# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# 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_JMK96_1b_123K
_database_code_depnum_ccdc_archive 'CCDC 1035825'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'final in Pna2(1)'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        M.Klein


_vrf_STRVA01_JMK96_1b_123K       
;
PROBLEM: Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack    0.480
From the CIF: _refine_ls_abs_structure_Flack_su    0.010
RESPONSE: The crystal is a racemic twin. Addsym does not suggest any other 
centrosymmetric spacegroup and the structure does NOT solve in Pnma.
;
#end of refcif 
_cell_length_a                   17.8916(15)
_cell_length_b                   19.6745(17)
_cell_length_c                   19.088(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6719.1(8)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21 '
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co -2.3653 3.6143 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C60 H50 Cl6 Co2 N10 O3 S4 
# Dc =      1.40 Fooo =   2972.00 Mu =     76.31 M =   1417.97
# Found Formula = C58 H60 Cl12 Co1 N8 O2 S2 
# Dc =      1.43 FOOO =   2972.00 Mu =     73.50 M =   1449.66

_chemical_formula_sum            'C58 H60 Cl12 Co1 N8 O2 S2'
_chemical_formula_moiety         'C58 H60 Cl12 Co1 N8 O2 S2'
_chemical_formula_weight         1449.66


_cell_measurement_reflns_used    3167
_cell_measurement_theta_min      3
_cell_measurement_theta_max      66
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2972
_exptl_absorpt_coefficient_mu    7.350

# Sheldrick geometric approximatio 0.56 0.75 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            64379
_reflns_number_total             11789
_diffrn_reflns_av_R_equivalents  0.090
# Number of reflections without Friedels Law is 11789 
# Number of reflections with Friedels Law is 6004 
# Theoretical number of reflections is about 6014 


_diffrn_reflns_theta_min         3.226
_diffrn_reflns_theta_max         67.186
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        67.180
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              0
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              -22
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   3.56
_oxford_diffrn_Wilson_scale      213.14

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.50
_refine_diff_density_max         1.45


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     678
_refine_ls_number_parameters     704
_oxford_refine_ls_R_factor_ref   0.1464
_refine_ls_wR_factor_ref         0.3268
_refine_ls_goodness_of_fit_ref   1.0827
_refine_ls_shift/su_max          0.0035780
_refine_ls_shift/su_mean         0.0001144


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        11763
_refine_ls_R_factor_all          0.1464
_refine_ls_wR_factor_all         0.3268

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9249
_refine_ls_R_factor_gt           0.1343
_refine_ls_wR_factor_gt          0.3170

_refine_ls_abs_structure_Flack   0.480(10)
_refine_ls_abs_structure_details 'Flack (1983), 5785 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 12.0 16.3 4.72 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.18159(8) 0.50004(7) -0.76535(11) 0.0302 1.0000 Uani . U . . . .
S1 S 0.14759(17) 0.61424(14) -0.98611(15) 0.0512 1.0000 Uani . U . . . .
S2 S 0.27142(18) 0.40611(18) -0.55495(17) 0.0603 1.0000 Uani . U . . . .
N1 N 0.1122(4) 0.4245(4) -0.8184(5) 0.0345 1.0000 Uani . U . . . .
N2 N -0.0393(4) 0.2234(4) -0.7979(5) 0.0382 1.0000 Uani . U . . . .
N3 N -0.2160(4) 0.0450(4) -0.8108(4) 0.0344 1.0000 Uani . U . . . .
N4 N 0.0799(4) 0.5434(4) -0.7179(5) 0.0362 1.0000 Uani . U . . . .
N5 N 0.2442(4) 0.5776(4) -0.7086(5) 0.0371 1.0000 Uani . U . . . .
N6 N 0.4139(4) 0.7632(4) -0.7210(5) 0.0406 1.0000 Uani . U . . . .
N7 N 0.1728(4) 0.5657(4) -0.8514(4) 0.0314 1.0000 Uani . U . . . .
N8 N 0.1916(4) 0.4393(4) -0.6767(4) 0.0329 1.0000 Uani . U . . . .
O1 O 0.1222(5) 0.2069(5) -0.6020(4) 0.0583 1.0000 Uani . U . . . .
O2 O -0.1025(3) 0.2268(3) -0.4065(3) 0.0349 1.0000 Uani . U . . . .
C1 C 0.0937(7) 0.4321(6) -0.8836(6) 0.0475 1.0000 Uani . U . . . .
C2 C 0.0347(9) 0.3910(7) -0.9146(7) 0.0653 1.0000 Uani . U . . . .
C3 C 0.0052(7) 0.3365(6) -0.8724(7) 0.0547 1.0000 Uani . U . . . .
