# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1451222'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_audit_creation_date             2016-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.02(C2208 H2112 N192 Ni48 O384 S96)'
_chemical_formula_sum            'C46 H44 N4 Ni O8 S2'
_chemical_formula_weight         903.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'x, -y, -z+1/2'
'z, x, y'
'-x+1/2, -y, z+1/2'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, x+3/4, -z+3/4'
'z+1/4, -y+1/4, x+3/4'
'-x+1/4, z+3/4, y+1/4'
'-z+1/2, x, -y'
'z, -x, -y+1/2'
'y, z, x'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'-z+1/2, -x, y+1/2'
'-z+1/4, -y+1/4, -x+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'z+1/4, y+3/4, -x+3/4'
'x+1/4, z+3/4, -y+3/4'
'-z+1/4, y+3/4, x+1/4'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y+1/2, z, -x'
'x+1/4, -z+1/4, y+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'x+1/2, -y+1/2, -z+1'
'z+1/2, x+1/2, y+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, -x+3/4, -z+3/4'
'y+3/4, x+5/4, -z+5/4'
'z+3/4, -y+3/4, x+5/4'
'-x+3/4, z+5/4, y+3/4'
'-z+1, x+1/2, -y+1/2'
'z+1/2, -x+1/2, -y+1'
'y+1/2, z+1/2, x+1/2'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'-z+1, -x+1/2, y+1'
'-z+3/4, -y+3/4, -x+3/4'
'-x+3/4, -z+3/4, -y+3/4'
'z+3/4, y+5/4, -x+5/4'
'x+3/4, z+5/4, -y+5/4'
'-z+3/4, y+5/4, x+3/4'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1, z+1/2, -x+1/2'
'x+3/4, -z+3/4, y+5/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'-x, y, z-1/2'
'-z, -x, -y'
'x-1/2, y, -z-1/2'
'y-1/4, x-1/4, z-1/4'
'-y-1/4, -x-3/4, z-3/4'
'-z-1/4, y-1/4, -x-3/4'
'x-1/4, -z-3/4, -y-1/4'
'z-1/2, -x, y'
'-z, x, y-1/2'
'-y, -z, -x'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'z-1/2, x, -y-1/2'
'z-1/4, y-1/4, x-1/4'
'x-1/4, z-1/4, y-1/4'
'-z-1/4, -y-3/4, x-3/4'
'-x-1/4, -z-3/4, y-3/4'
'z-1/4, -y-3/4, -x-1/4'
'y, z-1/2, -x'
'-y, z, x-1/2'
'y-1/2, -z, x'
'-x-1/4, z-1/4, -y-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y+1/2'
'x, y+1/2, -z'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x-1/4, z-1/4'
'-z+1/4, y+1/4, -x-1/4'
'x+1/4, -z-1/4, -y+1/4'
'z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, y'
'-y+1/2, -z+1/2, -x+1/2'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'z, x+1/2, -y'
'z+1/4, y+1/4, x+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, -y-1/4, x-1/4'
'-x+1/4, -z-1/4, y-1/4'
'z+1/4, -y-1/4, -x+1/4'
'y+1/2, z, -x+1/2'
'-y+1/2, z+1/2, x'
'y, -z+1/2, x+1/2'
'-x+1/4, z+1/4, -y-1/4'

_cell_length_a                   42.3668(2)
_cell_length_b                   42.3668(2)
_cell_length_c                   42.3668(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     76046.0(13)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    11616
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      73.5291
_cell_measurement_theta_min      3.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             22656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.691
_diffrn_reflns_theta_min         3.904
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -23.00   31.00   1.0000   23.9300
omega____ theta____ kappa____ phi______ frames
    -      -40.4835   77.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  137.00  163.00   1.0000  100.7100
omega____ theta____ kappa____ phi______ frames
    -      107.4530   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  103.00  176.00   1.0000  100.7100
omega____ theta____ kappa____ phi______ frames
    -      107.4530   77.0000   90.0000 73
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0235845000
_diffrn_orient_matrix_UB_12      0.0249113000
_diffrn_orient_matrix_UB_13      0.0120888000
_diffrn_orient_matrix_UB_21      0.0007381000
_diffrn_orient_matrix_UB_22      -0.0152962000
_diffrn_orient_matrix_UB_23      0.0329826000
_diffrn_orient_matrix_UB_31      0.0276626000
_diffrn_orient_matrix_UB_32      0.0216211000
_diffrn_orient_matrix_UB_33      0.0094164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4744
_reflns_number_total             6263
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6263
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0869
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.3084
_refine_special_details          
;
 ?
;
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 0.000 -0.004 -0.001 27688 3363 ' '
2 0.784 0.034 0.125 10 8 ' '
3 0.284 0.034 0.375 10 8 ' '
4 0.216 0.034 0.625 9 8 ' '
5 0.716 0.034 0.875 9 8 ' '
6 0.466 0.125 0.216 9 8 ' '
7 0.966 0.125 0.284 9 8 ' '
8 0.534 0.125 0.716 10 8 ' '
9 0.034 0.125 0.784 10 8 ' '
10 0.625 0.216 0.034 9 8 ' '
11 0.125 0.216 0.466 9 8 ' '
12 0.375 0.216 0.534 9 8 ' '
13 0.875 0.216 0.966 9 8 ' '
14 0.375 0.284 0.034 10 8 ' '
15 0.875 0.284 0.466 9 8 ' '
16 0.625 0.284 0.534 10 8 ' '
17 0.125 0.284 0.966 9 8 ' '
18 0.534 0.375 0.216 10 8 ' '
19 0.034 0.375 0.284 10 8 ' '
20 0.466 0.375 0.716 9 8 ' '
21 0.966 0.375 0.784 9 8 ' '
22 0.216 0.466 0.125 9 8 ' '
23 0.716 0.466 0.375 9 8 ' '
24 0.784 0.466 0.625 10 8 ' '
25 0.284 0.466 0.875 10 8 ' '
26 0.716 0.534 0.125 9 8 ' '
27 0.216 0.534 0.375 9 8 ' '
28 0.284 0.534 0.625 10 8 ' '
29 0.784 0.534 0.875 10 8 ' '
30 0.034 0.625 0.216 10 8 ' '
31 0.534 0.625 0.284 10 8 ' '
32 0.966 0.625 0.716 9 8 ' '
33 0.466 0.625 0.784 9 8 ' '
34 0.875 0.716 0.034 9 8 ' '
35 0.375 0.716 0.466 9 8 ' '
36 0.125 0.716 0.534 9 8 ' '
37 0.625 0.716 0.966 9 8 ' '
38 0.125 0.784 0.034 10 8 ' '
39 0.625 0.784 0.466 9 8 ' '
40 0.875 0.784 0.534 10 8 ' '
41 0.375 0.784 0.966 9 8 ' '
42 0.966 0.875 0.216 9 8 ' '
43 0.466 0.875 0.284 9 8 ' '
44 0.034 0.875 0.716 10 8 ' '
45 0.534 0.875 0.784 10 8 ' '
46 0.284 0.966 0.125 10 8 ' '
47 0.784 0.966 0.375 10 8 ' '
48 0.716 0.966 0.625 9 8 ' '
49 0.216 0.966 0.875 9 8 ' '
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C1
 1.73 with sigma of 0.02
 C2-C1
 1.384 with sigma of 0.02
 C3-C2
 1.311 with sigma of 0.02
 C4-C3
 1.462 with sigma of 0.02
 S1-C4
 1.703 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C5(H5A,H5B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C8(H8), C10(H10), C22(H22), C21(H21), C3(H3), C1(H1),
 C2(H2)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.3750 0.64550(2) 0.39550(2) 0.0404(3) Uani 1 2 d S T P . .
