# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_1480
_database_code_depnum_ccdc_archive 'CCDC 2300286'
loop_
_audit_author_name
_audit_author_address
'Zigon N.'
;University of Angers, CNRS, MOLTECH ANJOU, SFR MATRIX
France
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        'TTF(PhPhCOO)4 Zn2 DMAc'
_chemical_formula_moiety         '0.5(C116 H64 O16 S8 Zn4), 2(C4 H9 N O)'
_chemical_formula_sum            'C66 H50 N2 O10 S4 Zn2'
_chemical_formula_weight         1290.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H32S4O8Zn1N1O3
_chemical_oxdiff_usercomment     'purple plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   5.8818(3)
_cell_length_b                   34.912(2)
_cell_length_c                   18.5705(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.076(6)
_cell_angle_gamma                90
_cell_volume                     3784.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.5240
_cell_measurement_theta_min      5.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 -4 0.0363
-1 -5 4 0.0328
2 -5 3 0.0355
-2 5 -3 0.0373
0 -5 -1 0.0306
0 5 1 0.0269

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0026 4.9729 -4.0147 -0.4460 0.0484 -0.0888
-1.0026 -4.9729 4.0147 0.4460 -0.0484 0.0888
1.9934 -5.0198 2.9809 0.1401 -0.0125 -0.6325
-1.9934 5.0198 -2.9809 -0.1401 0.0125 0.6325
-0.0025 -5.0026 -0.9924 0.0323 -0.2325 -0.0242
0.0025 5.0026 0.9924 -0.0323 0.2325 0.0242

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7072
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.847
_diffrn_reflns_theta_min         2.531
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -25.00   1.00   20.00    --  -41.11 -38.00-120.00   88
  2  ω    -27.00  66.00   1.00   20.00    --   41.11 -77.00  30.00   93
  3  ω     32.00  71.00   1.00   70.00    --  103.45 -61.00 -30.00   39
  4  ω     31.00 105.00   1.00   70.00    --  103.45 -77.00 -90.00   74
  5  ω     82.00 158.00   1.00   70.00    --  103.45  77.00 120.00   76
  6  ω     30.00 111.00   1.00   70.00    --  103.45-125.00 -90.00   81
  7  ω     33.00  71.00   1.00   70.00    --  103.45 -61.00 150.00   38
  8  ω     59.00 149.00   1.00   70.00    --  103.45  15.00  90.00   90
  9  ω     40.00  86.00   1.00   70.00    --  103.45 -77.00  90.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0793291000
_diffrn_orient_matrix_UB_12      -0.0196809000
_diffrn_orient_matrix_UB_13      0.0668910000
_diffrn_orient_matrix_UB_21      0.0270601000
_diffrn_orient_matrix_UB_22      0.0381367000
_diffrn_orient_matrix_UB_23      0.0419473000
_diffrn_orient_matrix_UB_31      -0.2500401000
_diffrn_orient_matrix_UB_32      0.0104102000
_diffrn_orient_matrix_UB_33      -0.0274429000
_diffrn_oxdiff_digest_frames     
;
013e0bf6671986d61549b91e30e0e1bcd500653cc3d
;
_diffrn_oxdiff_digest_hkl        
;
01376fa8478da3c77d242dc25617beb19cab71
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2574
_reflns_number_total             3615
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0895P)²+0.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N22A-C20A = N22A-C23A
 1.44 with sigma of 0.02
 N22A-C25A
 1.36 with sigma of 0.02
 C20A-C23A
 2.48 with sigma of 0.04
 C23A-C25A
 2.41 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C9A \\sim C10A \\sim C12A \\sim C13A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C9B \\sim C10B \\sim C12B \\sim C13B: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C22A \\sim C25A \\sim C23A \\sim N22A \\sim O21A \\sim C20A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C22A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(N22A) \\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(C20A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(N22B) = Uanis(C25B) = Uanis(C22B) = Uanis(C23B) = Uanis(O21B) =
Uanis(C20B)
Uanis(N22A) = Uanis(C25A) = Uanis(C22A) = Uanis(C23A) = Uanis(O21A) =
Uanis(C20A)
4. Same fragment restrains
{C25A, N22A, C22A, C23A, O21A, C20A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C25B, N22B, C22B, C23B, O21B, C20B}
5. Others
 Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-
 FVAR(1)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=FVAR(1)
 Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=Sof(H13B)=
 1-FVAR(2)
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 FVAR(2)
 Fixed Sof: C22A(0.25) H22A(0.25) H22B(0.25) H22C(0.25) C25A(0.25) C23A(0.25)
 H23A(0.25) H23B(0.25) H23C(0.25) N22A(0.25) O21A(0.25) C20A(0.25) H20A(0.25)
 H20B(0.25) H20C(0.25) C25B(0.25) N22B(0.25) C22B(0.25) H22D(0.25) H22E(0.25)
 H22F(0.25) C23B(0.25) H23D(0.25) H23E(0.25) H23F(0.25) O21B(0.25) C20B(0.25)
 H20D(0.25) H20E(0.25) H20F(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B),
 C12B(H12B), C13B(H13B)
6.b Idealised Me refined with everything fixed:
 C23A(H23A,H23B,H23C)
6.c Idealised Me refined as rotating group:
 C22A(H22A,H22B,H22C), C20A(H20A,H20B,H20C), C22B(H22D,H22E,H22F), C23B(H23D,
 H23E,H23F), C20B(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.27486(2) 0.500000 0.0478(2) Uani 1 2 d S T P . .
S1 S 1.31278(16) 0.45798(2) 0.05676(5) 0.0556(3) Uani 1 1 d . . . . .
O1 O 0.2101(4) 0.30888(7) 0.45877(13) 0.0516(6) Uani 1 1 d . . . . .
