# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_34_diome_sn
_database_code_depnum_ccdc_archive 'CCDC 2344574'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Birla Institute of Technology, Mesra, Ranchi, India
India
;
_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46 H38 Co N6 O4, 2.562(H2 O), 2(Cl), 1.5[CH3OH], 1.5[H2O]'
_chemical_formula_sum            'C47.50 H52.12 Cl2 Co N6 O9.56'
_chemical_formula_weight         989.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H26Co N6 O4'
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'

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

_cell_length_a                   10.5223(8)
_cell_length_b                   10.9270(10)
_cell_length_c                   19.7925(12)
_cell_angle_alpha                84.750(6)
_cell_angle_beta                 89.913(6)
_cell_angle_gamma                83.450(7)
_cell_volume                     2251.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.9640
_cell_measurement_theta_min      3.9980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1033
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4324
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  76.00   1.00   75.03    --   10.22  77.00-120.00   89
  2  ω    -37.00  60.00   1.00   75.03    --  -10.38  57.00 120.00   97
  3  ω    -81.00  16.00   1.00   75.03    --  -10.38 -57.00 -30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5680
_reflns_number_total             7897
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0554P)²+2.8522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(Cl2)
3. Others
 1*[Sof(Cl0A)]+1*[Sof(Cl2A)]+1*[Sof(Cl2)]=2 with esd of 0
 Sof(O1)=Sof(H1A)=Sof(H1B)=FVAR(4)
4.a Riding coordinates:
 O3(H3A,H3B)
4.b Free rotating group:
 O01O(H01X,H01Y), O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00S(H00S), C00U(H00U), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01D(H01D),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01M(H01N)
4.d Idealised Me refined as rotating group:
 C01L(H01C,H01L,H01M), C01N(H01O,H01P,H01Q), C01Q(H01R,H01S,H01T), C01R(H01U,
 H01V,H01W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.61177(4) 0.34825(4) 0.75476(2) 0.03204(15) Uani 1 1 d . . . . .
O004 O 0.9676(3) 0.5707(3) 1.20400(14) 0.0563(8) Uani 1 1 d . . . . .
N5 N 0.4998(3) 0.2245(3) 0.78552(14) 0.0337(7) Uani 1 1 d . . . . .
O006 O 1.0637(3) 0.3762(3) 1.15245(15) 0.0594(8) Uani 1 1 d . . . . .
N1 N 0.5596(3) 0.3121(2) 0.66987(14) 0.0286(6) Uani 1 1 d . . . . .
N4 N 0.6656(2) 0.3834(2) 0.83929(14) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.7596(3) 0.2210(3) 0.76611(14) 0.0333(7) Uani 1 1 d . . . . .
O00B O 0.2431(3) 0.0217(3) 0.39865(14) 0.0677(9) Uani 1 1 d . . . . .
N2 N 0.7095(3) 0.4613(3) 0.69921(14) 0.0343(7) Uani 1 1 d . . . . .
N6 N 0.4779(3) 0.4819(3) 0.76943(14) 0.0354(7) Uani 1 1 d . . . . .
O00E O 0.3695(3) 0.0866(3) 0.29281(14) 0.0648(9) Uani 1 1 d . . . . .
C00F C 0.7577(3) 0.4464(3) 0.96046(17) 0.0284(7) Uani 1 1 d . . . . .
C00G C 0.8192(3) 0.3478(3) 0.92820(17) 0.0318(8) Uani 1 1 d . . . . .
H00G H 0.892071 0.301804 0.947493 0.038 Uiso 1 1 calc R U . . .
C00H C 0.6031(3) 0.4770(3) 0.86933(17) 0.0294(8) Uani 1 1 d . . . . .
C00I C 0.7710(3) 0.3191(3) 0.86756(17) 0.0301(8) Uani 1 1 d . . . . .
C00J C 0.8097(3) 0.4821(3) 1.02462(17) 0.0305(8) Uani 1 1 d . . . . .
C00K C 0.6088(3) 0.3668(3) 0.61377(17) 0.0327(8) Uani 1 1 d . . . . .
C00L C 0.4812(3) 0.2249(3) 0.66651(17) 0.0308(8) Uani 1 1 d . . . . .
C00M C 0.6463(3) 0.5098(3) 0.93019(17) 0.0318(8) Uani 1 1 d . . . . .
H00M H 0.601221 0.574041 0.951071 0.038 Uiso 1 1 calc R U . . .
C00N C 0.8230(3) 0.2198(3) 0.82612(17) 0.0323(8) Uani 1 1 d . . . . .
C00O C 0.4889(3) 0.5337(3) 0.82957(17) 0.0325(8) Uani 1 1 d . . . . .
C00P C 0.4985(3) 0.2421(3) 0.54471(17) 0.0344(8) Uani 1 1 d . . . . .
C00Q C 0.6931(3) 0.4574(3) 0.63090(18) 0.0356(8) Uani 1 1 d . . . . .
C00R C 0.4404(3) 0.1774(3) 0.73364(18) 0.0330(8) Uani 1 1 d . . . . .
C00S C 0.3678(4) 0.1304(4) 0.47129(19) 0.0404(9) Uani 1 1 d . . . . .
H00S H 0.320485 0.108280 0.509283 0.049 Uiso 1 1 calc R U . . .
C00U C 0.9136(3) 0.4101(3) 1.05773(18) 0.0351(8) Uani 1 1 d . . . . .
H00U H 0.949592 0.339058 1.039246 0.042 Uiso 1 1 calc R U . . .
C00V C 0.4666(3) 0.2021(3) 0.47796(18) 0.0364(8) Uani 1 1 d . . . . .
C00W C 0.9639(3) 0.4418(3) 1.11680(19) 0.0379(9) Uani 1 1 d . . . . .
C00X C 0.9121(3) 0.5478(4) 1.14523(18) 0.0387(9) Uani 1 1 d . . . . .
C00Y C 0.7605(4) 0.5879(4) 1.0527(2) 0.0428(9) Uani 1 1 d . . . . .
H00Y H 0.692363 0.638486 1.031431 0.051 Uiso 1 1 calc R U . . .
C00Z C 0.4014(3) 0.6259(3) 0.84797(19) 0.0391(9) Uani 1 1 d . . . . .
H00Z H 0.410456 0.659660 0.888919 0.047 Uiso 1 1 calc R U . . .
C010 C 0.4487(3) 0.1881(3) 0.60448(18) 0.0365(8) Uani 1 1 d . . . . .
H010 H 0.393823 0.127602 0.602394 0.044 Uiso 1 1 calc R U . . .
C011 C 0.4748(4) 0.1854(3) 0.84945(19) 0.0397(9) Uani 1 1 d . . . . .
H011 H 0.514766 0.217360 0.884710 0.048 Uiso 1 1 calc R U . . .
C012 C 0.7971(4) 0.1358(4) 0.7239(2) 0.0435(9) Uani 1 1 d . . . . .
H012 H 0.753744 0.137227 0.682906 0.052 Uiso 1 1 calc R U . . .
C013 C 0.7536(4) 0.5327(4) 0.5851(2) 0.0482(10) Uani 1 1 d . . . . .
H013 H 0.740857 0.530598 0.538729 0.058 Uiso 1 1 calc R U . . .
C014 C 0.3788(3) 0.5242(4) 0.72822(19) 0.0395(9) Uani 1 1 d . . . . .
H014 H 0.371293 0.490160 0.687231 0.047 Uiso 1 1 calc R U . . .
C015 C 0.5791(4) 0.3337(3) 0.55052(18) 0.0385(9) Uani 1 1 d . . . . .
H015 H 0.612772 0.372294 0.511817 0.046 Uiso 1 1 calc R U . . .
C016 C 0.2987(4) 0.6692(4) 0.8052(2) 0.0464(10) Uani 1 1 d . . . . .
H016 H 0.238052 0.732484 0.816728 0.056 Uiso 1 1 calc R U . . .
C017 C 0.7871(3) 0.5378(3) 0.7209(2) 0.0407(9) Uani 1 1 d . . . . .
H017 H 0.798818 0.539785 0.767384 0.049 Uiso 1 1 calc R U . . .
C018 C 0.3380(4) 0.0913(4) 0.40978(19) 0.0434(9) Uani 1 1 d . . . . .
C019 C 0.2885(4) 0.6162(4) 0.7449(2) 0.0458(10) Uani 1 1 d . . . . .
H019 H 0.219868 0.643178 0.715616 0.055 Uiso 1 1 calc R U . . .
C01A C 0.8975(4) 0.0462(4) 0.7390(2) 0.0503(10) Uani 1 1 d . . . . .
H01A H 0.922437 -0.012087 0.708770 0.060 Uiso 1 1 calc R U . . .
C01B C 0.3547(4) 0.0930(4) 0.7465(2) 0.0440(9) Uani 1 1 d . . . . .
H01B H 0.313981 0.062559 0.710939 0.053 Uiso 1 1 calc R U . . .
C01C C 0.4066(4) 0.1268(4) 0.35236(19) 0.0456(10) Uani 1 1 d . . . . .
C01D C 0.9231(4) 0.1314(4) 0.8438(2) 0.0448(10) Uani 1 1 d . . . . .
H01D H 0.965356 0.130329 0.885176 0.054 Uiso 1 1 calc R U . . .
C01E C 0.3916(4) 0.0995(4) 0.8644(2) 0.0465(10) Uani 1 1 d . . . . .
H01E H 0.377270 0.072102 0.909335 0.056 Uiso 1 1 calc R U . . .
C01F C 0.8116(4) 0.6200(4) 1.1123(2) 0.0476(10) Uani 1 1 d . . . . .
H01F H 0.776902 0.691951 1.130420 0.057 Uiso 1 1 calc R U . . .
C01G C 0.8503(4) 0.6139(4) 0.6770(2) 0.0514(11) Uani 1 1 d . . . . .
H01G H 0.904017 0.666497 0.693446 0.062 Uiso 1 1 calc R U . . .
C01H C 0.3293(4) 0.0537(4) 0.8132(2) 0.0483(10) Uani 1 1 d . . . . .
H01H H 0.270902 -0.003033 0.823106 0.058 Uiso 1 1 calc R U . . .
C01I C 0.9604(4) 0.0443(4) 0.7997(2) 0.0489(10) Uani 1 1 d . . . . .
H01I H 1.028487 -0.016076 0.811033 0.059 Uiso 1 1 calc R U . . .
C01J C 0.8333(4) 0.6116(4) 0.6085(2) 0.0526(11) Uani 1 1 d . . . . .
H01J H 0.875224 0.662839 0.578077 0.063 Uiso 1 1 calc R U . . .
C01K C 0.5363(4) 0.2335(4) 0.4209(2) 0.0540(11) Uani 1 1 d . . . . .
H01K H 0.604402 0.280008 0.424406 0.065 Uiso 1 1 calc R U . . .
C01L C 0.9007(4) 0.6574(4) 1.2444(2) 0.0570(12) Uani 1 1 d . . . . .
H01C H 0.887562 0.737024 1.218992 0.085 Uiso 1 1 calc R U . . .
H01L H 0.949897 0.663119 1.284584 0.085 Uiso 1 1 calc R U . . .
H01M H 0.819391 0.630739 1.256994 0.085 Uiso 1 1 calc R U . . .
C01M C 0.5050(5) 0.1959(4) 0.3585(2) 0.0605(13) Uani 1 1 d . . . . .
H01N H 0.551926 0.218229 0.320333 0.073 Uiso 1 1 calc R U . . .
C01N C 0.4091(5) 0.1461(4) 0.2315(2) 0.0607(12) Uani 1 1 d . . . . .
H01O H 0.377304 0.108479 0.193998 0.091 Uiso 1 1 calc R U . . .
H01P H 0.500857 0.138471 0.230322 0.091 Uiso 1 1 calc R U . . .
H01Q H 0.376134 0.232106 0.228540 0.091 Uiso 1 1 calc R U . . .
O01O O 0.6740(5) -0.0346(5) 0.9373(3) 0.1294(18) Uani 1 1 d G . . . .
H01X H 0.736849 -0.052467 0.964746 0.194 Uiso 1 1 d G U . . .
H01Y H 0.626087 -0.091307 0.946749 0.194 Uiso 1 1 d G U . . .
C01Q C 1.1132(5) 0.2628(5) 1.1290(3) 0.0858(19) Uani 1 1 d . . . . .
H01R H 1.156802 0.278033 1.086904 0.129 Uiso 1 1 calc R U . . .
H01S H 1.044453 0.214505 1.121969 0.129 Uiso 1 1 calc R U . . .
H01T H 1.172198 0.218385 1.161965 0.129 Uiso 1 1 calc R U . . .
C01R C 0.1676(5) -0.0142(6) 0.4550(2) 0.0797(17) Uani 1 1 d . . . . .
H01U H 0.105705 -0.064925 0.440817 0.120 Uiso 1 1 calc R U . . .
H01V H 0.124248 0.058254 0.472497 0.120 Uiso 1 1 calc R U . . .
H01W H 0.221739 -0.060060 0.489705 0.120 Uiso 1 1 calc R U . . .
Cl0A Cl 0.53924(15) 0.20354(13) 1.01632(7) 0.0741(5) Uani 0.893(3) 1 d . . P .
.
Cl2A Cl 0.2364(3) 0.4653(3) 0.58885(11) 0.1279(11) Uani 0.746(3) 1 d . . P A 1
Cl2 Cl 0.8150(7) 0.1328(6) 1.0847(3) 0.0896(17) Uani 0.361(3) 1 d . . P B 1
O1 O 0.8192(12) 0.0983(11) 1.0544(6) 0.0896(17) Uani 0.561(10) 1 d G . P C 2
H1A H 0.879803 0.133175 1.069829 0.134 Uiso 0.561(10) 1 d G U P C 2
H1B H 0.752184 0.146965 1.060907 0.134 Uiso 0.561(10) 1 d G U P C 2
O3 O 1.0790(3) 0.1015(3) 0.99521(14) 0.0605(8) Uani 1 1 d . . . . .