S1 S 0.37478(4) 0.56280(3) 0.49995(4) 0.0865(5) Uani 1 1 d D . . . .
O1 O 0.35803(5) 0.65197(6) 0.44248(5) 0.0446(5) Uani 1 1 d . . . . .
O2 O 0.40152(5) 0.62599(6) 0.43311(5) 0.0454(5) Uani 1 1 d . . . . .
O4 O 0.19896(5) 0.65965(5) 0.54218(6) 0.0475(6) Uani 1 1 d . . . . .
O3 O 0.18921(6) 0.71129(6) 0.54158(11) 0.0810(12) Uani 1 1 d . . . . .
N1 N 0.36498(7) 0.63711(7) 0.59189(6) 0.0436(6) Uani 1 1 d . . . . .
N2 N 0.35822(6) 0.67654(6) 0.55873(7) 0.0404(6) Uani 1 1 d . . . . .
C7 C 0.38248(7) 0.63742(7) 0.45259(7) 0.0398(6) Uani 1 1 d . . . . .
C11 C 0.35577(7) 0.66685(8) 0.58905(8) 0.0430(7) Uani 1 1 d . . . . .
C6 C 0.38836(7) 0.63468(7) 0.48739(7) 0.0381(6) Uani 1 1 d . . . . .
C19 C 0.26215(7) 0.66704(7) 0.54125(7) 0.0404(6) Uani 1 1 d . . . . .
H19 H 0.2533 0.6465 0.5405 0.048 Uiso 1 1 calc R . . . .
C18 C 0.29447(7) 0.67072(7) 0.54244(8) 0.0389(6) Uani 1 1 d . . . . .
H18 H 0.3077 0.6526 0.5427 0.047 Uiso 1 1 calc R . . . .
C8 C 0.37021(7) 0.65182(7) 0.50675(8) 0.0393(6) Uani 1 1 d . . . . .
H8 H 0.3562 0.6662 0.4969 0.047 Uiso 1 1 calc R . . . .
C9 C 0.36935(7) 0.65109(7) 0.54091(8) 0.0397(6) Uani 1 1 d . . . . .
C17 C 0.30798(8) 0.70068(7) 0.54329(9) 0.0445(7) Uani 1 1 d . . . . .
C10 C 0.37370(7) 0.62728(7) 0.56210(7) 0.0394(6) Uani 1 1 d . . . . .
H10 H 0.3816 0.6069 0.5571 0.047 Uiso 1 1 calc R . . . .
C16 C 0.34338(7) 0.70523(7) 0.54608(9) 0.0439(7) Uani 1 1 d . . . . .
H16A H 0.3523 0.7101 0.5251 0.053 Uiso 1 1 calc R . . . .
H16B H 0.3479 0.7233 0.5602 0.053 Uiso 1 1 calc R . . . .
C5 C 0.41550(8) 0.61392(8) 0.49696(8) 0.0470(7) Uani 1 1 d . . . . .
H5A H 0.4205 0.6177 0.5195 0.056 Uiso 1 1 calc R . . . .
H5B H 0.4343 0.6197 0.4844 0.056 Uiso 1 1 calc R . . . .
C20 C 0.24257(7) 0.69323(7) 0.54113(9) 0.0467(7) Uani 1 1 d . . . . .
C4 C 0.40845(10) 0.57916(9) 0.49226(9) 0.0581(9) Uani 1 1 d D . . . .
C23 C 0.20740(8) 0.68932(8) 0.54168(10) 0.0517(8) Uani 1 1 d . . . . .
C22 C 0.28815(9) 0.72700(8) 0.54288(14) 0.0669(12) Uani 1 1 d . . . . .
H22 H 0.2970 0.7476 0.5434 0.080 Uiso 1 1 calc R . . . .
C21 C 0.25554(9) 0.72338(8) 0.54164(14) 0.0672(12) Uani 1 1 d . . . . .
H21 H 0.2422 0.7414 0.5411 0.081 Uiso 1 1 calc R . . . .
C12 C 0.34514(9) 0.68721(8) 0.61566(10) 0.0527(8) Uani 1 1 d . . . . .
H12A H 0.3311 0.6748 0.6296 0.063 Uiso 1 1 calc R . . . .
H12B H 0.3328 0.7052 0.6071 0.063 Uiso 1 1 calc R . . . .
C13 C 0.37261(14) 0.69986(15) 0.63486(14) 0.0851(15) Uani 1 1 d . . . . .
H13A H 0.3846 0.7151 0.6219 0.102 Uiso 1 1 calc R . . . .
H13B H 0.3869 0.6822 0.6402 0.102 Uiso 1 1 calc R . . . .
C14 C 0.36161(19) 0.71668(18) 0.6664(2) 0.108(2) Uani 1 1 d . . . . .