C4 C 0.0285(6) 0.3282(5) -0.8072(6) 0.0385 1.0000 Uani . U . . . .
C5 C 0.0828(6) 0.3732(5) -0.7825(6) 0.0393 1.0000 Uani . U . . . .
C6 C 0.0007(5) 0.2722(4) -0.7611(6) 0.0397 1.0000 Uani . U . . . .
C7 C 0.0101(5) 0.2676(5) -0.6918(6) 0.0380 1.0000 Uani . U . . . .
C8 C -0.0177(5) 0.2171(5) -0.6528(5) 0.0358 1.0000 Uani . U . . . .
C9 C -0.0654(5) 0.1687(5) -0.6889(5) 0.0380 1.0000 Uani . U . . . .
C10 C -0.0704(5) 0.1741(5) -0.7589(6) 0.0372 1.0000 Uani . U . . . .
C11 C -0.1102(5) 0.1238(4) -0.8034(5) 0.0356 1.0000 Uani . U . . . .
C12 C -0.0933(6) 0.1121(6) -0.8706(6) 0.0479 1.0000 Uani . U . . . .
C13 C -0.1339(6) 0.0640(5) -0.9081(6) 0.0447 1.0000 Uani . U . . . .
C14 C -0.1948(6) 0.0322(6) -0.8781(6) 0.0424 1.0000 Uani . U . . . .
C15 C -0.1713(5) 0.0880(4) -0.7746(5) 0.0326 1.0000 Uani . U . . . .
C16 C 0.0711(6) 0.2101(6) -0.5522(6) 0.0444 1.0000 Uani . U . . . .
C17 C -0.0057(6) 0.2145(4) -0.5745(6) 0.0399 1.0000 Uani . U . . . .
C18 C -0.0635(5) 0.2154(4) -0.5260(5) 0.0371 1.0000 Uani . U . . . .
C19 C 0.1965(8) 0.2209(8) -0.5844(7) 0.0717(19) 1.0000 Uiso D U . . . .
C20 C 0.2404(9) 0.2392(8) -0.6488(7) 0.0749(19) 1.0000 Uiso D U . . . .
C21 C 0.2475(10) 0.1733(9) -0.6929(7) 0.0781(18) 1.0000 Uiso D U . . . .
C22 C 0.2832(10) 0.1823(9) -0.7637(7) 0.0811(19) 1.0000 Uiso D U . . . .
C23 C 0.2395(10) 0.2276(10) -0.8154(9) 0.0818(19) 1.0000 Uiso . U . . . .
C24 C 0.2718(11) 0.2278(10) -0.8887(10) 0.084(2) 1.0000 Uiso . U . . . .
C25 C 0.2360(11) 0.2745(11) -0.9432(10) 0.087(2) 1.0000 Uiso . U . . . .
C26 C 0.1606(11) 0.2449(11) -0.9545(10) 0.089(2) 1.0000 Uiso . U . . . .
C27 C 0.0395(6) 0.5146(6) -0.6636(6) 0.0438 1.0000 Uani . U . . . .
C28 C -0.0267(7) 0.5436(6) -0.6374(6) 0.0505 1.0000 Uani . U . . . .
C29 C -0.0508(5) 0.6047(5) -0.6644(6) 0.0398 1.0000 Uani . U . . . .
C30 C -0.0117(5) 0.6321(4) -0.7221(5) 0.0341 1.0000 Uani . U . . . .
C31 C 0.0560(4) 0.5997(4) -0.7448(5) 0.0326 1.0000 Uani . U . . . .
C32 C 0.4614(4) 0.8054(4) -0.7569(5) 0.0324 1.0000 Uani . U . . . .
C33 C 0.4822(5) 0.7913(5) -0.8256(5) 0.0350 1.0000 Uani . U . . . .
C34 C 0.4578(5) 0.7337(5) -0.8594(5) 0.0335 1.0000 Uani . U . . . .
C35 C 0.0257(5) 0.2222(4) -0.4328(5) 0.0346 1.0000 Uani . U . . . .
C36 C 0.0843(5) 0.2139(5) -0.4812(5) 0.0386 1.0000 Uani . U . . . .
C37 C -0.0489(5) 0.2192(4) -0.4573(6) 0.0377 1.0000 Uani . U . . . .
C38 C -0.1776(5) 0.2106(6) -0.4250(6) 0.0452 1.0000 Uani . U . . . .
C39 C -0.2297(7) 0.2279(7) -0.3674(6) 0.0539 1.0000 Uani . U . . . .
C40 C -0.2206(7) 0.1870(7) -0.2968(7) 0.0555 1.0000 Uani . U . . . .
C41 C -0.1610(6) 0.2114(7) -0.2495(7) 0.0542 1.0000 Uani . U . . . .
