0.6341 0.5203 0.065 Uiso 0.453(6) 1 calc R U P B 2
H54B H 0.1305 0.6358 0.4428 0.065 Uiso 0.453(6) 1 calc R U P B 2
C55 C 0.1353(8) 0.5474(7) 0.5719(5) 0.0518(18) Uiso 0.453(6) 1 d . . P B 2
H55A H 0.1627 0.4772 0.5433 0.062 Uiso 0.453(6) 1 calc R U P B 2
H55B H 0.0676 0.5291 0.6331 0.062 Uiso 0.453(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.9093(13) . ?
Cu1 O1 1.9093(13) 2 ?
Cu1 S1 2.2709(5) 2 ?
Cu1 S1 2.2709(5) . ?
S1 C2 1.7471(19) . ?
O1 C1 1.280(2) . ?
N1 C1 1.323(2) . ?
N1 C2 1.354(2) . ?
N2 C2 1.335(2) . ?
N2 C14 1.493(2) . ?
N2 C11 1.500(2) . ?
C1 C3 1.478(3) . ?
C3 C4 1.337(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.464(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.391(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.383(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.523(3) . ?
C11 C12 1.524(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.527(3) . ?
C14 C16 1.528(3) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Cu2 O21 1.867(18) . ?
Cu2 O21 1.867(18) 2_666 ?
Cu2 S21 2.24(4) 2_666 ?
Cu2 S21 2.24(4) . ?
S21 C22 1.72(4) . ?
O21 C21 1.260(19) . ?
Cu2' O21' 2.003(9) . ?
Cu2' S21' 2.292(12) . ?
S21' C22 1.744(13) . ?
O21' C21 1.287(5) . ?
N21 C21 1.324(2) . ?
N21 C22 1.358(2) . ?
N22 C22 1.341(2) . ?
N22 C34 1.488(2) . ?
N22 C31 1.497(2) . ?
C21 C23 1.479(3) . ?
C23 C24 1.335(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.469(3) . ?
C24 H24A 0.9500 . ?
C25 C30 1.396(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.390(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.394(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.525(3) . ?
C31 C33 1.526(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(3) . ?
C34 C35 1.528(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O41 C45 1.590(9) . ?
O41 C42 1.822(8) . ?
C42 C43 1.483(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.446(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.387(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O51 C52 1.489(10) . ?
O51 C55 1.543(9) . ?
C52 C53 1.377(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.544(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.490(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 . 2 ?
O1 Cu1 S1 86.27(4) . 2 ?
O1 Cu1 S1 93.73(4) 2 2 ?
O1 Cu1 S1 93.73(4) . . ?
O1 Cu1 S1 86.27(4) 2 . ?
S1 Cu1 S1 180.0 2 . ?
C2 S1 Cu1 104.71(6) . . ?
C1 O1 Cu1 130.75(12) . . ?
C1 N1 C2 125.08(16) . . ?
C2 N2 C14 122.02(16) . . ?
C2 N2 C11 122.81(16) . . ?
C14 N2 C11 115.15(15) . . ?
O1 C1 N1 129.51(17) . . ?
O1 C1 C3 116.35(16) . . ?
N1 C1 C3 114.00(16) . . ?
N2 C2 N1 115.78(16) . . ?
N2 C2 S1 119.57(14) . . ?
N1 C2 S1 124.44(14) . . ?
C4 C3 C1 122.44(17) . . ?
C4 C3 H3A 118.8 . . ?
C1 C3 H3A 118.8 . . ?
C3 C4 C5 126.64(17) . . ?
C3 C4 H4A 116.7 . . ?
C5 C4 H4A 116.7 . . ?
C6 C5 C10 118.16(18) . . ?
C6 C5 C4 119.02(17) . . ?
C10 C5 C4 122.69(17) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C9 C10 C5 120.56(19) . . ?
C9 C10 H10A 119.7 . . ?
C5 C10 H10A 119.7 . . ?
N2 C11 C13 111.97(15) . . ?
N2 C11 C12 114.51(16) . . ?
C13 C11 C12 112.36(17) . . ?
N2 C11 H11A 105.7 . . ?
C13 C11 H11A 105.7 . . ?
C12 C11 H11A 105.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 111.95(18) . . ?
N2 C14 C16 109.93(18) . . ?
C15 C14 C16 112.88(18) . . ?
N2 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
C16 C14 H14A 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O21 Cu2 O21 180.0(5) . 2_666 ?
O21 Cu2 S21 88.8(13) . 2_666 ?
O21 Cu2 S21 91.2(13) 2_666 2_666 ?
O21 Cu2 S21 91.2(13) . . ?
O21 Cu2 S21 88.8(13) 2_666 . ?
S21 Cu2 S21 180.0 2_666 . ?
C22 S21 Cu2 108(2) . . ?
C21 O21 Cu2 134.3(14) . . ?
O21' Cu2' S21' 92.6(4) . . ?
C22 S21' Cu2' 107.0(6) . . ?
C21 O21' Cu2' 123.9(6) . . ?
C21 N21 C22 124.35(16) . . ?
C22 N22 C34 121.70(16) . . ?
C22 N22 C31 123.13(16) . . ?
C34 N22 C31 115.06(15) . . ?
O21 C21 N21 130.0(9) . . ?
O21' C21 N21 129.0(3) . . ?
O21 C21 C23 115.0(9) . . ?
O21' C21 C23 116.4(3) . . ?
N21 C21 C23 113.95(16) . . ?
N22 C22 N21 115.46(16) . . ?
N22 C22 S21 122.2(15) . . ?
N21 C22 S21 122.2(14) . . ?
N22 C22 S21' 119.5(4) . . ?
N21 C22 S21' 124.8(4) . . ?
C24 C23 C21 122.18(17) . . ?
C24 C23 H23A 118.9 . . ?
C21 C23 H23A 118.9 . . ?
C23 C24 C25 126.45(18) . . ?
C23 C24 H24A 116.8 . . ?
C25 C24 H24A 116.8 . . ?
C30 C25 C26 118.37(18) . . ?
C30 C25 C24 122.61(18) . . ?
C26 C25 C24 118.99(18) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 119.70(19) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C25 120.77(19) . . ?
C29 C30 H30A 119.6 . . ?
C25 C30 H30A 119.6 . . ?
N22 C31 C32 113.32(16) . . ?
N22 C31 C33 113.13(16) . . ?
C32 C31 C33 112.66(17) . . ?
N22 C31 H31A 105.6 . . ?
C32 C31 H31A 105.6 . . ?
C33 C31 H31A 105.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N22 C34 C36 111.51(17) . . ?
N22 C34 C35 110.71(17) . . ?
C36 C34 C35 112.21(18) . . ?
N22 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C45 O41 C42 92.2(4) . . ?
C43 C42 O41 100.4(4) . . ?
C43 C42 H42A 111.7 . . ?
O41 C42 H42A 111.7 . . ?
C43 C42 H42B 111.7 . . ?
O41 C42 H42B 111.7 . . ?
H42A C42 H42B 109.5 . . ?
C44 C43 C42 109.9(4) . . ?
C44 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C43 99.1(6) . . ?
C45 C44 H44A 111.9 . . ?
C43 C44 H44A 111.9 . . ?
C45 C44 H44B 111.9 . . ?
C43 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
C44 C45 O41 110.9(6) . . ?
C44 C45 H45A 109.5 . . ?
O41 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
O41 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C52 O51 C55 94.7(5) . . ?
C53 C52 O51 107.8(8) . . ?
C53 C52 H52A 110.1 . . ?
O51 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
O51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 106.9(9) . . ?
C52 C53 H53A 110.3 . . ?
C54 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
C54 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 100.8(7) . . ?
C55 C54 H54A 111.6 . . ?
C53 C54 H54A 111.6 . . ?
C55 C54 H54B 111.6 . . ?
C53 C54 H54B 111.6 . . ?
H54A C54 H54B 109.4 . . ?
C54 C55 O51 103.7(6) . . ?
C54 C55 H55A 111.0 . . ?
O51 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
O51 C55 H55B 111.0 . . ?
H55A C55 H55B 109.0 . . ?