H14A H 0.3483 0.7351 0.6609 0.130 Uiso 1 1 calc R . . . .
H14B H 0.3485 0.7018 0.6787 0.130 Uiso 1 1 calc R . . . .
C15 C 0.3880(3) 0.7273(3) 0.6861(2) 0.149(4) Uani 1 1 d . . . . .
H15A H 0.3984 0.7454 0.6760 0.223 Uiso 1 1 calc GR . . . .
H15B H 0.4032 0.7101 0.6886 0.223 Uiso 1 1 calc GR . . . .
H15C H 0.3800 0.7337 0.7068 0.223 Uiso 1 1 calc GR . . . .
C3 C 0.43230(8) 0.55315(9) 0.48132(9) 0.0538(9) Uani 1 1 d D . . . .
H3 H 0.4541 0.5556 0.4766 0.065 Uiso 1 1 calc R . . . .
C1 C 0.3847(2) 0.52709(15) 0.49022(18) 0.124(3) Uani 1 1 d D . . . .
H1 H 0.3712 0.5092 0.4914 0.149 Uiso 1 1 calc R . . . .
C2 C 0.4151(2) 0.5267(2) 0.4802(2) 0.146(4) Uani 1 1 d D . . . .
H2 H 0.4242 0.5077 0.4723 0.175 Uiso 1 1 calc R . . . .


_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 2.134(2) 33_544 ?
Ni1 O1 2.134(2) . ?
Ni1 O2 2.118(2) . ?
Ni1 O2 2.118(2) 33_544 ?
Ni1 N1 2.019(3) 52_666 ?
Ni1 N1 2.019(3) 68_576 ?
Ni1 C7 2.463(3) 33_544 ?
S1 C4 1.619(5) . ?
S1 C1 1.623(8) . ?
O1 C7 1.279(4) . ?
O2 C7 1.252(4) . ?
O4 C23 1.307(4) . ?
O3 C23 1.208(4) . ?
N1 Ni1 2.019(3) 60_666 ?
N1 C11 1.325(4) . ?
N1 C10 1.379(4) . ?
N2 C11 1.352(4) . ?
N2 C9 1.398(4) . ?
N2 C16 1.470(4) . ?
C7 C6 1.500(4) . ?
C11 C12 1.489(5) . ?
C6 C8 1.339(4) . ?
C6 C5 1.503(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(4) . ?
C19 C20 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.448(4) . ?
C9 C10 1.363(4) . ?
C17 C16 1.517(4) . ?
C17 C22 1.396(5) . ?
C10 H10 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.516(5) . ?
C20 C23 1.500(4) . ?
C20 C21 1.391(5) . ?
C4 C3 1.565(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.584(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.465(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.337(11) . ?
C1 H1 0.9500 . ?
C1 C2 1.359(12) . ?
C2 H2 0.9500 . ?

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 82.76(13) . 33_544 ?
O1 Ni1 C7 87.72(10) . 33_544 ?
O1 Ni1 C7 31.28(9) 33_544 33_544 ?
O2 Ni1 O1 95.08(9) 33_544 . ?
O2 Ni1 O1 61.78(8) . . ?
O2 Ni1 O1 95.08(9) . 33_544 ?
O2 Ni1 O1 61.78(8) 33_544 33_544 ?
O2 Ni1 O2 150.33(14) . 33_544 ?
O2 Ni1 C7 30.54(10) 33_544 33_544 ?
O2 Ni1 C7 123.78(10) . 33_544 ?
N1 Ni1 O1 154.28(9) 68_576 33_544 ?
N1 Ni1 O1 93.38(10) 68_576 . ?
N1 Ni1 O1 93.38(10) 52_666 33_544 ?
N1 Ni1 O1 154.28(9) 52_666 . ?
N1 Ni1 O2 93.46(10) 68_576 33_544 ?
N1 Ni1 O2 105.50(10) 52_666 33_544 ?
N1 Ni1 O2 93.46(10) 52_666 . ?
N1 Ni1 O2 105.50(10) 68_576 . ?
N1 Ni1 N1 100.47(17) 68_576 52_666 ?
N1 Ni1 C7 123.52(10) 68_576 33_544 ?
N1 Ni1 C7 102.15(10) 52_666 33_544 ?
C4 S1 C1 96.9(4) . . ?
C7 O1 Ni1 88.72(19) . . ?
C7 O2 Ni1 90.19(18) . . ?
C11 N1 Ni1 130.5(2) . 60_666 ?
C11 N1 C10 106.4(3) . . ?
C10 N1 Ni1 119.2(2) . 60_666 ?
C11 N2 C9 107.8(3) . . ?
C11 N2 C16 124.4(3) . . ?
C9 N2 C16 125.8(3) . . ?
O1 C7 C6 120.1(3) . . ?
O2 C7 O1 119.2(3) . . ?
O2 C7 C6 120.7(3) . . ?
N1 C11 N2 110.6(3) . . ?
N1 C11 C12 124.9(3) . . ?
N2 C11 C12 124.5(3) . . ?
C7 C6 C5 115.9(3) . . ?
C8 C6 C7 117.7(3) . . ?
C8 C6 C5 126.3(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C6 C8 H8 116.0 . . ?
C6 C8 C9 128.0(3) . . ?
C9 C8 H8 116.0 . . ?
N2 C9 C8 122.1(3) . . ?
C10 C9 N2 105.1(3) . . ?
C10 C9 C8 132.1(3) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 C22 118.7(3) . . ?
C22 C17 C16 119.6(3) . . ?
N1 C10 H10 125.0 . . ?
C9 C10 N1 110.1(3) . . ?
C9 C10 H10 125.0 . . ?
N2 C16 C17 110.3(2) . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C6 C5 C4 112.5(3) . . ?
H5A C5 H5B 107.8 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
C19 C20 C23 120.4(3) . . ?
C19 C20 C21 119.9(3) . . ?
C21 C20 C23 119.6(3) . . ?
C5 C4 S1 124.3(3) . . ?
C5 C4 C3 126.6(4) . . ?
C3 C4 S1 109.1(3) . . ?
O4 C23 C20 112.2(3) . . ?
O3 C23 O4 124.5(3) . . ?
O3 C23 C20 123.3(3) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.2(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.6(5) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 113.2(7) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C3 H3 127.8 . . ?
