# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2204335'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H64 Cl Co4 N15 O18'
_chemical_formula_weight         1482.37

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.671(9)
_cell_length_b                   16.864(14)
_cell_length_c                   19.112(15)
_cell_angle_alpha                111.862(12)
_cell_angle_beta                 91.69(2)
_cell_angle_gamma                90.834(15)
_cell_volume                     3189(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89831
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11254
_reflns_number_gt                8391
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0447P)²+6.5059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11254
_refine_ls_number_parameters     804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
Co1 Co 0.39481(7) -0.14123(4) 0.17972(4) 0.0351(2) Uani 1 1 d . . . . .
Co2 Co 0.39672(7) -0.13492(4) 0.34016(4) 0.0371(2) Uani 1 1 d . . . . .
Co3 Co 0.51716(8) 0.58527(4) 0.80575(4) 0.0407(2) Uani 1 1 d . . . . .
Co4 Co 0.66289(8) 0.73854(4) 0.80327(4) 0.0404(2) Uani 1 1 d . . . . .
N1 N 0.2821(5) -0.0852(3) 0.1277(3) 0.0435(12) Uani 1 1 d . . . . .
N2 N 0.5325(5) -0.1588(3) 0.1076(3) 0.0469(13) Uani 1 1 d . . . . .
N3 N 0.3223(6) -0.2513(3) 0.1170(3) 0.0588(15) Uani 1 1 d . . . . .
N4 N 0.2987(5) -0.3003(3) 0.1460(3) 0.0595(15) Uani 1 1 d . . . . .
N5 N 0.2733(8) -0.3507(4) 0.1714(5) 0.111(3) Uani 1 1 d . . . . .
N6 N 0.3506(5) -0.2227(3) 0.3885(3) 0.0520(10) Uani 1 1 d . . . . .
N7 N 0.4153(6) -0.2738(3) 0.3840(3) 0.0520(10) Uani 1 1 d . . . . .
N8 N 0.4817(8) -0.3324(4) 0.3829(4) 0.098(2) Uani 1 1 d . . . . .
N9 N 0.8528(5) 0.2898(3) 0.3672(4) 0.0576(15) Uani 1 1 d . . . . .
N10 N 0.4044(5) 0.5015(3) 0.7275(3) 0.0510(14) Uani 1 1 d . . . . .
N11 N 0.5497(6) 0.5087(3) 0.8620(3) 0.0586(16) Uani 1 1 d . . . . .
N12 N 0.3784(6) 0.6289(3) 0.8706(3) 0.0602(16) Uani 1 1 d . . . . .
N13 N 0.3206(5) 0.6871(4) 0.8666(3) 0.0503(13) Uani 1 1 d . . . . .
N14 N 0.2626(6) 0.7433(5) 0.8662(3) 0.085(2) Uani 1 1 d . . . . .
N15 N 1.0891(6) 0.3159(5) 0.5441(3) 0.0753(19) Uani 1 1 d . . . . .
O1 O 0.2743(3) -0.1291(2) 0.25822(19) 0.0358(9) Uani 1 1 d . . . . .
O2 O 0.4925(4) -0.1892(2) 0.2422(2) 0.0367(9) Uani 1 1 d . . . . .
O3 O 0.2372(4) -0.0555(2) 0.4073(2) 0.0431(10) Uani 1 1 d . . . . .
O4 O 0.5961(4) -0.1466(3) 0.3797(2) 0.0534(11) Uani 1 1 d . . . . .
O5 O 0.4727(3) -0.0292(2) 0.23288(19) 0.0355(9) Uani 1 1 d . . . . .
O6 O 0.4710(4) -0.0134(2) 0.3557(2) 0.0401(9) Uani 1 1 d . . . . .
O7 O 0.8808(5) 0.3111(4) 0.3157(3) 0.0950(19) Uani 1 1 d . . . . .
O8 O 0.8968(6) 0.3248(4) 0.4305(3) 0.102(2) Uani 1 1 d . . . . .
O9 O 0.4994(3) 0.6705(2) 0.7596(2) 0.0373(9) Uani 1 1 d . . . . .
O10 O 0.6316(4) 0.6751(2) 0.8741(2) 0.0446(10) Uani 1 1 d . . . . .
O11 O 0.6312(4) 0.7565(2) 0.6947(2) 0.0485(10) Uani 1 1 d . . . . .
O12 O 0.8450(4) 0.7573(3) 0.8721(3) 0.0631(12) Uani 1 1 d . . . . .
O13 O 0.6528(4) 0.5285(2) 0.7434(2) 0.0417(10) Uani 1 1 d . . . . .
O14 O 0.7658(4) 0.6375(2) 0.7324(2) 0.0484(11) Uani 1 1 d . . . . .
O15 O 1.0676(6) 0.2399(4) 0.5318(3) 0.104(2) Uani 1 1 d . . . . .
O16 O 1.1798(6) 0.3405(4) 0.5205(4) 0.115(2) Uani 1 1 d . . . . .
Cl1 Cl 0.64888(17) 0.88537(9) 0.86585(9) 0.0579(4) Uani 1 1 d . . . . .
C1 C 0.1601(7) -0.0795(5) 0.4569(4) 0.070(2) Uani 1 1 d . . . . .
H1A H 0.210083 -0.107494 0.482872 0.105 Uiso 1 1 calc R U . . .
H1B H 0.093629 -0.117672 0.427965 0.105 Uiso 1 1 calc R U . . .
H1C H 0.124988 -0.029285 0.492911 0.105 Uiso 1 1 calc R U . . .
C2 C 0.1714(5) -0.0234(3) 0.3592(3) 0.0407(14) Uani 1 1 d . . . . .
C3 C 0.0884(6) 0.0419(4) 0.3848(4) 0.0575(18) Uani 1 1 d . . . . .
H3 H 0.075168 0.068707 0.436109 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0244(7) 0.0672(4) 0.3323(5) 0.070(2) Uani 1 1 d . . . . .
H4 H -0.032497 0.111009 0.348826 0.084 Uiso 1 1 calc R U . . .
C5 C 0.0441(6) 0.0287(4) 0.2569(4) 0.0611(19) Uani 1 1 d . . . . .
H5 H 0.000612 0.046569 0.222763 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1293(6) -0.0375(4) 0.2306(3) 0.0469(15) Uani 1 1 d . . . . .
C7 C 0.1948(5) -0.0636(3) 0.2819(3) 0.0355(13) Uani 1 1 d . . . . .
C8 C 0.1491(6) -0.0849(4) 0.1484(4) 0.0528(16) Uani 1 1 d . . . . .
H8A H 0.118919 -0.143459 0.134391 0.063 Uiso 1 1 calc R U . . .
H8B H 0.099533 -0.059118 0.119484 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2846(7) -0.1140(4) 0.0434(3) 0.0588(18) Uani 1 1 d . . . . .
H9A H 0.249768 -0.171842 0.020854 0.071 Uiso 1 1 calc R U . . .
H9B H 0.232003 -0.077430 0.026857 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4146(7) -0.1120(4) 0.0161(4) 0.063(2) Uani 1 1 d . . . . .
H10A H 0.452829 -0.055929 0.043080 0.076 Uiso 1 1 calc R U . . .
H10B H 0.409105 -0.120782 -0.037067 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4974(7) -0.1786(4) 0.0265(3) 0.062(2) Uani 1 1 d . . . . .
H11A H 0.453993 -0.233884 0.005909 0.074 Uiso 1 1 calc R U . . .
H11B H 0.573051 -0.182225 -0.001319 0.074 Uiso 1 1 calc R U . . .
C12 C 0.6257(7) -0.2229(4) 0.1122(4) 0.0594(19) Uani 1 1 d . . . . .
H12A H 0.582352 -0.277432 0.101126 0.071 Uiso 1 1 calc R U . . .
H12B H 0.687248 -0.230695 0.073987 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6920(6) -0.1968(4) 0.1878(4) 0.0535(17) Uani 1 1 d . . . . .
C14 C 0.8229(8) -0.1931(5) 0.1965(5) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.871925 -0.204132 0.154591 0.094 Uiso 1 1 calc R U . . .
C15 C 0.8793(8) -0.1731(6) 0.2670(6) 0.099(3) Uani 1 1 d . . . . .
H15 H 0.966284 -0.170178 0.272953 0.118 Uiso 1 1 calc R U . . .
C16 C 0.8057(7) -0.1574(5) 0.3287(5) 0.078(2) Uani 1 1 d . . . . .
H16 H 0.844094 -0.144645 0.376074 0.093 Uiso 1 1 calc R U . . .
C17 C 0.6773(6) -0.1602(4) 0.3218(4) 0.0491(16) Uani 1 1 d . . . . .