O2 O 0.4172(4) 0.26112(7) 0.42029(13) 0.0485(6) Uani 1 1 d . . . . .
C1 C 1.1574(5) 0.48087(10) 0.12010(16) 0.0420(7) Uani 1 1 d . . . . .
C2 C 1.0410(6) 0.45440(10) 0.16566(18) 0.0468(8) Uani 1 1 d . . . . .
C5 C 0.8139(6) 0.40232(11) 0.24889(18) 0.0486(8) Uani 1 1 d . . . . .
C8 C 0.6946(6) 0.37494(11) 0.29236(18) 0.0495(8) Uani 1 1 d . . . . .
C11 C 0.4689(6) 0.32325(10) 0.37515(18) 0.0464(8) Uani 1 1 d . . . . .
C14 C 0.3563(6) 0.29566(10) 0.42085(18) 0.0454(8) Uani 1 1 d . . . . .
C15 C 1.4227(8) 0.500000 0.0237(2) 0.0416(10) Uani 1 2 d S T P . .
C3A C 1.0293(12) 0.4586(2) 0.2363(4) 0.0474(17) Uani 0.501(4) 1 d . . . A 1
H3A H 1.095750 0.480260 0.259177 0.057 Uiso 0.501(4) 1 calc R . . A 1
C4A C 0.9238(12) 0.4325(2) 0.2781(4) 0.0485(18) Uani 0.501(4) 1 d . . . A 1
H4A H 0.931051 0.436398 0.327826 0.058 Uiso 0.501(4) 1 calc R . . A 1
C6A C 0.8312(14) 0.3925(2) 0.1748(4) 0.057(2) Uani 0.501(4) 1 d . . . A 1
H6A H 0.770493 0.369646 0.155222 0.068 Uiso 0.501(4) 1 calc R . . A 1
C7A C 0.9392(13) 0.4175(2) 0.1335(4) 0.056(2) Uani 0.501(4) 1 d . . . A 1
H7A H 0.950069 0.411759 0.085168 0.067 Uiso 0.501(4) 1 calc R . . A 1
C9A C 0.592(3) 0.3854(3) 0.3493(7) 0.043(3) Uani 0.49(2) 1 d . U . B 1
H9A H 0.597937 0.411154 0.362472 0.052 Uiso 0.49(2) 1 calc R . . B 1
C10A C 0.477(3) 0.3606(3) 0.3900(7) 0.044(3) Uani 0.49(2) 1 d . U . B 1
H10A H 0.404477 0.370081 0.428128 0.052 Uiso 0.49(2) 1 calc R . . B 1
C12A C 0.596(3) 0.3071(4) 0.3224(10) 0.056(4) Uani 0.49(2) 1 d . U . B 1
H12A H 0.607801 0.280742 0.316712 0.068 Uiso 0.49(2) 1 calc R . . B 1
C13A C 0.700(3) 0.3324(4) 0.2800(8) 0.053(3) Uani 0.49(2) 1 d . U . B 1
H13A H 0.775949 0.322965 0.242743 0.063 Uiso 0.49(2) 1 calc R . . B 1
C3B C 1.1583(12) 0.4278(2) 0.2061(4) 0.055(2) Uani 0.499(4) 1 d . . . A 2
H3B H 1.316618 0.426491 0.207235 0.066 Uiso 0.499(4) 1 calc R . . A 2
C4B C 1.0453(12) 0.4020(3) 0.2468(5) 0.062(2) Uani 0.499(4) 1 d . . . A 2
H4B H 1.132248 0.383553 0.273852 0.074 Uiso 0.499(4) 1 calc R . . A 2
C6B C 0.6968(11) 0.4361(2) 0.2127(4) 0.0449(17) Uani 0.499(4) 1 d . . . A 2
H6B H 0.542788 0.440313 0.216773 0.054 Uiso 0.499(4) 1 calc R . . A 2
C7B C 0.8121(11) 0.4613(2) 0.1734(4) 0.0488(18) Uani 0.499(4) 1 d . . . A 2
H7B H 0.738001 0.482792 0.152176 0.059 Uiso 0.499(4) 1 calc R . . A 2
C9B C 0.487(3) 0.3874(3) 0.3212(9) 0.051(3) Uani 0.51(2) 1 d . U . B 2
H9B H 0.431460 0.412147 0.313315 0.062 Uiso 0.51(2) 1 calc R . . B 2
C10B C 0.375(3) 0.3614(3) 0.3606(9) 0.052(3) Uani 0.51(2) 1 d . U . B 2
H10B H 0.238755 0.368330 0.377912 0.063 Uiso 0.51(2) 1 calc R . . B 2
C12B C 0.657(3) 0.3154(5) 0.3440(10) 0.056(4) Uani 0.51(2) 1 d . U . B 2
H12B H 0.715148 0.290655 0.348890 0.067 Uiso 0.51(2) 1 calc R . . B 2
C13B C 0.771(2) 0.3411(5) 0.3052(10) 0.055(3) Uani 0.51(2) 1 d . U . B 2
H13B H 0.905943 0.333692 0.287925 0.067 Uiso 0.51(2) 1 calc R . . B 2
C22A C 0.034(4) 0.4108(6) 0.506(2) 0.085(2) Uani 0.25 1 d D U . C -1
H22A H 0.136985 0.392316 0.530459 0.127 Uiso 0.25 1 calc GR . . C -1
H22B H -0.078388 0.397970 0.472754 0.127 Uiso 0.25 1 calc GR . . C -1
H22C H -0.041734 0.424456 0.541372 0.127 Uiso 0.25 1 calc GR . . C -1
C25A C 0.150(3) 0.4353(6) 0.4704(11) 0.085(2) Uani 0.25 1 d D U . C -1
C23A C -0.150(3) 0.4753(6) 0.4125(12) 0.085(2) Uani 0.25 1 d D U . C -1