_refine_diff_density_max         1.214
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_ali4
_database_code_depnum_ccdc_archive 'CCDC 1811087'

_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H42 N4 Ni O2 S2'
_chemical_formula_weight         637.52

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 0.00161 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

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

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

_cell_length_a                   14.662(2)
_cell_length_b                   14.662(2)
_cell_length_c                   15.487(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3329.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_T_max  0.9516
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            36001
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         32.828
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5829
_reflns_number_gt                5510
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.891
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    1.000

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


_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of a half Ni complex located on a 2-fold rotational
 axis along the z-axis.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.0989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 2480 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.0091(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5829
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.5000 1.0000 0.53718(2) 0.01043(5) Uani 1 2 d S T P . .
S1 S 0.59612(2) 0.98302(3) 0.64012(2) 0.01960(8) Uani 1 1 d . . . . .
O1 O 0.58579(6) 0.98357(6) 0.44903(6) 0.01246(16) Uani 1 1 d . . . . .
N1 N 0.71132(8) 0.91182(8) 0.51685(7) 0.0134(2) Uani 1 1 d . . . . .
N2 N 0.74157(8) 0.87729(8) 0.65729(7) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.66489(8) 0.94718(8) 0.45124(8) 0.0114(2) Uani 1 1 d . . . . .
C2 C 0.68684(9) 0.91957(9) 0.60016(8) 0.0121(2) Uani 1 1 d . . . . .
C3 C 0.71555(8) 0.94047(9) 0.36879(8) 0.0123(2) Uani 1 1 d . . . . .
H3A H 0.7709 0.9068 0.3685 0.015 Uiso 1 1 calc R U . . .
C4 C 0.68843(9) 0.97873(9) 0.29470(8) 0.0132(2) Uani 1 1 d . . . . .
H4A H 0.6314 1.0094 0.2949 0.016 Uiso 1 1 calc R U . . .
C5 C 0.73948(9) 0.97728(9) 0.21323(8) 0.0130(2) Uani 1 1 d . . . . .
C6 C 0.69449(10) 1.00055(10) 0.13659(9) 0.0175(2) Uani 1 1 d . . . . .
H6A H 0.6320 1.0175 0.1385 0.021 Uiso 1 1 calc R U . . .
C7 C 0.73996(11) 0.99932(11) 0.05764(9) 0.0219(3) Uani 1 1 d . . . . .
H7A H 0.7084 1.0153 0.0062 0.026 Uiso 1 1 calc R U . . .
C8 C 0.83157(10) 0.97472(10) 0.05407(9) 0.0212(3) Uani 1 1 d . . . . .
H8A H 0.8627 0.9737 0.0003 0.025 Uiso 1 1 calc R U . . .
C9 C 0.87722(10) 0.95157(10) 0.12973(9) 0.0197(3) Uani 1 1 d . . . . .
H9A H 0.9397 0.9344 0.1273 0.024 Uiso 1 1 calc R U . . .
C10 C 0.83233(9) 0.95328(10) 0.20884(9) 0.0163(2) Uani 1 1 d . . . . .
H10A H 0.8645 0.9382 0.2601 0.020 Uiso 1 1 calc R U . . .
C11 C 0.82832(9) 0.83199(9) 0.62989(9) 0.0156(2) Uani 1 1 d . . . . .
H11A H 0.8579 0.8101 0.6842 0.019 Uiso 1 1 calc R U . . .
C12 C 0.89605(10) 0.89841(11) 0.58886(10) 0.0235(3) Uani 1 1 d . . . . .
H12A H 0.9561 0.8694 0.5848 0.035 Uiso 1 1 calc R U . . .
H12B H 0.9006 0.9534 0.6246 0.035 Uiso 1 1 calc R U . . .
H12C H 0.8749 0.9150 0.5309 0.035 Uiso 1 1 calc R U . . .
C13 C 0.81086(11) 0.74679(10) 0.57574(10) 0.0219(3) Uani 1 1 d . . . . .
H13A H 0.8679 0.7126 0.5691 0.033 Uiso 1 1 calc R U . . .
H13B H 0.7881 0.7647 0.5187 0.033 Uiso 1 1 calc R U . . .
H13C H 0.7655 0.7084 0.6046 0.033 Uiso 1 1 calc R U . . .
C14 C 0.72221(9) 0.87901(9) 0.75141(10) 0.0172(2) Uani 1 1 d . . . . .
H14A H 0.6582 0.9012 0.7587 0.021 Uiso 1 1 calc R U . . .
C15 C 0.72725(13) 0.78399(12) 0.79157(10) 0.0299(4) Uani 1 1 d . . . . .
H15A H 0.7017 0.7858 0.8500 0.045 Uiso 1 1 calc R U . . .
H15B H 0.7910 0.7642 0.7943 0.045 Uiso 1 1 calc R U . . .
H15C H 0.6923 0.7410 0.7562 0.045 Uiso 1 1 calc R U . . .
C16 C 0.78428(14) 0.94676(13) 0.79722(11) 0.0328(4) Uani 1 1 d . . . . .
H16A H 0.7675 0.9501 0.8584 0.049 Uiso 1 1 calc R U . . .
H16B H 0.7775 1.0071 0.7708 0.049 Uiso 1 1 calc R U . . .
H16C H 0.8478 0.9267 0.7920 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
Ni1 O1 1.8719(9) . ?
Ni1 O1 1.8719(9) 2_675 ?
Ni1 S1 2.1424(4) . ?
Ni1 S1 2.1424(4) 2_675 ?
S1 C2 1.7370(13) . ?
O1 C1 1.2771(15) . ?
N1 C1 1.3283(16) . ?
N1 C2 1.3441(16) . ?
N2 C2 1.3458(16) . ?
N2 C14 1.4852(18) . ?
N2 C11 1.4963(17) . ?
C1 C3 1.4806(17) . ?
C3 C4 1.3376(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4672(17) . ?
C4 H4A 0.9500 . ?
C5 C6 1.4002(18) . ?
C5 C10 1.4077(19) . ?
C6 C7 1.3927(19) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3911(18) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C13 1.526(2) . ?
C11 C12 1.529(2) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.523(2) . ?
C14 C15 1.528(2) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Ni1 O1 86.34(5) . 2_675 ?
O1 Ni1 S1 94.92(3) . . ?
O1 Ni1 S1 178.62(3) 2_675 . ?
O1 Ni1 S1 178.62(3) . 2_675 ?
O1 Ni1 S1 94.92(3) 2_675 2_675 ?
S1 Ni1 S1 83.83(2) . 2_675 ?
C2 S1 Ni1 107.51(4) . . ?
C1 O1 Ni1 130.12(8) . . ?
C1 N1 C2 124.36(11) . . ?
C2 N2 C14 121.56(11) . . ?
C2 N2 C11 121.66(11) . . ?
C14 N2 C11 116.64(10) . . ?
O1 C1 N1 130.46(12) . . ?
O1 C1 C3 117.40(11) . . ?
N1 C1 C3 112.13(11) . . ?
N1 C2 N2 115.66(11) . . ?
N1 C2 S1 126.28(10) . . ?
N2 C2 S1 117.97(10) . . ?
C4 C3 C1 124.25(12) . . ?
C4 C3 H3A 117.9 . . ?
C1 C3 H3A 117.9 . . ?
C3 C4 C5 125.44(12) . . ?
C3 C4 H4A 117.3 . . ?
C5 C4 H4A 117.3 . . ?
C6 C5 C10 118.39(12) . . ?
C6 C5 C4 119.03(12) . . ?
C10 C5 C4 122.58(12) . . ?
C7 C6 C5 121.04(13) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C8 C7 C6 120.01(13) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C7 119.60(13) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C10 C9 C8 120.65(13) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C5 120.31(13) . . ?
C9 C10 H10A 119.8 . . ?
C5 C10 H10A 119.8 . . ?
N2 C11 C13 112.13(11) . . ?
N2 C11 C12 112.77(11) . . ?
C13 C11 C12 113.69(12) . . ?
N2 C11 H11A 105.8 . . ?
C13 C11 H11A 105.8 . . ?
C12 C11 H11A 105.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C16 110.74(12) . . ?
N2 C14 C15 112.01(12) . . ?
C16 C14 C15 112.11(13) . . ?
N2 C14 H14A 107.2 . . ?
C16 C14 H14A 107.2 . . ?
C15 C14 H14A 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_ali7
_database_code_depnum_ccdc_archive 'CCDC 1811089'
_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-01-29 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         ?
_chemical_formula_sum            'C34 H45 N5 O2 S2 Zn'
_chemical_formula_weight         685.24