C18 C 0.6193(6) -0.1808(3) 0.2496(3) 0.0410(14) Uani 1 1 d . . . . .
C19 C 0.6424(8) -0.1312(6) 0.4535(4) 0.100(3) Uani 1 1 d . . . . .
H19A H 0.573972 -0.118859 0.487138 0.150 Uiso 1 1 calc R U . . .
H19B H 0.700645 -0.083363 0.469288 0.150 Uiso 1 1 calc R U . . .
H19C H 0.684070 -0.180890 0.454414 0.150 Uiso 1 1 calc R U . . .
C20 C 0.5039(5) 0.0080(3) 0.3027(3) 0.0319(12) Uani 1 1 d . . . . .
C21 C 0.5909(5) 0.0859(3) 0.3211(3) 0.0334(12) Uani 1 1 d . . . . .
C22 C 0.6386(5) 0.1280(3) 0.3944(3) 0.0410(14) Uani 1 1 d . . . . .
H22 H 0.613655 0.110519 0.432729 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7234(6) 0.1961(3) 0.4102(3) 0.0455(15) Uani 1 1 d . . . . .
H23 H 0.756118 0.224937 0.458960 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7580(5) 0.2197(3) 0.3515(3) 0.0417(14) Uani 1 1 d . . . . .
C25 C 0.7086(6) 0.1817(4) 0.2791(3) 0.0469(15) Uani 1 1 d . . . . .
H25 H 0.731743 0.200638 0.241255 0.056 Uiso 1 1 calc R U . . .
C26 C 0.6229(6) 0.1140(3) 0.2644(3) 0.0451(15) Uani 1 1 d . . . . .
H26 H 0.586880 0.087503 0.216130 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7168(8) 0.7985(5) 0.6626(4) 0.080(2) Uani 1 1 d . . . . .
H27A H 0.765517 0.841166 0.702186 0.119 Uiso 1 1 calc R U . . .
H27B H 0.670635 0.825079 0.633783 0.119 Uiso 1 1 calc R U . . .
H27C H 0.771681 0.757254 0.630206 0.119 Uiso 1 1 calc R U . . .
C28 C 0.5517(6) 0.6924(3) 0.6471(3) 0.0437(15) Uani 1 1 d . . . . .
C29 C 0.5323(7) 0.6718(4) 0.5704(4) 0.0550(17) Uani 1 1 d . . . . .
H29 H 0.577681 0.700727 0.546046 0.066 Uiso 1 1 calc R U . . .
C30 C 0.4450(7) 0.6078(4) 0.5297(4) 0.0639(19) Uani 1 1 d . . . . .
H30 H 0.431890 0.594276 0.478133 0.077 Uiso 1 1 calc R U . . .
C31 C 0.3779(6) 0.5645(4) 0.5655(4) 0.0570(17) Uani 1 1 d . . . . .
H31 H 0.319119 0.522230 0.538111 0.068 Uiso 1 1 calc R U . . .
C32 C 0.3979(6) 0.5838(3) 0.6426(3) 0.0461(15) Uani 1 1 d . . . . .
C33 C 0.4834(5) 0.6480(3) 0.6840(3) 0.0390(14) Uani 1 1 d . . . . .
C34 C 0.3242(6) 0.5404(4) 0.6844(4) 0.0550(17) Uani 1 1 d . . . . .
H34A H 0.270698 0.581729 0.719057 0.066 Uiso 1 1 calc R U . . .
H34B H 0.270413 0.496010 0.648534 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3211(7) 0.4438(5) 0.7502(5) 0.077(2) Uani 1 1 d . . . . .
H35A H 0.279322 0.402597 0.705378 0.093 Uiso 1 1 calc R U . . .
H35B H 0.257085 0.477486 0.782186 0.093 Uiso 1 1 calc R U . . .
C36 C 0.3906(9) 0.3962(5) 0.7918(5) 0.087(3) Uani 1 1 d . . . . .
H36A H 0.333660 0.354316 0.798298 0.104 Uiso 1 1 calc R U . . .
H36B H 0.458252 0.365584 0.761234 0.104 Uiso 1 1 calc R U . . .
C37 C 0.4441(8) 0.4532(4) 0.8677(4) 0.080(3) Uani 1 1 d . . . . .
H37A H 0.378550 0.488789 0.896407 0.097 Uiso 1 1 calc R U . . .
H37B H 0.473518 0.418128 0.894890 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6043(9) 0.5555(5) 0.9403(4) 0.076(2) Uani 1 1 d . . . . .
H38A H 0.545942 0.598295 0.968501 0.091 Uiso 1 1 calc R U . . .
H38B H 0.613846 0.515397 0.965481 0.091 Uiso 1 1 calc R U . . .
C39 C 0.7268(9) 0.5978(5) 0.9417(4) 0.072(2) Uani 1 1 d . . . . .
C40 C 0.8347(12) 0.5834(7) 0.9786(6) 0.116(4) Uani 1 1 d . . . . .
H40 H 0.830831 0.544048 1.002048 0.140 Uiso 1 1 calc R U . . .
C41 C 0.9456(13) 0.6261(8) 0.9806(7) 0.148(5) Uani 1 1 d . . . . .
H41 H 1.015691 0.616128 1.005986 0.178 Uiso 1 1 calc R U . . .
C42 C 0.9541(10) 0.6842(6) 0.9451(6) 0.113(3) Uani 1 1 d . . . . .
H42 H 1.029885 0.712790 0.946431 0.136 Uiso 1 1 calc R U . . .
C43 C 0.8498(8) 0.6997(4) 0.9078(4) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.7347(7) 0.6575(4) 0.9068(4) 0.0563(18) Uani 1 1 d . . . . .
C45 C 0.9604(7) 0.7881(6) 0.8538(6) 0.115(4) Uani 1 1 d . . . . .
H45A H 0.944635 0.836724 0.840541 0.173 Uiso 1 1 calc R U . . .
H45B H 0.995851 0.743807 0.812006 0.173 Uiso 1 1 calc R U . . .
H45C H 1.017970 0.804433 0.896668 0.173 Uiso 1 1 calc R U . . .
C46 C 0.7443(5) 0.5606(3) 0.7200(3) 0.0389(13) Uani 1 1 d . . . . .
C47 C 0.8341(5) 0.4958(3) 0.6728(3) 0.0413(14) Uani 1 1 d . . . . .
C48 C 0.9229(5) 0.5194(4) 0.6316(3) 0.0461(15) Uani 1 1 d . . . . .
H48 H 0.926251 0.575108 0.633083 0.055 Uiso 1 1 calc R U . . .
C49 C 1.0059(6) 0.4607(4) 0.5886(4) 0.0563(17) Uani 1 1 d . . . . .
H49 H 1.063647 0.475807 0.559907 0.068 Uiso 1 1 calc R U . . .
C50 C 1.0013(6) 0.3787(4) 0.5891(3) 0.0494(16) Uani 1 1 d . . . . .
C51 C 0.9148(7) 0.3536(4) 0.6282(4) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.911903 0.297627 0.625980 0.081 Uiso 1 1 calc R U . . .
C52 C 0.8312(7) 0.4126(4) 0.6713(4) 0.0599(19) Uani 1 1 d . . . . .
H52 H 0.773149 0.396494 0.699235 0.072 Uiso 1 1 calc R U . . .
H1N H 0.315(6) -0.031(4) 0.148(4) 0.072 Uiso 1 1 d . U . . .
H2N H 0.575(6) -0.111(4) 0.123(4) 0.072 Uiso 1 1 d . U . . .
H10N H 0.444(6) 0.465(4) 0.691(4) 0.072 Uiso 1 1 d . U . . .
H11N H 0.595(7) 0.471(4) 0.834(4) 0.072 Uiso 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
Co1 N3 1.931(5) . ?
Co1 O5 1.940(4) . ?
Co1 O2 1.959(4) . ?
Co1 O1 1.960(4) . ?
Co1 N2 1.993(5) . ?
Co1 N1 1.998(5) . ?
Co2 O1 2.041(4) . ?
Co2 O2 2.062(4) . ?
Co2 N6 2.077(5) . ?
Co2 O6 2.098(4) . ?
Co2 O4 2.273(5) . ?
Co2 O3 2.292(4) . ?
Co3 O13 1.930(4) . ?
Co3 N12 1.931(5) . ?
Co3 O9 1.954(4) . ?
Co3 O10 1.968(4) . ?
Co3 N10 1.987(6) . ?
Co3 N11 1.993(5) . ?
Co4 O10 2.046(4) . ?
Co4 O9 2.050(4) . ?
Co4 O14 2.090(4) . ?
Co4 O11 2.223(4) . ?