C42 C -0.1569(6) 0.1709(7) -0.1839(7) 0.0557 1.0000 Uani . U . . . .
C43 C -0.0915(8) 0.1863(8) -0.1316(8) 0.0651 1.0000 Uani . U . . . .
C44 C -0.0989(8) 0.2550(8) -0.1058(8) 0.0710 1.0000 Uani . U . . . .
C45 C -0.0348(12) 0.2656(14) -0.0502(12) 0.1154 1.0000 Uani . U . . . .
C46 C 0.2354(5) 0.5866(5) -0.6428(6) 0.0388 1.0000 Uani . U . . . .
C47 C 0.2753(5) 0.6385(5) -0.6054(5) 0.0406 1.0000 Uani . U . . . .
C48 C 0.3232(6) 0.6782(6) -0.6410(6) 0.0477 1.0000 Uani . U . . . .
C49 C 0.3359(4) 0.6652(5) -0.7127(5) 0.0343 1.0000 Uani . U . . . .
C50 C 0.2926(5) 0.6166(4) -0.7451(5) 0.0351 1.0000 Uani . U . . . .
C51 C 0.3900(5) 0.7107(5) -0.7544(5) 0.0383 1.0000 Uani . U . . . .
C52 C 0.4087(5) 0.6911(5) -0.8205(5) 0.0366 1.0000 Uani . U . . . .
C53 C 0.1645(6) 0.5840(5) -0.9053(5) 0.0383 1.0000 Uani . U . . . .
C54 C 0.2204(6) 0.4251(5) -0.6273(6) 0.0405 1.0000 Uani . U . . . .
C55 C 0.1251(9) 0.4643(8) -0.4396(9) 0.0733 1.0000 Uani . U . . . .
C56 C 0.5761(12) 0.4917(10) -0.8494(11) 0.0857(18) 1.0000 Uiso . U . . . .
C57 C 0.5717(10) 0.4778(8) -1.0595(9) 0.0714 1.0000 Uani . U . . . .
C58 C -0.2473(7) 0.5001(6) -0.6011(7) 0.0493 1.0000 Uani . U . . . .
Cl1 Cl 0.1238(3) 0.4630(4) -0.3479(3) 0.1191 1.0000 Uani . U . . . .
Cl2 Cl 0.0398(3) 0.4317(2) -0.4715(2) 0.0827 1.0000 Uani . U . . . .
Cl3 Cl 0.1423(3) 0.5464(2) -0.4707(3) 0.0880 1.0000 Uani . U . . . .
Cl4 Cl 0.5858(3) 0.4279(3) -0.7766(3) 0.1055 1.0000 Uani . U . . . .
Cl5 Cl 0.6715(3) 0.4944(3) -0.8843(3) 0.1016 1.0000 Uani . U . . . .
Cl6 Cl 0.5461(3) 0.5627(3) -0.8222(3) 0.1006 1.0000 Uani . U . . . .
Cl7 Cl -0.33890(19) 0.4859(2) -0.5909(2) 0.0738 1.0000 Uani . U . . . .
Cl8 Cl -0.21748(19) 0.57387(17) -0.55248(18) 0.0650 1.0000 Uani . U . . . .
Cl9 Cl -0.2195(2) 0.51089(17) -0.68888(17) 0.0645 1.0000 Uani . U . . . .
Cl10 Cl 0.5498(2) 0.40120(17) -1.0180(2) 0.0776 1.0000 Uani . U . . . .
Cl11 Cl 0.5167(2) 0.54521(18) -1.0194(3) 0.0781 1.0000 Uani . U . . . .
Cl12 Cl 0.5496(3) 0.4757(2) -1.1483(2) 0.0874 1.0000 Uani . U . . . .
H11 H 0.1152 0.4679 -0.9103 0.0561 1.0000 Uiso R . . . . .
H21 H 0.0195 0.3970 -0.9618 0.0710 1.0000 Uiso R . . . . .
H31 H -0.0329 0.3078 -0.8905 0.0619 1.0000 Uiso R . . . . .
H51 H 0.0991 0.3677 -0.7355 0.0438 1.0000 Uiso R . . . . .
H71 H 0.0391 0.3014 -0.6688 0.0470 1.0000 Uiso R . . . . .
H91 H -0.0906 0.1335 -0.6643 0.0415 1.0000 Uiso R . . . . .
H121 H -0.0549 0.1379 -0.8923 0.0539 1.0000 Uiso R . . . . .
H131 H -0.1185 0.0527 -0.9543 0.0597 1.0000 Uiso R . . . . .
H141 H -0.2240 0.0017 -0.9054 0.0481 1.0000 Uiso R . . . . .
