# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_Co_2D
_database_code_depnum_ccdc_archive 'CCDC 1844280'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H118 Cl Co4 N15 O15 S4'
_chemical_formula_weight         1965.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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, 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                   17.0886(5)
_cell_length_b                   17.0886(5)
_cell_length_c                   15.0638(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4398.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9351
_cell_measurement_theta_min      2.3837
_cell_measurement_theta_max      25.0499

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             2060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.939
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46014
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0951
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.741
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3888
_reflns_number_gt                3437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+3.2371P] 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_abs_structure_details 
;
 Flack x determined using 1330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     319
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.057
_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 0.48555(4) 0.86636(4) 0.27652(4) 0.01631(19) Uani 1 1 d . . . . .
S1 S 0.72482(7) 0.97493(7) 0.40956(9) 0.0208(3) Uani 1 1 d . . . . .
O1 O 0.5749(2) 0.9065(2) 0.3485(2) 0.0222(8) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 1.0000 0.19605(15) 0.0216(6) Uani 1 4 d S T P . .
N1 N 0.5966(5) 0.7805(5) 0.1345(6) 0.0247(16) Uani 0.5 1 d . U P A -1
N2 N 0.6955(6) 0.8666(6) 0.1372(7) 0.034(2) Uani 0.5 1 d . U P A -1
N3 N 0.5806(7) 0.8330(7) 0.1927(9) 0.024(2) Uani 0.5 1 d . U P A -1
N4 N 0.6442(7) 0.8877(7) 0.1934(8) 0.022(2) Uani 0.5 1 d . U P A -1
O2 O 0.8136(6) 0.5583(6) -0.1889(7) 0.033(2) Uani 0.5 1 d . U P A -1
O3 O 0.9031(6) 0.6685(6) -0.1891(8) 0.033(3) Uani 0.5 1 d . U P A -1
C1 C 0.6007(3) 0.8745(3) 0.4223(3) 0.0185(11) Uani 1 1 d . . . . .
C2 C 0.6699(3) 0.8998(3) 0.4621(4) 0.0210(11) Uani 1 1 d . . . . .
C3 C 0.6960(3) 0.8658(3) 0.5417(4) 0.0245(12) Uani 1 1 d . . . . .
H3 H 0.7435 0.8837 0.5674 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6547(4) 0.8075(3) 0.5835(4) 0.0288(13) Uani 1 1 d . . . . .
C5 C 0.5857(3) 0.7807(3) 0.5425(4) 0.0250(12) Uani 1 1 d . . . . .
H5 H 0.5563 0.7399 0.5694 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5603(3) 0.8131(3) 0.4640(3) 0.0196(11) Uani 1 1 d . . . . .
C7 C 0.6810(4) 0.7722(4) 0.6733(4) 0.0372(15) Uani 1 1 d . . . . .
C8 C 0.7646(5) 0.7951(6) 0.6939(6) 0.082(3) Uani 1 1 d . . . . .
H8A H 0.7671 0.8515 0.7057 0.123 Uiso 1 1 calc R U . . .
H8B H 0.7980 0.7825 0.6430 0.123 Uiso 1 1 calc R U . . .
H8C H 0.7827 0.7663 0.7462 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6279(6) 0.7996(6) 0.7451(5) 0.081(3) Uani 1 1 d . . . . .
H9A H 0.5736 0.7872 0.7293 0.121 Uiso 1 1 calc R U . . .
H9B H 0.6335 0.8564 0.7524 0.121 Uiso 1 1 calc R U . . .
H9C H 0.6415 0.7734 0.8008 0.121 Uiso 1 1 calc R U . . .
C10 C 0.6811(5) 0.6823(4) 0.6667(5) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.7019 0.6601 0.7218 0.088 Uiso 1 1 calc R U . . .
H10B H 0.7139 0.6660 0.6167 0.088 Uiso 1 1 calc R U . . .
H10C H 0.6275 0.6637 0.6576 0.088 Uiso 1 1 calc R U . . .