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

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

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

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

_cell_length_a                   13.8922(16)
_cell_length_b                   7.4030(9)
_cell_length_c                   34.250(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.859(2)
_cell_angle_gamma                90
_cell_volume                     3470.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2660
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.88

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    0.865
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8661
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34093
_diffrn_reflns_av_unetI/netI     0.1939
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.207
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8616
_reflns_number_gt                3934
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'


_refine_special_details          
;
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and   
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C).
Methyl ones were allowed to rotate around the corresponding C---C.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8616
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.829
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.82732(3) 0.49278(7) 0.43466(2) 0.01759(13) Uani 1 1 d . . . . .
S1 S 0.86650(7) 0.58526(15) 0.49862(3) 0.0170(2) Uani 1 1 d . . . . .
O1 O 0.68877(19) 0.5639(4) 0.42451(7) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.6741(2) 0.6987(4) 0.48508(9) 0.0161(8) Uani 1 1 d . . . . .
N2 N 0.7837(2) 0.8813(4) 0.52328(9) 0.0135(7) Uani 1 1 d . . . . .
C1 C 0.6414(3) 0.6149(6) 0.45126(12) 0.0174(9) Uani 1 1 d . . . . .
C2 C 0.7684(3) 0.7314(5) 0.50086(11) 0.0145(9) Uani 1 1 d . . . . .
C3 C 0.7040(3) 1.0101(6) 0.52776(11) 0.0176(9) Uani 1 1 d . . . . .
H3A H 0.7353 1.1079 0.5457 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8821(3) 0.9329(5) 0.54484(11) 0.0143(9) Uani 1 1 d . . . . .
H4A H 0.9285 0.8349 0.5403 0.017 Uiso 1 1 calc R U . . .
C5 C 0.6247(3) 0.9276(6) 0.54853(11) 0.0211(10) Uani 1 1 d . . . . .
H5A H 0.6555 0.8546 0.5711 0.032 Uiso 1 1 calc R U . . .
H5B H 0.5816 0.8509 0.5298 0.032 Uiso 1 1 calc R U . . .
H5C H 0.5864 1.0245 0.5579 0.032 Uiso 1 1 calc R U . . .
C6 C 0.6613(3) 1.1029(6) 0.48871(12) 0.0233(10) Uani 1 1 d . . . . .
H6A H 0.7144 1.1527 0.4765 0.035 Uiso 1 1 calc R U . . .
H6B H 0.6177 1.2008 0.4939 0.035 Uiso 1 1 calc R U . . .
H6C H 0.6244 1.0148 0.4707 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8835(3) 0.9447(6) 0.58958(11) 0.0209(10) Uani 1 1 d . . . . .
H7A H 0.8534 0.8361 0.5985 0.031 Uiso 1 1 calc R U . . .
H7B H 0.8468 1.0516 0.5954 0.031 Uiso 1 1 calc R U . . .
H7C H 0.9512 0.9541 0.6034 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9175(3) 1.1064(6) 0.52849(12) 0.0227(10) Uani 1 1 d . . . . .
H8A H 0.9144 1.0945 0.4998 0.034 Uiso 1 1 calc R U . . .
H8B H 0.9850 1.1299 0.5412 0.034 Uiso 1 1 calc R U . . .
H8C H 0.8758 1.2068 0.5339 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5338(3) 0.5917(5) 0.44264(11) 0.0163(9) Uani 1 1 d . . . . .
H9A H 0.4966 0.6130 0.4630 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4886(3) 0.5417(5) 0.40700(11) 0.0151(9) Uani 1 1 d . . . . .
H10A H 0.5299 0.5134 0.3885 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3837(3) 0.5243(5) 0.39232(10) 0.0131(8) Uani 1 1 d . . . . .
C12 C 0.3522(3) 0.4902(6) 0.35204(11) 0.0218(9) Uani 1 1 d . . . . .
H12A H 0.3992 0.4768 0.3351 0.026 Uiso 1 1 calc R U . . .
C13 C 0.2539(3) 0.4757(6) 0.33636(11) 0.0253(11) Uani 1 1 d . . . . .
H13A H 0.2338 0.4526 0.3089 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1853(3) 0.4948(7) 0.36074(11) 0.0237(9) Uani 1 1 d . . . . .
H14A H 0.1178 0.4846 0.3500 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2145(3) 0.5290(5) 0.40103(11) 0.0192(10) Uani 1 1 d . . . . .
H15A H 0.1671 0.5438 0.4177 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3127(3) 0.5413(5) 0.41654(11) 0.0174(10) Uani 1 1 d . . . . .
H16A H 0.3325 0.5618 0.4441 0.021 Uiso 1 1 calc R U . . .
S21 S 0.85176(8) 0.19868(15) 0.41621(3) 0.0188(2) Uani 1 1 d . . . . .
O21 O 0.87145(19) 0.6125(4) 0.38986(7) 0.0192(7) Uani 1 1 d . . . . .
N21 N 0.8425(2) 0.3716(5) 0.34545(9) 0.0155(8) Uani 1 1 d . . . . .
N22 N 0.7247(2) 0.1558(4) 0.34783(9) 0.0148(8) Uani 1 1 d . . . . .
C21 C 0.8796(3) 0.5285(6) 0.35804(11) 0.0160(9) Uani 1 1 d . . . . .
C22 C 0.8005(3) 0.2493(5) 0.36686(11) 0.0160(9) Uani 1 1 d . . . . .
C23 C 0.6752(3) 0.2043(6) 0.30694(11) 0.0172(9) Uani 1 1 d . . . . .
H23A H 0.6152 0.1274 0.3014 0.021 Uiso 1 1 calc R U . . .
C24 C 0.6785(3) 0.0080(6) 0.36722(11) 0.0204(9) Uani 1 1 d . . . . .
H24A H 0.7239 -0.0240 0.3922 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7368(3) 0.1538(6) 0.27563(11) 0.0240(11) Uani 1 1 d . . . . .
H25A H 0.7576 0.0276 0.2792 0.036 Uiso 1 1 calc R U . . .
H25B H 0.7945 0.2321 0.2784 0.036 Uiso 1 1 calc R U . . .
H25C H 0.6979 0.1695 0.2492 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6396(3) 0.3995(6) 0.30363(12) 0.0249(10) Uani 1 1 d . . . . .
H26A H 0.6083 0.4289 0.3264 0.037 Uiso 1 1 calc R U . . .
H26B H 0.5923 0.4146 0.2791 0.037 Uiso 1 1 calc R U . . .
H26C H 0.6952 0.4804 0.3033 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6641(3) -0.1608(6) 0.34172(13) 0.0265(11) Uani 1 1 d . . . . .
