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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2d-co
_database_code_depnum_ccdc_archive 'CCDC 1864223'
_audit_update_record             
;
2018-11-15 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-04
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5565)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            
'[Co4 Cl (C40 H44 S4 O4) (C16 H9 N3 O4)2](CH3)4N '
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C144 H124 Cl2 Co8 N12 O24 S8)'
_chemical_formula_sum            'C72 H62 Cl Co4 N6 O12 S4'
_chemical_formula_weight         1602.68
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'

_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      tetragonal
_space_group_IT_number           90
_space_group_name_H-M_alt        'P 4 21 2'
_space_group_name_Hall           'P 4ab 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   20.549(3)
_cell_length_b                   20.549(3)
_cell_length_c                   15.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6667(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6859
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      33.57
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.887
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1642
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17571
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        33.905
_diffrn_reflns_theta_max         33.905
_diffrn_reflns_theta_min         2.798
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.626
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                901
_reflns_number_total             1322
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1322
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      0.981
_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)+16.9089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(2)
 0.15(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C14, C1, C2, C6, O0AA, C3, C5, S1, Co1, C4, O1AA, Cl1, C7, C11, C8, C9, C10,
 C12, O3, C13, C17, C16, C15, C18, N1, N2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: H1(0.5)
5.a Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C16(H16), C17(H17), N1(H1)
5.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C12(C13,C14,C15,C16,C17)
;
_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
C1 C 0.5322(13) 0.1332(9) 0.5669(9) 0.111(11) Uani 1 1 d . U . . .
C2 C 0.5933(10) 0.1317(8) 0.6048(14) 0.124(10) Uani 1 1 d G U . . .
C3 C 0.6036(8) 0.1640(10) 0.6809(13) 0.141(11) Uani 1 1 d G U . . .
H3 H 0.645353 0.163032 0.706827 0.170 Uiso 1 1 calc R . . . .
C4 C 0.5530(13) 0.1979(9) 0.7192(9) 0.174(15) Uani 1 1 d G U . . .
C5 C 0.4919(10) 0.1994(9) 0.6813(14) 0.172(15) Uani 1 1 d G U . . .
H5 H 0.457290 0.222473 0.707452 0.207 Uiso 1 1 calc R . . . .
C6 C 0.4815(8) 0.1670(11) 0.6052(14) 0.164(13) Uani 1 1 d G U . . .
C7 C 0.554(3) 0.231(3) 0.803(3) 0.29(2) Uani 1 1 d . U . A 1
C8 C 0.497(3) 0.229(2) 0.861(2) 0.41(3) Uani 1 1 d . U . A 1
H8A H 0.507319 0.254013 0.912564 0.609 Uiso 1 1 calc R . . A 1
H8B H 0.459694 0.248918 0.832646 0.609 Uiso 1 1 calc R . . A 1
H8C H 0.487676 0.184191 0.875661 0.609 Uiso 1 1 calc R . . A 1
C9 C 0.618(2) 0.205(2) 0.8603(19) 0.34(2) Uani 1 1 d . U . A 1
H9A H 0.657456 0.205877 0.824831 0.515 Uiso 1 1 calc R . . A 1
H9B H 0.624736 0.234326 0.909023 0.515 Uiso 1 1 calc R . . A 1
H9C H 0.610111 0.161085 0.880308 0.515 Uiso 1 1 calc R . . A 1
C10 C 0.574(2) 0.303(2) 0.790(3) 0.40(3) Uani 1 1 d . U . A 1
H10A H 0.611622 0.305447 0.752411 0.603 Uiso 1 1 calc R . . A 1
H10B H 0.537514 0.327176 0.765487 0.603 Uiso 1 1 calc R . . A 1
H10C H 0.585367 0.322489 0.845217 0.603 Uiso 1 1 calc R . . A 1
C11 C 0.5455(18) 0.167(2) 0.319(2) 0.141(16) Uani 1 1 d . U . . .
C12 C 0.5574(11) 0.2112(7) 0.2477(9) 0.113(10) Uani 1 1 d . U . . .
C13 C 0.5114(6) 0.2554(10) 0.2186(11) 0.112(10) Uani 1 1 d G U . . .
H13 H 0.469082 0.256219 0.242899 0.135 Uiso 1 1 calc R . . . .
C14 C 0.5272(9) 0.2984(8) 0.1538(12) 0.147(12) Uani 1 1 d G U . . .
H14 H 0.495703 0.328582 0.133844 0.176 Uiso 1 1 calc R . . . .
C15 C 0.5890(11) 0.2972(8) 0.1182(9) 0.112(11) Uani 1 1 d G U . . .
C16 C 0.6351(7) 0.2530(10) 0.1474(11) 0.140(12) Uani 1 1 d G U . . .
H16 H 0.677333 0.252142 0.123028 0.168 Uiso 1 1 calc R . . . .
C17 C 0.6192(9) 0.2100(8) 0.2121(12) 0.109(10) Uani 1 1 d G U . . .
H17 H 0.650713 0.179778 0.232084 0.131 Uiso 1 1 calc R . . . .
C18 C 0.6044(15) 0.3493(17) 0.0547(18) 0.121(10) Uani 1 1 d . U . . .
N1 N 0.5694(13) 0.4019(14) 0.0348(16) 0.200(13) Uani 1 1 d . U . . .
H1 H 0.534311 0.415776 0.061292 0.240 Uiso 0.5 1 calc R . . . .
N2 N 0.6548(13) 0.3452(13) 0.000000 0.126(12) Uani 1 2 d S TU P . .
O0AA O 0.5330(8) 0.0964(8) 0.4905(8) 0.125(6) Uani 1 1 d . U . . .
O1AA O 0.5905(8) 0.1309(8) 0.3400(9) 0.095(6) Uani 1 1 d . U . . .
O3 O 0.4896(9) 0.1634(8) 0.3444(10) 0.109(7) Uani 1 1 d . U . . .
S1 S 0.4082(4) 0.1642(4) 0.5537(4) 0.142(3) Uani 1 1 d . U . . .
Cl1 Cl 0.500000 0.000000 0.3435(6) 0.117(5) Uani 1 4 d S TU P . .
Co1 Co 0.5970(2) 0.05566(19) 0.4220(2) 0.0991(15) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 O0AA 1.424(17) . ?
C2 C3 1.3900 . ?
C2 S1 1.857(14) 4 ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.50(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 S1 1.714(15) . ?
C7 C8 1.48(6) . ?
C7 C9 1.68(5) . ?
C7 C10 1.54(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.47(4) . ?
C11 O1AA 1.23(3) . ?
C11 O3 1.22(3) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 C18 1.50(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C18 N1 1.34(3) . ?
C18 N2 1.35(3) . ?
