# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_104k
_database_code_depnum_ccdc_archive 'CCDC 1405005'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 N6 O48 S3 Zn9, 3(H2 O), 4(O)'
_chemical_formula_sum            'C57 H60 N6 O55 S3 Zn9'
_chemical_formula_weight         2393.62
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.816(4)
_cell_length_b                   18.816(4)
_cell_length_c                   21.441(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6574(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    670
_cell_measurement_temperature    104
_cell_measurement_theta_max      23.957
_cell_measurement_theta_min      2.327
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3606
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19838
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.668
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      104
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.847
_reflns_number_gt                7628
_reflns_number_total             7900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Flack x determined using 3400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.074
_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)+(0.0546P)²+29.2088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.820(2) 0.180(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 O9-H9
 0.86 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O5: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O6WB)=1-FVAR(1)
 Sof(O6WA)=FVAR(1)
7.a Free rotating group:
 O4W(H4WA,H4WB)
7.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
7.c Ternary CH refined with riding coordinates:
 O9(H9)
7.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.54412(4) 0.65014(4) 0.51628(3) 0.00969(13) Uani 1 1 d . . . . .
Zn02 Zn 0.65578(4) 0.54462(4) 0.52862(3) 0.01286(14) Uani 1 1 d . . . . .
Zn03 Zn 0.74177(4) 0.74086(4) 0.54224(4) 0.01785(15) Uani 1 1 d . . . . .
S1 S 0.62409(9) 0.63127(9) 0.64373(6) 0.0148(3) Uani 1 1 d . . . . .
O9 O 0.6504(2) 0.6469(2) 0.49869(19) 0.0117(7) Uani 1 1 d D . . . .
H9 H 0.6614 0.6537 0.4528 0.014 Uiso 1 1 calc DR . . . .
O3 O 0.1724(3) 0.3919(3) 0.52521(19) 0.0125(8) Uani 1 1 d . . . . .
O4S O 0.6129(3) 0.6235(3) 0.7115(2) 0.0210(9) Uani 1 1 d . . . . .
O1W O 0.6802(3) 0.4548(3) 0.5625(2) 0.0227(10) Uani 1 1 d . . . . .
H1WA H 0.7166 0.4716 0.5982 0.034 Uiso 1 1 d GR . . . .
H1WB H 0.7058 0.4357 0.5328 0.034 Uiso 1 1 d GR . . . .
O2 O 0.4680(3) 0.5268(3) 0.5070(2) 0.0161(8) Uani 1 1 d . . . . .
O7 O 0.5228(3) 0.6627(3) 0.42202(19) 0.0149(8) Uani 1 1 d . . . . .
O1 O 0.5355(3) 0.4569(3) 0.5126(2) 0.0170(8) Uani 1 1 d . . . . .
O8 O 0.6558(3) 1.2077(3) 0.2891(2) 0.0176(8) Uani 1 1 d . . . . .
O2W O 0.6884(3) 0.5219(3) 0.4400(2) 0.0207(9) Uani 1 1 d . . . . .
H2WA H 0.7415 0.5197 0.4372 0.031 Uiso 1 1 d GR . . . .
H2WB H 0.6976 0.5632 0.4054 0.031 Uiso 1 1 d GR . . . .
O1S O 0.5524(3) 0.6294(3) 0.6143(2) 0.0162(8) Uani 1 1 d . . . . .
O4 O 0.0976(3) 0.2541(3) 0.5228(3) 0.0213(9) Uani 1 1 d . . . . .
O3S O 0.6333(3) 0.5621(3) 0.6202(2) 0.0189(9) Uani 1 1 d . . . . .
O6 O 0.3726(3) 0.1586(3) 0.5462(2) 0.0233(10) Uani 1 1 d . . . . .
O2S O 0.6993(3) 0.7103(3) 0.6289(2) 0.0194(9) Uani 1 1 d . . . . .
N2 N 0.6381(3) 1.1356(3) 0.3127(2) 0.0138(9) Uani 1 1 d . . . . .
N1 N 0.5399(3) 0.7373(3) 0.4033(2) 0.0129(9) Uani 1 1 d . . . . .
C11 C 0.5002(4) 0.8387(4) 0.3948(3) 0.0141(10) Uani 1 1 d . . . . .
H11 H 0.4601 0.8546 0.4009 0.017 Uiso 1 1 calc R . . . .
C1 C 0.3900(3) 0.3841(3) 0.5153(3) 0.0115(10) Uani 1 1 d . . . . .
C16 C 0.5373(4) 1.0010(4) 0.3450(3) 0.0140(10) Uani 1 1 d . . . . .
H16 H 0.4815 0.9621 0.3535 0.017 Uiso 1 1 calc R . . . .
C3 C 0.2423(3) 0.3163(3) 0.5193(3) 0.0122(10) Uani 1 1 d . . . . .
C2 C 0.3179(3) 0.3879(3) 0.5164(3) 0.0110(10) Uani 1 1 d . . . . .
H2 H 0.3204 0.4396 0.5152 0.013 Uiso 1 1 calc R . . . .
C15 C 0.5982(4) 0.9790(3) 0.3518(2) 0.0119(10) Uani 1 1 d . . . . .
C10 C 0.4836(4) 0.7614(4) 0.4128(3) 0.0150(11) Uani 1 1 d . . . . .
H10 H 0.4326 0.7249 0.4320 0.018 Uiso 1 1 calc R . . . .
C6 C 0.3858(4) 0.3085(4) 0.5206(3) 0.0146(11) Uani 1 1 d . . . . .
H6 H 0.4348 0.3057 0.5225 0.018 Uiso 1 1 calc R . . . .
O5 O 0.2410(4) 0.0910(3) 0.5215(5) 0.062(3) Uani 1 1 d . U . . .
C12 C 0.5760(4) 0.8941(4) 0.3675(2) 0.0122(10) Uani 1 1 d . . . . .
C7 C 0.4715(4) 0.4626(3) 0.5113(2) 0.0109(10) Uani 1 1 d . . . . .
C13 C 0.6318(4) 0.8657(4) 0.3577(3) 0.0145(11) Uani 1 1 d . . . . .
H13 H 0.6834 0.9008 0.3388 0.017 Uiso 1 1 calc R . . . .
C4 C 0.2382(4) 0.2405(4) 0.5212(3) 0.0162(11) Uani 1 1 d . . . . .
H4 H 0.1864 0.1914 0.5213 0.019 Uiso 1 1 calc R . . . .
C8 C 0.1651(3) 0.3220(4) 0.5221(3) 0.0124(10) Uani 1 1 d . . . . .
C19 C 0.6792(4) 1.0402(4) 0.3414(3) 0.0159(11) Uani 1 1 d . . . . .
H19 H 0.7222 1.0284 0.3480 0.019 Uiso 1 1 calc R . . . .
C17 C 0.5588(4) 1.0796(4) 0.3258(3) 0.0156(11) Uani 1 1 d . . . . .
H17 H 0.5177 1.0945 0.3218 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3097(4) 0.2366(4) 0.5232(3) 0.0162(12) Uani 1 1 d . . . . .
C14 C 0.6125(4) 0.7877(4) 0.3753(3) 0.0140(10) Uani 1 1 d . . . . .
H14 H 0.6503 0.7691 0.3677 0.017 Uiso 1 1 calc R . . . .
C9 C 0.3093(4) 0.1575(4) 0.5302(3) 0.0181(12) Uani 1 1 d . . . . .
C18 C 0.6982(4) 1.1172(4) 0.3218(3) 0.0167(11) Uani 1 1 d . . . . .
H18 H 0.7538 1.1577 0.3146 0.020 Uiso 1 1 calc R . . . .
O3W O 0.4411(2) 0.6570(3) 0.54401(19) 0.0128(8) Uani 1 1 d . . . . .
H3WA H 0.4110 0.6620 0.5102 0.019 Uiso 1 1 d GR . . . .
H3WB H 0.4534 0.7025 0.5705 0.019 Uiso 1 1 d GR . . . .
O4W O 0.5577(4) 0.3321(4) 0.4576(4) 0.0452(17) Uani 1 1 d . . . . .
H4WA H 0.5851 0.3517 0.4232 0.068 Uiso 1 1 d G . . . .
H4WB H 0.5301 0.3567 0.4660 0.068 Uiso 1 1 d G . . . .
O5W O 0.6667 0.3333 0.3695(5) 0.056(3) Uani 1 3 d S T P . .
O6WA O 0.7688(8) 0.4957(7) 0.6696(5) 0.046(4) Uani 0.61(2) 1 d . . . A 1
O6WB O 0.8270(13) 0.4918(11) 0.6352(9) 0.058(8) Uani 0.39(2) 1 d . . . 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
Zn01 O9 2.065(4) . ?
Zn01 O3 2.134(4) 2_665 ?
Zn01 O2 2.037(4) . ?
Zn01 O7 2.097(4) . ?
Zn01 O1S 2.158(4) . ?
Zn01 O3W 2.093(4) . ?
Zn02 O9 2.079(4) . ?
Zn02 O1W 2.091(5) . ?
Zn02 O1 2.056(5) . ?
Zn02 O2W 2.104(5) . ?
Zn02 O3S 2.069(4) . ?
Zn02 O6 2.179(5) 3_665 ?
Zn03 O9 1.978(4) . ?
Zn03 O4 1.939(5) 2_665 ?
Zn03 O2S 1.990(5) . ?
Zn03 O5 1.940(6) 3_665 ?
S1 O4S 1.465(4) . ?
S1 O1S 1.473(4) . ?
S1 O3S 1.484(5) . ?
S1 O2S 1.487(5) . ?
O9 H9 1.0000 . ?
O3 Zn01 2.134(4) 3_565 ?
O3 C8 1.253(7) . ?
O1W H1WA 0.9690 . ?
O1W H1WB 0.9689 . ?
O2 C7 1.246(7) . ?
O7 N1 1.335(6) . ?
O1 C7 1.261(7) . ?
O8 N2 1.325(6) . ?
O2W H2WA 1.0237 . ?
O2W H2WB 1.0234 . ?
O4 Zn03 1.939(5) 3_565 ?
O4 C8 1.275(7) . ?
O6 Zn02 2.179(5) 2_655 ?
O6 C9 1.231(8) . ?
N2 C17 1.357(8) . ?
N2 C18 1.352(8) . ?
N1 C10 1.360(8) . ?
N1 C14 1.352(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(8) . ?
C11 C12 1.406(8) . ?
C1 C2 1.394(8) . ?
C1 C6 1.391(8) . ?
C1 C7 1.509(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.409(8) . ?
C16 C17 1.386(8) . ?
C3 C2 1.387(8) . ?
C3 C4 1.390(8) . ?
C3 C8 1.510(8) . ?
C2 H2 0.9500 . ?
C15 C12 1.474(8) . ?
C15 C19 1.394(8) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.395(9) . ?
O5 Zn03 1.940(6) 2_655 ?
O5 C9 1.282(8) . ?
C12 C13 1.411(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C5 C9 1.492(8) . ?
C14 H14 0.9500 . ?
C18 H18 0.9500 . ?
O3W H3WA 0.9532 . ?
O3W H3WB 0.9545 . ?
O4W H4WA 0.8696 . ?
O4W H4WB 0.8702 . ?

