# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Compound_5_ZnZn
_database_code_depnum_ccdc_archive 'CCDC 2030816'
loop_
_audit_author_name
_audit_author_address
'L. Niederegger'
;TUM
Germany
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        '[Zn2(PDIeCy)(OTf)4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H53 F12 N7 O12 S4 Zn2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C37 H53 F12 N7 O12 S4 Zn2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1274.88
_chemical_compound_source        'see text'

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'
F F 0.0171 0.0103 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.8764(16)
_cell_length_b                   15.6215(19)
_cell_length_c                   15.7745(19)
_cell_angle_alpha                71.766(5)
_cell_angle_beta                 77.414(5)
_cell_angle_gamma                80.424(5)
_cell_volume                     2924.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.3154
_cell_measurement_theta_max      25.6533
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.183
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    1.057
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6458
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           2-20 s per frame
dx                                  80 mm
4395 frames measured in 15 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            79287
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10709
# number of observed reflections (> n sig(I))
_reflns_number_gt                8434
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2018/3 (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.1188P)²+9.5945P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10709
_refine_ls_number_parameters     1077
_refine_ls_number_restraints     1623
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2260
_refine_ls_wR_factor_gt          0.2023
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.109

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn Uani 0.24224(5) 0.31591(4) 0.22019(4) 1.000 0.0419(2) d . . .
Zn2 Zn Uani 0.35477(5) 0.24321(4) 0.56348(4) 1.000 0.0466(2) d . . .
S1 S Uani 0.02987(16) 0.45813(13) 0.29208(12) 1.000 0.0715(6) d . . .
S2 S Uani 0.50728(14) 0.24684(13) 0.21269(12) 0.753(4) 0.0429(6) d DUP A 1
S2A S Uani 0.4982(5) 0.2826(5) 0.1519(5) 0.247(4) 0.0615(17) d DUP A 2
S3 S Uani 0.24672(17) 0.15073(13) 0.42213(12) 0.720(4) 0.0386(6) d DUP A 3
S3A S Uani 0.1960(5) 0.1924(4) 0.4248(4) 0.280(4) 0.0535(16) d DUP A 4
S4 S Uani 0.42674(14) 0.32037(10) 0.73119(9) 1.000 0.0537(5) d . . .
F1 F Uani -0.0504(5) 0.6171(4) 0.2026(4) 1.000 0.112(2) d . . .
F2 F Uani -0.0259(6) 0.5171(5) 0.1341(5) 1.000 0.149(3) d . . .
F3 F Uani 0.1065(5) 0.5744(4) 0.1408(4) 1.000 0.121(2) d . . .
F4 F Uani 0.5746(5) 0.1140(4) 0.1401(5) 0.753(4) 0.0745(19) d DUP A 1
F4A F Uani 0.5495(15) 0.1491(12) 0.0766(13) 0.247(4) 0.092(5) d DUP A 2
F5 F Uani 0.6868(5) 0.2015(7) 0.1240(7) 0.753(4) 0.131(3) d DUP A 1
F5A F Uani 0.6650(13) 0.2319(11) 0.0665(12) 0.247(4) 0.087(5) d DUP A 2
F6 F Uani 0.5522(8) 0.2424(6) 0.0491(4) 0.753(4) 0.123(3) d DUP A 1
F6A F Uani 0.6036(16) 0.1262(13) 0.1974(13) 0.247(4) 0.113(4) d DUP A 2
F7 F Uani 0.0538(6) 0.1121(6) 0.4929(6) 0.720(4) 0.117(3) d DUP A 3
F7A F Uani 0.2289(14) 0.0219(9) 0.4330(11) 0.280(4) 0.092(4) d DUP A 4
F8 F Uani 0.1749(6) 0.0070(4) 0.5393(4) 0.720(4) 0.086(2) d DUP A 3
F8A F Uani 0.1119(13) 0.0561(11) 0.5435(7) 0.280(4) 0.073(4) d DUP A 4
F9 F Uani 0.1399(8) 0.0318(5) 0.4068(4) 0.720(4) 0.105(3) d DUP A 3
F9A F Uani 0.0719(11) 0.0831(10) 0.4140(9) 0.280(4) 0.068(4) d DUP A 4
F10 F Uani 0.4341(4) 0.1571(3) 0.8406(3) 1.000 0.0828(18) d . . .
F11 F Uani 0.4558(4) 0.2586(3) 0.8984(3) 1.000 0.0897(18) d . . .
F12 F Uani 0.5809(4) 0.2145(3) 0.8067(4) 1.000 0.098(2) d . . .
O1 O Uani 0.0922(3) 0.3828(3) 0.2608(3) 1.000 0.0621(17) d . . .
O2 O Uani 0.0855(6) 0.4980(4) 0.3361(4) 1.000 0.103(3) d . . .
O3 O Uani -0.0780(5) 0.4426(5) 0.3342(5) 1.000 0.114(3) d . . .
O4 O Uani 0.3989(4) 0.2405(5) 0.2094(5) 0.753(4) 0.0526(18) d DUP A 1
O4A O Uani 0.3971(10) 0.2490(16) 0.1829(14) 0.247(4) 0.046(3) d DUP A 2
O5 O Uani 0.5366(7) 0.3386(5) 0.1874(5) 0.753(4) 0.061(2) d DUP A 1
O5A O Uani 0.5504(19) 0.3125(15) 0.2071(15) 0.247(4) 0.065(5) d DUP A 2
O6 O Uani 0.5379(6) 0.1876(5) 0.2935(4) 0.753(4) 0.083(2) d DUP A 1
O6A O Uani 0.4992(15) 0.3393(12) 0.0602(8) 0.247(4) 0.080(5) d DUP A 2
O7 O Uani 0.2064(6) 0.2157(6) 0.3451(4) 0.720(4) 0.0457(19) d DUP A 3
O7A O Uani 0.2334(17) 0.2143(15) 0.3276(6) 0.280(4) 0.046(3) d DUP A 4
O8 O Uani 0.2435(5) 0.1888(5) 0.4960(4) 0.720(4) 0.0508(17) d DUP A 3
O8A O Uani 0.2812(10) 0.1795(12) 0.4758(10) 0.280(4) 0.046(3) d DUP A 4
O9 O Uani 0.3440(5) 0.0976(4) 0.4035(4) 0.720(4) 0.069(2) d DUP A 3
O9A O Uani 0.1024(11) 0.2457(11) 0.4546(11) 0.280(4) 0.079(5) d DUP A 4
O10 O Uani 0.4503(4) 0.2792(3) 0.6575(3) 1.000 0.0607(16) d . . .
O11 O Uani 0.4829(6) 0.3952(3) 0.7180(4) 1.000 0.095(2) d . . .
O12 O Uani 0.3139(4) 0.3303(4) 0.7670(3) 1.000 0.0789(19) d . . .
N1 N Uani 0.1767(3) 0.2422(3) 0.1438(3) 1.000 0.0419(14) d . . .
N2 N Uani 0.2661(3) 0.3948(3) 0.0878(3) 1.000 0.0392(12) d . . .
N3 N Uani 0.3141(4) 0.4347(3) 0.2232(3) 1.000 0.0514(16) d . . .
N4 N Uani 0.3485(6) 0.3736(4) 0.4701(4) 0.763(7) 0.0460(16) d DUP A 5
N4A N Uani 0.3831(13) 0.3716(10) 0.4515(11) 0.237(7) 0.050(2) d DUP A 6
N5 N Uani 0.5034(5) 0.2021(5) 0.4942(5) 0.763(7) 0.0506(17) d DUP A 5
N5A N Uani 0.4925(15) 0.1805(12) 0.5117(17) 0.237(7) 0.058(3) d DUP A 6
N6 N Uani 0.3704(7) 0.1096(5) 0.6551(5) 0.763(7) 0.0552(19) d DUP A 5
N6A N Uani 0.3308(16) 0.1290(12) 0.6661(14) 0.237(7) 0.061(3) d DUP A 6
N7 N Uani 0.2121(5) 0.2836(6) 0.6365(5) 0.763(7) 0.0597(19) d DUP A 5
N7A N Uani 0.2127(14) 0.3226(13) 0.6073(15) 0.237(7) 0.066(3) d DUP A 6
C1 C Uani 0.2420(4) 0.3668(4) 0.0237(3) 1.000 0.0407(16) d . . .
C2 C Uani 0.2651(5) 0.4156(4) -0.0672(4) 1.000 0.0480(17) d . . .
C3 C Uani 0.3137(5) 0.4945(4) -0.0895(4) 1.000 0.0542(19) d . . .
C4 C Uani 0.3373(5) 0.5231(4) -0.0222(4) 1.000 0.0509(17) d . . .
C5 C Uani 0.3120(4) 0.4709(4) 0.0673(4) 1.000 0.0440(17) d . . .
C6 C Uani 0.1917(4) 0.2802(4) 0.0579(3) 1.000 0.0418(17) d . . .
C7 C Uani 0.1626(6) 0.2450(4) -0.0117(4) 1.000 0.059(2) d . . .
C8 C Uani 0.1312(13) 0.1515(11) 0.181(3) 0.49(2) 0.045(3) d DUP B 7
C8A C Uani 0.1235(13) 0.1655(11) 0.180(3) 0.51(2) 0.045(3) d DUP B 8
C9 C Uani 0.1994(12) 0.0715(11) 0.1858(16) 0.49(2) 0.049(2) d DUP B 7
C9A C Uani 0.1800(11) 0.0812(11) 0.1794(15) 0.51(2) 0.047(2) d DUP B 8
C10 C Uani 0.1527(14) -0.0100(11) 0.2204(16) 0.49(2) 0.052(3) d DUP B 7
C10A C Uani 0.1236(13) 0.0049(11) 0.2187(15) 0.51(2) 0.052(3) d DUP B 8
C11 C Uani 0.0450(14) -0.0114(12) 0.2536(14) 0.49(2) 0.054(3) d DUP B 7
C11A C Uani 0.0159(14) 0.0139(12) 0.2523(13) 0.51(2) 0.055(3) d DUP B 8
C12 C Uani -0.0205(12) 0.0677(13) 0.2535(13) 0.49(2) 0.051(3) d DUP B 7
C12A C Uani -0.0400(12) 0.0978(13) 0.2484(13) 0.51(2) 0.054(3) d DUP B 8
C13 C Uani 0.0206(11) 0.1532(11) 0.2169(13) 0.49(2) 0.048(3) d DUP B 7
C13A C Uani 0.0123(11) 0.1777(11) 0.2112(13) 0.51(2) 0.050(3) d DUP B 8
C14 C Uani 0.3209(12) 0.0674(14) 0.1539(13) 0.49(2) 0.050(3) d DUP B 7
C14A C Uani 0.2996(12) 0.0689(13) 0.1415(13) 0.51(2) 0.048(3) d DUP B 8
C15 C Uani 0.3502(15) 0.0309(19) 0.0693(14) 0.49(2) 0.055(4) d DUP B 7
C15A C Uani 0.3194(16) 0.0256(18) 0.0623(16) 0.51(2) 0.060(4) d DUP B 8
C16 C Uani 0.3786(19) 0.009(3) 0.2271(15) 0.49(2) 0.057(4) d DUP B 7
C16A C Uani 0.3619(19) 0.016(3) 0.2131(16) 0.51(2) 0.065(5) d DUP B 8
C17 C Uani -0.0491(11) 0.2385(12) 0.2200(11) 0.49(2) 0.057(3) d DUP B 7
C17A C Uani -0.0500(11) 0.2677(12) 0.2053(10) 0.51(2) 0.059(3) d DUP B 8
C18 C Uani -0.1174(18) 0.2659(18) 0.1470(15) 0.49(2) 0.097(6) d DUP B 7
C18A C Uani -0.0890(12) 0.3053(14) 0.1158(11) 0.51(2) 0.070(4) d DUP B 8
C19 C Uani -0.1226(19) 0.2329(16) 0.3113(13) 0.49(2) 0.092(5) d DUP B 7
C19A C Uani -0.1453(15) 0.2675(17) 0.2821(13) 0.51(2) 0.084(5) d DUP B 8
C20 C Uani 0.3337(5) 0.4930(4) 0.1466(4) 1.000 0.0497(17) d . . .
C21 C Uani 0.3763(6) 0.5821(4) 0.1304(5) 1.000 0.066(2) d . . .
C22 C Uani 0.3451(9) 0.4527(8) 0.3023(7) 0.763(7) 0.052(2) d DUP A 5
C22A C Uani 0.315(3) 0.456(3) 0.305(2) 0.237(7) 0.047(3) d DUP A 6
C23 C Uani 0.3223(7) 0.3706(6) 0.3842(5) 0.763(7) 0.0447(19) d DUP A 5
C23A C Uani 0.343(2) 0.3654(18) 0.3731(17) 0.237(7) 0.048(3) d DUP A 6
C24 C Uani 0.4488(8) 0.4112(6) 0.4583(6) 0.763(7) 0.0535(19) d DUP A 5
C24A C Uani 0.4936(16) 0.3911(14) 0.4350(19) 0.237(7) 0.052(3) d DUP A 6
C25 C Uani 0.5391(8) 0.3611(6) 0.4127(5) 0.763(7) 0.0531(19) d DUP A 5
C25A C Uani 0.5695(17) 0.3191(17) 0.4088(15) 0.237(7) 0.059(3) d DUP A 6
C26 C Uani 0.5808(7) 0.2675(7) 0.4657(6) 0.763(7) 0.060(2) d DUP A 5
C26A C Uani 0.5858(18) 0.2297(16) 0.481(2) 0.237(7) 0.059(3) d DUP A 6
C27 C Uani 0.5412(7) 0.1102(6) 0.5471(6) 0.763(7) 0.060(2) d DUP A 5
C27A C Uani 0.5048(18) 0.0887(13) 0.5759(17) 0.237(7) 0.059(3) d DUP A 6
C28 C Uani 0.4498(9) 0.0547(5) 0.6025(6) 0.763(7) 0.061(2) d DUP A 5
C28A C Uani 0.399(2) 0.0547(13) 0.6307(18) 0.237(7) 0.059(3) d DUP A 6
C29 C Uani 0.2736(9) 0.0690(7) 0.7030(6) 0.763(7) 0.066(2) d DUP A 5
C29A C Uani 0.2203(17) 0.1125(16) 0.6980(19) 0.237(7) 0.063(3) d DUP A 6
C30 C Uani 0.1947(8) 0.1319(7) 0.7460(6) 0.763(7) 0.069(2) d DUP A 5
C30A C Uani 0.150(2) 0.1893(16) 0.7239(15) 0.237(7) 0.067(3) d DUP A 6
C31 C Uani 0.1430(8) 0.2164(8) 0.6848(6) 0.763(7) 0.069(2) d DUP A 5
C31A C Uani 0.1236(16) 0.2739(17) 0.6484(18) 0.237(7) 0.070(3) d DUP A 6
C32 C Uani 0.1683(7) 0.3674(7) 0.5720(7) 0.763(7) 0.065(2) d DUP A 5
C32A C Uani 0.2023(16) 0.4123(15) 0.5367(16) 0.237(7) 0.062(3) d DUP A 6
C33 C Uani 0.2543(9) 0.4274(6) 0.5188(6) 0.763(7) 0.0585(19) d DUP A 5
C33A C Uani 0.3096(18) 0.4451(12) 0.4909(14) 0.237(7) 0.051(3) d DUP A 6
C34 C Uani 0.0125(7) 0.5471(6) 0.1877(5) 1.000 0.085(3) d . . .
