# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_ard_ss_sb_01_fs_autored
_database_code_depnum_ccdc_archive 'CCDC 2293658'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C25 H21 Co N4 O2), 0.5(C24.906 H19 Co N4.06 O2), Cl O4, C2 H3 N'
_chemical_formula_sum            'C26.95 H23 Cl Co N5.03 O6'
_chemical_formula_weight         607.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4253(3)
_cell_length_b                   14.5947(3)
_cell_length_c                   25.4953(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.006(2)
_cell_angle_gamma                90
_cell_volume                     5285.96(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    14825
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.2090
_cell_measurement_theta_min      1.6290
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56993
_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            'metallic bluish violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2495
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -50.56 125.84   0.30    6.00  75.04 -15.82  31.50    --   588
  2  ω   -115.73  16.27   0.30    6.00    --  -15.82 -59.25  20.08  440
  3  ω    -68.38   0.32   0.30    6.00    --  -15.82  94.56  73.16  229
  4  ω   -115.72  16.28   0.30    6.00    --  -15.82 -59.24 173.08  440
  5  φ     46.27 229.87   0.30    6.00  13.01 -15.82 -31.50    --   612
  6  ω    -68.38   0.32   0.30    6.00    --  -15.82  94.56   1.16  229
  7  ω   -115.72  16.28   0.30    6.00    --  -15.82 -59.25-135.92  440
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ 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                7464
_reflns_number_total             9312
_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 1.171.41.93a (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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.763
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         9312
_refine_ls_number_restraints     871
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1027
_refine_ls_restrained_S_all      1.031
_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)+(0.0949P)²+56.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of C6, All C(H,H) groups
 At 1.5 times of:
  {H21A,H21B,H21C} of C21
2. Restrained distances
 C24-N6 \\sim N6-C010
 with sigma of 0.02
 C016-C24 \\sim C016-N24A
 with sigma of 0.02
 C24-N6 \\sim N24A-N6
 with sigma of 0.02
3. Rigid bond restraints
 C24, C016
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C010
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N6, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N6 \\sim C010 \\sim C24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C01N) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C00Z) \\sim Ueq, Uanis(C01V) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C00R) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
Uanis(O10) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O9) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(N6) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C01V) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C01W) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.001
Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(Co1) \\sim Ueq, Uanis(Co02) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C24) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C24) \\sim Ueq, Uanis(N24A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N6) = Uanis(C24)
Uanis(C24) = Uanis(N6)
Uanis(N24A) = Uanis(C24) = Uanis(N6)
Uanis(C01X) = Uanis(C010)
Uanis(C023) = Uanis(C01W) = Uanis(C01X)
Uanis(C00Z) = Uanis(C010)
Uanis(C00Z) = Uanis(O007)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N24A)=1-FVAR(1)
 Sof(C24)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C14(H14A,H14B), C01A(H01A,H01B), C13(H13A,H13B)
7.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C19(H19), C00T(H00T), C00U(H00U), C16(H16), C00X(H00X), C9(H9),
 C012(H012), C8(H8), C17(H17), C18(H18), C017(H017), C018(H018), C019(H019),
 C10(H10), C01E(H01E), C01F(H01F), C01G(H01G), C11(H11), C01I(H01I), C5(H5),
 C01L(H01L), C01M(H01M), C01N(H01N), C3(H3), C4(H4), C1(H1), C01U(H01U),
 C01W(H01W), C01X(H01X), C020(H020), C023(H023)
7.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.18762(6) 0.73094(6) 0.79763(4) 0.0256(3) Uani 1 1 d . U . . .
Co02 Co 0.71989(7) 0.66607(7) 0.87556(4) 0.0339(3) Uani 1 1 d . U . . .
Cl1 Cl 0.36357(14) 0.45277(12) 0.90124(7) 0.0364(4) Uani 1 1 d . . . . .
O6 O 0.2326(4) 0.6309(3) 0.7633(2) 0.0341(11) Uani 1 1 d . . . . .
O8 O 0.1473(4) 0.8294(4) 0.8358(2) 0.0399(12) Uani 1 1 d . . . . .
O007 O 0.7627(4) 0.5519(4) 0.8547(2) 0.0512(8) Uani 1 1 d . . . . .
O008 O 0.6824(4) 0.7837(4) 0.8936(2) 0.0438(13) Uani 1 1 d . . . . .
N2 N 0.1109(4) 0.6489(4) 0.8323(2) 0.0274(12) Uani 1 1 d . . . . .
N00A N 0.6107(4) 0.6610(4) 0.8204(2) 0.0323(13) Uani 1 1 d . . . . .
N4 N 0.2830(4) 0.8087(4) 0.7771(2) 0.0274(12) Uani 1 1 d . . . . .
N00C N 0.7797(4) 0.7200(4) 0.8210(2) 0.0346(14) Uani 1 1 d . . . . .
O4 O 0.4336(4) 0.5043(5) 0.9352(2) 0.0598(18) Uani 1 1 d . . . . .
N00E N 0.8397(4) 0.6866(5) 0.9215(2) 0.0371(14) Uani 1 1 d . . . . .
O1 O 0.3287(5) 0.5034(4) 0.8531(2) 0.0585(18) Uani 1 1 d . . . . .
O2 O 0.2864(4) 0.4388(4) 0.9287(3) 0.0555(16) Uani 1 1 d . . . . .
N3 N 0.2840(4) 0.7011(4) 0.8580(2) 0.0330(13) Uani 1 1 d . . . . .
N1 N 0.0893(5) 0.7621(5) 0.7425(3) 0.0493(16) Uani 1 1 d . . . . .
C7 C 0.2012(5) 0.6123(5) 0.7129(3) 0.0275(14) Uani 1 1 d . . . . .
C12 C 0.1479(5) 0.6283(5) 0.8821(3) 0.0337(15) Uani 1 1 d . . . . .
O3 O 0.3995(6) 0.3663(5) 0.8883(3) 0.071(2) Uani 1 1 d . . . . .
C23 C 0.2445(5) 0.5419(5) 0.6879(3) 0.0319(15) Uani 1 1 d . . . . .