Co4 O12 2.265(5) . ?
Co4 Cl1 2.324(2) . ?
N1 C8 1.484(8) . ?
N1 C9 1.501(7) . ?
N1 H1N 0.91(7) . ?
N2 C11 1.494(8) . ?
N2 C12 1.504(8) . ?
N2 H2N 0.86(7) . ?
N3 N4 1.182(7) . ?
N4 N5 1.157(8) . ?
N6 N7 1.092(7) . ?
N7 N8 1.218(8) . ?
N9 O8 1.208(7) . ?
N9 O7 1.212(7) . ?
N9 C24 1.480(7) . ?
N10 C34 1.490(8) . ?
N10 C35 1.496(8) . ?
N10 H10N 0.87(7) . ?
N11 C37 1.486(9) . ?
N11 C38 1.503(9) . ?
N11 H11N 0.84(7) . ?
N12 N13 1.192(7) . ?
N13 N14 1.142(8) . ?
N15 O16 1.211(8) . ?
N15 O15 1.231(8) . ?
N15 C50 1.462(8) . ?
O1 C7 1.350(6) . ?
O2 C18 1.356(7) . ?
O3 C2 1.405(7) . ?
O3 C1 1.435(7) . ?
O4 C17 1.379(7) . ?
O4 C19 1.408(8) . ?
O5 C20 1.276(6) . ?
O6 C20 1.254(6) . ?
O9 C33 1.356(6) . ?
O10 C44 1.339(8) . ?
O11 C28 1.383(7) . ?
O11 C27 1.432(7) . ?
O12 C43 1.379(8) . ?
O12 C45 1.431(9) . ?
O13 C46 1.280(6) . ?
O14 C46 1.244(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.375(8) . ?
C2 C7 1.409(8) . ?
C3 C4 1.393(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(8) . ?
C6 C8 1.498(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.501(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.507(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.496(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.377(8) . ?
C13 C14 1.399(10) . ?
C14 C15 1.379(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.521(7) . ?
C21 C26 1.385(7) . ?
C21 C22 1.390(7) . ?
C22 C23 1.387(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.374(8) . ?
C25 C26 1.391(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.383(8) . ?
C28 C33 1.412(7) . ?
C29 C30 1.394(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.396(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.386(8) . ?
C32 C34 1.499(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.510(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.500(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.475(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.403(12) . ?
C39 C44 1.403(9) . ?
C40 C41 1.368(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.388(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.407(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.508(7) . ?
C47 C52 1.392(8) . ?
C47 C48 1.395(8) . ?
C48 C49 1.378(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.361(9) . ?
C51 C52 1.386(8) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

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
N3 Co1 O5 173.91(19) . . ?
N3 Co1 O2 92.9(2) . . ?
O5 Co1 O2 90.91(16) . . ?
N3 Co1 O1 91.47(19) . . ?
O5 Co1 O1 93.87(15) . . ?
O2 Co1 O1 80.60(16) . . ?
N3 Co1 N2 89.5(2) . . ?
O5 Co1 N2 85.61(18) . . ?
O2 Co1 N2 92.1(2) . . ?
O1 Co1 N2 172.69(19) . . ?
N3 Co1 N1 89.8(2) . . ?
O5 Co1 N1 87.05(18) . . ?
O2 Co1 N1 172.62(18) . . ?
O1 Co1 N1 92.45(19) . . ?
N2 Co1 N1 94.8(2) . . ?
O1 Co2 O2 76.29(16) . . ?
O1 Co2 N6 116.03(19) . . ?
O2 Co2 N6 112.46(18) . . ?
O1 Co2 O6 90.41(15) . . ?
O2 Co2 O6 91.02(14) . . ?
N6 Co2 O6 147.54(18) . . ?
O1 Co2 O4 149.70(15) . . ?
O2 Co2 O4 75.35(16) . . ?
N6 Co2 O4 84.8(2) . . ?
O6 Co2 O4 79.68(16) . . ?
O1 Co2 O3 76.66(15) . . ?
O2 Co2 O3 151.98(14) . . ?
N6 Co2 O3 86.08(19) . . ?
O6 Co2 O3 81.99(15) . . ?
O4 Co2 O3 129.13(16) . . ?
O13 Co3 N12 172.72(19) . . ?
O13 Co3 O9 94.22(15) . . ?
N12 Co3 O9 92.7(2) . . ?
O13 Co3 O10 91.96(17) . . ?
N12 Co3 O10 91.5(2) . . ?
O9 Co3 O10 80.90(17) . . ?
O13 Co3 N10 86.0(2) . . ?
N12 Co3 N10 91.3(3) . . ?
O9 Co3 N10 92.44(19) . . ?
O10 Co3 N10 172.89(18) . . ?
O13 Co3 N11 86.1(2) . . ?
N12 Co3 N11 87.4(2) . . ?
O9 Co3 N11 173.0(2) . . ?
O10 Co3 N11 92.1(2) . . ?
N10 Co3 N11 94.6(2) . . ?
O10 Co4 O9 76.83(16) . . ?
O10 Co4 O14 91.45(16) . . ?
O9 Co4 O14 90.07(16) . . ?
O10 Co4 O11 151.91(16) . . ?
O9 Co4 O11 76.46(15) . . ?
O14 Co4 O11 80.08(16) . . ?
O10 Co4 O12 75.93(18) . . ?
O9 Co4 O12 150.38(16) . . ?
O14 Co4 O12 79.23(18) . . ?
O11 Co4 O12 127.57(17) . . ?
O10 Co4 Cl1 111.26(13) . . ?
O9 Co4 Cl1 117.24(12) . . ?
O14 Co4 Cl1 147.23(12) . . ?
O11 Co4 Cl1 88.73(11) . . ?
O12 Co4 Cl1 83.68(12) . . ?
C8 N1 C9 107.7(5) . . ?
C8 N1 Co1 113.3(4) . . ?
C9 N1 Co1 118.5(4) . . ?
C8 N1 H1N 109(4) . . ?
C9 N1 H1N 109(4) . . ?
Co1 N1 H1N 99(4) . . ?
C11 N2 C12 108.5(5) . . ?
C11 N2 Co1 118.0(4) . . ?
C12 N2 Co1 113.2(4) . . ?
C11 N2 H2N 107(5) . . ?
C12 N2 H2N 104(5) . . ?
Co1 N2 H2N 105(5) . . ?
N4 N3 Co1 117.9(4) . . ?
N5 N4 N3 177.0(7) . . ?
N7 N6 Co2 118.9(5) . . ?
N6 N7 N8 175.0(7) . . ?
O8 N9 O7 122.5(6) . . ?
O8 N9 C24 119.5(6) . . ?
O7 N9 C24 117.9(6) . . ?
C34 N10 C35 107.1(5) . . ?
C34 N10 Co3 113.8(4) . . ?
C35 N10 Co3 118.6(5) . . ?
C34 N10 H10N 100(5) . . ?
C35 N10 H10N 101(5) . . ?
Co3 N10 H10N 114(5) . . ?
C37 N11 C38 107.6(5) . . ?
C37 N11 Co3 117.8(5) . . ?
C38 N11 Co3 113.0(4) . . ?
C37 N11 H11N 99(5) . . ?
C38 N11 H11N 115(5) . . ?
Co3 N11 H11N 104(5) . . ?
N13 N12 Co3 120.2(4) . . ?
N14 N13 N12 176.6(7) . . ?
O16 N15 O15 122.6(7) . . ?
O16 N15 C50 118.9(7) . . ?
O15 N15 C50 118.5(7) . . ?
C7 O1 Co1 122.5(3) . . ?
C7 O1 Co2 114.3(3) . . ?
Co1 O1 Co2 98.34(17) . . ?
C18 O2 Co1 122.0(3) . . ?
C18 O2 Co2 115.9(3) . . ?
Co1 O2 Co2 97.68(16) . . ?
C2 O3 C1 114.7(5) . . ?
C2 O3 Co2 107.1(3) . . ?
C1 O3 Co2 124.9(4) . . ?
C17 O4 C19 120.5(6) . . ?
C17 O4 Co2 110.5(4) . . ?
C19 O4 Co2 128.5(4) . . ?
C20 O5 Co1 129.7(3) . . ?
C20 O6 Co2 123.6(3) . . ?
C33 O9 Co3 121.9(3) . . ?
C33 O9 Co4 113.6(3) . . ?
Co3 O9 Co4 97.60(17) . . ?
C44 O10 Co3 122.5(4) . . ?
C44 O10 Co4 115.3(4) . . ?
Co3 O10 Co4 97.29(18) . . ?
C28 O11 C27 118.9(5) . . ?
C28 O11 Co4 110.0(3) . . ?