H3A H 1.112183 0.079361 0.958416 0.091 Uiso 1 1 d R U . . .
H3B H 1.052863 0.177761 0.986386 0.091 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N5 1.949(3) . ?
Co1 N1 1.859(3) . ?
Co1 N4 1.854(3) . ?
Co1 N3 1.963(3) . ?
Co1 N2 1.957(3) . ?
Co1 N6 1.951(3) . ?
O004 C00X 1.358(4) . ?
O004 C01L 1.421(5) . ?
N5 C00R 1.372(4) . ?
N5 C011 1.334(4) . ?
O006 C00W 1.361(4) . ?
O006 C01Q 1.408(5) . ?
N1 C00K 1.344(4) . ?
N1 C00L 1.336(4) . ?
N4 C00H 1.338(4) . ?
N4 C00I 1.338(4) . ?
N3 C00N 1.361(4) . ?
N3 C012 1.333(5) . ?
O00B C018 1.352(4) . ?
O00B C01R 1.420(5) . ?
N2 C00Q 1.368(4) . ?
N2 C017 1.332(4) . ?
N6 C00O 1.375(4) . ?
N6 C014 1.338(4) . ?
O00E C01C 1.368(4) . ?
O00E C01N 1.409(5) . ?
C00F C00G 1.398(5) . ?
C00F C00J 1.485(5) . ?
C00F C00M 1.398(5) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.379(5) . ?
C00H C00M 1.380(5) . ?
C00H C00O 1.480(5) . ?
C00I C00N 1.474(5) . ?
C00J C00U 1.399(5) . ?
C00J C00Y 1.375(5) . ?
C00K C00Q 1.464(5) . ?
C00K C015 1.380(5) . ?
C00L C00R 1.463(5) . ?
C00L C010 1.381(5) . ?
C00M H00M 0.9300 . ?
C00N C01D 1.369(5) . ?
C00O C00Z 1.360(5) . ?
C00P C00V 1.480(5) . ?
C00P C010 1.401(5) . ?
C00P C015 1.395(5) . ?
C00Q C013 1.374(5) . ?
C00R C01B 1.369(5) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.384(5) . ?
C00S C018 1.375(5) . ?
C00U H00U 0.9300 . ?
C00U C00W 1.372(5) . ?
C00V C01K 1.384(5) . ?
C00W C00X 1.390(5) . ?
C00X C01F 1.372(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C01F 1.388(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.387(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01E 1.368(5) . ?
C012 H012 0.9300 . ?
C012 C01A 1.369(5) . ?
C013 H013 0.9300 . ?
C013 C01J 1.379(5) . ?
C014 H014 0.9300 . ?
C014 C019 1.365(5) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C019 1.383(6) . ?
C017 H017 0.9300 . ?
C017 C01G 1.372(5) . ?
C018 C01C 1.394(5) . ?
C019 H019 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01I 1.368(6) . ?
C01B H01B 0.9300 . ?
C01B C01H 1.387(5) . ?
C01C C01M 1.361(6) . ?
C01D H01D 0.9300 . ?
C01D C01I 1.375(5) . ?
C01E H01E 0.9300 . ?
C01E C01H 1.369(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01G C01J 1.370(6) . ?
C01H H01H 0.9300 . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01M 1.390(6) . ?
C01L H01C 0.9600 . ?
C01L H01L 0.9600 . ?
C01L H01M 0.9600 . ?
C01M H01N 0.9300 . ?
C01N H01O 0.9600 . ?
C01N H01P 0.9600 . ?
C01N H01Q 0.9600 . ?
O01O H01X 0.8498 . ?
O01O H01Y 0.8501 . ?
C01Q H01R 0.9600 . ?
C01Q H01S 0.9600 . ?
C01Q H01T 0.9600 . ?
C01R H01U 0.9600 . ?
C01R H01V 0.9600 . ?
C01R H01W 0.9600 . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8500 . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8500 . ?

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
N5 Co1 N3 89.57(12) . . ?
N5 Co1 N2 164.11(12) . . ?
N5 Co1 N6 91.13(12) . . ?
N1 Co1 N5 82.31(12) . . ?
N1 Co1 N3 97.30(12) . . ?
N1 Co1 N2 81.80(12) . . ?
N1 Co1 N6 98.75(12) . . ?
N4 Co1 N5 97.87(12) . . ?
N4 Co1 N1 179.36(12) . . ?
N4 Co1 N3 82.09(11) . . ?
N4 Co1 N2 98.01(12) . . ?
N4 Co1 N6 81.87(11) . . ?
N2 Co1 N3 92.18(12) . . ?
N6 Co1 N3 163.89(12) . . ?
N6 Co1 N2 91.53(12) . . ?
C00X O004 C01L 118.4(3) . . ?
C00R N5 Co1 113.6(2) . . ?
C011 N5 Co1 127.3(3) . . ?
C011 N5 C00R 119.1(3) . . ?
C00W O006 C01Q 116.9(3) . . ?
C00K N1 Co1 119.5(2) . . ?
C00L N1 Co1 118.6(2) . . ?
C00L N1 C00K 121.6(3) . . ?
C00H N4 Co1 119.7(2) . . ?
C00I N4 Co1 119.3(2) . . ?
C00I N4 C00H 120.9(3) . . ?
C00N N3 Co1 113.5(2) . . ?
C012 N3 Co1 127.1(3) . . ?
C012 N3 C00N 119.3(3) . . ?
C018 O00B C01R 117.6(3) . . ?
C00Q N2 Co1 113.7(2) . . ?
C017 N2 Co1 127.2(3) . . ?
C017 N2 C00Q 119.1(3) . . ?
C00O N6 Co1 114.4(2) . . ?
C014 N6 Co1 126.8(3) . . ?
C014 N6 C00O 118.8(3) . . ?
C01C O00E C01N 118.2(3) . . ?
C00G C00F C00J 120.8(3) . . ?
C00G C00F C00M 117.7(3) . . ?
C00M C00F C00J 121.5(3) . . ?
C00F C00G H00G 120.2 . . ?
C00I C00G C00F 119.6(3) . . ?
C00I C00G H00G 120.2 . . ?
N4 C00H C00M 120.7(3) . . ?
N4 C00H C00O 111.6(3) . . ?
C00M C00H C00O 127.7(3) . . ?
N4 C00I C00G 121.1(3) . . ?
N4 C00I C00N 111.6(3) . . ?
C00G C00I C00N 127.3(3) . . ?
C00U C00J C00F 120.6(3) . . ?
C00Y C00J C00F 121.8(3) . . ?
C00Y C00J C00U 117.6(3) . . ?
N1 C00K C00Q 111.2(3) . . ?
N1 C00K C015 120.3(3) . . ?
C015 C00K C00Q 128.5(3) . . ?
N1 C00L C00R 112.3(3) . . ?
N1 C00L C010 120.3(3) . . ?
C010 C00L C00R 127.4(3) . . ?
C00F C00M H00M 120.0 . . ?
C00H C00M C00F 120.0(3) . . ?
C00H C00M H00M 120.0 . . ?
N3 C00N C00I 113.4(3) . . ?
N3 C00N C01D 120.8(3) . . ?
C01D C00N C00I 125.9(3) . . ?
N6 C00O C00H 112.2(3) . . ?
C00Z C00O N6 121.5(3) . . ?
C00Z C00O C00H 126.2(3) . . ?
C010 C00P C00V 120.6(3) . . ?
C015 C00P C00V 121.6(3) . . ?
C015 C00P C010 117.8(3) . . ?
N2 C00Q C00K 113.7(3) . . ?
N2 C00Q C013 120.8(3) . . ?
C013 C00Q C00K 125.6(3) . . ?
N5 C00R C00L 112.9(3) . . ?
C01B C00R N5 121.2(3) . . ?
C01B C00R C00L 125.9(3) . . ?
C00V C00S H00S 119.3 . . ?
C018 C00S H00S 119.3 . . ?
C018 C00S C00V 121.5(3) . . ?
C00J C00U H00U 119.2 . . ?
C00W C00U C00J 121.7(3) . . ?
C00W C00U H00U 119.2 . . ?
C00S C00V C00P 120.8(3) . . ?
C01K C00V C00P 120.8(3) . . ?
C01K C00V C00S 118.4(3) . . ?
O006 C00W C00U 125.3(3) . . ?
O006 C00W C00X 114.5(3) . . ?
C00U C00W C00X 120.2(3) . . ?
O004 C00X C00W 115.9(3) . . ?
O004 C00X C01F 125.7(3) . . ?
C01F C00X C00W 118.4(3) . . ?
C00J C00Y H00Y 119.6 . . ?
C00J C00Y C01F 120.7(3) . . ?
C01F C00Y H00Y 119.6 . . ?
C00O C00Z H00Z 120.3 . . ?
C00O C00Z C016 119.5(4) . . ?
C016 C00Z H00Z 120.3 . . ?
C00L C010 C00P 120.0(3) . . ?
C00L C010 H010 120.0 . . ?
C00P C010 H010 120.0 . . ?
N5 C011 H011 119.2 . . ?
N5 C011 C01E 121.5(4) . . ?
C01E C011 H011 119.2 . . ?
N3 C012 H012 118.9 . . ?
N3 C012 C01A 122.1(4) . . ?
C01A C012 H012 118.9 . . ?
C00Q C013 H013 120.3 . . ?
C00Q C013 C01J 119.3(4) . . ?
C01J C013 H013 120.3 . . ?
N6 C014 H014 119.2 . . ?
N6 C014 C019 121.6(4) . . ?
C019 C014 H014 119.2 . . ?
C00K C015 C00P 120.0(3) . . ?
C00K C015 H015 120.0 . . ?
C00P C015 H015 120.0 . . ?
C00Z C016 H016 120.8 . . ?
C019 C016 C00Z 118.4(4) . . ?
C019 C016 H016 120.8 . . ?
N2 C017 H017 119.0 . . ?
N2 C017 C01G 122.1(4) . . ?
C01G C017 H017 119.0 . . ?
O00B C018 C00S 125.4(4) . . ?
O00B C018 C01C 115.1(3) . . ?
C00S C018 C01C 119.5(3) . . ?
C014 C019 C016 120.2(4) . . ?
C014 C019 H019 119.9 . . ?
C016 C019 H019 119.9 . . ?
C012 C01A H01A 120.7 . . ?
C01I C01A C012 118.6(4) . . ?
C01I C01A H01A 120.7 . . ?
C00R C01B H01B 120.5 . . ?
C00R C01B C01H 119.0(4) . . ?
C01H C01B H01B 120.5 . . ?
O00E C01C C018 116.1(3) . . ?
C01M C01C O00E 124.4(4) . . ?
C01M C01C C018 119.5(4) . . ?
C00N C01D H01D 120.5 . . ?
C00N C01D C01I 119.1(4) . . ?
C01I C01D H01D 120.5 . . ?
C011 C01E H01E 120.0 . . ?
C011 C01E C01H 120.1(4) . . ?
C01H C01E H01E 120.0 . . ?
C00X C01F C00Y 121.4(4) . . ?
C00X C01F H01F 119.3 . . ?
C00Y C01F H01F 119.3 . . ?
C017 C01G H01G 120.4 . . ?
C01J C01G C017 119.2(4) . . ?
C01J C01G H01G 120.4 . . ?
C01B C01H H01H 120.5 . . ?
C01E C01H C01B 119.1(4) . . ?
C01E C01H H01H 120.5 . . ?
C01A C01I C01D 120.2(4) . . ?
C01A C01I H01I 119.9 . . ?
C01D C01I H01I 119.9 . . ?
C013 C01J H01J 120.2 . . ?
C01G C01J C013 119.5(4) . . ?
C01G C01J H01J 120.2 . . ?
C00V C01K H01K 119.9 . . ?
C00V C01K C01M 120.2(4) . . ?
C01M C01K H01K 119.9 . . ?
O004 C01L H01C 109.5 . . ?
O004 C01L H01L 109.5 . . ?
O004 C01L H01M 109.5 . . ?
H01C C01L H01L 109.5 . . ?
H01C C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C01C C01M C01K 120.8(4) . . ?
C01C C01M H01N 119.6 . . ?
C01K C01M H01N 119.6 . . ?
O00E C01N H01O 109.5 . . ?
O00E C01N H01P 109.5 . . ?
O00E C01N H01Q 109.5 . . ?
H01O C01N H01P 109.5 . . ?
H01O C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
H01X O01O H01Y 104.5 . . ?
O006 C01Q H01R 109.5 . . ?
O006 C01Q H01S 109.5 . . ?
O006 C01Q H01T 109.5 . . ?
H01R C01Q H01S 109.5 . . ?
H01R C01Q H01T 109.5 . . ?
H01S C01Q H01T 109.5 . . ?
O00B C01R H01U 109.5 . . ?
O00B C01R H01V 109.5 . . ?
O00B C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H1A O1 H1B 104.5 . . ?
H3A O3 H3B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C00R C00L 3.8(4) . . . . ?
Co1 N5 C00R C01B -177.4(3) . . . . ?
Co1 N5 C011 C01E 178.5(3) . . . . ?
Co1 N1 C00K C00Q -4.3(4) . . . . ?
Co1 N1 C00K C015 174.7(3) . . . . ?
Co1 N1 C00L C00R 4.6(4) . . . . ?
Co1 N1 C00L C010 -174.6(3) . . . . ?
Co1 N4 C00H C00M -175.9(2) . . . . ?
Co1 N4 C00H C00O 4.5(4) . . . . ?
Co1 N4 C00I C00G 175.6(2) . . . . ?
Co1 N4 C00I C00N -4.4(4) . . . . ?
Co1 N3 C00N C00I -3.3(4) . . . . ?
Co1 N3 C00N C01D 175.7(3) . . . . ?
Co1 N3 C012 C01A -175.8(3) . . . . ?
Co1 N2 C00Q C00K -1.7(4) . . . . ?
Co1 N2 C00Q C013 178.9(3) . . . . ?
Co1 N2 C017 C01G -179.5(3) . . . . ?