N1 N1 1.38(4) 8_665 ?
N1 H1 0.8800 . ?
O0AA Co1 1.897(17) . ?
O0AA Co1 2.118(15) 3_545 ?
O1AA Co1 2.020(16) . ?
O3 Co1 2.06(2) 3_545 ?
S1 Co1 2.605(7) 3_545 ?
Cl1 Co1 2.611(6) 4 ?
Cl1 Co1 2.611(6) 2_655 ?
Cl1 Co1 2.611(6) . ?
Cl1 Co1 2.611(6) 3_545 ?

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
C2 C1 C6 120.0 . . ?
C2 C1 O0AA 110(2) . . ?
C6 C1 O0AA 130(2) . . ?
C1 C2 S1 122.1(16) . 4 ?
C3 C2 C1 120.0 . . ?
C3 C2 S1 117.8(16) . 4 ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 127(3) . . ?
C5 C4 C7 113(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 S1 115.9(18) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 S1 124.1(18) . . ?
C4 C7 C9 110(4) . . ?
C4 C7 C10 109(5) . . ?
C8 C7 C4 121(5) . . ?
C8 C7 C9 106(5) . . ?
C8 C7 C10 108(5) . . ?
C10 C7 C9 100(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1AA C11 C12 117(3) . . ?
O3 C11 C12 116(3) . . ?
O3 C11 O1AA 126(4) . . ?
C13 C12 C11 123(2) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C11 117(2) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 C18 117(2) . . ?
C16 C15 C18 123(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
N1 C18 C15 128(3) . . ?
N1 C18 N2 108(4) . . ?
N2 C18 C15 123(3) . . ?
C18 N1 N1 107.6(18) . 8_665 ?
C18 N1 H1 126.2 . . ?
N1 N1 H1 126.2 8_665 . ?
C18 N2 C18 108(5) 8_665 . ?
C1 O0AA Co1 136.5(16) . . ?
C1 O0AA Co1 114.8(15) . 3_545 ?
Co1 O0AA Co1 107.9(7) . 3_545 ?
C11 O1AA Co1 133(3) . . ?
C11 O3 Co1 131(3) . 3_545 ?
C2 S1 Co1 93.2(12) 3_545 3_545 ?
C6 S1 C2 102(2) . 3_545 ?
C6 S1 Co1 98.4(10) . 3_545 ?
Co1 Cl1 Co1 76.98(17) 2_655 4 ?
Co1 Cl1 Co1 123.3(4) 3_545 4 ?
Co1 Cl1 Co1 76.98(17) 3_545 . ?
Co1 Cl1 Co1 76.99(17) 4 . ?
Co1 Cl1 Co1 76.98(17) 3_545 2_655 ?
Co1 Cl1 Co1 123.3(4) 2_655 . ?
O0AA Co1 O0AA 94.9(9) . 4 ?
O0AA Co1 O1AA 88.9(6) . . ?
O0AA Co1 O3 177.7(7) . 4 ?
O0AA Co1 S1 77.7(5) . 4 ?
O0AA Co1 S1 80.8(5) 4 4 ?
O0AA Co1 Cl1 86.2(5) . . ?
O0AA Co1 Cl1 82.0(5) 4 . ?
O1AA Co1 O0AA 169.9(6) . 4 ?
O1AA Co1 O3 90.5(7) . 4 ?
O1AA Co1 S1 109.2(5) . 4 ?
O1AA Co1 Cl1 88.9(5) . . ?
O3 Co1 O0AA 85.3(6) 4 4 ?
O3 Co1 S1 104.7(5) 4 4 ?
O3 Co1 Cl1 91.5(5) 4 . ?
S1 Co1 Cl1 155.3(3) 4 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 S1 C2 92.3(16) . . . 3_545 ?
C1 C6 S1 Co1 -2.8(10) . . . 3_545 ?
C1 O0AA Co1 O0AA 87(2) . . . 4 ?
C1 O0AA Co1 O1AA -102.6(19) . . . . ?
C1 O0AA Co1 S1 7.3(18) . . . 4 ?
C1 O0AA Co1 Cl1 168.5(19) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 S1 -178.9(14) . . . . ?
C2 C1 O0AA Co1 -9(2) . . . . ?
C2 C1 O0AA Co1 -177.6(8) . . . 3_545 ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C7 176(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C7 C8 -141(5) . . . . ?
C3 C4 C7 C9 -17(6) . . . . ?
C3 C4 C7 C10 92(5) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 S1 178.8(16) . . . . ?
C5 C4 C7 C8 35(6) . . . . ?
C5 C4 C7 C9 159(3) . . . . ?
C5 C4 C7 C10 -92(5) . . . . ?
C5 C6 S1 C2 -86.5(15) . . . 3_545 ?
C5 C6 S1 Co1 178.4(9) . . . 3_545 ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C2 S1 -176.1(13) . . . 4 ?
C6 C1 O0AA Co1 3(2) . . . 3_545 ?
C6 C1 O0AA Co1 171.4(11) . . . . ?
C7 C4 C5 C6 -176(3) . . . . ?
C11 C12 C13 C14 176(2) . . . . ?
C11 C12 C17 C16 -177(2) . . . . ?
C12 C11 O1AA Co1 -171.7(14) . . . . ?
C12 C11 O3 Co1 165.0(16) . . . 3_545 ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 -174.2(18) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C18 N1 9(4) . . . . ?
C14 C15 C18 N2 -162.8(19) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C15 C18 N1 N1 -172(3) . . . 8_665 ?
C15 C18 N2 C18 173(3) . . . 8_665 ?
C16 C15 C18 N1 -165(3) . . . . ?
C16 C15 C18 N2 23(3) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C18 C15 C16 C17 173.8(19) . . . . ?
N1 C18 N2 C18 0(2) . . . 8_665 ?
N2 C18 N1 N1 1(5) . . . 8_665 ?
O0AA C1 C2 C3 -179.4(16) . . . . ?
O0AA C1 C2 S1 4.5(15) . . . 4 ?
O0AA C1 C6 C5 179(2) . . . . ?
O0AA C1 C6 S1 0.5(18) . . . . ?
O1AA C11 C12 C13 -179(2) . . . . ?
O1AA C11 C12 C17 -2(4) . . . . ?
O1AA C11 O3 Co1 -4(6) . . . 3_545 ?
O3 C11 C12 C13 11(4) . . . . ?
O3 C11 C12 C17 -173(3) . . . . ?
O3 C11 O1AA Co1 -2(6) . . . . ?
S1 C2 C3 C4 176.3(13) 4 . . . ?
Co1 O0AA Co1 O0AA -104.3(6) 3_545 . . 4 ?
Co1 O0AA Co1 O1AA 66.3(8) 3_545 . . . ?