C35 C Uani 0.5867(8) 0.1968(8) 0.1302(9) 0.753(4) 0.0729(19) d DUP A 1
C35A C Uani 0.5858(12) 0.1919(11) 0.1198(16) 0.247(4) 0.076(3) d DUP A 2
C36 C Uani 0.1473(14) 0.0713(9) 0.4668(6) 0.720(4) 0.069(2) d DUP A 3
C36A C Uani 0.1512(19) 0.0814(12) 0.4545(10) 0.280(4) 0.064(3) d DUP A 4
C37 C Uani 0.4777(6) 0.2332(5) 0.8236(5) 1.000 0.066(3) d . . .
H5NA H Uiso 0.47782 0.17063 0.45593 0.237(7) 0.0700 c RUP A 6
H2 H Uiso 0.24811 0.39536 -0.11291 1.000 0.0580 c RU . .
H6NA H Uiso 0.36034 0.13346 0.71802 0.237(7) 0.0720 c RUP A 6
H3 H Uiso 0.33069 0.52883 -0.15123 1.000 0.0650 c RU . .
H7NA H Uiso 0.23089 0.33865 0.65856 0.237(7) 0.0790 c RUP A 6
H4 H Uiso 0.37015 0.57720 -0.03666 1.000 0.0610 c RU . .
H5N H Uiso 0.48889 0.19506 0.43707 0.763(7) 0.0610 c RUP A 5
H6N H Uiso 0.40692 0.11479 0.70291 0.763(7) 0.0660 c RUP A 5
H7A H Uiso 0.12046 0.29329 -0.05065 1.000 0.0890 c RU . .
H7B H Uiso 0.12039 0.19368 0.01913 1.000 0.0890 c RU . .
H7C H Uiso 0.22806 0.22514 -0.04879 1.000 0.0890 c RU . .
H7N H Uiso 0.23245 0.30471 0.68374 0.763(7) 0.0710 c RUP A 5
H10 H Uiso 0.19642 -0.06544 0.22083 0.49(2) 0.0630 c RUP B 7
H10A H Uiso 0.16029 -0.05376 0.22212 0.51(2) 0.0620 c RUP B 8
H11 H Uiso 0.01536 -0.06769 0.27690 0.49(2) 0.0640 c RUP B 7
H11A H Uiso -0.02068 -0.03880 0.27870 0.51(2) 0.0660 c RUP B 8
H12 H Uiso -0.09443 0.06513 0.27839 0.49(2) 0.0620 c RUP B 7
H12A H Uiso -0.11472 0.10211 0.27105 0.51(2) 0.0640 c RUP B 8
H14 H Uiso 0.34261 0.13002 0.13594 0.49(2) 0.0600 c RUP B 7
H14A H Uiso 0.32515 0.13044 0.11635 0.51(2) 0.0580 c RUP B 8
H15A H Uiso 0.31370 0.07148 0.02087 0.49(2) 0.0820 c RUP B 7
H15B H Uiso 0.32763 -0.02997 0.08572 0.49(2) 0.0820 c RUP B 7
H15C H Uiso 0.42778 0.02824 0.04804 0.49(2) 0.0820 c RUP B 7
H15D H Uiso 0.27494 0.06074 0.01735 0.51(2) 0.0900 c RUP B 8
H15E H Uiso 0.30081 -0.03689 0.08585 0.51(2) 0.0900 c RUP B 8
H15F H Uiso 0.39505 0.02565 0.03361 0.51(2) 0.0900 c RUP B 8
H16A H Uiso 0.35504 -0.05213 0.24745 0.49(2) 0.0850 c RUP B 7
H16B H Uiso 0.36298 0.03464 0.27815 0.49(2) 0.0850 c RUP B 7
H16C H Uiso 0.45575 0.00493 0.20388 0.49(2) 0.0850 c RUP B 7
H16D H Uiso 0.33223 -0.04225 0.24474 0.51(2) 0.0970 c RUP B 8
H16E H Uiso 0.35799 0.04970 0.25656 0.51(2) 0.0970 c RUP B 8
H16F H Uiso 0.43681 0.00398 0.18550 0.51(2) 0.0970 c RUP B 8
H17 H Uiso -0.00190 0.28740 0.20757 0.49(2) 0.0690 c RUP B 7
H17A H Uiso -0.00077 0.30986 0.20765 0.51(2) 0.0700 c RUP B 8
H18A H Uiso -0.08737 0.23330 0.10171 0.49(2) 0.1460 c RUP B 7
H18B H Uiso -0.11863 0.33128 0.11771 0.49(2) 0.1460 c RUP B 7
H18C H Uiso -0.19048 0.25072 0.17433 0.49(2) 0.1460 c RUP B 7
H18D H Uiso -0.02923 0.30108 0.06623 0.51(2) 0.1050 c RUP B 8
H18E H Uiso -0.11786 0.36890 0.10780 0.51(2) 0.1050 c RUP B 8
H18F H Uiso -0.14517 0.27026 0.11521 0.51(2) 0.1050 c RUP B 8
H19A H Uiso -0.15292 0.29409 0.31389 0.49(2) 0.1380 c RUP B 7
H19B H Uiso -0.08144 0.20465 0.36030 0.49(2) 0.1380 c RUP B 7
H19C H Uiso -0.18059 0.19647 0.31830 0.49(2) 0.1380 c RUP B 7
H19D H Uiso -0.18269 0.32877 0.27339 0.51(2) 0.1250 c RUP B 8
H19E H Uiso -0.12004 0.24772 0.34023 0.51(2) 0.1250 c RUP B 8
H19F H Uiso -0.19438 0.22582 0.28213 0.51(2) 0.1250 c RUP B 8
H21A H Uiso 0.42901 0.59424 0.07411 1.000 0.0990 c RU . .
H21B H Uiso 0.41040 0.57907 0.18124 1.000 0.0990 c RU . .
H21C H Uiso 0.31721 0.63078 0.12541 1.000 0.0990 c RU . .
H22A H Uiso 0.30286 0.50805 0.31431 0.763(7) 0.0630 c RUP A 5
H22B H Uiso 0.42199 0.46152 0.28913 0.763(7) 0.0630 c RUP A 5
H22C H Uiso 0.24447 0.48465 0.32714 0.237(7) 0.0560 c RUP A 6
H22D H Uiso 0.36978 0.49760 0.29464 0.237(7) 0.0560 c RUP A 6
H23A H Uiso 0.24533 0.36291 0.39473 0.763(7) 0.0540 c RUP A 5
H23B H Uiso 0.36305 0.31616 0.36900 0.763(7) 0.0540 c RUP A 5
H23C H Uiso 0.27796 0.33288 0.39595 0.237(7) 0.0570 c RUP A 6
H23D H Uiso 0.39753 0.32834 0.34091 0.237(7) 0.0570 c RUP A 6
H24A H Uiso 0.46279 0.40865 0.51838 0.763(7) 0.0650 c RUP A 5
H24B H Uiso 0.44242 0.47565 0.42192 0.763(7) 0.0650 c RUP A 5
H24C H Uiso 0.50947 0.39892 0.49060 0.237(7) 0.0630 c RUP A 6
H24D H Uiso 0.50288 0.44873 0.38621 0.237(7) 0.0630 c RUP A 6
H25A H Uiso 0.59946 0.39891 0.39100 0.763(7) 0.0630 c RUP A 5
H25B H Uiso 0.51766 0.35523 0.35834 0.763(7) 0.0630 c RUP A 5
H25C H Uiso 0.63997 0.34291 0.38427 0.237(7) 0.0710 c RUP A 6
H25D H Uiso 0.54612 0.30630 0.35866 0.237(7) 0.0710 c RUP A 6
H26A H Uiso 0.64487 0.24514 0.42779 0.763(7) 0.0720 c RUP A 5
H26B H Uiso 0.60338 0.27217 0.52012 0.763(7) 0.0720 c RUP A 5
H26C H Uiso 0.64675 0.19137 0.45660 0.237(7) 0.0700 c RUP A 6
H26D H Uiso 0.60454 0.24160 0.53371 0.237(7) 0.0700 c RUP A 6
H27A H Uiso 0.58597 0.11558 0.58850 0.763(7) 0.0710 c RUP A 5
H27B H Uiso 0.58661 0.07785 0.50505 0.763(7) 0.0710 c RUP A 5
H27C H Uiso 0.55090 0.08927 0.61834 0.237(7) 0.0710 c RUP A 6
H27D H Uiso 0.54149 0.04570 0.54146 0.237(7) 0.0710 c RUP A 6
H28A H Uiso 0.41423 0.03730 0.56162 0.763(7) 0.0720 c RUP A 5
H28B H Uiso 0.47822 -0.00140 0.64475 0.763(7) 0.0720 c RUP A 5
H28C H Uiso 0.36032 0.03692 0.59179 0.237(7) 0.0710 c RUP A 6
H28D H Uiso 0.41205 0.00087 0.68203 0.237(7) 0.0710 c RUP A 6
H29A H Uiso 0.29157 0.01288 0.75059 0.763(7) 0.0800 c RUP A 5
H29B H Uiso 0.24070 0.05204 0.66021 0.763(7) 0.0800 c RUP A 5
H29C H Uiso 0.21597 0.05809 0.75131 0.237(7) 0.0750 c RUP A 6
H29D H Uiso 0.19326 0.09910 0.64992 0.237(7) 0.0750 c RUP A 6
H30A H Uiso 0.23132 0.15165 0.78471 0.763(7) 0.0830 c RUP A 5
H30B H Uiso 0.13674 0.09666 0.78671 0.763(7) 0.0830 c RUP A 5
H30C H Uiso 0.18340 0.20769 0.76523 0.237(7) 0.0810 c RUP A 6
H30D H Uiso 0.08124 0.16629 0.75898 0.237(7) 0.0810 c RUP A 6
H31A H Uiso 0.11356 0.19830 0.64074 0.763(7) 0.0830 c RUP A 5
H31B H Uiso 0.08225 0.24305 0.72234 0.763(7) 0.0830 c RUP A 5
H31C H Uiso 0.09843 0.25609 0.60192 0.237(7) 0.0840 c RUP A 6
H31D H Uiso 0.06484 0.31341 0.67369 0.237(7) 0.0840 c RUP A 6
H32A H Uiso 0.11211 0.40133 0.60641 0.763(7) 0.0790 c RUP A 5
H32B H Uiso 0.13492 0.35012 0.52967 0.763(7) 0.0790 c RUP A 5
H32C H Uiso 0.15848 0.45752 0.56544 0.237(7) 0.0740 c RUP A 6
H32D H Uiso 0.16468 0.40646 0.49059 0.237(7) 0.0740 c RUP A 6
H33A H Uiso 0.28127 0.45136 0.56010 0.763(7) 0.0700 c RUP A 5
H33B H Uiso 0.22414 0.47944 0.47320 0.763(7) 0.0700 c RUP A 5
H33C H Uiso 0.34365 0.45856 0.53517 0.237(7) 0.0610 c RUP A 6
H33D H Uiso 0.30016 0.50166 0.44132 0.237(7) 0.0610 c RUP A 6


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.108(4) . . yes
Zn1 O4 2.161(6) . . yes
Zn1 O7 2.112(7) . . yes
Zn1 N1 2.264(5) . . yes
Zn1 N2 2.052(5) . . yes
Zn1 N3 2.224(5) . . yes
Zn1 O4A 2.144(19) . . yes
Zn1 O7A 1.923(15) . . yes
Zn2 O8 2.355(7) . . yes
Zn2 O10 2.361(5) . . yes
Zn2 N4 2.108(6) . . yes
Zn2 N5 2.095(7) . . yes
Zn2 N6 2.141(8) . . yes
Zn2 N7 2.061(8) . . yes
Zn2 O8A 2.355(16) . . yes
Zn2 N4A 2.241(16) . . yes
Zn2 N5A 2.02(2) . . yes
Zn2 N6A 2.01(2) . . yes
Zn2 N7A 2.14(2) . . yes
S1 O1 1.466(5) . . yes
S1 O2 1.421(7) . . yes
S1 O3 1.428(7) . . yes
S1 C34 1.822(8) . . yes
S2 O4 1.429(6) . . yes
S2 O5 1.454(8) . . yes
S2 O6 1.413(7) . . yes
S2 C35 1.772(13) . . yes
S2A O6A 1.439(15) . . yes
S2A O4A 1.414(18) . . yes
S2A O5A 1.43(3) . . yes
S2A C35A 1.79(2) . . yes
S3 O7 1.451(7) . . yes
S3 O8 1.455(7) . . yes
S3 O9 1.411(7) . . yes
S3 C36 1.806(16) . . yes
S3A O7A 1.451(11) . . yes
S3A O8A 1.450(15) . . yes
S3A O9A 1.425(18) . . yes
S3A C36A 1.81(2) . . yes
S4 O10 1.451(5) . . yes
S4 O12 1.441(6) . . yes
S4 C37 1.813(8) . . yes
S4 O11 1.413(6) . . yes
F1 C34 1.300(11) . . yes
F2 C34 1.299(12) . . yes
F3 C34 1.334(11) . . yes
F4 C35 1.285(14) . . yes
F4A C35A 1.29(3) . . yes
F5 C35 1.284(13) . . yes
F5A C35A 1.28(3) . . yes
F6 C35 1.383(15) . . yes
F6A C35A 1.37(3) . . yes
F7 C36 1.311(19) . . yes
F7A C36A 1.31(3) . . yes
F8 C36 1.335(13) . . yes
F8A C36A 1.339(19) . . yes
F9 C36 1.308(15) . . yes
F9A C36A 1.31(3) . . yes
F10 C37 1.326(9) . . yes
F11 C37 1.319(9) . . yes
F12 C37 1.299(10) . . yes
N1 C6 1.283(6) . . yes
N1 C8A 1.38(3) . . yes
N1 C8 1.52(3) . . yes
N2 C1 1.330(7) . . yes
N2 C5 1.333(8) . . yes
N3 C20 1.268(8) . . yes
N3 C22 1.506(12) . . yes
N3 C22A 1.43(4) . . yes
N4 C23 1.482(10) . . yes
N4 C24 1.458(13) . . yes
N4 C33 1.558(12) . . yes
N4A C24A 1.46(3) . . yes
N4A C33A 1.56(3) . . yes
N4A C23A 1.48(3) . . yes
N5 C26 1.448(12) . . yes
N5 C27 1.480(12) . . yes
N5A C26A 1.45(3) . . yes
N5A C27A 1.48(3) . . yes
N6 C28 1.501(12) . . yes
N6 C29 1.442(14) . . yes
N6A C28A 1.51(3) . . yes
N6A C29A 1.44(3) . . yes
N7 C31 1.410(14) . . yes
N7 C32 1.496(14) . . yes
N7A C31A 1.41(3) . . yes
N7A C32A 1.50(3) . . yes
C1 C2 1.390(7) . . no
C1 C6 1.491(8) . . no
C2 C3 1.387(9) . . no
C3 C4 1.379(9) . . no
C4 C5 1.390(8) . . no
C5 C20 1.489(9) . . no
N5 H5N 1.0000 . . no
N5A H5NA 1.0000 . . no
N6 H6N 1.0000 . . no
C6 C7 1.508(8) . . no
N6A H6NA 1.0000 . . no
N7 H7N 1.0000 . . no
N7A H7NA 1.0000 . . no
C8 C13 1.41(3) . . no
C8 C9 1.39(3) . . no
C8A C13A 1.41(3) . . no
C8A C9A 1.40(3) . . no
C9 C14 1.53(2) . . no
C9 C10 1.40(3) . . no
C9A C14A 1.53(2) . . no
C9A C10A 1.40(3) . . no
C10 C11 1.37(3) . . no
C10A C11A 1.37(3) . . no
C11 C12 1.38(3) . . no
C11A C12A 1.38(3) . . no
C12 C13 1.42(3) . . no
C12A C13A 1.42(3) . . no
C13 C17 1.49(3) . . no
C13A C17A 1.49(3) . . no
C14 C15 1.56(3) . . no
C14 C16 1.49(3) . . no
C14A C15A 1.55(3) . . no
C14A C16A 1.48(3) . . no
C17 C19 1.53(3) . . no
C17 C18 1.51(3) . . no
C17A C18A 1.51(2) . . no
C17A C19A 1.53(3) . . no
C20 C21 1.508(9) . . no
C22 C23 1.524(14) . . no
C22A C23A 1.53(5) . . no
C24 C25 1.472(14) . . no
C24A C25A 1.46(3) . . no
C25 C26 1.515(14) . . no
C25A C26A 1.52(4) . . no
C27 C28 1.522(14) . . no
C27A C28A 1.53(4) . . no
C29 C30 1.498(15) . . no
C29A C30A 1.49(4) . . no
C30 C31 1.519(15) . . no
C30A C31A 1.52(4) . . no
C32 C33 1.502(15) . . no
C32A C33A 1.50(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C7 H7A 0.9800 . . no
C7 H7C 0.9800 . . no
C7 H7B 0.9800 . . no
C10 H10 0.9500 . . no