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
O9 Zn01 O3 92.98(16) . 2_665 ?
O9 Zn01 O7 94.02(17) . . ?
O9 Zn01 O1S 90.79(16) . . ?
O9 Zn01 O3W 173.79(17) . . ?
O3 Zn01 O1S 94.03(17) 2_665 . ?
O2 Zn01 O9 95.08(17) . . ?
O2 Zn01 O3 171.70(17) . 2_665 ?
O2 Zn01 O7 88.26(18) . . ?
O2 Zn01 O1S 87.83(18) . . ?
O2 Zn01 O3W 87.28(17) . . ?
O7 Zn01 O3 89.22(16) . 2_665 ?
O7 Zn01 O1S 174.06(17) . . ?
O3W Zn01 O3 84.90(16) . 2_665 ?
O3W Zn01 O7 91.80(17) . . ?
O3W Zn01 O1S 83.55(16) . . ?
O9 Zn02 O1W 171.04(18) . . ?
O9 Zn02 O2W 93.62(17) . . ?
O9 Zn02 O6 87.12(17) . 3_665 ?
O1W Zn02 O2W 86.89(19) . . ?
O1W Zn02 O6 83.96(19) . 3_665 ?
O1 Zn02 O9 98.51(17) . . ?
O1 Zn02 O1W 90.43(19) . . ?
O1 Zn02 O2W 90.09(19) . . ?
O1 Zn02 O3S 93.17(19) . . ?
O1 Zn02 O6 174.15(18) . 3_665 ?
O2W Zn02 O6 88.0(2) . 3_665 ?
O3S Zn02 O9 92.13(17) . . ?
O3S Zn02 O1W 86.77(19) . . ?
O3S Zn02 O2W 172.90(18) . . ?
O3S Zn02 O6 88.18(19) . 3_665 ?
O9 Zn03 O2S 97.95(18) . . ?
O4 Zn03 O9 111.9(2) 2_665 . ?
O4 Zn03 O2S 107.4(2) 2_665 . ?
O4 Zn03 O5 105.1(2) 2_665 3_665 ?
O5 Zn03 O9 114.6(3) 3_665 . ?
O5 Zn03 O2S 120.0(3) 3_665 . ?
O4S S1 O1S 109.8(3) . . ?
O4S S1 O3S 108.9(3) . . ?
O4S S1 O2S 109.3(3) . . ?
O1S S1 O3S 109.9(3) . . ?
O1S S1 O2S 109.5(3) . . ?
O3S S1 O2S 109.5(3) . . ?
Zn01 O9 Zn02 117.83(19) . . ?
Zn01 O9 H9 108.6 . . ?
Zn02 O9 H9 108.6 . . ?
Zn03 O9 Zn01 108.03(19) . . ?
Zn03 O9 Zn02 104.98(18) . . ?
Zn03 O9 H9 108.6 . . ?
C8 O3 Zn01 143.0(4) . 3_565 ?
Zn02 O1W H1WA 114.6 . . ?
Zn02 O1W H1WB 114.9 . . ?
H1WA O1W H1WB 103.8 . . ?
C7 O2 Zn01 138.5(4) . . ?
N1 O7 Zn01 116.7(3) . . ?
C7 O1 Zn02 130.5(4) . . ?
Zn02 O2W H2WA 116.8 . . ?
Zn02 O2W H2WB 117.2 . . ?
H2WA O2W H2WB 100.9 . . ?
S1 O1S Zn01 124.1(3) . . ?
C8 O4 Zn03 117.1(4) . 3_565 ?
S1 O3S Zn02 125.8(3) . . ?
C9 O6 Zn02 146.0(5) . 2_655 ?
S1 O2S Zn03 122.2(3) . . ?
O8 N2 C17 119.3(5) . . ?
O8 N2 C18 120.2(5) . . ?
C18 N2 C17 120.5(5) . . ?
O7 N1 C10 119.1(5) . . ?
O7 N1 C14 119.9(5) . . ?
C14 N1 C10 121.0(5) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C2 C1 C7 119.4(5) . . ?
C6 C1 C2 119.5(5) . . ?
C6 C1 C7 121.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 C8 119.2(5) . . ?
C4 C3 C8 120.7(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C16 C15 C12 120.8(5) . . ?
C19 C15 C16 117.0(5) . . ?
C19 C15 C12 122.2(5) . . ?
N1 C10 C11 120.3(5) . . ?
N1 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C1 C6 H6 120.0 . . ?
C1 C6 C5 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C9 O5 Zn03 107.0(5) . 2_655 ?
C11 C12 C15 122.1(5) . . ?
C11 C12 C13 116.9(5) . . ?
C13 C12 C15 121.0(5) . . ?
O2 C7 O1 126.9(5) . . ?
O2 C7 C1 115.6(5) . . ?
O1 C7 C1 117.6(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
O3 C8 O4 125.6(5) . . ?
O3 C8 C3 118.2(5) . . ?
O4 C8 C3 116.2(5) . . ?
C15 C19 H19 119.3 . . ?
C18 C19 C15 121.5(6) . . ?
C18 C19 H19 119.3 . . ?
N2 C17 C16 120.7(6) . . ?
N2 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C6 C5 C9 117.5(5) . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 C9 122.4(6) . . ?
N1 C14 C13 120.3(5) . . ?
N1 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O6 C9 O5 123.1(6) . . ?
O6 C9 C5 119.3(6) . . ?
O5 C9 C5 117.5(6) . . ?
N2 C18 C19 120.3(6) . . ?
N2 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
Zn01 O3W H3WA 113.8 . . ?
Zn01 O3W H3WB 114.1 . . ?
H3WA O3W H3WB 104.7 . . ?
H4WA O4W H4WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn01 O3 C8 O4 -15.9(11) 3_565 . . . ?
Zn01 O3 C8 C3 166.3(4) 3_565 . . . ?
Zn01 O2 C7 O1 -15.0(10) . . . . ?
Zn01 O2 C7 C1 165.1(4) . . . . ?
Zn01 O7 N1 C10 -82.5(6) . . . . ?
Zn01 O7 N1 C14 97.4(5) . . . . ?
Zn02 O1 C7 O2 16.0(9) . . . . ?
Zn02 O1 C7 C1 -164.1(4) . . . . ?
Zn02 O6 C9 O5 49.4(13) 2_655 . . . ?
Zn02 O6 C9 C5 -133.5(7) 2_655 . . . ?
Zn03 O4 C8 O3 -9.3(8) 3_565 . . . ?
Zn03 O4 C8 C3 168.6(4) 3_565 . . . ?
Zn03 O5 C9 O6 2.7(11) 2_655 . . . ?
Zn03 O5 C9 C5 -174.4(5) 2_655 . . . ?
O4S S1 O1S Zn01 174.0(3) . . . . ?
O4S S1 O3S Zn02 -177.2(3) . . . . ?
O4S S1 O2S Zn03 175.0(3) . . . . ?
O7 N1 C10 C11 178.9(5) . . . . ?
O7 N1 C14 C13 -177.8(5) . . . . ?
O8 N2 C17 C16 173.9(5) . . . . ?
O8 N2 C18 C19 -174.6(5) . . . . ?
O1S S1 O3S Zn02 62.6(4) . . . . ?
O1S S1 O2S Zn03 -64.8(4) . . . . ?
O3S S1 O1S Zn01 -66.3(4) . . . . ?
O3S S1 O2S Zn03 55.8(4) . . . . ?
O2S S1 O1S Zn01 54.0(4) . . . . ?
O2S S1 O3S Zn02 -57.7(4) . . . . ?
C11 C12 C13 C14 -1.1(8) . . . . ?
C1 C6 C5 C4 -0.9(10) . . . . ?
C1 C6 C5 C9 -178.8(6) . . . . ?
C16 C15 C12 C11 -20.1(8) . . . . ?
C16 C15 C12 C13 162.2(5) . . . . ?
C16 C15 C19 C18 -3.7(8) . . . . ?
C3 C4 C5 C6 -2.6(10) . . . . ?
C3 C4 C5 C9 175.3(6) . . . . ?
C2 C1 C6 C5 3.9(9) . . . . ?
C2 C1 C7 O2 -2.5(8) . . . . ?
C2 C1 C7 O1 177.6(5) . . . . ?
C2 C3 C4 C5 2.9(9) . . . . ?
C2 C3 C8 O3 -3.9(8) . . . . ?
C2 C3 C8 O4 178.1(6) . . . . ?
C15 C16 C17 N2 0.8(9) . . . . ?
C15 C12 C13 C14 176.8(5) . . . . ?
C15 C19 C18 N2 0.6(9) . . . . ?
C10 N1 C14 C13 2.2(9) . . . . ?
C10 C11 C12 C15 -175.6(5) . . . . ?
C10 C11 C12 C13 2.2(8) . . . . ?
C6 C1 C2 C3 -3.6(8) . . . . ?
C6 C1 C7 O2 -179.6(6) . . . . ?
C6 C1 C7 O1 0.5(8) . . . . ?
C6 C5 C9 O6 14.9(10) . . . . ?
C6 C5 C9 O5 -167.9(8) . . . . ?
C12 C11 C10 N1 -1.3(9) . . . . ?
C12 C15 C19 C18 174.5(5) . . . . ?
C12 C13 C14 N1 -1.1(9) . . . . ?
C7 C1 C2 C3 179.2(5) . . . . ?
C7 C1 C6 C5 -179.0(5) . . . . ?
C4 C3 C2 C1 0.2(9) . . . . ?
C4 C3 C8 O3 174.3(6) . . . . ?
C4 C3 C8 O4 -3.7(8) . . . . ?
C4 C5 C9 O6 -163.0(6) . . . . ?
C4 C5 C9 O5 14.2(11) . . . . ?
C8 C3 C2 C1 178.5(5) . . . . ?
C8 C3 C4 C5 -175.3(6) . . . . ?
C19 C15 C12 C11 161.8(6) . . . . ?
C19 C15 C12 C13 -15.9(8) . . . . ?
C17 N2 C18 C19 3.3(9) . . . . ?
C17 C16 C15 C12 -175.3(5) . . . . ?
C17 C16 C15 C19 2.9(8) . . . . ?
C14 N1 C10 C11 -1.0(9) . . . . ?
C18 N2 C17 C16 -4.0(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id '104K '
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.820(2)
2 0.180(2)

####################################################################### 
# 
# 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_298k
_database_code_depnum_ccdc_archive 'CCDC 1405006'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 N6 O48 S3 Zn9, 4.21(O)'
_chemical_formula_sum            'C57 H54 N6 O51.20 S3 Zn9'
_chemical_formula_weight         2326.82
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.798(19)
_cell_length_b                   18.798
_cell_length_c                   21.57(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6602(15)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    298
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3497
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20095
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.874
_diffrn_reflns_theta_min         2.167
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                6786
_reflns_number_total             7886
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.057(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0806P)²+6.5153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8142(11) 0.1858(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Uiso: O5W(0.05) O6W(0.05)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
4.b Ternary CH refined with riding coordinates:
 O9(H9)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn -0.54361(6) -0.65050(6) -0.51798(4) 0.0206(2) Uani 1 1 d . . . . .
Zn02 Zn -0.65404(6) -0.54517(6) -0.52647(5) 0.0241(2) Uani 1 1 d . . . . .
Zn03 Zn -0.74114(6) -0.74145(6) -0.54167(5) 0.0273(2) Uani 1 1 d . . . . .
S1 S -0.62725(14) -0.63248(15) -0.64281(9) 0.0271(4) Uani 1 1 d . . . . .
O9 O -0.6502(3) -0.6483(3) -0.4982(2) 0.0209(11) Uani 1 1 d . . . . .
H9 H -0.6603 -0.6555 -0.4535 0.025 Uiso 1 1 calc R . . . .
O3 O -0.1718(4) -0.3902(4) -0.5265(3) 0.0246(12) Uani 1 1 d . . . . .
O4S O -0.6168(5) -0.6245(5) -0.7099(3) 0.0424(17) Uani 1 1 d . . . . .
O1W O -0.6755(6) -0.4513(6) -0.5586(5) 0.053(2) Uani 1 1 d . . . . .
H1WA H -0.6283 -0.4018 -0.5646 0.079 Uiso 1 1 d GR . . . .
H1WB H -0.7068 -0.4405 -0.5317 0.079 Uiso 1 1 d GR . . . .
O2 O -0.4673(4) -0.5280(4) -0.5088(4) 0.0329(15) Uani 1 1 d . . . . .
O7 O -0.5214(5) -0.6627(5) -0.4246(3) 0.0350(15) Uani 1 1 d . . . . .
O1 O -0.5342(4) -0.4582(4) -0.5131(4) 0.0348(16) Uani 1 1 d . . . . .
O8 O -0.6555(5) -1.2069(4) -0.2933(4) 0.0392(16) Uani 1 1 d . . . . .
O2W O -0.6850(6) -0.5228(6) -0.4387(4) 0.047(2) Uani 1 1 d . . . . .
H2WA H -0.7386 -0.5294 -0.4358 0.070 Uiso 1 1 d GR . . . .
H2WB H -0.6502 -0.4686 -0.4226 0.070 Uiso 1 1 d GR . . . .
O1S O -0.5559(4) -0.6318(5) -0.6144(3) 0.0324(14) Uani 1 1 d . . . . .
O4 O -0.0985(4) -0.2531(5) -0.5235(5) 0.0427(19) Uani 1 1 d . . . . .
O3S O -0.6359(5) -0.5643(5) -0.6183(3) 0.0372(16) Uani 1 1 d . . . . .
O6 O -0.3781(5) -0.1628(5) -0.5427(4) 0.045(2) Uani 1 1 d . . . . .
O2S O -0.7022(4) -0.7110(5) -0.6276(3) 0.0361(15) Uani 1 1 d . . . . .
N2 N -0.6379(5) -1.1345(5) -0.3153(3) 0.0281(15) Uani 1 1 d . . . . .
N1 N -0.5389(5) -0.7379(5) -0.4052(3) 0.0289(16) Uani 1 1 d . . . . .
C11 C -0.5012(6) -0.8393(6) -0.3962(4) 0.0324(18) Uani 1 1 d . . . . .
H11 H -0.4621 -0.8552 -0.4022 0.039 Uiso 1 1 calc R . . . .
C1 C -0.3900(5) -0.3852(5) -0.5157(4) 0.0189(13) Uani 1 1 d . . . . .
C16 C -0.5378(6) -0.9999(6) -0.3456(4) 0.0310(18) Uani 1 1 d . . . . .
H16 H -0.4831 -0.9618 -0.3538 0.037 Uiso 1 1 calc R . . . .
C3 C -0.2422(5) -0.3157(5) -0.5205(4) 0.0195(15) Uani 1 1 d . . . . .
C2 C -0.3171(5) -0.3878(5) -0.5174(4) 0.0188(14) Uani 1 1 d . . . . .
H2 H -0.3189 -0.4381 -0.5166 0.023 Uiso 1 1 calc R . . . .
C15 C -0.5977(6) -0.9781(6) -0.3527(4) 0.0261(17) Uani 1 1 d . . . . .
C10 C -0.4845(6) -0.7633(6) -0.4146(5) 0.035(2) Uani 1 1 d . . . . .
H10 H -0.4348 -0.7284 -0.4340 0.041 Uiso 1 1 calc R . . . .
C6 C -0.3868(6) -0.3101(5) -0.5200(4) 0.0236(16) Uani 1 1 d . . . . .
H6 H -0.4351 -0.3077 -0.5201 0.028 Uiso 1 1 calc R . . . .
O5 O -0.2443(5) -0.0928(5) -0.5262(5) 0.049(2) Uani 1 1 d . . . . .
C12 C -0.5751(6) -0.8930(6) -0.3689(4) 0.0267(17) Uani 1 1 d . . . . .
C7 C -0.4706(5) -0.4636(5) -0.5123(4) 0.0219(15) Uani 1 1 d . . . . .
C13 C -0.6302(7) -0.8645(7) -0.3590(5) 0.034(2) Uani 1 1 d . . . . .
H13 H -0.6804 -0.8986 -0.3401 0.040 Uiso 1 1 calc R . . . .
C4 C -0.2401(5) -0.2405(5) -0.5233(4) 0.0247(15) Uani 1 1 d . . . . .
H4 H -0.1900 -0.1917 -0.5245 0.030 Uiso 1 1 calc R . . . .
C8 C -0.1653(5) -0.3209(5) -0.5237(4) 0.0229(16) Uani 1 1 d . . . . .
C19 C -0.6785(7) -1.0389(6) -0.3426(4) 0.0344(19) Uani 1 1 d . . . . .
H19 H -0.7206 -1.0272 -0.3484 0.041 Uiso 1 1 calc R . . . .
C17 C -0.5594(6) -1.0787(6) -0.3263(4) 0.0328(19) Uani 1 1 d . . . . .
H17 H -0.5188 -1.0927 -0.3209 0.039 Uiso 1 1 calc R . . . .
C5 C -0.3121(5) -0.2390(5) -0.5242(4) 0.0245(17) Uani 1 1 d . . . . .
C14 C -0.6109(7) -0.7865(6) -0.3770(4) 0.032(2) Uani 1 1 d . . . . .
H14 H -0.6474 -0.7677 -0.3695 0.039 Uiso 1 1 calc R . . . .
C9 C -0.3121(6) -0.1597(6) -0.5311(5) 0.0284(19) Uani 1 1 d . . . . .
C18 C -0.6966(6) -1.1157(7) -0.3241(5) 0.0343(19) Uani 1 1 d . . . . .
H18 H -0.7511 -1.1556 -0.3175 0.041 Uiso 1 1 calc R . . . .
O3W O -0.4418(4) -0.6581(4) -0.5474(3) 0.0286(13) Uani 1 1 d . . . . .
H3WA H -0.4556 -0.6992 -0.5745 0.043 Uiso 1 1 d GR . . . .
H3WB H -0.4163 -0.6670 -0.5156 0.043 Uiso 1 1 d GR . . . .
O4W O -0.5610(11) -0.3300(9) -0.4473(10) 0.112(8) Uani 0.93(5) 1 d . . . . .
O5W O -0.6667 -0.3333 -0.3721(16) 0.050 Uiso 0.40(4) 3 d S T P . .
O6W O -0.5179(17) -0.3346(18) -0.6377(11) 0.050 Uiso 0.34(2) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O9 2.069(6) . ?
Zn01 O3 2.143(6) 2_445 ?
Zn01 O2 2.025(7) . ?
Zn01 O7 2.093(7) . ?
Zn01 O1S 2.141(7) . ?
Zn01 O3W 2.089(7) . ?
Zn02 O9 2.067(6) . ?
Zn02 O1W 2.115(8) . ?
Zn02 O1 2.037(7) . ?
Zn02 O2W 2.084(8) . ?
Zn02 O3S 2.072(7) . ?
Zn02 O6 2.166(8) 3_445 ?
Zn03 O9 1.968(5) . ?
Zn03 O4 1.942(7) 2_445 ?
Zn03 O2S 1.970(7) . ?
Zn03 O5 1.928(8) 3_445 ?
S1 O4S 1.457(7) . ?
S1 O1S 1.469(7) . ?
S1 O3S 1.468(7) . ?
S1 O2S 1.481(8) . ?
O9 H9 0.9800 . ?
O3 Zn01 2.143(6) 3_545 ?
O3 C8 1.246(11) . ?
O1W H1WA 0.9182 . ?
O1W H1WB 0.9190 . ?
O2 C7 1.246(11) . ?
O7 N1 1.348(10) . ?
O1 C7 1.248(11) . ?
O8 N2 1.316(10) . ?
O2W H2WA 0.9541 . ?
O2W H2WB 0.9598 . ?
O4 Zn03 1.942(7) 3_545 ?
O4 C8 1.265(11) . ?
O6 Zn02 2.166(7) 2_455 ?
O6 C9 1.238(12) . ?
N2 C17 1.337(13) . ?
N2 C18 1.330(13) . ?
N1 C10 1.342(13) . ?
N1 C14 1.342(13) . ?
C11 H11 0.9300 . ?
C11 C10 1.361(14) . ?
C11 C12 1.377(14) . ?
C1 C2 1.395(11) . ?
C1 C6 1.387(11) . ?
C1 C7 1.496(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(13) . ?
C16 C17 1.390(14) . ?
C3 C2 1.384(11) . ?
C3 C4 1.395(11) . ?
C3 C8 1.499(11) . ?
C2 H2 0.9300 . ?
C15 C12 1.478(12) . ?
C15 C19 1.387(15) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.375(12) . ?
O5 Zn03 1.928(7) 2_455 ?
O5 C9 1.271(13) . ?
C12 C13 1.399(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.367(14) . ?
C17 H17 0.9300 . ?
C5 C9 1.498(12) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
O3W H3WA 0.8962 . ?
O3W H3WB 0.8985 . ?