Co1 O0AA Co1 S1 176.2(7) 3_545 . . 4 ?
Co1 O0AA Co1 Cl1 -22.7(6) 3_545 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(2)
2 0.15(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1D-Fe
_database_code_depnum_ccdc_archive 'CCDC 1864224'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H74 Cl Fe4 N7 O12 S4'

# Counter ion (CH3)4N+ is included by 
# charge balance.
_chemical_formula_weight         1664.51

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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   11.5257(2)
_cell_length_b                   21.7684(4)
_cell_length_c                   20.6414(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.7150(10)
_cell_angle_gamma                90
_cell_volume                     5173.03(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9682
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      58.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    5.794
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3961
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65493
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.952
_diffrn_reflns_theta_max         59.050
_diffrn_reflns_theta_full        59.050
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7646
_reflns_number_gt                5812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+7.1862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7646
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.48595(7) 0.250000 0.22667(4) 0.0231(2) Uani 1 2 d S T P . .
Fe2 Fe 0.66555(4) 0.35617(3) 0.17555(2) 0.02336(16) Uani 1 1 d . . . . .
Fe3 Fe 0.84862(6) 0.250000 0.13051(4) 0.0220(2) Uani 1 2 d S T P . .
S1 S 0.28343(10) 0.250000 0.16634(6) 0.0246(3) Uani 1 2 d S T P . .
S2 S 0.58035(7) 0.42703(4) 0.08182(4) 0.0235(2) Uani 1 1 d . . . . .
S3 S 0.88590(10) 0.250000 0.00657(6) 0.0248(3) Uani 1 2 d S T P . .
Cl1 Cl 0.71757(10) 0.250000 0.23225(6) 0.0284(3) Uani 1 2 d S T P . .
O1 O 0.50711(19) 0.31709(11) 0.15742(11) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.73385(19) 0.31637(11) 0.09602(10) 0.0248(6) Uani 1 1 d . . . . .
O3 O 0.4848(2) 0.31691(12) 0.29818(11) 0.0335(6) Uani 1 1 d . . . . .
O4 O 0.6096(2) 0.38698(12) 0.26226(12) 0.0349(6) Uani 1 1 d . . . . .
O5 O 1.0467(2) 0.68180(11) 0.82802(12) 0.0301(6) Uani 1 1 d . . . . .
O6 O 1.1735(2) 0.60996(12) 0.79769(12) 0.0329(6) Uani 1 1 d . . . . .
N1 N 0.7378(3) 0.49435(17) 0.57712(15) 0.0407(9) Uani 1 1 d . . . . .
N2 N 0.5673(3) 0.46674(16) 0.60873(14) 0.0386(9) Uani 1 1 d . . . . .
H2 H 0.497125 0.450669 0.607521 0.046 Uiso 1 1 calc R U . . .
N3 N 0.6173(3) 0.49635(16) 0.66077(14) 0.0373(8) Uani 1 1 d . . . . .
C1 C 0.4248(3) 0.33898(16) 0.11755(16) 0.0227(8) Uani 1 1 d . . . . .
C2 C 0.3125(3) 0.31266(16) 0.11410(16) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.2269(3) 0.33413(17) 0.07065(17) 0.0273(9) Uani 1 1 d . . . . .
H3 H 0.152470 0.315315 0.069811 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2459(3) 0.38254(17) 0.02793(18) 0.0289(9) Uani 1 1 d . . . . .
C5 C 0.3559(3) 0.40976(17) 0.03241(17) 0.0266(8) Uani 1 1 d . . . . .
H5 H 0.371762 0.443318 0.004779 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4430(3) 0.38900(16) 0.07636(16) 0.0214(8) Uani 1 1 d . . . . .
C7 C 0.1484(3) 0.40314(19) -0.0196(2) 0.0422(11) Uani 1 1 d . . . . .
C8 C 0.1170(4) 0.3508(2) -0.0668(2) 0.0564(13) Uani 1 1 d . . . . .
H8A H 0.054271 0.364103 -0.097310 0.085 Uiso 1 1 calc R U . . .
H8B H 0.185325 0.339762 -0.090840 0.085 Uiso 1 1 calc R U . . .
H8C H 0.091404 0.314980 -0.042493 0.085 Uiso 1 1 calc R U . . .
C9 C 0.0412(3) 0.4186(2) 0.0187(2) 0.0543(13) Uani 1 1 d . . . . .
H9A H -0.022208 0.431927 -0.011368 0.081 Uiso 1 1 calc R U . . .
H9B H 0.016973 0.382090 0.042308 0.081 Uiso 1 1 calc R U . . .
H9C H 0.060431 0.451679 0.049576 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1830(4) 0.4598(2) -0.0587(3) 0.0667(16) Uani 1 1 d . . . . .
H10A H 0.118325 0.471664 -0.088614 0.100 Uiso 1 1 calc R U . . .
H10B H 0.201713 0.493885 -0.028975 0.100 Uiso 1 1 calc R U . . .
H10C H 0.251127 0.450006 -0.083435 0.100 Uiso 1 1 calc R U . . .
C11 C 0.7293(3) 0.33947(15) 0.03655(16) 0.0207(8) Uani 1 1 d . . . . .
C12 C 0.6592(3) 0.39050(16) 0.02020(16) 0.0228(8) Uani 1 1 d . . . . .
C13 C 0.6550(3) 0.41402(17) -0.04247(17) 0.0273(9) Uani 1 1 d . . . . .
H13 H 0.607451 0.448782 -0.052046 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7178(3) 0.38865(18) -0.09153(17) 0.0322(9) Uani 1 1 d . . . . .
C15 C 0.7870(3) 0.33734(16) -0.07463(16) 0.0257(8) Uani 1 1 d . . . . .
H15 H 0.831034 0.318515 -0.106925 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7929(3) 0.31347(15) -0.01254(16) 0.0210(8) Uani 1 1 d . . . . .
C17 C 0.7177(4) 0.4150(2) -0.16049(18) 0.0463(12) Uani 1 1 d . . . . .
C18 C 0.6301(4) 0.4669(2) -0.1692(2) 0.0565(13) Uani 1 1 d . . . . .
H18A H 0.552281 0.451493 -0.160940 0.085 Uiso 1 1 calc R U . . .
H18B H 0.650481 0.500078 -0.138702 0.085 Uiso 1 1 calc R U . . .
H18C H 0.630989 0.482559 -0.213726 0.085 Uiso 1 1 calc R U . . .
C19 C 0.6809(7) 0.3650(3) -0.2103(2) 0.101(2) Uani 1 1 d . . . . .
H19A H 0.735258 0.330394 -0.206378 0.151 Uiso 1 1 calc R U . . .