H23A H -0.163453 0.495599 0.446667 0.127 Uiso 0.25 1 calc . . . D -1
H23B H -0.249523 0.454632 0.421793 0.127 Uiso 0.25 1 calc . . . E -1
H23C H -0.191648 0.484747 0.364133 0.127 Uiso 0.25 1 calc . . . F -1
N22A N 0.082(2) 0.4620(5) 0.4199(10) 0.085(2) Uani 0.25 1 d D U . C -1
O21A O 0.369(2) 0.4324(4) 0.4891(8) 0.085(2) Uani 0.25 1 d D U . C -1
C20A C 0.252(3) 0.4904(5) 0.4057(10) 0.085(2) Uani 0.25 1 d D U . C -1
H20A H 0.316337 0.483572 0.362434 0.127 Uiso 0.25 1 calc GR . . C -1
H20B H 0.371160 0.491289 0.445929 0.127 Uiso 0.25 1 calc GR . . C -1
H20C H 0.180280 0.515081 0.399416 0.127 Uiso 0.25 1 calc GR . . C -1
C25B C -0.326(5) 0.4619(6) 0.4317(15) 0.134(5) Uani 0.25 1 d D . . G -2
N22B N -0.125(4) 0.4434(6) 0.4459(12) 0.134(5) Uani 0.25 1 d D . . G -2
C22B C -0.525(6) 0.4514(7) 0.4494(15) 0.134(5) Uani 0.25 1 d D . . G -2
H22D H -0.576332 0.428875 0.422697 0.201 Uiso 0.25 1 calc GR . . G -2
H22E H -0.633885 0.471711 0.438165 0.201 Uiso 0.25 1 calc GR . . G -2
H22F H -0.510986 0.446061 0.500483 0.201 Uiso 0.25 1 calc GR . . G -2
C23B C -0.107(6) 0.4068(6) 0.4806(18) 0.134(5) Uani 0.25 1 d D . . G -2
H23D H -0.257298 0.395677 0.479006 0.201 Uiso 0.25 1 calc GR . . G -2
H23E H -0.041527 0.409757 0.530157 0.201 Uiso 0.25 1 calc GR . . G -2
H23F H -0.011899 0.390317 0.455789 0.201 Uiso 0.25 1 calc GR . . G -2
O21B O -0.338(4) 0.4917(4) 0.3873(9) 0.134(5) Uani 0.25 1 d D . . G -2
C20B C 0.082(5) 0.4650(8) 0.4385(17) 0.134(5) Uani 0.25 1 d D . . G -2
H20D H 0.062012 0.478933 0.393588 0.201 Uiso 0.25 1 calc GR . . G -2
H20E H 0.208582 0.447703 0.438763 0.201 Uiso 0.25 1 calc GR . . G -2
H20F H 0.110819 0.482625 0.478214 0.201 Uiso 0.25 1 calc GR . . G -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.938(2) . ?
Zn1 O1 1.938(2) 2_556 ?
Zn1 O2 1.957(3) 8_455 ?
Zn1 O2 1.957(3) 7_556 ?
S1 C1 1.767(3) . ?
S1 C15 1.745(2) . ?
O1 C14 1.264(4) . ?
O2 C14 1.258(4) . ?
C1 C1 1.336(7) 6_565 ?
C1 C2 1.477(4) . ?
C2 C3A 1.330(7) . ?
C2 C7A 1.511(9) . ?
C2 C3B 1.331(8) . ?
C2 C7B 1.392(7) . ?
C5 C8 1.482(4) . ?
C5 C4A 1.316(8) . ?
C5 C6A 1.434(8) . ?
C5 C4B 1.367(8) . ?
C5 C6B 1.484(8) . ?
C8 C9A 1.333(8) . ?
C8 C13A 1.502(13) . ?
C8 C9B 1.459(10) . ?
C8 C13B 1.275(15) . ?
C11 C14 1.491(4) . ?
C11 C10A 1.334(10) . ?
C11 C12A 1.419(16) . ?
C11 C10B 1.454(12) . ?
C11 C12B 1.339(16) . ?
C15 C15 1.340(8) 5_865 ?
C3A C4A 1.392(9) . ?
C6A C7A 1.369(9) . ?
C9A C10A 1.380(12) . ?
C12A C13A 1.38(2) . ?
C3B C4B 1.397(9) . ?
C6B C7B 1.375(9) . ?
C9B C10B 1.383(11) . ?
C12B C13B 1.38(2) . ?
C22A C25A 1.32(3) . ?
C25A N22A 1.348(16) . ?
C25A O21A 1.30(2) . ?
C23A N22A 1.431(15) . ?
N22A C20A 1.455(17) . ?
C25B N22B 1.34(2) . ?
C25B C22B 1.31(3) . ?
C25B O21B 1.32(2) . ?
N22B C23B 1.43(2) . ?
N22B C20B 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 104.42(14) . 2_556 ?
O1 Zn1 O2 125.52(10) 2_556 8_455 ?
O1 Zn1 O2 101.88(9) 2_556 7_556 ?
O1 Zn1 O2 101.88(9) . 8_455 ?
O1 Zn1 O2 125.52(10) . 7_556 ?
O2 Zn1 O2 100.12(14) 8_455 7_556 ?
C15 S1 C1 95.66(16) . . ?
C14 O1 Zn1 120.5(2) . . ?
C14 O2 Zn1 130.8(2) . 7_556 ?
C1 C1 S1 116.89(11) 6_565 . ?
C1 C1 C2 128.72(18) 6_565 . ?
C2 C1 S1 114.4(2) . . ?
C1 C2 C7A 119.7(3) . . ?
C3A C2 C1 125.5(4) . . ?
C3A C2 C7A 114.6(4) . . ?
C3B C2 C1 120.9(4) . . ?
C3B C2 C7B 120.2(5) . . ?