C11 C 0.6647(8) 0.7973(8) 0.0989(9) 0.027(4) Uani 0.5 1 d . U P A -1
C16 C 0.7100(5) 0.7541(5) 0.0322(6) 0.0299(16) Uani 0.5 1 d G U P A -1
C13 C 0.6833(5) 0.6822(5) 0.0014(7) 0.042(2) Uani 0.5 1 d G U P A -1
H13 H 0.6357 0.6611 0.0236 0.050 Uiso 0.5 1 calc R U P A -1
C12 C 0.7260(6) 0.6414(5) -0.0620(7) 0.041(2) Uani 0.5 1 d G U P A -1
H12 H 0.7077 0.5923 -0.0830 0.049 Uiso 0.5 1 calc R U P A -1
C11A C 0.7955(6) 0.6724(5) -0.0945(6) 0.039(5) Uani 0.5 1 d G U P A -1
C15 C 0.8223(5) 0.7442(6) -0.0637(7) 0.041(3) Uani 0.5 1 d G U P A -1
H15 H 0.8698 0.7654 -0.0859 0.049 Uiso 0.5 1 calc R U P A -1
C14 C 0.7796(5) 0.7850(5) -0.0003(7) 0.047(2) Uani 0.5 1 d G U P A -1
H14 H 0.7979 0.8341 0.0208 0.056 Uiso 0.5 1 calc R U P A -1
C17 C 0.8419(8) 0.6279(8) -0.1642(8) 0.0317(18) Uani 0.5 1 d . U P A -1
N5 N 1.0009(11) 0.5019(11) 0.0699(5) 0.0387(19) Uani 0.25 1 d D U P B -1
C18 C 1.0201(17) 0.4293(14) 0.0133(16) 0.040(3) Uani 0.25 1 d D U P B -1
H18A H 0.9869 0.4300 -0.0405 0.048 Uiso 0.25 1 calc R U P B -1
H18B H 1.0753 0.4325 -0.0061 0.048 Uiso 0.25 1 calc R U P B -1
C19 C 1.008(5) 0.3523(18) 0.061(5) 0.11(3) Uani 0.25 1 d D U P B -1
H19A H 1.0209 0.3088 0.0218 0.160 Uiso 0.25 1 calc R U P B -1
H19B H 1.0413 0.3504 0.1141 0.160 Uiso 0.25 1 calc R U P B -1
H19C H 0.9528 0.3479 0.0797 0.160 Uiso 0.25 1 calc R U P B -1
C18A C 0.9245(12) 0.494(2) 0.1235(14) 0.040(3) Uani 0.25 1 d D U P B -1
H18C H 0.9293 0.4489 0.1637 0.048 Uiso 0.25 1 calc R U P B -1
H18H H 0.9188 0.5417 0.1610 0.048 Uiso 0.25 1 calc R U P B -1
C19A C 0.8512(16) 0.485(3) 0.069(4) 0.042(6) Uani 0.25 1 d D U P B -1
H19D H 0.8059 0.4807 0.1085 0.063 Uiso 0.25 1 calc R U P B -1
H19E H 0.8448 0.5305 0.0301 0.063 Uiso 0.25 1 calc R U P B -1
H19F H 0.8553 0.4375 0.0328 0.063 Uiso 0.25 1 calc R U P B -1
C18B C 0.9994(18) 0.5727(13) 0.0066(15) 0.039(3) Uani 0.25 1 d D U P B -1
H18D H 1.0519 0.5793 -0.0202 0.046 Uiso 0.25 1 calc R U P B -1
H18E H 0.9619 0.5623 -0.0420 0.046 Uiso 0.25 1 calc R U P B -1
C19B C 0.976(3) 0.6479(16) 0.053(3) 0.041(9) Uani 0.25 1 d D U P B -1
H19G H 0.9764 0.6910 0.0101 0.062 Uiso 0.25 1 calc R U P B -1
H19H H 0.9241 0.6422 0.0786 0.062 Uiso 0.25 1 calc R U P B -1
H19I H 1.0141 0.6592 0.1004 0.062 Uiso 0.25 1 calc R U P B -1
C18C C 1.0648(12) 0.515(2) 0.1406(13) 0.040(3) Uani 0.25 1 d D U P B -1
H18F H 1.0506 0.5605 0.1775 0.048 Uiso 0.25 1 calc R U P B -1
H18G H 1.0669 0.4683 0.1799 0.048 Uiso 0.25 1 calc R U P B -1
C19C C 1.1447(15) 0.528(3) 0.100(2) 0.064(11) Uani 0.25 1 d D U P B -1
H19J H 1.1831 0.5357 0.1480 0.096 Uiso 0.25 1 calc R U P B -1
H19K H 1.1596 0.4823 0.0649 0.096 Uiso 0.25 1 calc R U P B -1
H19L H 1.1433 0.5745 0.0625 0.096 Uiso 0.25 1 calc R U P B -1


_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 1.995(3) . ?