Co1 N6 C00O C00H 1.2(3) . . . . ?
Co1 N6 C00O C00Z -178.4(3) . . . . ?
Co1 N6 C014 C019 177.9(3) . . . . ?
O004 C00X C01F C00Y -179.3(4) . . . . ?
N5 Co1 N1 C00K -176.9(3) . . . . ?
N5 Co1 N1 C00L -2.0(2) . . . . ?
N5 Co1 N4 C00H -93.2(2) . . . . ?
N5 Co1 N4 C00I 90.6(3) . . . . ?
N5 C00R C01B C01H -0.9(6) . . . . ?
N5 C011 C01E C01H -1.6(6) . . . . ?
O006 C00W C00X O004 -0.1(5) . . . . ?
O006 C00W C00X C01F 179.5(4) . . . . ?
N1 C00K C00Q N2 3.7(4) . . . . ?
N1 C00K C00Q C013 -176.9(4) . . . . ?
N1 C00K C015 C00P -0.6(5) . . . . ?
N1 C00L C00R N5 -5.3(4) . . . . ?
N1 C00L C00R C01B 176.0(3) . . . . ?
N1 C00L C010 C00P 0.2(5) . . . . ?
N4 C00H C00M C00F 1.2(5) . . . . ?
N4 C00H C00O N6 -3.5(4) . . . . ?
N4 C00H C00O C00Z 176.1(3) . . . . ?
N4 C00I C00N N3 4.9(4) . . . . ?
N4 C00I C00N C01D -174.0(3) . . . . ?
N3 Co1 N1 C00K -88.4(3) . . . . ?
N3 Co1 N1 C00L 86.6(3) . . . . ?
N3 Co1 N4 C00H 178.4(3) . . . . ?
N3 Co1 N4 C00I 2.2(2) . . . . ?
N3 C00N C01D C01I 0.9(6) . . . . ?
N3 C012 C01A C01I 0.4(6) . . . . ?
O00B C018 C01C O00E -0.2(6) . . . . ?
O00B C018 C01C C01M -179.3(4) . . . . ?
N2 Co1 N1 C00K 2.8(3) . . . . ?
N2 Co1 N1 C00L 177.7(3) . . . . ?
N2 Co1 N4 C00H 87.3(3) . . . . ?
N2 Co1 N4 C00I -88.9(3) . . . . ?
N2 C00Q C013 C01J 1.1(6) . . . . ?
N2 C017 C01G C01J 0.1(6) . . . . ?
N6 Co1 N1 C00K 93.1(3) . . . . ?
N6 Co1 N1 C00L -92.0(3) . . . . ?
N6 Co1 N4 C00H -3.2(2) . . . . ?
N6 Co1 N4 C00I -179.3(3) . . . . ?
N6 C00O C00Z C016 -0.1(5) . . . . ?
N6 C014 C019 C016 0.8(6) . . . . ?
O00E C01C C01M C01K 179.7(4) . . . . ?
C00F C00G C00I N4 -0.6(5) . . . . ?
C00F C00G C00I C00N 179.4(3) . . . . ?
C00F C00J C00U C00W 179.5(3) . . . . ?
C00F C00J C00Y C01F -179.3(4) . . . . ?
C00G C00F C00J C00U -6.6(5) . . . . ?
C00G C00F C00J C00Y 171.6(3) . . . . ?
C00G C00F C00M C00H -2.2(5) . . . . ?
C00G C00I C00N N3 -175.1(3) . . . . ?
C00G C00I C00N C01D 6.0(6) . . . . ?
C00H N4 C00I C00G -0.5(5) . . . . ?
C00H N4 C00I C00N 179.4(3) . . . . ?
C00H C00O C00Z C016 -179.7(3) . . . . ?
C00I N4 C00H C00M 0.2(5) . . . . ?
C00I N4 C00H C00O -179.3(3) . . . . ?
C00I C00N C01D C01I 179.7(3) . . . . ?
C00J C00F C00G C00I -178.0(3) . . . . ?
C00J C00F C00M C00H 177.7(3) . . . . ?
C00J C00U C00W O006 179.3(4) . . . . ?
C00J C00U C00W C00X -0.3(6) . . . . ?
C00J C00Y C01F C00X 0.0(6) . . . . ?
C00K N1 C00L C00R 179.4(3) . . . . ?
C00K N1 C00L C010 0.2(5) . . . . ?
C00K C00Q C013 C01J -178.2(4) . . . . ?
C00L N1 C00K C00Q -179.1(3) . . . . ?
C00L N1 C00K C015 0.0(5) . . . . ?
C00L C00R C01B C01H 177.6(3) . . . . ?
C00M C00F C00G C00I 2.0(5) . . . . ?
C00M C00F C00J C00U 173.5(3) . . . . ?
C00M C00F C00J C00Y -8.3(5) . . . . ?
C00M C00H C00O N6 176.9(3) . . . . ?
C00M C00H C00O C00Z -3.4(6) . . . . ?
C00N N3 C012 C01A 0.3(5) . . . . ?
C00N C01D C01I C01A -0.2(6) . . . . ?
C00O N6 C014 C019 -0.7(5) . . . . ?
C00O C00H C00M C00F -179.3(3) . . . . ?
C00O C00Z C016 C019 0.3(6) . . . . ?
C00P C00V C01K C01M -179.7(4) . . . . ?
C00Q N2 C017 C01G 0.6(5) . . . . ?
C00Q C00K C015 C00P 178.3(4) . . . . ?
C00Q C013 C01J C01G -0.3(6) . . . . ?
C00R N5 C011 C01E 0.2(5) . . . . ?
C00R C00L C010 C00P -178.8(3) . . . . ?
C00R C01B C01H C01E -0.5(6) . . . . ?
C00S C00V C01K C01M 1.5(6) . . . . ?
C00S C018 C01C O00E -178.6(4) . . . . ?
C00S C018 C01C C01M 2.3(6) . . . . ?
C00U C00J C00Y C01F -1.1(6) . . . . ?
C00U C00W C00X O004 179.4(3) . . . . ?
C00U C00W C00X C01F -0.9(6) . . . . ?
C00V C00P C010 C00L 178.8(3) . . . . ?
C00V C00P C015 C00K -178.7(3) . . . . ?
C00V C00S C018 O00B -179.8(4) . . . . ?
C00V C00S C018 C01C -1.5(6) . . . . ?
C00V C01K C01M C01C -0.7(7) . . . . ?
C00W C00X C01F C00Y 1.0(6) . . . . ?
C00Y C00J C00U C00W 1.3(5) . . . . ?
C00Z C016 C019 C014 -0.6(6) . . . . ?
C010 C00L C00R N5 173.8(3) . . . . ?
C010 C00L C00R C01B -4.9(6) . . . . ?
C010 C00P C00V C00S 13.5(5) . . . . ?
C010 C00P C00V C01K -165.4(4) . . . . ?
C010 C00P C015 C00K 1.0(5) . . . . ?
C011 N5 C00R C00L -177.6(3) . . . . ?
C011 N5 C00R C01B 1.1(5) . . . . ?
C011 C01E C01H C01B 1.8(6) . . . . ?
C012 N3 C00N C00I -179.9(3) . . . . ?
C012 N3 C00N C01D -1.0(5) . . . . ?
C012 C01A C01I C01D -0.4(6) . . . . ?
C014 N6 C00O C00H 180.0(3) . . . . ?
C014 N6 C00O C00Z 0.3(5) . . . . ?
C015 C00K C00Q N2 -175.3(4) . . . . ?
C015 C00K C00Q C013 4.1(6) . . . . ?
C015 C00P C00V C00S -166.9(4) . . . . ?
C015 C00P C00V C01K 14.3(6) . . . . ?
C015 C00P C010 C00L -0.8(5) . . . . ?
C017 N2 C00Q C00K 178.2(3) . . . . ?
C017 N2 C00Q C013 -1.2(5) . . . . ?
C017 C01G C01J C013 -0.2(6) . . . . ?
C018 C00S C00V C00P -179.2(4) . . . . ?
C018 C00S C00V C01K -0.4(6) . . . . ?
C018 C01C C01M C01K -1.3(7) . . . . ?
C01L O004 C00X C00W -164.1(4) . . . . ?
C01L O004 C00X C01F 16.2(6) . . . . ?
C01N O00E C01C C018 162.5(4) . . . . ?
C01N O00E C01C C01M -18.4(7) . . . . ?
C01Q O006 C00W C00U -4.5(6) . . . . ?
C01Q O006 C00W C00X 175.0(4) . . . . ?
C01R O00B C018 C00S 0.0(7) . . . . ?
C01R O00B C018 C01C -178.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.490 0.500 283.7 89.3 '3 CH3OH,3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.633
_oxdiff_exptl_absorpt_empirical_full_min 0.565
####################################################################### 
# 
# 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_njsk-4n_autored
_database_code_depnum_ccdc_archive 'CCDC 2344577'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Birla Institute of Technology, Mesra, Ranchi, India
India
;
_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H42 Co N6 O6, 2(Cl O4), 0.25(H2 O), 0.5[CH2Cl2]'
_chemical_formula_sum            'C48.50 H43.50 Cl3 Co N6 O14.25'
_chemical_formula_weight         1103.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
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'

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

_cell_length_a                   9.3891(2)
_cell_length_b                   12.8470(3)
_cell_length_c                   20.7104(5)
_cell_angle_alpha                91.549(2)
_cell_angle_beta                 100.772(2)
_cell_angle_gamma                105.942(2)
_cell_volume                     2351.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28725
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5500
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1137
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45916
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.404
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  39.00   0.50    3.28    --    3.35 -99.00-118.00  108
  2  ω    -15.00  31.00   0.50    3.28    --   -4.45 -99.00-118.00   92
  3  ω     -8.00  66.00   0.50    3.28    --    3.35  57.00-150.00  148
  4  ω     -8.00  66.00   0.50    3.28    --    3.35  57.00 150.00  148
  5  ω    -16.00  58.00   0.50    3.28    --   -4.45  57.00  90.00  148
  6  ω    -28.00  21.00   0.50    3.28    --   -4.45  77.00  30.00   98
  7  ω    -28.00  21.00   0.50    3.28    --   -4.45  77.00   0.00   98
  8  ω    -42.00  19.00   0.50    3.28    --   -4.45 -77.00-120.00  122
  9  ω    -15.00  31.00   0.50    3.28    --   -4.45 -99.00 -30.00   92
 10  ω    -15.00  31.00   0.50    3.28    --   -4.45 -99.00 -90.00   92
 11  ω     -8.00  62.00   0.50    3.28    --   -4.45  37.00   0.00  140
 12  ω    -15.00  27.00   0.50    3.28    --   -4.45 -99.00-180.00   84
 13  ω     -8.00  24.00   0.50    3.28    --   -4.45 -99.00 -60.00   64
 14  ω    -23.00   4.00   0.50    3.28    --   -4.45  77.00  60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7412
_reflns_number_total             8255
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+1.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, H01W of C01W, All O(H,H) groups
 At 1.2 times of:
  H00Y of C00Y, H00Z of C00Z, H010 of C010, H012 of C012, H015 of C015, H016
  of C016, H019 of C019, H01A of C01A, H01B of C01B, H01D of C01D, H01E of C01E,
   H01F of C01F, H01G of C01G, H01H of C01H, H01K of C01K, H01M of C01M, H01N
  of C01N, H01O of C01O, H01P of C01P, H01R of C01R, H01T of C01T, H01U of C01U,
   H01V of C01V, H01 of C01Y
2. Restrained distances
 Cl-O0 \\sim ClA-O0A
 with sigma of 0.02
 Cl-O1 \\sim ClA-O1A
 with sigma of 0.02
 Cl-O2 \\sim ClA-O2A
 with sigma of 0.02
 Cl-O3 \\sim ClA-O3A
 with sigma of 0.02
 O0-O1 \\sim O0A-O1A
 with sigma of 0.04
 O0-O2 \\sim O0A-O2A
 with sigma of 0.04
 O0-O3 \\sim O0A-O3A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 Cl-O0 \\sim ClA-O0A \\sim Cl-O1 \\sim ClA-O1A \\sim ClA-O3A \\sim Cl-O3 \\sim
ClA-O2A \\sim Cl-O2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cl \\sim O0 \\sim O1 \\sim O2 \\sim O3 \\sim ClA \\sim O0A \\sim O2A \\sim O3A
\\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(ClA) = Uanis(Cl)
Uanis(O3) = Uanis(O3A)
Uanis(O1A) = Uanis(O1)
4. Others
 Sof(ClA)=Sof(O0A)=Sof(O2A)=Sof(O3A)=Sof(O1A)=1-FVAR(1)
 Sof(Cl)=Sof(O0)=Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
 Fixed Sof: O4(0.25) H4A(0.25) H4B(0.25)
5.a Riding coordinates:
 O4(H4A,H4B)
5.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012), C015(H015), C016(H016),
 C019(H019), C01A(H01A), C01B(H01B), C01D(H01D), C01E(H01E), C01F(H01F),
 C01G(H01G), C01H(H01H), C01K(H01K), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01R(H01R), C01T(H01T), C01U(H01U), C01V(H01V), C01Y(H01)
5.c Idealised Me refined as rotating group:
 C01Q(H01C,H01I,H01J), C01S(H01L,H01Q,H01S), C01X(H01Z,H,HA), C01Z(H1,HB,HC),
 C020(H02A,H02B,H02C)
5.d Idealised tetrahedral OH refined as rotating group:
 C01W(H01W)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60527(3) 0.35647(2) 0.27367(2) 0.01364(8) Uani 1 1 d . . . . .
Cl02 Cl 0.88639(5) 0.83338(4) 0.09465(2) 0.02316(12) Uani 1 1 d . . . . .
Cl Cl 1.0697(2) 0.28363(12) 0.46492(9) 0.0269(3) Uani 0.848(7) 1 d D U P A 1
O004 O 0.61439(15) 0.33226(10) -0.16886(6) 0.0191(3) Uani 1 1 d . . . . .