H151 H -0.1825 0.0951 -0.7266 0.0384 1.0000 Uiso R . . . . .
H181 H -0.1140 0.2133 -0.5412 0.0436 1.0000 Uiso R . . . . .
H191 H 0.1997 0.2574 -0.5519 0.0803 1.0000 Uiso R . . . . .
H192 H 0.2168 0.1810 -0.5640 0.0803 1.0000 Uiso R . . . . .
H201 H 0.2144 0.2730 -0.6747 0.0863 1.0000 Uiso R . . . . .
H202 H 0.2885 0.2558 -0.6364 0.0863 1.0000 Uiso R . . . . .
H211 H 0.1989 0.1548 -0.6990 0.0921 1.0000 Uiso R . . . . .
H212 H 0.2775 0.1422 -0.6671 0.0921 1.0000 Uiso R . . . . .
H221 H 0.3313 0.2018 -0.7579 0.0967 1.0000 Uiso R . . . . .
H222 H 0.2880 0.1380 -0.7830 0.0967 1.0000 Uiso R . . . . .
H231 H 0.2375 0.2727 -0.7977 0.0986 1.0000 Uiso R . . . . .
H232 H 0.1903 0.2099 -0.8190 0.0986 1.0000 Uiso R . . . . .
H241 H 0.3229 0.2399 -0.8834 0.1012 1.0000 Uiso R . . . . .
H242 H 0.2684 0.1831 -0.9073 0.1012 1.0000 Uiso R . . . . .
H251 H 0.2641 0.2714 -0.9853 0.1043 1.0000 Uiso R . . . . .
H252 H 0.2364 0.3202 -0.9270 0.1043 1.0000 Uiso R . . . . .
H261 H 0.1373 0.2726 -0.9889 0.1069 1.0000 Uiso R . . . . .
H262 H 0.1612 0.1990 -0.9702 0.1069 1.0000 Uiso R . . . . .
H263 H 0.1334 0.2478 -0.9118 0.1069 1.0000 Uiso R . . . . .
H271 H 0.0566 0.4729 -0.6444 0.0475 1.0000 Uiso R . . . . .
H281 H -0.0533 0.5220 -0.6006 0.0579 1.0000 Uiso R . . . . .
H291 H -0.0936 0.6268 -0.6458 0.0467 1.0000 Uiso R . . . . .
H311 H 0.0835 0.6198 -0.7819 0.0374 1.0000 Uiso R . . . . .
H331 H 0.5147 0.8215 -0.8499 0.0393 1.0000 Uiso R . . . . .
H361 H 0.1343 0.2107 -0.4647 0.0414 1.0000 Uiso R . . . . .
H381 H -0.1909 0.2353 -0.4659 0.0555 1.0000 Uiso R . . . . .
H382 H -0.1811 0.1633 -0.4343 0.0555 1.0000 Uiso R . . . . .
H391 H -0.2793 0.2206 -0.3832 0.0611 1.0000 Uiso R . . . . .
H392 H -0.2229 0.2747 -0.3568 0.0611 1.0000 Uiso R . . . . .
H401 H -0.2665 0.1882 -0.2717 0.0648 1.0000 Uiso R . . . . .
H402 H -0.2096 0.1415 -0.3097 0.0648 1.0000 Uiso R . . . . .
H411 H -0.1700 0.2576 -0.2376 0.0693 1.0000 Uiso R . . . . .
H412 H -0.1143 0.2077 -0.2727 0.0693 1.0000 Uiso R . . . . .
H421 H -0.2027 0.1777 -0.1598 0.0681 1.0000 Uiso R . . . . .
H422 H -0.1525 0.1245 -0.1969 0.0681 1.0000 Uiso R . . . . .
H431 H -0.0451 0.1815 -0.1553 0.0764 1.0000 Uiso R . . . . .
H432 H -0.0937 0.1550 -0.0938 0.0764 1.0000 Uiso R . . . . .
H441 H -0.0910 0.2864 -0.1429 0.0897 1.0000 Uiso R . . . . .
H442 H -0.1474 0.2615 -0.0868 0.0897 1.0000 Uiso R . . . . .
H451 H -0.0402 0.3108 -0.0336 0.1159 1.0000 Uiso R . . . . .
H452 H 0.0141 0.2596 -0.0687 0.1159 1.0000 Uiso R . . . . .
H453 H -0.0423 0.2347 -0.0126 0.1159 1.0000 Uiso R . . . . .
H461 H 0.2015 0.5587 -0.6176 0.0444 1.0000 Uiso R . . . . .
H471 H 0.2664 0.6460 -0.5570 0.0506 1.0000 Uiso R . . . . .
H481 H 0.3507 0.7126 -0.6175 0.0524 1.0000 Uiso R . . . . .