Co1 O1 2.002(3) 4_465 ?
Co1 N3 2.135(13) . ?
Co1 S1 2.5451(14) 4_465 ?
Co1 Cl1 2.5972(12) . ?
S1 C2 1.776(5) . ?
S1 C6 1.794(5) 3_655 ?
S1 Co1 2.5451(14) 3_655 ?
O1 C1 1.315(6) . ?
O1 Co1 2.002(3) 3_655 ?
Cl1 Co1 2.5972(12) 2_675 ?
Cl1 Co1 2.5972(12) 3_655 ?
Cl1 Co1 2.5972(12) 4_465 ?
N1 N3 1.284(15) . ?
N1 C11 1.313(17) . ?
N2 N4 1.270(16) . ?
N2 C11 1.419(17) . ?
N3 N4 1.432(17) . ?
O2 C17 1.335(17) . ?
O3 C17 1.310(17) . ?
C1 C2 1.394(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.406(7) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(8) . ?
C4 C7 1.547(8) . ?
C5 C6 1.376(7) . ?
C5 H5 0.9500 . ?
C6 S1 1.794(5) 4_465 ?
C7 C9 1.488(10) . ?
C7 C8 1.513(10) . ?
C7 C10 1.540(9) . ?
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 1.467(12) . ?
C16 C13 1.3900 . ?
C16 C14 1.3900 . ?
C13 C12 1.3900 . ?
C13 H13 0.9500 . ?
C12 C11A 1.3900 . ?
C12 H12 0.9500 . ?
C11A C15 1.3900 . ?
C11A C17 1.520(14) . ?
C15 C14 1.3900 . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
N5 C18B 1.540(9) . ?
N5 C18 1.540(9) . ?
N5 C18A 1.540(9) . ?
N5 C18C 1.540(9) . ?
C18 C19 1.52(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A C19A 1.51(3) . ?
C18A H18C 0.9900 . ?
C18A H18H 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18B C19B 1.51(2) . ?
C18B H18D 0.9900 . ?
C18B H18E 0.9900 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C18C C19C 1.51(2) . ?
C18C H18F 0.9900 . ?
C18C H18G 0.9900 . ?
C19C H19J 0.9800 . ?
C19C H19K 0.9800 . ?
C19C H19L 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 92.8(2) . 4_465 ?
O1 Co1 N3 80.3(3) . . ?
O1 Co1 N3 165.3(3) 4_465 . ?
O1 Co1 S1 80.62(10) . 4_465 ?
O1 Co1 S1 80.35(10) 4_465 4_465 ?
N3 Co1 S1 110.9(3) . 4_465 ?
O1 Co1 Cl1 83.02(10) . . ?
O1 Co1 Cl1 82.88(10) 4_465 . ?
N3 Co1 Cl1 83.5(3) . . ?
S1 Co1 Cl1 155.88(6) 4_465 . ?
C2 S1 C6 101.1(2) . 3_655 ?
C2 S1 Co1 94.51(18) . 3_655 ?
C6 S1 Co1 94.65(17) 3_655 3_655 ?
C1 O1 Co1 125.0(3) . . ?
C1 O1 Co1 124.8(3) . 3_655 ?
Co1 O1 Co1 108.74(15) . 3_655 ?
Co1 Cl1 Co1 124.35(10) . 2_675 ?
Co1 Cl1 Co1 77.42(4) . 3_655 ?
Co1 Cl1 Co1 77.42(4) 2_675 3_655 ?
Co1 Cl1 Co1 77.42(4) . 4_465 ?