H23 H 0.295659 0.509225 0.707973 0.038 Uiso 1 1 calc R U . . .
C00N C 0.0701(5) 0.8700(5) 0.8099(3) 0.0316(14) Uani 1 1 d . . . . .
C00O C 0.8568(5) 0.7815(6) 0.8469(3) 0.0379(17) Uani 1 1 d . . . . .
H00A H 0.831866 0.843887 0.850582 0.045 Uiso 1 1 calc R U . . .
H00B H 0.906541 0.785305 0.824647 0.045 Uiso 1 1 calc R U . . .
C19 C 0.2807(5) 0.8511(5) 0.7298(3) 0.0311(15) Uani 1 1 d . . . . .
H19 H 0.226491 0.844150 0.703009 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3598(5) 0.8200(5) 0.8152(3) 0.0297(14) Uani 1 1 d . . . . .
C00R C 0.6231(5) 0.7882(5) 0.9267(3) 0.0364(16) Uani 1 1 d . U . . .
C00S C 0.8969(5) 0.7438(5) 0.9004(3) 0.0340(15) Uani 1 1 d . . . . .
C00T C 0.5305(5) 0.6124(5) 0.8208(3) 0.0367(17) Uani 1 1 d . . . . .
H00T H 0.525222 0.575869 0.851010 0.044 Uiso 1 1 calc R U . . .
C00U C 0.0283(5) 0.9422(5) 0.8345(3) 0.0350(16) Uani 1 1 d . . . . .
H00U H 0.057126 0.964212 0.868519 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3537(5) 0.7745(5) 0.8674(3) 0.0345(16) Uani 1 1 d . . . . .
H14A H 0.415837 0.749030 0.883302 0.041 Uiso 1 1 calc R U . . .
H14B H 0.335069 0.819878 0.892481 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4363(5) 0.8717(5) 0.8071(3) 0.0358(16) Uani 1 1 d . . . . .
H16 H 0.489801 0.877806 0.834440 0.043 Uiso 1 1 calc R U . . .
C00X C 0.9852(5) 0.7673(6) 0.9288(3) 0.0401(17) Uani 1 1 d . . . . .
H00X H 1.025091 0.806930 0.913183 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.6173(5) 0.7110(5) 0.7768(3) 0.0342(15) Uani 1 1 d . . . . .
C00Z C 0.7471(7) 0.4788(7) 0.8822(4) 0.0512(8) Uani 1 1 d . U . . .
C010 C 0.6936(7) 0.4858(6) 0.9238(4) 0.0512(8) Uani 1 1 d D U . . .
C9 C -0.0215(6) 0.5545(5) 0.8386(3) 0.0403(17) Uani 1 1 d . . . . .
H9 H -0.080771 0.530063 0.822627 0.048 Uiso 1 1 calc R U . . .
C012 C 0.8694(6) 0.6512(6) 0.9705(3) 0.0434(19) Uani 1 1 d . . . . .
H012 H 0.829685 0.609787 0.984918 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0269(5) 0.6133(5) 0.8102(3) 0.0349(16) Uani 1 1 d . . . . .
H8 H 0.000453 0.628773 0.774552 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4331(5) 0.9146(5) 0.7582(3) 0.0375(17) Uani 1 1 d . . . . .
H17 H 0.484630 0.950791 0.751580 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3542(5) 0.9041(5) 0.7192(3) 0.0363(17) Uani 1 1 d . . . . .
H18 H 0.350798 0.932984 0.685518 0.044 Uiso 1 1 calc R U . . .
C016 C 0.5955(6) 0.7101(6) 0.9526(3) 0.0418(16) Uani 1 1 d D U . . .
C017 C 1.0147(6) 0.7336(6) 0.9787(3) 0.0429(18) Uani 1 1 d . . . . .
H017 H 1.074219 0.750761 0.998480 0.051 Uiso 1 1 calc R U . . .
C018 C -0.0550(6) 0.9805(5) 0.8087(4) 0.0431(18) Uani 1 1 d . . . . .
H018 H -0.083982 1.028235 0.825337 0.052 Uiso 1 1 calc R U . . .
C019 C 0.4571(5) 0.6146(6) 0.7788(3) 0.0398(17) Uani 1 1 d . . . . .
H019 H 0.401129 0.581278 0.780470 0.048 Uiso 1 1 calc R U . . .
C01A C 0.7079(6) 0.7652(6) 0.7809(3) 0.0392(17) Uani 1 1 d . . . . .
H01A H 0.729017 0.766614 0.745955 0.047 Uiso 1 1 calc R U . . .
H01B H 0.697921 0.829051 0.791809 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2387(6) 0.6768(6) 0.9038(3) 0.0378(17) Uani 1 1 d . . . . .
H13A H 0.225907 0.732769 0.923271 0.045 Uiso 1 1 calc R U . . .
H13B H 0.280354 0.636246 0.928594 0.045 Uiso 1 1 calc R U . . .
C2 C 0.1231(5) 0.6571(5) 0.6819(3) 0.0382(16) Uani 1 1 d . . . . .
C10 C 0.0175(6) 0.5321(6) 0.8902(4) 0.0445(19) Uani 1 1 d . . . . .
H10 H -0.015244 0.492826 0.910440 0.053 Uiso 1 1 calc R U . . .
C01E C 0.4646(6) 0.6651(6) 0.7344(3) 0.0435(18) Uani 1 1 d . . . . .
H01E H 0.414278 0.666922 0.704950 0.052 Uiso 1 1 calc R U . . .
C01F C 0.5823(7) 0.8719(7) 0.9375(4) 0.052(2) Uani 1 1 d . U . . .
H01F H 0.598641 0.927248 0.921741 0.062 Uiso 1 1 calc R U . . .
C01G C 0.9563(6) 0.6737(6) 1.0004(3) 0.046(2) Uani 1 1 d . . . . .
H01G H 0.975603 0.648657 1.034999 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1039(6) 0.5669(6) 0.9121(3) 0.0418(18) Uani 1 1 d . . . . .
H11 H 0.133286 0.549707 0.947010 0.050 Uiso 1 1 calc R U . . .
C01I C 0.5467(6) 0.7134(6) 0.7334(3) 0.0410(17) Uani 1 1 d . . . . .