C7B C2 C1 118.2(4) . . ?
C8 C5 C6B 122.3(3) . . ?
C4A C5 C8 122.2(4) . . ?
C4A C5 C6A 119.8(5) . . ?
C6A C5 C8 117.6(4) . . ?
C4B C5 C8 123.4(4) . . ?
C4B C5 C6B 113.7(5) . . ?
C5 C8 C13A 122.3(5) . . ?
C9A C8 C5 123.1(5) . . ?
C9A C8 C13A 114.4(6) . . ?
C9B C8 C5 118.8(5) . . ?
C13B C8 C5 121.3(6) . . ?
C13B C8 C9B 119.8(7) . . ?
C10A C11 C14 121.4(4) . . ?
C10A C11 C12A 121.6(8) . . ?
C12A C11 C14 116.4(7) . . ?
C10B C11 C14 120.8(4) . . ?
C12B C11 C14 124.2(7) . . ?
C12B C11 C10B 115.0(7) . . ?
O1 C14 C11 117.5(3) . . ?
O2 C14 O1 124.6(3) . . ?
O2 C14 C11 117.9(3) . . ?
S1 C15 S1 114.4(2) . 6_565 ?
C15 C15 S1 122.79(11) 5_865 . ?
C15 C15 S1 122.79(11) 5_865 6_565 ?
C2 C3A C4A 123.9(7) . . ?
C5 C4A C3A 121.6(6) . . ?
C7A C6A C5 118.6(7) . . ?
C6A C7A C2 120.7(6) . . ?
C8 C9A C10A 124.3(8) . . ?
C11 C10A C9A 120.5(7) . . ?
C13A C12A C11 116.6(11) . . ?
C12A C13A C8 121.9(9) . . ?
C2 C3B C4B 120.5(6) . . ?
C5 C4B C3B 123.5(7) . . ?
C7B C6B C5 121.2(5) . . ?
C6B C7B C2 119.4(6) . . ?
C10B C9B C8 118.4(8) . . ?
C9B C10B C11 120.2(7) . . ?
C11 C12B C13B 125.1(12) . . ?
C8 C13B C12B 121.3(11) . . ?
C22A C25A N22A 131.9(18) . . ?
O21A C25A C22A 112.0(17) . . ?
O21A C25A N22A 116.1(17) . . ?
C25A N22A C23A 119.4(15) . . ?
C25A N22A C20A 116.5(16) . . ?
C23A N22A C20A 115.3(15) . . ?
C22B C25B N22B 128(2) . . ?
C22B C25B O21B 113(2) . . ?
O21B C25B N22B 119(2) . . ?
C25B N22B C23B 122(2) . . ?
C25B N22B C20B 117(2) . . ?
C23B N22B C20B 120(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.141 0.250 0.000 497.8 116.2 ?
2 -0.943 0.750 0.000 497.8 116.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_ins_header                      
;
TITL exp_1480 in C2/m 
REM C2/m (#12 in standard setting)
CELL 1.54184   5.881754  34.912023  18.570473  90.0000  97.0760  90.0000
ZERR    3.00   0.000321   0.002222   0.001219   0.0000   0.0056   0.0000
LATT  7
SYMM -x, y,-z 
SFAC C H N O S Zn
UNIT 168.00 96.00 3.00 33.00 12.00 3.00
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method 'paraffin oil + loop'
_olex2_submission_original_sample_id exp_1480
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.841
####################################################################### 
# 
# 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_nz1014a_a
_database_code_depnum_ccdc_archive 'CCDC 2300287'
loop_
_audit_author_name
_audit_author_address
'Zigon N.'
;University of Angers, CNRS, MOLTECH ANJOU, SFR MATRIX
France
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-02-01 downloaded from the CCDC.
;
_audit_creation_date             2023-07-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
nicolas.zigon@univ-angers.fr
_chemical_name_common            ?
_chemical_name_systematic        TTF(PhPhCOOMe)4
_chemical_formula_moiety         'C62 H44 O8 S4'
_chemical_formula_sum            'C62 H44 O8 S4'
_chemical_formula_weight         1045.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0464(6)
_cell_length_b                   16.8087(8)
_cell_length_c                   21.6001(11)
_cell_angle_alpha                69.636(5)
_cell_angle_beta                 85.008(5)
_cell_angle_gamma                75.340(5)
_cell_volume                     2978.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3892
_cell_measurement_temperature    294.7(8)
_cell_measurement_theta_max      70.1400
_cell_measurement_theta_min      2.9150
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    1.87
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       
'vapour diffusion of Et2O into a solution of TTF(PhPhCOOMe)4 in CHCl3'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16787
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.179
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      294.7(8)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7106
_reflns_number_total             11155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0832P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00J(H00J), C00M(H00M), C00O(H00O), C00P(H00P), C00T(H00T),
 C00U(H00U), C00W(H00W), C00Z(H00Z), C014(H014), C015(H015), C016(H016),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01F(H01F),
 C01G(H01G), C01H(H01H), C01K(H01K), C01L(H01L), C01M(H01M), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V),
 C01Z(H01Z), C020(H020)
2.b Idealised Me refined as rotating group:
 C01X(H01E,H01I,H01J), C01Y(H01N,H01S,H01W), C021(H02A,H02B,H02C), C022(H02D,
 H02E,H02F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.62806(8) 0.57636(5) 0.51347(3) 0.06390(19) Uani 1 1 d . . . . .
O1 O 0.9914(5) 0.1904(3) 1.05471(14) 0.1329(14) Uani 1 1 d . . . . .
S002 S 0.73021(9) 0.49719(6) 0.41038(3) 0.0677(2) Uani 1 1 d . . . . .
O2 O -0.4238(4) 1.4229(2) 0.2499(3) 0.1349(15) Uani 1 1 d . . . . .