H501 H 0.2977 0.6099 -0.7941 0.0394 1.0000 Uiso R . . . . .
H521 H 0.3888 0.6511 -0.8412 0.0394 1.0000 Uiso R . . . . .
H551 H 0.1640 0.4352 -0.4554 0.0861 1.0000 Uiso R . . . . .
H561 H 0.5441 0.4744 -0.8849 0.0994 1.0000 Uiso R . . . . .
H571 H 0.6234 0.4874 -1.0535 0.0810 1.0000 Uiso R . . . . .
H581 H -0.2210 0.4620 -0.5830 0.0590 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.06409(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N3 3_555 2.212(7) yes
Co1 . N1 . 2.185(8) yes
Co1 . N4 . 2.204(8) yes
Co1 . N5 . 2.181(8) yes
Co1 . N7 . 2.096(8) yes
Co1 . N8 . 2.079(8) yes
S1 . C53 . 1.681(11) yes
S2 . C54 . 1.697(10) yes
N1 . C1 . 1.297(15) yes
N1 . C5 . 1.329(13) yes
N2 . C6 . 1.389(12) yes
N2 . C10 . 1.343(13) yes
N3 . C14 . 1.364(13) yes
N3 . C15 . 1.355(12) yes
N4 . C27 . 1.385(14) yes
N4 . C31 . 1.294(12) yes
N5 . C46 . 1.277(14) yes
N5 . C50 . 1.350(13) yes
N6 . C32 . 1.372(12) yes
N6 . C51 . 1.288(13) yes
N7 . C53 . 1.099(13) yes
N8 . C54 . 1.110(13) yes
O1 . C16 . 1.320(14) yes
O1 . C19 . 1.399(18) yes
O2 . C37 . 1.371(12) yes
O2 . C38 . 1.426(11) yes
C1 . C2 . 1.455(16) yes
C1 . H11 . 0.950 no
C2 . C3 . 1.440(17) yes
C2 . H21 . 0.950 no
C3 . C4 . 1.323(17) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.397(14) yes
C4 . C6 . 1.494(14) yes
C5 . H51 . 0.950 no
C6 . C7 . 1.338(16) yes
C7 . C8 . 1.338(15) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.451(13) yes
C8 . C17 . 1.511(15) yes
C9 . C10 . 1.344(15) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.486(13) yes
C11 . C12 . 1.336(15) yes
C11 . C15 . 1.411(13) yes
C12 . C13 . 1.392(15) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.379(15) yes
C13 . H131 . 0.950 no
C14 . H141 . 0.950 no
C15 . H151 . 0.950 no
C16 . C17 . 1.440(15) yes
C16 . C36 . 1.378(15) yes
C17 . C18 . 1.387(15) yes
C18 . C37 . 1.339(16) yes
C18 . H181 . 0.950 no
C19 . C20 . 1.503(5) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C20 . C21 . 1.55(2) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C21 . C22 . 1.505(5) yes
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C22 . C23 . 1.54(2) yes
C22 . H221 . 0.950 no
C22 . H222 . 0.950 no
C23 . C24 . 1.51(3) yes
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C24 . C25 . 1.53(3) yes
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C25 . C26 . 1.49(3) yes
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . C28 . 1.405(15) yes
C27 . H271 . 0.950 no
C28 . C29 . 1.378(14) yes
C28 . H281 . 0.950 no
C29 . C30 . 1.411(14) yes
C29 . H291 . 0.950 no
C30 . C32 3_465 1.479(13) yes
C30 . C31 . 1.436(12) yes
C31 . H311 . 0.950 no
C32 . C33 . 1.391(15) yes
C33 . C34 . 1.376(14) yes
C33 . H331 . 0.950 no
C34 . C35 2_554 1.449(14) yes
C34 . C52 . 1.424(13) yes
C35 . C36 . 1.407(14) yes
C35 . C37 . 1.416(14) yes
C36 . H361 . 0.950 no
C38 . C39 . 1.482(16) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.577(18) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . C41 . 1.477(17) yes
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C41 . C42 . 1.486(19) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . C43 . 1.569(17) yes