O005 O 0.57111(15) 0.04625(11) 0.72508(6) 0.0240(3) Uani 1 1 d . . . . .
O006 O 0.37317(15) 0.15349(11) 0.67670(6) 0.0225(3) Uani 1 1 d . . . . .
O007 O 0.85566(15) 0.48510(11) -0.18240(6) 0.0194(3) Uani 1 1 d . . . . .
O008 O 0.76079(15) 0.00132(11) 0.65282(7) 0.0238(3) Uani 1 1 d . . . . .
O009 O 1.01468(14) 0.63956(11) -0.08041(6) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.61861(16) 0.41348(12) 0.18928(7) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.50272(16) 0.45193(12) 0.31256(7) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.59469(16) 0.29543(12) 0.35401(7) 0.0145(3) Uani 1 1 d . . . . .
O00D O 0.74804(16) 0.75265(12) 0.06463(7) 0.0288(3) Uani 1 1 d . . . . .
N4 N 0.70076(16) 0.23805(12) 0.26030(7) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.81263(17) 0.48728(13) 0.29877(7) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.39953(16) 0.25742(12) 0.21329(7) 0.0156(3) Uani 1 1 d . . . . .
O00H O 1.00084(18) 0.77974(13) 0.11602(8) 0.0354(4) Uani 1 1 d . . . . .
O00I O 0.9337(2) 0.90670(13) 0.04663(8) 0.0394(4) Uani 1 1 d . . . . .
O00J O 0.8639(2) 0.89085(14) 0.15034(9) 0.0464(5) Uani 1 1 d . . . . .
O0 O 0.9645(4) 0.3436(3) 0.46972(19) 0.0355(8) Uani 0.848(7) 1 d D U P A 1
C00L C 0.65024(19) 0.21055(14) 0.36765(9) 0.0142(4) Uani 1 1 d . . . . .
O1 O 1.2085(3) 0.3306(3) 0.51173(15) 0.0420(6) Uani 0.848(7) 1 d D U P A 1
O2 O 1.0990(5) 0.2825(3) 0.39943(15) 0.0410(9) Uani 0.848(7) 1 d D U P A 1
C00P C 0.71427(19) 0.17746(15) 0.31312(9) 0.0148(4) Uani 1 1 d . . . . .
C00Q C 0.52626(19) 0.33404(14) 0.39708(9) 0.0144(4) Uani 1 1 d . . . . .
C00R C 0.3874(2) 0.27673(14) 0.14887(9) 0.0150(4) Uani 1 1 d . . . . .
C00S C 0.74374(19) 0.49197(14) 0.18246(9) 0.0140(4) Uani 1 1 d . . . . .
C00T C 0.84359(19) 0.54281(15) 0.24611(9) 0.0150(4) Uani 1 1 d . . . . .
C00U C 0.47306(19) 0.42628(15) 0.37311(9) 0.0157(4) Uani 1 1 d . . . . .
C00V C 0.6743(2) 0.46135(14) 0.06369(9) 0.0143(4) Uani 1 1 d . . . . .
C00W C 0.51704(19) 0.36272(14) 0.13467(9) 0.0140(4) Uani 1 1 d . . . . .
C00X C 0.5645(2) 0.15410(14) 0.53651(9) 0.0152(4) Uani 1 1 d . . . . .
C00Y C 0.7431(2) 0.20813(16) 0.20593(9) 0.0181(4) Uani 1 1 d . . . . .
H00Y H 0.734095 0.249411 0.168790 0.022 Uiso 1 1 calc R U . . .
C00Z C 0.5406(2) 0.38616(14) 0.07203(9) 0.0150(4) Uani 1 1 d . . . . .
H00Z H 0.465840 0.351117 0.034528 0.018 Uiso 1 1 calc R U . . .
C010 C 0.63912(19) 0.16140(14) 0.42574(9) 0.0149(4) Uani 1 1 d . . . . .
H010 H 0.677648 0.100989 0.434342 0.018 Uiso 1 1 calc R U . . .
C011 C 0.57095(19) 0.20081(14) 0.47189(9) 0.0147(4) Uani 1 1 d . . . . .
C012 C 0.5126(2) 0.28833(15) 0.45613(9) 0.0156(4) Uani 1 1 d . . . . .
H012 H 0.463794 0.316204 0.485914 0.019 Uiso 1 1 calc R U . . .
C013 C 0.6676(2) 0.05969(15) 0.62443(9) 0.0177(4) Uani 1 1 d . . . . .
C014 C 0.6822(2) 0.40599(15) -0.11542(9) 0.0158(4) Uani 1 1 d . . . . .
C015 C 0.4600(2) 0.53504(15) 0.28578(9) 0.0190(4) Uani 1 1 d . . . . .
H015 H 0.480688 0.553385 0.243680 0.023 Uiso 1 1 calc R U . . .
C016 C 0.2912(2) 0.17798(15) 0.23050(10) 0.0192(4) Uani 1 1 d . . . . .
H016 H 0.299502 0.163919 0.275644 0.023 Uiso 1 1 calc R U . . .
C017 C 0.7142(2) 0.47572(15) -0.00233(9) 0.0152(4) Uani 1 1 d . . . . .
C018 C 0.5698(2) 0.08186(15) 0.66291(9) 0.0185(4) Uani 1 1 d . . . . .
C019 C 0.8399(2) 0.55905(15) -0.01039(9) 0.0158(4) Uani 1 1 d . . . . .
H019 H 0.892740 0.612281 0.025035 0.019 Uiso 1 1 calc R U . . .
C01A C 0.6678(2) 0.09818(15) 0.56223(9) 0.0165(4) Uani 1 1 d . . . . .
H01A H 0.738120 0.086422 0.537321 0.020 Uiso 1 1 calc R U . . .
C01B C 0.3994(2) 0.48254(15) 0.40674(9) 0.0177(4) Uani 1 1 d . . . . .
H01B H 0.378913 0.462721 0.448642 0.021 Uiso 1 1 calc R U . . .
C01C C 0.8092(2) 0.48864(15) -0.12351(9) 0.0166(4) Uani 1 1 d . . . . .
C01D C 0.4597(2) 0.17037(14) 0.57288(9) 0.0165(4) Uani 1 1 d . . . . .
H01D H 0.385330 0.204479 0.554435 0.020 Uiso 1 1 calc R U . . .
C01E C 0.6345(2) 0.40004(15) -0.05566(9) 0.0159(4) Uani 1 1 d . . . . .
H01E H 0.547401 0.344332 -0.050987 0.019 Uiso 1 1 calc R U . . .
C01F C 0.2662(2) 0.21785(15) 0.10074(9) 0.0187(4) Uani 1 1 d . . . . .
H01F H 0.259719 0.233246 0.055854 0.022 Uiso 1 1 calc R U . . .
C01G C 0.9565(2) 0.64016(16) 0.25218(9) 0.0190(4) Uani 1 1 d . . . . .
H01G H 0.977520 0.677170 0.214426 0.023 Uiso 1 1 calc R U . . .
C01H C 0.3560(2) 0.56855(15) 0.37816(10) 0.0208(4) Uani 1 1 d . . . . .
H01H H 0.305605 0.608659 0.400310 0.025 Uiso 1 1 calc R U . . .
C01I C 0.8878(2) 0.56414(15) -0.07016(9) 0.0160(4) Uani 1 1 d . . . . .
O3 O 1.0016(3) 0.1723(2) 0.47974(18) 0.0476(8) Uani 0.848(7) 1 d D U P A 1
C01K C 0.7744(2) 0.51663(14) 0.12109(9) 0.0149(4) Uani 1 1 d . . . . .
H01K H 0.863652 0.571318 0.117693 0.018 Uiso 1 1 calc R U . . .
C01L C 0.4652(2) 0.13614(15) 0.63634(9) 0.0177(4) Uani 1 1 d . . . . .
C01M C 0.7756(2) 0.09165(15) 0.31289(9) 0.0176(4) Uani 1 1 d . . . . .
H01M H 0.789416 0.053861 0.351310 0.021 Uiso 1 1 calc R U . . .
C01N C 0.8170(2) 0.06094(16) 0.25609(10) 0.0207(4) Uani 1 1 d . . . . .
H01N H 0.856721 0.000641 0.254533 0.025 Uiso 1 1 calc R U . . .
C01O C 1.0385(2) 0.68246(17) 0.31504(10) 0.0233(4) Uani 1 1 d . . . . .
H01O H 1.116034 0.749412 0.320744 0.028 Uiso 1 1 calc R U . . .
C01P C 0.3874(2) 0.59504(15) 0.31681(10) 0.0214(4) Uani 1 1 d . . . . .
H01P H 0.359145 0.653774 0.296461 0.026 Uiso 1 1 calc R U . . .
C01Q C 0.7001(2) 0.10709(17) 0.77393(9) 0.0248(4) Uani 1 1 d . . . . .
H01C H 0.792940 0.099244 0.761920 0.037 Uiso 1 1 calc R U . . .
H01I H 0.691842 0.079393 0.817113 0.037 Uiso 1 1 calc R U . . .
H01J H 0.703049 0.183981 0.775948 0.037 Uiso 1 1 calc R U . . .
C01R C 0.1677(2) 0.11554(16) 0.18526(10) 0.0214(4) Uani 1 1 d . . . . .
H01R H 0.092901 0.059459 0.199074 0.026 Uiso 1 1 calc R U . . .
C01S C 0.8931(2) 0.58478(16) -0.21397(9) 0.0217(4) Uani 1 1 d . . . . .
H01L H 0.884560 0.568072 -0.261235 0.033 Uiso 1 1 calc R U . . .
H01Q H 0.996921 0.627297 -0.194462 0.033 Uiso 1 1 calc R U . . .
H01S H 0.823243 0.626773 -0.207706 0.033 Uiso 1 1 calc R U . . .
C01T C 0.8937(2) 0.52857(16) 0.35882(9) 0.0200(4) Uani 1 1 d . . . . .
H01T H 0.873267 0.489216 0.395823 0.024 Uiso 1 1 calc R U . . .
C01U C 0.7992(2) 0.11991(17) 0.20161(10) 0.0217(4) Uani 1 1 d . . . . .
H01U H 0.825288 0.099978 0.161827 0.026 Uiso 1 1 calc R U . . .
C01V C 1.0065(2) 0.62676(17) 0.36888(9) 0.0223(4) Uani 1 1 d . . . . .
H01V H 1.060688 0.655017 0.412097 0.027 Uiso 1 1 calc R U . . .
C01W C 1.0962(2) 0.71980(17) -0.02787(10) 0.0224(4) Uani 1 1 d . . . . .
H01W H 1.173525 0.759671 -0.038868 0.034 Uiso 1 1 calc R U . . .
C01X C 0.2566(2) 0.20189(19) 0.65028(10) 0.0276(5) Uani 1 1 d . . . . .
H01Z H 0.192319 0.157915 0.610618 0.041 Uiso 1 1 calc R U . . .
H H 0.302598 0.275424 0.638903 0.041 Uiso 1 1 calc R U . . .
HA H 0.195190 0.205425 0.683232 0.041 Uiso 1 1 calc R U . . .
C01Y C 0.1548(2) 0.13602(16) 0.11955(10) 0.0220(4) Uani 1 1 d . . . . .
H01 H 0.070458 0.094453 0.087621 0.026 Uiso 1 1 calc R U . . .
C01Z C 0.4772(2) 0.25221(18) -0.16412(10) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.436427 0.207032 -0.205938 0.042 Uiso 1 1 calc R U . . .
HB H 0.403268 0.288416 -0.154643 0.042 Uiso 1 1 calc R U . . .
HC H 0.498112 0.206419 -0.128540 0.042 Uiso 1 1 calc R U . . .
C020 C 0.8481(2) -0.03454(18) 0.61181(11) 0.0284(5) Uani 1 1 d . . . . .
H02A H 0.780955 -0.073697 0.571274 0.043 Uiso 1 1 calc R U . . .
H02B H 0.900244 -0.082932 0.635470 0.043 Uiso 1 1 calc R U . . .
H02C H 0.922838 0.028490 0.600626 0.043 Uiso 1 1 calc R U . . .
H01X H 1.038(2) 0.7659(18) -0.0168(10) 0.017(5) Uiso 1 1 d . . . . .
H01Y H 1.130(2) 0.6881(18) 0.0119(11) 0.022(5) Uiso 1 1 d . . . . .
O4 O 0.8771(8) 0.0012(6) 0.4633(4) 0.0439(17) Uani 0.25 1 d . . P . .
H4A H 0.863649 -0.011898 0.420823 0.066 Uiso 0.25 1 d R U P . .
H4B H 0.955129 -0.020998 0.479313 0.066 Uiso 0.25 1 d R U P . .
ClA Cl 1.1088(11) 0.3008(6) 0.4796(4) 0.0269(3) Uani 0.152(7) 1 d D U P A 2
O0A O 1.011(2) 0.3704(14) 0.4695(13) 0.040(4) Uani 0.152(7) 1 d D U P A 2
O2A O 1.132(3) 0.2667(19) 0.4168(7) 0.041(4) Uani 0.152(7) 1 d D U P A 2
O3A O 1.0255(16) 0.2118(13) 0.5117(9) 0.0476(8) Uani 0.152(7) 1 d D U P A 2
O1A O 1.2497(18) 0.3567(18) 0.5230(9) 0.0420(6) Uani 0.152(7) 1 d D U P A 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 N1 1.9254(15) . ?
Co1 N2 1.9913(16) . ?
Co1 N3 1.8662(15) . ?
Co1 N4 2.0036(16) . ?
Co1 N5 2.1592(15) . ?
Co1 N6 2.1390(15) . ?
Cl02 O00D 1.4397(15) . ?
Cl02 O00H 1.4391(17) . ?
Cl02 O00I 1.4351(16) . ?
Cl02 O00J 1.4320(17) . ?
Cl O0 1.424(2) . ?
Cl O1 1.437(2) . ?
Cl O2 1.434(3) . ?
Cl O3 1.464(2) . ?
O004 C014 1.370(2) . ?