S003 S 0.46573(9) 0.75682(5) 0.40445(3) 0.0662(2) Uani 1 1 d . . . . .
S004 S 0.58225(9) 0.68511(5) 0.29784(4) 0.0688(2) Uani 1 1 d . . . . .
O005 O 1.5602(3) -0.19886(15) 0.61731(13) 0.0810(6) Uani 1 1 d . . . . .
O006 O 0.1616(3) 1.13486(19) -0.23165(11) 0.0900(8) Uani 1 1 d . . . . .
O007 O 0.2717(4) 1.0097(2) -0.24866(13) 0.0993(8) Uani 1 1 d . . . . .
O008 O 1.4316(4) -0.2167(2) 0.54261(18) 0.1112(10) Uani 1 1 d . . . . .
C009 C 1.1060(3) 0.1857(2) 0.51250(13) 0.0575(6) Uani 1 1 d . . . . .
C00A C 0.8064(3) 0.43885(19) 0.60746(13) 0.0561(6) Uani 1 1 d . . . . .
C00B C 1.2049(3) 0.0969(2) 0.52432(13) 0.0582(6) Uani 1 1 d . . . . .
C00C C 0.9074(3) 0.3511(2) 0.49798(13) 0.0585(6) Uani 1 1 d . . . . .
C00D C 0.8953(3) 0.37342(19) 0.74114(13) 0.0579(6) Uani 1 1 d . . . . .
C00E C 0.8035(3) 0.43693(19) 0.49085(13) 0.0581(6) Uani 1 1 d . . . . .
C00F C 1.1461(3) 0.2466(2) 0.53450(14) 0.0600(7) Uani 1 1 d . . . . .
H00F H 1.240976 0.232203 0.554315 0.072 Uiso 1 1 calc R . . . .
C00G C 1.3761(3) -0.0768(2) 0.55373(14) 0.0620(7) Uani 1 1 d . . . . .
C00H C 0.3530(4) 0.9041(2) 0.06771(14) 0.0646(7) Uani 1 1 d . . . . .
C00I C 0.7595(3) 0.4745(2) 0.53702(14) 0.0597(7) Uani 1 1 d . . . . .
C00J C 1.0506(3) 0.3263(2) 0.52782(14) 0.0615(7) Uani 1 1 d . . . . .
H00J H 1.081413 0.364695 0.543369 0.074 Uiso 1 1 calc R . . . .
C00K C 0.9406(3) 0.3383(2) 0.81196(14) 0.0610(7) Uani 1 1 d . . . . .
C00L C 0.6342(3) 0.5917(2) 0.42836(14) 0.0622(7) Uani 1 1 d . . . . .
C00M C 1.3111(4) 0.0584(2) 0.57563(15) 0.0657(7) Uani 1 1 d . . . . .
H00M H 1.325199 0.090840 0.600829 0.079 Uiso 1 1 calc R . . . .
O00N O -0.2287(4) 1.4782(2) 0.2538(2) 0.1245(12) Uani 1 1 d . . . . .
C00O C 0.8256(4) 0.3277(2) 0.71461(14) 0.0644(7) Uani 1 1 d . . . . .
H00O H 0.806443 0.274746 0.741871 0.077 Uiso 1 1 calc R . . . .
C00P C 0.7839(4) 0.3589(2) 0.64845(14) 0.0626(7) Uani 1 1 d . . . . .
H00P H 0.740650 0.325934 0.631718 0.075 Uiso 1 1 calc R . . . .
C00Q C 0.3074(3) 0.9093(2) 0.31805(14) 0.0595(6) Uani 1 1 d . . . . .
C00R C 0.4606(3) 0.79065(19) 0.27509(14) 0.0594(7) Uani 1 1 d . . . . .
C00S C 0.5723(3) 0.6663(2) 0.38373(15) 0.0634(7) Uani 1 1 d . . . . .
C00T C 0.2459(3) 0.9203(2) 0.11451(14) 0.0656(7) Uani 1 1 d . . . . .
H00T H 0.149219 0.955520 0.100682 0.079 Uiso 1 1 calc R . . . .
C00U C 0.9192(4) 0.4534(2) 0.69929(14) 0.0649(7) Uani 1 1 d . . . . .
H00U H 0.966460 0.485323 0.715470 0.078 Uiso 1 1 calc R . . . .
C00V C 0.4086(3) 0.8231(2) 0.32354(14) 0.0599(7) Uani 1 1 d . . . . .
C00W C 1.3959(4) -0.0266(2) 0.59014(15) 0.0654(7) Uani 1 1 d . . . . .
H00W H 1.466547 -0.050358 0.624458 0.078 Uiso 1 1 calc R . . . .
C00X C 0.1098(4) 1.0726(2) 0.30517(15) 0.0649(7) Uani 1 1 d . . . . .
C00Y C 0.4238(3) 0.8321(2) 0.20351(14) 0.0606(7) Uani 1 1 d . . . . .
C00Z C 0.8675(4) 0.2925(2) 0.47394(16) 0.0692(8) Uani 1 1 d . . . . .
H00Z H 0.774757 0.308293 0.452193 0.083 Uiso 1 1 calc R . . . .
C010 C 0.2534(4) 1.0131(2) -0.13919(15) 0.0687(8) Uani 1 1 d . . . . .
C012 C 0.3160(4) 0.9412(2) -0.00384(14) 0.0657(7) Uani 1 1 d . . . . .
C013 C 1.4570(4) -0.1695(2) 0.56938(17) 0.0705(8) Uani 1 1 d . . . . .
C014 C 0.8734(4) 0.4860(2) 0.63367(15) 0.0655(7) Uani 1 1 d . . . . .
H014 H 0.887769 0.540301 0.606808 0.079 Uiso 1 1 calc R . . . .
C015 C 0.2795(3) 0.8854(2) 0.18134(14) 0.0632(7) Uani 1 1 d . . . . .