H01I H 0.553985 0.747935 0.702830 0.049 Uiso 1 1 calc R U . . .
C01J C 0.0284(6) 0.8417(5) 0.7588(3) 0.0405(16) Uani 1 1 d . . . . .
C5 C 0.2151(7) 0.5196(6) 0.6359(3) 0.0446(19) Uani 1 1 d . . . . .
H5 H 0.248080 0.474220 0.619712 0.053 Uiso 1 1 calc R U . . .
C01L C -0.0968(6) 0.9492(6) 0.7580(4) 0.053(2) Uani 1 1 d . . . . .
H01L H -0.153975 0.975723 0.740428 0.063 Uiso 1 1 calc R U . . .
C01M C -0.0548(7) 0.8796(7) 0.7335(4) 0.052(2) Uani 1 1 d . . . . .
H01M H -0.083457 0.858099 0.699378 0.063 Uiso 1 1 calc R U . . .
C01N C 0.7809(6) 0.3936(6) 0.8700(4) 0.0495(19) Uani 1 1 d . U . . .
H01N H 0.815859 0.387941 0.841803 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0929(6) 0.6304(7) 0.6287(4) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.040473 0.660345 0.608017 0.064 Uiso 1 1 calc R U . . .
C4 C 0.1377(8) 0.5622(7) 0.6063(4) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.115672 0.544109 0.570534 0.072 Uiso 1 1 calc R U . . .
C1 C 0.0685(7) 0.7302(6) 0.6983(4) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.016000 0.753719 0.674382 0.062 Uiso 1 1 calc R U . . .
C01U C 0.5154(8) 0.8717(8) 0.9729(4) 0.067(2) Uani 1 1 d . U . . .
H01U H 0.486032 0.927220 0.980449 0.080 Uiso 1 1 calc R U . . .
C01V C 0.5289(8) 0.7144(8) 0.9874(4) 0.064(2) Uani 1 1 d . U . . .
C01W C 0.7638(7) 0.3168(7) 0.8988(4) 0.0512(8) Uani 1 1 d . U . . .
H01W H 0.787484 0.258900 0.890417 0.061 Uiso 1 1 calc R U . . .
C01X C 0.6783(7) 0.4057(7) 0.9526(4) 0.0512(8) Uani 1 1 d . U . . .
H01X H 0.643970 0.409138 0.981145 0.061 Uiso 1 1 calc R U . . .
C020 C 0.4938(9) 0.7915(9) 0.9960(5) 0.076(3) Uani 1 1 d . U . . .
H020 H 0.449904 0.793801 1.019771 0.091 Uiso 1 1 calc R U . . .
C023 C 0.7132(6) 0.3235(7) 0.9391(4) 0.0512(8) Uani 1 1 d . U . . .
H023 H 0.701950 0.269974 0.958222 0.061 Uiso 1 1 calc R U . . .
Cl02 Cl 0.82037(15) 0.58206(17) 0.68716(9) 0.0489(5) Uani 1 1 d . . . . .
O10 O 0.8555(11) 0.6541(11) 0.7222(6) 0.164(5) Uani 1 1 d . U . . .
O5 O 0.7287(8) 0.6061(8) 0.6626(5) 0.125(3) Uani 1 1 d . U . . .
O9 O 0.8351(11) 0.4979(12) 0.7136(6) 0.172(5) Uani 1 1 d . U . . .
O7 O 0.8817(13) 0.5919(13) 0.6529(7) 0.195(5) Uani 1 1 d . U . . .
N5 N 1.2167(10) 0.8886(8) 0.9813(5) 0.099(4) Uani 1 1 d . . . . .
C20 C 1.1960(11) 0.9401(10) 1.0083(5) 0.088(4) Uani 1 1 d . . . . .
C21 C 1.1629(11) 1.0089(12) 1.0443(6) 0.111(4) Uani 1 1 d . U . . .
H21A H 1.156213 1.068753 1.026673 0.167 Uiso 1 1 calc R U . . .
H21B H 1.208878 1.013385 1.077396 0.167 Uiso 1 1 calc R U . . .
H21C H 1.101962 0.989604 1.052539 0.167 Uiso 1 1 calc R U . . .
C6 C 0.2053(11) 0.2314(9) 0.9149(6) 0.108(6) Uani 1 1 d . . . . .
H6A H 0.234404 0.210988 0.884915 0.129 Uiso 1 1 calc R U . . .
H6B H 0.250913 0.225945 0.948037 0.129 Uiso 1 1 calc R U . . .
H6C H 0.185716 0.295536 0.909482 0.129 Uiso 1 1 calc R U . . .
C22 C 0.1263(12) 0.1767(10) 0.9181(6) 0.100(5) Uani 1 1 d . . . . .
N23 N 0.0609(12) 0.1315(11) 0.9207(7) 0.150(7) Uani 1 1 d . . . . .
C24 C 0.6121(12) 0.6149(10) 0.9585(6) 0.0366(16) Uani 0.463(12) 1 d D U P A 1
N6 N 0.6731(9) 0.5865(9) 0.9247(5) 0.0366(16) Uani 0.522(18) 1 d D U . A 1
N24A N 0.6485(9) 0.6327(9) 0.9304(5) 0.0366(16) Uani 0.537(12) 1 d D U P A 2
C25 C 0.6456(11) 0.5488(12) 0.9451(6) 0.031(3) Uani 0.44(2) 1 d . . . A .


_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 O6 1.874(5) . ?
Co1 O8 1.883(5) . ?
Co1 N2 1.943(6) . ?
Co1 N4 1.924(6) . ?
Co1 N3 1.936(6) . ?
Co1 N1 1.872(8) . ?
Co02 O007 1.886(6) . ?
Co02 O008 1.881(6) . ?
Co02 N00A 1.923(6) . ?
Co02 N00C 1.927(6) . ?
Co02 N00E 1.936(6) . ?
Co02 N6 1.916(14) . ?
Co02 N24A 1.936(12) . ?
Cl1 O4 1.425(6) . ?
Cl1 O1 1.446(6) . ?
Cl1 O2 1.429(7) . ?