C10A H10A 0.9500 . . no
C11 H11 0.9500 . . no
C11A H11A 0.9500 . . no
C12 H12 0.9500 . . no
C12A H12A 0.9500 . . no
C14 H14 1.0000 . . no
C14A H14A 1.0000 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C15A H15D 0.9800 . . no
C15A H15F 0.9800 . . no
C15A H15E 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16C 0.9800 . . no
C16A H16D 0.9900 . . no
C16A H16F 0.9800 . . no
C16A H16E 0.9800 . . no
C17 H17 1.0000 . . no
C17A H17A 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18B 0.9800 . . no
C18A H18E 0.9800 . . no
C18A H18D 0.9800 . . no
C18A H18F 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C19A H19F 0.9800 . . no
C19A H19D 0.9800 . . no
C19A H19E 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C21 H21A 0.9800 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C22A H22D 0.9900 . . no
C22A H22C 0.9900 . . no
C23 H23B 0.9900 . . no
C23 H23A 0.9900 . . no
C23A H23C 0.9900 . . no
C23A H23D 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C24A H24C 0.9900 . . no
C24A H24D 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C25A H25C 0.9900 . . no
C25A H25D 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C26A H26C 0.9900 . . no
C26A H26D 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C27A H27C 0.9900 . . no
C27A H27D 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C28A H28C 0.9900 . . no
C28A H28D 0.9900 . . no
C29 H29A 0.9900 . . no
C29 H29B 0.9900 . . no
C29A H29C 0.9900 . . no
C29A H29D 0.9900 . . no
C30 H30A 0.9900 . . no
C30 H30B 0.9900 . . no
C30A H30C 0.9900 . . no
C30A H30D 0.9900 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C31A H31C 0.9900 . . no
C31A H31D 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C32A H32C 0.9900 . . no
C32A H32D 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no
C33A H33C 0.9900 . . no
C33A H33D 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 167.4(2) . . . yes
O1 Zn1 O7 85.1(3) . . . yes
O1 Zn1 N1 94.29(16) . . . yes
O1 Zn1 N2 96.64(17) . . . yes
O1 Zn1 N3 87.03(18) . . . yes
O1 Zn1 O4A 177.8(6) . . . yes
O1 Zn1 O7A 95.0(7) . . . yes
O4 Zn1 N1 94.2(2) . . . yes
O4 Zn1 N2 94.5(2) . . . yes
O4 Zn1 N3 90.2(2) . . . yes
O7 Zn1 N1 92.8(3) . . . yes
O7 Zn1 N2 167.8(3) . . . yes
O7 Zn1 N3 116.7(3) . . . yes
N1 Zn1 N2 75.06(17) . . . yes
N1 Zn1 N3 150.46(17) . . . yes
O4A Zn1 N1 87.8(6) . . . yes
O7A Zn1 N1 92.2(6) . . . yes
N2 Zn1 N3 75.48(17) . . . yes
O4A Zn1 N2 84.6(6) . . . yes
O7A Zn1 N2 163.3(6) . . . yes
O4A Zn1 N3 91.5(6) . . . yes
O7A Zn1 N3 117.1(6) . . . yes
O8 Zn2 O10 168.95(19) . . . yes
O10 Zn2 N4 95.4(2) . . . yes
O10 Zn2 N5 87.0(2) . . . yes
O10 Zn2 N6 83.8(3) . . . yes
O10 Zn2 N7 90.3(2) . . . yes
O8A Zn2 O10 168.5(4) . . . yes
O10 Zn2 N4A 93.6(4) . . . yes
O10 Zn2 N5A 88.3(6) . . . yes
O10 Zn2 N6A 85.0(6) . . . yes
O10 Zn2 N7A 91.7(6) . . . yes
N4 Zn2 N5 92.5(3) . . . yes
N4 Zn2 N6 176.8(3) . . . yes
N4 Zn2 N7 88.4(3) . . . yes
N5 Zn2 N6 84.4(3) . . . yes
N5 Zn2 N7 177.3(3) . . . yes
N6 Zn2 N7 94.7(3) . . . yes
N4A Zn2 N5A 90.8(8) . . . yes
N4A Zn2 N6A 178.6(8) . . . yes
N4A Zn2 N7A 83.2(7) . . . yes
N5A Zn2 N6A 89.4(9) . . . yes
N5A Zn2 N7A 173.9(9) . . . yes
N6A Zn2 N7A 96.6(8) . . . yes
O1 S1 O2 114.5(4) . . . yes
O1 S1 O3 114.2(4) . . . yes
O1 S1 C34 104.0(3) . . . yes
O2 S1 O3 115.9(4) . . . yes
O2 S1 C34 103.5(4) . . . yes
O3 S1 C34 102.3(4) . . . yes
O4 S2 O5 115.1(5) . . . yes
O4 S2 O6 111.3(5) . . . yes
O4 S2 C35 105.6(5) . . . yes
O5 S2 O6 115.8(5) . . . yes
O5 S2 C35 105.8(5) . . . yes
O6 S2 C35 101.6(5) . . . yes
O5A S2A O6A 116.5(13) . . . yes
O5A S2A C35A 106.7(12) . . . yes
O6A S2A C35A 94.5(11) . . . yes
O4A S2A O6A 107.1(12) . . . yes
O4A S2A C35A 104.5(12) . . . yes
O4A S2A O5A 123.0(14) . . . yes
O8 S3 O9 112.8(4) . . . yes
O8 S3 C36 104.0(4) . . . yes
O7 S3 O8 113.0(5) . . . yes
O7 S3 O9 117.0(4) . . . yes
O7 S3 C36 103.4(6) . . . yes
O9 S3 C36 104.9(6) . . . yes
O7A S3A O8A 113.2(11) . . . yes
O8A S3A O9A 114.0(10) . . . yes
O8A S3A C36A 104.6(11) . . . yes
O9A S3A C36A 102.9(10) . . . yes
O7A S3A O9A 116.3(12) . . . yes
O7A S3A C36A 104.1(11) . . . yes
O12 S4 C37 102.1(3) . . . yes
O11 S4 O12 116.2(4) . . . yes
O11 S4 C37 104.4(4) . . . yes
O10 S4 O11 115.7(3) . . . yes
O10 S4 O12 112.5(3) . . . yes
O10 S4 C37 103.8(3) . . . yes
Zn1 O1 S1 149.3(3) . . . yes
Zn1 O4 S2 140.9(5) . . . yes
Zn1 O4A S2A 130.5(16) . . . yes
Zn1 O7 S3 146.9(5) . . . yes
Zn1 O7A S3A 141.1(15) . . . yes
Zn2 O8 S3 141.6(4) . . . yes
Zn2 O8A S3A 144.0(11) . . . yes
Zn2 O10 S4 137.6(3) . . . yes
Zn1 N1 C8 127.7(16) . . . yes
Zn1 N1 C8A 127.2(17) . . . yes
Zn1 N1 C6 112.9(4) . . . yes
C6 N1 C8A 119.9(17) . . . yes
C6 N1 C8 119.1(16) . . . yes
Zn1 N2 C1 119.9(4) . . . yes
Zn1 N2 C5 118.7(4) . . . yes
C1 N2 C5 121.3(5) . . . yes
Zn1 N3 C22 128.8(5) . . . yes
C20 N3 C22A 120.7(17) . . . yes
Zn1 N3 C22A 123.5(16) . . . yes
C20 N3 C22 117.0(6) . . . yes
Zn1 N3 C20 114.2(4) . . . yes
C23 N4 C24 113.7(6) . . . yes
C23 N4 C33 109.6(7) . . . yes
C24 N4 C33 110.5(7) . . . yes
Zn2 N4 C24 108.9(5) . . . yes
Zn2 N4 C33 102.9(5) . . . yes
Zn2 N4 C23 110.7(5) . . . yes
C23A N4A C33A 109.1(17) . . . yes
C24A N4A C33A 108.6(16) . . . yes
Zn2 N4A C33A 103.0(11) . . . yes
C23A N4A C24A 116.4(19) . . . yes
Zn2 N4A C23A 107.6(14) . . . yes
Zn2 N4A C24A 111.3(14) . . . yes
C26 N5 C27 115.1(7) . . . yes
Zn2 N5 C26 114.9(6) . . . yes
Zn2 N5 C27 108.6(5) . . . yes
C26A N5A C27A 117(2) . . . yes
Zn2 N5A C26A 117.7(16) . . . yes
Zn2 N5A C27A 106.1(16) . . . yes
C28 N6 C29 115.5(8) . . . yes
Zn2 N6 C29 117.7(7) . . . yes
Zn2 N6 C28 105.4(5) . . . yes
C28A N6A C29A 113.4(19) . . . yes
Zn2 N6A C29A 114.5(16) . . . yes
Zn2 N6A C28A 104.6(15) . . . yes
Zn2 N7 C32 104.4(5) . . . yes
Zn2 N7 C31 117.0(7) . . . yes
C31 N7 C32 118.1(7) . . . yes
C31A N7A C32A 120.7(19) . . . yes
Zn2 N7A C31A 114.6(16) . . . yes
Zn2 N7A C32A 109.1(14) . . . yes
N2 C1 C2 120.9(5) . . . yes
N2 C1 C6 114.6(4) . . . yes
C2 C1 C6 124.5(5) . . . no
C1 C2 C3 118.4(6) . . . no
C2 C3 C4 120.1(6) . . . no
C3 C4 C5 118.5(6) . . . no
N2 C5 C20 114.8(5) . . . yes
C4 C5 C20 124.3(6) . . . no
N2 C5 C4 120.9(5) . . . yes
C27 N5 H5N 106.00 . . . no
C26 N5 H5N 106.00 . . . no
Zn2 N5 H5N 106.00 . . . no
C26A N5A H5NA 105.00 . . . no
Zn2 N5A H5NA 105.00 . . . no
C27A N5A H5NA 105.00 . . . no
C28 N6 H6N 106.00 . . . no
N1 C6 C7 125.7(5) . . . yes
C29 N6 H6N 106.00 . . . no
N1 C6 C1 117.4(5) . . . yes
Zn2 N6 H6N 106.00 . . . no
C1 C6 C7 117.0(4) . . . no
Zn2 N6A H6NA 108.00 . . . no
C29A N6A H6NA 108.00 . . . no
C28A N6A H6NA 108.00 . . . no
C32 N7 H7N 105.00 . . . no
Zn2 N7 H7N 105.00 . . . no
C31 N7 H7N 105.00 . . . no
C32A N7A H7NA 103.00 . . . no
Zn2 N7A H7NA 103.00 . . . no
C31A N7A H7NA 103.00 . . . no
N1 C8 C13 116.7(16) . . . yes
C9 C8 C13 123(2) . . . no
N1 C8 C9 119.9(18) . . . yes
N1 C8A C9A 119(2) . . . yes
N1 C8A C13A 117.4(17) . . . yes
C9A C8A C13A 123(2) . . . no
C8 C9 C14 124.4(19) . . . no
C10 C9 C14 118.3(17) . . . no
C8 C9 C10 117.3(18) . . . no
C8A C9A C10A 117.3(18) . . . no
C8A C9A C14A 123.2(18) . . . no
C10A C9A C14A 119.5(16) . . . no
C9 C10 C11 121.3(17) . . . no
C9A C10A C11A 120.8(17) . . . no
C10 C11 C12 120.8(18) . . . no
C10A C11A C12A 121.3(18) . . . no
C11 C12 C13 121.1(16) . . . no
C11A C12A C13A 121.0(16) . . . no
C8 C13 C17 122.7(17) . . . no
C8 C13 C12 116.1(17) . . . no
C12 C13 C17 121.2(14) . . . no
C8A C13A C12A 116.1(17) . . . no
C12A C13A C17A 120.1(14) . . . no
C8A C13A C17A 123.8(17) . . . no
C9 C14 C16 111.3(17) . . . no
C9 C14 C15 108.7(15) . . . no
C15 C14 C16 111(2) . . . no
C15A C14A C16A 112(2) . . . no
C9A C14A C15A 110.6(15) . . . no
C9A C14A C16A 111.9(17) . . . no
C13 C17 C18 110.5(17) . . . no
C13 C17 C19 113.8(16) . . . no
C18 C17 C19 108.5(16) . . . no
C13A C17A C18A 110.4(15) . . . no
C13A C17A C19A 114.2(16) . . . no
C18A C17A C19A 108.9(14) . . . no
C5 C20 C21 118.2(5) . . . no
N3 C20 C21 125.1(6) . . . yes
N3 C20 C5 116.7(6) . . . yes
N3 C22 C23 107.3(9) . . . yes
N3 C22A C23A 105(3) . . . yes
N4 C23 C22 116.3(8) . . . yes
N4A C23A C22A 115(2) . . . yes
N4 C24 C25 111.5(8) . . . yes
N4A C24A C25A 112.3(19) . . . yes
C24 C25 C26 118.6(7) . . . no
C24A C25A C26A 118(2) . . . no
N5 C26 C25 113.8(8) . . . yes
N5A C26A C25A 113(2) . . . yes
N5 C27 C28 112.8(8) . . . yes
N5A C27A C28A 113.6(19) . . . yes
N6 C28 C27 109.6(7) . . . yes
N6A C28A C27A 109.5(18) . . . yes
N6 C29 C30 111.9(9) . . . yes
N6A C29A C30A 114(2) . . . yes
C29 C30 C31 118.5(8) . . . no
C29A C30A C31A 118(2) . . . no
N7 C31 C30 114.8(9) . . . yes
N7A C31A C30A 112(2) . . . yes
N7 C32 C33 111.5(8) . . . yes
N7A C32A C33A 111.8(18) . . . yes
N4 C33 C32 110.6(8) . . . yes
N4A C33A C32A 110.2(17) . . . yes
S1 C34 F1 112.4(6) . . . yes
S1 C34 F2 111.0(7) . . . yes
S1 C34 F3 110.9(6) . . . yes
F1 C34 F2 108.6(8) . . . yes
F2 C34 F3 105.1(7) . . . yes
F1 C34 F3 108.7(8) . . . yes
S2 C35 F6 106.5(8) . . . yes
F4 C35 F5 107.6(11) . . . yes
F4 C35 F6 102.8(10) . . . yes
F5 C35 F6 111.4(11) . . . yes
S2 C35 F4 116.5(9) . . . yes
S2 C35 F5 111.7(9) . . . yes
F4A C35A F6A 103.1(18) . . . yes
F5A C35A F6A 119.0(17) . . . yes
S2A C35A F4A 116.9(14) . . . yes
S2A C35A F5A 103.1(14) . . . yes
S2A C35A F6A 107.7(16) . . . yes
F4A C35A F5A 108(2) . . . yes
S3 C36 F8 109.6(11) . . . yes
S3 C36 F7 110.6(10) . . . yes
F7 C36 F9 109.9(14) . . . yes
S3 C36 F9 111.2(8) . . . yes
F7 C36 F8 107.6(9) . . . yes
F8 C36 F9 107.9(11) . . . yes
S3A C36A F8A 108.6(13) . . . yes
F8A C36A F9A 105.8(18) . . . yes
S3A C36A F7A 111.5(16) . . . yes
F7A C36A F9A 108.6(16) . . . yes
S3A C36A F9A 111.4(14) . . . yes
F7A C36A F8A 110.9(16) . . . yes
S4 C37 F10 110.5(5) . . . yes
F10 C37 F11 108.2(6) . . . yes
S4 C37 F11 111.1(5) . . . yes
S4 C37 F12 112.8(5) . . . yes
F11 C37 F12 106.5(6) . . . yes
F10 C37 F12 107.6(6) . . . yes
C3 C2 H2 121.00 . . . no
C1 C2 H2 121.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7C 109.00 . . . no