H27A H 0.7250 -0.1894 0.3322 0.040 Uiso 1 1 calc R U . . .
H27B H 0.6119 -0.1399 0.3190 0.040 Uiso 1 1 calc R U . . .
H27C H 0.6461 -0.2620 0.3575 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5831(3) 0.0758(6) 0.37913(12) 0.0275(11) Uani 1 1 d . . . . .
H28A H 0.5965 0.1838 0.3957 0.041 Uiso 1 1 calc R U . . .
H28B H 0.5558 -0.0187 0.3940 0.041 Uiso 1 1 calc R U . . .
H28C H 0.5361 0.1055 0.3552 0.041 Uiso 1 1 calc R U . . .
C29 C 0.9319(3) 0.6193(6) 0.32952(11) 0.0163(9) Uani 1 1 d . . . . .
H29A H 0.9485 0.5505 0.3082 0.020 Uiso 1 1 calc R U . . .
C30 C 0.9569(3) 0.7931(6) 0.33220(11) 0.0182(10) Uani 1 1 d . . . . .
H30A H 0.9387 0.8597 0.3535 0.022 Uiso 1 1 calc R U . . .
C31 C 1.0100(3) 0.8915(6) 0.30527(11) 0.0186(10) Uani 1 1 d . . . . .
C32 C 1.0077(3) 1.0795(6) 0.30410(11) 0.0188(10) Uani 1 1 d . . . . .
H32A H 0.9723 1.1439 0.3210 0.023 Uiso 1 1 calc R U . . .
C33 C 1.0568(3) 1.1742(6) 0.27828(12) 0.0219(10) Uani 1 1 d . . . . .
H33A H 1.0534 1.3023 0.2772 0.026 Uiso 1 1 calc R U . . .
C34 C 1.1104(3) 1.0816(7) 0.25439(12) 0.0215(10) Uani 1 1 d . . . . .
H34A H 1.1445 1.1459 0.2370 0.026 Uiso 1 1 calc R U . . .
C35 C 1.1144(3) 0.8955(7) 0.25578(12) 0.0216(10) Uani 1 1 d . . . . .
H35A H 1.1520 0.8319 0.2396 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0641(3) 0.8017(6) 0.28063(12) 0.0206(10) Uani 1 1 d . . . . .
H36A H 1.0663 0.6734 0.2809 0.025 Uiso 1 1 calc R U . . .
N41 N 1.1116(3) 0.4921(6) 0.21379(11) 0.0403(10) Uani 1 1 d . . . . .
C41 C 1.1554(3) 0.4851(7) 0.18857(12) 0.0263(10) Uani 1 1 d . . . . .
C42 C 1.2116(3) 0.4762(6) 0.15632(12) 0.0294(11) Uani 1 1 d . . . . .
H42A H 1.2766 0.4266 0.1663 0.044 Uiso 1 1 calc R U . . .
H42B H 1.2183 0.5978 0.1458 0.044 Uiso 1 1 calc R U . . .
H42C H 1.1778 0.3982 0.1352 0.044 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
Zn1 O21 1.959(3) . ?
Zn1 O1 1.968(3) . ?
Zn1 S1 2.2706(11) . ?
Zn1 S21 2.3083(12) . ?
S1 C2 1.752(4) . ?
O1 C1 1.274(4) . ?
N1 C1 1.324(5) . ?
N1 C2 1.351(5) . ?
N2 C2 1.345(5) . ?
N2 C3 1.488(5) . ?
N2 C4 1.489(5) . ?
C1 C9 1.482(5) . ?
C3 C6 1.530(5) . ?
C3 C5 1.537(5) . ?
C3 H3A 1.0000 . ?
C4 C8 1.516(5) . ?
C4 C7 1.532(5) . ?
C4 H4A 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.326(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.463(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.397(5) . ?
C11 C16 1.398(5) . ?
C12 C13 1.383(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
S21 C22 1.759(4) . ?
O21 C21 1.277(4) . ?
N21 C21 1.313(5) . ?
N21 C22 1.359(5) . ?
N22 C22 1.333(5) . ?
N22 C24 1.483(5) . ?
N22 C23 1.495(5) . ?
C21 C29 1.476(5) . ?
C23 C26 1.525(6) . ?
C23 C25 1.529(5) . ?
C23 H23A 1.0000 . ?
C24 C27 1.518(6) . ?
C24 C28 1.536(5) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.332(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.469(5) . ?
C30 H30A 0.9500 . ?
C31 C36 1.391(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.395(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.378(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N41 C41 1.140(5) . ?
C41 C42 1.460(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O21 Zn1 O1 99.70(11) . . ?
O21 Zn1 S1 124.32(9) . . ?
O1 Zn1 S1 98.94(8) . . ?
O21 Zn1 S21 97.58(8) . . ?
O1 Zn1 S21 112.89(9) . . ?
S1 Zn1 S21 121.76(4) . . ?
C2 S1 Zn1 99.71(13) . . ?
C1 O1 Zn1 124.2(2) . . ?
C1 N1 C2 126.8(3) . . ?
C2 N2 C3 122.7(3) . . ?
C2 N2 C4 122.4(3) . . ?
C3 N2 C4 114.9(3) . . ?
O1 C1 N1 128.7(4) . . ?
O1 C1 C9 116.7(4) . . ?
N1 C1 C9 114.4(3) . . ?
N2 C2 N1 115.1(3) . . ?
N2 C2 S1 119.1(3) . . ?
N1 C2 S1 125.5(3) . . ?
N2 C3 C6 112.4(3) . . ?
N2 C3 C5 113.4(3) . . ?
C6 C3 C5 112.4(3) . . ?
N2 C3 H3A 105.9 . . ?
C6 C3 H3A 105.9 . . ?
C5 C3 H3A 105.9 . . ?
N2 C4 C8 111.2(3) . . ?
N2 C4 C7 111.3(3) . . ?
C8 C4 C7 111.8(3) . . ?
N2 C4 H4A 107.4 . . ?
C8 C4 H4A 107.4 . . ?
C7 C4 H4A 107.4 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C1 121.2(4) . . ?
C10 C9 H9A 119.4 . . ?
C1 C9 H9A 119.4 . . ?
C9 C10 C11 128.9(4) . . ?
C9 C10 H10A 115.5 . . ?
C11 C10 H10A 115.5 . . ?
C12 C11 C16 117.9(3) . . ?
C12 C11 C10 118.7(3) . . ?
C16 C11 C10 123.3(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14A 119.8 . . ?
C15 C14 H14A 119.8 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C15 C16 C11 121.1(4) . . ?
C15 C16 H16A 119.4 . . ?
C11 C16 H16A 119.4 . . ?
C22 S21 Zn1 90.45(13) . . ?
C21 O21 Zn1 122.2(3) . . ?
C21 N21 C22 126.4(3) . . ?
C22 N22 C24 122.1(3) . . ?
C22 N22 C23 122.1(3) . . ?
C24 N22 C23 115.6(3) . . ?
O21 C21 N21 128.6(4) . . ?
O21 C21 C29 117.9(4) . . ?
N21 C21 C29 113.3(3) . . ?
N22 C22 N21 117.3(3) . . ?
N22 C22 S21 121.0(3) . . ?
N21 C22 S21 121.3(3) . . ?
N22 C23 C26 112.9(3) . . ?
N22 C23 C25 112.0(3) . . ?
C26 C23 C25 113.1(3) . . ?
N22 C23 H23A 106.0 . . ?
C26 C23 H23A 106.0 . . ?
C25 C23 H23A 106.0 . . ?
N22 C24 C27 112.0(3) . . ?
N22 C24 C28 109.7(4) . . ?
C27 C24 C28 112.8(3) . . ?
N22 C24 H24A 107.4 . . ?
C27 C24 H24A 107.4 . . ?
C28 C24 H24A 107.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C21 123.1(4) . . ?
C30 C29 H29A 118.4 . . ?
C21 C29 H29A 118.4 . . ?
C29 C30 C31 126.1(4) . . ?
C29 C30 H30A 117.0 . . ?
C31 C30 H30A 117.0 . . ?
C36 C31 C32 118.2(4) . . ?
C36 C31 C30 121.7(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C31 121.1(4) . . ?
C35 C36 H36A 119.4 . . ?
C31 C36 H36A 119.4 . . ?
N41 C41 C42 179.9(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         1.188
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_ali5
_database_code_depnum_ccdc_archive 'CCDC 1811088'
# end Validation Reply Form