C27 O11 Co4 125.5(4) . . ?
C43 O12 C45 118.6(6) . . ?
C43 O12 Co4 110.1(4) . . ?
C45 O12 Co4 124.5(5) . . ?
C46 O13 Co3 129.3(3) . . ?
C46 O14 Co4 124.9(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 123.0(5) . . ?
C3 C2 C7 121.6(6) . . ?
O3 C2 C7 115.4(5) . . ?
C2 C3 C4 118.6(6) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 C8 117.8(5) . . ?
C5 C6 C8 122.6(6) . . ?
O1 C7 C6 120.9(5) . . ?
O1 C7 C2 120.3(5) . . ?
C6 C7 C2 118.6(5) . . ?
N1 C8 C6 113.6(5) . . ?
N1 C8 H8A 108.8 . . ?
C6 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 N1 112.5(5) . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 113.2(6) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 C10 112.1(5) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 N2 113.0(5) . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
N2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 120.0(7) . . ?
C18 C13 C12 117.4(6) . . ?
C14 C13 C12 122.4(7) . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.5(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 O4 125.8(7) . . ?
C16 C17 C18 119.0(7) . . ?
O4 C17 C18 115.1(5) . . ?
O2 C18 C13 121.2(6) . . ?
O2 C18 C17 118.9(5) . . ?
C13 C18 C17 119.7(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O5 126.9(5) . . ?
O6 C20 C21 118.3(5) . . ?
O5 C20 C21 114.8(4) . . ?
C26 C21 C22 120.4(5) . . ?
C26 C21 C20 119.6(5) . . ?
C22 C21 C20 120.0(5) . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 123.4(5) . . ?
C25 C24 N9 118.2(5) . . ?
C23 C24 N9 118.4(5) . . ?
C24 C25 C26 117.7(5) . . ?
C24 C25 H25 121.2 . . ?
C26 C25 H25 121.2 . . ?
C21 C26 C25 120.4(5) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
O11 C27 H27A 109.5 . . ?
O11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O11 126.1(5) . . ?
C29 C28 C33 119.9(6) . . ?
O11 C28 C33 114.0(5) . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.3(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 C34 117.8(5) . . ?
C31 C32 C34 122.1(6) . . ?
O9 C33 C32 120.8(5) . . ?
O9 C33 C28 119.6(5) . . ?
C32 C33 C28 119.5(5) . . ?
N10 C34 C32 113.3(5) . . ?
N10 C34 H34A 108.9 . . ?
C32 C34 H34A 108.9 . . ?
N10 C34 H34B 108.9 . . ?
C32 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
N10 C35 C36 113.4(6) . . ?
N10 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N10 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.6(6) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N11 C37 C36 112.3(6) . . ?
N11 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
N11 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 N11 113.4(6) . . ?
C39 C38 H38A 108.9 . . ?
N11 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
N11 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C44 118.4(9) . . ?
C40 C39 C38 123.2(8) . . ?
C44 C39 C38 118.3(7) . . ?
C41 C40 C39 121.3(9) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 120.4(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.0(10) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
O12 C43 C42 125.7(8) . . ?
O12 C43 C44 114.2(6) . . ?
C42 C43 C44 120.0(8) . . ?
O10 C44 C39 119.5(7) . . ?
O10 C44 C43 120.6(6) . . ?
C39 C44 C43 119.8(7) . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O14 C46 O13 127.3(5) . . ?
O14 C46 C47 118.5(5) . . ?
O13 C46 C47 114.2(5) . . ?
C52 C47 C48 119.4(5) . . ?
C52 C47 C46 120.6(5) . . ?
C48 C47 C46 120.0(5) . . ?
C49 C48 C47 120.5(6) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C51 C50 C49 122.2(6) . . ?
C51 C50 N15 118.6(6) . . ?
C49 C50 N15 119.2(6) . . ?
C50 C51 C52 119.3(6) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.4 . . ?
C51 C52 C47 120.1(6) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A N6 0.96 2.63 3.102(9) 110.8 .
C25 H25 N14 0.93 2.56 3.472(9) 165.9 2_666
C36 H36B N8 0.97 2.70 3.436(12) 133.2 2_656
C45 H45B O7 0.96 2.66 3.541(13) 152.4 2_766
N1 H1N Cl1 0.91(7) 2.59(7) 3.395(6) 147(5) 2_666
N10 H10N N8 0.87(7) 2.32(7) 3.137(9) 157(6) 2_656
N11 H11N N5 0.84(7) 2.45(7) 3.166(10) 143(6) 2_656

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2204336'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-08-09 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H37 Cl0.50 Co2 N7.50 O11.50'
_chemical_formula_weight         810.24

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.8154(13)
_cell_length_b                   16.5565(13)
_cell_length_c                   23.0218(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.489(2)
_cell_angle_gamma                90
_cell_volume                     7093.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.789
_cell_measurement_theta_max      25.074

_exptl_crystal_description       brown
_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             3344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   'MULTI SCAN'
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 QUEST AREA DETECTOR'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88692
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.789
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_full        25.074
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12555
_reflns_number_gt                8904
_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.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1346P)²+14.6631P] 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         12549
_refine_ls_number_parameters     939
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2439
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.074
_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 0.71737(4) 0.40453(5) 0.62788(3) 0.0469(2) Uani 1 1 d . . . . .
Co2 Co 0.66545(5) 0.28821(5) 0.53054(3) 0.0543(3) Uani 1 1 d . . . . .
Co3 Co 0.68500(4) 0.39995(5) 0.20597(3) 0.0475(2) Uani 1 1 d . . . . .
Co4 Co 0.65800(5) 0.29964(5) 0.09698(4) 0.0580(3) Uani 1 1 d . . . . .
N1 N 0.7967(3) 0.3978(3) 0.6939(2) 0.0595(14) Uani 1 1 d . . . . .
H1N H 0.779805 0.361261 0.722463 0.071 Uiso 1 1 calc R U . . .
N2 N 0.6648(3) 0.4902(3) 0.6646(2) 0.0577(13) Uani 1 1 d . . . . .
H2N H 0.635528 0.461563 0.689913 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7694(3) 0.4870(4) 0.5925(3) 0.0683(15) Uani 1 1 d . . . . .
N4 N 0.7705(4) 0.4802(4) 0.5421(3) 0.0835(19) Uani 1 1 d . . . . .
N5 N 0.7726(6) 0.4779(7) 0.4921(4) 0.145(4) Uani 1 1 d . . . . .
N6 N 0.6722(4) 0.2884(5) 0.4452(2) 0.086(2) Uani 1 1 d . . . . .
N7 N 0.7134(4) 0.2733(5) 0.4150(3) 0.091(2) Uani 1 1 d . . . . .
N8 N 0.7524(6) 0.2665(7) 0.3813(5) 0.144(4) Uani 1 1 d . U . . .
N9 N 0.4867(4) 0.0934(4) 0.8146(3) 0.0761(17) Uani 1 1 d . . . . .
N10 N 0.7613(3) 0.4807(3) 0.2312(2) 0.0534(12) Uani 1 1 d . . . . .
H10N H 0.805134 0.449491 0.243698 0.064 Uiso 1 1 calc R U . . .
N11 N 0.6626(3) 0.3768(3) 0.2863(2) 0.0554(13) Uani 1 1 d . . . . .
H11N H 0.697682 0.336292 0.303024 0.067 Uiso 1 1 calc R U . . .
N12 N 0.6145(3) 0.4845(3) 0.1967(3) 0.0676(15) Uani 1 1 d . . . . .
N13 N 0.5690(4) 0.4795(4) 0.1559(3) 0.0723(16) Uani 1 1 d . . . . .
N14 N 0.5238(5) 0.4791(5) 0.1174(5) 0.128(3) Uani 1 1 d . . . . .
N15 N 1.0390(4) 0.1006(4) 0.2802(3) 0.0744(17) Uani 1 1 d . . . . .
O1 O 0.7577(2) 0.3201(2) 0.58284(17) 0.0521(10) Uani 1 1 d . . . . .
O2 O 0.6439(2) 0.4002(2) 0.55951(16) 0.0516(10) Uani 1 1 d . . . . .
O3 O 0.7313(3) 0.1725(3) 0.5410(2) 0.0758(14) Uani 1 1 d . . . . .
O4 O 0.5448(3) 0.3022(3) 0.5024(2) 0.0752(14) Uani 1 1 d . . . . .
O5 O 0.6677(2) 0.3267(2) 0.67138(16) 0.0465(9) Uani 1 1 d . . . . .
O6 O 0.6258(2) 0.2374(3) 0.60082(16) 0.0578(11) Uani 1 1 d . . . . .