C6 C7 H7A 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
C9 C10 H10 119.00 . . . no
C11 C10 H10 119.00 . . . no
C9A C10A H10A 120.00 . . . no
C11A C10A H10A 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C10A C11A H11A 119.00 . . . no
C12A C11A H11A 119.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C11A C12A H12A 119.00 . . . no
C13A C12A H12A 120.00 . . . no
C15 C14 H14 109.00 . . . no
C16 C14 H14 109.00 . . . no
C9 C14 H14 109.00 . . . no
C9A C14A H14A 108.00 . . . no
C15A C14A H14A 108.00 . . . no
C16A C14A H14A 107.00 . . . no
C14 C15 H15B 110.00 . . . no
C14 C15 H15C 109.00 . . . no
C14 C15 H15A 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
C14A C15A H15D 109.00 . . . no
C14A C15A H15E 110.00 . . . no
C14A C15A H15F 109.00 . . . no
H15D C15A H15E 109.00 . . . no
H15D C15A H15F 109.00 . . . no
H15E C15A H15F 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 110.00 . . . no
C14 C16 H16C 110.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C14A C16A H16F 110.00 . . . no
C14A C16A H16D 109.00 . . . no
C14A C16A H16E 110.00 . . . no
H16E C16A H16F 110.00 . . . no
H16D C16A H16E 109.00 . . . no
H16D C16A H16F 109.00 . . . no
C13 C17 H17 108.00 . . . no
C18 C17 H17 108.00 . . . no
C19 C17 H17 108.00 . . . no
C19A C17A H17A 108.00 . . . no
C13A C17A H17A 108.00 . . . no
C18A C17A H17A 108.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 110.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17A C18A H18D 109.00 . . . no
C17A C18A H18E 110.00 . . . no
C17A C18A H18F 109.00 . . . no
H18D C18A H18E 109.00 . . . no
H18D C18A H18F 109.00 . . . no
H18E C18A H18F 109.00 . . . no
C17 C19 H19C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
H19B C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
C17A C19A H19D 110.00 . . . no
H19D C19A H19E 109.00 . . . no
C17A C19A H19E 109.00 . . . no
C17A C19A H19F 109.00 . . . no
H19D C19A H19F 110.00 . . . no
H19E C19A H19F 109.00 . . . no
C20 C21 H21C 109.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21B C21 H21C 109.00 . . . no
N3 C22 H22B 110.00 . . . no
C23 C22 H22A 110.00 . . . no
C23 C22 H22B 110.00 . . . no
N3 C22 H22A 110.00 . . . no
H22A C22 H22B 109.00 . . . no
N3 C22A H22D 110.00 . . . no
C23A C22A H22C 111.00 . . . no
N3 C22A H22C 111.00 . . . no
C23A C22A H22D 110.00 . . . no
H22C C22A H22D 109.00 . . . no
C22 C23 H23A 108.00 . . . no
C22 C23 H23B 108.00 . . . no
H23A C23 H23B 107.00 . . . no
N4 C23 H23B 108.00 . . . no
N4 C23 H23A 108.00 . . . no
H23C C23A H23D 107.00 . . . no
C22A C23A H23D 109.00 . . . no
N4A C23A H23C 108.00 . . . no
N4A C23A H23D 109.00 . . . no
C22A C23A H23C 108.00 . . . no
N4 C24 H24A 109.00 . . . no
N4 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 109.00 . . . no
N4A C24A H24C 109.00 . . . no
H24C C24A H24D 108.00 . . . no
N4A C24A H24D 109.00 . . . no
C25A C24A H24C 109.00 . . . no
C25A C24A H24D 109.00 . . . no
C24 C25 H25B 108.00 . . . no
C26 C25 H25A 108.00 . . . no
C26 C25 H25B 108.00 . . . no
C24 C25 H25A 108.00 . . . no
H25A C25 H25B 107.00 . . . no
C24A C25A H25D 108.00 . . . no
C26A C25A H25C 108.00 . . . no
C24A C25A H25C 108.00 . . . no
H25C C25A H25D 107.00 . . . no
C26A C25A H25D 108.00 . . . no
N5 C26 H26B 109.00 . . . no
N5 C26 H26A 109.00 . . . no
H26A C26 H26B 108.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
N5A C26A H26D 109.00 . . . no
H26C C26A H26D 108.00 . . . no
C25A C26A H26C 109.00 . . . no
C25A C26A H26D 109.00 . . . no
N5A C26A H26C 109.00 . . . no
N5 C27 H27A 109.00 . . . no
N5 C27 H27B 109.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
N5A C27A H27C 109.00 . . . no
N5A C27A H27D 109.00 . . . no
C28A C27A H27D 109.00 . . . no
H27C C27A H27D 108.00 . . . no
C28A C27A H27C 109.00 . . . no
C27 C28 H28A 110.00 . . . no
H28A C28 H28B 108.00 . . . no
N6 C28 H28B 110.00 . . . no
C27 C28 H28B 110.00 . . . no
N6 C28 H28A 110.00 . . . no
C27A C28A H28D 110.00 . . . no
N6A C28A H28C 109.00 . . . no
N6A C28A H28D 110.00 . . . no
C27A C28A H28C 110.00 . . . no
H28C C28A H28D 108.00 . . . no
N6 C29 H29A 109.00 . . . no
N6 C29 H29B 109.00 . . . no
C30 C29 H29B 109.00 . . . no
H29A C29 H29B 108.00 . . . no
C30 C29 H29A 109.00 . . . no
C30A C29A H29C 109.00 . . . no
H29C C29A H29D 108.00 . . . no
N6A C29A H29D 109.00 . . . no
C30A C29A H29D 109.00 . . . no
N6A C29A H29C 109.00 . . . no
C31 C30 H30B 108.00 . . . no
C29 C30 H30A 108.00 . . . no
C29 C30 H30B 108.00 . . . no
C31 C30 H30A 108.00 . . . no
H30A C30 H30B 107.00 . . . no
C29A C30A H30C 108.00 . . . no
C29A C30A H30D 108.00 . . . no
C31A C30A H30D 108.00 . . . no
H30C C30A H30D 107.00 . . . no
C31A C30A H30C 108.00 . . . no
C30 C31 H31A 108.00 . . . no
H31A C31 H31B 108.00 . . . no
N7 C31 H31B 109.00 . . . no
C30 C31 H31B 109.00 . . . no
N7 C31 H31A 109.00 . . . no
C30A C31A H31D 109.00 . . . no
N7A C31A H31C 109.00 . . . no
N7A C31A H31D 109.00 . . . no
C30A C31A H31C 109.00 . . . no
H31C C31A H31D 108.00 . . . no
N7 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
N7 C32 H32A 109.00 . . . no
H32A C32 H32B 108.00 . . . no
C33 C32 H32B 109.00 . . . no
N7A C32A H32D 109.00 . . . no
C33A C32A H32C 109.00 . . . no
H32C C32A H32D 108.00 . . . no
C33A C32A H32D 109.00 . . . no
N7A C32A H32C 109.00 . . . no
H33A C33 H33B 108.00 . . . no
N4 C33 H33A 109.00 . . . no
N4 C33 H33B 110.00 . . . no
C32 C33 H33A 110.00 . . . no
C32 C33 H33B 110.00 . . . no
N4A C33A H33C 110.00 . . . no
N4A C33A H33D 110.00 . . . no
C32A C33A H33C 110.00 . . . no
C32A C33A H33D 110.00 . . . no
H33C C33A H33D 108.00 . . . no

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
O7 Zn1 O1 S1 109.2(6) . . . . no
N1 Zn1 O1 S1 -158.4(6) . . . . no
N2 Zn1 O1 S1 -83.0(6) . . . . no
N3 Zn1 O1 S1 -8.0(6) . . . . no
O7 Zn1 O4 S2 -109.6(8) . . . . no
N1 Zn1 O4 S2 158.0(7) . . . . no
N2 Zn1 O4 S2 82.6(7) . . . . no
N3 Zn1 O4 S2 7.2(7) . . . . no
O1 Zn1 O7 S3 -143.1(10) . . . . no
O4 Zn1 O7 S3 28.9(10) . . . . no
N1 Zn1 O7 S3 122.8(10) . . . . no
N3 Zn1 O7 S3 -58.9(11) . . . . no
O1 Zn1 N1 C6 99.9(4) . . . . no
O1 Zn1 N1 C8A -78.9(11) . . . . no
O4 Zn1 N1 C6 -89.4(4) . . . . no
O4 Zn1 N1 C8A 91.8(11) . . . . no
O7 Zn1 N1 C6 -174.8(4) . . . . no
O7 Zn1 N1 C8A 6.4(12) . . . . no
N2 Zn1 N1 C6 4.1(4) . . . . no
N2 Zn1 N1 C8A -174.6(11) . . . . no
N3 Zn1 N1 C6 8.3(6) . . . . no
N3 Zn1 N1 C8A -170.4(11) . . . . no
O1 Zn1 N2 C1 -97.0(4) . . . . no
O1 Zn1 N2 C5 87.2(4) . . . . no
O4 Zn1 N2 C1 88.8(4) . . . . no
O4 Zn1 N2 C5 -87.0(4) . . . . no
N1 Zn1 N2 C1 -4.3(4) . . . . no
N1 Zn1 N2 C5 179.9(4) . . . . no
N3 Zn1 N2 C1 177.9(4) . . . . no
N3 Zn1 N2 C5 2.0(4) . . . . no
O1 Zn1 N3 C20 -96.7(5) . . . . no
O1 Zn1 N3 C22 85.5(7) . . . . no
O4 Zn1 N3 C20 95.6(5) . . . . no
O4 Zn1 N3 C22 -82.2(7) . . . . no
O7 Zn1 N3 C20 -179.8(5) . . . . no
O7 Zn1 N3 C22 2.5(8) . . . . no
N1 Zn1 N3 C20 -3.3(7) . . . . no
N1 Zn1 N3 C22 179.0(6) . . . . no
N2 Zn1 N3 C20 0.9(4) . . . . no
N2 Zn1 N3 C22 -176.8(7) . . . . no
N4 Zn2 O8 S3 83.3(7) . . . . no
N5 Zn2 O8 S3 -9.8(7) . . . . no
N6 Zn2 O8 S3 -93.7(7) . . . . no
N7 Zn2 O8 S3 171.3(7) . . . . no
N4 Zn2 O10 S4 83.2(5) . . . . no
N5 Zn2 O10 S4 175.4(5) . . . . no
N6 Zn2 O10 S4 -99.9(5) . . . . no
N7 Zn2 O10 S4 -5.3(5) . . . . no
O8 Zn2 N4 C23 -23.7(6) . . . . no
O8 Zn2 N4 C24 -149.3(5) . . . . no
O8 Zn2 N4 C33 93.4(6) . . . . no
O10 Zn2 N4 C23 162.5(5) . . . . no
O10 Zn2 N4 C24 36.9(5) . . . . no
O10 Zn2 N4 C33 -80.4(5) . . . . no
N5 Zn2 N4 C23 75.3(6) . . . . no
N5 Zn2 N4 C24 -50.4(5) . . . . no
N5 Zn2 N4 C33 -167.7(6) . . . . no
N7 Zn2 N4 C23 -107.3(6) . . . . no
N7 Zn2 N4 C24 127.1(5) . . . . no
N7 Zn2 N4 C33 9.8(6) . . . . no
O8 Zn2 N5 C26 138.7(6) . . . . no
O8 Zn2 N5 C27 -90.7(6) . . . . no
O10 Zn2 N5 C26 -50.8(6) . . . . no
O10 Zn2 N5 C27 79.8(5) . . . . no
N4 Zn2 N5 C26 44.5(6) . . . . no
N4 Zn2 N5 C27 175.1(6) . . . . no
N6 Zn2 N5 C26 -134.8(6) . . . . no
N6 Zn2 N5 C27 -4.2(6) . . . . no
O8 Zn2 N6 C28 78.3(6) . . . . no
O8 Zn2 N6 C29 -52.2(7) . . . . no
O10 Zn2 N6 C28 -108.4(6) . . . . no
O10 Zn2 N6 C29 121.1(7) . . . . no
N5 Zn2 N6 C28 -20.8(6) . . . . no
N5 Zn2 N6 C29 -151.3(7) . . . . no
N7 Zn2 N6 C28 161.8(6) . . . . no
N7 Zn2 N6 C29 31.3(7) . . . . no
O8 Zn2 N7 C31 55.1(6) . . . . no
O8 Zn2 N7 C32 -77.5(6) . . . . no
O10 Zn2 N7 C31 -115.6(6) . . . . no
O10 Zn2 N7 C32 111.8(6) . . . . no
N4 Zn2 N7 C31 149.1(6) . . . . no
N4 Zn2 N7 C32 16.5(6) . . . . no
N6 Zn2 N7 C31 -31.8(7) . . . . no
N6 Zn2 N7 C32 -164.4(6) . . . . no
O2 S1 O1 Zn1 -23.8(7) . . . . no
O3 S1 O1 Zn1 -160.9(6) . . . . no
C34 S1 O1 Zn1 88.5(6) . . . . no
O1 S1 C34 F1 173.9(6) . . . . no
O1 S1 C34 F2 52.1(7) . . . . no
O1 S1 C34 F3 -64.3(7) . . . . no
O2 S1 C34 F1 -66.1(7) . . . . no
O2 S1 C34 F2 172.1(7) . . . . no
O2 S1 C34 F3 55.8(7) . . . . no
O3 S1 C34 F1 54.8(8) . . . . no
O3 S1 C34 F2 -67.1(8) . . . . no
O3 S1 C34 F3 176.6(6) . . . . no
O5 S2 O4 Zn1 -26.6(9) . . . . no
O6 S2 O4 Zn1 107.7(7) . . . . no
C35 S2 O4 Zn1 -142.9(8) . . . . no
O4 S2 C35 F4 -58.3(10) . . . . no
O4 S2 C35 F5 177.5(9) . . . . no
O4 S2 C35 F6 55.6(9) . . . . no
O5 S2 C35 F4 179.2(8) . . . . no
O5 S2 C35 F5 55.0(11) . . . . no
O5 S2 C35 F6 -66.9(9) . . . . no
O6 S2 C35 F4 57.9(9) . . . . no
O6 S2 C35 F5 -66.3(10) . . . . no
O6 S2 C35 F6 171.9(8) . . . . no
O8 S3 O7 Zn1 90.1(10) . . . . no
O9 S3 O7 Zn1 -43.4(12) . . . . no
C36 S3 O7 Zn1 -158.2(10) . . . . no
O7 S3 O8 Zn2 -103.1(7) . . . . no
O9 S3 O8 Zn2 32.4(8) . . . . no
C36 S3 O8 Zn2 145.5(8) . . . . no
O7 S3 C36 F7 -61.4(8) . . . . no
O7 S3 C36 F8 -179.8(8) . . . . no
O7 S3 C36 F9 61.0(11) . . . . no
O8 S3 C36 F7 56.9(9) . . . . no
O8 S3 C36 F8 -61.6(9) . . . . no
O8 S3 C36 F9 179.2(10) . . . . no
O9 S3 C36 F7 175.5(7) . . . . no
O9 S3 C36 F8 57.1(9) . . . . no
O9 S3 C36 F9 -62.1(11) . . . . no
O11 S4 O10 Zn2 -124.9(5) . . . . no
O12 S4 O10 Zn2 11.9(5) . . . . no
C37 S4 O10 Zn2 121.4(4) . . . . no
O10 S4 C37 F10 -55.9(6) . . . . no