Cl1 O3 1.424(7) . ?
O6 C7 1.316(8) . ?
O8 C00N 1.330(9) . ?
O007 C00Z 1.317(11) . ?
O008 C00R 1.305(9) . ?
N2 C12 1.323(9) . ?
N2 C8 1.348(10) . ?
N00A C00T 1.359(10) . ?
N00A C00Y 1.348(10) . ?
N4 C19 1.350(9) . ?
N4 C15 1.350(9) . ?
N00C C00O 1.491(9) . ?
N00C C01A 1.479(10) . ?
N00E C00S 1.350(10) . ?
N00E C012 1.350(10) . ?
N3 C14 1.461(10) . ?
N3 C13 1.476(9) . ?
N1 C01J 1.556(11) . ?
N1 C1 1.207(12) . ?
C7 C23 1.410(10) . ?
C7 C2 1.418(10) . ?
C12 C13 1.508(11) . ?
C12 C11 1.401(11) . ?
C23 H23 0.9500 . ?
C23 C5 1.360(11) . ?
C00N C00U 1.414(10) . ?
C00N C01J 1.401(11) . ?
C00O H00A 0.9900 . ?
C00O H00B 0.9900 . ?
C00O C00S 1.492(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.377(10) . ?
C15 C14 1.504(10) . ?
C15 C16 1.381(10) . ?
C00R C016 1.408(11) . ?
C00R C01F 1.404(12) . ?
C00S C00X 1.395(11) . ?
C00T H00T 0.9500 . ?
C00T C019 1.369(11) . ?
C00U H00U 0.9500 . ?
C00U C018 1.383(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.390(11) . ?
C00X H00X 0.9500 . ?
C00X C017 1.362(11) . ?
C00Y C01A 1.517(11) . ?
C00Y C01I 1.366(11) . ?
C00Z C010 1.419(13) . ?
C00Z C01N 1.392(13) . ?
C010 C01X 1.418(13) . ?
C010 N6 1.500(14) . ?
C010 C25 1.32(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(11) . ?
C9 C10 1.378(12) . ?
C012 H012 0.9500 . ?
C012 C01G 1.389(11) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(11) . ?
C18 H18 0.9500 . ?
C016 C01V 1.417(13) . ?
C016 C24 1.414(16) . ?
C016 N24A 1.528(15) . ?
C017 H017 0.9500 . ?
C017 C01G 1.394(12) . ?
C018 H018 0.9500 . ?
C018 C01L 1.405(13) . ?
C019 H019 0.9500 . ?
C019 C01E 1.370(12) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C2 C3 1.406(13) . ?
C2 C1 1.430(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(12) . ?
C01E H01E 0.9500 . ?
C01E C01I 1.382(12) . ?
C01F H01F 0.9500 . ?
C01F C01U 1.431(14) . ?
C01G H01G 0.9500 . ?
C11 H11 0.9500 . ?
C01I H01I 0.9500 . ?
C01J C01M 1.376(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.382(13) . ?
C01L H01L 0.9500 . ?
C01L C01M 1.384(14) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01W 1.386(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(14) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C01U H01U 0.9500 . ?
C01U C020 1.370(16) . ?
C01V C020 1.269(15) . ?
C01W H01W 0.9500 . ?
C01W C023 1.363(13) . ?
C01X H01X 0.9500 . ?
C01X C023 1.368(13) . ?
C020 H020 0.9500 . ?
C023 H023 0.9500 . ?
Cl02 O10 1.415(16) . ?
Cl02 O5 1.406(12) . ?
Cl02 O9 1.399(16) . ?
Cl02 O7 1.355(17) . ?
N5 C20 1.095(16) . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C22 1.406(18) . ?
C22 N23 1.162(17) . ?
C24 N6 1.397(16) . ?
C24 C25 1.16(2) . ?
N6 C25 0.896(19) . ?
N24A C25 1.28(2) . ?

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
O6 Co1 O8 176.6(2) . . ?
O6 Co1 N2 90.2(2) . . ?
O6 Co1 N4 90.6(2) . . ?
O6 Co1 N3 86.4(2) . . ?
O8 Co1 N2 89.1(2) . . ?
O8 Co1 N4 89.4(2) . . ?
O8 Co1 N3 90.3(3) . . ?
N4 Co1 N2 167.7(2) . . ?
N4 Co1 N3 84.3(2) . . ?
N3 Co1 N2 83.5(3) . . ?
N1 Co1 O6 96.7(3) . . ?
N1 Co1 O8 86.6(3) . . ?
N1 Co1 N2 94.2(3) . . ?
N1 Co1 N4 97.9(3) . . ?
N1 Co1 N3 176.2(3) . . ?
O007 Co02 N00A 91.5(3) . . ?
O007 Co02 N00C 87.0(3) . . ?
O007 Co02 N00E 90.4(3) . . ?
O007 Co02 N6 79.6(4) . . ?
O007 Co02 N24A 102.9(4) . . ?
O008 Co02 O007 176.2(3) . . ?
O008 Co02 N00A 88.9(3) . . ?
O008 Co02 N00C 89.3(3) . . ?
O008 Co02 N00E 88.5(3) . . ?
O008 Co02 N6 104.2(4) . . ?
O008 Co02 N24A 80.9(4) . . ?
N00A Co02 N00C 84.3(3) . . ?
N00A Co02 N00E 168.8(3) . . ?
N00A Co02 N24A 92.7(4) . . ?
N00C Co02 N00E 84.8(3) . . ?
N00C Co02 N24A 169.8(4) . . ?
N00E Co02 N24A 97.6(4) . . ?
N6 Co02 N00A 96.8(4) . . ?
N6 Co02 N00C 166.5(4) . . ?
N6 Co02 N00E 94.4(4) . . ?
O4 Cl1 O1 110.6(4) . . ?
O4 Cl1 O2 108.0(4) . . ?
O2 Cl1 O1 107.7(4) . . ?
O3 Cl1 O4 111.1(5) . . ?
O3 Cl1 O1 110.1(4) . . ?
O3 Cl1 O2 109.4(4) . . ?
C7 O6 Co1 121.9(5) . . ?
C00N O8 Co1 113.0(5) . . ?