O7 O 0.5198(4) 0.0643(5) 0.8597(3) 0.123(2) Uani 1 1 d . U . . .
O8 O 0.4232(3) 0.0833(4) 0.7990(3) 0.103(2) Uani 1 1 d . . . . .
O9 O 0.6995(2) 0.4092(2) 0.12427(17) 0.0527(10) Uani 1 1 d . . . . .
O10 O 0.6148(2) 0.3216(2) 0.17034(18) 0.0559(10) Uani 1 1 d . . . . .
O11 O 0.7385(5) 0.3224(4) 0.0390(3) 0.1229(19) Uani 1 1 d . . . . .
O12 O 0.5981(4) 0.1856(4) 0.1094(3) 0.1090(15) Uani 1 1 d . . . . .
O13 O 0.7609(2) 0.3209(2) 0.22336(16) 0.0489(9) Uani 1 1 d . . . . .
O14 O 0.7445(2) 0.2391(3) 0.14437(18) 0.0564(10) Uani 1 1 d . . . . .
O15 O 1.0761(4) 0.1218(4) 0.3249(3) 0.110(2) Uani 1 1 d . . . . .
O16 O 1.0545(3) 0.0447(4) 0.2497(3) 0.104(2) Uani 1 1 d . . . . .
C1 C 0.8108(11) 0.1063(12) 0.4700(8) 0.099(7) Uani 0.483(14) 1 d . U P A 1
H1A H 0.801965 0.135506 0.433623 0.148 Uiso 0.483(14) 1 calc R U P A 1
H1B H 0.824648 0.051947 0.462619 0.148 Uiso 0.483(14) 1 calc R U P A 1
H1C H 0.848629 0.132282 0.495898 0.148 Uiso 0.483(14) 1 calc R U P A 1
C2 C 0.7372(11) 0.1052(12) 0.5007(10) 0.085(6) Uani 0.483(14) 1 d . . P A 1
H2A H 0.695994 0.106202 0.469966 0.102 Uiso 0.483(14) 1 calc R U P A 1
H2B H 0.735581 0.054855 0.522040 0.102 Uiso 0.483(14) 1 calc R U P A 1
C2X C 0.7002(13) 0.0898(10) 0.5277(8) 0.091(6) Uani 0.517(14) 1 d . . P A 2
H2X1 H 0.739643 0.053737 0.523070 0.109 Uiso 0.517(14) 1 calc R U P A 2
H2X2 H 0.669520 0.092461 0.490038 0.109 Uiso 0.517(14) 1 calc R U P A 2
C1X C 0.6568(12) 0.0506(10) 0.5716(8) 0.113(8) Uani 0.517(14) 1 d . . P A 2
H1X1 H 0.688324 0.037314 0.606959 0.170 Uiso 0.517(14) 1 calc R U P A 2
H1X2 H 0.634190 0.002368 0.554706 0.170 Uiso 0.517(14) 1 calc R U P A 2
H1X3 H 0.620699 0.087709 0.580486 0.170 Uiso 0.517(14) 1 calc R U P A 2
C3 C 0.7837(4) 0.1792(4) 0.5888(3) 0.0637(17) Uani 1 1 d . . . . .
C4 C 0.8246(5) 0.1164(5) 0.6150(4) 0.088(2) Uani 1 1 d . . . . .
H4 H 0.816952 0.063975 0.600842 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8774(5) 0.1318(7) 0.6628(4) 0.098(3) Uani 1 1 d . . . . .
H5 H 0.905230 0.089626 0.680423 0.118 Uiso 1 1 calc R U . . .
C6 C 0.8884(4) 0.2079(6) 0.6838(4) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.922538 0.216997 0.716689 0.103 Uiso 1 1 calc R U . . .
C7 C 0.8497(4) 0.2725(5) 0.6570(3) 0.0654(18) Uani 1 1 d . . . . .
C8 C 0.7967(3) 0.2576(4) 0.6102(3) 0.0541(15) Uani 1 1 d . . . . .
C9 C 0.8625(4) 0.3580(5) 0.6764(3) 0.074(2) Uani 1 1 d . . . . .
H9A H 0.878193 0.388617 0.644682 0.089 Uiso 1 1 calc R U . . .
H9B H 0.900911 0.359326 0.709498 0.089 Uiso 1 1 calc R U . . .
C10 C 0.8205(5) 0.4718(5) 0.7271(3) 0.082(2) Uani 1 1 d . . . . .
H10A H 0.841377 0.508847 0.701614 0.098 Uiso 1 1 calc R U . . .
H10B H 0.857338 0.458023 0.759610 0.098 Uiso 1 1 calc R U . . .
C11 C 0.7581(5) 0.5133(5) 0.7506(4) 0.090(3) Uani 1 1 d . . . . .
H11A H 0.733244 0.474023 0.771513 0.108 Uiso 1 1 calc R U . . .
H11B H 0.776979 0.554934 0.778298 0.108 Uiso 1 1 calc R U . . .
C12 C 0.7053(5) 0.5509(4) 0.7026(3) 0.080(2) Uani 1 1 d . . . . .
H12A H 0.671906 0.584366 0.720134 0.096 Uiso 1 1 calc R U . . .
H12B H 0.731063 0.585470 0.678780 0.096 Uiso 1 1 calc R U . . .
C13 C 0.6121(4) 0.5342(4) 0.6204(3) 0.074(2) Uani 1 1 d . . . . .
H13A H 0.590930 0.577907 0.640028 0.088 Uiso 1 1 calc R U . . .
H13B H 0.637855 0.557890 0.591078 0.088 Uiso 1 1 calc R U . . .
C14 C 0.5549(4) 0.4832(4) 0.5910(3) 0.0643(18) Uani 1 1 d . . . . .
C15 C 0.4806(5) 0.5021(5) 0.5884(4) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.466803 0.546924 0.608397 0.098 Uiso 1 1 calc R U . . .
C16 C 0.4295(4) 0.4546(6) 0.5567(4) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.381207 0.468430 0.554312 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4482(4) 0.3872(6) 0.5285(3) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.412803 0.354719 0.507868 0.095 Uiso 1 1 calc R U . . .
C18 C 0.5198(3) 0.3670(5) 0.5304(3) 0.0615(17) Uani 1 1 d . . . . .
C19 C 0.5733(3) 0.4170(4) 0.5616(3) 0.0544(16) Uani 1 1 d . . . . .
C20 C 0.4955(6) 0.2467(8) 0.4733(6) 0.139(5) Uani 1 1 d . . . . .
H20A H 0.474412 0.269395 0.435825 0.166 Uiso 1 1 calc R U . . .
H20B H 0.457044 0.238222 0.496463 0.166 Uiso 1 1 calc R U . . .
C21 C 0.5282(6) 0.1689(7) 0.4631(5) 0.129(4) Uani 1 1 d . . . . .
H21A H 0.491769 0.132420 0.445127 0.193 Uiso 1 1 calc R U . . .
H21B H 0.550459 0.146867 0.499941 0.193 Uiso 1 1 calc R U . . .
H21C H 0.563734 0.176254 0.437705 0.193 Uiso 1 1 calc R U . . .
C22 C 0.6327(3) 0.2635(3) 0.6523(2) 0.0450(13) Uani 1 1 d . . . . .
C23 C 0.5976(3) 0.2180(3) 0.6955(2) 0.0446(13) Uani 1 1 d . . . . .
C24 C 0.5348(3) 0.1741(4) 0.6764(3) 0.0574(16) Uani 1 1 d . . . . .
H24 H 0.517084 0.171101 0.636530 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5000(4) 0.1362(4) 0.7160(3) 0.0587(16) Uani 1 1 d . . . . .
H25 H 0.456822 0.109804 0.703679 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5286(3) 0.1366(3) 0.7747(3) 0.0536(15) Uani 1 1 d . . . . .
C27 C 0.5926(3) 0.1754(3) 0.7962(3) 0.0504(14) Uani 1 1 d . . . . .
C28 C 0.6252(3) 0.2176(3) 0.7549(2) 0.0452(13) Uani 1 1 d . . . . .
H28 H 0.666934 0.246612 0.767604 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6276(4) 0.1773(4) 0.8598(3) 0.0691(19) Uani 1 1 d . . . . .
H29A H 0.592206 0.190427 0.884385 0.104 Uiso 1 1 calc R U . . .
H29B H 0.664899 0.217378 0.864719 0.104 Uiso 1 1 calc R U . . .
H29C H 0.647935 0.125312 0.870741 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7487(7) 0.1927(6) 0.0005(4) 0.1229(19) Uani 1 1 d D . . . .
H30A H 0.720018 0.162069 -0.029674 0.184 Uiso 1 1 calc DR U . . .