C42 . H421 . 0.950 no
C42 . H422 . 0.950 no
C43 . C44 . 1.44(2) yes
C43 . H431 . 0.950 no
C43 . H432 . 0.950 no
C44 . C45 . 1.58(2) yes
C44 . H441 . 0.950 no
C44 . H442 . 0.950 no
C45 . H451 . 0.950 no
C45 . H452 . 0.950 no
C45 . H453 . 0.950 no
C46 . C47 . 1.435(14) yes
C46 . H461 . 0.950 no
C47 . C48 . 1.344(15) yes
C47 . H471 . 0.950 no
C48 . C49 . 1.412(15) yes
C48 . H481 . 0.950 no
C49 . C50 . 1.377(13) yes
C49 . C51 . 1.539(13) yes
C50 . H501 . 0.950 no
C51 . C52 . 1.360(15) yes
C52 . H521 . 0.950 no
C55 . Cl1 . 1.750(17) yes
C55 . Cl2 . 1.765(17) yes
C55 . Cl3 . 1.749(16) yes
C55 . H551 . 0.950 no
C56 . Cl4 . 1.88(2) yes
C56 . Cl5 . 1.83(2) yes
C56 . Cl6 . 1.58(2) yes
C56 . H561 . 0.950 no
C57 . Cl10 . 1.748(16) yes
C57 . Cl11 . 1.821(16) yes
C57 . Cl12 . 1.740(18) yes
C57 . H571 . 0.950 no
C58 . Cl7 . 1.674(12) yes
C58 . Cl8 . 1.804(13) yes
C58 . Cl9 . 1.761(13) yes
C58 . H581 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 3_555 Co1 . N1 . 90.9(3) yes
N3 3_555 Co1 . N4 . 178.6(3) yes
N1 . Co1 . N4 . 89.1(3) yes
N3 3_555 Co1 . N5 . 92.9(3) yes
N1 . Co1 . N5 . 176.2(3) yes
N4 . Co1 . N5 . 87.1(3) yes
N3 3_555 Co1 . N7 . 90.1(3) yes
N1 . Co1 . N7 . 90.7(3) yes
N4 . Co1 . N7 . 91.3(3) yes
N5 . Co1 . N7 . 89.8(3) yes
N3 3_555 Co1 . N8 . 91.0(3) yes
N1 . Co1 . N8 . 92.0(3) yes
N4 . Co1 . N8 . 87.6(3) yes
N5 . Co1 . N8 . 87.3(3) yes
N7 . Co1 . N8 . 177.0(3) yes
Co1 . N1 . C1 . 120.8(6) yes
Co1 . N1 . C5 . 120.1(7) yes
C1 . N1 . C5 . 118.8(8) yes
C6 . N2 . C10 . 115.6(9) yes
Co1 3_455 N3 . C14 . 121.8(6) yes
Co1 3_455 N3 . C15 . 122.7(6) yes
C14 . N3 . C15 . 115.5(8) yes
Co1 . N4 . C27 . 125.5(6) yes
Co1 . N4 . C31 . 116.2(6) yes
C27 . N4 . C31 . 118.3(8) yes
Co1 . N5 . C46 . 121.4(6) yes
Co1 . N5 . C50 . 118.1(7) yes
C46 . N5 . C50 . 120.4(8) yes
C32 . N6 . C51 . 116.3(9) yes
Co1 . N7 . C53 . 161.0(8) yes
Co1 . N8 . C54 . 151.2(8) yes
C16 . O1 . C19 . 118.4(9) yes
C37 . O2 . C38 . 117.3(8) yes
N1 . C1 . C2 . 120.7(10) yes
N1 . C1 . H11 . 119.8 no
C2 . C1 . H11 . 119.2 no
C1 . C2 . C3 . 117.0(11) yes
C1 . C2 . H21 . 121.5 no
C3 . C2 . H21 . 121.3 no
C2 . C3 . C4 . 120.2(10) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 117.2(9) yes
C3 . C4 . C6 . 122.7(9) yes
C5 . C4 . C6 . 120.1(9) yes
C4 . C5 . N1 . 125.7(10) yes
C4 . C5 . H51 . 117.4 no
N1 . C5 . H51 . 116.9 no
C4 . C6 . N2 . 112.5(9) yes
C4 . C6 . C7 . 126.2(8) yes
N2 . C6 . C7 . 121.2(9) yes
C6 . C7 . C8 . 123.6(9) yes
C6 . C7 . H71 . 118.5 no
C8 . C7 . H71 . 117.8 no
C7 . C8 . C9 . 116.2(9) yes
C7 . C8 . C17 . 121.4(8) yes
C9 . C8 . C17 . 122.1(9) yes
C8 . C9 . C10 . 117.3(9) yes
C8 . C9 . H91 . 121.5 no
C10 . C9 . H91 . 121.1 no
C9 . C10 . N2 . 125.5(9) yes
C9 . C10 . C11 . 123.2(8) yes
N2 . C10 . C11 . 111.2(9) yes
C10 . C11 . C12 . 123.7(9) yes
C10 . C11 . C15 . 118.7(8) yes
C12 . C11 . C15 . 117.5(9) yes
C11 . C12 . C13 . 119.6(9) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 120.5(10) yes
C12 . C13 . H131 . 119.0 no
C14 . C13 . H131 . 120.5 no