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
O9 Zn01 O3 91.7(2) . 2_445 ?
O9 Zn01 O7 93.0(3) . . ?
O9 Zn01 O1S 90.7(2) . . ?
O9 Zn01 O3W 173.7(3) . . ?
O3 Zn01 O1S 93.3(3) 2_445 . ?
O2 Zn01 O9 95.7(3) . . ?
O2 Zn01 O3 172.2(3) . 2_445 ?
O2 Zn01 O7 87.9(3) . . ?
O2 Zn01 O1S 89.0(3) . . ?
O2 Zn01 O3W 87.4(3) . . ?
O7 Zn01 O3 89.4(3) . 2_445 ?
O7 Zn01 O1S 175.4(3) . . ?
O3W Zn01 O3 85.4(3) . 2_445 ?
O3W Zn01 O7 92.6(3) . . ?
O3W Zn01 O1S 83.9(3) . . ?
O9 Zn02 O1W 171.9(3) . . ?
O9 Zn02 O2W 93.7(3) . . ?
O9 Zn02 O3S 91.9(2) . . ?
O9 Zn02 O6 89.0(3) . 3_445 ?
O1W Zn02 O6 82.9(4) . 3_445 ?
O1 Zn02 O9 99.6(3) . . ?
O1 Zn02 O1W 88.4(3) . . ?
O1 Zn02 O2W 91.0(4) . . ?
O1 Zn02 O3S 93.6(3) . . ?
O1 Zn02 O6 171.2(3) . 3_445 ?
O2W Zn02 O1W 86.6(4) . . ?
O2W Zn02 O6 86.8(4) . 3_445 ?
O3S Zn02 O1W 87.0(3) . . ?
O3S Zn02 O2W 172.1(3) . . ?
O3S Zn02 O6 87.7(3) . 3_445 ?
O9 Zn03 O2S 99.1(3) . . ?
O4 Zn03 O9 112.7(3) 2_445 . ?
O4 Zn03 O2S 107.9(4) 2_445 . ?
O5 Zn03 O9 115.1(3) 3_445 . ?
O5 Zn03 O4 107.3(3) 3_445 2_445 ?
O5 Zn03 O2S 114.5(4) 3_445 . ?
O4S S1 O1S 109.7(4) . . ?
O4S S1 O3S 109.7(5) . . ?
O4S S1 O2S 109.5(5) . . ?
O1S S1 O3S 109.9(4) . . ?
O1S S1 O2S 109.0(4) . . ?
O3S S1 O2S 109.0(5) . . ?
Zn01 O9 Zn02 116.5(2) . . ?
Zn01 O9 H9 108.9 . . ?
Zn02 O9 H9 108.9 . . ?
Zn03 O9 Zn01 107.7(3) . . ?
Zn03 O9 Zn02 105.8(3) . . ?
Zn03 O9 H9 108.9 . . ?
C8 O3 Zn01 144.6(6) . 3_545 ?
Zn02 O1W H1WA 113.6 . . ?
Zn02 O1W H1WB 112.7 . . ?
H1WA O1W H1WB 105.4 . . ?
C7 O2 Zn01 138.4(6) . . ?
N1 O7 Zn01 117.1(5) . . ?
C7 O1 Zn02 131.0(6) . . ?
Zn02 O2W H2WA 114.6 . . ?
Zn02 O2W H2WB 115.7 . . ?
H2WA O2W H2WB 103.2 . . ?
S1 O1S Zn01 125.3(4) . . ?
C8 O4 Zn03 115.8(6) . 3_545 ?
S1 O3S Zn02 126.6(4) . . ?
C9 O6 Zn02 146.2(7) . 2_455 ?
S1 O2S Zn03 121.8(4) . . ?
O8 N2 C17 118.9(8) . . ?
O8 N2 C18 120.9(8) . . ?
C18 N2 C17 120.2(8) . . ?
C10 N1 O7 119.7(8) . . ?
C10 N1 C14 121.0(8) . . ?
C14 N1 O7 119.3(8) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(10) . . ?
C12 C11 H11 119.6 . . ?
C2 C1 C7 119.8(7) . . ?
C6 C1 C2 119.4(7) . . ?
C6 C1 C7 120.8(8) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(9) . . ?
C17 C16 H16 119.9 . . ?
C2 C3 C4 119.6(8) . . ?
C2 C3 C8 118.7(7) . . ?
C4 C3 C8 121.6(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C16 C15 C12 120.8(9) . . ?
C19 C15 C16 117.1(9) . . ?
C19 C15 C12 122.1(9) . . ?
N1 C10 C11 120.9(10) . . ?
N1 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 H6 120.1 . . ?
C9 O5 Zn03 110.9(7) . 2_455 ?
C11 C12 C15 122.2(8) . . ?
C11 C12 C13 117.0(9) . . ?
C13 C12 C15 120.8(9) . . ?
O2 C7 O1 126.5(8) . . ?
O2 C7 C1 116.1(8) . . ?
O1 C7 C1 117.3(8) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
O3 C8 O4 125.6(8) . . ?
O3 C8 C3 118.4(7) . . ?
O4 C8 C3 116.0(8) . . ?
C15 C19 H19 119.8 . . ?
C18 C19 C15 120.5(9) . . ?
C18 C19 H19 119.8 . . ?
N2 C17 C16 120.6(9) . . ?
N2 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C6 C5 C9 117.7(8) . . ?
C4 C5 C6 121.3(8) . . ?
C4 C5 C9 121.0(8) . . ?
N1 C14 C13 119.4(9) . . ?
N1 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O6 C9 O5 123.4(9) . . ?
O6 C9 C5 118.1(9) . . ?
O5 C9 C5 118.5(9) . . ?
N2 C18 C19 121.4(10) . . ?
N2 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
Zn01 O3W H3WA 112.1 . . ?
Zn01 O3W H3WB 111.8 . . ?
H3WA O3W H3WB 106.9 . . ?

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
Zn01 O3 C8 O4 14.2(17) 3_545 . . . ?
Zn01 O3 C8 C3 -166.0(7) 3_545 . . . ?
Zn01 O2 C7 O1 14.2(16) . . . . ?
Zn01 O2 C7 C1 -166.0(7) . . . . ?
Zn01 O7 N1 C10 82.3(10) . . . . ?
Zn01 O7 N1 C14 -97.5(9) . . . . ?
Zn02 O1 C7 O2 -14.0(14) . . . . ?
Zn02 O1 C7 C1 166.3(6) . . . . ?
Zn02 O6 C9 O5 -39(2) 2_455 . . . ?
Zn02 O6 C9 C5 142.5(11) 2_455 . . . ?
Zn03 O4 C8 O3 9.7(14) 3_545 . . . ?
Zn03 O4 C8 C3 -170.0(6) 3_545 . . . ?
Zn03 O5 C9 O6 -1.8(14) 2_455 . . . ?
Zn03 O5 C9 C5 176.5(7) 2_455 . . . ?
O4S S1 O1S Zn01 -175.3(5) . . . . ?
O4S S1 O3S Zn02 179.1(5) . . . . ?
O4S S1 O2S Zn03 -176.4(5) . . . . ?
O7 N1 C10 C11 -179.2(9) . . . . ?
O7 N1 C14 C13 177.8(9) . . . . ?
O8 N2 C17 C16 -175.8(9) . . . . ?
O8 N2 C18 C19 175.2(9) . . . . ?
O1S S1 O3S Zn02 -60.2(7) . . . . ?
O1S S1 O2S Zn03 63.6(6) . . . . ?
O3S S1 O1S Zn01 64.1(6) . . . . ?
O3S S1 O2S Zn03 -56.4(6) . . . . ?
O2S S1 O1S Zn01 -55.3(6) . . . . ?
O2S S1 O3S Zn02 59.2(7) . . . . ?
C11 C12 C13 C14 1.0(14) . . . . ?
C1 C6 C5 C4 -1.0(14) . . . . ?
C1 C6 C5 C9 177.8(8) . . . . ?
C16 C15 C12 C11 20.9(12) . . . . ?
C16 C15 C12 C13 -161.5(9) . . . . ?
C16 C15 C19 C18 2.4(13) . . . . ?
C3 C4 C5 C6 2.5(14) . . . . ?
C3 C4 C5 C9 -176.2(8) . . . . ?
C2 C1 C6 C5 -1.8(13) . . . . ?
C2 C1 C7 O2 2.7(12) . . . . ?
C2 C1 C7 O1 -177.5(8) . . . . ?
C2 C3 C4 C5 -1.3(13) . . . . ?
C2 C3 C8 O3 3.3(12) . . . . ?
C2 C3 C8 O4 -176.9(9) . . . . ?
C15 C16 C17 N2 1.0(14) . . . . ?
C15 C12 C13 C14 -176.7(9) . . . . ?
C15 C19 C18 N2 0.1(15) . . . . ?
C10 N1 C14 C13 -2.0(15) . . . . ?
C10 C11 C12 C15 175.3(9) . . . . ?
C10 C11 C12 C13 -2.4(14) . . . . ?
C6 C1 C2 C3 3.0(12) . . . . ?
C6 C1 C7 O2 179.8(8) . . . . ?
C6 C1 C7 O1 -0.4(12) . . . . ?
C6 C5 C9 O6 -11.4(14) . . . . ?
C6 C5 C9 O5 170.1(10) . . . . ?
C12 C11 C10 N1 1.7(15) . . . . ?
C12 C15 C19 C18 -176.1(8) . . . . ?
C12 C13 C14 N1 1.2(15) . . . . ?
C7 C1 C2 C3 -179.8(7) . . . . ?
C7 C1 C6 C5 -178.9(8) . . . . ?
C4 C3 C2 C1 -1.5(12) . . . . ?
C4 C3 C8 O3 -173.8(8) . . . . ?
C4 C3 C8 O4 6.0(13) . . . . ?
C4 C5 C9 O6 167.3(9) . . . . ?
C4 C5 C9 O5 -11.1(15) . . . . ?
C8 C3 C2 C1 -178.6(7) . . . . ?
C8 C3 C4 C5 175.8(8) . . . . ?
C19 C15 C12 C11 -160.7(9) . . . . ?
C19 C15 C12 C13 16.9(12) . . . . ?
C17 N2 C18 C19 -2.1(15) . . . . ?
C17 C16 C15 C12 175.6(8) . . . . ?
C17 C16 C15 C19 -2.9(13) . . . . ?
C14 N1 C10 C11 0.6(15) . . . . ?
C18 N2 C17 C16 1.5(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8142(11)
2 0.1858(11)