C00Z O007 Co02 118.1(6) . . ?
C00R O008 Co02 116.9(5) . . ?
C12 N2 Co1 114.2(5) . . ?
C12 N2 C8 119.7(6) . . ?
C8 N2 Co1 126.1(5) . . ?
C00T N00A Co02 127.2(5) . . ?
C00Y N00A Co02 114.6(5) . . ?
C00Y N00A C00T 118.2(7) . . ?
C19 N4 Co1 127.2(5) . . ?
C19 N4 C15 118.4(6) . . ?
C15 N4 Co1 114.4(5) . . ?
C00O N00C Co02 108.7(5) . . ?
C01A N00C Co02 109.5(5) . . ?
C01A N00C C00O 114.6(6) . . ?
C00S N00E Co02 113.4(5) . . ?
C00S N00E C012 119.2(7) . . ?
C012 N00E Co02 127.4(5) . . ?
C14 N3 Co1 110.1(4) . . ?
C14 N3 C13 115.7(6) . . ?
C13 N3 Co1 109.1(5) . . ?
C01J N1 Co1 111.7(5) . . ?
C1 N1 Co1 129.8(8) . . ?
C1 N1 C01J 118.5(8) . . ?
O6 C7 C23 119.2(7) . . ?
O6 C7 C2 123.6(7) . . ?
C23 C7 C2 117.2(7) . . ?
N2 C12 C13 115.1(6) . . ?
N2 C12 C11 121.7(7) . . ?
C11 C12 C13 123.2(7) . . ?
C7 C23 H23 119.1 . . ?
C5 C23 C7 121.8(7) . . ?
C5 C23 H23 119.1 . . ?
O8 C00N C00U 119.8(7) . . ?
O8 C00N C01J 121.1(7) . . ?
C01J C00N C00U 119.0(7) . . ?
N00C C00O H00A 109.9 . . ?
N00C C00O H00B 109.9 . . ?
N00C C00O C00S 108.9(6) . . ?
H00A C00O H00B 108.3 . . ?
C00S C00O H00A 109.9 . . ?
C00S C00O H00B 109.9 . . ?
N4 C19 H19 118.9 . . ?
N4 C19 C18 122.2(7) . . ?
C18 C19 H19 118.9 . . ?
N4 C15 C14 114.5(6) . . ?
N4 C15 C16 122.5(7) . . ?
C16 C15 C14 122.9(7) . . ?
O008 C00R C016 122.3(7) . . ?
O008 C00R C01F 120.9(8) . . ?
C01F C00R C016 116.8(7) . . ?
N00E C00S C00O 115.3(6) . . ?
N00E C00S C00X 120.8(7) . . ?
C00X C00S C00O 123.9(7) . . ?
N00A C00T H00T 119.2 . . ?
N00A C00T C019 121.7(8) . . ?
C019 C00T H00T 119.2 . . ?
C00N C00U H00U 120.3 . . ?
C018 C00U C00N 119.5(8) . . ?
C018 C00U H00U 120.3 . . ?
N3 C14 C15 108.9(6) . . ?
N3 C14 H14A 109.9 . . ?
N3 C14 H14B 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.5(7) . . ?
C17 C16 H16 120.7 . . ?
C00S C00X H00X 119.8 . . ?
C017 C00X C00S 120.3(7) . . ?
C017 C00X H00X 119.8 . . ?
N00A C00Y C01A 114.1(6) . . ?
N00A C00Y C01I 122.1(7) . . ?
C01I C00Y C01A 123.7(7) . . ?
O007 C00Z C010 120.4(9) . . ?
O007 C00Z C01N 120.4(8) . . ?
C01N C00Z C010 119.2(9) . . ?
C00Z C010 N6 102.5(9) . . ?
C01X C010 C00Z 118.9(9) . . ?
C01X C010 N6 138.6(9) . . ?
C25 C010 C00Z 138.4(12) . . ?
C25 C010 C01X 102.7(11) . . ?
C25 C010 N6 36.3(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C10 C9 C8 119.1(8) . . ?
N00E C012 H012 119.0 . . ?
N00E C012 C01G 121.9(8) . . ?
C01G C012 H012 119.0 . . ?
N2 C8 C9 121.3(7) . . ?
N2 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(7) . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.1(7) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C00R C016 C01V 122.4(8) . . ?
C00R C016 C24 142.0(10) . . ?
C00R C016 N24A 102.9(8) . . ?
C01V C016 N24A 134.6(9) . . ?
C24 C016 C01V 95.6(9) . . ?
C00X C017 H017 120.5 . . ?
C00X C017 C01G 119.0(8) . . ?
C01G C017 H017 120.5 . . ?
C00U C018 H018 119.8 . . ?
C00U C018 C01L 120.3(8) . . ?
C01L C018 H018 119.8 . . ?
C00T C019 H019 120.1 . . ?
C00T C019 C01E 119.9(8) . . ?
C01E C019 H019 120.1 . . ?
N00C C01A C00Y 107.9(6) . . ?
N00C C01A H01A 110.1 . . ?
N00C C01A H01B 110.1 . . ?
C00Y C01A H01A 110.1 . . ?
C00Y C01A H01B 110.1 . . ?
H01A C01A H01B 108.4 . . ?
N3 C13 C12 107.3(6) . . ?
N3 C13 H13A 110.2 . . ?
N3 C13 H13B 110.2 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C7 C2 C1 127.3(8) . . ?
C3 C2 C7 119.5(7) . . ?
C3 C2 C1 113.2(8) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C019 C01E H01E 120.7 . . ?
C019 C01E C01I 118.7(8) . . ?
C01I C01E H01E 120.7 . . ?
C00R C01F H01F 120.9 . . ?
C00R C01F C01U 118.2(9) . . ?
C01U C01F H01F 120.9 . . ?
C012 C01G C017 118.7(8) . . ?
C012 C01G H01G 120.7 . . ?
C017 C01G H01G 120.7 . . ?
C12 C11 H11 120.7 . . ?
C10 C11 C12 118.6(8) . . ?
C10 C11 H11 120.7 . . ?
C00Y C01I C01E 119.5(8) . . ?