O10 S4 C37 F11 -175.9(5) . . . . no
O10 S4 C37 F12 64.6(6) . . . . no
O11 S4 C37 F10 -177.5(5) . . . . no
O11 S4 C37 F11 62.5(6) . . . . no
O11 S4 C37 F12 -57.0(6) . . . . no
O12 S4 C37 F10 61.1(6) . . . . no
O12 S4 C37 F11 -58.9(6) . . . . no
O12 S4 C37 F12 -178.4(6) . . . . no
Zn1 N1 C6 C1 -3.5(6) . . . . no
Zn1 N1 C6 C7 176.6(5) . . . . no
C8A N1 C6 C1 175.3(11) . . . . no
C8A N1 C6 C7 -4.5(13) . . . . no
Zn1 N1 C8A C9A -99(3) . . . . no
Zn1 N1 C8A C13A 85(3) . . . . no
C6 N1 C8A C9A 83(3) . . . . no
C6 N1 C8A C13A -94(3) . . . . no
Zn1 N2 C1 C2 -175.0(4) . . . . no
Zn1 N2 C1 C6 3.9(6) . . . . no
C5 N2 C1 C2 0.8(8) . . . . no
C5 N2 C1 C6 179.6(5) . . . . no
Zn1 N2 C5 C4 175.1(4) . . . . no
Zn1 N2 C5 C20 -4.3(7) . . . . no
C1 N2 C5 C4 -0.7(8) . . . . no
C1 N2 C5 C20 179.9(5) . . . . no
Zn1 N3 C20 C5 -3.4(7) . . . . no
Zn1 N3 C20 C21 176.3(5) . . . . no
C22 N3 C20 C5 174.7(7) . . . . no
C22 N3 C20 C21 -5.7(10) . . . . no
Zn1 N3 C22 C23 2.2(11) . . . . no
C20 N3 C22 C23 -175.5(7) . . . . no
Zn2 N4 C23 C22 -163.6(7) . . . . no
C24 N4 C23 C22 -40.6(11) . . . . no
C33 N4 C23 C22 83.6(10) . . . . no
Zn2 N4 C24 C25 67.4(7) . . . . no
C23 N4 C24 C25 -56.5(9) . . . . no
C33 N4 C24 C25 179.8(7) . . . . no
Zn2 N4 C33 C32 -35.3(8) . . . . no
C23 N4 C33 C32 82.6(9) . . . . no
C24 N4 C33 C32 -151.4(8) . . . . no
Zn2 N5 C26 C25 -52.0(9) . . . . no
C27 N5 C26 C25 -179.3(7) . . . . no
Zn2 N5 C27 C28 29.4(8) . . . . no
C26 N5 C27 C28 159.8(8) . . . . no
Zn2 N6 C28 C27 41.7(9) . . . . no
C29 N6 C28 C27 173.5(8) . . . . no
Zn2 N6 C29 C30 -48.8(9) . . . . no
C28 N6 C29 C30 -174.4(8) . . . . no
Zn2 N7 C31 C30 51.6(10) . . . . no
C32 N7 C31 C30 177.7(8) . . . . no
Zn2 N7 C32 C33 -41.9(9) . . . . no
C31 N7 C32 C33 -173.9(9) . . . . no
N2 C1 C2 C3 -0.2(9) . . . . no
C6 C1 C2 C3 -178.9(6) . . . . no
N2 C1 C6 N1 0.2(7) . . . . no
N2 C1 C6 C7 -180.0(5) . . . . no
C2 C1 C6 N1 179.0(6) . . . . no
C2 C1 C6 C7 -1.2(9) . . . . no
C1 C2 C3 C4 -0.4(10) . . . . no
C2 C3 C4 C5 0.5(10) . . . . no
C3 C4 C5 N2 0.1(9) . . . . no
C3 C4 C5 C20 179.4(6) . . . . no
N2 C5 C20 N3 5.1(8) . . . . no
N2 C5 C20 C21 -174.6(6) . . . . no
C4 C5 C20 N3 -174.3(6) . . . . no
C4 C5 C20 C21 6.1(9) . . . . no
N1 C8A C9A C10A 179(2) . . . . no
N1 C8A C9A C14A 1(4) . . . . no
C13A C8A C9A C10A -5(5) . . . . no
C13A C8A C9A C14A 177(3) . . . . no
N1 C8A C13A C12A -180(2) . . . . no
N1 C8A C13A C17A 1(4) . . . . no
C9A C8A C13A C12A 4(5) . . . . no
C9A C8A C13A C17A -175(3) . . . . no
C8A C9A C10A C11A 3(3) . . . . no
C14A C9A C10A C11A -179.2(18) . . . . no
C8A C9A C14A C15A -120(3) . . . . no
C8A C9A C14A C16A 115(3) . . . . no
C10A C9A C14A C15A 62(3) . . . . no
C10A C9A C14A C16A -63(3) . . . . no
C9A C10A C11A C12A 0(3) . . . . no
C10A C11A C12A C13A -1(3) . . . . no
C11A C12A C13A C8A -1(3) . . . . no
C11A C12A C13A C17A 178.3(17) . . . . no
C8A C13A C17A C18A 89(3) . . . . no
C8A C13A C17A C19A -148(3) . . . . no
C12A C13A C17A C18A -90(2) . . . . no
C12A C13A C17A C19A 33(2) . . . . no
N3 C22 C23 N4 179.3(7) . . . . no
N4 C24 C25 C26 -73.4(10) . . . . no
C24 C25 C26 N5 63.2(11) . . . . no
N5 C27 C28 N6 -49.3(10) . . . . no
N6 C29 C30 C31 67.8(12) . . . . no
C29 C30 C31 N7 -70.7(13) . . . . no
N7 C32 C33 N4 54.4(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N5 H5N O6 1.0000 2.2500 3.174(10) 153.00 . yes
N6 H6N O10 1.0000 2.5600 3.011(10) 107.00 . yes
N7 H7N O12 1.0000 2.0100 2.987(9) 164.00 . yes
C2 H2 O12 0.9500 2.3600 3.193(8) 147.00 1_554 yes
C4 H4 O5 0.9500 2.4800 3.146(10) 127.00 2_665 yes
C4 H4 O6A 0.9500 2.2000 3.09(2) 157.00 2_665 yes
C14A H14A N1 1.0000 2.4300 2.91(2) 109.00 . yes
C16A H16F F4 0.9800 2.5100 3.18(3) 125.00 . yes
C17A H17A O1 1.0000 2.2200 3.183(17) 161.00 . yes
C17A H17A N1 1.0000 2.4900 2.871(16) 102.00 . yes
C18A H18F F5 0.9800 2.5300 3.499(19) 170.00 1_455 yes
C21 H21A O6A 0.9800 2.1200 3.060(15) 159.00 2_665 yes
C21 H21B O11 0.9800 2.4700 3.430(10) 166.00 2_666 yes
C24 H24A O10 0.9900 2.4700 3.176(10) 128.00 . yes
C31 H31A O8 0.9900 2.5500 3.109(12) 116.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, pentane'
####################################################################### 
# 
# 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_Compound_4-ZnFe
_database_code_depnum_ccdc_archive 'CCDC 2030817'
loop_
_audit_author_name
_audit_author_address
'L. Niederegger'
;TUM
Germany
;
_audit_update_record             
;
2020-09-08 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        '[FeZn(PDIeCy)(OTf)4]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H53 F12 Fe N7 O11 S4 Zn, O'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C37 H53 F12 Fe N7 O12 S4 Zn'
_chemical_formula_iupac          ?
_chemical_formula_weight         1265.20
_chemical_compound_source        'see text'

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'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 ' 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'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.6710(9)
_cell_length_b                   15.7641(12)
_cell_length_c                   15.7646(12)
_cell_angle_alpha                71.790(2)
_cell_angle_beta                 80.340(3)
_cell_angle_gamma                77.624(3)
_cell_volume                     2904.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.2592
_cell_measurement_theta_max      25.3746
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            red

_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.048
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.901
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6796
_exptl_absorpt_correction_T_max  0.7452


#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator            C. Jandl
scanspeed                           20 s per frame
dx                                  33.96 mm
2197 frames measured in 12 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'

_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            87726
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10626
# number of observed reflections (> n sig(I))
_reflns_number_gt                9105
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL-2018/3 (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0864P)²+19.6969P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         10626
_refine_ls_number_parameters     893
_refine_ls_number_restraints     766
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.2034
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.116

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn Uani 0.35891(5) 0.56026(4) 0.74354(4) 1.000 0.0319(2) d . . .
Fe1 Fe Uani 0.24719(7) 0.21771(5) 0.81634(5) 1.000 0.0306(3) d . . .
S1 S Uani 0.5164(3) 0.2095(3) 0.7354(3) 0.569(7) 0.0318(10) d DUP A 1
S1A S Uani 0.5023(6) 0.1544(5) 0.7823(5) 0.142(4) 0.030(2) d DUP A 2
S1B S Uani 0.5095(6) 0.2154(4) 0.7485(5) 0.288(7) 0.0282(17) d DUP A 3
S2 S Uani 0.03399(18) 0.29477(13) 0.95854(13) 1.000 0.0605(7) d . . .
S3 S Uani 0.1967(4) 0.4240(2) 0.6891(3) 0.418(3) 0.0407(10) d DUP A 4
S3A S Uani 0.2441(2) 0.42212(14) 0.64918(16) 0.582(3) 0.0220(6) d DUP A 5
S4 S Uani 0.43537(14) 0.72776(9) 0.81779(10) 1.000 0.0387(5) d . . .
F1 F Uani 0.5776(9) 0.1277(7) 0.6104(5) 0.569(7) 0.061(3) d DUP A 1
F1A F Uani 0.5991(16) 0.2627(9) 0.6451(11) 0.142(4) 0.060(5) d DUP A 2
F1B F Uani 0.5446(11) 0.0476(6) 0.7444(10) 0.288(7) 0.063(4) d DUP A 3
F2 F Uani 0.7073(5) 0.1598(5) 0.6578(6) 0.569(7) 0.059(2) d DUP A 1
F2A F Uani 0.5634(18) 0.1485(15) 0.6181(8) 0.142(4) 0.052(6) d DUP A 2
F2B F Uani 0.6879(8) 0.1041(10) 0.7248(11) 0.288(7) 0.070(4) d DUP A 3
F3 F Uani 0.6266(7) 0.0501(4) 0.7381(5) 0.569(7) 0.061(2) d DUP A 1
F3A F Uani 0.6940(9) 0.1332(14) 0.6952(12) 0.142(4) 0.047(6) d DUP A 2
F3B F Uani 0.5844(16) 0.1419(10) 0.6197(6) 0.288(7) 0.065(5) d DUP A 3
F4 F Uani 0.1083(5) 0.1418(4) 1.0737(3) 1.000 0.088(2) d . . .
F5 F Uani -0.0498(5) 0.2069(4) 1.1167(4) 1.000 0.0868(19) d . . .
F6 F Uani -0.0304(5) 0.1386(4) 1.0163(4) 1.000 0.093(2) d . . .
F7 F Uani 0.0999(9) 0.5437(6) 0.5628(8) 0.418(3) 0.053(2) d UP A 4
F7A F Uani 0.1677(8) 0.5412(5) 0.5095(6) 0.582(3) 0.065(2) d UP A 5
F8 F Uani 0.0662(8) 0.4126(5) 0.5852(6) 0.418(3) 0.044(2) d UP A 4
F8A F Uani 0.1388(8) 0.4068(5) 0.5295(6) 0.582(3) 0.070(2) d UP A 5
F9 F Uani 0.2340(8) 0.4316(6) 0.5240(6) 0.418(3) 0.0560(16) d UP A 4
F9A F Uani 0.0504(8) 0.4878(7) 0.6122(7) 0.582(3) 0.087(2) d UP A 5
F10 F Uani 0.4362(4) 0.8378(3) 0.6566(3) 1.000 0.0591(14) d . . .
F11 F Uani 0.5910(4) 0.8033(3) 0.7080(3) 1.000 0.0714(17) d . . .
F12 F Uani 0.4648(4) 0.8952(3) 0.7558(3) 1.000 0.0630(16) d . . .
O1 O Uani 0.4139(5) 0.1777(6) 0.7476(5) 0.569(7) 0.0296(19) d DUP A 1
O1A O Uani 0.3976(7) 0.2014(16) 0.7517(12) 0.142(4) 0.031(3) d DUP A 2
O1B O Uani 0.3975(6) 0.2177(10) 0.7364(10) 0.288(7) 0.029(3) d DUP A 3
O2 O Uani 0.5154(8) 0.2987(5) 0.6720(6) 0.569(7) 0.044(3) d DUP A 1
O2A O Uani 0.5087(15) 0.0570(6) 0.8147(11) 0.142(4) 0.045(6) d DUP A 2
O2B O Uani 0.5514(11) 0.2956(6) 0.6924(10) 0.288(7) 0.040(4) d DUP A 3
O3 O Uani 0.5622(7) 0.1986(6) 0.8156(5) 0.569(7) 0.036(2) d DUP A 1
O3A O Uani 0.5436(14) 0.1910(15) 0.8393(9) 0.142(4) 0.038(6) d DUP A 2
O3B O Uani 0.5338(13) 0.1889(9) 0.8391(7) 0.288(7) 0.038(5) d DUP A 3
O4 O Uani 0.0970(4) 0.2620(3) 0.8850(3) 1.000 0.0505(17) d . . .
O5 O Uani 0.0933(6) 0.3368(5) 0.9993(4) 1.000 0.090(3) d . . .
O6 O Uani -0.0745(6) 0.3383(5) 0.9420(4) 1.000 0.090(3) d . . .
O7 O Uani 0.2384(10) 0.3276(4) 0.7171(8) 0.418(3) 0.0305(17) d DUP A 4
O7A O Uani 0.2077(6) 0.3402(4) 0.7078(6) 0.582(3) 0.0306(14) d DUP A 5
O8 O Uani 0.2413(8) 0.4872(5) 0.7007(7) 0.418(3) 0.0321(16) d DUP A 4
O8A O Uani 0.2692(7) 0.4852(4) 0.6770(5) 0.582(3) 0.0396(16) d DUP A 5
O10 O Uani 0.4566(4) 0.6553(3) 0.7761(3) 1.000 0.0441(15) d . . .
O11 O Uani 0.4960(6) 0.7140(4) 0.8900(4) 1.000 0.079(2) d . . .