_audit_update_record             
;
2017-12-13 deposited with the CCDC.
2018-01-29 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_ali5                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 7 Report
RESPONSE: Disordered atoms were refined isotropically
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H63 Co N6 O3 S3'
_chemical_formula_weight         927.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.6733(4)
_cell_length_b                   26.7438(10)
_cell_length_c                   18.9117(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.5405(9)
_cell_angle_gamma                90
_cell_volume                     4887.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9193
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_T_max  0.9748
_exptl_absorpt_process_details   
'Sheldrick, G. M., sadabs (2014). Acta Cryst. C71, 3--8.'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114933
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.523
_diffrn_reflns_theta_max         34.023
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18743
_reflns_number_gt                12079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_structure_refinement  'SHELXL2014/7, Sheldrick G. M. 2014'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2014/7, Sheldrick, G. M. 2014'
_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The asymmetric unit consists of the Co-complex with three coordinated ligands. 
 One of the diisopropylamine groups is disordered and was refined in two parts
 with their site occupation factors dependently refined.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+4.5949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18743
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1310
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.008
_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
Co1 Co 0.21176(2) 0.32473(2) 0.30193(2) 0.01909(6) Uani 1 1 d . . . . .
S1 S 0.08908(5) 0.26192(2) 0.34210(3) 0.02669(11) Uani 1 1 d . . . . .
O1 O 0.06416(13) 0.34876(5) 0.24082(7) 0.0232(3) Uani 1 1 d . . . . .
N1 N -0.08017(17) 0.27840(7) 0.22278(9) 0.0276(4) Uani 1 1 d . . . . .
N2 N -0.10205(17) 0.20415(7) 0.27917(10) 0.0299(4) Uani 1 1 d . . . . .
C1 C -0.03578(19) 0.32487(8) 0.21166(10) 0.0242(4) Uani 1 1 d . . . . .
C2 C -0.03609(19) 0.24846(8) 0.27584(11) 0.0254(4) Uani 1 1 d . . . . .
C3 C -0.1194(2) 0.35230(9) 0.15686(11) 0.0293(4) Uani 1 1 d . . . . .
H3A H -0.1972 0.3361 0.1346 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0894(2) 0.39885(9) 0.13775(11) 0.0280(4) Uani 1 1 d . . . . .
H4A H -0.0101 0.4135 0.1608 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1644(2) 0.43019(9) 0.08528(11) 0.0306(5) Uani 1 1 d . . . . .
C6 C -0.2834(2) 0.41386(11) 0.04722(13) 0.0404(6) Uani 1 1 d . . . . .
H6A H -0.3190 0.3814 0.0557 0.049 Uiso 1 1 calc R U . . .
C7 C -0.3496(3) 0.44431(12) -0.00244(15) 0.0491(7) Uani 1 1 d . . . . .
H7A H -0.4300 0.4326 -0.0280 0.059 Uiso 1 1 calc R U . . .
C8 C -0.2998(3) 0.49161(13) -0.01526(14) 0.0519(8) Uani 1 1 d . . . . .
H8A H -0.3455 0.5124 -0.0497 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1831(3) 0.50880(12) 0.02219(15) 0.0479(7) Uani 1 1 d . . . . .
H9A H -0.1489 0.5415 0.0137 0.057 Uiso 1 1 calc R U . . .
C10 C -0.1161(2) 0.47823(10) 0.07219(13) 0.0376(5) Uani 1 1 d . . . . .
H10A H -0.0363 0.4903 0.0978 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2319(2) 0.19403(9) 0.23553(14) 0.0356(5) Uani 1 1 d . . . . .
H11A H -0.2660 0.1608 0.2517 0.043 Uiso 1 1 calc R U . . .
C12 C -0.2069(3) 0.18798(11) 0.15703(15) 0.0496(7) Uani 1 1 d . . . . .
H12A H -0.2939 0.1789 0.1317 0.074 Uiso 1 1 calc R U . . .
H12B H -0.1382 0.1616 0.1507 0.074 Uiso 1 1 calc R U . . .
H12C H -0.1726 0.2196 0.1382 0.074 Uiso 1 1 calc R U . . .
C13 C -0.3464(2) 0.23122(9) 0.25036(16) 0.0428(6) Uani 1 1 d . . . . .
H13A H -0.4334 0.2200 0.2270 0.064 Uiso 1 1 calc R U . . .
H13B H -0.3219 0.2642 0.2321 0.064 Uiso 1 1 calc R U . . .
H13C H -0.3576 0.2334 0.3015 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0594(3) 0.16469(9) 0.33007(16) 0.0429(6) Uani 1 1 d . . . . .
H14A H 0.0328 0.1746 0.3516 0.052 Uiso 1 1 calc R U . . .
C15 C -0.1585(4) 0.16154(12) 0.3899(2) 0.0678(10) Uani 1 1 d . . . . .
H15A H -0.1271 0.1355 0.4234 0.102 Uiso 1 1 calc R U . . .
H15B H -0.2514 0.1532 0.3705 0.102 Uiso 1 1 calc R U . . .
H15C H -0.1612 0.1938 0.4143 0.102 Uiso 1 1 calc R U . . .
C16 C -0.0406(3) 0.11434(10) 0.2944(2) 0.0615(9) Uani 1 1 d . . . . .
H16A H 0.0014 0.0907 0.3286 0.092 Uiso 1 1 calc R U . . .
H16B H 0.0198 0.1183 0.2545 0.092 Uiso 1 1 calc R U . . .
H16C H -0.1309 0.1016 0.2771 0.092 Uiso 1 1 calc R U . . .
S21 S 0.39005(5) 0.30093(2) 0.37231(3) 0.02447(10) Uani 1 1 d . . . . .