C2 C3 C4 104.5(5) . . ?
C2 C3 H3 127.8 . . ?
S1 C1 H1 125.2 . . ?
C2 C1 S1 109.7(6) . . ?
C2 C1 H1 125.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?

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
Ni1 O1 C7 O2 -3.8(3) . . . . ?
Ni1 O1 C7 C6 175.2(3) . . . . ?
Ni1 O2 C7 O1 3.8(3) . . . . ?
Ni1 O2 C7 C6 -175.2(3) . . . . ?
Ni1 N1 C11 N2 -157.2(2) 60_666 . . . ?
Ni1 N1 C11 C12 24.6(5) 60_666 . . . ?
Ni1 N1 C10 C9 159.3(2) 60_666 . . . ?
S1 C4 C3 C2 4.4(5) . . . . ?
S1 C1 C2 C3 3.9(10) . . . . ?
O1 C7 C6 C8 -10.0(4) . . . . ?
O1 C7 C6 C5 172.9(3) . . . . ?
O2 C7 C6 C8 168.9(3) . . . . ?
O2 C7 C6 C5 -8.1(4) . . . . ?
N1 C11 C12 C13 78.2(5) . . . . ?
N2 C11 C12 C13 -99.7(5) . . . . ?
N2 C9 C10 N1 1.4(3) . . . . ?
C7 C6 C8 C9 173.9(3) . . . . ?
C7 C6 C5 C4 -72.2(4) . . . . ?
C11 N1 C10 C9 -0.9(4) . . . . ?
C11 N2 C9 C8 170.5(3) . . . . ?
C11 N2 C9 C10 -1.4(3) . . . . ?
C11 N2 C16 C17 -72.3(4) . . . . ?
C11 C12 C13 C14 -170.3(5) . . . . ?
C6 C8 C9 N2 157.3(3) . . . . ?
C6 C8 C9 C10 -33.3(5) . . . . ?
C6 C5 C4 S1 -40.1(4) . . . . ?
C6 C5 C4 C3 143.7(3) . . . . ?
C19 C18 C17 C16 177.2(3) . . . . ?
C19 C18 C17 C22 -0.1(6) . . . . ?
C19 C20 C23 O4 -0.1(5) . . . . ?
C19 C20 C23 O3 -179.9(4) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C18 C19 C20 C23 -176.5(3) . . . . ?
C18 C19 C20 C21 1.2(6) . . . . ?
C18 C17 C16 N2 -20.1(5) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
C8 C6 C5 C4 111.1(4) . . . . ?
C8 C9 C10 N1 -169.4(3) . . . . ?
C9 N2 C11 N1 0.9(4) . . . . ?
C9 N2 C11 C12 179.1(3) . . . . ?
C9 N2 C16 C17 89.3(4) . . . . ?
C17 C22 C21 C20 0.7(8) . . . . ?
C10 N1 C11 N2 0.0(4) . . . . ?
C10 N1 C11 C12 -178.2(3) . . . . ?
C16 N2 C11 N1 165.2(3) . . . . ?
C16 N2 C11 C12 -16.6(5) . . . . ?
C16 N2 C9 C8 6.5(4) . . . . ?
C16 N2 C9 C10 -165.4(3) . . . . ?
C16 C17 C22 C21 -177.3(5) . . . . ?
C5 C6 C8 C9 -9.5(5) . . . . ?
C5 C4 C3 C2 -178.9(5) . . . . ?
C20 C19 C18 C17 -0.5(5) . . . . ?
C4 S1 C1 C2 -0.5(6) . . . . ?
C4 C3 C2 C1 -5.2(9) . . . . ?
C23 C20 C21 C22 176.5(5) . . . . ?
C22 C17 C16 N2 157.1(4) . . . . ?
C21 C20 C23 O4 -177.8(4) . . . . ?
C21 C20 C23 O3 2.3(7) . . . . ?
C12 C13 C14 C15 176.6(7) . . . . ?
C1 S1 C4 C5 -179.0(4) . . . . ?
C1 S1 C4 C3 -2.2(4) . . . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1451223'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_audit_creation_date             2016-01-26
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.02(C2208 H2016 N192 O384 S96 Zn48), H2 O'
_chemical_formula_sum            'C46 H44 N4 O9 S2 Zn'
_chemical_formula_weight         926.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_H-M_alt        'I a -3 d'
_space_group_name_Hall           '-I 4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-1/4'

_cell_length_a                   42.5590(2)
_cell_length_b                   42.5590(2)
_cell_length_c                   42.5590(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     77085.8(11)
_cell_formula_units_Z            48
_cell_measurement_reflns_used    12318
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6227
_cell_measurement_theta_min      3.2811
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             23136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            31674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.777
_diffrn_reflns_theta_min         3.886
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.5281
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -48.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4835  125.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   89.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4530  -45.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   31.00   69.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4530  -30.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega -119.00  -85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.4835  -77.0000 -180.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0171492000
_diffrn_orient_matrix_UB_12      -0.0100832000
_diffrn_orient_matrix_UB_13      0.0302302000
_diffrn_orient_matrix_UB_21      -0.0314390000
_diffrn_orient_matrix_UB_22      -0.0112321000
_diffrn_orient_matrix_UB_23      0.0140862000
_diffrn_orient_matrix_UB_31      0.0054228000
_diffrn_orient_matrix_UB_32      -0.0328653000
_diffrn_orient_matrix_UB_33      -0.0140949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4252
_reflns_number_total             6325
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    ?
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6325
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1176P)²+158.9407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2479
_refine_special_details          ?
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35920(2) 0.89080(2) 0.1250 0.0652(3) Uani 1 2 d S T P . .
C1 C 0.38171(11) 0.86480(11) -0.05009(11) 0.0753(11) Uani 1 1 d . . . . .
C2 C 0.38794(10) 0.86715(10) -0.01579(10) 0.0681(10) Uani 1 1 d . . . . .
C3 C 0.41473(11) 0.88770(12) -0.00572(10) 0.0822(12) Uani 1 1 d D . . . .