O12 O Uani 0.3216(4) 0.7630(3) 0.8313(4) 1.000 0.061(2) d . . .
N1 N Uani 0.1802(3) 0.1382(3) 0.7483(3) 1.000 0.0275(12) d . . .
N2 N Uani 0.2716(4) 0.0829(3) 0.8975(3) 1.000 0.0292(12) d . . .
N3 N Uani 0.3236(5) 0.2177(3) 0.9348(3) 1.000 0.0423(18) d . . .
N4 N Uani 0.3647(5) 0.4615(4) 0.8713(3) 1.000 0.0470(19) d . . .
N5 N Uani 0.5081(5) 0.4955(4) 0.6977(4) 1.000 0.0476(17) d . . .
N6 N Uani 0.3626(6) 0.6548(4) 0.6156(4) 1.000 0.0643(18) d U . .
N7 N Uani 0.2145(6) 0.6277(5) 0.7908(5) 1.000 0.0719(19) d U . .
C1 C Uani 0.2482(4) 0.0179(3) 0.8697(4) 1.000 0.0271(16) d . . .
C2 C Uani 0.2711(4) -0.0732(4) 0.9188(4) 1.000 0.0311(17) d . . .
C3 C Uani 0.3184(5) -0.0946(4) 0.9972(4) 1.000 0.0349(17) d . . .
C4 C Uani 0.3423(5) -0.0274(4) 1.0261(4) 1.000 0.0354(17) d . . .
C5 C Uani 0.3184(5) 0.0617(4) 0.9734(4) 1.000 0.0313(17) d . . .
C6 C Uani 0.1970(4) 0.0515(4) 0.7851(4) 1.000 0.0293(17) d . . .
C7 C Uani 0.1693(5) -0.0182(4) 0.7492(4) 1.000 0.0375(17) d . . .
C8 C Uani 0.1272(4) 0.1744(4) 0.6675(4) 1.000 0.0346(19) d . . .
C9 C Uani 0.1867(5) 0.1773(4) 0.5849(4) 1.000 0.0369(17) d . . .
O9A O Uani 0.0922(9) 0.4518(7) 0.7456(7) 0.582(3) 0.078(2) d UP A 5
C10 C Uani 0.1303(6) 0.2155(4) 0.5080(5) 1.000 0.052(2) d . . .
C11 C Uani 0.0201(7) 0.2470(5) 0.5160(7) 1.000 0.063(3) d . . .
C12 C Uani -0.0366(6) 0.2438(4) 0.5976(7) 1.000 0.062(3) d . . .
C13 C Uani 0.0138(5) 0.2078(4) 0.6769(5) 1.000 0.046(2) d . . .
C14 C Uani 0.3085(5) 0.1434(4) 0.5724(4) 1.000 0.0399(17) d . . .
C15 C Uani 0.3345(7) 0.0652(5) 0.5301(5) 1.000 0.056(2) d . . .
C16 C Uani 0.3681(6) 0.2213(5) 0.5156(5) 1.000 0.049(2) d . . .
C17 C Uani -0.0491(5) 0.2025(5) 0.7662(7) 1.000 0.066(3) d U . .
C18 C Uani -0.0920(7) 0.1113(6) 0.8098(8) 1.000 0.080(3) d U . .
C19 C Uani -0.1429(7) 0.2799(7) 0.7685(9) 1.000 0.092(3) d U . .
C20 C Uani 0.3407(5) 0.1416(4) 0.9949(4) 1.000 0.0407(19) d . . .
C21 C Uani 0.3823(7) 0.1255(5) 1.0837(4) 1.000 0.050(2) d . . .
C22 C Uani 0.3494(7) 0.2978(5) 0.9521(4) 1.000 0.057(3) d . . .
C23 C Uani 0.3339(5) 0.3762(4) 0.8690(4) 1.000 0.0373(19) d . . .
C24 C Uani 0.4692(8) 0.4500(5) 0.9031(7) 1.000 0.078(3) d U . .
C25 C Uani 0.5547(9) 0.4111(5) 0.8501(7) 1.000 0.077(3) d U . .
C26 C Uani 0.5918(8) 0.4667(5) 0.7578(7) 1.000 0.078(3) d U . .
C27 C Uani 0.5396(8) 0.5499(7) 0.6059(6) 1.000 0.078(3) d . . .
C28 C Uani 0.4445(9) 0.6038(5) 0.5559(6) 1.000 0.072(2) d U . .
C29 C Uani 0.2615(8) 0.6989(6) 0.5811(7) 1.000 0.079(2) d U . .
C30 C Uani 0.1904(9) 0.7403(7) 0.6401(7) 1.000 0.087(2) d U . .
C31 C Uani 0.1425(8) 0.6812(6) 0.7224(7) 1.000 0.079(2) d U . .
C32 C Uani 0.1772(9) 0.5636(6) 0.8745(7) 1.000 0.083(2) d U . .
C33 C Uani 0.2712(9) 0.5082(6) 0.9303(6) 1.000 0.081(3) d U . .
C34 C Uani 0.6101(7) 0.1325(5) 0.6836(6) 0.569(7) 0.036(2) d DUP A 1
C34A C Uani 0.5948(10) 0.1759(8) 0.6814(7) 0.142(4) 0.042(3) d DUP A 2
C34B C Uani 0.5836(9) 0.1233(6) 0.7068(7) 0.288(7) 0.046(3) d DUP A 3
C35 C Uani 0.0125(7) 0.1916(6) 1.0444(6) 1.000 0.065(3) d . . .
C36 C Uani 0.1381(14) 0.4498(8) 0.5913(10) 0.418(3) 0.0437(14) d DUP A 4
C36A C Uani 0.1502(11) 0.4678(7) 0.5663(8) 0.582(3) 0.0474(12) d DUP A 5
C37 C Uani 0.4863(6) 0.8203(4) 0.7302(4) 1.000 0.0431(19) d . . .
O9 O Uani 0.3391(9) 0.4066(6) 0.5951(7) 0.418(3) 0.0408(17) d UP A 4
H2 H Uiso 0.25453 -0.11922 0.89870 1.000 0.0380 c RU . .
H2B H Uiso 0.22674 0.65374 0.56927 1.000 0.0960 c RU . .
H3 H Uiso 0.33476 -0.15618 1.03171 1.000 0.0420 c RU . .
H4 H Uiso 0.37406 -0.04173 1.08041 1.000 0.0420 c RU . .
H5N H Uiso 0.49321 0.43830 0.69083 1.000 0.0570 c RU . .
H6N H Uiso 0.39823 0.70395 0.61993 1.000 0.0770 c RU . .
H7A H Uiso 0.12908 0.01252 0.69689 1.000 0.0560 c RU . .
H7B H Uiso 0.12447 -0.05660 0.79591 1.000 0.0560 c RU . .
H7C H Uiso 0.23644 -0.05576 0.73147 1.000 0.0560 c RU . .
H7N H Uiso 0.23724 0.67433 0.81140 1.000 0.0870 c RU . .
H10 H Uiso 0.16884 0.21941 0.45015 1.000 0.0630 c RU . .
H11 H Uiso -0.01680 0.27145 0.46357 1.000 0.0760 c RU . .
H12 H Uiso -0.11243 0.26644 0.60110 1.000 0.0740 c RU . .
H14 H Uiso 0.33530 0.12044 0.63304 1.000 0.0480 c RU . .
H15A H Uiso 0.31487 0.08746 0.46842 1.000 0.0830 c RU . .
H15B H Uiso 0.29284 0.01758 0.56530 1.000 0.0830 c RU . .
H15C H Uiso 0.41235 0.04039 0.52943 1.000 0.0830 c RU . .
H16A H Uiso 0.33938 0.24774 0.45722 1.000 0.0740 c RU . .
H16B H Uiso 0.44596 0.19786 0.50651 1.000 0.0740 c RU . .
H16C H Uiso 0.35684 0.26789 0.54682 1.000 0.0740 c RU . .
H17 H Uiso 0.00264 0.20491 0.80655 1.000 0.0800 c RU . .
H18A H Uiso -0.14103 0.10464 0.77123 1.000 0.1200 c RU . .
H18B H Uiso -0.13149 0.11106 0.86891 1.000 0.1200 c RU . .
H18C H Uiso -0.03061 0.06076 0.81667 1.000 0.1200 c RU . .
H19A H Uiso -0.11813 0.33772 0.73738 1.000 0.1380 c RU . .
H19B H Uiso -0.16953 0.27796 0.83099 1.000 0.1380 c RU . .
H19C H Uiso -0.20164 0.27418 0.73845 1.000 0.1380 c RU . .
H21A H Uiso 0.44036 0.07229 1.09359 1.000 0.0750 c RU . .
H21B H Uiso 0.32280 0.11491 1.13209 1.000 0.0750 c RU . .
H21C H Uiso 0.41089 0.17873 1.08310 1.000 0.0750 c RU . .
H22A H Uiso 0.42540 0.28545 0.96634 1.000 0.0680 c RU . .
H22B H Uiso 0.30060 0.31188 1.00380 1.000 0.0680 c RU . .
H23A H Uiso 0.37743 0.35775 0.81735 1.000 0.0450 c RU . .
H23B H Uiso 0.25657 0.38904 0.85829 1.000 0.0450 c RU . .
H24A H Uiso 0.48263 0.50984 0.90245 1.000 0.0940 c RU . .
H24B H Uiso 0.46750 0.41083 0.96597 1.000 0.0940 c RU . .
H25A H Uiso 0.53331 0.35685 0.84356 1.000 0.0920 c RU . .
H25B H Uiso 0.61856 0.38947 0.88462 1.000 0.0920 c RU . .
H26A H Uiso 0.61520 0.52086 0.76254 1.000 0.0940 c RU . .
H26B H Uiso 0.65547 0.43046 0.73194 1.000 0.0940 c RU . .
H27A H Uiso 0.58388 0.50889 0.57189 1.000 0.0930 c RU . .
H27B H Uiso 0.58573 0.59197 0.60906 1.000 0.0930 c RU . .
H28A H Uiso 0.40821 0.56271 0.53888 1.000 0.0860 c RU . .
H28B H Uiso 0.47016 0.64792 0.50014 1.000 0.0860 c RU . .
H29A H Uiso 0.27521 0.74526 0.52334 1.000 0.0960 c RU . .
H30A H Uiso 0.13031 0.78094 0.60687 1.000 0.1030 c RU . .
H30B H Uiso 0.22993 0.77895 0.65762 1.000 0.1030 c RU . .
H31A H Uiso 0.08329 0.71936 0.75033 1.000 0.0950 c RU . .
H31B H Uiso 0.10878 0.63875 0.70513 1.000 0.0950 c RU . .
H32A H Uiso 0.13994 0.52151 0.86010 1.000 0.0990 c RU . .
H32B H Uiso 0.12376 0.59752 0.91096 1.000 0.0990 c RU . .
H33A H Uiso 0.24337 0.46125 0.98231 1.000 0.0970 c RU . .
H33B H Uiso 0.30078 0.54879 0.95366 1.000 0.0970 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8A 2.355(8) . . yes
Zn1 O10 2.351(5) . . yes
Zn1 N4 2.128(5) . . yes
Zn1 N5 2.077(6) . . yes
Zn1 N6 2.100(6) . . yes
Zn1 N7 2.058(8) . . yes
Zn1 O8 2.359(10) . . yes
Fe1 O1 2.263(7) . . yes
Fe1 O4 2.120(5) . . yes
Fe1 O7A 2.171(8) . . yes
Fe1 N1 2.246(5) . . yes
Fe1 N2 2.098(5) . . yes
Fe1 N3 2.243(5) . . yes
Fe1 O1A 2.010(14) . . yes
Fe1 O1B 2.100(11) . . yes
Fe1 O7 1.935(10) . . yes
S1 O1 1.453(8) . . yes
S1 O2 1.447(10) . . yes
S1 O3 1.426(9) . . yes
S1 C34 1.796(10) . . yes
S1A C34A 1.796(14) . . yes
S1A O1A 1.453(17) . . yes
S1A O2A 1.448(14) . . yes
S1A O3A 1.42(2) . . yes
S1B O2B 1.447(15) . . yes
S1B O3B 1.424(14) . . yes
S1B C34B 1.796(12) . . yes
S1B O1B 1.455(12) . . yes
S2 O4 1.461(5) . . yes
S2 O5 1.435(8) . . yes
S2 O6 1.426(8) . . yes
S2 C35 1.801(9) . . yes
S3 O8 1.317(10) . . yes
S3 C36 1.720(16) . . yes
S3 O7 1.449(9) . . yes
S3A C36A 1.791(13) . . yes
S3A O7A 1.449(8) . . yes
S3A O8A 1.318(8) . . yes
S4 O11 1.415(7) . . yes
S4 O12 1.435(6) . . yes
S4 C37 1.816(7) . . yes
S4 O10 1.445(5) . . yes
F1 C34 1.317(13) . . yes
F1A C34A 1.32(2) . . yes
F1B C34B 1.316(16) . . yes
F2 C34 1.348(11) . . yes
F2A C34A 1.35(2) . . yes
F2B C34B 1.349(16) . . yes
F3 C34 1.310(11) . . yes
F3A C34A 1.31(2) . . yes
F3B C34B 1.310(14) . . yes
F4 C35 1.362(11) . . yes
F5 C35 1.330(11) . . yes
F6 C35 1.303(11) . . yes
F7 C36 1.406(17) . . yes
F7A C36A 1.259(15) . . yes
F8 C36 1.22(2) . . yes
F8A C36A 1.311(15) . . yes
F9 C36 1.514(19) . . yes
F9A C36A 1.374(17) . . yes
F10 C37 1.341(8) . . yes
F11 C37 1.306(9) . . yes
F12 C37 1.325(8) . . yes
N1 C6 1.293(8) . . yes
N1 C8 1.438(7) . . yes
N2 C1 1.336(7) . . yes
N2 C5 1.341(8) . . yes
N3 C20 1.277(8) . . yes
N3 C22 1.483(10) . . yes
N4 C23 1.491(9) . . yes
N4 C24 1.449(12) . . yes
N4 C33 1.580(12) . . yes
N5 C26 1.446(12) . . yes
N5 C27 1.472(11) . . yes
N6 C28 1.548(11) . . yes
N6 C29 1.427(13) . . yes
N7 C31 1.462(13) . . yes
N7 C32 1.466(13) . . yes
C1 C2 1.396(8) . . no
C1 C6 1.477(8) . . no
C2 C3 1.379(8) . . no
C3 C4 1.381(9) . . no
C4 C5 1.388(9) . . no
C5 C20 1.494(9) . . no
N5 H5N 1.0000 . . no
N6 H6N 1.0000 . . no
C6 C7 1.507(9) . . no
N7 H7N 1.0000 . . no
C8 C13 1.420(9) . . no
C8 C9 1.384(8) . . no
C9 C10 1.412(10) . . no
C9 C14 1.522(9) . . no
C10 C11 1.377(12) . . no
C11 C12 1.356(14) . . no
C12 C13 1.401(12) . . no
C13 C17 1.484(12) . . no
C14 C16 1.537(10) . . no
C14 C15 1.529(10) . . no
C17 C18 1.558(13) . . no
C17 C19 1.515(13) . . no
C20 C21 1.507(9) . . no
C22 C23 1.501(9) . . no
C24 C25 1.407(14) . . no
C25 C26 1.502(15) . . no
C27 C28 1.502(15) . . no
C29 C30 1.396(15) . . no
C30 C31 1.464(15) . . no
C32 C33 1.543(15) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C14 H14 1.0000 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17 1.0000 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9900 . . no