H30B H 0.730797 0.185068 0.037105 0.184 Uiso 1 1 calc R U . . .
H30C H 0.797687 0.174658 0.004464 0.184 Uiso 1 1 calc R U . . .
C31 C 0.7450(7) 0.2815(6) -0.0156(4) 0.1229(19) Uani 1 1 d D . . . .
H31A H 0.788192 0.298416 -0.030635 0.147 Uiso 1 1 calc R U . . .
H31B H 0.703685 0.292498 -0.045066 0.147 Uiso 1 1 calc R U . . .
C32 C 0.7859(4) 0.3803(4) 0.0629(3) 0.0622(17) Uani 1 1 d . . . . .
C33 C 0.8514(5) 0.3966(5) 0.0452(3) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.866019 0.367586 0.014445 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8955(4) 0.4565(5) 0.0736(3) 0.080(2) Uani 1 1 d . . . . .
H34 H 0.940308 0.466218 0.062465 0.096 Uiso 1 1 calc R U . . .
C35 C 0.8737(4) 0.5013(5) 0.1177(3) 0.0706(19) Uani 1 1 d . . . . .
H35 H 0.902995 0.542064 0.135738 0.085 Uiso 1 1 calc R U . . .
C36 C 0.8074(4) 0.4858(4) 0.1356(3) 0.0570(15) Uani 1 1 d . . . . .
C37 C 0.7634(3) 0.4244(4) 0.1081(3) 0.0518(14) Uani 1 1 d . . . . .
C38 C 0.7776(4) 0.5335(4) 0.1822(3) 0.0628(17) Uani 1 1 d . . . . .
H38A H 0.812158 0.574328 0.197869 0.075 Uiso 1 1 calc R U . . .
H38B H 0.734013 0.560785 0.164794 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7518(4) 0.5338(4) 0.2817(3) 0.0708(19) Uani 1 1 d . . . . .
H39A H 0.710435 0.568394 0.270722 0.085 Uiso 1 1 calc R U . . .
H39B H 0.793782 0.568097 0.290877 0.085 Uiso 1 1 calc R U . . .
C40 C 0.7416(5) 0.4865(5) 0.3350(3) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.745882 0.522524 0.368548 0.093 Uiso 1 1 calc R U . . .
H40B H 0.779433 0.446397 0.342546 0.093 Uiso 1 1 calc R U . . .
C41 C 0.6687(4) 0.4439(4) 0.3288(3) 0.0674(19) Uani 1 1 d . . . . .
H41A H 0.661290 0.423196 0.366843 0.081 Uiso 1 1 calc R U . . .
H41B H 0.631112 0.483002 0.316409 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5909(4) 0.3395(5) 0.2865(3) 0.071(2) Uani 1 1 d . . . . .
H42A H 0.554344 0.376655 0.268433 0.085 Uiso 1 1 calc R U . . .
H42B H 0.583399 0.331332 0.326839 0.085 Uiso 1 1 calc R U . . .
C43 C 0.5817(3) 0.2605(4) 0.2548(3) 0.0618(17) Uani 1 1 d . . . . .
C44 C 0.5578(4) 0.1909(5) 0.2815(4) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.550034 0.192647 0.320503 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5459(4) 0.1204(6) 0.2499(4) 0.091(3) Uani 1 1 d . . . . .
H45 H 0.529394 0.074890 0.267478 0.109 Uiso 1 1 calc R U . . .
C46 C 0.5582(4) 0.1169(5) 0.1924(4) 0.079(2) Uani 1 1 d . . . . .
H46 H 0.549548 0.069320 0.171127 0.094 Uiso 1 1 calc R U . . .
C47 C 0.5830(3) 0.1831(4) 0.1670(3) 0.0636(17) Uani 1 1 d . . . . .
C48 C 0.5941(3) 0.2561(4) 0.1980(3) 0.0536(15) Uani 1 1 d . . . . .
C49 C 0.5777(6) 0.1135(6) 0.0736(4) 0.1090(15) Uani 1 1 d D . . . .
H49A H 0.602761 0.066704 0.091902 0.131 Uiso 1 1 calc R U . . .
H49B H 0.526471 0.104138 0.071346 0.131 Uiso 1 1 calc R U . . .
C50 C 0.5949(6) 0.1238(6) 0.0177(4) 0.1090(15) Uani 1 1 d D . . . .
H50A H 0.586780 0.074116 -0.003757 0.164 Uiso 1 1 calc R U . . .
H50B H 0.644528 0.138818 0.020320 0.164 Uiso 1 1 calc DR U . . .
H50C H 0.565289 0.165482 -0.002149 0.164 Uiso 1 1 calc R U . . .
C51 C 0.7780(3) 0.2623(3) 0.1920(3) 0.0469(13) Uani 1 1 d . . . . .
C52 C 0.8464(3) 0.2206(3) 0.2159(3) 0.0452(13) Uani 1 1 d . . . . .
C53 C 0.8846(3) 0.1789(3) 0.1779(3) 0.0526(14) Uani 1 1 d . . . . .
H53 H 0.867925 0.177132 0.137860 0.063 Uiso 1 1 calc R U . . .
C54 C 0.9471(3) 0.1408(4) 0.2005(3) 0.0581(16) Uani 1 1 d . . . . .
H54 H 0.973408 0.112803 0.175782 0.070 Uiso 1 1 calc R U . . .
C55 C 0.9709(3) 0.1440(3) 0.2601(3) 0.0555(15) Uani 1 1 d . . . . .
C56 C 0.9346(3) 0.1839(3) 0.3005(3) 0.0539(15) Uani 1 1 d . . . . .
C57 C 0.8708(3) 0.2225(3) 0.2757(3) 0.0504(14) Uani 1 1 d . . . . .
H57 H 0.843991 0.250130 0.300153 0.061 Uiso 1 1 calc R U . . .
C58 C 0.9548(5) 0.1882(5) 0.3657(3) 0.079(2) Uani 1 1 d . . . . .
H58A H 0.921212 0.222005 0.381934 0.119 Uiso 1 1 calc R U . . .
H58B H 1.002235 0.210314 0.375069 0.119 Uiso 1 1 calc R U . . .
H58C H 0.953854 0.134877 0.382047 0.119 Uiso 1 1 calc R U . . .
O1W O 0.5840(3) 0.3207(4) 0.0270(2) 0.0972(18) Uani 1 1 d . . . . .
O2W O 0.4512(5) 0.2953(8) 0.0391(5) 0.203(5) Uani 1 1 d . . . . .
O3W O 0.9085(10) -0.0346(12) 0.5213(8) 0.158(6) Uiso 0.5 1 d . . P . .
O4W O 0.3736(9) 0.1758(11) -0.0207(8) 0.142(6) Uiso 0.5 1 d . . P . .
O21 O 0.8346(4) 0.2308(5) 0.8846(3) 0.140(3) Uani 1 1 d D . . . .
Cl1 Cl 0.84380(16) 0.2955(2) 0.84772(10) 0.1162(10) Uani 1 1 d D . . . .
O22A O 0.9050(6) 0.2710(13) 0.8226(6) 0.190(8) Uani 0.67(2) 1 d D U P B 1
O23A O 0.8561(9) 0.3602(7) 0.8844(7) 0.186(8) Uani 0.67(2) 1 d D U P B 1
O24A O 0.7842(6) 0.3064(10) 0.8058(5) 0.123(6) Uani 0.67(2) 1 d D U P B 1
O22B O 0.8970(9) 0.3390(12) 0.8372(9) 0.103(8) Uani 0.33(2) 1 d D U P B 2
O23B O 0.8027(15) 0.2694(16) 0.7922(7) 0.127(12) Uani 0.33(2) 1 d D U P B 2
O24B O 0.7929(18) 0.3548(14) 0.8677(16) 0.30(3) Uani 0.33(2) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3 1.930(5) . ?
Co1 O2 1.936(4) . ?
Co1 O5 1.952(4) . ?
Co1 O1 1.959(4) . ?
Co1 N1 1.970(5) . ?
Co1 N2 1.989(5) . ?
Co2 N6 1.987(6) . ?
Co2 O1 2.030(4) . ?
Co2 O2 2.031(4) . ?
Co2 O6 2.058(4) . ?
Co2 O3 2.275(5) . ?
Co2 O4 2.279(5) . ?
Co3 N12 1.919(5) . ?
Co3 O13 1.935(4) . ?
Co3 O10 1.944(4) . ?
Co3 O9 1.946(4) . ?
Co3 N10 1.984(5) . ?
Co3 N11 1.994(5) . ?
Co3 Co4 2.9892(11) . ?
Co4 O1W 1.997(5) . ?
Co4 O10 2.013(4) . ?