H015 H 0.205614 0.897499 0.211672 0.076 Uiso 1 1 calc R . . . .
C016 C 0.1655(4) 0.9154(2) 0.34898(15) 0.0670(7) Uani 1 1 d . . . . .
H016 H 0.136143 0.864660 0.374685 0.080 Uiso 1 1 calc R . . . .
C018 C 0.0072(4) 1.1597(2) 0.29649(16) 0.0671(7) Uani 1 1 d . . . . .
C019 C 1.1910(4) 0.0453(2) 0.48745(16) 0.0708(8) Uani 1 1 d . . . . .
H019 H 1.122472 0.068825 0.452353 0.085 Uiso 1 1 calc R . . . .
C01A C 0.9634(4) 0.2114(2) 0.48182(16) 0.0686(8) Uani 1 1 d . . . . .
H01A H 0.932515 0.172929 0.466380 0.082 Uiso 1 1 calc R . . . .
C01B C 0.0680(4) 0.9954(2) 0.34204(16) 0.0709(8) Uani 1 1 d . . . . .
H01B H -0.027309 0.998003 0.362290 0.085 Uiso 1 1 calc R . . . .
C01C C 0.1828(4) 1.0576(2) -0.09722(15) 0.0720(8) Uani 1 1 d . . . . .
H01C H 0.115075 1.111902 -0.114042 0.086 Uiso 1 1 calc R . . . .
C01D C 0.8553(4) 0.2898(2) 0.85974(15) 0.0730(8) Uani 1 1 d . . . . .
H01D H 0.767384 0.279760 0.847658 0.088 Uiso 1 1 calc R . . . .
O01E O 1.2062(5) 0.2371(3) 1.03026(17) 0.1449(16) Uani 1 1 d . . . . .
C01F C 0.2135(4) 1.0210(2) -0.03005(15) 0.0725(8) Uani 1 1 d . . . . .
H01F H 0.164151 1.050709 -0.002054 0.087 Uiso 1 1 calc R . . . .
C01G C 0.2549(4) 1.0657(2) 0.27600(19) 0.0754(9) Uani 1 1 d . . . . .
H01G H 0.286539 1.116233 0.251839 0.090 Uiso 1 1 calc R . . . .
C01H C 1.2754(4) -0.0385(2) 0.50164(17) 0.0750(9) Uani 1 1 d . . . . .
H01H H 1.264540 -0.070426 0.475484 0.090 Uiso 1 1 calc R . . . .
C01I C 0.2291(4) 1.0503(3) -0.21155(16) 0.0733(9) Uani 1 1 d . . . . .
C01J C -0.1837(4) 1.3259(2) 0.2739(2) 0.0781(9) Uani 1 1 d . . . . .
C01K C 0.3506(4) 0.9863(2) 0.28233(18) 0.0736(8) Uani 1 1 d . . . . .
H01K H 0.446332 0.983623 0.262459 0.088 Uiso 1 1 calc R . . . .
C01L C 1.0725(4) 0.3523(2) 0.83085(16) 0.0727(8) Uani 1 1 d . . . . .
H01L H 1.130621 0.385035 0.799425 0.087 Uiso 1 1 calc R . . . .
C01M C 0.4968(4) 0.8506(3) 0.09018(16) 0.0793(10) Uani 1 1 d . . . . .
H01M H 0.570930 0.838311 0.059991 0.095 Uiso 1 1 calc R . . . .
C01N C 1.0321(5) 0.2686(2) 0.94369(16) 0.0790(9) Uani 1 1 d . . . . .
C01O C 0.5298(4) 0.8156(3) 0.15706(16) 0.0754(9) Uani 1 1 d . . . . .
H01O H 0.626227 0.780035 0.170978 0.090 Uiso 1 1 calc R . . . .
C01P C 0.8999(5) 0.2563(3) 0.92539(16) 0.0833(10) Uani 1 1 d . . . . .
H01P H 0.840250 0.225265 0.957241 0.100 Uiso 1 1 calc R . . . .
C01Q C 1.1169(4) 0.3174(3) 0.89643(17) 0.0812(9) Uani 1 1 d . . . . .
H01Q H 1.204980 0.327012 0.908803 0.097 Uiso 1 1 calc R . . . .
C01R C -0.1490(4) 1.1739(2) 0.2878(2) 0.0810(9) Uani 1 1 d . . . . .
H01R H -0.190244 1.127772 0.289694 0.097 Uiso 1 1 calc R . . . .
C01S C -0.2772(5) 1.4160(3) 0.2586(2) 0.0921(11) Uani 1 1 d . . . . .
C01T C 0.3529(5) 0.9325(3) -0.11354(18) 0.0894(11) Uani 1 1 d . . . . .
H01T H 0.398148 0.901511 -0.141302 0.107 Uiso 1 1 calc R . . . .
C01U C -0.2436(4) 1.2569(3) 0.2762(2) 0.0902(11) Uani 1 1 d . . . . .
H01U H -0.347852 1.266087 0.269948 0.108 Uiso 1 1 calc R . . . .
C01V C 0.3861(5) 0.8971(3) -0.04615(18) 0.0922(11) Uani 1 1 d . . . . .
H01V H 0.455820 0.843563 -0.029500 0.111 Uiso 1 1 calc R . . . .
C01W C 1.0873(7) 0.2312(3) 1.0134(2) 0.1021(13) Uani 1 1 d . . . . .
C01X C 1.6421(5) -0.2893(2) 0.6337(2) 0.0947(12) Uani 1 1 d . . . . .
H01E H 1.572338 -0.324120 0.634386 0.142 Uiso 1 1 calc GR . . . .
H01I H 1.688702 -0.308973 0.676365 0.142 Uiso 1 1 calc GR . . . .