O004 C01Z 1.432(2) . ?
O005 C018 1.377(2) . ?
O005 C01Q 1.442(2) . ?
O006 C01L 1.364(2) . ?
O006 C01X 1.432(2) . ?
O007 C01C 1.374(2) . ?
O007 C01S 1.440(2) . ?
O008 C013 1.366(2) . ?
O008 C020 1.433(3) . ?
O009 C01I 1.369(2) . ?
O009 C01W 1.424(2) . ?
N1 C00S 1.355(2) . ?
N1 C00W 1.352(2) . ?
N2 C00U 1.364(2) . ?
N2 C015 1.339(2) . ?
N3 C00L 1.347(2) . ?
N3 C00Q 1.349(2) . ?
N4 C00P 1.366(2) . ?
N4 C00Y 1.342(2) . ?
N5 C00T 1.353(2) . ?
N5 C01T 1.340(2) . ?
N6 C00R 1.353(2) . ?
N6 C016 1.337(2) . ?
C00L C00P 1.478(2) . ?
C00L C010 1.381(3) . ?
C00P C01M 1.377(3) . ?
C00Q C00U 1.471(3) . ?
C00Q C012 1.383(3) . ?
C00R C00W 1.483(2) . ?
C00R C01F 1.387(3) . ?
C00S C00T 1.483(2) . ?
C00S C01K 1.381(3) . ?
C00T C01G 1.385(3) . ?
C00U C01B 1.383(3) . ?
C00V C00Z 1.401(3) . ?
C00V C017 1.487(2) . ?
C00V C01K 1.404(3) . ?
C00W C00Z 1.384(3) . ?
C00X C011 1.486(2) . ?
C00X C01A 1.397(3) . ?
C00X C01D 1.401(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C01U 1.382(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C011 1.400(3) . ?
C011 C012 1.401(3) . ?
C012 H012 0.9500 . ?
C013 C018 1.401(3) . ?
C013 C01A 1.392(3) . ?
C014 C01C 1.402(3) . ?
C014 C01E 1.390(3) . ?
C015 H015 0.9500 . ?
C015 C01P 1.378(3) . ?
C016 H016 0.9500 . ?
C016 C01R 1.381(3) . ?
C017 C019 1.399(3) . ?
C017 C01E 1.399(3) . ?
C018 C01L 1.395(3) . ?
C019 H019 0.9500 . ?
C019 C01I 1.391(3) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C01H 1.389(3) . ?
C01C C01I 1.396(3) . ?
C01D H01D 0.9500 . ?
C01D C01L 1.393(3) . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9500 . ?
C01F C01Y 1.386(3) . ?
C01G H01G 0.9500 . ?
C01G C01O 1.393(3) . ?
C01H H01H 0.9500 . ?
C01H C01P 1.388(3) . ?
C01K H01K 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.386(3) . ?
C01N H01N 0.9500 . ?
C01N C01U 1.386(3) . ?
C01O H01O 0.9500 . ?
C01O C01V 1.377(3) . ?
C01P H01P 0.9500 . ?
C01Q H01C 0.9800 . ?
C01Q H01I 0.9800 . ?
C01Q H01J 0.9800 . ?
C01R H01R 0.9500 . ?
C01R C01Y 1.382(3) . ?
C01S H01L 0.9800 . ?
C01S H01Q 0.9800 . ?
C01S H01S 0.9800 . ?
C01T H01T 0.9500 . ?
C01T C01V 1.388(3) . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.8400 . ?
C01W H01X 0.96(2) . ?
C01W H01Y 0.97(2) . ?
C01X H01Z 0.9800 . ?
C01X H 0.9800 . ?
C01X HA 0.9800 . ?
C01Y H01 0.9500 . ?
C01Z H1 0.9800 . ?
C01Z HB 0.9800 . ?
C01Z HC 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
O4 H4A 0.8701 . ?
O4 H4B 0.8701 . ?
ClA O0A 1.439(7) . ?
ClA O2A 1.437(7) . ?
ClA O3A 1.451(7) . ?
ClA O1A 1.439(7) . ?

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
N1 Co1 N2 101.59(6) . . ?
N1 Co1 N4 96.15(6) . . ?
N1 Co1 N5 78.77(6) . . ?
N1 Co1 N6 78.70(6) . . ?
N2 Co1 N4 162.21(6) . . ?
N2 Co1 N5 88.13(6) . . ?
N2 Co1 N6 93.48(6) . . ?
N3 Co1 N1 177.26(6) . . ?
N3 Co1 N2 81.07(6) . . ?
N3 Co1 N4 81.18(6) . . ?
N3 Co1 N5 102.05(6) . . ?
N3 Co1 N6 100.59(6) . . ?
N4 Co1 N5 96.74(6) . . ?
N4 Co1 N6 88.60(6) . . ?
N6 Co1 N5 157.28(6) . . ?
O00H Cl02 O00D 108.66(10) . . ?
O00I Cl02 O00D 109.06(9) . . ?
O00I Cl02 O00H 109.02(10) . . ?
O00J Cl02 O00D 110.00(9) . . ?
O00J Cl02 O00H 109.41(11) . . ?
O00J Cl02 O00I 110.66(11) . . ?
O0 Cl O1 110.1(2) . . ?
O0 Cl O2 110.3(2) . . ?
O0 Cl O3 107.49(17) . . ?
O1 Cl O3 109.64(18) . . ?
O2 Cl O1 109.9(2) . . ?
O2 Cl O3 109.4(2) . . ?
C014 O004 C01Z 116.92(14) . . ?
C018 O005 C01Q 113.80(14) . . ?
C01L O006 C01X 117.87(14) . . ?
C01C O007 C01S 117.66(15) . . ?
C013 O008 C020 116.80(15) . . ?
C01I O009 C01W 117.62(14) . . ?
C00S N1 Co1 119.86(12) . . ?
C00W N1 Co1 119.96(12) . . ?
C00W N1 C00S 119.13(15) . . ?
C00U N2 Co1 114.21(12) . . ?
C015 N2 Co1 127.46(13) . . ?
C015 N2 C00U 118.33(16) . . ?
C00L N3 Co1 119.92(12) . . ?
C00L N3 C00Q 120.34(15) . . ?
C00Q N3 Co1 119.69(12) . . ?
C00P N4 Co1 113.74(12) . . ?
C00Y N4 Co1 128.49(13) . . ?
C00Y N4 C00P 117.63(16) . . ?
C00T N5 Co1 111.92(11) . . ?
C01T N5 Co1 128.34(12) . . ?
C01T N5 C00T 118.63(16) . . ?
C00R N6 Co1 112.72(11) . . ?
C016 N6 Co1 128.73(13) . . ?
C016 N6 C00R 118.42(16) . . ?
N3 C00L C00P 112.04(15) . . ?
N3 C00L C010 121.11(16) . . ?
C010 C00L C00P 126.80(17) . . ?
N4 C00P C00L 113.09(16) . . ?
N4 C00P C01M 122.19(16) . . ?
C01M C00P C00L 124.66(16) . . ?
N3 C00Q C00U 112.04(15) . . ?
N3 C00Q C012 121.03(16) . . ?
C012 C00Q C00U 126.92(17) . . ?
N6 C00R C00W 114.07(15) . . ?
N6 C00R C01F 122.19(16) . . ?
C01F C00R C00W 123.70(16) . . ?
N1 C00S C00T 113.63(15) . . ?
N1 C00S C01K 121.49(16) . . ?
C01K C00S C00T 124.82(16) . . ?
N5 C00T C00S 114.19(15) . . ?
N5 C00T C01G 122.26(17) . . ?
C01G C00T C00S 123.53(16) . . ?
N2 C00U C00Q 112.93(16) . . ?
N2 C00U C01B 122.02(17) . . ?
C01B C00U C00Q 125.05(17) . . ?
C00Z C00V C017 121.59(16) . . ?
C00Z C00V C01K 116.89(16) . . ?
C01K C00V C017 121.35(16) . . ?
N1 C00W C00R 113.74(15) . . ?
N1 C00W C00Z 121.59(16) . . ?
C00Z C00W C00R 124.55(16) . . ?
C01A C00X C011 119.78(16) . . ?
C01A C00X C01D 120.08(16) . . ?
C01D C00X C011 120.08(16) . . ?
N4 C00Y H00Y 118.6 . . ?
N4 C00Y C01U 122.89(17) . . ?
C01U C00Y H00Y 118.6 . . ?
C00V C00Z H00Z 119.9 . . ?
C00W C00Z C00V 120.27(16) . . ?
C00W C00Z H00Z 119.9 . . ?
C00L C010 H010 120.1 . . ?
C00L C010 C011 119.86(17) . . ?
C011 C010 H010 120.1 . . ?
C010 C011 C00X 121.44(16) . . ?
C010 C011 C012 117.84(16) . . ?
C012 C011 C00X 120.69(16) . . ?
C00Q C012 C011 119.80(17) . . ?
C00Q C012 H012 120.1 . . ?
C011 C012 H012 120.1 . . ?
O008 C013 C018 115.50(16) . . ?
O008 C013 C01A 124.16(17) . . ?
C01A C013 C018 120.33(17) . . ?
O004 C014 C01C 115.60(16) . . ?
O004 C014 C01E 123.76(16) . . ?
C01E C014 C01C 120.61(17) . . ?
N2 C015 H015 118.7 . . ?
N2 C015 C01P 122.65(18) . . ?
C01P C015 H015 118.7 . . ?
N6 C016 H016 118.7 . . ?
N6 C016 C01R 122.63(17) . . ?
C01R C016 H016 118.7 . . ?
C019 C017 C00V 120.38(16) . . ?
C019 C017 C01E 119.26(16) . . ?
C01E C017 C00V 120.11(16) . . ?
O005 C018 C013 120.76(17) . . ?
O005 C018 C01L 119.95(17) . . ?
C01L C018 C013 119.23(16) . . ?
C017 C019 H019 119.9 . . ?
C01I C019 C017 120.14(17) . . ?
C01I C019 H019 119.9 . . ?
C00X C01A H01A 120.1 . . ?
C013 C01A C00X 119.88(17) . . ?
C013 C01A H01A 120.1 . . ?
C00U C01B H01B 120.6 . . ?
C00U C01B C01H 118.82(17) . . ?
C01H C01B H01B 120.6 . . ?
O007 C01C C014 117.32(16) . . ?
O007 C01C C01I 123.74(16) . . ?
C01I C01C C014 118.73(16) . . ?
C00X C01D H01D 120.3 . . ?
C01L C01D C00X 119.49(17) . . ?
C01L C01D H01D 120.3 . . ?
C014 C01E C017 120.32(17) . . ?
C014 C01E H01E 119.8 . . ?
C017 C01E H01E 119.8 . . ?
C00R C01F H01F 120.7 . . ?
C01Y C01F C00R 118.57(17) . . ?
C01Y C01F H01F 120.7 . . ?
C00T C01G H01G 120.8 . . ?
C00T C01G C01O 118.30(17) . . ?
C01O C01G H01G 120.8 . . ?
C01B C01H H01H 120.5 . . ?
C01P C01H C01B 119.05(18) . . ?
C01P C01H H01H 120.5 . . ?
O009 C01I C019 123.34(17) . . ?
O009 C01I C01C 115.74(16) . . ?
C019 C01I C01C 120.90(17) . . ?
C00S C01K C00V 120.38(16) . . ?
C00S C01K H01K 119.8 . . ?
C00V C01K H01K 119.8 . . ?
O006 C01L C018 115.57(16) . . ?
O006 C01L C01D 123.66(17) . . ?
C01D C01L C018 120.77(17) . . ?
C00P C01M H01M 120.3 . . ?
C00P C01M C01N 119.37(17) . . ?
C01N C01M H01M 120.3 . . ?
C01M C01N H01N 120.6 . . ?
C01U C01N C01M 118.71(18) . . ?
C01U C01N H01N 120.6 . . ?
C01G C01O H01O 120.2 . . ?
C01V C01O C01G 119.68(18) . . ?
C01V C01O H01O 120.2 . . ?
C015 C01P C01H 119.12(18) . . ?
C015 C01P H01P 120.4 . . ?
C01H C01P H01P 120.4 . . ?
O005 C01Q H01C 109.5 . . ?
O005 C01Q H01I 109.5 . . ?
O005 C01Q H01J 109.5 . . ?
H01C C01Q H01I 109.5 . . ?
H01C C01Q H01J 109.5 . . ?
H01I C01Q H01J 109.5 . . ?
C016 C01R H01R 120.6 . . ?
C016 C01R C01Y 118.89(17) . . ?
C01Y C01R H01R 120.6 . . ?
O007 C01S H01L 109.5 . . ?
O007 C01S H01Q 109.5 . . ?
O007 C01S H01S 109.5 . . ?
H01L C01S H01Q 109.5 . . ?
H01L C01S H01S 109.5 . . ?
H01Q C01S H01S 109.5 . . ?
N5 C01T H01T 118.8 . . ?
N5 C01T C01V 122.35(17) . . ?
C01V C01T H01T 118.8 . . ?
C00Y C01U C01N 119.09(17) . . ?
C00Y C01U H01U 120.5 . . ?
C01N C01U H01U 120.5 . . ?
C01O C01V C01T 118.75(18) . . ?
C01O C01V H01V 120.6 . . ?
C01T C01V H01V 120.6 . . ?
O009 C01W H01W 109.5 . . ?
O009 C01W H01X 112.6(12) . . ?
O009 C01W H01Y 112.3(13) . . ?
H01W C01W H01X 107.5 . . ?
H01W C01W H01Y 107.3 . . ?
H01X C01W H01Y 107.4(18) . . ?
O006 C01X H01Z 109.5 . . ?
O006 C01X H 109.5 . . ?
O006 C01X HA 109.5 . . ?
H01Z C01X H 109.5 . . ?
H01Z C01X HA 109.5 . . ?
H C01X HA 109.5 . . ?
C01F C01Y H01 120.3 . . ?
C01R C01Y C01F 119.31(18) . . ?