H3A H 0.4333 0.8811 -0.0167 0.099 Uiso 0.480(7) 1 d R . . A 1
H3B H 0.4183 0.8843 0.0163 0.099 Uiso 0.480(7) 1 d R . . A 1
H3C H 0.4322 0.8849 -0.0197 0.099 Uiso 0.520(7) 1 d R . . A 2
H3D H 0.4212 0.8819 0.0151 0.099 Uiso 0.520(7) 1 d R . . A 2
C4 C 0.4104(3) 0.9224(2) -0.0105(3) 0.091(2) Uani 0.480(7) 1 d D . . A 1
C5 C 0.4299(4) 0.9444(4) -0.0212(6) 0.199(3) Uani 0.480(7) 1 d D . . A 1
H5 H 0.4504 0.9405 -0.0275 0.239 Uiso 0.480(7) 1 calc R . . A 1
C6 C 0.4148(5) 0.9760(3) -0.0217(7) 0.217(10) Uani 0.480(7) 1 d D . . A 1
H6 H 0.4248 0.9942 -0.0286 0.261 Uiso 0.480(7) 1 calc R . . A 1
C7 C 0.3853(4) 0.9754(2) -0.0111(5) 0.129(5) Uani 0.480(7) 1 d D . . A 1
H7 H 0.3723 0.9928 -0.0095 0.155 Uiso 0.480(7) 1 calc R . . A 1
S1 S 0.37477(12) 0.93822(9) -0.00103(14) 0.0979(11) Uani 0.480(7) 1 d D . . A 1
C4' C 0.4044(3) 0.92172(16) -0.0062(2) 0.091(2) Uani 0.520(7) 1 d D . . A 2
C5' C 0.3759(4) 0.9335(3) -0.0007(4) 0.0979(11) Uani 0.520(7) 1 d D . . A 2
H5' H 0.3585 0.9212 0.0043 0.117 Uiso 0.520(7) 1 calc R . . A 2
C6' C 0.3750(3) 0.9683(2) -0.0033(5) 0.129(5) Uani 0.520(7) 1 d D . . A 2
H6' H 0.3571 0.9804 -0.0002 0.155 Uiso 0.520(7) 1 calc R . . A 2
C7' C 0.4028(3) 0.9802(3) -0.0107(4) 0.217(10) Uani 0.520(7) 1 d D . . A 2
H7' H 0.4067 1.0015 -0.0135 0.261 Uiso 0.520(7) 1 calc R . . A 2
S1' S 0.43055(15) 0.95123(15) -0.0146(2) 0.199(3) Uani 0.520(7) 1 d D . . A 2
C8 C 0.36982(9) 0.85007(9) 0.00348(10) 0.0650(9) Uani 1 1 d . . . . .
H8 H 0.3554 0.8368 -0.0062 0.078 Uiso 1 1 calc R . . . .
C9 C 0.36984(9) 0.84969(9) 0.03736(10) 0.0631(9) Uani 1 1 d . . . . .
C10 C 0.37629(10) 0.87212(9) 0.05945(9) 0.0650(9) Uani 1 1 d . . . . .
H10 H 0.3845 0.8919 0.0551 0.078 Uiso 1 1 calc R . . . .
C11 C 0.35754(10) 0.83201(10) 0.08540(10) 0.0683(10) Uani 1 1 d . . . . .
C12 C 0.34240(11) 0.79624(9) 0.04170(12) 0.0749(11) Uani 1 1 d . . . . .
C13 C 0.30717(11) 0.80104(9) 0.04071(11) 0.0717(11) Uani 1 1 d . . . . .
C14 C 0.29374(10) 0.83087(8) 0.04111(10) 0.0641(9) Uani 1 1 d . . . . .
H14 H 0.3067 0.8485 0.0412 0.077 Uiso 1 1 calc R . . . .
C15 C 0.26170(10) 0.83461(8) 0.04139(9) 0.0645(10) Uani 1 1 d . . . . .
H15 H 0.2531 0.8547 0.0417 0.077 Uiso 1 1 calc R . . . .
C16 C 0.24216(11) 0.80872(9) 0.04117(12) 0.0775(12) Uani 1 1 d . . . . .
C17 C 0.25536(13) 0.77899(10) 0.03988(16) 0.1038(19) Uani 1 1 d . . . . .
H17 H 0.2424 0.7614 0.0389 0.125 Uiso 1 1 calc R . . . .
C18 C 0.28732(12) 0.77529(10) 0.04004(16) 0.1026(19) Uani 1 1 d . . . . .
H18 H 0.2958 0.7552 0.0397 0.123 Uiso 1 1 calc R . . . .
C19 C 0.20775(11) 0.81265(10) 0.04316(13) 0.0822(13) Uani 1 1 d . . . . .
C20 C 0.34718(12) 0.81112(11) 0.11148(11) 0.0825(13) Uani 1 1 d D . . . .
H20A H 0.3391 0.7920 0.1026 0.099 Uiso 0.447(10) 1 d R . . B 1
H20B H 0.3301 0.8213 0.1222 0.099 Uiso 0.447(10) 1 d R . . B 1
H20C H 0.3291 0.7993 0.1048 0.099 Uiso 0.553(10) 1 d R . . B 2
H20D H 0.3411 0.8238 0.1291 0.099 Uiso 0.553(10) 1 d R . . B 2
C21 C 0.3733(3) 0.8014(4) 0.1347(3) 0.110(4) Uani 0.447(10) 1 d D . . B 1
H21A H 0.3848 0.8198 0.1416 0.132 Uiso 0.447(10) 1 calc R . . B 1
H21B H 0.3879 0.7873 0.1245 0.132 Uiso 0.447(10) 1 calc R . . B 1
C22 C 0.3577(4) 0.7848(6) 0.1634(4) 0.148(5) Uani 0.447(10) 1 d D U . B 1
H22A H 0.3430 0.7991 0.1734 0.178 Uiso 0.447(10) 1 calc R . . B 1
H22B H 0.3460 0.7666 0.1563 0.178 Uiso 0.447(10) 1 calc R . . B 1
C23 C 0.3826(7) 0.7745(6) 0.1873(4) 0.260(13) Uani 0.447(10) 1 d D . . B 1
H23A H 0.3726 0.7643 0.2048 0.390 Uiso 0.447(10) 1 calc R . . B 1
H23B H 0.3970 0.7601 0.1775 0.390 Uiso 0.447(10) 1 calc R . . B 1
H23C H 0.3939 0.7926 0.1947 0.390 Uiso 0.447(10) 1 calc R . . B 1
C21' C 0.3737(3) 0.7880(3) 0.1210(3) 0.110(4) Uani 0.553(10) 1 d D . . B 2
H21C H 0.3923 0.7996 0.1273 0.132 Uiso 0.553(10) 1 calc R . . B 2
H21D H 0.3792 0.7747 0.1033 0.132 Uiso 0.553(10) 1 calc R . . B 2
C22' C 0.3617(4) 0.7676(3) 0.1487(3) 0.148(5) Uani 0.553(10) 1 d D . . B 2
H22C H 0.3411 0.7593 0.1436 0.178 Uiso 0.553(10) 1 calc R . . B 2
H22D H 0.3758 0.7499 0.1517 0.178 Uiso 0.553(10) 1 calc R . . B 2
C23' C 0.3597(7) 0.7864(5) 0.1794(3) 0.260(13) Uani 0.553(10) 1 d D . . B 2
H23D H 0.3523 0.7731 0.1960 0.390 Uiso 0.553(10) 1 calc R . . B 2
H23E H 0.3802 0.7943 0.1847 0.390 Uiso 0.553(10) 1 calc R . . B 2
H23F H 0.3455 0.8037 0.1767 0.390 Uiso 0.553(10) 1 calc R . . B 2
N1 N 0.36888(8) 0.86119(8) 0.08910(8) 0.0670(8) Uani 1 1 d . . . . .