Co4 O9 2.036(4) . ?
Co4 O14 2.078(4) . ?
Co4 O11 2.195(7) . ?
Co4 O12 2.239(6) . ?
N1 C10 1.478(9) . ?
N1 C9 1.510(9) . ?
N2 C12 1.469(9) . ?
N2 C13 1.500(9) . ?
N3 N4 1.169(8) . ?
N4 N5 1.159(10) . ?
N6 N7 1.144(9) . ?
N7 N8 1.149(11) . ?
N9 O8 1.208(8) . ?
N9 O7 1.227(9) . ?
N9 C26 1.481(9) . ?
N10 C39 1.490(7) . ?
N10 C38 1.493(8) . ?
N11 C41 1.473(8) . ?
N11 C42 1.484(9) . ?
N12 N13 1.175(8) . ?
N13 N14 1.136(10) . ?
N15 O15 1.207(9) . ?
N15 O16 1.223(8) . ?
N15 C55 1.481(8) . ?
O1 C8 1.367(7) . ?
O2 C19 1.365(7) . ?
O3 C3 1.368(8) . ?
O3 C2 1.466(17) . ?
O3 C2X 1.502(17) . ?
O4 C18 1.370(9) . ?
O4 C20 1.404(10) . ?
O5 C22 1.280(7) . ?
O6 C22 1.249(7) . ?
O9 C37 1.334(7) . ?
O10 C48 1.345(7) . ?
O11 C32 1.369(9) . ?
O11 C31 1.449(10) . ?
O12 C47 1.397(10) . ?
O12 C49 1.469(10) . ?
O13 C51 1.278(7) . ?
O14 C51 1.242(7) . ?
C1 C2 1.64(3) . ?
C2X C1X 1.53(3) . ?
C3 C4 1.380(10) . ?
C3 C8 1.396(10) . ?
C4 C5 1.393(12) . ?
C5 C6 1.354(13) . ?
C6 C7 1.385(11) . ?
C7 C8 1.379(9) . ?
C7 C9 1.493(11) . ?
C10 C11 1.527(12) . ?
C11 C12 1.507(12) . ?
C13 C14 1.455(10) . ?
C14 C19 1.360(9) . ?
C14 C15 1.425(10) . ?
C15 C16 1.367(12) . ?
C16 C17 1.364(12) . ?
C17 C18 1.382(10) . ?
C18 C19 1.414(10) . ?
C20 C21 1.461(15) . ?
C22 C23 1.481(8) . ?
C23 C28 1.389(8) . ?
C23 C24 1.401(8) . ?
C24 C25 1.354(9) . ?
C25 C26 1.377(9) . ?
C26 C27 1.389(8) . ?
C27 C28 1.392(8) . ?
C27 C29 1.515(8) . ?
C30 C31 1.516(12) . ?
C32 C33 1.380(11) . ?
C32 C37 1.388(9) . ?
C33 C34 1.394(12) . ?
C34 C35 1.369(11) . ?
C35 C36 1.393(10) . ?
C36 C37 1.401(9) . ?
C36 C38 1.507(9) . ?
C39 C40 1.492(10) . ?
C40 C41 1.529(11) . ?
C42 C43 1.495(10) . ?
C43 C48 1.365(9) . ?
C43 C44 1.410(10) . ?
C44 C45 1.375(12) . ?
C45 C46 1.378(12) . ?
C46 C47 1.357(10) . ?
C47 C48 1.402(9) . ?
C49 C50 1.383(11) . ?
C51 C52 1.493(8) . ?
C52 C57 1.385(8) . ?
C52 C53 1.394(8) . ?
C53 C54 1.368(9) . ?
C54 C55 1.380(9) . ?
C55 C56 1.400(9) . ?
C56 C57 1.404(8) . ?
C56 C58 1.496(10) . ?
O21 Cl1 1.394(7) . ?
Cl1 O22B 1.285(12) . ?
Cl1 O23A 1.362(10) . ?
Cl1 O24A 1.379(8) . ?
Cl1 O22A 1.421(10) . ?
Cl1 O23B 1.458(14) . ?
Cl1 O24B 1.491(14) . ?

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
N3 Co1 O2 91.7(2) . . ?
N3 Co1 O5 174.1(2) . . ?
O2 Co1 O5 93.12(16) . . ?
N3 Co1 O1 91.2(2) . . ?
O2 Co1 O1 80.14(17) . . ?
O5 Co1 O1 93.01(17) . . ?
N3 Co1 N1 89.5(2) . . ?
O2 Co1 N1 173.5(2) . . ?
O5 Co1 N1 86.10(19) . . ?
O1 Co1 N1 93.4(2) . . ?
N3 Co1 N2 89.5(2) . . ?
O2 Co1 N2 91.8(2) . . ?
O5 Co1 N2 86.93(19) . . ?
O1 Co1 N2 172.0(2) . . ?
N1 Co1 N2 94.6(2) . . ?
N6 Co2 O1 114.3(2) . . ?
N6 Co2 O2 111.6(2) . . ?
O1 Co2 O2 76.26(16) . . ?
N6 Co2 O6 149.4(3) . . ?
O1 Co2 O6 90.97(16) . . ?
O2 Co2 O6 90.09(17) . . ?
N6 Co2 O3 89.6(2) . . ?
O1 Co2 O3 75.63(17) . . ?
O2 Co2 O3 149.97(16) . . ?
O6 Co2 O3 80.04(19) . . ?
N6 Co2 O4 85.7(2) . . ?
O1 Co2 O4 150.50(18) . . ?
O2 Co2 O4 76.22(18) . . ?
O6 Co2 O4 78.68(18) . . ?
O3 Co2 O4 128.3(2) . . ?
N12 Co3 O13 173.5(2) . . ?
N12 Co3 O10 91.4(2) . . ?
O13 Co3 O10 94.05(17) . . ?
N12 Co3 O9 91.6(2) . . ?
O13 Co3 O9 92.79(16) . . ?
O10 Co3 O9 80.08(17) . . ?
N12 Co3 N10 90.0(2) . . ?
O13 Co3 N10 85.15(19) . . ?
O10 Co3 N10 171.79(19) . . ?
O9 Co3 N10 91.79(19) . . ?
N12 Co3 N11 90.3(2) . . ?
O13 Co3 N11 85.93(18) . . ?
O10 Co3 N11 92.3(2) . . ?
O9 Co3 N11 172.2(2) . . ?
N10 Co3 N11 95.8(2) . . ?
N12 Co3 Co4 106.44(19) . . ?
O13 Co3 Co4 80.01(11) . . ?
O10 Co3 Co4 41.81(13) . . ?
O9 Co3 Co4 42.51(12) . . ?
N10 Co3 Co4 130.20(14) . . ?
N11 Co3 Co4 129.72(16) . . ?
O1W Co4 O10 109.0(2) . . ?
O1W Co4 O9 106.4(2) . . ?
O10 Co4 O9 76.34(17) . . ?
O1W Co4 O14 154.9(2) . . ?
O10 Co4 O14 91.64(17) . . ?
O9 Co4 O14 91.87(16) . . ?
O1W Co4 O11 86.6(3) . . ?
O10 Co4 O11 151.7(2) . . ?
O9 Co4 O11 76.6(2) . . ?
O14 Co4 O11 81.1(3) . . ?
O1W Co4 O12 86.9(3) . . ?
O10 Co4 O12 76.8(2) . . ?
O9 Co4 O12 152.7(2) . . ?
O14 Co4 O12 84.0(2) . . ?
O11 Co4 O12 128.9(3) . . ?
O1W Co4 Co3 126.27(19) . . ?
O10 Co4 Co3 40.07(12) . . ?
O9 Co4 Co3 40.22(11) . . ?
O14 Co4 Co3 78.71(11) . . ?
O11 Co4 Co3 111.63(17) . . ?
O12 Co4 Co3 112.81(18) . . ?
C10 N1 C9 107.6(5) . . ?
C10 N1 Co1 119.3(5) . . ?
C9 N1 Co1 112.1(4) . . ?
C12 N2 C13 107.7(6) . . ?
C12 N2 Co1 119.6(5) . . ?
C13 N2 Co1 112.2(4) . . ?
N4 N3 Co1 115.8(5) . . ?
N5 N4 N3 176.3(9) . . ?
N7 N6 Co2 138.6(6) . . ?
N6 N7 N8 172.0(11) . . ?
O8 N9 O7 123.6(7) . . ?
O8 N9 C26 118.5(7) . . ?
O7 N9 C26 117.6(7) . . ?
C39 N10 C38 107.8(5) . . ?
C39 N10 Co3 117.5(4) . . ?
C38 N10 Co3 113.2(4) . . ?