C01R C01Y H01 120.3 . . ?
O004 C01Z H1 109.5 . . ?
O004 C01Z HB 109.5 . . ?
O004 C01Z HC 109.5 . . ?
H1 C01Z HB 109.5 . . ?
H1 C01Z HC 109.5 . . ?
HB C01Z HC 109.5 . . ?
O008 C020 H02A 109.5 . . ?
O008 C020 H02B 109.5 . . ?
O008 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
H4A O4 H4B 104.5 . . ?
O0A ClA O3A 103.3(10) . . ?
O0A ClA O1A 110.2(13) . . ?
O2A ClA O0A 109.0(13) . . ?
O2A ClA O3A 112.9(11) . . ?
O2A ClA O1A 111.4(12) . . ?
O1A ClA O3A 109.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C00S C00T -13.1(2) . . . . ?
Co1 N1 C00S C01K 164.31(13) . . . . ?
Co1 N1 C00W C00R 10.2(2) . . . . ?
Co1 N1 C00W C00Z -165.83(13) . . . . ?
Co1 N2 C00U C00Q 1.01(18) . . . . ?
Co1 N2 C00U C01B -178.57(14) . . . . ?
Co1 N2 C015 C01P 179.00(13) . . . . ?
Co1 N3 C00L C00P -0.14(19) . . . . ?
Co1 N3 C00L C010 -177.70(13) . . . . ?
Co1 N3 C00Q C00U -2.3(2) . . . . ?
Co1 N3 C00Q C012 178.03(13) . . . . ?
Co1 N4 C00P C00L 2.02(18) . . . . ?
Co1 N4 C00P C01M 179.26(14) . . . . ?
Co1 N4 C00Y C01U -175.66(14) . . . . ?
Co1 N5 C00T C00S -8.97(18) . . . . ?
Co1 N5 C00T C01G 169.37(14) . . . . ?
Co1 N5 C01T C01V -165.98(14) . . . . ?
Co1 N6 C00R C00W -0.95(18) . . . . ?
Co1 N6 C00R C01F 176.92(14) . . . . ?
Co1 N6 C016 C01R -175.81(14) . . . . ?
O004 C014 C01C O007 -2.4(2) . . . . ?
O004 C014 C01C C01I -177.44(15) . . . . ?
O004 C014 C01E C017 176.98(16) . . . . ?
O005 C018 C01L O006 2.4(2) . . . . ?
O005 C018 C01L C01D -178.39(16) . . . . ?
O007 C01C C01I O009 2.3(3) . . . . ?
O007 C01C C01I C019 -175.84(16) . . . . ?
O008 C013 C018 O005 0.2(3) . . . . ?
O008 C013 C018 C01L -176.68(16) . . . . ?
O008 C013 C01A C00X 177.87(17) . . . . ?
N1 C00S C00T N5 14.2(2) . . . . ?
N1 C00S C00T C01G -164.11(17) . . . . ?
N1 C00S C01K C00V 0.9(3) . . . . ?
N1 C00W C00Z C00V 2.2(3) . . . . ?
N2 Co1 N3 C00L 179.77(14) . . . . ?
N2 Co1 N3 C00Q 2.25(13) . . . . ?
N2 C00U C01B C01H -0.7(3) . . . . ?
N2 C015 C01P C01H -0.3(3) . . . . ?
N3 C00L C00P N4 -1.3(2) . . . . ?
N3 C00L C00P C01M -178.45(16) . . . . ?
N3 C00L C010 C011 -0.9(3) . . . . ?
N3 C00Q C00U N2 0.7(2) . . . . ?
N3 C00Q C00U C01B -179.75(16) . . . . ?
N3 C00Q C012 C011 0.2(3) . . . . ?
N4 Co1 N3 C00L 0.97(13) . . . . ?
N4 Co1 N3 C00Q -176.54(14) . . . . ?
N4 C00P C01M C01N -4.0(3) . . . . ?
N4 C00Y C01U C01N -1.8(3) . . . . ?
N5 Co1 N3 C00L -94.09(13) . . . . ?
N5 Co1 N3 C00Q 88.39(13) . . . . ?
N5 C00T C01G C01O -1.1(3) . . . . ?
N5 C01T C01V C01O -1.5(3) . . . . ?
N6 Co1 N3 C00L 87.87(13) . . . . ?
N6 Co1 N3 C00Q -89.65(13) . . . . ?
N6 C00R C00W N1 -5.4(2) . . . . ?
N6 C00R C00W C00Z 170.51(16) . . . . ?
N6 C00R C01F C01Y -0.5(3) . . . . ?
N6 C016 C01R C01Y -0.3(3) . . . . ?
C00L N3 C00Q C00U -179.78(15) . . . . ?
C00L N3 C00Q C012 0.5(3) . . . . ?
C00L C00P C01M C01N 172.94(17) . . . . ?
C00L C010 C011 C00X -176.55(15) . . . . ?
C00L C010 C011 C012 1.6(3) . . . . ?
C00P N4 C00Y C01U -0.2(3) . . . . ?
C00P C00L C010 C011 -178.04(16) . . . . ?
C00P C01M C01N C01U 1.8(3) . . . . ?
C00Q N3 C00L C00P 177.36(15) . . . . ?
C00Q N3 C00L C010 -0.2(3) . . . . ?
C00Q C00U C01B C01H 179.73(17) . . . . ?
C00R N6 C016 C01R -0.3(3) . . . . ?
C00R C00W C00Z C00V -173.47(16) . . . . ?
C00R C01F C01Y C01R -0.1(3) . . . . ?
C00S N1 C00W C00R 178.53(15) . . . . ?
C00S N1 C00W C00Z 2.5(3) . . . . ?
C00S C00T C01G C01O 177.05(17) . . . . ?
C00T N5 C01T C01V 0.9(3) . . . . ?
C00T C00S C01K C00V 178.06(16) . . . . ?
C00T C01G C01O C01V 0.5(3) . . . . ?
C00U N2 C015 C01P -0.2(3) . . . . ?
C00U C00Q C012 C011 -179.42(17) . . . . ?
C00U C01B C01H C01P 0.2(3) . . . . ?
C00V C017 C019 C01I 172.10(16) . . . . ?
C00V C017 C01E C014 -172.57(16) . . . . ?
C00W N1 C00S C00T 178.56(15) . . . . ?
C00W N1 C00S C01K -4.0(3) . . . . ?
C00W C00R C01F C01Y 177.13(17) . . . . ?
C00X C011 C012 C00Q 176.87(16) . . . . ?
C00X C01D C01L O006 176.47(16) . . . . ?
C00X C01D C01L C018 -2.7(3) . . . . ?
C00Y N4 C00P C00L -174.14(15) . . . . ?
C00Y N4 C00P C01M 3.1(2) . . . . ?
C00Z C00V C017 C019 173.21(17) . . . . ?
C00Z C00V C017 C01E -12.6(3) . . . . ?
C00Z C00V C01K C00S 3.6(3) . . . . ?
C010 C00L C00P N4 176.12(16) . . . . ?
C010 C00L C00P C01M -1.0(3) . . . . ?
C010 C011 C012 C00Q -1.3(3) . . . . ?
C011 C00X C01A C013 176.36(16) . . . . ?
C011 C00X C01D C01L -173.27(16) . . . . ?
C012 C00Q C00U N2 -179.64(16) . . . . ?
C012 C00Q C00U C01B -0.1(3) . . . . ?
C013 C018 C01L O006 179.30(16) . . . . ?
C013 C018 C01L C01D -1.4(3) . . . . ?
C014 C01C C01I O009 177.03(16) . . . . ?
C014 C01C C01I C019 -1.1(3) . . . . ?
C015 N2 C00U C00Q -179.70(15) . . . . ?
C015 N2 C00U C01B 0.7(3) . . . . ?
C016 N6 C00R C00W -177.16(15) . . . . ?
C016 N6 C00R C01F 0.7(3) . . . . ?
C016 C01R C01Y C01F 0.5(3) . . . . ?
C017 C00V C00Z C00W 170.26(16) . . . . ?
C017 C00V C01K C00S -171.75(16) . . . . ?
C017 C019 C01I O009 -176.13(16) . . . . ?
C017 C019 C01I C01C 1.9(3) . . . . ?
C018 C013 C01A C00X -3.5(3) . . . . ?
C019 C017 C01E C014 1.7(3) . . . . ?
C01A C00X C011 C010 22.1(3) . . . . ?
C01A C00X C011 C012 -155.94(17) . . . . ?
C01A C00X C01D C01L 3.8(3) . . . . ?
C01A C013 C018 O005 -178.51(16) . . . . ?
C01A C013 C018 C01L 4.6(3) . . . . ?
C01B C01H C01P C015 0.3(3) . . . . ?
C01C C014 C01E C017 -1.0(3) . . . . ?
C01D C00X C011 C010 -160.79(17) . . . . ?
C01D C00X C011 C012 21.2(3) . . . . ?
C01D C00X C01A C013 -0.7(3) . . . . ?
C01E C014 C01C O007 175.72(16) . . . . ?
C01E C014 C01C C01I 0.7(3) . . . . ?
C01E C017 C019 C01I -2.2(3) . . . . ?
C01F C00R C00W N1 176.75(17) . . . . ?
C01F C00R C00W C00Z -7.3(3) . . . . ?
C01G C01O C01V C01T 0.7(3) . . . . ?
C01K C00S C00T N5 -163.15(17) . . . . ?
C01K C00S C00T C01G 18.5(3) . . . . ?
C01K C00V C00Z C00W -5.1(2) . . . . ?
C01K C00V C017 C019 -11.7(3) . . . . ?
C01K C00V C017 C01E 162.52(17) . . . . ?
C01M C01N C01U C00Y 0.9(3) . . . . ?
C01Q O005 C018 C013 74.3(2) . . . . ?
C01Q O005 C018 C01L -108.76(19) . . . . ?
C01S O007 C01C C014 134.67(17) . . . . ?
C01S O007 C01C C01I -50.6(2) . . . . ?
C01T N5 C00T C00S -177.92(16) . . . . ?
C01T N5 C00T C01G 0.4(3) . . . . ?
C01W O009 C01I C019 -3.4(3) . . . . ?
C01W O009 C01I C01C 178.47(16) . . . . ?
C01X O006 C01L C018 -175.61(17) . . . . ?
C01X O006 C01L C01D 5.2(3) . . . . ?
C01Z O004 C014 C01C -174.95(17) . . . . ?
C01Z O004 C014 C01E 7.0(3) . . . . ?
C020 O008 C013 C018 172.26(17) . . . . ?
C020 O008 C013 C01A -9.0(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 160.5 40.1 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.427
####################################################################### 
# 
# 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_4fc0
_database_code_depnum_ccdc_archive 'CCDC 2344578'
loop_
_audit_author_name
_audit_author_address
'Swaraj Sengupta'
;Birla Institute of Technology, Mesra, Ranchi, India
India
;
_audit_update_record             
;
2025-03-17 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_audit_creation_date             2025-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 Co F2 N6, 1(Cl1 O4), Cl, H2 O'
_chemical_formula_sum            'C42 H30 Cl2 Co F2 N6 O5'
_chemical_formula_weight         866.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21H14 N3 FBr O1 '
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'
F F 0.0171 0.0103 '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'

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

_cell_length_a                   8.9320(7)
_cell_length_b                   10.3376(8)
_cell_length_c                   21.3919(16)
_cell_angle_alpha                85.981(6)
_cell_angle_beta                 78.249(6)
_cell_angle_gamma                74.246(7)
_cell_volume                     1861.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4732
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.5290
_cell_measurement_theta_min      3.5930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13213
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4324
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  59.00   1.00  100.07    --  -10.22  57.00   0.00   95
  2  ω    -75.00  14.00   1.00  100.07    --  -10.22 -77.00  90.00   89
  3  ω    -79.00  13.00   1.00  100.07    --  -10.22 -57.00-150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4975
_reflns_number_total             6549
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         6549
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.8102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O0AC-O0 = O0AC-O3 = O3-O0 = O0-O01M = O01M-O0AC = O01M-O3 = O01K-O0AA = O0AA-
 O1 = O1-O01K = O00Y-O0AA = O00Y-O01K = O00Y-O1 = O0AB-O2 = O2-O00Z = O00Z-O0AB
 = O0AB-O01L = O01L-O2 = O01L-O00Z
 2.4 with sigma of 0.02
 Cl-O01L \\sim Cl00-O00Y \\sim ClA-O01M \\sim Cl-O2 \\sim ClA-O3 \\sim Cl00-O1
\\sim ClA-O0 \\sim Cl-O00Z
 \\sim Cl00-O0AA \\sim Cl-O0AB \\sim ClA-O0AC \\sim Cl00-O01K
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O0AA \\sim O01K \\sim O0AB \\sim O0AC \\sim O2 \\sim O3 \\sim O1 \\sim O0 \\sim
O00Z: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(O2A) = Uanis(Cl2)
Uanis(Cl1) = Uanis(O1A)
Uanis(Cl) = Uanis(Cl00) = Uanis(ClA)
Uanis(O01L) = Uanis(O00Y) = Uanis(O01M)
Uanis(O01K) = Uanis(O2)
4. Others
 1*[Sof(Cl00)+Sof(O00Y)+Sof(O01K)+Sof(O1)+Sof(O0AA)]+1*[Sof(O0AB)+Sof(O01L)+
 Sof(O2)+Sof(O00Z)+Sof(Cl)]+1*[Sof(ClA)+Sof(O0AC)+Sof(O0)+Sof(O3)+Sof(O01M)]=1
 with esd of 0
 Sof(Cl00)=Sof(O00Y)=Sof(O01K)=Sof(O1)=Sof(O0AA)=FVAR(1)
 Sof(O0AB)=Sof(O01L)=Sof(O2)=Sof(O00Z)=Sof(Cl)=FVAR(2)
 Sof(ClA)=Sof(O0AC)=Sof(O0)=Sof(O3)=Sof(O01M)=FVAR(3)
 Fixed Sof: Cl1(0.5) Cl2(0.5) O2A(0.5) H2AA(0.5) H2AB(0.5) O1A(0.5) H1AA(0.5)
 H1AB(0.5)
5.a Free rotating group:
 O2A(H2AA,H2AB), O1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C42(H42), C7(H7), C15(H15), C28(H28), C21(H21), C18(H18), C22(H22),
 C39(H39), C4(H4), C1(H1), C41(H41), C25(H25), C11(H11), C10(H10), C40(H40),
 C23(H23), C19(H19), C20(H20), C24(H24), C14(H14), C2(H2), C13(H13), C3(H3),
 C35(H35), C34(H34), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.47040(5) 0.50067(4) 0.25494(2) 0.03369(14) Uani 1 1 d . . . . .