C00Y C01I H01I 120.2 . . ?
C01E C01I H01I 120.2 . . ?
C00N C01J N1 107.3(7) . . ?
C01M C01J N1 131.5(8) . . ?
C01M C01J C00N 121.0(8) . . ?
C23 C5 H5 119.7 . . ?
C23 C5 C4 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C018 C01L H01L 120.0 . . ?
C01M C01L C018 120.1(8) . . ?
C01M C01L H01L 120.0 . . ?
C01J C01M C01L 119.9(9) . . ?
C01J C01M H01M 120.0 . . ?
C01L C01M H01M 120.0 . . ?
C00Z C01N H01N 119.9 . . ?
C01W C01N C00Z 120.2(9) . . ?
C01W C01N H01N 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(8) . . ?
C4 C3 H3 119.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 H4 120.1 . . ?
N1 C1 C2 120.0(10) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C01F C01U H01U 119.9 . . ?
C020 C01U C01F 120.2(11) . . ?
C020 C01U H01U 119.9 . . ?
C020 C01V C016 118.7(11) . . ?
C01N C01W H01W 119.7 . . ?
C023 C01W C01N 120.7(9) . . ?
C023 C01W H01W 119.7 . . ?
C010 C01X H01X 120.2 . . ?
C023 C01X C010 119.6(9) . . ?
C023 C01X H01X 120.2 . . ?
C01U C020 H020 118.1 . . ?
C01V C020 C01U 123.8(12) . . ?
C01V C020 H020 118.1 . . ?
C01W C023 C01X 121.4(9) . . ?
C01W C023 H023 119.3 . . ?
C01X C023 H023 119.3 . . ?
O5 Cl02 O10 107.6(8) . . ?
O9 Cl02 O10 109.9(9) . . ?
O9 Cl02 O5 119.0(8) . . ?
O7 Cl02 O10 97.3(10) . . ?
O7 Cl02 O5 110.8(9) . . ?
O7 Cl02 O9 110.0(10) . . ?
N5 C20 C21 177.2(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C6 H6A 109.5 . . ?
C22 C6 H6B 109.5 . . ?
C22 C6 H6C 109.5 . . ?
N23 C22 C6 180.0(19) . . ?
N6 C24 C016 109.9(12) . . ?
C25 C24 C016 149.4(17) . . ?
C25 C24 N6 39.7(10) . . ?
C010 N6 Co02 119.4(8) . . ?
C24 N6 Co02 123.7(10) . . ?
C24 N6 C010 116.6(12) . . ?
C25 N6 Co02 173.9(16) . . ?
C25 N6 C010 61.1(14) . . ?
C25 N6 C24 55.5(14) . . ?
C016 N24A Co02 116.5(8) . . ?
C25 N24A Co02 120.0(11) . . ?
C25 N24A C016 123.5(12) . . ?
C24 C25 C010 167(2) . . ?
N6 C25 C010 82.6(15) . . ?
N6 C25 C24 84.8(17) . . ?
N24A C25 C010 119.7(16) . . ?

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 O6 C7 C23 173.6(5) . . . . ?
Co1 O6 C7 C2 -8.8(9) . . . . ?
Co1 O8 C00N C00U 176.8(5) . . . . ?
Co1 O8 C00N C01J -2.5(8) . . . . ?
Co1 N2 C12 C13 3.9(8) . . . . ?
Co1 N2 C12 C11 -177.2(6) . . . . ?
Co1 N2 C8 C9 179.4(5) . . . . ?
Co1 N4 C19 C18 -178.8(6) . . . . ?
Co1 N4 C15 C14 -3.5(8) . . . . ?
Co1 N4 C15 C16 178.4(6) . . . . ?
Co1 N3 C14 C15 -29.9(7) . . . . ?
Co1 N3 C13 C12 34.7(7) . . . . ?
Co1 N1 C01J C00N 3.3(7) . . . . ?
Co1 N1 C01J C01M -172.3(7) . . . . ?
Co1 N1 C1 C2 0.2(13) . . . . ?
Co02 O007 C00Z C010 4.5(11) . . . . ?
Co02 O007 C00Z C01N -177.1(7) . . . . ?
Co02 O008 C00R C016 6.8(10) . . . . ?
Co02 O008 C00R C01F -172.2(6) . . . . ?
Co02 N00A C00T C019 179.8(6) . . . . ?
Co02 N00A C00Y C01A -2.8(8) . . . . ?
Co02 N00A C00Y C01I 178.6(6) . . . . ?
Co02 N00C C00O C00S 31.6(7) . . . . ?
Co02 N00C C01A C00Y -32.8(7) . . . . ?
Co02 N00E C00S C00O 1.2(9) . . . . ?
Co02 N00E C00S C00X 178.8(6) . . . . ?
Co02 N00E C012 C01G -177.9(7) . . . . ?
Co02 N24A C25 C010 1.8(19) . . . . ?
O6 Co1 N1 C01J 175.7(5) . . . . ?
O6 Co1 N1 C1 -4.7(8) . . . . ?
O6 C7 C23 C5 179.9(7) . . . . ?
O6 C7 C2 C3 -177.9(7) . . . . ?
O6 C7 C2 C1 2.7(12) . . . . ?
O8 Co1 N1 C01J -3.8(5) . . . . ?
O8 Co1 N1 C1 175.8(8) . . . . ?
O8 C00N C00U C018 -176.3(7) . . . . ?
O8 C00N C01J N1 -0.6(9) . . . . ?
O8 C00N C01J C01M 175.7(7) . . . . ?
O007 C00Z C010 C01X -179.9(8) . . . . ?
O007 C00Z C010 N6 -2.7(12) . . . . ?
O007 C00Z C010 C25 4(2) . . . . ?
O007 C00Z C01N C01W -179.6(8) . . . . ?
O008 C00R C016 C01V -178.1(8) . . . . ?
O008 C00R C016 C24 3(2) . . . . ?
O008 C00R C016 N24A -1.5(11) . . . . ?
O008 C00R C01F C01U 178.1(8) . . . . ?
N2 Co1 O6 C7 102.9(5) . . . . ?
N2 Co1 O8 C00N -90.7(5) . . . . ?