N2 N 0.35794(8) 0.82414(7) 0.05469(8) 0.0663(8) Uani 1 1 d . . . . .
O1 O 0.40084(8) 0.87671(8) -0.06940(7) 0.0837(9) Uani 1 1 d . . . . .
O2 O 0.35741(7) 0.85118(8) -0.06055(7) 0.0784(8) Uani 1 1 d . . . . .
O3 O 0.19883(8) 0.84183(6) 0.04485(8) 0.0721(8) Uani 1 1 d . . . . .
H3 H 0.1804(10) 0.8474(9) 0.0481(9) 0.055(11) Uiso 1 1 d . . . . .
O4 O 0.18897(9) 0.79078(8) 0.04289(13) 0.1199(16) Uani 1 1 d . . . . .
O5 O 0.1250 0.77834(9) 0.02834(9) 0.0831(12) Uani 1 2 d DS T P . .
H5A H 0.1070(7) 0.7856(14) 0.0333(15) 0.125 Uiso 1 1 d DR . . . .


_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 C1 2.543(5) 60_566 ?
Zn1 C1 2.543(5) 69_675 ?
Zn1 N1 2.023(3) . ?
Zn1 N1 2.023(3) 38_554 ?
Zn1 O1 2.153(3) 60_566 ?
Zn1 O1 2.153(3) 69_675 ?
Zn1 O2 2.228(3) 69_675 ?
Zn1 O2 2.228(3) 60_566 ?
C1 Zn1 2.543(5) 54_664 ?
C1 C2 1.487(6) . ?
C1 O1 1.263(6) . ?
C1 O2 1.266(6) . ?
C2 C3 1.499(6) . ?
C2 C8 1.340(6) . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9598 . ?
C3 H3C 0.9602 . ?
C3 H3D 0.9600 . ?
C3 C4 1.502(9) . ?
C3 C4' 1.514(9) . ?
C4 C5 1.329(8) . ?
C4 S1 1.707(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.493(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.334(9) . ?
C7 H7 0.9300 . ?
C7 S1 1.699(8) . ?
C4' C5' 1.332(8) . ?
C4' S1' 1.717(8) . ?
C5' H5' 0.9300 . ?
C5' C6' 1.489(9) . ?
C6' H6' 0.9300 . ?
C6' C7' 1.323(8) . ?
C7' H7' 0.9300 . ?
C7' S1' 1.716(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.442(6) . ?
C9 C10 1.367(5) . ?
C9 N2 1.408(5) . ?
C10 H10 0.9300 . ?
C10 N1 1.381(5) . ?
C11 C20 1.489(6) . ?
C11 N1 1.342(5) . ?
C11 N2 1.349(6) . ?
C12 C13 1.514(6) . ?
C12 N2 1.467(5) . ?
C13 C14 1.392(5) . ?
C13 C18 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(5) . ?
C16 C17 1.385(6) . ?
C16 C19 1.476(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(7) . ?
C18 H18 0.9300 . ?
C19 O3 1.301(5) . ?
C19 O4 1.227(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9598 . ?
C20 H20C 0.9600 . ?
C20 H20D 0.9600 . ?
C20 C21 1.543(9) . ?
C20 C21' 1.550(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.561(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.535(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C21' C22' 1.554(9) . ?
C22' H22C 0.9700 . ?
C22' H22D 0.9700 . ?
C22' C23' 1.535(9) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
O1 Zn1 2.153(3) 54_664 ?
O2 Zn1 2.228(3) 54_664 ?
O3 H3 0.83(4) . ?
O5 H5A 0.854(10) . ?

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
C1 Zn1 C1 101.4(2) 69_675 60_566 ?
N1 Zn1 C1 103.17(14) . 69_675 ?
N1 Zn1 C1 120.82(15) . 60_566 ?
N1 Zn1 C1 120.82(15) 38_554 69_675 ?
N1 Zn1 C1 103.17(14) 38_554 60_566 ?
N1 Zn1 N1 108.5(2) 38_554 . ?
N1 Zn1 O1 91.94(12) 38_554 69_675 ?
N1 Zn1 O1 109.30(13) 38_554 60_566 ?
N1 Zn1 O1 109.30(13) . 69_675 ?
N1 Zn1 O1 91.94(12) . 60_566 ?
N1 Zn1 O2 149.75(13) 38_554 69_675 ?
N1 Zn1 O2 91.77(13) 38_554 60_566 ?
N1 Zn1 O2 91.77(13) . 69_675 ?
N1 Zn1 O2 149.75(13) . 60_566 ?
O1 Zn1 C1 118.26(16) 60_566 69_675 ?
O1 Zn1 C1 29.75(14) 60_566 60_566 ?
O1 Zn1 C1 29.75(14) 69_675 69_675 ?