H19B H 0.602410 0.350654 -0.201876 0.151 Uiso 1 1 calc R U . . .
H19C H 0.681698 0.382046 -0.254178 0.151 Uiso 1 1 calc R U . . .
C20 C 0.8387(4) 0.4381(3) -0.1732(3) 0.090(2) Uani 1 1 d . . . . .
H20A H 0.894404 0.404281 -0.167388 0.136 Uiso 1 1 calc R U . . .
H20B H 0.840204 0.453659 -0.217661 0.136 Uiso 1 1 calc R U . . .
H20C H 0.859696 0.471178 -0.142638 0.136 Uiso 1 1 calc R U . . .
C21 C 0.5523(3) 0.36210(18) 0.30545(18) 0.0296(9) Uani 1 1 d . . . . .
C22 C 0.5706(3) 0.38839(18) 0.37221(17) 0.0301(9) Uani 1 1 d . . . . .
C23 C 0.4945(3) 0.3780(2) 0.42042(18) 0.0405(11) Uani 1 1 d . . . . .
H23 H 0.427815 0.353161 0.411805 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5143(4) 0.4038(2) 0.48175(18) 0.0440(11) Uani 1 1 d . . . . .
H24 H 0.459491 0.397690 0.514087 0.053 Uiso 1 1 calc R U . . .
C25 C 0.6127(3) 0.4379(2) 0.49583(18) 0.0375(10) Uani 1 1 d . . . . .
C26 C 0.6902(4) 0.4480(2) 0.44719(19) 0.0507(13) Uani 1 1 d . . . . .
H26 H 0.758413 0.471590 0.456193 0.061 Uiso 1 1 calc R U . . .
C27 C 0.6684(3) 0.4242(2) 0.38649(19) 0.0452(11) Uani 1 1 d . . . . .
H27 H 0.721033 0.432345 0.353487 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6378(3) 0.4653(2) 0.56017(18) 0.0389(10) Uani 1 1 d . . . . .
C29 C 0.7189(3) 0.51208(19) 0.63965(17) 0.0352(10) Uani 1 1 d . . . . .
C30 C 0.8086(3) 0.54434(18) 0.67962(17) 0.0318(9) Uani 1 1 d . . . . .
C31 C 0.9249(3) 0.5346(2) 0.66977(19) 0.0410(11) Uani 1 1 d . . . . .
H31 H 0.946919 0.508636 0.635465 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0097(3) 0.56243(19) 0.70944(19) 0.0386(10) Uani 1 1 d . . . . .
H32 H 1.089311 0.554244 0.702995 0.046 Uiso 1 1 calc R U . . .
C33 C 0.9801(3) 0.60167(17) 0.75796(17) 0.0276(9) Uani 1 1 d . . . . .
C34 C 0.8640(3) 0.61289(18) 0.76769(17) 0.0316(9) Uani 1 1 d . . . . .
H34 H 0.842782 0.640474 0.800785 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7779(3) 0.58378(18) 0.72898(18) 0.0344(10) Uani 1 1 d . . . . .
H35 H 0.698265 0.590916 0.736352 0.041 Uiso 1 1 calc R U . . .
C36 C 1.0741(3) 0.63370(18) 0.79854(17) 0.0278(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 2.066(2) . ?
Fe1 O1 2.066(2) 4_565 ?
Fe1 O3 2.074(2) . ?
Fe1 O3 2.074(2) 4_565 ?
Fe1 S1 2.5930(14) . ?
Fe1 Cl1 2.6666(14) . ?
Fe2 O1 2.033(2) . ?
Fe2 O4 2.044(2) . ?
Fe2 O2 2.046(2) . ?
Fe2 O6 2.048(2) 3_766 ?
Fe2 S2 2.6281(10) . ?
Fe2 Cl1 2.6465(8) . ?
Fe3 O2 2.063(2) . ?
Fe3 O2 2.063(2) 4_565 ?
Fe3 O5 2.072(2) 3_766 ?
Fe3 O5 2.072(2) 2_746 ?
Fe3 S3 2.6140(14) . ?
Fe3 Cl1 2.6443(14) . ?
S1 C2 1.780(4) 4_565 ?
S1 C2 1.780(4) . ?
S2 C6 1.785(3) . ?
S2 C12 1.785(3) . ?
S3 C16 1.782(3) 4_565 ?
S3 C16 1.782(3) . ?
O1 C1 1.316(4) . ?
O2 C11 1.325(4) . ?
O3 C21 1.259(4) . ?
O4 C21 1.257(4) . ?
O5 C36 1.259(4) . ?
O6 C36 1.257(4) . ?
N1 C28 1.347(5) . ?
N1 C29 1.374(5) . ?
N2 C28 1.320(5) . ?
N2 N3 1.358(4) . ?
N2 H2 0.8800 . ?
N3 C29 1.314(5) . ?
C1 C6 1.403(5) . ?
C1 C2 1.414(5) . ?
C2 C3 1.383(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 C7 1.524(5) . ?
C5 C6 1.396(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.532(6) . ?
C7 C9 1.535(6) . ?
C7 C10 1.538(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.398(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.390(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(5) . ?
C14 C17 1.535(5) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.519(6) . ?
C17 C20 1.517(7) . ?
C17 C19 1.544(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.498(5) . ?
C22 C23 1.376(5) . ?
C22 C27 1.391(5) . ?
C23 C24 1.393(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 C28 1.472(5) . ?
C26 C27 1.368(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.470(5) . ?
C30 C31 1.382(5) . ?
C30 C35 1.391(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C36 1.509(5) . ?
C34 C35 1.396(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O1 89.97(13) . 4_565 ?
O1 Fe1 O3 90.05(10) . . ?
O1 Fe1 O3 173.55(10) 4_565 . ?
O1 Fe1 O3 173.55(10) . 4_565 ?
O1 Fe1 O3 90.05(10) 4_565 4_565 ?
O3 Fe1 O3 89.21(14) . 4_565 ?
O1 Fe1 S1 78.51(7) . . ?
O1 Fe1 S1 78.51(7) 4_565 . ?
O3 Fe1 S1 107.80(7) . . ?
O3 Fe1 S1 107.80(7) 4_565 . ?
O1 Fe1 Cl1 83.06(7) . . ?
O1 Fe1 Cl1 83.06(7) 4_565 . ?
O3 Fe1 Cl1 90.54(7) . . ?
O3 Fe1 Cl1 90.54(7) 4_565 . ?
S1 Fe1 Cl1 153.81(5) . . ?
O1 Fe2 O4 88.90(10) . . ?
O1 Fe2 O2 92.95(9) . . ?
O4 Fe2 O2 172.15(10) . . ?
O1 Fe2 O6 174.07(10) . 3_766 ?