####################################################################### 
# 
# 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_323k
_database_code_depnum_ccdc_archive 'CCDC 1405007'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H54 N6 O48 S3 Zn9, 0.96(O)'
_chemical_formula_sum            'C57 H54 N6 O48.96 S3 Zn9'
_chemical_formula_weight         2290.93
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.795(18)
_cell_length_b                   18.795
_cell_length_c                   21.47(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6568(14)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    323
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.591
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3443
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20037
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.905
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.831
_reflns_number_gt                6921
_reflns_number_total             7879
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Flack x determined using 2860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.066
_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)+(0.0803P)²+2.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.815(3) 0.185(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Uiso: O4W(0.05)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
4.b Ternary CH refined with riding coordinates:
 O9(H9)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.54339(5) 0.65067(5) 0.51768(4) 0.02233(18) Uani 1 1 d . . . . .
Zn02 Zn 0.65347(5) 0.54584(6) 0.52644(5) 0.0290(2) Uani 1 1 d . . . . .
Zn03 Zn 0.74069(5) 0.74187(5) 0.54197(5) 0.0291(2) Uani 1 1 d . . . . .
S1 S 0.62713(13) 0.63252(13) 0.64332(8) 0.0307(4) Uani 1 1 d . . . . .
O9 O 0.6504(3) 0.6485(3) 0.4975(2) 0.0236(10) Uani 1 1 d . . . . .
H9 H 0.6608 0.6558 0.4526 0.028 Uiso 1 1 calc R . . . .
O3 O 0.1726(3) 0.3903(3) 0.5263(3) 0.0263(11) Uani 1 1 d . . . . .
O4S O 0.6171(5) 0.6247(5) 0.7112(3) 0.0517(18) Uani 1 1 d . . . . .
O1W O 0.6733(6) 0.4482(6) 0.5592(5) 0.077(3) Uani 1 1 d . . . . .
H1WA H 0.7224 0.4523 0.5900 0.116 Uiso 1 1 d GR . . . .
H1WB H 0.6365 0.3825 0.5486 0.116 Uiso 1 1 d GR . . . .
O2 O 0.4676(4) 0.5279(3) 0.5076(3) 0.0356(13) Uani 1 1 d . . . . .
O7 O 0.5218(4) 0.6633(4) 0.4240(2) 0.0329(12) Uani 1 1 d . . . . .
O1 O 0.5349(4) 0.4591(4) 0.5141(4) 0.0419(15) Uani 1 1 d . . . . .
O8 O 0.6564(4) 1.2078(4) 0.2954(3) 0.0432(14) Uani 1 1 d . . . . .
O2W O 0.6847(6) 0.5221(6) 0.4390(3) 0.058(2) Uani 1 1 d . . . . .
H2WA H 0.6518 0.4701 0.4269 0.088 Uiso 1 1 d GR . . . .
H2WB H 0.7360 0.5307 0.4382 0.088 Uiso 1 1 d GR . . . .
O1S O 0.5557(4) 0.6317(4) 0.6145(3) 0.0385(14) Uani 1 1 d . . . . .
O4 O 0.0976(4) 0.2520(4) 0.5248(4) 0.0429(15) Uani 1 1 d . . . . .
O3S O 0.6382(5) 0.5659(4) 0.6182(3) 0.0435(16) Uani 1 1 d . . . . .
O6 O 0.3800(5) 0.1634(4) 0.5405(4) 0.0513(19) Uani 1 1 d . . . . .
O2S O 0.7027(4) 0.7109(4) 0.6282(3) 0.0433(15) Uani 1 1 d . . . . .
N2 N 0.6386(4) 1.1354(4) 0.3167(3) 0.0304(14) Uani 1 1 d . . . . .
N1 N 0.5387(5) 0.7384(4) 0.4043(3) 0.0318(15) Uani 1 1 d . . . . .
C11 C 0.5014(6) 0.8391(6) 0.3945(4) 0.0369(18) Uani 1 1 d . . . . .
H11 H 0.4621 0.8548 0.3999 0.044 Uiso 1 1 calc R . . . .
C1 C 0.3905(4) 0.3858(4) 0.5159(3) 0.0207(12) Uani 1 1 d . . . . .
C16 C 0.5383(6) 1.0008(6) 0.3460(3) 0.0317(16) Uani 1 1 d . . . . .
H16 H 0.4837 0.9630 0.3549 0.038 Uiso 1 1 calc R . . . .
C3 C 0.2426(4) 0.3152(4) 0.5212(3) 0.0209(13) Uani 1 1 d . . . . .
C2 C 0.3176(4) 0.3876(4) 0.5173(3) 0.0188(12) Uani 1 1 d . . . . .
H2 H 0.3190 0.4377 0.5157 0.023 Uiso 1 1 calc R . . . .
C15 C 0.5974(5) 0.9784(5) 0.3519(3) 0.0274(15) Uani 1 1 d . . . . .
C10 C 0.4837(6) 0.7625(6) 0.4130(4) 0.0385(19) Uani 1 1 d . . . . .
H10 H 0.4334 0.7272 0.4315 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3871(5) 0.3097(4) 0.5207(4) 0.0254(14) Uani 1 1 d . . . . .
H6 H 0.4353 0.3071 0.5210 0.030 Uiso 1 1 calc R . . . .
O5 O 0.2463(4) 0.0930(4) 0.5296(4) 0.0505(18) Uani 1 1 d . . . . .
C12 C 0.5752(5) 0.8932(5) 0.3683(3) 0.0303(16) Uani 1 1 d . . . . .
C7 C 0.4716(4) 0.4643(4) 0.5127(3) 0.0237(14) Uani 1 1 d . . . . .
C13 C 0.6288(6) 0.8640(6) 0.3594(4) 0.0373(19) Uani 1 1 d . . . . .
H13 H 0.6793 0.8983 0.3407 0.045 Uiso 1 1 calc R . . . .
C4 C 0.2409(4) 0.2403(4) 0.5249(3) 0.0246(14) Uani 1 1 d . . . . .
H4 H 0.1911 0.1913 0.5273 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1662(5) 0.3206(5) 0.5239(3) 0.0242(14) Uani 1 1 d . . . . .
C19 C 0.6790(6) 1.0391(6) 0.3431(4) 0.0371(18) Uani 1 1 d . . . . .
H19 H 0.7210 1.0272 0.3488 0.044 Uiso 1 1 calc R . . . .
C17 C 0.5601(6) 1.0787(6) 0.3272(4) 0.0350(18) Uani 1 1 d . . . . .
H17 H 0.5194 1.0925 0.3215 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3133(4) 0.2400(4) 0.5248(4) 0.0252(15) Uani 1 1 d . . . . .
C14 C 0.6108(6) 0.7866(6) 0.3770(4) 0.0364(19) Uani 1 1 d . . . . .
H14 H 0.6478 0.7683 0.3701 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3140(5) 0.1599(5) 0.5318(4) 0.0294(16) Uani 1 1 d . . . . .
C18 C 0.6968(6) 1.1168(6) 0.3258(4) 0.0374(18) Uani 1 1 d . . . . .
H18 H 0.7514 1.1573 0.3204 0.045 Uiso 1 1 calc R . . . .
O3W O 0.4414(3) 0.6588(4) 0.5472(3) 0.0293(11) Uani 1 1 d . . . . .
H3WA H 0.4199 0.6749 0.5163 0.044 Uiso 1 1 d GR . . . .
H3WB H 0.4537 0.6952 0.5785 0.044 Uiso 1 1 d GR . . . .
O4W O 0.7602(15) 0.4298(15) 0.4409(10) 0.050 Uiso 0.320(19) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O9 2.077(5) . ?
Zn01 O3 2.152(5) 2_665 ?
Zn01 O2 2.027(6) . ?
Zn01 O7 2.089(5) . ?
Zn01 O1S 2.142(6) . ?
Zn01 O3W 2.097(6) . ?
Zn02 O9 2.056(5) . ?
Zn02 O1W 2.164(8) . ?
Zn02 O1 2.015(6) . ?
Zn02 O2W 2.079(7) . ?
Zn02 O3S 2.053(7) . ?
Zn02 O6 2.142(7) 3_665 ?
Zn03 O9 1.972(5) . ?
Zn03 O4 1.920(6) 2_665 ?
Zn03 O2S 1.965(7) . ?
Zn03 O5 1.909(7) 3_665 ?
S1 O4S 1.466(7) . ?
S1 O1S 1.471(7) . ?
S1 O3S 1.471(7) . ?
S1 O2S 1.483(7) . ?
O9 H9 0.9800 . ?
O3 Zn01 2.152(5) 3_565 ?
O3 C8 1.254(9) . ?
O1W H1WA 1.1055 . ?
O1W H1WB 1.0967 . ?
O2 C7 1.240(10) . ?
O7 N1 1.350(9) . ?
O1 C7 1.243(10) . ?
O8 N2 1.311(10) . ?
O2W H2WA 0.8955 . ?
O2W H2WB 0.8950 . ?
O4 Zn03 1.920(6) 3_565 ?
O4 C8 1.290(10) . ?
O6 Zn02 2.142(7) 2_655 ?
O6 C9 1.224(11) . ?
N2 C17 1.338(12) . ?
N2 C18 1.319(12) . ?
N1 C10 1.332(12) . ?
N1 C14 1.331(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.364(13) . ?
C11 C12 1.366(12) . ?
C1 C2 1.388(10) . ?
C1 C6 1.404(10) . ?
C1 C7 1.501(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(11) . ?
C16 C17 1.370(12) . ?
C3 C2 1.389(9) . ?
C3 C4 1.393(10) . ?
C3 C8 1.491(10) . ?
C2 H2 0.9300 . ?
C15 C12 1.481(11) . ?
C15 C19 1.392(13) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.354(10) . ?
O5 Zn03 1.909(6) 2_655 ?
O5 C9 1.267(11) . ?
C12 C13 1.379(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.376(12) . ?
C17 H17 0.9300 . ?
C5 C9 1.519(11) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
O3W H3WA 0.9019 . ?
O3W H3WB 0.9033 . ?

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
O9 Zn01 O3 91.7(2) . 2_665 ?
O9 Zn01 O7 92.7(2) . . ?
O9 Zn01 O1S 90.7(2) . . ?
O9 Zn01 O3W 173.8(2) . . ?
O2 Zn01 O9 95.3(2) . . ?
O2 Zn01 O3 172.5(2) . 2_665 ?
O2 Zn01 O7 87.8(3) . . ?
O2 Zn01 O1S 89.2(3) . . ?
O2 Zn01 O3W 88.1(3) . . ?
O7 Zn01 O3 89.2(2) . 2_665 ?
O7 Zn01 O1S 175.7(3) . . ?
O7 Zn01 O3W 92.6(2) . . ?
O1S Zn01 O3 93.4(2) . 2_665 ?
O3W Zn01 O3 85.1(2) . 2_665 ?
O3W Zn01 O1S 84.2(2) . . ?
O9 Zn02 O1W 172.6(3) . . ?
O9 Zn02 O2W 94.1(3) . . ?
O9 Zn02 O6 89.4(3) . 3_665 ?
O1 Zn02 O9 100.4(2) . . ?
O1 Zn02 O1W 86.9(4) . . ?
O1 Zn02 O2W 91.4(3) . . ?
O1 Zn02 O3S 94.3(3) . . ?
O1 Zn02 O6 169.8(3) . 3_665 ?
O2W Zn02 O1W 85.7(4) . . ?
O2W Zn02 O6 85.1(4) . 3_665 ?
O3S Zn02 O9 92.6(2) . . ?
O3S Zn02 O1W 86.7(4) . . ?
O3S Zn02 O2W 170.2(3) . . ?
O3S Zn02 O6 87.9(3) . 3_665 ?
O6 Zn02 O1W 83.2(4) 3_665 . ?
O4 Zn03 O9 113.8(3) 2_665 . ?
O4 Zn03 O2S 108.2(3) 2_665 . ?
O2S Zn03 O9 99.7(3) . . ?
O5 Zn03 O9 114.8(3) 3_665 . ?
O5 Zn03 O4 108.3(3) 3_665 2_665 ?
O5 Zn03 O2S 111.7(3) 3_665 . ?
O4S S1 O1S 110.2(4) . . ?
O4S S1 O3S 110.1(4) . . ?
O4S S1 O2S 109.1(4) . . ?
O1S S1 O2S 109.6(4) . . ?
O3S S1 O1S 110.7(4) . . ?
O3S S1 O2S 107.0(4) . . ?
Zn01 O9 H9 109.3 . . ?
Zn02 O9 Zn01 115.9(2) . . ?
Zn02 O9 H9 109.3 . . ?
Zn03 O9 Zn01 107.0(2) . . ?
Zn03 O9 Zn02 105.9(2) . . ?
Zn03 O9 H9 109.3 . . ?
C8 O3 Zn01 144.7(5) . 3_565 ?
Zn02 O1W H1WA 128.8 . . ?
Zn02 O1W H1WB 127.6 . . ?
H1WA O1W H1WB 103.6 . . ?
C7 O2 Zn01 137.9(5) . . ?
N1 O7 Zn01 117.6(4) . . ?
C7 O1 Zn02 131.0(5) . . ?
Zn02 O2W H2WA 112.4 . . ?
Zn02 O2W H2WB 112.0 . . ?
H2WA O2W H2WB 106.5 . . ?
S1 O1S Zn01 125.5(4) . . ?
C8 O4 Zn03 116.1(5) . 3_565 ?
S1 O3S Zn02 126.9(4) . . ?
C9 O6 Zn02 147.4(6) . 2_655 ?
S1 O2S Zn03 121.8(4) . . ?
O8 N2 C17 119.6(7) . . ?
O8 N2 C18 120.8(7) . . ?
C18 N2 C17 119.6(8) . . ?
C10 N1 O7 119.6(7) . . ?
C14 N1 O7 118.4(7) . . ?
C14 N1 C10 122.0(8) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(9) . . ?
C12 C11 H11 119.1 . . ?
C2 C1 C6 118.8(6) . . ?
C2 C1 C7 120.4(6) . . ?
C6 C1 C7 120.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(8) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 C8 118.4(6) . . ?
C4 C3 C8 122.0(6) . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C16 C15 C12 121.2(8) . . ?
C16 C15 C19 117.7(8) . . ?
C19 C15 C12 121.1(7) . . ?
N1 C10 C11 119.8(9) . . ?
N1 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(7) . . ?
C5 C6 H6 120.3 . . ?
C9 O5 Zn03 113.0(6) . 2_655 ?
C11 C12 C15 122.3(8) . . ?
C11 C12 C13 115.6(8) . . ?
C13 C12 C15 122.0(8) . . ?
O2 C7 O1 126.8(7) . . ?
O2 C7 C1 115.5(7) . . ?
O1 C7 C1 117.7(7) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.8(9) . . ?
C14 C13 H13 118.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
O3 C8 O4 124.7(7) . . ?
O3 C8 C3 118.7(7) . . ?
O4 C8 C3 116.6(7) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 C15 119.3(8) . . ?
C18 C19 H19 120.3 . . ?
N2 C17 C16 121.5(8) . . ?
N2 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C6 C5 C4 122.6(7) . . ?
C6 C5 C9 116.8(7) . . ?
C4 C5 C9 120.5(7) . . ?
N1 C14 C13 118.0(9) . . ?
N1 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
O6 C9 O5 123.1(8) . . ?
O6 C9 C5 118.3(7) . . ?
O5 C9 C5 118.5(7) . . ?
N2 C18 C19 121.8(9) . . ?
N2 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
Zn01 O3W H3WA 112.3 . . ?
Zn01 O3W H3WB 112.5 . . ?
H3WA O3W H3WB 106.4 . . ?

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
Zn01 O3 C8 O4 -14.7(14) 3_565 . . . ?
Zn01 O3 C8 C3 166.7(6) 3_565 . . . ?
Zn01 O2 C7 O1 -16.9(14) . . . . ?
Zn01 O2 C7 C1 164.6(6) . . . . ?
Zn01 O7 N1 C10 -82.9(8) . . . . ?
Zn01 O7 N1 C14 96.7(7) . . . . ?
Zn02 O1 C7 O2 14.1(13) . . . . ?
Zn02 O1 C7 C1 -167.5(6) . . . . ?
Zn02 O6 C9 O5 33.5(19) 2_655 . . . ?
Zn02 O6 C9 C5 -147.8(10) 2_655 . . . ?
Zn03 O4 C8 O3 -8.4(11) 3_565 . . . ?
Zn03 O4 C8 C3 170.2(5) 3_565 . . . ?
Zn03 O5 C9 O6 0.7(12) 2_655 . . . ?
Zn03 O5 C9 C5 -178.0(6) 2_655 . . . ?
O4S S1 O1S Zn01 174.9(5) . . . . ?
O4S S1 O3S Zn02 179.2(5) . . . . ?
O4S S1 O2S Zn03 177.1(5) . . . . ?
O7 N1 C10 C11 178.4(7) . . . . ?
O7 N1 C14 C13 -177.5(7) . . . . ?
O8 N2 C17 C16 176.3(8) . . . . ?
O8 N2 C18 C19 -174.5(8) . . . . ?
O1S S1 O3S Zn02 57.0(6) . . . . ?
O1S S1 O2S Zn03 -62.1(6) . . . . ?
O3S S1 O1S Zn01 -63.0(6) . . . . ?
O3S S1 O2S Zn03 58.0(6) . . . . ?
O2S S1 O1S Zn01 54.8(6) . . . . ?
O2S S1 O3S Zn02 -62.4(6) . . . . ?
C11 C12 C13 C14 -1.7(13) . . . . ?
C1 C6 C5 C4 -0.4(12) . . . . ?
C1 C6 C5 C9 -178.2(7) . . . . ?
C16 C15 C12 C11 -18.1(11) . . . . ?
C16 C15 C12 C13 163.5(8) . . . . ?
C16 C15 C19 C18 -3.5(12) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C3 C4 C5 C9 177.1(7) . . . . ?
C2 C1 C6 C5 1.8(11) . . . . ?
C2 C1 C7 O2 -4.3(10) . . . . ?
C2 C1 C7 O1 177.2(7) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C2 C3 C8 O3 -4.2(10) . . . . ?
C2 C3 C8 O4 177.1(7) . . . . ?
C15 C16 C17 N2 -2.9(12) . . . . ?
C15 C12 C13 C14 176.8(8) . . . . ?
C15 C19 C18 N2 -0.7(13) . . . . ?
C10 N1 C14 C13 2.1(13) . . . . ?
C10 C11 C12 C15 -175.8(8) . . . . ?
C10 C11 C12 C13 2.7(12) . . . . ?
C6 C1 C2 C3 -2.3(10) . . . . ?
C6 C1 C7 O2 179.0(7) . . . . ?
C6 C1 C7 O1 0.4(11) . . . . ?
C6 C5 C9 O6 8.2(12) . . . . ?
C6 C5 C9 O5 -173.0(8) . . . . ?
C12 C11 C10 N1 -1.4(14) . . . . ?
C12 C15 C19 C18 177.8(7) . . . . ?
C12 C13 C14 N1 -0.7(14) . . . . ?
C7 C1 C2 C3 -179.1(6) . . . . ?
C7 C1 C6 C5 178.6(7) . . . . ?
C4 C3 C2 C1 1.2(10) . . . . ?
C4 C3 C8 O3 173.3(7) . . . . ?
C4 C3 C8 O4 -5.4(11) . . . . ?
C4 C5 C9 O6 -169.7(8) . . . . ?
C4 C5 C9 O5 9.1(12) . . . . ?
C8 C3 C2 C1 178.7(6) . . . . ?
C8 C3 C4 C5 -177.1(7) . . . . ?
C19 C15 C12 C11 160.6(8) . . . . ?
C19 C15 C12 C13 -17.8(11) . . . . ?
C17 N2 C18 C19 3.2(12) . . . . ?
C17 C16 C15 C12 -176.1(7) . . . . ?
C17 C16 C15 C19 5.2(11) . . . . ?
C14 N1 C10 C11 -1.1(13) . . . . ?
C18 N2 C17 C16 -1.4(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.815(3)
2 0.185(3)