C41 N11 C42 107.1(5) . . ?
C41 N11 Co3 117.7(4) . . ?
C42 N11 Co3 113.5(4) . . ?
N13 N12 Co3 116.6(5) . . ?
N14 N13 N12 176.0(8) . . ?
O15 N15 O16 123.5(7) . . ?
O15 N15 C55 119.4(7) . . ?
O16 N15 C55 117.1(7) . . ?
C8 O1 Co1 121.4(4) . . ?
C8 O1 Co2 115.5(4) . . ?
Co1 O1 Co2 97.79(17) . . ?
C19 O2 Co1 123.0(4) . . ?
C19 O2 Co2 116.1(4) . . ?
Co1 O2 Co2 98.51(17) . . ?
C3 O3 C2 117.2(9) . . ?
C3 O3 C2X 116.8(9) . . ?
C3 O3 Co2 109.4(4) . . ?
C2 O3 Co2 131.7(9) . . ?
C2X O3 Co2 123.9(10) . . ?
C18 O4 C20 119.3(7) . . ?
C18 O4 Co2 110.0(4) . . ?
C20 O4 Co2 129.0(6) . . ?
C22 O5 Co1 128.6(4) . . ?
C22 O6 Co2 127.3(4) . . ?
C37 O9 Co3 123.0(4) . . ?
C37 O9 Co4 113.8(4) . . ?
Co3 O9 Co4 97.27(18) . . ?
C48 O10 Co3 124.4(4) . . ?
C48 O10 Co4 115.6(4) . . ?
Co3 O10 Co4 98.12(19) . . ?
C32 O11 C31 122.9(8) . . ?
C32 O11 Co4 110.0(4) . . ?
C31 O11 Co4 127.0(6) . . ?
C47 O12 C49 115.8(7) . . ?
C47 O12 Co4 108.8(4) . . ?
C49 O12 Co4 135.1(6) . . ?
C51 O13 Co3 129.5(4) . . ?
C51 O14 Co4 124.8(4) . . ?
O3 C2 C1 114.3(15) . . ?
O3 C2X C1X 118.7(13) . . ?
O3 C3 C4 125.4(7) . . ?
O3 C3 C8 115.3(6) . . ?
C4 C3 C8 119.3(7) . . ?
C3 C4 C5 119.6(8) . . ?
C6 C5 C4 120.5(8) . . ?
C5 C6 C7 121.1(8) . . ?
C8 C7 C6 118.8(7) . . ?
C8 C7 C9 118.0(6) . . ?
C6 C7 C9 123.2(7) . . ?
O1 C8 C7 120.1(6) . . ?
O1 C8 C3 119.1(5) . . ?
C7 C8 C3 120.7(6) . . ?
C7 C9 N1 113.0(6) . . ?
N1 C10 C11 111.4(6) . . ?
C12 C11 C10 112.6(7) . . ?
N2 C12 C11 112.5(6) . . ?
C14 C13 N2 113.8(6) . . ?
C19 C14 C15 118.5(8) . . ?
C19 C14 C13 118.2(6) . . ?
C15 C14 C13 123.1(7) . . ?
C16 C15 C14 120.3(8) . . ?
C17 C16 C15 120.9(8) . . ?
C16 C17 C18 120.1(8) . . ?
O4 C18 C17 125.1(7) . . ?
O4 C18 C19 115.4(6) . . ?
C17 C18 C19 119.5(8) . . ?
C14 C19 O2 120.2(6) . . ?
C14 C19 C18 120.6(6) . . ?
O2 C19 C18 119.1(6) . . ?
O4 C20 C21 112.9(8) . . ?
O6 C22 O5 125.8(5) . . ?
O6 C22 C23 117.9(5) . . ?
O5 C22 C23 116.3(5) . . ?
C28 C23 C24 118.9(5) . . ?
C28 C23 C22 121.7(5) . . ?
C24 C23 C22 119.4(5) . . ?
C25 C24 C23 119.8(6) . . ?
C24 C25 C26 120.0(6) . . ?
C25 C26 C27 123.0(6) . . ?
C25 C26 N9 116.0(6) . . ?
C27 C26 N9 121.0(6) . . ?
C26 C27 C28 115.7(5) . . ?
C26 C27 C29 125.8(6) . . ?
C28 C27 C29 118.5(6) . . ?
C23 C28 C27 122.4(5) . . ?
O11 C31 C30 104.3(8) . . ?
O11 C32 C33 125.1(7) . . ?
O11 C32 C37 114.7(6) . . ?
C33 C32 C37 120.2(7) . . ?
C32 C33 C34 119.8(7) . . ?
C35 C34 C33 120.7(8) . . ?
C34 C35 C36 119.9(7) . . ?
C35 C36 C37 119.8(6) . . ?
C35 C36 C38 123.9(6) . . ?
C37 C36 C38 116.3(6) . . ?
O9 C37 C32 119.8(6) . . ?
O9 C37 C36 120.6(6) . . ?
C32 C37 C36 119.6(6) . . ?
N10 C38 C36 111.7(5) . . ?
N10 C39 C40 112.2(6) . . ?
C39 C40 C41 112.8(6) . . ?
N11 C41 C40 113.0(5) . . ?
N11 C42 C43 113.9(5) . . ?
C48 C43 C44 119.0(7) . . ?
C48 C43 C42 119.3(6) . . ?
C44 C43 C42 121.6(7) . . ?
C45 C44 C43 120.0(8) . . ?
C44 C45 C46 120.4(8) . . ?
C47 C46 C45 119.8(8) . . ?
C46 C47 O12 124.3(7) . . ?
C46 C47 C48 120.8(7) . . ?
O12 C47 C48 114.9(6) . . ?
O10 C48 C43 120.9(6) . . ?
O10 C48 C47 119.2(6) . . ?
C43 C48 C47 120.0(6) . . ?
C50 C49 O12 110.1(8) . . ?
O14 C51 O13 126.6(5) . . ?
O14 C51 C52 118.7(5) . . ?
O13 C51 C52 114.7(5) . . ?
C57 C52 C53 120.6(6) . . ?
C57 C52 C51 119.8(5) . . ?
C53 C52 C51 119.6(5) . . ?
C54 C53 C52 119.0(6) . . ?
C53 C54 C55 119.6(6) . . ?
C54 C55 C56 124.1(6) . . ?
C54 C55 N15 115.6(6) . . ?
C56 C55 N15 120.3(6) . . ?
C55 C56 C57 114.6(6) . . ?
C55 C56 C58 127.8(6) . . ?
C57 C56 C58 117.6(6) . . ?
C52 C57 C56 122.1(6) . . ?
O23A Cl1 O24A 112.2(9) . . ?
O22B Cl1 O21 135.7(9) . . ?
O23A Cl1 O21 104.5(8) . . ?
O24A Cl1 O21 111.5(6) . . ?
O23A Cl1 O22A 113.8(9) . . ?
O24A Cl1 O22A 112.0(8) . . ?
O21 Cl1 O22A 102.1(8) . . ?
O22B Cl1 O23B 109.1(11) . . ?
O21 Cl1 O23B 102.1(10) . . ?
O22B Cl1 O24B 104.1(12) . . ?
O21 Cl1 O24B 100.1(11) . . ?
O23B Cl1 O24B 100.6(13) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O24A 0.98 2.11 3.026(11) 154.3 .
N1 H1N O23B 0.98 2.21 3.09(2) 149.9 .
N2 H2N O16 0.98 2.20 3.111(7) 153.5 4_566
N10 H10N O8 0.98 2.45 3.382(9) 158.2 4_665
N11 H11N N8 0.98 2.26 3.144(12) 150.0 .
C1 H1A N8 0.96 2.59 3.43(2) 146.3 .
C1 H1B O3W 0.96 2.40 3.10(3) 129.4 .
C1 H1C O2W 0.96 2.36 3.30(2) 166.7 4_666
C1X H1X3 O6 0.96 2.52 3.236(18) 131.2 .
C30 H30B O14 0.96 2.60 3.412(10) 142.0 .
C31 H31A O21 0.97 2.52 3.157(13) 123.6 1_554
C31 H31A O24B 0.97 2.53 3.20(3) 125.5 1_554
C46 H46 O7 0.93 2.61 3.475(11) 154.5 3_656
C46 H46 O8 0.93 2.65 3.336(10) 131.2 3_656

_refine_diff_density_max         1.738
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.103


# start Validation Reply Form

_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference Cl1 --O24B . 0.32 Ang. 
RESPONSE: O24B had low occupancy.
;
_vrf_PLAT306_shelx               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2W Check 
RESPONSE: H atoms of all water molecules could not be located
;

# end Validation Reply Form