O4 Fe2 O6 88.00(10) . 3_766 ?
O2 Fe2 O6 89.47(9) . 3_766 ?
O1 Fe2 S2 78.99(7) . . ?
O4 Fe2 S2 109.24(8) . . ?
O2 Fe2 S2 78.61(7) . . ?
O6 Fe2 S2 106.82(8) 3_766 . ?
O1 Fe2 Cl1 84.19(7) . . ?
O4 Fe2 Cl1 88.49(8) . . ?
O2 Fe2 Cl1 84.11(7) . . ?
O6 Fe2 Cl1 90.67(8) 3_766 . ?
S2 Fe2 Cl1 155.10(4) . . ?
O2 Fe3 O2 88.92(13) . 4_565 ?
O2 Fe3 O5 89.55(9) . 3_766 ?
O2 Fe3 O5 174.64(10) 4_565 3_766 ?
O2 Fe3 O5 174.64(10) . 2_746 ?
O2 Fe3 O5 89.55(9) 4_565 2_746 ?
O5 Fe3 O5 91.52(14) 3_766 2_746 ?
O2 Fe3 S3 78.15(7) . . ?
O2 Fe3 S3 78.15(7) 4_565 . ?
O5 Fe3 S3 106.54(7) 3_766 . ?
O5 Fe3 S3 106.54(7) 2_746 . ?
O2 Fe3 Cl1 83.86(7) . . ?
O2 Fe3 Cl1 83.86(7) 4_565 . ?
O5 Fe3 Cl1 90.87(7) 3_766 . ?
O5 Fe3 Cl1 90.87(7) 2_746 . ?
S3 Fe3 Cl1 154.66(5) . . ?
C2 S1 C2 100.0(2) 4_565 . ?
C2 S1 Fe1 95.73(11) 4_565 . ?
C2 S1 Fe1 95.73(11) . . ?
C6 S2 C12 103.19(15) . . ?
C6 S2 Fe2 94.22(11) . . ?
C12 S2 Fe2 94.47(11) . . ?
C16 S3 C16 101.7(2) 4_565 . ?
C16 S3 Fe3 95.26(11) 4_565 . ?
C16 S3 Fe3 95.26(11) . . ?
Fe3 Cl1 Fe2 76.98(3) . . ?
Fe3 Cl1 Fe2 76.98(3) . 4_565 ?
Fe2 Cl1 Fe2 121.68(5) . 4_565 ?
Fe3 Cl1 Fe1 125.03(5) . . ?
Fe2 Cl1 Fe1 77.03(3) . . ?
Fe2 Cl1 Fe1 77.03(3) 4_565 . ?
C1 O1 Fe2 125.4(2) . . ?
C1 O1 Fe1 125.7(2) . . ?
Fe2 O1 Fe1 107.62(10) . . ?
C11 O2 Fe2 125.6(2) . . ?
C11 O2 Fe3 125.6(2) . . ?
Fe2 O2 Fe3 106.52(10) . . ?
C21 O3 Fe1 127.5(2) . . ?
C21 O4 Fe2 132.7(2) . . ?
C36 O5 Fe3 129.9(2) . 3_766 ?
C36 O6 Fe2 131.5(2) . 3_766 ?
C28 N1 C29 101.8(3) . . ?
C28 N2 N3 111.0(3) . . ?
C28 N2 H2 124.5 . . ?
N3 N2 H2 124.5 . . ?
C29 N3 N2 102.3(3) . . ?
O1 C1 C6 122.4(3) . . ?
O1 C1 C2 121.1(3) . . ?
C6 C1 C2 116.5(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 S1 120.2(3) . . ?
C1 C2 S1 118.6(3) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C7 119.6(3) . . ?
C5 C4 C7 123.8(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 S2 119.9(3) . . ?
C1 C6 S2 118.6(2) . . ?
C4 C7 C8 109.6(3) . . ?
C4 C7 C9 108.7(3) . . ?
C8 C7 C9 108.6(3) . . ?
C4 C7 C10 111.8(3) . . ?
C8 C7 C10 108.8(4) . . ?
C9 C7 C10 109.3(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C16 121.2(3) . . ?
O2 C11 C12 121.3(3) . . ?
C16 C11 C12 117.5(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 S2 120.2(3) . . ?
C11 C12 S2 119.2(3) . . ?
C14 C13 C12 122.5(3) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 116.4(3) . . ?
C13 C14 C17 123.4(3) . . ?
C15 C14 C17 120.2(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C11 121.0(3) . . ?
C15 C16 S3 120.0(3) . . ?
C11 C16 S3 119.0(3) . . ?
C18 C17 C20 110.2(4) . . ?
C18 C17 C14 111.1(3) . . ?
C20 C17 C14 108.9(3) . . ?
C18 C17 C19 106.6(4) . . ?
C20 C17 C19 110.1(5) . . ?
C14 C17 C19 110.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 126.5(3) . . ?
O3 C21 C22 117.9(3) . . ?
O4 C21 C22 115.6(3) . . ?
C23 C22 C27 118.5(3) . . ?
C23 C22 C21 122.4(3) . . ?
C27 C22 C21 119.1(3) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 C28 122.3(4) . . ?
C26 C25 C28 118.8(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
N2 C28 N1 110.0(3) . . ?
N2 C28 C25 126.4(3) . . ?
N1 C28 C25 123.6(3) . . ?
N3 C29 N1 114.9(3) . . ?
N3 C29 C30 123.5(3) . . ?
N1 C29 C30 121.5(3) . . ?
C31 C30 C35 119.0(3) . . ?
C31 C30 C29 120.4(3) . . ?
C35 C30 C29 120.6(3) . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.7(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 C36 119.7(3) . . ?
C34 C33 C36 120.8(3) . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
O6 C36 O5 126.8(3) . . ?
O6 C36 C33 115.7(3) . . ?
O5 C36 C33 117.5(3) . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.062

# start Validation Reply Form
_vrf_THETM01_1D-Fe               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystal diffracted poorly at low resolution. Even a large 
crystal did not diffract well.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_1D-Co
_database_code_depnum_ccdc_archive 'CCDC 1864225'
_audit_update_record             
;
2018-08-28 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
'[Co4 Cl (C40 H44 S4 O4) (C16 H9 N3 O4)2](CH3)4N '
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H74 Cl Co4 N7 O12 S4'
# Counter ion (CH3)4N+ is included by 
# charge balance.
_chemical_formula_weight         1676.83

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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   11.5232(2)
_cell_length_b                   21.9302(4)
_cell_length_c                   20.4472(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.0370(10)
_cell_angle_gamma                90
_cell_volume                     5159.88(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      36.52

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    6.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4518
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39686
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.841
_diffrn_reflns_theta_max         49.553
_diffrn_reflns_theta_full        49.554
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5382
_reflns_number_gt                4355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+9.7501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5382
_refine_ls_number_parameters     460
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34648(7) 0.750000 0.13149(4) 0.0196(3) Uani 1 2 d S T P . .