####################################################################### 
# 
# 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_373k
_database_code_depnum_ccdc_archive 'CCDC 1405008'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_sum            'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_weight         2167.47
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.889(19)
_cell_length_b                   18.889(19)
_cell_length_c                   21.67(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6695(15)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    373
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.317
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13265
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.398
_diffrn_reflns_theta_min         1.560
_diffrn_ambient_temperature      373.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker ApexII Duo'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.882
_reflns_Friedel_fraction_max     0.732
_reflns_number_gt                5646
_reflns_number_total             7012
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Flack x determined using 2055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.024
_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)+(0.0558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.812(4) 0.188(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O3W(H3WA,H3WB)
3.b Ternary CH refined with riding coordinates:
 O9(H9)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn -0.45592(5) -0.34190(6) -0.48293(3) 0.0374(2) Uani 1 1 d . . . . .
Zn02 Zn -0.34768(6) -0.43861(8) -0.46992(6) 0.0599(3) Uani 1 1 d . . . . .
Zn03 Zn -0.25743(6) -0.24735(7) -0.46044(5) 0.0483(3) Uani 1 1 d . . . . .
S1 S -0.36672(15) -0.35566(16) -0.35610(8) 0.0542(6) Uani 1 1 d . . . . .
O9 O -0.3486(3) -0.3416(4) -0.5045(2) 0.0431(13) Uani 1 1 d . . . . .
H9 H -0.3392 -0.3374 -0.5491 0.052 Uiso 1 1 calc R . . . .
O3 O -0.8202(4) -0.6124(4) -0.4756(2) 0.0433(12) Uani 1 1 d . . . . .
O4S O -0.3768(5) -0.3610(6) -0.2897(3) 0.084(3) Uani 1 1 d . . . . .
O2 O -0.5263(4) -0.4677(4) -0.4920(3) 0.0509(14) Uani 1 1 d . . . . .
O7 O -0.4819(4) -0.3335(4) -0.5758(2) 0.0512(14) Uani 1 1 d . . . . .
O1 O -0.4543(4) -0.5332(4) -0.4873(4) 0.0623(17) Uani 1 1 d . . . . .
O8 O -0.3362(5) 0.2144(4) -0.7058(3) 0.0634(17) Uani 1 1 d . . . . .
O1S O -0.4401(4) -0.3623(5) -0.3870(2) 0.0540(15) Uani 1 1 d . . . . .
O4 O -0.8925(4) -0.7496(4) -0.4752(3) 0.0581(16) Uani 1 1 d . . . . .
O3S O -0.3541(6) -0.4225(6) -0.3787(3) 0.080(2) Uani 1 1 d . . . . .
O6 O -0.6020(6) -0.8313(5) -0.4793(4) 0.080(2) Uani 1 1 d . . . . .
O2S O -0.2944(5) -0.2761(5) -0.3730(3) 0.068(2) Uani 1 1 d . . . . .
N2 N -0.3556(5) 0.1415(4) -0.6838(3) 0.0449(16) Uani 1 1 d . . . . .
N1 N -0.4633(5) -0.2594(4) -0.5964(3) 0.0436(16) Uani 1 1 d . . . . .
C11 C -0.4994(6) -0.1557(6) -0.6074(3) 0.0483(19) Uani 1 1 d . . . . .
H11 H -0.5379 -0.1390 -0.6029 0.058 Uiso 1 1 calc R . . . .
C1 C -0.5998(5) -0.6114(4) -0.4862(3) 0.0368(16) Uani 1 1 d . . . . .
C16 C -0.4559(6) 0.0083(6) -0.6540(3) 0.0472(19) Uani 1 1 d . . . . .
H16 H -0.5104 -0.0286 -0.6455 0.057 Uiso 1 1 calc R . . . .
C3 C -0.7478(5) -0.6841(5) -0.4802(3) 0.0352(15) Uani 1 1 d . . . . .
C2 C -0.6736(5) -0.6115(5) -0.4836(3) 0.0365(15) Uani 1 1 d . . . . .
H2 H -0.6731 -0.5620 -0.4843 0.044 Uiso 1 1 calc R . . . .
C15 C -0.3974(5) -0.0156(5) -0.6485(3) 0.0400(16) Uani 1 1 d . . . . .
C10 C -0.5178(6) -0.2327(6) -0.5888(4) 0.050(2) Uani 1 1 d . . . . .
H10 H -0.5683 -0.2671 -0.5707 0.061 Uiso 1 1 calc R . . . .
C6 C -0.5996(6) -0.6845(5) -0.4850(3) 0.0431(17) Uani 1 1 d . . . . .
H6 H -0.5505 -0.6847 -0.4865 0.052 Uiso 1 1 calc R . . . .
O5 O -0.7410(5) -0.9031(4) -0.4719(4) 0.070(2) Uani 1 1 d . . . . .
C12 C -0.4220(5) -0.1019(5) -0.6333(3) 0.0413(17) Uani 1 1 d . . . . .
C7 C -0.5205(5) -0.5300(5) -0.4891(3) 0.0396(16) Uani 1 1 d . . . . .
C13 C -0.3687(6) -0.1330(6) -0.6414(3) 0.050(2) Uani 1 1 d . . . . .
H13 H -0.3180 -0.1002 -0.6597 0.060 Uiso 1 1 calc R . . . .
C4 C -0.7479(6) -0.7591(5) -0.4794(3) 0.0433(17) Uani 1 1 d . . . . .
H4 H -0.7969 -0.8084 -0.4776 0.052 Uiso 1 1 calc R . . . .
C8 C -0.8265(5) -0.6811(5) -0.4765(3) 0.0407(17) Uani 1 1 d . . . . .
C19 C -0.3168(6) 0.0448(6) -0.6568(3) 0.0472(19) Uani 1 1 d . . . . .
H19 H -0.2760 0.0318 -0.6502 0.057 Uiso 1 1 calc R . . . .
C17 C -0.4326(6) 0.0875(6) -0.6724(4) 0.049(2) Uani 1 1 d . . . . .
H17 H -0.4722 0.1026 -0.6768 0.059 Uiso 1 1 calc R . . . .
C5 C -0.6736(6) -0.7581(5) -0.4814(3) 0.0438(17) Uani 1 1 d . . . . .
C14 C -0.3895(6) -0.2102(6) -0.6229(4) 0.053(2) Uani 1 1 d . . . . .
H14 H -0.3530 -0.2290 -0.6285 0.064 Uiso 1 1 calc R . . . .
C9 C -0.6713(7) -0.8367(6) -0.4773(4) 0.051(2) Uani 1 1 d . . . . .
C18 C -0.2942(6) 0.1236(6) -0.6745(4) 0.052(2) Uani 1 1 d . . . . .
H18 H -0.2396 0.1630 -0.6800 0.063 Uiso 1 1 calc R . . . .
O3W O -0.5579(3) -0.3383(4) -0.4516(2) 0.0437(12) Uani 1 1 d . . . . .
H3WA H -0.5449 -0.2884 -0.4426 0.066 Uiso 1 1 d GR . . . .
H3WB H -0.5958 -0.3563 -0.4797 0.066 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O9 2.076(6) . ?
Zn01 O3 2.200(6) 2_455 ?
Zn01 O2 2.072(6) . ?
Zn01 O7 2.097(5) . ?
Zn01 O1S 2.162(6) . ?
Zn01 O3W 2.076(6) . ?
Zn02 Zn03 3.137(4) . ?
Zn02 O9 1.989(6) . ?
Zn02 O1 1.948(7) . ?
Zn02 O3S 2.013(8) . ?
Zn02 O6 1.979(7) 3_545 ?
Zn03 O9 1.995(6) . ?
Zn03 O4 1.937(7) 2_455 ?
Zn03 O2S 1.998(7) . ?
Zn03 O5 1.937(7) 3_545 ?
S1 O4S 1.448(7) . ?
S1 O1S 1.486(6) . ?
S1 O3S 1.479(9) . ?
S1 O2S 1.485(8) . ?
O9 H9 0.9800 . ?
O3 Zn01 2.200(6) 3_445 ?
O3 C8 1.242(11) . ?
O2 C7 1.237(10) . ?
O7 N1 1.338(9) . ?
O1 C7 1.281(11) . ?
O8 N2 1.324(10) . ?
O4 Zn03 1.937(7) 3_445 ?
O4 C8 1.271(11) . ?
O6 Zn02 1.979(7) 2_445 ?
O6 C9 1.262(14) . ?
N2 C17 1.316(12) . ?
N2 C18 1.376(12) . ?
N1 C10 1.365(12) . ?
N1 C14 1.357(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.375(13) . ?
C11 C12 1.416(12) . ?
C1 C2 1.394(12) . ?
C1 C6 1.384(11) . ?
C1 C7 1.520(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.392(12) . ?
C16 C17 1.389(13) . ?
C3 C2 1.389(11) . ?
C3 C4 1.416(11) . ?
C3 C8 1.518(12) . ?
C2 H2 0.9300 . ?
C15 C12 1.490(11) . ?
C15 C19 1.384(13) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.396(13) . ?
O5 Zn03 1.937(7) 2_445 ?
O5 C9 1.291(12) . ?
C12 C13 1.407(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.382(13) . ?
C17 H17 0.9300 . ?
C5 C9 1.510(11) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
O3W H3WA 0.8678 . ?
O3W H3WB 0.8678 . ?

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
O9 Zn01 O3 90.2(2) . 2_455 ?
O9 Zn01 O7 92.8(2) . . ?
O9 Zn01 O1S 89.7(2) . . ?
O2 Zn01 O9 92.7(3) . . ?
O2 Zn01 O3 176.5(2) . 2_455 ?
O2 Zn01 O7 87.4(2) . . ?
O2 Zn01 O1S 87.3(3) . . ?
O2 Zn01 O3W 89.7(3) . . ?
O7 Zn01 O3 90.4(2) . 2_455 ?
O7 Zn01 O1S 174.3(3) . . ?
O1S Zn01 O3 94.7(2) . 2_455 ?
O3W Zn01 O9 173.6(2) . . ?
O3W Zn01 O3 87.6(2) . 2_455 ?
O3W Zn01 O7 93.2(2) . . ?
O3W Zn01 O1S 84.6(2) . . ?
O9 Zn02 Zn03 38.11(16) . . ?
O9 Zn02 O3S 101.6(3) . . ?
O1 Zn02 Zn03 141.9(2) . . ?
O1 Zn02 O9 106.9(3) . . ?
O1 Zn02 O3S 102.5(4) . . ?
O1 Zn02 O6 141.8(4) . 3_545 ?
O3S Zn02 Zn03 78.5(3) . . ?
O6 Zn02 Zn03 72.7(3) 3_545 . ?
O6 Zn02 O9 97.7(3) 3_545 . ?
O6 Zn02 O3S 100.7(4) 3_545 . ?
O9 Zn03 Zn02 37.97(16) . . ?
O9 Zn03 O2S 100.5(3) . . ?
O4 Zn03 Zn02 152.0(2) 2_455 . ?
O4 Zn03 O9 114.7(3) 2_455 . ?
O4 Zn03 O2S 105.7(3) 2_455 . ?
O2S Zn03 Zn02 80.5(2) . . ?
O5 Zn03 Zn02 82.0(3) 3_545 . ?
O5 Zn03 O9 105.9(3) 3_545 . ?
O5 Zn03 O4 120.1(3) 3_545 2_455 ?
O5 Zn03 O2S 108.0(4) 3_545 . ?
O4S S1 O1S 110.9(4) . . ?
O4S S1 O3S 110.0(5) . . ?
O4S S1 O2S 109.7(5) . . ?
O3S S1 O1S 108.6(5) . . ?
O3S S1 O2S 108.8(5) . . ?
O2S S1 O1S 108.7(4) . . ?
Zn01 O9 H9 111.1 . . ?
Zn02 O9 Zn01 111.8(3) . . ?
Zn02 O9 Zn03 103.9(2) . . ?
Zn02 O9 H9 111.1 . . ?
Zn03 O9 Zn01 107.5(2) . . ?
Zn03 O9 H9 111.1 . . ?
C8 O3 Zn01 145.5(6) . 3_445 ?
C7 O2 Zn01 140.8(6) . . ?
N1 O7 Zn01 116.8(4) . . ?
C7 O1 Zn02 123.2(6) . . ?
S1 O1S Zn01 128.6(4) . . ?
C8 O4 Zn03 114.5(6) . 3_445 ?
S1 O3S Zn02 120.1(4) . . ?
C9 O6 Zn02 135.0(7) . 2_445 ?
S1 O2S Zn03 121.9(4) . . ?
O8 N2 C18 118.6(8) . . ?
C17 N2 O8 119.9(8) . . ?
C17 N2 C18 121.5(8) . . ?
O7 N1 C10 119.7(8) . . ?
O7 N1 C14 120.0(8) . . ?
C14 N1 C10 120.3(7) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C2 C1 C7 118.9(7) . . ?
C6 C1 C2 120.0(7) . . ?
C6 C1 C7 121.1(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 119.9(9) . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 C8 119.3(7) . . ?
C4 C3 C8 121.7(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(7) . . ?
C3 C2 H2 119.4 . . ?
C16 C15 C12 120.6(8) . . ?
C19 C15 C16 116.5(8) . . ?
C19 C15 C12 122.9(7) . . ?
N1 C10 C11 121.1(8) . . ?
N1 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(8) . . ?
C5 C6 H6 120.2 . . ?
C9 O5 Zn03 123.7(7) . 2_445 ?
C11 C12 C15 121.2(7) . . ?
C13 C12 C11 116.6(8) . . ?
C13 C12 C15 122.2(7) . . ?
O2 C7 O1 126.8(8) . . ?
O2 C7 C1 116.9(8) . . ?
O1 C7 C1 116.3(7) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(8) . . ?
C14 C13 H13 119.2 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(8) . . ?
C5 C4 H4 120.4 . . ?
O3 C8 O4 126.6(9) . . ?
O3 C8 C3 117.1(8) . . ?
O4 C8 C3 116.3(8) . . ?
C15 C19 H19 118.5 . . ?
C18 C19 C15 122.9(9) . . ?
C18 C19 H19 118.5 . . ?
N2 C17 C16 121.4(9) . . ?
N2 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C6 C5 C9 118.4(9) . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 C9 120.6(8) . . ?
N1 C14 C13 120.3(9) . . ?
N1 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O6 C9 O5 126.5(9) . . ?
O6 C9 C5 117.2(9) . . ?
O5 C9 C5 116.3(9) . . ?
N2 C18 C19 117.5(9) . . ?
N2 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
Zn01 O3W H3WA 110.2 . . ?
Zn01 O3W H3WB 110.7 . . ?
H3WA O3W H3WB 108.3 . . ?