O1 Zn1 C1 118.26(16) 69_675 60_566 ?
O1 Zn1 O1 143.69(19) 69_675 60_566 ?
O1 Zn1 O2 91.69(13) 60_566 69_675 ?
O1 Zn1 O2 59.56(12) 60_566 60_566 ?
O1 Zn1 O2 91.69(13) 69_675 60_566 ?
O1 Zn1 O2 59.56(12) 69_675 69_675 ?
O2 Zn1 C1 84.14(13) 60_566 69_675 ?
O2 Zn1 C1 29.85(13) 60_566 60_566 ?
O2 Zn1 C1 29.85(13) 69_675 69_675 ?
O2 Zn1 C1 84.14(13) 69_675 60_566 ?
O2 Zn1 O2 80.10(16) 69_675 60_566 ?
C2 C1 Zn1 175.9(3) . 54_664 ?
O1 C1 Zn1 57.7(2) . 54_664 ?
O1 C1 C2 119.8(4) . . ?
O1 C1 O2 118.8(4) . . ?
O2 C1 Zn1 61.2(2) . 54_664 ?
O2 C1 C2 121.4(4) . . ?
C1 C2 C3 117.1(4) . . ?
C8 C2 C1 117.5(4) . . ?
C8 C2 C3 125.4(4) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.1 . . ?
C2 C3 H3C 109.8 . . ?
C2 C3 H3D 109.5 . . ?
C2 C3 C4 116.3(6) . . ?
C2 C3 C4' 109.4(6) . . ?
H3A C3 H3B 107.5 . . ?
H3C C3 H3D 108.3 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 107.5 . . ?
C4' C3 H3C 109.7 . . ?
C4' C3 H3D 110.0 . . ?
C3 C4 S1 117.7(8) . . ?
C5 C4 C3 131.4(10) . . ?
C5 C4 S1 111.0(7) . . ?
C4 C5 H5 124.1 . . ?
C4 C5 C6 111.8(6) . . ?
C6 C5 H5 124.1 . . ?
C5 C6 H6 123.8 . . ?
C7 C6 C5 112.3(6) . . ?
C7 C6 H6 123.8 . . ?
C6 C7 H7 124.6 . . ?
C6 C7 S1 110.7(7) . . ?
S1 C7 H7 124.6 . . ?
C7 S1 C4 94.2(6) . . ?
C3 C4' S1' 120.9(9) . . ?
C5' C4' C3 128.5(8) . . ?
C5' C4' S1' 110.7(6) . . ?
C4' C5' H5' 123.7 . . ?
C4' C5' C6' 112.5(5) . . ?
C6' C5' H5' 123.7 . . ?
C5' C6' H6' 123.9 . . ?
C7' C6' C5' 112.1(6) . . ?
C7' C6' H6' 123.9 . . ?
C6' C7' H7' 124.3 . . ?
C6' C7' S1' 111.3(8) . . ?
S1' C7' H7' 124.3 . . ?
C7' S1' C4' 93.3(6) . . ?
C2 C8 H8 115.9 . . ?
C2 C8 C9 128.2(4) . . ?
C9 C8 H8 115.9 . . ?
C10 C9 C8 132.8(4) . . ?
C10 C9 N2 104.5(3) . . ?
N2 C9 C8 122.2(3) . . ?
C9 C10 H10 124.8 . . ?
C9 C10 N1 110.3(3) . . ?
N1 C10 H10 124.8 . . ?
N1 C11 C20 124.9(4) . . ?
N1 C11 N2 109.8(4) . . ?
N2 C11 C20 125.3(4) . . ?
N2 C12 C13 110.3(3) . . ?
C14 C13 C12 122.0(4) . . ?
C18 C13 C12 119.9(4) . . ?
C18 C13 C14 118.1(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 C19 120.4(4) . . ?
C17 C16 C19 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
O3 C19 C16 113.6(4) . . ?
O4 C19 C16 124.0(4) . . ?
O4 C19 O3 122.3(5) . . ?
C11 C20 H20A 108.5 . . ?
C11 C20 H20B 108.1 . . ?
C11 C20 H20C 109.2 . . ?
C11 C20 H20D 109.1 . . ?
C11 C20 C21 115.1(6) . . ?
C11 C20 C21' 110.9(5) . . ?
H20A C20 H20B 107.5 . . ?
H20C C20 H20D 108.0 . . ?
C21 C20 H20A 106.4 . . ?
C21 C20 H20B 111.0 . . ?
C21' C20 H20C 109.1 . . ?
C21' C20 H20D 110.4 . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C20 C21 C22 108.5(8) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C21 110.8(9) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21' H21C 110.0 . . ?
C20 C21' H21D 110.0 . . ?
C20 C21' C22' 108.4(7) . . ?
H21C C21' H21D 108.4 . . ?
C22' C21' H21C 110.0 . . ?
C22' C21' H21D 110.0 . . ?
C21' C22' H22C 109.3 . . ?
C21' C22' H22D 109.3 . . ?
H22C C22' H22D 107.9 . . ?
C23' C22' C21' 111.8(9) . . ?
C23' C22' H22C 109.3 . . ?
C23' C22' H22D 109.3 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C10 N1 Zn1 121.8(3) . . ?
C11 N1 Zn1 126.3(3) . . ?
C11 N1 C10 106.6(3) . . ?
C9 N2 C12 126.1(4) . . ?
C11 N2 C9 108.7(3) . . ?
C11 N2 C12 124.1(4) . . ?
C1 O1 Zn1 92.5(3) . 54_664 ?
C1 O2 Zn1 89.0(3) . 54_664 ?
C19 O3 H3 124(3) . . ?

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
C1 C2 C3 C4 68.8(7) . . . . ?
C1 C2 C3 C4' 79.6(5) . . . . ?
C1 C2 C8 C9 -175.9(4) . . . . ?
C2 C1 O1 Zn1 176.2(3) . . . 54_664 ?
C2 C1 O2 Zn1 -176.3(4) . . . 54_664 ?
C2 C3 C4 C5 -137.2(8) . . . . ?
C2 C3 C4 S1 42.7(8) . . . . ?
C2 C3 C4' C5' 31.6(5) . . . . ?
C2 C3 C4' S1' -148.4(5) . . . . ?