Cl00 Cl 0.0071(11) 0.7183(9) 0.0938(4) 0.0662(7) Uani 0.472(3) 1 d D . P A 1
Cl1 Cl 0.0423(4) 0.8604(4) 0.5442(2) 0.0681(8) Uani 0.5 1 d . . P B 1
F1 F 0.4046(3) -0.0244(2) 0.68059(9) 0.0768(7) Uani 1 1 d . . . . .
N5 N 0.6433(3) 0.5543(2) 0.29141(11) 0.0366(6) Uani 1 1 d . . . . .
N2 N 0.4550(3) 0.4089(2) 0.33515(11) 0.0331(6) Uani 1 1 d . . . . .
N4 N 0.4842(3) 0.5926(3) 0.17488(11) 0.0337(6) Uani 1 1 d . . . . .
N6 N 0.3098(3) 0.6818(2) 0.28033(11) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.2822(3) 0.4200(3) 0.25251(11) 0.0378(6) Uani 1 1 d . . . . .
N3 N 0.6363(3) 0.3527(3) 0.19734(11) 0.0386(6) Uani 1 1 d . . . . .
F2 F 0.5107(4) 0.9930(3) -0.17816(9) 0.0934(9) Uani 1 1 d . . . . .
C17 C 0.6590(3) 0.5018(3) 0.34993(13) 0.0340(7) Uani 1 1 d . . . . .
C6 C 0.3462(3) 0.3385(3) 0.35277(13) 0.0332(7) Uani 1 1 d . . . . .
C16 C 0.5522(3) 0.4146(3) 0.37499(13) 0.0330(7) Uani 1 1 d . . . . .
C26 C 0.6775(3) 0.3956(3) 0.13664(13) 0.0369(7) Uani 1 1 d . . . . .
C8 C 0.4356(3) 0.2710(3) 0.45173(13) 0.0334(7) Uani 1 1 d . . . . .
C5 C 0.2450(3) 0.3465(3) 0.30532(14) 0.0351(7) Uani 1 1 d . . . . .
C27 C 0.5848(3) 0.5316(3) 0.12261(13) 0.0358(7) Uani 1 1 d . . . . .
C38 C 0.2899(3) 0.7699(3) 0.23131(13) 0.0352(7) Uani 1 1 d . . . . .
C9 C 0.4274(3) 0.1941(3) 0.51284(13) 0.0368(7) Uani 1 1 d . . . . .
C36 C 0.3949(4) 0.7846(3) 0.11211(14) 0.0397(7) Uani 1 1 d . . . . .
H36 H 0.329787 0.871138 0.109487 0.048 Uiso 1 1 calc R U . . .
C37 C 0.3910(3) 0.7176(3) 0.16967(13) 0.0353(7) Uani 1 1 d . . . . .
C42 C 0.2230(4) 0.7183(3) 0.33861(14) 0.0414(8) Uani 1 1 d . . . . .
H42 H 0.235205 0.657405 0.372493 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3336(3) 0.2706(3) 0.41013(14) 0.0372(7) Uani 1 1 d . . . . .
H7 H 0.256366 0.223792 0.421509 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5458(3) 0.3471(3) 0.43268(13) 0.0364(7) Uani 1 1 d . . . . .
H15 H 0.614794 0.351792 0.459158 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4962(4) 0.7239(3) 0.05732(14) 0.0394(7) Uani 1 1 d . . . . .
C28 C 0.5913(4) 0.5951(3) 0.06404(14) 0.0394(7) Uani 1 1 d . . . . .
H28 H 0.660098 0.551522 0.028545 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7338(4) 0.6361(3) 0.26538(15) 0.0443(8) Uani 1 1 d . . . . .
H21 H 0.724224 0.673025 0.225013 0.053 Uiso 1 1 calc R U . . .
C18 C 0.7638(3) 0.5290(3) 0.38304(15) 0.0418(8) Uani 1 1 d . . . . .
H18 H 0.772320 0.491219 0.423330 0.050 Uiso 1 1 calc R U . . .
C22 C 0.7098(4) 0.2279(4) 0.21333(16) 0.0459(8) Uani 1 1 d . . . . .
H22 H 0.679841 0.196389 0.254524 0.055 Uiso 1 1 calc R U . . .
C39 C 0.1844(4) 0.8944(3) 0.23966(16) 0.0489(8) Uani 1 1 d . . . . .
H39 H 0.171548 0.953527 0.205136 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1197(4) 0.2893(3) 0.31362(16) 0.0464(8) Uani 1 1 d . . . . .
H4 H 0.097008 0.237705 0.349905 0.056 Uiso 1 1 calc R U . . .
O00Y O 0.1374(16) 0.6045(16) 0.0703(11) 0.089(3) Uani 0.472(3) 1 d D . P A 1
C1 C 0.1925(4) 0.4383(3) 0.20864(15) 0.0469(8) Uani 1 1 d . . . . .
H1 H 0.217538 0.488836 0.172247 0.056 Uiso 1 1 calc R U . . .
C41 C 0.1181(4) 0.8413(4) 0.34982(16) 0.0486(9) Uani 1 1 d . . . . .
H41 H 0.061105 0.863941 0.390812 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4123(4) 0.0477(3) 0.62454(15) 0.0481(9) Uani 1 1 d . . . . .
C25 C 0.7978(4) 0.3162(4) 0.09326(16) 0.0509(9) Uani 1 1 d . . . . .
H25 H 0.827398 0.348633 0.052234 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3057(4) 0.0489(3) 0.58796(15) 0.0489(9) Uani 1 1 d . . . . .
H11 H 0.229866 0.000990 0.600095 0.059 Uiso 1 1 calc R U . . .
C10 C 0.3127(4) 0.1240(3) 0.53171(15) 0.0442(8) Uani 1 1 d . . . . .
H10 H 0.239189 0.127503 0.506047 0.053 Uiso 1 1 calc R U . . .
C30 C 0.5011(4) 0.7958(3) -0.00496(14) 0.0444(8) Uani 1 1 d . . . . .
C40 C 0.0972(4) 0.9313(4) 0.30012(17) 0.0547(9) Uani 1 1 d . . . . .
H40 H 0.025827 1.015559 0.306835 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8272(4) 0.1441(4) 0.17176(19) 0.0577(10) Uani 1 1 d . . . . .
H23 H 0.875120 0.057589 0.184635 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8555(4) 0.6131(3) 0.35549(16) 0.0492(9) Uani 1 1 d . . . . .
H19 H 0.927140 0.632849 0.376897 0.059 Uiso 1 1 calc R U . . .
C20 C 0.8399(4) 0.6673(3) 0.29607(16) 0.0500(9) Uani 1 1 d . . . . .
H20 H 0.900645 0.724633 0.276766 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8732(4) 0.1889(4) 0.11139(18) 0.0594(10) Uani 1 1 d . . . . .
H24 H 0.954467 0.134166 0.082841 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5349(4) 0.1847(4) 0.55221(15) 0.0533(9) Uani 1 1 d . . . . .
H14 H 0.614284 0.229142 0.540328 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0640(4) 0.3859(4) 0.21440(17) 0.0531(9) Uani 1 1 d . . . . .
H2 H 0.002517 0.401982 0.183006 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5279(5) 0.1119(4) 0.60829(16) 0.0609(10) Uani 1 1 d . . . . .
H13 H 0.600776 0.106849 0.634426 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0290(4) 0.3098(4) 0.26742(18) 0.0544(9) Uani 1 1 d . . . . .
H3 H -0.056027 0.271958 0.272169 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3712(4) 0.8957(4) -0.01729(16) 0.0546(9) Uani 1 1 d . . . . .
H35 H 0.279886 0.917191 0.014081 0.066 Uiso 1 1 calc R U . . .
C34 C 0.3744(5) 0.9642(4) -0.07517(17) 0.0638(11) Uani 1 1 d . . . . .
H34 H 0.287285 1.032165 -0.082820 0.077 Uiso 1 1 calc R U . . .
C33 C 0.5072(6) 0.9298(4) -0.12026(16) 0.0641(11) Uani 1 1 d . . . . .
C31 C 0.6357(5) 0.7671(4) -0.05208(16) 0.0659(11) Uani 1 1 d . . . . .
H31 H 0.725120 0.701309 -0.044834 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6385(6) 0.8357(4) -0.11004(18) 0.0769(14) Uani 1 1 d . . . . .
H32 H 0.729691 0.817272 -0.141585 0.092 Uiso 1 1 calc R U . . .
O01K O 0.0213(17) 0.7495(11) 0.1565(4) 0.092(2) Uani 0.472(3) 1 d D U P A 1
O1 O 0.0138(10) 0.8305(8) 0.0501(4) 0.079(2) Uani 0.472(3) 1 d D U P A 1
O0AA O -0.1420(11) 0.6905(11) 0.0986(6) 0.110(3) Uani 0.472(3) 1 d D U P A 1
O0AB O -0.0927(16) 0.6176(13) 0.1125(7) 0.101(4) Uani 0.347(3) 1 d D U P C 2
O01L O 0.1688(19) 0.625(2) 0.0703(14) 0.089(3) Uani 0.347(3) 1 d D . P C 2
O2 O 0.005(2) 0.7952(15) 0.1380(6) 0.092(2) Uani 0.347(3) 1 d D U P C 2
O00Z O -0.0403(15) 0.7838(13) 0.0342(5) 0.084(4) Uani 0.347(3) 1 d D U P C 2
Cl2 Cl 0.1015(7) 0.6223(4) 0.4863(2) 0.0767(9) Uani 0.5 1 d . . P D 1
O2A O 0.1113(19) 0.5830(13) 0.4739(6) 0.0767(9) Uani 0.5 1 d G . P E 2
H2AA H 0.050603 0.544303 0.499652 0.115 Uiso 0.5 1 d G U P E 2
H2AB H 0.063423 0.623898 0.444820 0.115 Uiso 0.5 1 d G U P E 2
O1A O -0.0009(13) 0.8948(13) 0.5532(7) 0.0681(8) Uani 0.5 1 d G . P F 2
H1AA H 0.081929 0.896829 0.566400 0.102 Uiso 0.5 1 d G U P F 2
H1AB H 0.012855 0.818487 0.537154 0.102 Uiso 0.5 1 d G U P F 2
Cl Cl 0.0063(15) 0.7054(12) 0.0889(6) 0.0662(7) Uani 0.347(3) 1 d D . P C 2
ClA Cl 0.0101(19) 0.7268(16) 0.0821(7) 0.0662(7) Uani 0.181(3) 1 d D . P G 3
O0AC O -0.078(3) 0.695(2) 0.1429(8) 0.115(5) Uani 0.181(3) 1 d D U P G 3
O0 O -0.082(2) 0.720(2) 0.0349(9) 0.091(5) Uani 0.181(3) 1 d D U P G 3
O3 O 0.039(2) 0.8562(17) 0.0880(10) 0.087(4) Uani 0.181(3) 1 d D U P G 3
O01M O 0.162(3) 0.628(3) 0.0684(18) 0.089(3) Uani 0.181(3) 1 d D . P G 3


_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 N5 2.078(2) . ?
Co1 N2 1.900(2) . ?
Co1 N4 1.897(2) . ?
Co1 N6 2.056(3) . ?
Co1 N1 2.080(2) . ?
Co1 N3 2.084(3) . ?
Cl00 O00Y 1.447(6) . ?
Cl00 O01K 1.439(6) . ?
Cl00 O1 1.445(6) . ?
Cl00 O0AA 1.419(6) . ?
F1 C12 1.366(3) . ?
N5 C17 1.348(4) . ?
N5 C21 1.342(3) . ?
N2 C6 1.346(3) . ?
N2 C16 1.349(3) . ?
N4 C27 1.355(4) . ?
N4 C37 1.345(4) . ?
N6 C38 1.347(4) . ?
N6 C42 1.346(4) . ?
N1 C5 1.352(4) . ?
N1 C1 1.326(4) . ?
N3 C26 1.353(4) . ?
N3 C22 1.335(4) . ?
F2 C33 1.358(4) . ?
C17 C16 1.484(4) . ?
C17 C18 1.377(4) . ?
C6 C5 1.475(4) . ?
C6 C7 1.370(4) . ?
C16 C15 1.373(4) . ?
C26 C27 1.471(4) . ?
C26 C25 1.382(4) . ?
C8 C9 1.481(4) . ?
C8 C7 1.398(4) . ?
C8 C15 1.402(4) . ?
C5 C4 1.377(4) . ?
C27 C28 1.371(4) . ?
C38 C37 1.482(4) . ?
C38 C39 1.372(4) . ?
C9 C10 1.390(4) . ?
C9 C14 1.381(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.369(4) . ?
C36 C29 1.396(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.362(5) . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C29 C28 1.387(4) . ?
C29 C30 1.478(4) . ?
C28 H28 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.372(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.371(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.371(5) . ?
C12 C11 1.347(5) . ?
C12 C13 1.349(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.375(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.385(4) . ?
C10 H10 0.9300 . ?
C30 C35 1.385(5) . ?
C30 C31 1.380(5) . ?
C40 H40 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.362(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.371(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(5) . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.382(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.348(6) . ?
C33 C32 1.351(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32 0.9300 . ?
O0AB Cl 1.431(7) . ?
O01L Cl 1.453(7) . ?
O2 Cl 1.446(7) . ?