H01J H 1.719807 -0.294775 0.601190 0.142 Uiso 1 1 calc GR . . . .
C01Y C 0.1494(5) 1.1785(3) -0.30260(17) 0.0992(13) Uani 1 1 d . . . . .
H01N H 0.248046 1.166876 -0.322399 0.149 Uiso 1 1 calc GR . . . .
H01S H 0.112281 1.240344 -0.312153 0.149 Uiso 1 1 calc GR . . . .
H01W H 0.079623 1.157202 -0.320204 0.149 Uiso 1 1 calc GR . . . .
C01Z C 0.0618(5) 1.2287(3) 0.2956(3) 0.1092(16) Uani 1 1 d . . . . .
H01Z H 0.165260 1.220011 0.303104 0.131 Uiso 1 1 calc R . . . .
C020 C -0.0317(5) 1.3101(3) 0.2841(3) 0.1114(16) Uani 1 1 d . . . . .
H020 H 0.009881 1.355698 0.283222 0.134 Uiso 1 1 calc R . . . .
C021 C 1.0343(11) 0.1527(5) 1.1241(2) 0.181(4) Uani 1 1 d . . . . .
H02A H 1.141979 0.145990 1.128169 0.271 Uiso 1 1 calc GR . . . .
H02B H 1.010361 0.096643 1.142789 0.271 Uiso 1 1 calc GR . . . .
H02C H 0.978857 0.190633 1.147171 0.271 Uiso 1 1 calc GR . . . .
C022 C -0.5231(7) 1.5088(4) 0.2341(5) 0.182(4) Uani 1 1 d . . . . .
H02D H -0.484982 1.547980 0.195815 0.273 Uiso 1 1 calc GR . . . .
H02E H -0.526673 1.529148 0.270714 0.273 Uiso 1 1 calc GR . . . .
H02F H -0.623954 1.506817 0.225177 0.273 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00I 1.753(3) . ?
S001 C00L 1.763(3) . ?
O1 C01W 1.326(6) . ?
O1 C021 1.454(5) . ?
S002 C00E 1.767(3) . ?
S002 C00L 1.761(4) . ?
O2 C01S 1.326(6) . ?
O2 C022 1.437(6) . ?
S003 C00S 1.761(4) . ?
S003 C00V 1.753(3) . ?
S004 C00R 1.760(3) . ?
S004 C00S 1.768(3) . ?
O005 C013 1.329(4) . ?
O005 C01X 1.444(5) . ?
O006 C01I 1.326(5) . ?
O006 C01Y 1.451(4) . ?
O007 C01I 1.205(5) . ?
O008 C013 1.204(4) . ?
C009 C00B 1.480(5) . ?
C009 C00F 1.400(4) . ?
C009 C01A 1.399(4) . ?
C00A C00I 1.484(4) . ?
C00A C00P 1.382(4) . ?
C00A C014 1.389(4) . ?
C00B C00M 1.393(4) . ?
C00B C019 1.398(4) . ?
C00C C00E 1.473(4) . ?
C00C C00J 1.398(4) . ?
C00C C00Z 1.392(5) . ?
C00D C00K 1.488(4) . ?
C00D C00O 1.389(4) . ?
C00D C00U 1.393(4) . ?
C00E C00I 1.340(5) . ?
C00F C00J 1.366(5) . ?
C00G C00W 1.387(4) . ?
C00G C013 1.475(5) . ?
C00G C01H 1.374(5) . ?
C00H C00T 1.387(5) . ?
C00H C012 1.484(4) . ?
C00H C01M 1.397(5) . ?
C00K C01D 1.385(4) . ?
C00K C01L 1.393(5) . ?
C00L C00S 1.309(4) . ?
C00M C00W 1.379(5) . ?
O00N C01S 1.202(5) . ?
C00O C00P 1.390(4) . ?
C00Q C00V 1.477(5) . ?
C00Q C016 1.392(4) . ?
C00Q C01K 1.390(4) . ?
C00R C00V 1.340(5) . ?
C00R C00Y 1.487(4) . ?
C00T C015 1.385(4) . ?
C00U C014 1.389(4) . ?
C00X C018 1.480(5) . ?
C00X C01B 1.392(4) . ?
C00X C01G 1.402(5) . ?
C00Y C015 1.398(4) . ?
C00Y C01O 1.377(5) . ?
C00Z C01A 1.381(5) . ?
C010 C01C 1.385(5) . ?
C010 C01I 1.481(4) . ?
C010 C01T 1.378(5) . ?
C012 C01F 1.382(5) . ?
C012 C01V 1.386(5) . ?
C016 C01B 1.376(5) . ?
C018 C01R 1.390(5) . ?
C018 C01Z 1.365(5) . ?
C019 C01H 1.363(5) . ?
C01C C01F 1.387(4) . ?
C01D C01P 1.385(5) . ?
O01E C01W 1.202(6) . ?
C01G C01K 1.363(5) . ?
C01J C01S 1.473(6) . ?
C01J C01U 1.384(5) . ?
C01J C020 1.355(6) . ?
C01L C01Q 1.383(5) . ?
C01M C01O 1.384(5) . ?
C01N C01P 1.376(6) . ?
C01N C01Q 1.379(5) . ?
C01N C01W 1.492(5) . ?
C01R C01U 1.389(5) . ?
C01T C01V 1.395(5) . ?
C01Z C020 1.365(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00I S001 C00L 95.66(15) . . ?
C01W O1 C021 116.8(5) . . ?
C00L S002 C00E 95.64(14) . . ?
C01S O2 C022 116.7(4) . . ?
C00V S003 C00S 95.83(15) . . ?
C00R S004 C00S 95.53(15) . . ?
C013 O005 C01X 116.1(3) . . ?
C01I O006 C01Y 115.9(3) . . ?
C00F C009 C00B 122.0(2) . . ?