Co1 Cl1 Co1 77.42(4) 2_675 4_465 ?
Co1 Cl1 Co1 124.35(10) 3_655 4_465 ?
N3 N1 C11 108.3(11) . . ?
N4 N2 C11 104.6(11) . . ?
N1 N3 N4 107.4(11) . . ?
N1 N3 Co1 138.8(9) . . ?
N4 N3 Co1 113.5(9) . . ?
N2 N4 N3 109.5(12) . . ?
O1 C1 C2 121.3(5) . . ?
O1 C1 C6 121.6(5) . . ?
C2 C1 C6 117.1(4) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 S1 118.7(4) . . ?
C3 C2 S1 120.7(4) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C7 122.2(5) . . ?
C5 C4 C7 120.0(5) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 122.0(5) . . ?
C5 C6 S1 120.3(4) . 4_465 ?
C1 C6 S1 117.7(4) . 4_465 ?
C9 C7 C8 110.2(8) . . ?
C9 C7 C10 111.2(7) . . ?
C8 C7 C10 105.7(6) . . ?
C9 C7 C4 109.6(5) . . ?
C8 C7 C4 110.7(5) . . ?
C10 C7 C4 109.4(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 . . ?
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 . . ?
N1 C11 N2 110.2(11) . . ?
N1 C11 C16 129.6(11) . . ?
N2 C11 C16 120.2(11) . . ?
C13 C16 C14 120.0 . . ?
C13 C16 C11 119.9(6) . . ?
C14 C16 C11 120.1(6) . . ?
C12 C13 C16 120.0 . . ?
C12 C13 H13 120.0 . . ?
C16 C13 H13 120.0 . . ?
C13 C12 C11A 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11A C12 H12 120.0 . . ?
C12 C11A C15 120.0 . . ?
C12 C11A C17 119.9(8) . . ?
C15 C11A C17 120.1(8) . . ?
C14 C15 C11A 120.0 . . ?
C14 C15 H15 120.0 . . ?
C11A C15 H15 120.0 . . ?
C15 C14 C16 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C14 H14 120.0 . . ?
O3 C17 O2 132.9(13) . . ?
O3 C17 C11A 110.4(11) . . ?
O2 C17 C11A 116.7(11) . . ?
C18B N5 C18 107.1(10) . . ?
C18B N5 C18A 112.1(16) . . ?
C18 N5 C18A 113.8(16) . . ?
C18B N5 C18C 109.2(16) . . ?
C18 N5 C18C 110.2(15) . . ?
C18A N5 C18C 104.5(11) . . ?
C19 C18 N5 114(2) . . ?
C19 C18 H18A 108.8 . . ?
N5 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N5 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19A C18A N5 115(2) . . ?
C19A C18A H18C 108.4 . . ?
N5 C18A H18C 108.4 . . ?
C19A C18A H18H 108.4 . . ?
N5 C18A H18H 108.4 . . ?
H18C C18A H18H 107.5 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C19B C18B N5 112.6(19) . . ?
C19B C18B H18D 109.1 . . ?
N5 C18B H18D 109.1 . . ?
C19B C18B H18E 109.1 . . ?
N5 C18B H18E 109.1 . . ?
H18D C18B H18E 107.8 . . ?
C18B C19B H19G 109.5 . . ?
C18B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C18B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C19C C18C N5 112.7(17) . . ?
C19C C18C H18F 109.1 . . ?
N5 C18C H18F 109.1 . . ?
C19C C18C H18G 109.1 . . ?
N5 C18C H18G 109.1 . . ?
H18F C18C H18G 107.8 . . ?
C18C C19C H19J 109.5 . . ?
C18C C19C H19K 109.5 . . ?
H19J C19C H19K 109.5 . . ?
C18C C19C H19L 109.5 . . ?
H19J C19C H19L 109.5 . . ?
H19K C19C H19L 109.5 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068

# start Validation Reply Form

_vrf_CHEMW03_Co_2D               
;
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: Six DMF molecules and one CH3OH
estimated from PLATON SQUEEZE and thermal gravimetric (TGA) analysis 
were included in the molecular formula directly.
;
# end Validation Reply Form