C22 H22B 0.9900 . . no
C23 H23A 0.9900 . . no
C23 H23B 0.9900 . . no
C24 H24A 0.9900 . . no
C24 H24B 0.9900 . . no
C25 H25A 0.9900 . . no
C25 H25B 0.9900 . . no
C26 H26A 0.9900 . . no
C26 H26B 0.9900 . . no
C27 H27A 0.9900 . . no
C27 H27B 0.9900 . . no
C28 H28A 0.9900 . . no
C28 H28B 0.9900 . . no
C29 H2B 0.9900 . . no
C29 H29A 0.9900 . . no
C30 H30A 0.9900 . . no
C30 H30B 0.9900 . . no
C31 H31A 0.9900 . . no
C31 H31B 0.9900 . . no
C32 H32A 0.9900 . . no
C32 H32B 0.9900 . . no
C33 H33A 0.9900 . . no
C33 H33B 0.9900 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8A Zn1 O10 166.9(2) . . . yes
O8A Zn1 N4 97.2(2) . . . yes
O8A Zn1 N5 90.1(3) . . . yes
O8A Zn1 N6 83.5(3) . . . yes
O8A Zn1 N7 92.4(3) . . . yes
O10 Zn1 N4 95.5(2) . . . yes
O10 Zn1 N5 86.6(2) . . . yes
O10 Zn1 N6 83.7(2) . . . yes
O10 Zn1 N7 90.9(3) . . . yes
O8 Zn1 O10 170.5(3) . . . yes
N4 Zn1 N5 90.5(2) . . . yes
N4 Zn1 N6 176.7(3) . . . yes
N4 Zn1 N7 89.5(3) . . . yes
O8 Zn1 N4 91.2(3) . . . yes
N5 Zn1 N6 86.3(3) . . . yes
N5 Zn1 N7 177.6(3) . . . yes
O8 Zn1 N5 100.0(3) . . . yes
N6 Zn1 N7 93.7(3) . . . yes
O8 Zn1 N6 90.0(3) . . . yes
O8 Zn1 N7 82.4(3) . . . yes
O1 Fe1 O4 175.2(3) . . . yes
O1 Fe1 N1 88.7(2) . . . yes
O1 Fe1 N2 84.3(3) . . . yes
O1 Fe1 N3 89.9(2) . . . yes
O4 Fe1 O7A 86.0(2) . . . yes
O4 Fe1 N1 96.10(18) . . . yes
O4 Fe1 N2 97.32(19) . . . yes
O4 Fe1 N3 86.3(2) . . . yes
O1A Fe1 O4 167.4(7) . . . yes
O1B Fe1 O4 161.9(5) . . . yes
O4 Fe1 O7 93.8(4) . . . yes
O7A Fe1 N1 90.2(2) . . . yes
O7A Fe1 N2 164.0(2) . . . yes
O7A Fe1 N3 122.1(2) . . . yes
N1 Fe1 N2 73.91(18) . . . yes
N1 Fe1 N3 147.66(17) . . . yes
O1A Fe1 N1 94.8(6) . . . yes
O1B Fe1 N1 95.4(4) . . . yes
O7 Fe1 N1 95.4(3) . . . yes
N2 Fe1 N3 73.80(18) . . . yes
O1A Fe1 N2 91.7(7) . . . yes
O1B Fe1 N2 99.3(4) . . . yes
O7 Fe1 N2 165.3(3) . . . yes
O1A Fe1 N3 87.8(5) . . . yes
O1B Fe1 N3 91.4(4) . . . yes
O7 Fe1 N3 116.7(4) . . . yes
O1 S1 O2 112.7(6) . . . yes
O1 S1 O3 115.9(5) . . . yes
O1 S1 C34 103.5(5) . . . yes
O2 S1 O3 113.7(6) . . . yes
O2 S1 C34 106.1(5) . . . yes
O3 S1 C34 103.4(5) . . . yes
O1A S1A O2A 112.7(13) . . . yes
O1A S1A O3A 115.9(14) . . . yes
O1A S1A C34A 103.4(9) . . . yes
O2A S1A O3A 113.7(12) . . . yes
O2A S1A C34A 106.1(9) . . . yes
O3A S1A C34A 103.4(9) . . . yes
O1B S1B O2B 112.7(10) . . . yes
O1B S1B O3B 115.9(10) . . . yes
O1B S1B C34B 103.4(8) . . . yes
O2B S1B O3B 113.8(10) . . . yes
O2B S1B C34B 106.2(7) . . . yes
O3B S1B C34B 103.4(8) . . . yes
O5 S2 C35 103.8(4) . . . yes
O6 S2 C35 102.0(4) . . . yes
O4 S2 C35 103.0(4) . . . yes
O4 S2 O5 114.3(4) . . . yes
O4 S2 O6 114.2(4) . . . yes
O5 S2 O6 117.0(5) . . . yes
O8 S3 C36 117.1(7) . . . yes
O7 S3 O8 125.1(7) . . . yes
O7 S3 C36 108.9(7) . . . yes
O7A S3A O8A 124.7(5) . . . yes
O7A S3A C36A 105.2(5) . . . yes
O8A S3A C36A 112.5(5) . . . yes
O10 S4 O11 115.8(3) . . . yes
O10 S4 O12 112.7(3) . . . yes
O10 S4 C37 103.2(3) . . . yes
O11 S4 O12 116.1(4) . . . yes
O11 S4 C37 104.1(4) . . . yes
O12 S4 C37 102.7(3) . . . yes
Fe1 O1 S1 133.2(6) . . . yes
Fe1 O1A S1A 132.6(12) . . . yes
Fe1 O1B S1B 136.7(10) . . . yes
Fe1 O4 S2 151.3(3) . . . yes
Fe1 O7 S3 145.7(8) . . . yes
Fe1 O7A S3A 145.5(5) . . . yes
Zn1 O8 S3 162.1(7) . . . yes
Zn1 O8A S3A 161.8(5) . . . yes
Zn1 O10 S4 138.3(3) . . . yes
Fe1 N1 C6 114.7(4) . . . yes
Fe1 N1 C8 126.2(4) . . . yes
C6 N1 C8 119.1(5) . . . yes
Fe1 N2 C1 119.7(4) . . . yes
Fe1 N2 C5 119.7(4) . . . yes
C1 N2 C5 120.4(5) . . . yes
Fe1 N3 C22 126.4(4) . . . yes
C20 N3 C22 117.6(5) . . . yes
Fe1 N3 C20 115.9(4) . . . yes
C23 N4 C33 108.2(6) . . . yes
C24 N4 C33 110.8(6) . . . yes
Zn1 N4 C24 109.7(5) . . . yes
Zn1 N4 C33 101.5(5) . . . yes
Zn1 N4 C23 111.1(4) . . . yes
C23 N4 C24 114.8(6) . . . yes
Zn1 N5 C26 116.5(5) . . . yes
Zn1 N5 C27 108.0(5) . . . yes
C26 N5 C27 115.5(7) . . . yes
Zn1 N6 C28 103.9(5) . . . yes
Zn1 N6 C29 118.0(6) . . . yes
C28 N6 C29 115.8(7) . . . yes
Zn1 N7 C32 105.4(6) . . . yes
C31 N7 C32 122.8(8) . . . yes
Zn1 N7 C31 115.2(6) . . . yes
N2 C1 C2 121.1(5) . . . yes
N2 C1 C6 114.3(5) . . . yes
C2 C1 C6 124.6(5) . . . no
C1 C2 C3 118.3(6) . . . no
C2 C3 C4 120.7(6) . . . no
C3 C4 C5 118.0(6) . . . no
N2 C5 C4 121.6(6) . . . yes
N2 C5 C20 114.1(5) . . . yes
C4 C5 C20 124.4(6) . . . no
Zn1 N5 H5N 105.00 . . . no
C26 N5 H5N 105.00 . . . no
C27 N5 H5N 105.00 . . . no
Zn1 N6 H6N 106.00 . . . no
C28 N6 H6N 106.00 . . . no
C29 N6 H6N 106.00 . . . no
N1 C6 C7 125.8(5) . . . yes
C1 C6 C7 117.2(5) . . . no
N1 C6 C1 117.0(5) . . . yes
Zn1 N7 H7N 104.00 . . . no
C31 N7 H7N 104.00 . . . no
C32 N7 H7N 104.00 . . . no
N1 C8 C9 120.2(5) . . . yes
C9 C8 C13 122.7(6) . . . no
N1 C8 C13 117.2(5) . . . yes
C8 C9 C10 117.4(6) . . . no
C10 C9 C14 118.6(6) . . . no
C8 C9 C14 124.0(5) . . . no
C9 C10 C11 120.7(7) . . . no
C10 C11 C12 121.0(9) . . . no
C11 C12 C13 121.7(7) . . . no
C12 C13 C17 121.5(7) . . . no
C8 C13 C12 116.6(7) . . . no
C8 C13 C17 121.9(6) . . . no
C15 C14 C16 110.6(6) . . . no
C9 C14 C15 111.6(6) . . . no
C9 C14 C16 110.6(5) . . . no
C18 C17 C19 108.6(7) . . . no
C13 C17 C18 113.1(7) . . . no
C13 C17 C19 115.3(8) . . . no
C5 C20 C21 117.8(6) . . . no
N3 C20 C5 116.1(5) . . . yes
N3 C20 C21 126.1(6) . . . yes
N3 C22 C23 107.8(5) . . . yes
N4 C23 C22 115.4(5) . . . yes
N4 C24 C25 112.1(8) . . . yes
C24 C25 C26 119.8(8) . . . no
N5 C26 C25 112.8(8) . . . yes
N5 C27 C28 113.6(8) . . . yes
N6 C28 C27 110.0(7) . . . yes
N6 C29 C30 112.5(9) . . . yes
C29 C30 C31 117.5(10) . . . no
N7 C31 C30 117.6(9) . . . yes
N7 C32 C33 112.5(9) . . . yes
N4 C33 C32 110.8(7) . . . yes
S1 C34 F2 110.7(6) . . . yes
S1 C34 F3 112.1(7) . . . yes
S1 C34 F1 112.8(8) . . . yes
F2 C34 F3 107.5(8) . . . yes
F1 C34 F3 107.5(8) . . . yes
F1 C34 F2 105.8(9) . . . yes
F1A C34A F3A 107.6(15) . . . yes
F1A C34A F2A 105.8(14) . . . yes
S1A C34A F2A 110.7(12) . . . yes
F2A C34A F3A 107.5(16) . . . yes
S1A C34A F1A 112.8(11) . . . yes
S1A C34A F3A 112.1(11) . . . yes
S1B C34B F2B 110.6(10) . . . yes
S1B C34B F3B 112.2(10) . . . yes
F2B C34B F3B 107.5(14) . . . yes
F1B C34B F3B 107.6(12) . . . yes
S1B C34B F1B 112.8(9) . . . yes
F1B C34B F2B 105.8(11) . . . yes
S2 C35 F6 112.9(6) . . . yes
F5 C35 F6 108.2(8) . . . yes
F4 C35 F6 105.7(8) . . . yes
S2 C35 F5 112.5(7) . . . yes
F4 C35 F5 106.0(7) . . . yes
S2 C35 F4 111.1(6) . . . yes
S3 C36 F8 122.4(11) . . . yes
S3 C36 F9 103.1(11) . . . yes
S3 C36 F7 109.0(10) . . . yes
F7 C36 F8 106.9(14) . . . yes
F7 C36 F9 105.7(11) . . . yes
F8 C36 F9 108.6(11) . . . yes
S3A C36A F7A 114.5(10) . . . yes
S3A C36A F8A 111.8(9) . . . yes
S3A C36A F9A 106.0(8) . . . yes
F8A C36A F9A 104.8(11) . . . yes
F7A C36A F8A 113.1(10) . . . yes
F7A C36A F9A 105.8(11) . . . yes
S4 C37 F12 110.7(4) . . . yes
F10 C37 F11 108.3(5) . . . yes
F10 C37 F12 107.4(5) . . . yes
F11 C37 F12 107.7(6) . . . yes
S4 C37 F10 109.4(5) . . . yes
S4 C37 F11 113.3(5) . . . yes
C1 C2 H2 121.00 . . . no
C3 C2 H2 121.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C6 C7 H7A 109.00 . . . no
C6 C7 H7B 109.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 110.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 110.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 119.00 . . . no
C11 C12 H12 119.00 . . . no
C13 C12 H12 119.00 . . . no
C9 C14 H14 108.00 . . . no
C15 C14 H14 108.00 . . . no
C16 C14 H14 108.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 109.00 . . . no
C14 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C13 C17 H17 106.00 . . . no
C18 C17 H17 106.00 . . . no
C19 C17 H17 106.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 110.00 . . . no
C17 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 110.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 109.00 . . . no
C20 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 110.00 . . . no
N3 C22 H22A 110.00 . . . no
N3 C22 H22B 110.00 . . . no
C23 C22 H22A 110.00 . . . no
C23 C22 H22B 110.00 . . . no
H22A C22 H22B 108.00 . . . no
N4 C23 H23A 108.00 . . . no
N4 C23 H23B 108.00 . . . no
C22 C23 H23A 108.00 . . . no
C22 C23 H23B 108.00 . . . no
H23A C23 H23B 108.00 . . . no
N4 C24 H24A 109.00 . . . no
N4 C24 H24B 109.00 . . . no
C25 C24 H24A 109.00 . . . no
C25 C24 H24B 109.00 . . . no
H24A C24 H24B 108.00 . . . no
C24 C25 H25A 107.00 . . . no
C24 C25 H25B 107.00 . . . no
C26 C25 H25A 107.00 . . . no
C26 C25 H25B 107.00 . . . no
H25A C25 H25B 107.00 . . . no
N5 C26 H26A 109.00 . . . no
N5 C26 H26B 109.00 . . . no
C25 C26 H26A 109.00 . . . no
C25 C26 H26B 109.00 . . . no
H26A C26 H26B 108.00 . . . no
N5 C27 H27A 109.00 . . . no
N5 C27 H27B 109.00 . . . no
C28 C27 H27A 109.00 . . . no
C28 C27 H27B 109.00 . . . no
H27A C27 H27B 108.00 . . . no
N6 C28 H28A 110.00 . . . no
N6 C28 H28B 110.00 . . . no
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
H28A C28 H28B 108.00 . . . no
N6 C29 H2B 109.00 . . . no
N6 C29 H29A 109.00 . . . no
C30 C29 H2B 109.00 . . . no
C30 C29 H29A 109.00 . . . no
H2B C29 H29A 108.00 . . . no
C29 C30 H30A 108.00 . . . no
C29 C30 H30B 108.00 . . . no
C31 C30 H30A 108.00 . . . no
C31 C30 H30B 108.00 . . . no
H30A C30 H30B 107.00 . . . no
N7 C31 H31A 108.00 . . . no
N7 C31 H31B 108.00 . . . no
C30 C31 H31A 108.00 . . . no