C2 C8 C9 C10 31.2(8) . . . . ?
C2 C8 C9 N2 -158.1(4) . . . . ?
C3 C2 C8 C9 6.2(7) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C3 C4 S1 C7 179.8(3) . . . . ?
C3 C4' C5' C6' 179.9(3) . . . . ?
C3 C4' S1' C7' 180.0(2) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C4 S1 C7 -0.4(4) . . . . ?
C5 C6 C7 S1 -0.8(7) . . . . ?
C6 C7 S1 C4 0.7(6) . . . . ?
S1 C4 C5 C6 0.0(4) . . . . ?
C4' C5' C6' C7' 0.2(6) . . . . ?
C5' C4' S1' C7' 0.0(4) . . . . ?
C5' C6' C7' S1' -0.2(7) . . . . ?
C6' C7' S1' C4' 0.1(6) . . . . ?
S1' C4' C5' C6' -0.1(4) . . . . ?
C8 C2 C3 C4 -113.3(6) . . . . ?
C8 C2 C3 C4' -102.5(6) . . . . ?
C8 C9 C10 N1 172.0(4) . . . . ?
C8 C9 N2 C11 -172.6(4) . . . . ?
C8 C9 N2 C12 -4.4(6) . . . . ?
C9 C10 N1 Zn1 -156.4(3) . . . . ?
C9 C10 N1 C11 -0.5(5) . . . . ?
C10 C9 N2 C11 0.4(4) . . . . ?
C10 C9 N2 C12 168.6(4) . . . . ?
C11 C20 C21 C22 170.1(12) . . . . ?
C11 C20 C21' C22' 178.6(8) . . . . ?
C12 C13 C14 C15 -177.5(4) . . . . ?
C12 C13 C18 C17 178.5(6) . . . . ?
C13 C12 N2 C9 -92.5(5) . . . . ?
C13 C12 N2 C11 74.0(5) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C14 C15 C16 C19 176.8(4) . . . . ?
C15 C16 C17 C18 2.5(9) . . . . ?
C15 C16 C19 O3 0.3(7) . . . . ?
C15 C16 C19 O4 179.5(5) . . . . ?
C16 C17 C18 C13 -1.6(11) . . . . ?
C17 C16 C19 O3 178.7(5) . . . . ?
C17 C16 C19 O4 -2.1(9) . . . . ?
C18 C13 C14 C15 1.1(7) . . . . ?
C19 C16 C17 C18 -175.9(6) . . . . ?
C20 C11 N1 Zn1 -26.8(6) . . . . ?
C20 C11 N1 C10 178.7(4) . . . . ?
C20 C11 N2 C9 -178.7(4) . . . . ?
C20 C11 N2 C12 12.8(7) . . . . ?
C20 C21 C22 C23 179.8(19) . . . . ?
C20 C21' C22' C23' -72.4(17) . . . . ?
N1 C11 C20 C21 -63.7(10) . . . . ?
N1 C11 C20 C21' -96.8(8) . . . . ?
N1 C11 N2 C9 -0.7(5) . . . . ?
N1 C11 N2 C12 -169.2(4) . . . . ?
N2 C9 C10 N1 0.1(5) . . . . ?
N2 C11 C20 C21 113.9(9) . . . . ?
N2 C11 C20 C21' 80.9(8) . . . . ?
N2 C11 N1 Zn1 155.2(3) . . . . ?
N2 C11 N1 C10 0.8(5) . . . . ?
N2 C12 C13 C14 21.3(6) . . . . ?
N2 C12 C13 C18 -157.4(5) . . . . ?
O1 C1 C2 C3 8.4(6) . . . . ?
O1 C1 C2 C8 -169.8(4) . . . . ?
O1 C1 O2 Zn1 4.0(4) . . . 54_664 ?
O2 C1 C2 C3 -171.3(4) . . . . ?
O2 C1 C2 C8 10.6(6) . . . . ?
O2 C1 O1 Zn1 -4.2(4) . . . 54_664 ?

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5A
 0.85 with sigma of 0.01
 C4-C5 = C6-C7 = C4'-C5' = C6'-C7'
 1.34 with sigma of 0.01
 C5-C6 = C5'-C6'
 1.5 with sigma of 0.01
 C4-S1 = C7-S1 = C4'-S1' = C7'-S1'
 1.72 with sigma of 0.01
 C20-C21 = C21-C22 = C22-C23 = C20-C21' = C21'-C22' = C22'-C23'
 1.54 with sigma of 0.01
 C20-C22 = C21-C23 = C20-C22' = C21'-C23'
 2.52 with sigma of 0.01
 C5-S1 \\sim C6-S1 \\sim C5'-S1' \\sim C6'-S1'
 with sigma of 0.01
 C4-C6 \\sim C5-C7 \\sim C4'-C6' \\sim C7'-C5'
 with sigma of 0.01
 C3-C4 \\sim C3-C4'
 with sigma of 0.01
3. Restrained planarity
 C3, C4, C5, C6, C7, S1
 with sigma of 0.01
 C3, C4', C5', C6', C7', S1'
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) = Uanis(C7')
Uanis(C7) = Uanis(C6')
Uanis(C21) = Uanis(C21')
Uanis(C23) = Uanis(C23')
Uanis(C22) = Uanis(C22')
Uanis(C5) = Uanis(S1')
Uanis(S1) = Uanis(C5')
Uanis(C4) = Uanis(C4')
5. Others
 Sof(H3C)=Sof(H3D)=Sof(C4')=Sof(C5')=Sof(H5')=Sof(C6')=Sof(H6')=Sof(C7')=
 Sof(H7')=Sof(S1')=1-FVAR(1)
 Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=
 Sof(S1)=FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(C21')=Sof(H21C)=Sof(H21D)=Sof(C22')=Sof(H22C)=
 Sof(H22D)=Sof(C23')=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(2)
6.a Riding coordinates:
 C3(H3A,H3B,H3C,H3D), C20(H20A,H20B,H20C,H20D)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C21'(H21C,H21D), C22'(H22C,H22D)
6.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23'(H23D,H23E,H23F)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C5'(H5'), C6'(H6'), C7'(H7'), C8(H8), C10(H10),
 C14(H14), C15(H15), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_SHELXL_version_number     2014/7
_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.
;

#===END