O21 O 0.14097(12) 0.36760(5) 0.37521(7) 0.0187(3) Uani 1 1 d . . . . .
N21 N 0.34247(14) 0.38815(5) 0.44282(8) 0.0161(3) Uani 1 1 d . . . . .
N22 N 0.56773(15) 0.36997(6) 0.42218(8) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.20603(17) 0.38608(6) 0.42843(9) 0.0158(3) Uani 1 1 d . . . . .
C22 C 0.43359(17) 0.35788(6) 0.41360(9) 0.0161(3) Uani 1 1 d . . . . .
C23 C 0.11752(17) 0.41134(7) 0.47980(10) 0.0184(3) Uani 1 1 d . . . . .
H23A H 0.0223 0.4157 0.4668 0.022 Uiso 1 1 calc R U . . .
C24 C 0.16287(17) 0.42836(7) 0.54299(10) 0.0181(3) Uani 1 1 d . . . . .
H24A H 0.2574 0.4222 0.5557 0.022 Uiso 1 1 calc R U . . .
C25 C 0.08372(17) 0.45562(6) 0.59540(9) 0.0169(3) Uani 1 1 d . . . . .
C26 C 0.15103(19) 0.47101(7) 0.65866(10) 0.0215(4) Uani 1 1 d . . . . .
H26A H 0.2446 0.4615 0.6685 0.026 Uiso 1 1 calc R U . . .
C27 C 0.0832(2) 0.49996(8) 0.70742(10) 0.0252(4) Uani 1 1 d . . . . .
H27A H 0.1309 0.5103 0.7499 0.030 Uiso 1 1 calc R U . . .
C28 C -0.0536(2) 0.51379(7) 0.69423(10) 0.0228(4) Uani 1 1 d . . . . .
H28A H -0.0996 0.5341 0.7270 0.027 Uiso 1 1 calc R U . . .
C29 C -0.12256(19) 0.49754(7) 0.63245(10) 0.0225(4) Uani 1 1 d . . . . .
H29A H -0.2170 0.5062 0.6237 0.027 Uiso 1 1 calc R U . . .
C30 C -0.05553(18) 0.46900(7) 0.58359(10) 0.0208(4) Uani 1 1 d . . . . .
H30A H -0.1043 0.4583 0.5416 0.025 Uiso 1 1 calc R U . . .
C31 C 0.68046(19) 0.34004(8) 0.39182(11) 0.0242(4) Uani 1 1 d . . . . .
H31A H 0.6361 0.3116 0.3651 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7748(2) 0.31775(9) 0.45044(14) 0.0393(6) Uani 1 1 d . . . . .
H32A H 0.8474 0.2979 0.4294 0.059 Uiso 1 1 calc R U . . .
H32B H 0.7203 0.2963 0.4807 0.059 Uiso 1 1 calc R U . . .
H32C H 0.8171 0.3448 0.4789 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7593(2) 0.37067(10) 0.33941(12) 0.0355(5) Uani 1 1 d . . . . .
H33A H 0.8325 0.3501 0.3201 0.053 Uiso 1 1 calc R U . . .
H33B H 0.8006 0.3999 0.3635 0.053 Uiso 1 1 calc R U . . .
H33C H 0.6956 0.3818 0.3008 0.053 Uiso 1 1 calc R U . . .
C34 C 0.61441(17) 0.41563(7) 0.46118(9) 0.0175(3) Uani 1 1 d . . . . .
H34A H 0.7175 0.4161 0.4587 0.021 Uiso 1 1 calc R U . . .
C35 C 0.5641(2) 0.46354(7) 0.42558(11) 0.0235(4) Uani 1 1 d . . . . .
H35A H 0.6111 0.4922 0.4483 0.035 Uiso 1 1 calc R U . . .
H35B H 0.4640 0.4668 0.4301 0.035 Uiso 1 1 calc R U . . .
H35C H 0.5849 0.4626 0.3753 0.035 Uiso 1 1 calc R U . . .
C36 C 0.5860(2) 0.41306(8) 0.53976(10) 0.0226(4) Uani 1 1 d . . . . .
H36A H 0.6317 0.4412 0.5645 0.034 Uiso 1 1 calc R U . . .
H36B H 0.6220 0.3815 0.5595 0.034 Uiso 1 1 calc R U . . .
H36C H 0.4860 0.4149 0.5458 0.034 Uiso 1 1 calc R U . . .
S41 S 0.28051(6) 0.27265(2) 0.22034(3) 0.03169(13) Uani 1 1 d . . . . .
O41 O 0.31630(13) 0.38037(5) 0.26792(7) 0.0200(3) Uani 1 1 d . . . . .
N41 N 0.3588(4) 0.35637(8) 0.15179(11) 0.0634(9) Uani 1 1 d . . . . .
C41 C 0.3662(2) 0.38588(8) 0.20839(10) 0.0253(4) Uani 1 1 d . . . . .
C42 C 0.3128(3) 0.30925(9) 0.14949(12) 0.0451(7) Uani 1 1 d . . . . .
C43 C 0.4395(3) 0.43340(8) 0.19574(12) 0.0347(5) Uani 1 1 d . . . . .
H43A H 0.4949 0.4356 0.1556 0.042 Uiso 1 1 calc R U . . .
C44 C 0.43185(19) 0.47291(8) 0.23754(10) 0.0220(4) Uani 1 1 d . . . . .
H44A H 0.3772 0.4693 0.2777 0.026 Uiso 1 1 calc R U . . .
C45 C 0.49823(19) 0.52162(7) 0.22880(10) 0.0225(4) Uani 1 1 d . . . . .
C46 C 0.5952(2) 0.53074(9) 0.17764(12) 0.0302(4) Uani 1 1 d . . . . .
H46A H 0.6187 0.5048 0.1460 0.036 Uiso 1 1 calc R U . . .
C47 C 0.6570(3) 0.57714(9) 0.17263(14) 0.0400(6) Uani 1 1 d . . . . .
H47A H 0.7231 0.5827 0.1378 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6236(2) 0.61567(9) 0.21797(14) 0.0378(5) Uani 1 1 d . . . . .
H48A H 0.6658 0.6476 0.2140 0.045 Uiso 1 1 calc R U . . .
C49 C 0.5283(2) 0.60715(8) 0.26899(12) 0.0312(5) Uani 1 1 d . . . . .
H49A H 0.5055 0.6332 0.3005 0.037 Uiso 1 1 calc R U . . .
C50 C 0.4660(2) 0.56088(8) 0.27429(11) 0.0263(4) Uani 1 1 d . . . . .
H50A H 0.4002 0.5556 0.3094 0.032 Uiso 1 1 calc R U . . .
N42 N 0.2572(4) 0.28325(13) 0.08998(17) 0.0225(7) Uiso 0.497(3) 1 d . . P A 1
C51 C 0.2114(4) 0.22981(15) 0.0891(2) 0.0247(8) Uiso 0.497(3) 1 d . . P A 1
H51A H 0.1804 0.2215 0.1375 0.030 Uiso 0.497(3) 1 calc R U P A 1
C52 C 0.3414(9) 0.1986(3) 0.0765(5) 0.049(2) Uiso 0.497(3) 1 d . . P A 1
H52A H 0.3187 0.1630 0.0792 0.073 Uiso 0.497(3) 1 calc R U P A 1
H52B H 0.4135 0.2068 0.1127 0.073 Uiso 0.497(3) 1 calc R U P A 1
H52C H 0.3749 0.2063 0.0296 0.073 Uiso 0.497(3) 1 calc R U P A 1
C53 C 0.0908(5) 0.2202(2) 0.0371(3) 0.0350(10) Uiso 0.497(3) 1 d . . P A 1
H53A H 0.0494 0.1877 0.0473 0.052 Uiso 0.497(3) 1 calc R U P A 1
H53B H 0.1235 0.2202 -0.0112 0.052 Uiso 0.497(3) 1 calc R U P A 1
H53C H 0.0213 0.2465 0.0417 0.052 Uiso 0.497(3) 1 calc R U P A 1
C54 C 0.2779(5) 0.30706(18) 0.0207(2) 0.0316(10) Uiso 0.497(3) 1 d . . P A 1