N2 Co1 N1 C01J 85.0(5) . . . . ?
N2 Co1 N1 C1 -95.3(8) . . . . ?
N2 C12 C13 N3 -25.5(9) . . . . ?
N2 C12 C11 C10 -4.1(12) . . . . ?
N00A Co02 O007 C00Z -99.9(7) . . . . ?
N00A Co02 O008 C00R 86.0(6) . . . . ?
N00A C00T C019 C01E 1.6(12) . . . . ?
N00A C00Y C01A N00C 23.4(9) . . . . ?
N00A C00Y C01I C01E 1.7(12) . . . . ?
N4 Co1 O6 C7 -89.3(5) . . . . ?
N4 Co1 O8 C00N 101.5(5) . . . . ?
N4 Co1 N1 C01J -92.8(5) . . . . ?
N4 Co1 N1 C1 86.9(8) . . . . ?
N4 C19 C18 C17 -0.2(12) . . . . ?
N4 C15 C14 N3 22.1(9) . . . . ?
N4 C15 C16 C17 0.9(11) . . . . ?
N00C Co02 O007 C00Z 175.9(7) . . . . ?
N00C Co02 O008 C00R 170.3(6) . . . . ?
N00C C00O C00S N00E -21.8(10) . . . . ?
N00C C00O C00S C00X 160.7(7) . . . . ?
N00E Co02 O007 C00Z 91.1(7) . . . . ?
N00E Co02 O008 C00R -104.9(6) . . . . ?
N00E C00S C00X C017 -0.9(13) . . . . ?
N00E C012 C01G C017 -0.8(14) . . . . ?
N3 Co1 O6 C7 -173.6(5) . . . . ?
N3 Co1 O8 C00N -174.2(5) . . . . ?
N1 Co1 O6 C7 8.6(5) . . . . ?
N1 Co1 O8 C00N 3.6(5) . . . . ?
N1 C01J C01M C01L 177.6(7) . . . . ?
C7 C23 C5 C4 -3.6(12) . . . . ?
C7 C2 C3 C4 -0.2(13) . . . . ?
C7 C2 C1 N1 2.2(13) . . . . ?
C12 N2 C8 C9 -0.6(11) . . . . ?
C23 C7 C2 C3 -0.3(10) . . . . ?
C23 C7 C2 C1 -179.6(7) . . . . ?
C23 C5 C4 C3 3.1(14) . . . . ?
C00N C00U C018 C01L -1.2(11) . . . . ?
C00N C01J C01M C01L 2.4(12) . . . . ?
C00O N00C C01A C00Y -155.2(6) . . . . ?
C00O C00S C00X C017 176.5(8) . . . . ?
C19 N4 C15 C14 176.8(6) . . . . ?
C19 N4 C15 C16 -1.3(10) . . . . ?
C15 N4 C19 C18 0.9(10) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?
C00R C016 C01V C020 -0.9(15) . . . . ?
C00R C016 C24 N6 -5(2) . . . . ?
C00R C016 C24 C25 -10(4) . . . . ?
C00R C016 N24A Co02 -4.3(10) . . . . ?
C00R C016 N24A C25 177.6(12) . . . . ?
C00R C01F C01U C020 1.0(15) . . . . ?
C00S N00E C012 C01G 1.6(13) . . . . ?
C00S C00X C017 C01G 1.6(13) . . . . ?
C00T N00A C00Y C01A 178.1(7) . . . . ?
C00T N00A C00Y C01I -0.5(11) . . . . ?
C00T C019 C01E C01I -0.4(12) . . . . ?
C00U C00N C01J N1 -179.9(6) . . . . ?
C00U C00N C01J C01M -3.6(11) . . . . ?
C00U C018 C01L C01M 0.0(12) . . . . ?
C14 N3 C13 C12 159.4(6) . . . . ?
C14 C15 C16 C17 -176.9(7) . . . . ?
C16 C15 C14 N3 -159.9(7) . . . . ?
C16 C17 C18 C19 -0.1(12) . . . . ?
C00X C017 C01G C012 -0.8(13) . . . . ?
C00Y N00A C00T C019 -1.2(11) . . . . ?
C00Z C010 C01X C023 -1.5(14) . . . . ?
C00Z C010 N6 Co02 -0.1(12) . . . . ?
C00Z C010 N6 C24 173.5(12) . . . . ?
C00Z C010 N6 C25 172.9(15) . . . . ?
C00Z C010 C25 C24 -14(8) . . . . ?
C00Z C010 C25 N6 -10(2) . . . . ?
C00Z C010 C25 N24A -7(2) . . . . ?
C00Z C01N C01W C023 0.5(14) . . . . ?
C010 C00Z C01N C01W -1.1(14) . . . . ?
C010 C01X C023 C01W 0.9(14) . . . . ?
C010 N6 C25 C24 179.3(15) . . . . ?
C9 C10 C11 C12 3.2(12) . . . . ?
C012 N00E C00S C00O -178.3(7) . . . . ?
C012 N00E C00S C00X -0.7(12) . . . . ?
C8 N2 C12 C13 -176.1(6) . . . . ?
C8 N2 C12 C11 2.8(11) . . . . ?
C8 C9 C10 C11 -1.2(12) . . . . ?
C016 C00R C01F C01U -1.0(12) . . . . ?
C016 C01V C020 C01U 1.0(18) . . . . ?
C016 C24 N6 Co02 -3.2(18) . . . . ?
C016 C24 N6 C010 -176.5(11) . . . . ?
C016 C24 N6 C25 -176(2) . . . . ?
C016 C24 C25 C010 11(10) . . . . ?
C016 C24 C25 N6 8(4) . . . . ?
C016 N24A C25 C010 179.9(11) . . . . ?
C018 C01L C01M C01J -0.6(12) . . . . ?
C019 C01E C01I C00Y -1.2(12) . . . . ?
C01A N00C C00O C00S 154.5(7) . . . . ?
C01A C00Y C01I C01E -176.7(8) . . . . ?
C13 N3 C14 C15 -154.2(6) . . . . ?
C13 C12 C11 C10 174.7(7) . . . . ?