Co3 Co -0.01194(8) 0.750000 0.22591(4) 0.0214(3) Uani 1 2 d S T P . .
Co2 Co 0.16535(5) 0.64593(3) 0.17593(3) 0.02099(19) Uani 1 1 d . . . . .
S3 S -0.21355(12) 0.750000 0.16903(7) 0.0221(4) Uani 1 2 d S T P . .
Cl1 Cl 0.21874(12) 0.750000 0.23478(7) 0.0270(4) Uani 1 2 d S T P . .
S1 S 0.38818(12) 0.750000 0.01030(7) 0.0219(4) Uani 1 2 d S T P . .
S2 S 0.08300(8) 0.57444(5) 0.08487(5) 0.0226(3) Uani 1 1 d . . . . .
O1 O 0.2336(2) 0.68515(12) 0.09880(12) 0.0217(7) Uani 1 1 d . . . . .
O3 O 0.4503(2) 0.68295(13) 0.17160(13) 0.0264(7) Uani 1 1 d . . . . .
O5 O 1.0162(2) 0.31549(13) 0.70306(13) 0.0298(7) Uani 1 1 d . . . . .
O2 O 0.0103(2) 0.68462(12) 0.15850(12) 0.0225(7) Uani 1 1 d . . . . .
O4 O 0.3228(2) 0.61126(13) 0.20228(12) 0.0283(7) Uani 1 1 d . . . . .
O6 O 0.8929(2) 0.38648(13) 0.73981(14) 0.0313(7) Uani 1 1 d . . . . .
N1 N 0.8809(3) 0.49688(18) 0.33826(16) 0.0406(10) Uani 1 1 d . . . . .
N2 N 0.9323(3) 0.46682(18) 0.39068(17) 0.0453(11) Uani 1 1 d . . . . .
H2 H 1.002179 0.450591 0.391575 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4234(4) 0.6352(2) 0.2010(2) 0.0252(11) Uani 1 1 d . . . . .
C6 C 0.1619(3) 0.61046(19) 0.02254(19) 0.0217(10) Uani 1 1 d . . . . .
C14 C -0.2522(3) 0.61774(19) 0.0301(2) 0.0254(11) Uani 1 1 d . . . . .
C22 C 0.5182(3) 0.60286(19) 0.24157(19) 0.0236(11) Uani 1 1 d . . . . .
C15 C -0.2713(3) 0.66610(19) 0.0725(2) 0.0252(11) Uani 1 1 d . . . . .
H15 H -0.345750 0.684807 0.071267 0.030 Uiso 1 1 calc R U . . .
C12 C -0.0544(3) 0.61193(18) 0.07857(19) 0.0196(10) Uani 1 1 d . . . . .
C4 C 0.2197(4) 0.61255(19) -0.08959(19) 0.0261(11) Uani 1 1 d . . . . .
C5 C 0.1581(3) 0.58684(19) -0.0412(2) 0.0247(11) Uani 1 1 d . . . . .
H5 H 0.111503 0.551991 -0.051147 0.030 Uiso 1 1 calc R U . . .
C1 C 0.2311(3) 0.66171(18) 0.0386(2) 0.0193(10) Uani 1 1 d . U . . .
C11 C -0.0738(3) 0.66213(18) 0.11891(18) 0.0189(10) Uani 1 1 d . . . . .
C16 C -0.1856(3) 0.68767(18) 0.11639(18) 0.0191(10) Uani 1 1 d . . . . .
C23 C 0.6328(4) 0.6122(2) 0.2317(2) 0.0290(11) Uani 1 1 d . U . . .
H23 H 0.654027 0.639719 0.198492 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2959(3) 0.68686(18) -0.0106(2) 0.0198(10) Uani 1 1 d . . . . .
N3 N 0.7624(3) 0.49353(19) 0.42244(18) 0.0448(11) Uani 1 1 d . . . . .
C36 C 0.9501(4) 0.3613(2) 0.6961(2) 0.0267(11) Uani 1 1 d . . . . .
C25 C 0.6893(4) 0.5445(2) 0.3190(2) 0.0307(12) Uani 1 1 d . U . . .
C13 C -0.1428(3) 0.59093(18) 0.03459(19) 0.0232(10) Uani 1 1 d . . . . .
H13 H -0.127473 0.557328 0.007011 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2901(3) 0.66300(19) -0.0731(2) 0.0247(11) Uani 1 1 d . . . . .
H3 H 0.334695 0.681146 -0.105657 0.030 Uiso 1 1 calc R U . . .
C24 C 0.7183(4) 0.5828(2) 0.2688(2) 0.0335(12) Uani 1 1 d . . . . .
H24 H 0.797578 0.588710 0.259888 0.040 Uiso 1 1 calc R U . . .
C17 C -0.3514(4) 0.5968(2) -0.0172(2) 0.0362(13) Uani 1 1 d . . . . .
C33 C 0.9312(4) 0.3882(2) 0.6290(2) 0.0322(12) Uani 1 1 d . . . . .
C28 C 0.7807(4) 0.5120(2) 0.3594(2) 0.0330(12) Uani 1 1 d . . . . .
C27 C 0.4883(4) 0.5642(2) 0.2921(2) 0.0371(12) Uani 1 1 d . . . . .
H27 H 0.408735 0.557741 0.300023 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2205(4) 0.5863(2) -0.1595(2) 0.0369(12) Uani 1 1 d . . . . .
C29 C 0.8624(4) 0.4655(2) 0.4398(2) 0.0419(13) Uani 1 1 d . . . . .
C26 C 0.5729(4) 0.5355(2) 0.3304(2) 0.0395(13) Uani 1 1 d . . . . .
H26 H 0.551693 0.509336 0.364798 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8886(4) 0.4379(2) 0.5047(2) 0.0423(13) Uani 1 1 d . . . . .
C34 C 0.8337(4) 0.4230(2) 0.6142(2) 0.0470(14) Uani 1 1 d . U . . .
H34 H 0.780601 0.430793 0.647188 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0082(4) 0.3787(2) 0.5801(2) 0.0499(15) Uani 1 1 d . . . . .
H32 H 1.075155 0.354198 0.588829 0.060 Uiso 1 1 calc R U . . .
C18 C -0.3827(4) 0.6488(2) -0.0652(2) 0.0451(14) Uani 1 1 d . . . . .
H18A H -0.449307 0.636713 -0.094086 0.068 Uiso 1 1 calc R U . . .