H54A H 0.2598 0.2804 -0.0156 0.038 Uiso 0.497(3) 1 calc R U P A 1
C55 C 0.4099(10) 0.3239(4) 0.0109(5) 0.066(3) Uiso 0.497(3) 1 d . . P A 1
H55A H 0.4285 0.3227 -0.0396 0.099 Uiso 0.497(3) 1 calc R U P A 1
H55B H 0.4764 0.3025 0.0373 0.099 Uiso 0.497(3) 1 calc R U P A 1
H55C H 0.4190 0.3584 0.0279 0.099 Uiso 0.497(3) 1 calc R U P A 1
C56 C 0.1763(5) 0.3486(2) 0.0027(3) 0.0402(12) Uiso 0.497(3) 1 d . . P A 1
H56A H 0.0828 0.3378 0.0136 0.060 Uiso 0.497(3) 1 calc R U P A 1
H56B H 0.1790 0.3565 -0.0478 0.060 Uiso 0.497(3) 1 calc R U P A 1
H56C H 0.2013 0.3784 0.0306 0.060 Uiso 0.497(3) 1 calc R U P A 1
N42' N 0.3389(4) 0.29288(13) 0.08130(18) 0.0265(8) Uiso 0.503(3) 1 d . . P A 2
C51' C 0.2782(4) 0.24455(14) 0.05721(19) 0.0193(7) Uiso 0.503(3) 1 d . . P A 2
H51B H 0.2967 0.2420 0.0057 0.023 Uiso 0.503(3) 1 calc R U P A 2
C52' C 0.3436(7) 0.1973(2) 0.0922(4) 0.0308(15) Uiso 0.503(3) 1 d . . P A 2
H52D H 0.3104 0.1675 0.0665 0.046 Uiso 0.503(3) 1 calc R U P A 2
H52E H 0.3171 0.1953 0.1415 0.046 Uiso 0.503(3) 1 calc R U P A 2
H52F H 0.4446 0.1993 0.0907 0.046 Uiso 0.503(3) 1 calc R U P A 2
C53' C 0.1238(5) 0.24176(19) 0.0618(3) 0.0358(11) Uiso 0.503(3) 1 d . . P A 2
H53D H 0.0883 0.2132 0.0341 0.054 Uiso 0.503(3) 1 calc R U P A 2
H53E H 0.0819 0.2726 0.0430 0.054 Uiso 0.503(3) 1 calc R U P A 2
H53F H 0.1004 0.2376 0.1114 0.054 Uiso 0.503(3) 1 calc R U P A 2
C54' C 0.4332(7) 0.3182(3) 0.0232(4) 0.0361(14) Uiso 0.503(3) 1 d . . P A 2
H54B H 0.4703 0.3500 0.0444 0.043 Uiso 0.503(3) 1 calc R U P A 2
C55' C 0.3267(8) 0.3331(3) -0.0357(4) 0.072(2) Uiso 0.503(3) 1 d . . P A 2
H55D H 0.2446 0.3472 -0.0146 0.108 Uiso 0.503(3) 1 calc R U P A 2
H55E H 0.3002 0.3034 -0.0637 0.108 Uiso 0.503(3) 1 calc R U P A 2
H55F H 0.3674 0.3580 -0.0665 0.108 Uiso 0.503(3) 1 calc R U P A 2
C56' C 0.5459(7) 0.2893(3) 0.0078(4) 0.0587(16) Uiso 0.503(3) 1 d . . P A 2
H56D H 0.6003 0.2820 0.0516 0.088 Uiso 0.503(3) 1 calc R U P A 2
H56E H 0.6036 0.3074 -0.0249 0.088 Uiso 0.503(3) 1 calc R U P A 2
H56F H 0.5141 0.2579 -0.0141 0.088 Uiso 0.503(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.9080(14) . ?
Co1 O41 1.9255(13) . ?
Co1 O21 1.9463(13) . ?
Co1 S41 2.2032(6) . ?
Co1 S1 2.2106(6) . ?
Co1 S21 2.2243(5) . ?
S1 C2 1.741(2) . ?
O1 C1 1.265(2) . ?
N1 C1 1.335(3) . ?
N1 C2 1.339(3) . ?
N2 C2 1.349(3) . ?
N2 C14 1.475(3) . ?
N2 C11 1.497(3) . ?
C1 C3 1.481(3) . ?
C3 C4 1.332(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.466(3) . ?
C4 H4A 0.9500 . ?
C5 C10 1.393(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.379(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.523(4) . ?
C11 C13 1.524(3) . ?
C11 H11A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.517(4) . ?
C14 C16 1.521(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S21 C22 1.7543(18) . ?
O21 C21 1.264(2) . ?
N21 C22 1.335(2) . ?
N21 C21 1.337(2) . ?
N22 C22 1.340(2) . ?
N22 C34 1.486(2) . ?
N22 C31 1.488(2) . ?
C21 C23 1.485(2) . ?
C23 C24 1.335(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.472(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(2) . ?
C25 C30 1.402(2) . ?
C26 C27 1.390(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C33 1.517(3) . ?
C31 C32 1.525(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.517(3) . ?
C34 C36 1.525(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S41 C42 1.700(3) . ?
O41 C41 1.253(2) . ?
N41 C41 1.329(3) . ?
N41 C42 1.336(4) . ?
C41 C43 1.480(3) . ?
C42 N42' 1.395(4) . ?
C42 N42 1.409(4) . ?
C43 C44 1.324(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.465(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.398(3) . ?
C45 C50 1.401(3) . ?
C46 C47 1.383(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.388(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.383(3) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
N42 C54 1.478(6) . ?
N42 C51 1.496(5) . ?
C51 C53 1.514(6) . ?
C51 C52 1.536(10) . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.374(10) . ?
C54 C56 1.513(7) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N42' C51' 1.483(5) . ?
N42' C54' 1.609(8) . ?
C51' C53' 1.502(6) . ?
C51' C52' 1.547(8) . ?
C51' H51B 1.0000 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 0.9800 . ?
C54' C56' 1.378(9) . ?
C54' C55' 1.536(10) . ?
C54' H54B 1.0000 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 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
O1 Co1 O41 85.84(6) . . ?
O1 Co1 O21 87.45(6) . . ?
O41 Co1 O21 89.38(5) . . ?
O1 Co1 S41 91.70(4) . . ?
O41 Co1 S41 94.32(4) . . ?
O21 Co1 S41 176.13(4) . . ?
O1 Co1 S1 93.75(4) . . ?
O41 Co1 S1 178.85(4) . . ?
O21 Co1 S1 89.53(4) . . ?
S41 Co1 S1 86.76(2) . . ?
O1 Co1 S21 176.68(5) . . ?
O41 Co1 S21 90.93(4) . . ?
O21 Co1 S21 91.74(4) . . ?
S41 Co1 S21 89.31(2) . . ?