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
Zn01 O3 C8 O4 -10.8(13) 3_445 . . . ?
Zn01 O3 C8 C3 168.3(6) 3_445 . . . ?
Zn01 O2 C7 O1 -12.3(14) . . . . ?
Zn01 O2 C7 C1 166.4(6) . . . . ?
Zn01 O7 N1 C10 -85.3(8) . . . . ?
Zn01 O7 N1 C14 92.5(7) . . . . ?
Zn02 O1 C7 O2 14.5(12) . . . . ?
Zn02 O1 C7 C1 -164.2(5) . . . . ?
Zn02 O6 C9 O5 -5.2(17) 2_445 . . . ?
Zn02 O6 C9 C5 174.4(7) 2_445 . . . ?
Zn03 O4 C8 O3 -8.0(10) 3_445 . . . ?
Zn03 O4 C8 C3 172.9(4) 3_445 . . . ?
Zn03 O5 C9 O6 3.8(15) 2_445 . . . ?
Zn03 O5 C9 C5 -175.8(6) 2_445 . . . ?
O4S S1 O1S Zn01 170.4(5) . . . . ?
O4S S1 O3S Zn02 174.8(6) . . . . ?
O4S S1 O2S Zn03 177.5(5) . . . . ?
O7 N1 C10 C11 177.6(7) . . . . ?
O7 N1 C14 C13 -176.9(7) . . . . ?
O8 N2 C17 C16 174.8(7) . . . . ?
O8 N2 C18 C19 -174.4(7) . . . . ?
O1S S1 O3S Zn02 53.2(7) . . . . ?
O1S S1 O2S Zn03 -61.0(6) . . . . ?
O3S S1 O1S Zn01 -68.7(6) . . . . ?
O3S S1 O2S Zn03 57.1(6) . . . . ?
O2S S1 O1S Zn01 49.7(6) . . . . ?
O2S S1 O3S Zn02 -65.0(7) . . . . ?
C11 C12 C13 C14 -2.4(12) . . . . ?
C1 C6 C5 C4 0.4(11) . . . . ?
C1 C6 C5 C9 -177.4(7) . . . . ?
C16 C15 C12 C11 -18.1(10) . . . . ?
C16 C15 C12 C13 164.8(7) . . . . ?
C16 C15 C19 C18 -5.0(10) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C3 C4 C5 C9 176.9(7) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
C2 C1 C7 O2 -3.2(10) . . . . ?
C2 C1 C7 O1 175.6(6) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C2 C3 C8 O3 -1.2(9) . . . . ?
C2 C3 C8 O4 178.0(6) . . . . ?
C15 C16 C17 N2 -1.2(12) . . . . ?
C15 C12 C13 C14 174.8(7) . . . . ?
C15 C19 C18 N2 0.3(11) . . . . ?
C10 N1 C14 C13 0.9(12) . . . . ?
C10 C11 C12 C15 -174.2(7) . . . . ?
C10 C11 C12 C13 3.0(11) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C7 O2 177.8(6) . . . . ?
C6 C1 C7 O1 -3.4(10) . . . . ?
C6 C5 C9 O6 -2.1(12) . . . . ?
C6 C5 C9 O5 177.6(8) . . . . ?
C12 C11 C10 N1 -1.8(12) . . . . ?
C12 C15 C19 C18 175.9(7) . . . . ?
C12 C13 C14 N1 0.5(13) . . . . ?
C7 C1 C2 C3 -179.3(6) . . . . ?
C7 C1 C6 C5 179.2(6) . . . . ?
C4 C3 C2 C1 -0.1(9) . . . . ?
C4 C3 C8 O3 177.8(6) . . . . ?
C4 C3 C8 O4 -2.9(9) . . . . ?
C4 C5 C9 O6 -179.9(8) . . . . ?
C4 C5 C9 O5 -0.3(12) . . . . ?
C8 C3 C2 C1 179.0(5) . . . . ?
C8 C3 C4 C5 -178.3(6) . . . . ?
C19 C15 C12 C11 160.9(7) . . . . ?
C19 C15 C12 C13 -16.2(10) . . . . ?
C17 N2 C18 C19 4.3(12) . . . . ?
C17 C16 C15 C12 -175.4(7) . . . . ?
C17 C16 C15 C19 5.4(10) . . . . ?
C14 N1 C10 C11 -0.2(12) . . . . ?
C18 N2 C17 C16 -3.8(12) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.812(4)
2 0.188(4)

####################################################################### 
# 
# 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_298kimm
_database_code_depnum_ccdc_archive 'CCDC 1405387'
_audit_update_record             
;
2015-06-06 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_sum            'C57 H42 N6 O42 S3 Zn9'
_chemical_formula_weight         2167.47
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.723(5)
_cell_length_b                   18.723(5)
_cell_length_c                   21.353(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6483(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.351
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.1511
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10863
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.712
_diffrn_reflns_theta_min         2.284
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                4835
_reflns_number_total             7156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 1502 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      0.911
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.794(4) 0.206(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Rotating group:
 O3W(H3WA,H3WB)
3.b Ternary CH refined with riding coordinates:
 O9(H9)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn -0.54418(6) -0.65871(7) -0.51714(4) 0.0341(2) Uani 1 1 d . . . . .
Zn02 Zn -0.65248(7) -0.56239(9) -0.53023(7) 0.0525(3) Uani 1 1 d . . . . .
Zn03 Zn -0.74282(7) -0.75313(7) -0.53962(5) 0.0439(3) Uani 1 1 d . . . . .
S1 S -0.63297(16) -0.64455(17) -0.64431(10) 0.0477(6) Uani 1 1 d . . . . .
O9 O -0.6517(4) -0.6602(4) -0.4957(3) 0.0403(14) Uani 1 1 d . . . . .
H9 H -0.6611 -0.6645 -0.4504 0.048 Uiso 1 1 calc R . . . .
O3 O -0.1797(4) -0.3875(4) -0.5244(3) 0.0405(15) Uani 1 1 d . . . . .
O4S O -0.6217(6) -0.6386(6) -0.7112(3) 0.075(3) Uani 1 1 d . . . . .
O1AA O -0.4739(4) -0.5327(4) -0.5071(3) 0.0459(16) Uani 1 1 d . . . . .
O7 O -0.5187(4) -0.6670(4) -0.4237(3) 0.0438(15) Uani 1 1 d . . . . .
O0AA O -0.5459(5) -0.4666(4) -0.5126(4) 0.0544(18) Uani 1 1 d . . . . .
O8 O -0.6632(5) -1.2140(4) -0.2930(3) 0.0531(18) Uani 1 1 d . . . . .
O1S O -0.5597(4) -0.6378(5) -0.6135(3) 0.0446(15) Uani 1 1 d . . . . .
O4 O -0.1091(5) -0.2506(4) -0.5253(4) 0.0527(18) Uani 1 1 d . . . . .
O3S O -0.6479(6) -0.5789(6) -0.6224(4) 0.069(2) Uani 1 1 d . . . . .
O6 O -0.3979(6) -0.1679(5) -0.5223(5) 0.072(3) Uani 1 1 d . . . . .
O2S O -0.7052(5) -0.7243(5) -0.6273(3) 0.059(2) Uani 1 1 d . . . . .
N2 N -0.6453(5) -1.1428(5) -0.3159(3) 0.0395(17) Uani 1 1 d . . . . .
N1 N -0.5372(5) -0.7411(5) -0.4032(3) 0.0378(16) Uani 1 1 d . . . . .
C11 C -0.5010(6) -0.8447(6) -0.3928(4) 0.042(2) Uani 1 1 d . . . . .
H11 H -0.4622 -0.8615 -0.3973 0.050 Uiso 1 1 calc R . . . .
C1 C -0.4013(5) -0.3892(5) -0.5139(4) 0.0321(17) Uani 1 1 d . . . . .
C16 C -0.5442(6) -1.0085(6) -0.3456(4) 0.041(2) Uani 1 1 d . . . . .
H16 H -0.4890 -0.9707 -0.3537 0.049 Uiso 1 1 calc R . . . .
C3 C -0.2526(6) -0.3157(6) -0.5208(4) 0.0362(19) Uani 1 1 d . . . . .
C2 C -0.3279(6) -0.3896(6) -0.5176(4) 0.0365(19) Uani 1 1 d . . . . .
H2 H -0.3286 -0.4396 -0.5179 0.044 Uiso 1 1 calc R . . . .
C15 C -0.6019(6) -0.9847(5) -0.3518(3) 0.0338(17) Uani 1 1 d . . . . .
C10 C -0.4828(6) -0.7675(6) -0.4114(4) 0.043(2) Uani 1 1 d . . . . .
H10 H -0.4320 -0.7327 -0.4299 0.052 Uiso 1 1 calc R . . . .
C6 C -0.4009(6) -0.3152(5) -0.5158(4) 0.0376(19) Uani 1 1 d . . . . .
H6 H -0.4503 -0.3146 -0.5140 0.045 Uiso 1 1 calc R . . . .
O5 O -0.2596(5) -0.0963(4) -0.5304(4) 0.059(2) Uani 1 1 d . . . . .
C12 C -0.5784(6) -0.8981(5) -0.3670(4) 0.0365(18) Uani 1 1 d . . . . .
C7 C -0.4817(6) -0.4708(5) -0.5111(4) 0.0380(19) Uani 1 1 d . . . . .
C13 C -0.6317(6) -0.8676(6) -0.3582(4) 0.044(2) Uani 1 1 d . . . . .
H13 H -0.6828 -0.9009 -0.3396 0.052 Uiso 1 1 calc R . . . .
C4 C -0.2525(6) -0.2411(6) -0.5215(4) 0.0380(19) Uani 1 1 d . . . . .
H4 H -0.2030 -0.1912 -0.5228 0.046 Uiso 1 1 calc R . . . .
C8 C -0.1743(6) -0.3195(6) -0.5240(4) 0.0371(19) Uani 1 1 d . . . . .
C19 C -0.6822(7) -1.0446(7) -0.3438(4) 0.044(2) Uani 1 1 d . . . . .
H19 H -0.7232 -1.0311 -0.3505 0.053 Uiso 1 1 calc R . . . .
C17 C -0.5665(6) -1.0882(6) -0.3276(4) 0.043(2) Uani 1 1 d . . . . .
H17 H -0.5265 -1.1034 -0.3236 0.051 Uiso 1 1 calc R . . . .
C5 C -0.3271(6) -0.2422(6) -0.5204(4) 0.0361(17) Uani 1 1 d . . . . .
C14 C -0.6103(6) -0.7898(6) -0.3764(4) 0.043(2) Uani 1 1 d . . . . .
H14 H -0.6468 -0.7704 -0.3701 0.052 Uiso 1 1 calc R . . . .
C9 C -0.3282(8) -0.1628(6) -0.5245(5) 0.048(2) Uani 1 1 d . . . . .
C18 C -0.7052(6) -1.1238(7) -0.3263(4) 0.045(2) Uani 1 1 d . . . . .
H18 H -0.7605 -1.1634 -0.3218 0.055 Uiso 1 1 calc R . . . .
O3W O -0.4422(4) -0.6622(4) -0.5482(3) 0.0383(14) Uani 1 1 d . . . . .
H3WA H -0.4552 -0.7123 -0.5581 0.057 Uiso 1 1 d GR . . . .
H3WB H -0.4043 -0.6448 -0.5194 0.057 Uiso 1 1 d GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O9 2.050(6) . ?
Zn01 O3 2.171(7) 2_445 ?
Zn01 O1AA 2.059(7) . ?
Zn01 O7 2.075(6) . ?
Zn01 O1S 2.141(6) . ?
Zn01 O3W 2.053(6) . ?
Zn02 Zn03 3.101(2) . ?
Zn02 O9 1.981(6) . ?
Zn02 O0AA 1.940(8) . ?
Zn02 O3S 2.001(8) . ?
Zn02 O6 1.947(8) 3_445 ?
Zn03 O9 1.962(6) . ?
Zn03 O4 1.939(8) 2_445 ?
Zn03 O2S 1.979(7) . ?
Zn03 O5 1.899(7) 3_445 ?
S1 O4S 1.439(7) . ?
S1 O1S 1.469(6) . ?
S1 O3S 1.468(9) . ?
S1 O2S 1.473(9) . ?
O9 H9 0.9800 . ?
O3 Zn01 2.171(7) 3_545 ?
O3 C8 1.224(12) . ?
O1AA C7 1.242(12) . ?
O7 N1 1.325(9) . ?
O0AA C7 1.244(12) . ?
O8 N2 1.297(9) . ?
O4 Zn03 1.939(8) 3_545 ?
O4 C8 1.257(11) . ?
O6 Zn02 1.947(8) 2_455 ?
O6 C9 1.261(15) . ?
N2 C17 1.332(12) . ?
N2 C18 1.354(12) . ?
N1 C10 1.349(12) . ?
N1 C14 1.336(12) . ?
C11 H11 0.9300 . ?
C11 C10 1.366(13) . ?
C11 C12 1.397(13) . ?
C1 C2 1.381(13) . ?
C1 C6 1.382(12) . ?
C1 C7 1.519(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.365(13) . ?
C16 C17 1.387(14) . ?
C3 C2 1.399(13) . ?
C3 C4 1.397(13) . ?
C3 C8 1.504(14) . ?
C2 H2 0.9300 . ?
C15 C12 1.488(11) . ?
C15 C19 1.364(14) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.378(13) . ?
O5 Zn03 1.899(7) 2_455 ?
O5 C9 1.271(14) . ?
C12 C13 1.389(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(13) . ?
C19 H19 0.9300 . ?
C19 C18 1.374(14) . ?
C17 H17 0.9300 . ?
C5 C9 1.499(12) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
O3W H3WA 0.8694 . ?
O3W H3WB 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Zn01 O3 89.5(3) . 2_445 ?
O9 Zn01 O1AA 93.1(3) . . ?
O9 Zn01 O7 92.6(3) . . ?
O9 Zn01 O1S 89.7(2) . . ?
O9 Zn01 O3W 173.6(3) . . ?
O1AA Zn01 O3 176.4(3) . 2_445 ?
O1AA Zn01 O7 86.9(3) . . ?
O1AA Zn01 O1S 87.6(3) . . ?
O7 Zn01 O3 90.4(2) . 2_445 ?
O7 Zn01 O1S 174.2(3) . . ?
O1S Zn01 O3 95.0(3) . 2_445 ?
O3W Zn01 O3 87.8(2) . 2_445 ?
O3W Zn01 O1AA 89.9(3) . . ?
O3W Zn01 O7 93.2(3) . . ?
O3W Zn01 O1S 84.8(2) . . ?
O9 Zn02 Zn03 37.93(18) . . ?
O9 Zn02 O3S 101.7(3) . . ?
O0AA Zn02 Zn03 142.6(2) . . ?
O0AA Zn02 O9 107.6(3) . . ?
O0AA Zn02 O3S 103.3(4) . . ?
O0AA Zn02 O6 141.3(4) . 3_445 ?
O3S Zn02 Zn03 78.4(3) . . ?
O6 Zn02 Zn03 72.8(3) 3_445 . ?
O6 Zn02 O9 98.3(3) 3_445 . ?
O6 Zn02 O3S 98.8(4) 3_445 . ?
O9 Zn03 Zn02 38.37(18) . . ?
O9 Zn03 O2S 100.2(3) . . ?
O4 Zn03 Zn02 151.9(2) 2_445 . ?
O4 Zn03 O9 114.3(3) 2_445 . ?
O4 Zn03 O2S 105.1(4) 2_445 . ?
O2S Zn03 Zn02 80.3(3) . . ?
O5 Zn03 Zn02 81.7(3) 3_445 . ?
O5 Zn03 O9 106.8(3) 3_445 . ?
O5 Zn03 O4 121.3(3) 3_445 2_445 ?
O5 Zn03 O2S 106.8(4) 3_445 . ?
O4S S1 O1S 110.1(5) . . ?
O4S S1 O3S 109.4(5) . . ?
O4S S1 O2S 110.3(5) . . ?
O1S S1 O2S 108.8(4) . . ?
O3S S1 O1S 110.3(5) . . ?
O3S S1 O2S 107.9(5) . . ?
Zn01 O9 H9 111.0 . . ?
Zn02 O9 Zn01 111.5(3) . . ?
Zn02 O9 H9 111.0 . . ?
Zn03 O9 Zn01 108.6(3) . . ?
Zn03 O9 Zn02 103.7(3) . . ?
Zn03 O9 H9 111.0 . . ?
C8 O3 Zn01 146.4(7) . 3_545 ?
C7 O1AA Zn01 139.1(7) . . ?
N1 O7 Zn01 116.5(5) . . ?
C7 O0AA Zn02 121.7(6) . . ?
S1 O1S Zn01 128.4(4) . . ?
C8 O4 Zn03 113.9(7) . 3_545 ?
S1 O3S Zn02 118.9(4) . . ?
C9 O6 Zn02 135.1(8) . 2_455 ?
S1 O2S Zn03 122.0(4) . . ?
O8 N2 C17 118.6(8) . . ?
O8 N2 C18 120.6(8) . . ?
C17 N2 C18 120.8(8) . . ?
O7 N1 C10 119.5(8) . . ?
O7 N1 C14 119.9(8) . . ?
C14 N1 C10 120.6(8) . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(9) . . ?
C12 C11 H11 120.2 . . ?
C2 C1 C6 119.9(8) . . ?
C2 C1 C7 119.0(8) . . ?
C6 C1 C7 121.1(8) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(9) . . ?
C17 C16 H16 119.5 . . ?
C2 C3 C8 118.7(8) . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 C8 122.2(8) . . ?
C1 C2 C3 120.7(8) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C16 C15 C12 121.7(8) . . ?
C19 C15 C16 116.6(8) . . ?
C19 C15 C12 121.7(8) . . ?
N1 C10 C11 121.0(9) . . ?
N1 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(9) . . ?
C5 C6 H6 120.2 . . ?
C9 O5 Zn03 125.0(7) . 2_455 ?
C11 C12 C15 120.1(8) . . ?
C13 C12 C11 117.4(8) . . ?
C13 C12 C15 122.5(8) . . ?
O1AA C7 O0AA 129.1(9) . . ?
O1AA C7 C1 115.0(9) . . ?
O0AA C7 C1 115.9(8) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(9) . . ?
C14 C13 H13 119.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(9) . . ?
C5 C4 H4 120.4 . . ?
O3 C8 O4 126.9(10) . . ?
O3 C8 C3 118.2(9) . . ?
O4 C8 C3 114.9(9) . . ?
C15 C19 H19 118.6 . . ?
C15 C19 C18 122.9(9) . . ?
C18 C19 H19 118.6 . . ?
N2 C17 C16 120.0(9) . . ?
N2 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C6 C5 C4 121.4(8) . . ?
C6 C5 C9 118.8(9) . . ?
C4 C5 C9 119.8(9) . . ?
N1 C14 C13 120.5(9) . . ?
N1 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O6 C9 O5 125.3(9) . . ?
O6 C9 C5 116.7(10) . . ?
O5 C9 C5 118.0(10) . . ?
N2 C18 C19 118.4(10) . . ?
N2 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
Zn01 O3W H3WA 110.5 . . ?
Zn01 O3W H3WB 110.9 . . ?
H3WA O3W H3WB 108.2 . . ?