H18B H -0.316065 0.657578 -0.091615 0.068 Uiso 1 1 calc R U . . .
H18C H -0.402560 0.685404 -0.040667 0.068 Uiso 1 1 calc R U . . .
C19 C -0.3165(4) 0.5407(2) -0.0572(3) 0.0558(16) Uani 1 1 d . . . . .
H19A H -0.381560 0.528724 -0.087251 0.084 Uiso 1 1 calc R U . . .
H19B H -0.296625 0.506826 -0.027361 0.084 Uiso 1 1 calc R U . . .
H19C H -0.249026 0.550822 -0.082345 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1351(5) 0.5334(2) -0.1682(2) 0.0593(16) Uani 1 1 d . . . . .
H10A H 0.057974 0.546682 -0.156009 0.089 Uiso 1 1 calc R U . . .
H10B H 0.161438 0.499417 -0.140052 0.089 Uiso 1 1 calc R U . . .
H10C H 0.131159 0.520209 -0.214018 0.089 Uiso 1 1 calc R U . . .
C20 C -0.4577(4) 0.5814(2) 0.0213(2) 0.0513(15) Uani 1 1 d . . . . .
H20A H -0.521269 0.567872 -0.008956 0.077 Uiso 1 1 calc R U . . .
H20B H -0.482157 0.617747 0.044936 0.077 Uiso 1 1 calc R U . . .
H20C H -0.437908 0.548832 0.052760 0.077 Uiso 1 1 calc R U . . .
C31 C 0.9887(4) 0.4045(2) 0.5187(2) 0.0508(15) Uani 1 1 d . . . . .
H31 H 1.043902 0.399262 0.486248 0.061 Uiso 1 1 calc R U . . .
C35 C 0.8125(4) 0.4465(3) 0.5530(2) 0.0564(16) Uani 1 1 d . . . . .
H35 H 0.743445 0.469299 0.543674 0.068 Uiso 1 1 calc R U . . .
C9 C 0.3400(5) 0.5642(3) -0.1734(3) 0.082(2) Uani 1 1 d . . . . .
H9A H 0.338457 0.545986 -0.217244 0.123 Uiso 1 1 calc R U . . .
H9B H 0.365033 0.533519 -0.140798 0.123 Uiso 1 1 calc R U . . .
H9C H 0.394346 0.598561 -0.171341 0.123 Uiso 1 1 calc R U . . .
C8 C 0.1825(6) 0.6364(3) -0.2092(2) 0.089(2) Uani 1 1 d . U . . .
H8A H 0.104546 0.650843 -0.199930 0.133 Uiso 1 1 calc R U . . .
H8B H 0.181353 0.619678 -0.253672 0.133 Uiso 1 1 calc R U . . .
H8C H 0.237369 0.670538 -0.205563 0.133 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.017(3) . ?
Co1 O1 2.017(3) 4_575 ?
Co1 O3 2.041(3) . ?
Co1 O3 2.041(3) 4_575 ?
Co1 S1 2.5490(17) . ?
Co1 Cl1 2.6377(16) . ?
Co3 O2 2.015(3) 4_575 ?
Co3 O2 2.015(3) . ?
Co3 O5 2.045(3) 2_656 ?
Co3 O5 2.045(3) 3_666 ?
Co3 S3 2.5424(16) . ?
Co3 Cl1 2.6548(16) . ?
Co2 O2 1.993(3) . ?
Co2 O1 1.994(3) . ?
Co2 O6 2.012(3) 3_666 ?
Co2 O4 2.014(3) . ?
Co2 S2 2.5764(12) . ?
Co2 Cl1 2.6376(9) . ?
S3 C16 1.780(4) 4_575 ?
S3 C16 1.780(4) . ?
S1 C2 1.784(4) 4_575 ?
S1 C2 1.784(4) . ?
S2 C12 1.782(4) . ?
S2 C6 1.788(4) . ?
O1 C1 1.333(4) . ?
O3 C21 1.255(5) . ?
O5 C36 1.264(5) . ?
O2 C11 1.324(4) . ?
O4 C21 1.274(5) . ?
O6 C36 1.265(5) . ?
N1 C28 1.298(5) . ?
N1 N2 1.366(5) . ?
N2 C29 1.321(5) . ?
N2 H2 0.8800 . ?
C21 C22 1.512(6) . ?
C6 C5 1.401(5) . ?
C6 C1 1.407(5) . ?
C14 C13 1.390(5) . ?
C14 C15 1.396(6) . ?
C14 C17 1.528(6) . ?
C22 C23 1.362(5) . ?
C22 C27 1.393(6) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C12 C13 1.401(5) . ?
C12 C11 1.401(5) . ?
C4 C5 1.369(5) . ?
C4 C3 1.402(6) . ?
C4 C7 1.541(6) . ?
C5 H5 0.9500 . ?
C1 C2 1.397(5) . ?
C11 C16 1.403(5) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9500 . ?
C2 C3 1.380(5) . ?
N3 C29 1.337(5) . ?
N3 C28 1.377(5) . ?
C36 C33 1.500(6) . ?
C25 C24 1.381(6) . ?
C25 C26 1.388(6) . ?
C25 C28 1.486(6) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C24 H24 0.9500 . ?
C17 C20 1.529(6) . ?
C17 C18 1.536(6) . ?
C17 C19 1.543(6) . ?
C33 C34 1.378(6) . ?
C33 C32 1.387(6) . ?
C27 C26 1.371(6) . ?
C27 H27 0.9500 . ?
C7 C9 1.501(7) . ?
C7 C10 1.526(6) . ?
C7 C8 1.544(7) . ?
C29 C30 1.475(6) . ?
C26 H26 0.9500 . ?
C30 C35 1.368(6) . ?
C30 C31 1.383(6) . ?
C34 C35 1.364(6) . ?
C34 H34 0.9500 . ?
C32 C31 1.384(6) . ?
C32 H32 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 H31 0.9500 . ?
C35 H35 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 89.67(14) . 4_575 ?
O1 Co1 O3 88.81(10) . . ?
O1 Co1 O3 174.55(12) 4_575 . ?
O1 Co1 O3 174.54(12) . 4_575 ?
O1 Co1 O3 88.81(10) 4_575 4_575 ?
O3 Co1 O3 92.22(15) . 4_575 ?
O1 Co1 S1 80.18(8) . . ?
O1 Co1 S1 80.17(8) 4_575 . ?
O3 Co1 S1 104.71(8) . . ?
O3 Co1 S1 104.71(8) 4_575 . ?
O1 Co1 Cl1 83.57(8) . . ?
O1 Co1 Cl1 83.57(8) 4_575 . ?
O3 Co1 Cl1 91.06(8) . . ?
O3 Co1 Cl1 91.06(8) 4_575 . ?