O00Z Cl 1.444(7) . ?
O2A H2AA 0.8500 . ?
O2A H2AB 0.8500 . ?
O1A H1AA 0.8499 . ?
O1A H1AB 0.8500 . ?
ClA O0AC 1.445(7) . ?
ClA O0 1.443(7) . ?
ClA O3 1.447(7) . ?
ClA O01M 1.451(7) . ?

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
N5 Co1 N1 158.91(9) . . ?
N5 Co1 N3 92.94(9) . . ?
N2 Co1 N5 79.58(9) . . ?
N2 Co1 N6 99.94(10) . . ?
N2 Co1 N1 79.57(9) . . ?
N2 Co1 N3 100.80(10) . . ?
N4 Co1 N5 100.75(9) . . ?
N4 Co1 N2 179.60(10) . . ?
N4 Co1 N6 79.82(10) . . ?
N4 Co1 N1 100.09(10) . . ?
N4 Co1 N3 79.43(10) . . ?
N6 Co1 N5 91.58(9) . . ?
N6 Co1 N1 88.90(9) . . ?
N6 Co1 N3 159.24(9) . . ?
N1 Co1 N3 94.04(9) . . ?
O01K Cl00 O00Y 108.5(9) . . ?
O01K Cl00 O1 111.0(7) . . ?
O1 Cl00 O00Y 108.7(9) . . ?
O0AA Cl00 O00Y 111.9(9) . . ?
O0AA Cl00 O01K 108.2(8) . . ?
O0AA Cl00 O1 108.5(7) . . ?
C17 N5 Co1 113.60(17) . . ?
C21 N5 Co1 128.5(2) . . ?
C21 N5 C17 117.8(3) . . ?
C6 N2 Co1 120.19(19) . . ?
C6 N2 C16 119.5(2) . . ?
C16 N2 Co1 120.26(18) . . ?
C27 N4 Co1 120.3(2) . . ?
C37 N4 Co1 119.82(19) . . ?
C37 N4 C27 119.8(2) . . ?
C38 N6 Co1 114.07(19) . . ?
C42 N6 Co1 127.5(2) . . ?
C42 N6 C38 118.4(3) . . ?
C5 N1 Co1 113.25(19) . . ?
C1 N1 Co1 128.5(2) . . ?
C1 N1 C5 118.1(3) . . ?
C26 N3 Co1 113.2(2) . . ?
C22 N3 Co1 128.9(2) . . ?
C22 N3 C26 117.9(3) . . ?
N5 C17 C16 113.7(2) . . ?
N5 C17 C18 122.4(3) . . ?
C18 C17 C16 123.9(3) . . ?
N2 C6 C5 113.0(2) . . ?
N2 C6 C7 121.3(3) . . ?
C7 C6 C5 125.6(2) . . ?
N2 C16 C17 112.8(2) . . ?
N2 C16 C15 121.5(2) . . ?
C15 C16 C17 125.7(3) . . ?
N3 C26 C27 114.0(3) . . ?
N3 C26 C25 121.5(3) . . ?
C25 C26 C27 124.6(3) . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 C15 116.8(3) . . ?
C15 C8 C9 121.8(3) . . ?
N1 C5 C6 113.9(2) . . ?
N1 C5 C4 121.8(3) . . ?
C4 C5 C6 124.3(3) . . ?
N4 C27 C26 112.8(2) . . ?
N4 C27 C28 120.8(3) . . ?
C28 C27 C26 126.4(3) . . ?
N6 C38 C37 113.3(3) . . ?
N6 C38 C39 121.6(3) . . ?
C39 C38 C37 125.1(3) . . ?
C10 C9 C8 120.6(3) . . ?
C14 C9 C8 122.2(3) . . ?
C14 C9 C10 117.2(3) . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C29 120.3(3) . . ?
C29 C36 H36 119.8 . . ?
N4 C37 C38 113.0(2) . . ?
N4 C37 C36 121.1(3) . . ?
C36 C37 C38 126.0(3) . . ?
N6 C42 H42 118.8 . . ?
N6 C42 C41 122.4(3) . . ?
C41 C42 H42 118.8 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C16 C15 C8 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C8 C15 H15 119.9 . . ?
C36 C29 C30 120.6(3) . . ?
C28 C29 C36 117.4(3) . . ?
C28 C29 C30 122.0(3) . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
N5 C21 H21 118.8 . . ?
N5 C21 C20 122.5(3) . . ?
C20 C21 H21 118.8 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
N3 C22 H22 118.5 . . ?
N3 C22 C23 122.9(3) . . ?
C23 C22 H22 118.5 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.3(3) . . ?
C40 C39 H39 120.4 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.1(3) . . ?
C2 C1 H1 118.4 . . ?
C42 C41 H41 120.3 . . ?
C42 C41 C40 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C11 C12 F1 118.2(3) . . ?
C11 C12 C13 123.5(3) . . ?
C13 C12 F1 118.2(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.3 . . ?
C12 C11 H11 121.1 . . ?
C12 C11 C10 117.9(3) . . ?
C10 C11 H11 121.1 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C35 C30 C29 120.8(3) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 C35 118.0(3) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.9(3) . . ?
C13 C14 H14 119.1 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C35 C34 H34 120.9 . . ?
C33 C34 C35 118.2(4) . . ?
C33 C34 H34 120.9 . . ?
C34 C33 F2 119.0(4) . . ?
C34 C33 C32 122.7(3) . . ?
C32 C33 F2 118.3(4) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.2(4) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
H2AA O2A H2AB 109.5 . . ?
H1AA O1A H1AB 109.5 . . ?
O0AB Cl O01L 108.9(11) . . ?
O0AB Cl O2 111.2(9) . . ?
O0AB Cl O00Z 112.1(9) . . ?
O2 Cl O01L 106.9(11) . . ?
O00Z Cl O01L 108.4(11) . . ?
O00Z Cl O2 109.1(9) . . ?
O0AC ClA O3 107.3(11) . . ?
O0AC ClA O01M 109.4(13) . . ?
O0 ClA O0AC 106.5(11) . . ?
O0 ClA O3 115.5(11) . . ?
O0 ClA O01M 110.0(13) . . ?
O3 ClA O01M 108.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N5 C17 C16 1.3(3) . . . . ?
Co1 N5 C17 C18 -177.9(2) . . . . ?
Co1 N5 C21 C20 177.3(2) . . . . ?
Co1 N2 C6 C5 -2.0(3) . . . . ?
Co1 N2 C6 C7 179.5(2) . . . . ?
Co1 N2 C16 C17 2.6(3) . . . . ?
Co1 N2 C16 C15 -178.7(2) . . . . ?
Co1 N4 C27 C26 -1.5(3) . . . . ?
Co1 N4 C27 C28 177.5(2) . . . . ?
Co1 N4 C37 C38 2.3(3) . . . . ?
Co1 N4 C37 C36 -178.0(2) . . . . ?
Co1 N6 C38 C37 -1.1(3) . . . . ?
Co1 N6 C38 C39 178.5(2) . . . . ?
Co1 N6 C42 C41 -179.1(2) . . . . ?
Co1 N1 C5 C6 -0.5(3) . . . . ?
Co1 N1 C5 C4 177.5(2) . . . . ?
Co1 N1 C1 C2 -175.6(2) . . . . ?
Co1 N3 C26 C27 -6.1(3) . . . . ?
Co1 N3 C26 C25 173.2(2) . . . . ?
Co1 N3 C22 C23 -174.1(2) . . . . ?
F1 C12 C11 C10 179.0(3) . . . . ?
F1 C12 C13 C14 -179.6(3) . . . . ?
N5 Co1 N2 C6 178.1(2) . . . . ?
N5 Co1 N2 C16 -1.5(2) . . . . ?
N5 Co1 N4 C27 89.7(2) . . . . ?
N5 Co1 N4 C37 -92.0(2) . . . . ?
N5 C17 C16 N2 -2.5(4) . . . . ?
N5 C17 C16 C15 178.8(3) . . . . ?
N5 C17 C18 C19 0.1(5) . . . . ?
N5 C21 C20 C19 0.2(5) . . . . ?
N2 C6 C5 N1 1.5(4) . . . . ?
N2 C6 C5 C4 -176.4(3) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
N2 C16 C15 C8 -0.6(5) . . . . ?
N4 C27 C28 C29 0.7(4) . . . . ?
N6 Co1 N2 C6 88.3(2) . . . . ?
N6 Co1 N2 C16 -91.3(2) . . . . ?
N6 Co1 N4 C27 179.3(2) . . . . ?
N6 Co1 N4 C37 -2.3(2) . . . . ?
N6 C38 C37 N4 -0.6(3) . . . . ?
N6 C38 C37 C36 179.7(3) . . . . ?
N6 C38 C39 C40 0.7(5) . . . . ?
N6 C42 C41 C40 1.0(5) . . . . ?
N1 Co1 N2 C6 1.3(2) . . . . ?
N1 Co1 N2 C16 -178.3(2) . . . . ?
N1 Co1 N4 C27 -93.6(2) . . . . ?
N1 Co1 N4 C37 84.7(2) . . . . ?
N1 C5 C4 C3 -1.2(5) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
N3 Co1 N2 C6 -90.8(2) . . . . ?
N3 Co1 N2 C16 89.6(2) . . . . ?
N3 Co1 N4 C27 -1.4(2) . . . . ?
N3 Co1 N4 C37 177.0(2) . . . . ?
N3 C26 C27 N4 5.1(3) . . . . ?
N3 C26 C27 C28 -173.8(3) . . . . ?
N3 C26 C25 C24 2.6(5) . . . . ?
N3 C22 C23 C24 0.4(5) . . . . ?
F2 C33 C32 C31 -178.0(3) . . . . ?
C17 N5 C21 C20 0.0(5) . . . . ?
C17 C16 C15 C8 178.0(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C6 N2 C16 C17 -177.0(2) . . . . ?
C6 N2 C16 C15 1.7(4) . . . . ?
C6 C5 C4 C3 176.6(3) . . . . ?
C16 N2 C6 C5 177.6(3) . . . . ?
C16 N2 C6 C7 -0.9(4) . . . . ?
C16 C17 C18 C19 -179.0(3) . . . . ?
C26 N3 C22 C23 2.1(4) . . . . ?
C26 C27 C28 C29 179.6(3) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C8 C9 C10 C11 178.4(3) . . . . ?
C8 C9 C14 C13 -179.1(3) . . . . ?
C5 N1 C1 C2 -0.1(5) . . . . ?
C5 C6 C7 C8 -179.4(3) . . . . ?
C5 C4 C3 C2 0.0(5) . . . . ?
C27 N4 C37 C38 -179.3(2) . . . . ?
C27 N4 C37 C36 0.4(4) . . . . ?
C27 C26 C25 C24 -178.2(3) . . . . ?
C38 N6 C42 C41 -0.9(4) . . . . ?
C38 C39 C40 C41 -0.6(5) . . . . ?
C9 C8 C7 C6 -177.7(3) . . . . ?
C9 C8 C15 C16 178.5(3) . . . . ?
C9 C14 C13 C12 0.3(6) . . . . ?
C36 C29 C28 C27 -0.1(4) . . . . ?
C36 C29 C30 C35 -25.8(5) . . . . ?
C36 C29 C30 C31 153.1(3) . . . . ?
C37 N4 C27 C26 -179.9(2) . . . . ?
C37 N4 C27 C28 -0.9(4) . . . . ?
C37 C38 C39 C40 -179.8(3) . . . . ?
C37 C36 C29 C28 -0.3(4) . . . . ?
C37 C36 C29 C30 -179.9(3) . . . . ?
C42 N6 C38 C37 -179.5(2) . . . . ?
C42 N6 C38 C39 0.1(4) . . . . ?
C42 C41 C40 C39 -0.2(5) . . . . ?
C7 C6 C5 N1 -180.0(3) . . . . ?
C7 C6 C5 C4 2.1(5) . . . . ?
C7 C8 C9 C10 -2.9(4) . . . . ?
C7 C8 C9 C14 174.9(3) . . . . ?
C7 C8 C15 C16 -1.3(4) . . . . ?
C15 C8 C9 C10 177.4(3) . . . . ?
C15 C8 C9 C14 -4.9(5) . . . . ?
C15 C8 C7 C6 2.1(4) . . . . ?
C29 C36 C37 N4 0.2(4) . . . . ?
C29 C36 C37 C38 179.9(3) . . . . ?
C29 C30 C35 C34 179.7(3) . . . . ?
C29 C30 C31 C32 -179.8(3) . . . . ?
C28 C29 C30 C35 154.6(3) . . . . ?
C28 C29 C30 C31 -26.4(5) . . . . ?
C21 N5 C17 C16 179.1(3) . . . . ?
C21 N5 C17 C18 -0.2(4) . . . . ?
C18 C17 C16 N2 176.8(3) . . . . ?
C18 C17 C16 C15 -1.9(5) . . . . ?
C18 C19 C20 C21 -0.3(5) . . . . ?
C22 N3 C26 C27 177.1(2) . . . . ?
C22 N3 C26 C25 -3.6(4) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C39 C38 C37 N4 179.8(3) . . . . ?
C39 C38 C37 C36 0.0(5) . . . . ?
C1 N1 C5 C6 -176.7(3) . . . . ?
C1 N1 C5 C4 1.2(4) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C12 C11 C10 C9 1.0(5) . . . . ?
C25 C26 C27 N4 -174.2(3) . . . . ?
C25 C26 C27 C28 6.9(5) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C10 C9 C14 C13 -1.3(5) . . . . ?
C30 C29 C28 C27 179.5(3) . . . . ?
C30 C35 C34 C33 1.1(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
C13 C12 C11 C10 -2.1(6) . . . . ?
C35 C30 C31 C32 -0.8(6) . . . . ?
C35 C34 C33 F2 177.9(3) . . . . ?
C35 C34 C33 C32 -2.9(6) . . . . ?
C34 C33 C32 C31 2.9(7) . . . . ?
C31 C30 C35 C34 0.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.927