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
Zn01 O3 C8 O4 9.8(17) 3_545 . . . ?
Zn01 O3 C8 C3 -169.3(7) 3_545 . . . ?
Zn01 O1AA C7 O0AA 15.3(17) . . . . ?
Zn01 O1AA C7 C1 -165.5(6) . . . . ?
Zn01 O7 N1 C10 84.6(9) . . . . ?
Zn01 O7 N1 C14 -93.3(8) . . . . ?
Zn02 O0AA C7 O1AA -16.3(14) . . . . ?
Zn02 O0AA C7 C1 164.5(6) . . . . ?
Zn02 O6 C9 O5 3.7(19) 2_455 . . . ?
Zn02 O6 C9 C5 -175.6(7) 2_455 . . . ?
Zn03 O4 C8 O3 8.0(12) 3_545 . . . ?
Zn03 O4 C8 C3 -172.9(5) 3_545 . . . ?
Zn03 O5 C9 O6 -1.7(16) 2_455 . . . ?
Zn03 O5 C9 C5 177.5(6) 2_455 . . . ?
O4S S1 O1S Zn01 -170.5(6) . . . . ?
O4S S1 O3S Zn02 -172.7(6) . . . . ?
O4S S1 O2S Zn03 -177.5(5) . . . . ?
O7 N1 C10 C11 -177.7(8) . . . . ?
O7 N1 C14 C13 176.5(8) . . . . ?
O8 N2 C17 C16 -173.0(8) . . . . ?
O8 N2 C18 C19 172.7(8) . . . . ?
O1S S1 O3S Zn02 -51.5(7) . . . . ?
O1S S1 O2S Zn03 61.6(6) . . . . ?
O3S S1 O1S Zn01 68.7(7) . . . . ?
O3S S1 O2S Zn03 -58.0(6) . . . . ?
O2S S1 O1S Zn01 -49.5(7) . . . . ?
O2S S1 O3S Zn02 67.2(7) . . . . ?
C11 C12 C13 C14 2.6(14) . . . . ?
C1 C6 C5 C4 -1.6(14) . . . . ?
C1 C6 C5 C9 178.0(8) . . . . ?
C16 C15 C12 C11 18.4(12) . . . . ?
C16 C15 C12 C13 -163.4(9) . . . . ?
C16 C15 C19 C18 4.3(12) . . . . ?
C3 C4 C5 C6 2.7(14) . . . . ?
C3 C4 C5 C9 -176.9(8) . . . . ?
C2 C1 C6 C5 -1.0(13) . . . . ?
C2 C1 C7 O1AA 5.8(12) . . . . ?
C2 C1 C7 O0AA -174.9(8) . . . . ?
C2 C3 C4 C5 -1.2(13) . . . . ?
C2 C3 C8 O3 0.7(11) . . . . ?
C2 C3 C8 O4 -178.4(8) . . . . ?
C15 C16 C17 N2 -0.1(14) . . . . ?
C15 C12 C13 C14 -175.7(8) . . . . ?
C15 C19 C18 N2 0.8(13) . . . . ?
C10 N1 C14 C13 -1.5(14) . . . . ?
C10 C11 C12 C15 174.6(8) . . . . ?
C10 C11 C12 C13 -3.7(13) . . . . ?
C6 C1 C2 C3 2.5(12) . . . . ?
C6 C1 C7 O1AA -177.3(8) . . . . ?
C6 C1 C7 O0AA 2.1(12) . . . . ?
C6 C5 C9 O6 1.3(15) . . . . ?
C6 C5 C9 O5 -178.0(9) . . . . ?
C12 C11 C10 N1 2.4(14) . . . . ?
C12 C15 C19 C18 -176.3(8) . . . . ?
C12 C13 C14 N1 0.0(15) . . . . ?
C7 C1 C2 C3 179.5(7) . . . . ?
C7 C1 C6 C5 -177.9(8) . . . . ?
C4 C3 C2 C1 -1.3(12) . . . . ?
C4 C3 C8 O3 -178.5(8) . . . . ?
C4 C3 C8 O4 2.3(12) . . . . ?
C4 C5 C9 O6 -179.1(9) . . . . ?
C4 C5 C9 O5 1.6(14) . . . . ?
C8 C3 C2 C1 179.4(7) . . . . ?
C8 C3 C4 C5 178.0(8) . . . . ?
C19 C15 C12 C11 -161.0(8) . . . . ?
C19 C15 C12 C13 17.2(12) . . . . ?
C17 N2 C18 C19 -5.7(13) . . . . ?
C17 C16 C15 C12 175.9(8) . . . . ?
C17 C16 C15 C19 -4.6(13) . . . . ?
C14 N1 C10 C11 0.3(14) . . . . ?
C18 N2 C17 C16 5.4(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.794(4)
2 0.206(4)

####################################################################### 
# 
# 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_298k1day
_database_code_depnum_ccdc_archive 'CCDC 1405388'
_audit_update_record             
;
2015-08-15 deposited with the CCDC.
2015-09-02 downloaded from the CCDC.
;
_audit_creation_date             2015-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H42 N6 O48 S3 Zn9, 2.95(O)'
_chemical_formula_sum            'C57 H42 N6 O50.95 S3 Zn9'
_chemical_formula_weight         2310.67
_chemical_absolute_configuration ?
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3'
_space_group_name_Hall           'R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   18.815(5)
_cell_length_b                   18.815(5)
_cell_length_c                   21.425(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6568(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3455
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.351
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                9890
_reflns_number_total             12155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.337(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         12155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.099
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1654
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.2623(12) 0.7377(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Uiso: O4W(0.05) O6W(0.05) O5W(0.05)
4.a Rotating group:
 O3W(H3WA,H3WB)
4.b Ternary CH refined with riding coordinates:
 O9(H9)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C16(H16), C2(H2), C10(H10), C6(H6), C13(H13), C4(H4), C19(H19),
 C17(H17), C14(H14), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 1.54335(6) 1.65025(6) 1.51717(5) 0.0222(2) Uani 1 1 d . . . . .
Zn02 Zn 1.65371(6) 1.54507(6) 1.52630(5) 0.0268(2) Uani 1 1 d . . . . .
Zn03 Zn 1.74029(6) 1.74110(6) 1.54179(5) 0.0280(2) Uani 1 1 d . . . . .
S1 S 1.62651(14) 1.63162(15) 1.64381(10) 0.0294(4) Uani 1 1 d . . . . .
O9 O 1.6500(3) 1.6479(4) 1.4981(3) 0.0221(11) Uani 1 1 d . . . . .
H9 H 1.6604 1.6551 1.4531 0.026 Uiso 1 1 calc R . . . .
O3 O 1.1719(4) 1.3898(4) 1.5266(3) 0.0260(13) Uani 1 1 d . . . . .
O4S O 1.6153(5) 1.6235(5) 1.7111(3) 0.0438(18) Uani 1 1 d . . . . .
O2 O 1.4670(4) 1.5277(4) 1.5074(4) 0.0335(15) Uani 1 1 d . . . . .
O7 O 1.5213(5) 1.6629(4) 1.4236(3) 0.0361(15) Uani 1 1 d . . . . .
O1 O 1.5340(4) 1.4577(4) 1.5150(4) 0.0398(18) Uani 1 1 d . . . . .
O8 O 1.6561(5) 2.2081(4) 1.2948(4) 0.0393(16) Uani 1 1 d . . . . .
O1S O 1.5549(4) 1.6302(5) 1.6152(3) 0.0351(15) Uani 1 1 d . . . . .
O4 O 1.0980(4) 1.2519(4) 1.5258(4) 0.0396(17) Uani 1 1 d . . . . .
O3S O 1.6355(5) 1.5637(5) 1.6197(3) 0.0410(17) Uani 1 1 d . . . . .
O6 O 1.3803(5) 1.1640(5) 1.5433(4) 0.046(2) Uani 1 1 d . . . . .
O2S O 1.7016(4) 1.7105(5) 1.6290(3) 0.0392(16) Uani 1 1 d . . . . .
N2 N 1.6389(5) 2.1353(5) 1.3163(3) 0.0285(15) Uani 1 1 d . . . . .
N1 N 1.5395(5) 1.7377(5) 1.4048(4) 0.0314(16) Uani 1 1 d . . . . .
C11 C 1.5000(6) 1.8387(6) 1.3952(5) 0.036(2) Uani 1 1 d . . . . .
H11 H 1.4606 1.8541 1.4007 0.043 Uiso 1 1 calc R . . . .
C1 C 1.3904(5) 1.3852(5) 1.5162(4) 0.0215(14) Uani 1 1 d . . . . .
C16 C 1.5373(6) 2.0004(6) 1.3457(4) 0.0321(19) Uani 1 1 d . . . . .
H16 H 1.4827 1.9619 1.3533 0.039 Uiso 1 1 calc R . . . .
C3 C 1.2419(5) 1.3152(5) 1.5220(4) 0.0210(15) Uani 1 1 d . . . . .
C2 C 1.3176(5) 1.3880(5) 1.5182(4) 0.0197(14) Uani 1 1 d . . . . .
H2 H 1.3194 1.4383 1.5169 0.024 Uiso 1 1 calc R . . . .
C15 C 1.5980(6) 1.9791(6) 1.3529(4) 0.0286(17) Uani 1 1 d . . . . .
C10 C 1.4841(6) 1.7628(6) 1.4127(5) 0.035(2) Uani 1 1 d . . . . .
H10 H 1.4336 1.7269 1.4306 0.042 Uiso 1 1 calc R . . . .
C6 C 1.3869(5) 1.3096(5) 1.5212(4) 0.0246(16) Uani 1 1 d . . . . .
H6 H 1.4352 1.3074 1.5217 0.029 Uiso 1 1 calc R . . . .
O5 O 1.2451(5) 1.0926(4) 1.5280(5) 0.048(2) Uani 1 1 d . . . . .
C12 C 1.5757(6) 1.8930(6) 1.3691(4) 0.0305(18) Uani 1 1 d . . . . .
C7 C 1.4712(5) 1.4641(5) 1.5131(4) 0.0225(15) Uani 1 1 d . . . . .
C13 C 1.6304(7) 1.8645(6) 1.3594(5) 0.036(2) Uani 1 1 d . . . . .
H13 H 1.6804 1.8984 1.3400 0.043 Uiso 1 1 calc R . . . .
C4 C 1.2402(5) 1.2403(5) 1.5250(4) 0.0265(17) Uani 1 1 d . . . . .
H4 H 1.1902 1.1914 1.5266 0.032 Uiso 1 1 calc R . . . .
C8 C 1.1658(5) 1.3200(5) 1.5250(4) 0.0224(16) Uani 1 1 d . . . . .
C19 C 1.6793(6) 2.0397(6) 1.3437(5) 0.035(2) Uani 1 1 d . . . . .
H19 H 1.7213 2.0279 1.3498 0.042 Uiso 1 1 calc R . . . .
C17 C 1.5585(6) 2.0784(6) 1.3275(5) 0.033(2) Uani 1 1 d . . . . .
H17 H 1.5181 2.0927 1.3227 0.040 Uiso 1 1 calc R . . . .
C5 C 1.3129(5) 1.2387(5) 1.5254(4) 0.0255(17) Uani 1 1 d . . . . .
C14 C 1.6118(7) 1.7871(6) 1.3780(5) 0.035(2) Uani 1 1 d . . . . .
H14 H 1.6493 1.7693 1.3719 0.042 Uiso 1 1 calc R . . . .
C9 C 1.3137(5) 1.1600(5) 1.5325(5) 0.0290(19) Uani 1 1 d . . . . .
C18 C 1.6971(6) 2.1161(6) 1.3256(5) 0.035(2) Uani 1 1 d . . . . .
H18 H 1.7517 2.1562 1.3196 0.042 Uiso 1 1 calc R . . . .
O3W O 1.4418(4) 1.6588(4) 1.5477(3) 0.0297(13) Uani 1 1 d . . . . .
H3WA H 1.4506 1.6996 1.5802 0.045 Uiso 1 1 d GR . . . .
H3WB H 1.4129 1.6712 1.5152 0.045 Uiso 1 1 d GR . . . .
O1W O 1.6748(6) 1.4490(6) 1.5591(5) 0.058(2) Uani 1 1 d . . . . .
O2W O 1.6855(6) 1.5221(6) 1.4393(4) 0.053(2) Uani 1 1 d . . . . .
O4W O 1.5635(14) 1.3296(14) 1.4478(10) 0.050 Uiso 0.40(2) 1 d . . . . .
O6W O 1.5184(17) 1.3366(19) 1.6355(12) 0.050 Uiso 0.314(19) 1 d . . . . .
O5W O 1.6171(19) 1.294(2) 1.3866(14) 0.050 Uiso 0.27(2) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O9 2.069(5) . ?
Zn01 O3 2.159(6) 2_875 ?
Zn01 O2 2.028(6) . ?
Zn01 O7 2.085(7) . ?
Zn01 O1S 2.164(7) . ?
Zn01 O3W 2.100(6) . ?
Zn02 O9 2.061(6) . ?
Zn02 O1 2.032(7) . ?
Zn02 O3S 2.089(7) . ?
Zn02 O6 2.158(8) 3_785 ?
Zn02 O1W 2.154(8) . ?
Zn02 O2W 2.069(8) . ?
Zn03 O9 1.964(6) . ?
Zn03 O4 1.937(7) 2_875 ?
Zn03 O2S 1.983(7) . ?
Zn03 O5 1.922(7) 3_785 ?
S1 O4S 1.454(8) . ?
S1 O1S 1.468(7) . ?
S1 O3S 1.464(7) . ?
S1 O2S 1.484(8) . ?
O9 H9 0.9800 . ?
O3 Zn01 2.159(6) 3_685 ?
O3 C8 1.260(10) . ?
O2 C7 1.244(11) . ?
O7 N1 1.334(10) . ?
O1 C7 1.246(11) . ?
O8 N2 1.322(10) . ?
O4 Zn03 1.937(7) 3_685 ?
O4 C8 1.279(10) . ?
O6 Zn02 2.158(7) 2_865 ?
O6 C9 1.239(12) . ?
N2 C17 1.368(13) . ?
N2 C18 1.329(13) . ?
N1 C10 1.351(13) . ?
N1 C14 1.334(14) . ?
C11 H11 0.9300 . ?
C11 C10 1.356(14) . ?
C11 C12 1.389(14) . ?
C1 C2 1.398(11) . ?
C1 C6 1.394(11) . ?
C1 C7 1.504(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.394(13) . ?
C16 C17 1.372(14) . ?
C3 C2 1.400(11) . ?
C3 C4 1.395(11) . ?
C3 C8 1.479(11) . ?
C2 H2 0.9300 . ?
C15 C12 1.496(13) . ?
C15 C19 1.391(14) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.366(12) . ?
O5 Zn03 1.922(7) 2_865 ?
O5 C9 1.283(12) . ?
C12 C13 1.395(14) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.360(14) . ?
C17 H17 0.9300 . ?
C5 C9 1.496(12) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
O3W H3WA 0.9874 . ?
O3W H3WB 0.9804 . ?
O5W O5W 1.48(5) 2_865 ?
O5W O5W 1.48(5) 3_785 ?