C13 . C14 . N3 . 121.8(9) yes
C13 . C14 . H141 . 119.5 no
N3 . C14 . H141 . 118.7 no
C11 . C15 . N3 . 124.8(9) yes
C11 . C15 . H151 . 117.9 no
N3 . C15 . H151 . 117.3 no
O1 . C16 . C17 . 116.9(10) yes
O1 . C16 . C36 . 126.2(10) yes
C17 . C16 . C36 . 116.8(10) yes
C8 . C17 . C16 . 115.4(9) yes
C8 . C17 . C18 . 123.6(9) yes
C16 . C17 . C18 . 121.0(10) yes
C17 . C18 . C37 . 120.6(9) yes
C17 . C18 . H181 . 120.2 no
C37 . C18 . H181 . 119.2 no
O1 . C19 . C20 . 110.3(12) yes
O1 . C19 . H191 . 111.4 no
C20 . C19 . H191 . 108.8 no
O1 . C19 . H192 . 107.4 no
C20 . C19 . H192 . 109.5 no
H191 . C19 . H192 . 109.5 no
C19 . C20 . C21 . 106.7(12) yes
C19 . C20 . H201 . 109.6 no
C21 . C20 . H201 . 110.1 no
C19 . C20 . H202 . 110.6 no
C21 . C20 . H202 . 110.4 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 115.0(13) yes
C20 . C21 . H211 . 108.1 no
C22 . C21 . H211 . 108.9 no
C20 . C21 . H212 . 107.7 no
C22 . C21 . H212 . 107.6 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . C23 . 115.4(14) yes
C21 . C22 . H221 . 109.1 no
C23 . C22 . H221 . 107.5 no
C21 . C22 . H222 . 106.1 no
C23 . C22 . H222 . 109.3 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 113.6(14) yes
C22 . C23 . H231 . 109.3 no
C24 . C23 . H231 . 109.9 no
C22 . C23 . H232 . 107.7 no
C24 . C23 . H232 . 106.7 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . C25 . 118.1(17) yes
C23 . C24 . H241 . 105.6 no
C25 . C24 . H241 . 108.9 no
C23 . C24 . H242 . 108.6 no
C25 . C24 . H242 . 106.0 no
H241 . C24 . H242 . 109.5 no
C24 . C25 . C26 . 104.0(17) yes
C24 . C25 . H251 . 108.4 no
C26 . C25 . H251 . 109.4 no
C24 . C25 . H252 . 110.2 no
C26 . C25 . H252 . 115.1 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . H261 . 105.8 no
C25 . C26 . H262 . 114.1 no
H261 . C26 . H262 . 109.5 no
C25 . C26 . H263 . 108.4 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
N4 . C27 . C28 . 122.7(9) yes
N4 . C27 . H271 . 118.2 no
C28 . C27 . H271 . 119.0 no
C27 . C28 . C29 . 119.0(10) yes
C27 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.7 no
C28 . C29 . C30 . 118.0(9) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 121.2 no
C32 3_465 C30 . C29 . 120.5(8) yes
C32 3_465 C30 . C31 . 120.5(8) yes
C29 . C30 . C31 . 119.0(8) yes
C30 . C31 . N4 . 122.6(8) yes
C30 . C31 . H311 . 118.5 no
N4 . C31 . H311 . 118.8 no
C30 3_565 C32 . N6 . 118.7(9) yes
C30 3_565 C32 . C33 . 120.2(8) yes
N6 . C32 . C33 . 121.1(8) yes
C32 . C33 . C34 . 121.4(8) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 118.6 no
C35 2_554 C34 . C33 . 121.2(8) yes
C35 2_554 C34 . C52 . 122.5(9) yes
C33 . C34 . C52 . 115.9(9) yes
C34 2_545 C35 . C36 . 120.1(8) yes
C34 2_545 C35 . C37 . 121.1(9) yes
C36 . C35 . C37 . 118.8(9) yes
C35 . C36 . C16 . 121.6(9) yes
C35 . C36 . H361 . 119.5 no
C16 . C36 . H361 . 119.0 no
C35 . C37 . O2 . 114.9(9) yes
C35 . C37 . C18 . 120.6(9) yes
O2 . C37 . C18 . 124.3(9) yes
O2 . C38 . C39 . 110.9(9) yes
O2 . C38 . H381 . 109.0 no
C39 . C38 . H381 . 109.5 no
O2 . C38 . H382 . 109.2 no