S1 Co1 S21 89.47(2) . . ?
C2 S1 Co1 106.06(8) . . ?
C1 O1 Co1 129.12(14) . . ?
C1 N1 C2 125.53(17) . . ?
C2 N2 C14 122.68(18) . . ?
C2 N2 C11 121.4(2) . . ?
C14 N2 C11 115.73(18) . . ?
O1 C1 N1 130.3(2) . . ?
O1 C1 C3 115.99(19) . . ?
N1 C1 C3 113.71(17) . . ?
N1 C2 N2 115.15(18) . . ?
N1 C2 S1 127.15(15) . . ?
N2 C2 S1 117.62(17) . . ?
C4 C3 C1 122.29(18) . . ?
C4 C3 H3A 118.9 . . ?
C1 C3 H3A 118.9 . . ?
C3 C4 C5 127.66(19) . . ?
C3 C4 H4A 116.2 . . ?
C5 C4 H4A 116.2 . . ?
C10 C5 C6 118.1(2) . . ?
C10 C5 C4 119.2(2) . . ?
C6 C5 C4 122.7(2) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C5 120.9(2) . . ?
C9 C10 H10A 119.5 . . ?
C5 C10 H10A 119.5 . . ?
N2 C11 C12 113.01(18) . . ?
N2 C11 C13 112.31(18) . . ?
C12 C11 C13 113.4(2) . . ?
N2 C11 H11A 105.8 . . ?
C12 C11 H11A 105.8 . . ?
C13 C11 H11A 105.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 111.0(2) . . ?
N2 C14 C16 112.3(2) . . ?
C15 C14 C16 111.9(2) . . ?
N2 C14 H14A 107.1 . . ?
C15 C14 H14A 107.1 . . ?
C16 C14 H14A 107.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 S21 Co1 100.51(6) . . ?
C21 O21 Co1 128.24(11) . . ?
C22 N21 C21 123.69(15) . . ?
C22 N22 C34 121.97(14) . . ?
C22 N22 C31 123.06(15) . . ?
C34 N22 C31 114.94(14) . . ?
O21 C21 N21 129.09(16) . . ?
O21 C21 C23 114.68(15) . . ?
N21 C21 C23 116.13(15) . . ?
N21 C22 N22 117.21(15) . . ?
N21 C22 S21 124.13(13) . . ?
N22 C22 S21 118.39(13) . . ?
C24 C23 C21 124.37(16) . . ?
C24 C23 H23A 117.8 . . ?
C21 C23 H23A 117.8 . . ?
C23 C24 C25 127.71(16) . . ?
C23 C24 H24A 116.1 . . ?
C25 C24 H24A 116.1 . . ?
C26 C25 C30 117.96(16) . . ?
C26 C25 C24 119.04(15) . . ?
C30 C25 C24 122.94(16) . . ?
C27 C26 C25 121.05(17) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C28 C27 C26 120.26(18) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 119.15(18) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 120.86(17) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C25 120.69(17) . . ?
C29 C30 H30A 119.7 . . ?
C25 C30 H30A 119.7 . . ?
N22 C31 C33 111.07(17) . . ?
N22 C31 C32 110.77(17) . . ?
C33 C31 C32 112.60(18) . . ?
N22 C31 H31A 107.4 . . ?
C33 C31 H31A 107.4 . . ?
C32 C31 H31A 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N22 C34 C35 112.91(14) . . ?
N22 C34 C36 112.50(15) . . ?
C35 C34 C36 113.73(16) . . ?
N22 C34 H34A 105.6 . . ?
C35 C34 H34A 105.6 . . ?
C36 C34 H34A 105.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 S41 Co1 105.06(8) . . ?
C41 O41 Co1 128.31(13) . . ?
C41 N41 C42 126.3(2) . . ?
O41 C41 N41 130.1(2) . . ?
O41 C41 C43 116.92(18) . . ?
N41 C41 C43 112.88(19) . . ?
N41 C42 N42' 104.6(3) . . ?
N41 C42 N42 127.3(2) . . ?
N41 C42 S41 126.15(17) . . ?
N42' C42 S41 126.5(2) . . ?
N42 C42 S41 105.6(2) . . ?
C44 C43 C41 123.30(19) . . ?
C44 C43 H43A 118.3 . . ?
C41 C43 H43A 118.3 . . ?
C43 C44 C45 127.31(19) . . ?
C43 C44 H44A 116.3 . . ?
C45 C44 H44A 116.3 . . ?
C46 C45 C50 117.93(19) . . ?
C46 C45 C44 122.95(19) . . ?
C50 C45 C44 119.11(18) . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C49 C48 C47 119.3(2) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49A 119.8 . . ?
C48 C49 H49A 119.8 . . ?
C49 C50 C45 121.1(2) . . ?
C49 C50 H50A 119.4 . . ?
C45 C50 H50A 119.4 . . ?
C42 N42 C54 115.7(3) . . ?
C42 N42 C51 125.6(3) . . ?
C54 N42 C51 117.0(3) . . ?
N42 C51 C53 112.9(4) . . ?
N42 C51 C52 106.0(4) . . ?
C53 C51 C52 114.8(4) . . ?
N42 C51 H51A 107.6 . . ?
C53 C51 H51A 107.6 . . ?
C52 C51 H51A 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 N42 115.1(5) . . ?
C55 C54 C56 109.1(6) . . ?
N42 C54 C56 113.8(4) . . ?
C55 C54 H54A 106.0 . . ?
N42 C54 H54A 106.0 . . ?
C56 C54 H54A 106.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 N42' C51' 118.2(3) . . ?
C42 N42' C54' 129.1(4) . . ?
C51' N42' C54' 112.7(4) . . ?
N42' C51' C53' 114.0(3) . . ?
N42' C51' C52' 115.6(4) . . ?
C53' C51' C52' 108.8(4) . . ?
N42' C51' H51B 105.9 . . ?
C53' C51' H51B 105.9 . . ?
C52' C51' H51B 105.9 . . ?
C51' C52' H52D 109.5 . . ?
C51' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C51' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C51' C53' H53D 109.5 . . ?
C51' C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51' C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C56' C54' C55' 120.2(6) . . ?
C56' C54' N42' 112.7(5) . . ?
C55' C54' N42' 102.8(5) . . ?
C56' C54' H54B 106.8 . . ?
C55' C54' H54B 106.8 . . ?
N42' C54' H54B 106.8 . . ?
C54' C55' H55D 109.5 . . ?
C54' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
C54' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C54' C56' H56D 109.5 . . ?
C54' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C54' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?

_refine_diff_density_max         0.970
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.077