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
O9 Zn01 O3 91.7(2) . 2_875 ?
O9 Zn01 O7 93.6(3) . . ?
O9 Zn01 O1S 90.3(3) . . ?
O9 Zn01 O3W 172.7(3) . . ?
O3 Zn01 O1S 93.3(3) 2_875 . ?
O2 Zn01 O9 95.6(3) . . ?
O2 Zn01 O3 172.4(3) . 2_875 ?
O2 Zn01 O7 87.8(3) . . ?
O2 Zn01 O1S 88.7(3) . . ?
O2 Zn01 O3W 88.0(3) . . ?
O7 Zn01 O3 89.7(3) . 2_875 ?
O7 Zn01 O1S 175.0(3) . . ?
O7 Zn01 O3W 92.9(3) . . ?
O3W Zn01 O3 85.0(3) . 2_875 ?
O3W Zn01 O1S 83.4(3) . . ?
O9 Zn02 O3S 92.1(3) . . ?
O9 Zn02 O6 89.9(3) . 3_785 ?
O9 Zn02 O1W 172.2(3) . . ?
O9 Zn02 O2W 94.7(3) . . ?
O1 Zn02 O9 100.4(3) . . ?
O1 Zn02 O3S 92.4(3) . . ?
O1 Zn02 O6 169.7(3) . 3_785 ?
O1 Zn02 O1W 87.4(4) . . ?
O1 Zn02 O2W 92.5(4) . . ?
O3S Zn02 O6 87.5(4) . 3_785 ?
O3S Zn02 O1W 86.7(4) . . ?
O1W Zn02 O6 82.3(4) . 3_785 ?
O2W Zn02 O3S 170.8(3) . . ?
O2W Zn02 O6 86.3(4) . 3_785 ?
O2W Zn02 O1W 85.7(4) . . ?
O9 Zn03 O2S 99.3(3) . . ?
O4 Zn03 O9 114.6(3) 2_875 . ?
O4 Zn03 O2S 107.0(4) 2_875 . ?
O5 Zn03 O9 115.3(3) 3_785 . ?
O5 Zn03 O4 107.2(3) 3_785 2_875 ?
O5 Zn03 O2S 113.1(4) 3_785 . ?
O4S S1 O1S 109.2(4) . . ?
O4S S1 O3S 109.4(5) . . ?
O4S S1 O2S 109.4(5) . . ?
O1S S1 O2S 109.6(4) . . ?
O3S S1 O1S 110.0(5) . . ?
O3S S1 O2S 109.2(5) . . ?
Zn01 O9 H9 108.7 . . ?
Zn02 O9 Zn01 116.8(3) . . ?
Zn02 O9 H9 108.7 . . ?
Zn03 O9 Zn01 107.6(3) . . ?
Zn03 O9 Zn02 106.2(3) . . ?
Zn03 O9 H9 108.7 . . ?
C8 O3 Zn01 145.3(6) . 3_685 ?
C7 O2 Zn01 137.3(6) . . ?
N1 O7 Zn01 116.7(6) . . ?
C7 O1 Zn02 130.3(6) . . ?
S1 O1S Zn01 125.0(4) . . ?
C8 O4 Zn03 115.7(6) . 3_685 ?
S1 O3S Zn02 125.8(4) . . ?
C9 O6 Zn02 145.3(7) . 2_865 ?
S1 O2S Zn03 121.3(4) . . ?
O8 N2 C17 118.3(8) . . ?
O8 N2 C18 121.7(8) . . ?
C18 N2 C17 120.0(8) . . ?
O7 N1 C10 119.7(9) . . ?
C14 N1 O7 119.9(8) . . ?
C14 N1 C10 120.4(8) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(10) . . ?
C12 C11 H11 120.3 . . ?
C2 C1 C7 119.3(7) . . ?
C6 C1 C2 119.2(7) . . ?
C6 C1 C7 121.3(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(9) . . ?
C2 C3 C8 119.0(7) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 C8 121.7(7) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C16 C15 C12 120.7(9) . . ?
C19 C15 C16 118.1(9) . . ?
C19 C15 C12 121.2(9) . . ?
N1 C10 C11 122.0(10) . . ?
N1 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(8) . . ?
C5 C6 H6 119.8 . . ?
C9 O5 Zn03 111.4(7) . 2_865 ?
C11 C12 C15 121.4(9) . . ?
C11 C12 C13 117.3(9) . . ?
C13 C12 C15 121.3(9) . . ?
O2 C7 O1 127.9(8) . . ?
O2 C7 C1 115.8(8) . . ?
O1 C7 C1 116.3(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(10) . . ?
C14 C13 H13 119.4 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
O3 C8 O4 124.6(8) . . ?
O3 C8 C3 118.6(7) . . ?
O4 C8 C3 116.8(7) . . ?
C15 C19 H19 120.1 . . ?
C18 C19 C15 119.7(9) . . ?
C18 C19 H19 120.1 . . ?
N2 C17 C16 120.2(9) . . ?
N2 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 C9 117.7(8) . . ?
C4 C5 C9 121.4(8) . . ?
N1 C14 C13 119.5(10) . . ?
N1 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O6 C9 O5 124.0(9) . . ?
O6 C9 C5 117.9(8) . . ?
O5 C9 C5 118.0(8) . . ?
N2 C18 C19 122.0(10) . . ?
N2 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
Zn01 O3W H3WA 118.3 . . ?
Zn01 O3W H3WB 115.6 . . ?
H3WA O3W H3WB 102.2 . . ?
O5W O5W O5W 60.00(4) 2_865 3_785 ?

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
Zn01 O3 C8 O4 -13.7(17) 3_685 . . . ?
Zn01 O3 C8 C3 166.2(7) 3_685 . . . ?
Zn01 O2 C7 O1 -17.0(16) . . . . ?
Zn01 O2 C7 C1 164.8(7) . . . . ?
Zn01 O7 N1 C10 -84.8(10) . . . . ?
Zn01 O7 N1 C14 95.7(9) . . . . ?
Zn02 O1 C7 O2 13.0(16) . . . . ?
Zn02 O1 C7 C1 -168.9(6) . . . . ?
Zn02 O6 C9 O5 37(2) 2_865 . . . ?
Zn02 O6 C9 C5 -143.9(10) 2_865 . . . ?
Zn03 O4 C8 O3 -8.6(13) 3_685 . . . ?
Zn03 O4 C8 C3 171.5(6) 3_685 . . . ?
Zn03 O5 C9 O6 1.1(14) 2_865 . . . ?
Zn03 O5 C9 C5 -177.7(7) 2_865 . . . ?
O4S S1 O1S Zn01 174.5(5) . . . . ?
O4S S1 O3S Zn02 -179.7(5) . . . . ?
O4S S1 O2S Zn03 177.1(5) . . . . ?
O7 N1 C10 C11 179.0(9) . . . . ?
O7 N1 C14 C13 -179.3(9) . . . . ?
O8 N2 C17 C16 175.6(9) . . . . ?
O8 N2 C18 C19 -175.5(9) . . . . ?
O1S S1 O3S Zn02 60.4(7) . . . . ?
O1S S1 O2S Zn03 -63.3(6) . . . . ?
O3S S1 O1S Zn01 -65.4(6) . . . . ?
O3S S1 O2S Zn03 57.3(6) . . . . ?
O2S S1 O1S Zn01 54.7(6) . . . . ?
O2S S1 O3S Zn02 -60.0(7) . . . . ?
C11 C12 C13 C14 -3.4(15) . . . . ?
C1 C6 C5 C4 -0.1(15) . . . . ?
C1 C6 C5 C9 -178.3(8) . . . . ?
C16 C15 C12 C11 -19.3(13) . . . . ?
C16 C15 C12 C13 161.6(9) . . . . ?
C16 C15 C19 C18 -2.7(14) . . . . ?
C3 C4 C5 C6 -1.9(15) . . . . ?
C3 C4 C5 C9 176.2(9) . . . . ?
C2 C1 C6 C5 2.6(14) . . . . ?
C2 C1 C7 O2 -5.6(12) . . . . ?
C2 C1 C7 O1 176.1(8) . . . . ?
C2 C3 C4 C5 1.4(13) . . . . ?
C2 C3 C8 O3 -2.9(12) . . . . ?
C2 C3 C8 O4 177.1(9) . . . . ?
C15 C16 C17 N2 0.0(15) . . . . ?
C15 C12 C13 C14 175.8(9) . . . . ?
C15 C19 C18 N2 -0.1(16) . . . . ?
C10 N1 C14 C13 1.2(15) . . . . ?
C10 C11 C12 C15 -176.1(9) . . . . ?
C10 C11 C12 C13 3.1(14) . . . . ?
C6 C1 C2 C3 -3.2(12) . . . . ?
C6 C1 C7 O2 178.6(8) . . . . ?
C6 C1 C7 O1 0.3(13) . . . . ?
C6 C5 C9 O6 10.4(15) . . . . ?
C6 C5 C9 O5 -170.7(10) . . . . ?
C12 C11 C10 N1 -0.7(16) . . . . ?
C12 C15 C19 C18 176.4(9) . . . . ?
C12 C13 C14 N1 1.2(16) . . . . ?
C7 C1 C2 C3 -179.1(8) . . . . ?
C7 C1 C6 C5 178.5(8) . . . . ?
C4 C3 C2 C1 1.2(12) . . . . ?
C4 C3 C8 O3 175.0(8) . . . . ?
C4 C3 C8 O4 -5.1(13) . . . . ?
C4 C5 C9 O6 -167.8(9) . . . . ?
C4 C5 C9 O5 11.1(15) . . . . ?
C8 C3 C2 C1 179.0(7) . . . . ?
C8 C3 C4 C5 -176.4(8) . . . . ?
C19 C15 C12 C11 161.7(9) . . . . ?
C19 C15 C12 C13 -17.5(13) . . . . ?
C17 N2 C18 C19 2.9(15) . . . . ?
C17 C16 C15 C12 -176.4(9) . . . . ?
C17 C16 C15 C19 2.7(14) . . . . ?
C14 N1 C10 C11 -1.5(16) . . . . ?
C18 N2 C17 C16 -2.8(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2623(12)
2 0.7377(12)