S1 Co1 Cl1 156.98(6) . . ?
O2 Co3 O2 90.74(15) 4_575 . ?
O2 Co3 O5 89.70(11) 4_575 2_656 ?
O2 Co3 O5 173.95(11) . 2_656 ?
O2 Co3 O5 173.95(11) 4_575 3_666 ?
O2 Co3 O5 89.70(11) . 3_666 ?
O5 Co3 O5 89.22(16) 2_656 3_666 ?
O2 Co3 S3 80.40(8) 4_575 . ?
O2 Co3 S3 80.40(8) . . ?
O5 Co3 S3 105.62(8) 2_656 . ?
O5 Co3 S3 105.62(8) 3_666 . ?
O2 Co3 Cl1 83.32(8) 4_575 . ?
O2 Co3 Cl1 83.32(8) . . ?
O5 Co3 Cl1 90.74(8) 2_656 . ?
O5 Co3 Cl1 90.74(8) 3_666 . ?
S3 Co3 Cl1 156.73(6) . . ?
O2 Co2 O1 93.58(10) . . ?
O2 Co2 O6 88.11(11) . 3_666 ?
O1 Co2 O6 173.29(12) . 3_666 ?
O2 Co2 O4 174.21(11) . . ?
O1 Co2 O4 89.25(11) . . ?
O6 Co2 O4 88.51(11) 3_666 . ?
O2 Co2 S2 80.65(8) . . ?
O1 Co2 S2 80.59(8) . . ?
O6 Co2 S2 106.09(9) 3_666 . ?
O4 Co2 S2 104.82(9) . . ?
O2 Co2 Cl1 84.17(8) . . ?
O1 Co2 Cl1 83.99(8) . . ?
O6 Co2 Cl1 89.73(9) 3_666 . ?
O4 Co2 Cl1 91.12(9) . . ?
S2 Co2 Cl1 157.57(4) . . ?
C16 S3 C16 100.4(3) 4_575 . ?
C16 S3 Co3 94.96(14) 4_575 . ?
C16 S3 Co3 94.96(14) . . ?
Co2 Cl1 Co2 119.83(6) 4_575 . ?
Co2 Cl1 Co1 76.18(3) 4_575 . ?
Co2 Cl1 Co1 76.18(3) . . ?
Co2 Cl1 Co3 76.13(3) 4_575 . ?
Co2 Cl1 Co3 76.13(3) . . ?
Co1 Cl1 Co3 122.99(6) . . ?
C2 S1 C2 101.8(2) 4_575 . ?
C2 S1 Co1 95.26(14) 4_575 . ?
C2 S1 Co1 95.26(14) . . ?
C12 S2 C6 103.18(18) . . ?
C12 S2 Co2 93.63(14) . . ?
C6 S2 Co2 93.70(14) . . ?
C1 O1 Co2 125.0(2) . . ?
C1 O1 Co1 124.1(2) . . ?
Co2 O1 Co1 108.45(12) . . ?
C21 O3 Co1 129.8(3) . . ?
C36 O5 Co3 126.9(3) . 3_666 ?
C11 O2 Co2 124.8(2) . . ?
C11 O2 Co3 124.6(2) . . ?
Co2 O2 Co3 109.02(12) . . ?
C21 O4 Co2 130.3(3) . . ?
C36 O6 Co2 131.4(3) . 3_666 ?
C28 N1 N2 102.6(3) . . ?
C29 N2 N1 110.6(4) . . ?
C29 N2 H2 124.7 . . ?
N1 N2 H2 124.7 . . ?
O3 C21 O4 127.0(4) . . ?
O3 C21 C22 117.7(4) . . ?
O4 C21 C22 115.3(4) . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 S2 120.5(3) . . ?
C1 C6 S2 119.3(3) . . ?
C13 C14 C15 116.9(4) . . ?
C13 C14 C17 124.1(4) . . ?
C15 C14 C17 119.0(4) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 C21 121.7(4) . . ?
C27 C22 C21 119.5(4) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 S2 120.5(3) . . ?
C11 C12 S2 119.3(3) . . ?
C5 C4 C3 117.8(4) . . ?
C5 C4 C7 123.1(4) . . ?
C3 C4 C7 119.1(4) . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
O1 C1 C2 121.7(4) . . ?
O1 C1 C6 120.5(4) . . ?
C2 C1 C6 117.7(4) . . ?
O2 C11 C12 121.2(3) . . ?
O2 C11 C16 121.0(4) . . ?
C12 C11 C16 117.9(3) . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 S3 120.6(3) . . ?
C11 C16 S3 118.7(3) . . ?
C22 C23 C24 121.4(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 S1 121.0(3) . . ?
C1 C2 S1 118.0(3) . . ?
C29 N3 C28 102.2(4) . . ?
O6 C36 O5 127.0(4) . . ?
O6 C36 C33 114.8(4) . . ?
O5 C36 C33 118.2(4) . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 C28 120.9(4) . . ?
C26 C25 C28 120.1(4) . . ?
C14 C13 C12 122.0(4) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C17 C14 109.5(4) . . ?
C20 C17 C18 109.0(4) . . ?
C14 C17 C18 108.9(4) . . ?
C20 C17 C19 109.6(4) . . ?
C14 C17 C19 111.5(3) . . ?
C18 C17 C19 108.2(4) . . ?
C34 C33 C32 118.0(4) . . ?
C34 C33 C36 119.7(4) . . ?
C32 C33 C36 122.3(4) . . ?
N1 C28 N3 114.8(4) . . ?
N1 C28 C25 123.6(4) . . ?
N3 C28 C25 121.5(4) . . ?
C26 C27 C22 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C9 C7 C10 108.9(4) . . ?
C9 C7 C4 110.3(4) . . ?
C10 C7 C4 110.8(4) . . ?
C9 C7 C8 109.7(5) . . ?
C10 C7 C8 107.8(4) . . ?
C4 C7 C8 109.3(4) . . ?
N2 C29 N3 109.8(4) . . ?
N2 C29 C30 126.1(4) . . ?
N3 C29 C30 124.1(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C35 C30 C31 118.9(4) . . ?
C35 C30 C29 118.9(4) . . ?
C31 C30 C29 122.1(4) . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C31 C32 C33 120.9(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C34 C35 C30 121.3(4) . . ?
C34 C35 H35 119.4 . . ?
C30 C35 H35 119.4 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049


# start Validation Reply Form
_vrf_ABSTY01_1D-Co               
;
PROBLEM: The absorption correction should be one of the following
RESPONSE: ...
;
_vrf_THETM01_1D-Co               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted poorly at low resolution. Even a large 
crystal did not diffract well.
;
# end Validation Reply Form