C30 C31 H31B 108.00 . . . no
H31A C31 H31B 107.00 . . . no
N7 C32 H32A 109.00 . . . no
N7 C32 H32B 109.00 . . . no
C33 C32 H32A 109.00 . . . no
C33 C32 H32B 109.00 . . . no
H32A C32 H32B 108.00 . . . no
N4 C33 H33A 110.00 . . . no
N4 C33 H33B 109.00 . . . no
C32 C33 H33A 109.00 . . . no
C32 C33 H33B 109.00 . . . no
H33A C33 H33B 108.00 . . . no

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
N4 Zn1 O10 S4 -85.2(4) . . . . no
N5 Zn1 O10 S4 -175.4(4) . . . . no
N6 Zn1 O10 S4 98.0(5) . . . . no
N7 Zn1 O10 S4 4.4(5) . . . . no
O8A Zn1 N4 C23 11.4(5) . . . . no
O8A Zn1 N4 C24 139.4(5) . . . . no
O8A Zn1 N4 C33 -103.4(5) . . . . no
O10 Zn1 N4 C23 -165.5(4) . . . . no
O10 Zn1 N4 C24 -37.4(5) . . . . no
O10 Zn1 N4 C33 79.8(5) . . . . no
N5 Zn1 N4 C23 -78.8(5) . . . . no
N5 Zn1 N4 C24 49.2(5) . . . . no
N5 Zn1 N4 C33 166.4(5) . . . . no
N7 Zn1 N4 C23 103.7(5) . . . . no
N7 Zn1 N4 C24 -128.3(5) . . . . no
N7 Zn1 N4 C33 -11.1(5) . . . . no
O8A Zn1 N5 C26 -141.6(6) . . . . no
O8A Zn1 N5 C27 86.5(6) . . . . no
O10 Zn1 N5 C26 51.1(6) . . . . no
O10 Zn1 N5 C27 -80.9(5) . . . . no
N4 Zn1 N5 C26 -44.4(6) . . . . no
N4 Zn1 N5 C27 -176.3(6) . . . . no
N6 Zn1 N5 C26 134.9(6) . . . . no
N6 Zn1 N5 C27 3.0(6) . . . . no
O8A Zn1 N6 C28 -70.0(6) . . . . no
O8A Zn1 N6 C29 59.8(6) . . . . no
O10 Zn1 N6 C28 107.5(6) . . . . no
O10 Zn1 N6 C29 -122.7(6) . . . . no
N5 Zn1 N6 C28 20.5(6) . . . . no
N5 Zn1 N6 C29 150.3(6) . . . . no
N7 Zn1 N6 C28 -162.0(6) . . . . no
N7 Zn1 N6 C29 -32.2(6) . . . . no
O8A Zn1 N7 C31 -55.9(7) . . . . no
O8A Zn1 N7 C32 82.6(6) . . . . no
O10 Zn1 N7 C31 111.4(6) . . . . no
O10 Zn1 N7 C32 -110.0(6) . . . . no
N4 Zn1 N7 C31 -153.1(6) . . . . no
N4 Zn1 N7 C32 -14.5(6) . . . . no
N6 Zn1 N7 C31 27.7(7) . . . . no
N6 Zn1 N7 C32 166.3(6) . . . . no
O7A Fe1 O1 S1 76.7(7) . . . . no
N1 Fe1 O1 S1 166.9(7) . . . . no
N2 Fe1 O1 S1 -119.2(7) . . . . no
N3 Fe1 O1 S1 -45.4(7) . . . . no
O7A Fe1 O4 S2 -113.8(7) . . . . no
N1 Fe1 O4 S2 156.4(6) . . . . no
N2 Fe1 O4 S2 81.9(7) . . . . no
N3 Fe1 O4 S2 8.8(6) . . . . no
O1 Fe1 O7A S3A -50.2(9) . . . . no
O4 Fe1 O7A S3A 125.0(9) . . . . no
N1 Fe1 O7A S3A -138.9(9) . . . . no
N3 Fe1 O7A S3A 42.0(10) . . . . no
O1 Fe1 N1 C6 78.7(4) . . . . no
O1 Fe1 N1 C8 -98.0(5) . . . . no
O4 Fe1 N1 C6 -101.7(4) . . . . no
O4 Fe1 N1 C8 81.6(4) . . . . no
O7A Fe1 N1 C6 172.3(4) . . . . no
O7A Fe1 N1 C8 -4.4(5) . . . . no
N2 Fe1 N1 C6 -5.8(4) . . . . no
N2 Fe1 N1 C8 177.5(4) . . . . no
N3 Fe1 N1 C6 -9.1(6) . . . . no
N3 Fe1 N1 C8 174.3(4) . . . . no
O1 Fe1 N2 C1 -84.4(5) . . . . no
O1 Fe1 N2 C5 90.4(5) . . . . no
O4 Fe1 N2 C1 100.1(4) . . . . no
O4 Fe1 N2 C5 -85.1(5) . . . . no
N1 Fe1 N2 C1 5.9(4) . . . . no
N1 Fe1 N2 C5 -179.3(5) . . . . no
N3 Fe1 N2 C1 -175.9(5) . . . . no
N3 Fe1 N2 C5 -1.1(5) . . . . no
O1 Fe1 N3 C20 -87.2(5) . . . . no
O1 Fe1 N3 C22 96.8(6) . . . . no
O4 Fe1 N3 C20 95.7(5) . . . . no
O4 Fe1 N3 C22 -80.3(6) . . . . no
O7A Fe1 N3 C20 178.6(5) . . . . no
O7A Fe1 N3 C22 2.6(7) . . . . no
N1 Fe1 N3 C20 0.2(7) . . . . no
N1 Fe1 N3 C22 -175.8(5) . . . . no
N2 Fe1 N3 C20 -3.0(5) . . . . no
N2 Fe1 N3 C22 -179.0(6) . . . . no
O2 S1 O1 Fe1 -71.7(8) . . . . no
O3 S1 O1 Fe1 61.6(9) . . . . no
C34 S1 O1 Fe1 174.1(6) . . . . no
O1 S1 C34 F1 54.2(9) . . . . no
O2 S1 C34 F1 -64.7(9) . . . . no
O3 S1 C34 F1 175.4(8) . . . . no
O1 S1 C34 F2 172.6(7) . . . . no
O2 S1 C34 F2 53.7(8) . . . . no
O3 S1 C34 F2 -66.2(8) . . . . no
O1 S1 C34 F3 -67.4(8) . . . . no
O2 S1 C34 F3 173.7(8) . . . . no
O3 S1 C34 F3 53.8(8) . . . . no
O4 S2 C35 F4 65.0(7) . . . . no
O5 S2 C35 F4 -54.4(7) . . . . no
O6 S2 C35 F4 -176.4(6) . . . . no
O4 S2 C35 F5 -176.4(6) . . . . no
O5 S2 C35 F5 64.2(7) . . . . no
O6 S2 C35 F5 -57.8(7) . . . . no
O4 S2 C35 F6 -53.5(7) . . . . no
O5 S2 C35 F6 -172.9(7) . . . . no
O6 S2 C35 F6 65.1(7) . . . . no
C35 S2 O4 Fe1 -89.5(7) . . . . no
O6 S2 O4 Fe1 160.8(6) . . . . no
O5 S2 O4 Fe1 22.4(8) . . . . no
O7A S3A C36A F8A -51.1(10) . . . . no
O8A S3A C36A F7A 40.1(11) . . . . no
O8A S3A C36A F9A -76.1(9) . . . . no
O8A S3A C36A F8A 170.3(9) . . . . no
O7A S3A C36A F9A 62.5(9) . . . . no
O7A S3A C36A F7A 178.7(9) . . . . no
O8A S3A O7A Fe1 -58.3(11) . . . . no
C36A S3A O7A Fe1 169.7(8) . . . . no
O12 S4 C37 F11 178.8(5) . . . . no
O10 S4 C37 F12 175.0(5) . . . . no
O10 S4 C37 F10 57.0(5) . . . . no
O11 S4 C37 F10 178.3(5) . . . . no
O12 S4 C37 F10 -60.4(5) . . . . no
O10 S4 C37 F11 -63.9(5) . . . . no
O11 S4 C37 F11 57.4(6) . . . . no
O11 S4 O10 Zn1 124.2(5) . . . . no
O12 S4 O10 Zn1 -12.8(5) . . . . no
C37 S4 O10 Zn1 -122.8(4) . . . . no
O11 S4 C37 F12 -63.7(6) . . . . no
O12 S4 C37 F12 57.7(6) . . . . no
Fe1 N1 C6 C1 5.2(6) . . . . no
C8 N1 C6 C7 2.3(8) . . . . no
Fe1 N1 C8 C9 92.9(6) . . . . no
Fe1 N1 C8 C13 -85.8(6) . . . . no
C6 N1 C8 C9 -83.6(7) . . . . no
C6 N1 C8 C13 97.7(7) . . . . no
Fe1 N1 C6 C7 -174.6(4) . . . . no
C8 N1 C6 C1 -177.9(5) . . . . no
C5 N2 C1 C2 0.4(8) . . . . no
C5 N2 C1 C6 -180.0(5) . . . . no
Fe1 N2 C5 C4 -175.9(5) . . . . no
Fe1 N2 C5 C20 4.5(7) . . . . no
C1 N2 C5 C4 -1.1(9) . . . . no
C1 N2 C5 C20 179.3(5) . . . . no
Fe1 N2 C1 C2 175.1(4) . . . . no
Fe1 N2 C1 C6 -5.2(6) . . . . no
C22 N3 C20 C5 -177.4(6) . . . . no
C22 N3 C20 C21 1.7(10) . . . . no
Fe1 N3 C22 C23 -9.9(8) . . . . no
C20 N3 C22 C23 174.2(6) . . . . no
Fe1 N3 C20 C5 6.2(8) . . . . no
Fe1 N3 C20 C21 -174.7(6) . . . . no
Zn1 N4 C23 C22 172.3(5) . . . . no
C33 N4 C23 C22 -77.2(7) . . . . no
Zn1 N4 C24 C25 -66.9(8) . . . . no
C23 N4 C24 C25 59.0(9) . . . . no
C33 N4 C24 C25 -178.1(7) . . . . no
Zn1 N4 C33 C32 34.6(8) . . . . no
C23 N4 C33 C32 -82.3(8) . . . . no
C24 N4 C33 C32 151.0(8) . . . . no
C24 N4 C23 C22 47.1(8) . . . . no
Zn1 N5 C26 C25 52.0(8) . . . . no
Zn1 N5 C27 C28 -28.1(9) . . . . no
C26 N5 C27 C28 -160.6(7) . . . . no
C27 N5 C26 C25 -179.7(7) . . . . no
Zn1 N6 C28 C27 -40.7(8) . . . . no
Zn1 N6 C29 C30 53.6(10) . . . . no
C28 N6 C29 C30 177.6(8) . . . . no
C29 N6 C28 C27 -171.9(8) . . . . no
C32 N7 C31 C30 -177.7(9) . . . . no
Zn1 N7 C32 C33 39.1(9) . . . . no
C31 N7 C32 C33 173.7(8) . . . . no
Zn1 N7 C31 C30 -47.1(11) . . . . no
N2 C1 C2 C3 0.2(8) . . . . no
N2 C1 C6 N1 -0.4(7) . . . . no
N2 C1 C6 C7 179.4(5) . . . . no
C6 C1 C2 C3 -179.5(5) . . . . no
C2 C1 C6 C7 -0.9(8) . . . . no
C2 C1 C6 N1 179.3(5) . . . . no
C1 C2 C3 C4 0.0(9) . . . . no
C2 C3 C4 C5 -0.7(9) . . . . no
C3 C4 C5 C20 -179.2(6) . . . . no
C3 C4 C5 N2 1.3(9) . . . . no
N2 C5 C20 N3 -7.1(9) . . . . no
C4 C5 C20 C21 -5.9(10) . . . . no
C4 C5 C20 N3 173.3(6) . . . . no
N2 C5 C20 C21 173.7(6) . . . . no
C13 C8 C9 C10 0.1(10) . . . . no
C13 C8 C9 C14 179.1(6) . . . . no
N1 C8 C9 C14 0.4(9) . . . . no
N1 C8 C13 C17 -2.5(9) . . . . no
C9 C8 C13 C12 0.6(10) . . . . no
N1 C8 C13 C12 179.3(6) . . . . no
N1 C8 C9 C10 -178.6(6) . . . . no
C9 C8 C13 C17 178.8(6) . . . . no
C14 C9 C10 C11 179.9(7) . . . . no
C8 C9 C14 C15 118.0(7) . . . . no
C10 C9 C14 C15 -63.1(8) . . . . no
C10 C9 C14 C16 60.4(8) . . . . no
C8 C9 C14 C16 -118.5(7) . . . . no
C8 C9 C10 C11 -1.0(10) . . . . no
C9 C10 C11 C12 1.3(12) . . . . no
C10 C11 C12 C13 -0.6(12) . . . . no
C11 C12 C13 C17 -178.6(7) . . . . no
C11 C12 C13 C8 -0.3(10) . . . . no
C8 C13 C17 C18 -87.2(8) . . . . no
C12 C13 C17 C19 -34.9(10) . . . . no
C8 C13 C17 C19 147.0(7) . . . . no
C12 C13 C17 C18 90.9(9) . . . . no
N3 C22 C23 N4 -175.4(6) . . . . no
N4 C24 C25 C26 73.2(11) . . . . no
C24 C25 C26 N5 -62.8(12) . . . . no
N5 C27 C28 N6 47.9(10) . . . . no
N6 C29 C30 C31 -70.8(12) . . . . no
C29 C30 C31 N7 69.5(13) . . . . no
N7 C32 C33 N4 -52.6(10) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N5 H5N O2 1.0000 2.2600 3.232(10) 163.00 . yes
N5 H5N O2B 1.0000 2.2100 3.106(12) 149.00 . yes
N6 H6N F10 1.0000 2.5100 3.483(8) 163.00 . yes
N6 H6N O10 1.0000 2.5300 2.975(8) 107.00 . yes
N7 H7N O12 1.0000 2.0500 3.030(9) 164.00 . yes
C2 H2 O12 0.9500 2.3600 3.194(8) 147.00 1_545 yes
C29 H2B F7A 0.9900 2.5400 3.513(13) 168.00 . yes
C4 H4 O3 0.9500 2.5500 3.222(10) 128.00 2_657 yes
C4 H4 O2A 0.9500 2.3300 3.250(19) 163.00 2_657 yes
C4 H4 O3A 0.9500 2.4000 3.04(2) 125.00 2_657 yes
C4 H4 O3B 0.9500 2.4200 3.080(15) 127.00 2_657 yes
C14 H14 N1 1.0000 2.4800 2.957(8) 109.00 . yes
C16 H16B F1 0.9800 2.3800 3.120(13) 131.00 . yes
C16 H16B F2A 0.9800 2.3300 3.00(2) 125.00 . yes
C16 H16B F3B 0.9800 2.5400 3.24(2) 129.00 . yes
C16 H16C O9 0.9800 2.4900 3.451(13) 168.00 . yes
C17 H17 O4 1.0000 2.3300 3.289(10) 161.00 . yes
C17 H17 N1 1.0000 2.4300 2.862(8) 105.00 . yes
C18 H18A F2B 0.9800 2.4000 3.327(16) 157.00 1_455 yes
C18 H18A F3A 0.9800 2.4700 3.404(17) 159.00 1_455 yes
C21 H21A O2A 0.9800 2.1400 2.985(16) 144.00 2_657 yes
C21 H21C O11 0.9800 2.4300 3.390(11) 167.00 2_667 yes
C22 H22B O5 0.9900 2.5800 3.175(12) 118.00 . yes
C23 H23B S3 0.9900 2.7500 3.375(8) 121.00 . yes
C23 H23B O8 0.9900 2.5000 2.957(12) 108.00 . yes
C24 H24A O10 0.9900 2.5300 3.216(10) 127.00 . yes
C24 H24B O11 0.9900 2.5300 3.499(12) 165.00 2_667 yes
C28 H28B O2 0.9900 2.5600 3.435(13) 147.00 2_666 yes
C28 H28B F1A 0.9900 2.4800 3.271(19) 137.00 2_666 yes
C32 H32A O9A 0.9900 2.5900 3.490(15) 151.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, pentane'
_chemical_properties_physical    Air-sensitive