C01A C009 C00B 121.5(3) . . ?
C01A C009 C00F 116.5(3) . . ?
C00P C00A C00I 121.2(3) . . ?
C00P C00A C014 118.6(3) . . ?
C014 C00A C00I 120.2(3) . . ?
C00M C00B C009 121.4(3) . . ?
C00M C00B C019 116.4(3) . . ?
C019 C00B C009 122.1(3) . . ?
C00J C00C C00E 121.3(3) . . ?
C00Z C00C C00E 121.1(3) . . ?
C00Z C00C C00J 117.5(3) . . ?
C00O C00D C00K 120.9(3) . . ?
C00O C00D C00U 117.6(3) . . ?
C00U C00D C00K 121.5(3) . . ?
C00C C00E S002 114.8(2) . . ?
C00I C00E S002 116.8(2) . . ?
C00I C00E C00C 128.4(2) . . ?
C00J C00F C009 122.2(3) . . ?
C00W C00G C013 122.7(3) . . ?
C01H C00G C00W 118.3(3) . . ?
C01H C00G C013 119.1(3) . . ?
C00T C00H C012 121.3(3) . . ?
C00T C00H C01M 117.7(3) . . ?
C01M C00H C012 120.9(3) . . ?
C00A C00I S001 115.1(2) . . ?
C00E C00I S001 117.4(2) . . ?
C00E C00I C00A 127.4(3) . . ?
C00F C00J C00C 121.0(3) . . ?
C01D C00K C00D 121.0(3) . . ?
C01D C00K C01L 119.0(3) . . ?
C01L C00K C00D 120.0(3) . . ?
S002 C00L S001 113.28(16) . . ?
C00S C00L S001 122.6(3) . . ?
C00S C00L S002 124.2(3) . . ?
C00W C00M C00B 121.9(3) . . ?
C00D C00O C00P 121.8(3) . . ?
C00A C00P C00O 120.2(3) . . ?
C016 C00Q C00V 120.5(3) . . ?
C01K C00Q C00V 121.3(3) . . ?
C01K C00Q C016 118.1(3) . . ?
C00V C00R S004 117.2(2) . . ?
C00V C00R C00Y 127.7(3) . . ?
C00Y C00R S004 115.0(2) . . ?
S003 C00S S004 113.72(17) . . ?
C00L C00S S003 122.5(3) . . ?
C00L C00S S004 123.7(3) . . ?
C015 C00T C00H 121.6(3) . . ?
C014 C00U C00D 120.7(3) . . ?
C00Q C00V S003 114.3(2) . . ?
C00R C00V S003 117.5(2) . . ?
C00R C00V C00Q 128.2(3) . . ?
C00M C00W C00G 120.2(3) . . ?
C01B C00X C018 122.3(3) . . ?
C01B C00X C01G 117.6(3) . . ?
C01G C00X C018 120.1(3) . . ?
C015 C00Y C00R 121.5(3) . . ?
C01O C00Y C00R 120.4(3) . . ?
C01O C00Y C015 118.0(3) . . ?
C01A C00Z C00C 121.2(3) . . ?
C01C C010 C01I 122.1(3) . . ?
C01T C010 C01C 119.5(3) . . ?
C01T C010 C01I 118.4(3) . . ?
C01F C012 C00H 121.1(3) . . ?
C01F C012 C01V 118.5(3) . . ?
C01V C012 C00H 120.5(3) . . ?
O005 C013 C00G 114.6(3) . . ?
O008 C013 O005 121.4(3) . . ?
O008 C013 C00G 124.0(3) . . ?
C00U C014 C00A 121.1(3) . . ?
C00T C015 C00Y 120.4(3) . . ?
C01B C016 C00Q 120.9(3) . . ?
C01R C018 C00X 120.5(3) . . ?
C01Z C018 C00X 121.7(3) . . ?
C01Z C018 C01R 117.8(3) . . ?
C01H C019 C00B 121.7(3) . . ?
C00Z C01A C009 121.5(3) . . ?
C016 C01B C00X 121.0(3) . . ?
C010 C01C C01F 119.8(3) . . ?
C00K C01D C01P 120.5(3) . . ?
C012 C01F C01C 121.4(3) . . ?
C01K C01G C00X 121.3(3) . . ?
C019 C01H C00G 121.5(3) . . ?
O006 C01I C010 112.5(3) . . ?
O007 C01I O006 123.4(3) . . ?
O007 C01I C010 124.0(4) . . ?
C01U C01J C01S 122.8(4) . . ?
C020 C01J C01S 118.9(3) . . ?
C020 C01J C01U 118.4(4) . . ?
C01G C01K C00Q 121.0(3) . . ?
C01Q C01L C00K 119.9(3) . . ?
C01O C01M C00H 120.5(3) . . ?
C01P C01N C01Q 119.4(3) . . ?
C01P C01N C01W 122.2(4) . . ?
C01Q C01N C01W 118.4(4) . . ?
C00Y C01O C01M 121.7(3) . . ?
C01N C01P C01D 120.3(3) . . ?
C01N C01Q C01L 120.8(3) . . ?
C01U C01R C018 120.3(3) . . ?
O2 C01S C01J 113.0(3) . . ?
O00N C01S O2 122.1(4) . . ?
O00N C01S C01J 124.8(4) . . ?
C010 C01T C01V 120.3(4) . . ?
C01J C01U C01R 120.4(4) . . ?
C012 C01V C01T 120.5(4) . . ?
O1 C01W C01N 112.7(4) . . ?
O01E C01W O1 123.7(4) . . ?
O01E C01W C01N 123.6(5) . . ?
C020 C01Z C018 121.7(4) . . ?
C01J C020 C01Z 121.5(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.823 0.500 0.000 565.5 111.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id NZ1014
_olex2_submission_special_instructions 'No special instructions were received'