C39 . C38 . H382 . 108.7 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 116.9(10) yes
C38 . C39 . H391 . 108.5 no
C40 . C39 . H391 . 107.0 no
C38 . C39 . H392 . 107.5 no
C40 . C39 . H392 . 107.5 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . C41 . 115.5(11) yes
C39 . C40 . H401 . 109.2 no
C41 . C40 . H401 . 107.9 no
C39 . C40 . H402 . 106.4 no
C41 . C40 . H402 . 108.3 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 112.2(10) yes
C40 . C41 . H411 . 109.5 no
C42 . C41 . H411 . 108.7 no
C40 . C41 . H412 . 109.0 no
C42 . C41 . H412 . 108.0 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 118.1(11) yes
C41 . C42 . H421 . 106.8 no
C43 . C42 . H421 . 107.9 no
C41 . C42 . H422 . 107.4 no
C43 . C42 . H422 . 106.9 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 109.2(12) yes
C42 . C43 . H431 . 109.2 no
C44 . C43 . H431 . 109.7 no
C42 . C43 . H432 . 109.0 no
C44 . C43 . H432 . 110.3 no
H431 . C43 . H432 . 109.5 no
C43 . C44 . C45 . 106.6(15) yes
C43 . C44 . H441 . 110.0 no
C45 . C44 . H441 . 108.0 no
C43 . C44 . H442 . 109.8 no
C45 . C44 . H442 . 112.9 no
H441 . C44 . H442 . 109.5 no
C44 . C45 . H451 . 105.8 no
C44 . C45 . H452 . 113.7 no
H451 . C45 . H452 . 109.5 no
C44 . C45 . H453 . 108.8 no
H451 . C45 . H453 . 109.5 no
H452 . C45 . H453 . 109.5 no
N5 . C46 . C47 . 121.8(9) yes
N5 . C46 . H461 . 119.9 no
C47 . C46 . H461 . 118.4 no
C46 . C47 . C48 . 118.6(10) yes
C46 . C47 . H471 . 120.8 no
C48 . C47 . H471 . 120.5 no
C47 . C48 . C49 . 119.2(9) yes
C47 . C48 . H481 . 120.5 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 118.0(9) yes
C48 . C49 . C51 . 119.9(8) yes
C50 . C49 . C51 . 121.7(9) yes
C49 . C50 . N5 . 121.7(9) yes
C49 . C50 . H501 . 119.0 no
N5 . C50 . H501 . 119.4 no
C49 . C51 . N6 . 114.7(9) yes
C49 . C51 . C52 . 118.1(8) yes
N6 . C51 . C52 . 127.2(9) yes
C34 . C52 . C51 . 118.0(9) yes
C34 . C52 . H521 . 120.2 no
C51 . C52 . H521 . 121.8 no
S1 . C53 . N7 . 176.8(10) yes
S2 . C54 . N8 . 174.9(10) yes
Cl1 . C55 . Cl2 . 109.2(7) yes
Cl1 . C55 . Cl3 . 110.9(10) yes
Cl2 . C55 . Cl3 . 111.8(10) yes
Cl1 . C55 . H551 . 108.6 no
Cl2 . C55 . H551 . 107.7 no
Cl3 . C55 . H551 . 108.6 no
Cl4 . C56 . Cl5 . 101.7(10) yes
Cl4 . C56 . Cl6 . 112.1(12) yes
Cl5 . C56 . Cl6 . 114.1(12) yes
Cl4 . C56 . H561 . 110.1 no
Cl5 . C56 . H561 . 108.2 no
Cl6 . C56 . H561 . 110.2 no
Cl10 . C57 . Cl11 . 108.4(9) yes
Cl10 . C57 . Cl12 . 111.7(10) yes
Cl11 . C57 . Cl12 . 107.7(9) yes
Cl10 . C57 . H571 . 109.6 no
Cl11 . C57 . H571 . 109.3 no
Cl12 . C57 . H571 . 110.1 no
Cl7 . C58 . Cl8 . 111.3(7) yes
Cl7 . C58 . Cl9 . 114.0(8) yes
Cl8 . C58 . Cl9 . 108.0(6) yes
Cl7 . C58 . H581 . 108.1 no
Cl8 . C58 . H581 . 107.5 no
Cl9 . C58 . H581 . 107.5 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
2 0 4 x .
1 0 5 x .
3 2 3 x .
3 -2 3 x .
6 0 12 x .
4 1 2 x .
4 3 4 x .
4 -3 4 x .
4 -1 2 x .
0 2 0 x .
3 3 0 x .
1 5 0 x .
2 4 0 x .
3 1 3 x .
3 1 -3 x .
3 2 1 x .
3 2 -1 x .
1 1 1 x .
1 1 -1 x .
0 0 -2 x .
2 0 -3 x .
0 0 2 x .
3 3 2 x .
3 3 2 x .
3 3 -2 x .
2 2 -3 x .
2 2 3 x .
2 0 3 x .
1 3 0 x .
0 3 3 x .
0 3 -3 x .