C2 C7 C23 C5 2.1(10) . . . . ?
C2 C3 C4 C5 -1.2(15) . . . . ?
C10 C9 C8 N2 -0.3(11) . . . . ?
C01F C00R C016 C01V 0.9(13) . . . . ?
C01F C00R C016 C24 -178.0(15) . . . . ?
C01F C00R C016 N24A 177.6(8) . . . . ?
C01F C01U C020 C01V -1.0(19) . . . . ?
C11 C12 C13 N3 155.6(7) . . . . ?
C01I C00Y C01A N00C -158.0(7) . . . . ?
C01J N1 C1 C2 179.8(7) . . . . ?
C01J C00N C00U C018 3.0(10) . . . . ?
C01N C00Z C010 C01X 1.6(14) . . . . ?
C01N C00Z C010 N6 178.9(9) . . . . ?
C01N C00Z C010 C25 -174.8(14) . . . . ?
C01N C01W C023 C01X -0.4(15) . . . . ?
C3 C2 C1 N1 -177.2(8) . . . . ?
C1 N1 C01J C00N -176.3(7) . . . . ?
C1 N1 C01J C01M 8.0(13) . . . . ?
C1 C2 C3 C4 179.3(9) . . . . ?
C01V C016 C24 N6 175.9(12) . . . . ?
C01V C016 C24 C25 171(3) . . . . ?
C01V C016 N24A Co02 171.7(9) . . . . ?
C01V C016 N24A C25 -6(2) . . . . ?
C01X C010 N6 Co02 176.3(10) . . . . ?
C01X C010 N6 C24 -10(2) . . . . ?
C01X C010 N6 C25 -10.7(19) . . . . ?
C01X C010 C25 C24 170(7) . . . . ?
C01X C010 C25 N6 172.7(13) . . . . ?
C01X C010 C25 N24A 175.8(12) . . . . ?
C24 C016 C01V C020 178.4(12) . . . . ?
C24 N6 C25 C010 -179.3(15) . . . . ?
N6 Co02 O007 C00Z -3.3(7) . . . . ?
N6 Co02 O008 C00R -10.8(7) . . . . ?
N6 C010 C01X C023 -177.5(12) . . . . ?
N6 C010 C25 C24 -3(7) . . . . ?
N6 C24 C25 C010 3(7) . . . . ?
N24A Co02 O007 C00Z -6.8(8) . . . . ?
N24A Co02 O008 C00R -7.0(6) . . . . ?
N24A C016 C01V C020 -176.3(11) . . . . ?
C25 C010 C01X C023 176.0(10) . . . . ?
C25 C010 N6 Co02 -173.0(18) . . . . ?
C25 C010 N6 C24 0.6(14) . . . . ?
C25 C24 N6 Co02 172.6(19) . . . . ?
C25 C24 N6 C010 -0.7(15) . . . . ?

_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
;
####################################################################### 
# 
# 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_ard_ss_sb_03_fs_autored
_database_code_depnum_ccdc_archive 'CCDC 2293666'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C35 H28 Co N5 O3), 0.5(C35 H27 Co N5 O3), F6 P, 0.875(H2 O), 0.5(C2 H4 O), 1[C2H6O], 0.5[H2O]'
_chemical_formula_sum            'C36 H31.50 Co F6 N5 O4.50 P'
_chemical_formula_weight         810.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.4901(4)
_cell_length_b                   15.8579(3)
_cell_length_c                   21.6752(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.004(2)
_cell_angle_gamma                90
_cell_volume                     7331.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10038
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      25.5500
_cell_measurement_theta_min      1.6550
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65874
_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            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.600
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -22.01 115.09   0.30    5.00  13.01 -15.82 -31.50    --   457
  2  ω   -115.72  16.28   0.30    5.00    --  -15.82 -59.25  20.08  440
  3  ω   -115.72  16.28   0.30    5.00    --  -15.82 -59.25  71.08  440
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                10540
_reflns_number_total             12896
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.992
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         12896
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.041
_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)+(0.0706P)²+12.5539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P004-F005 \\sim P0-F0
 with sigma of 0.02
 P004-F017 \\sim P0-F1
 with sigma of 0.02
 P004-F01T \\sim P0-F01U
 with sigma of 0.02
 P004-F02L \\sim P0-F02M
 with sigma of 0.02
 P004-F02T \\sim P0-F02U
 with sigma of 0.02
 P004-F02V \\sim P0-F02W
 with sigma of 0.02
 F005-F017 \\sim F0-F1
 with sigma of 0.04
 F005-F01T \\sim F0-F01U
 with sigma of 0.04
 F005-F02L \\sim F0-F02M
 with sigma of 0.04
 F005-F02T \\sim F0-F02U
 with sigma of 0.04
 F005-F02V \\sim F0-F02W
 with sigma of 0.04
 F017-F01T \\sim F1-F01U
 with sigma of 0.04
 F017-F02L \\sim F1-F02M
 with sigma of 0.04
 F017-F02T \\sim F1-F02U
 with sigma of 0.04
 F017-F02V \\sim F1-F02W
 with sigma of 0.04
 F01T-F02L \\sim F01U-F02M
 with sigma of 0.04
 F01T-F02T \\sim F01U-F02U
 with sigma of 0.04
 F01T-F02V \\sim F01U-F02W
 with sigma of 0.04
 F02L-F02T \\sim F02M-F02U
 with sigma of 0.04
 F02L-F02V \\sim F02M-F02W
 with sigma of 0.04
 F02T-F02V \\sim F02U-F02W
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(F0) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(F02M)=Sof(F02W)=Sof(P0)=Sof(F0)=Sof(F1)=Sof(F01U)=Sof(F02U)=1-FVAR(1)
 Sof(P004)=Sof(F005)=Sof(F017)=Sof(F01T)=Sof(F02L)=Sof(F02T)=Sof(F02V)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C019(H01A,H01B), C34(H34A,H34B)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C00T(H00T), C15(H15), C7(H7), C016(H016), C22(H22), C23(H23),
 C01H(H01H), C01J(H01J), C2(H2), C1(H1), C25(H25), C38(H38), C01R(H01R),
 C01U(H01U), C19(H19), C14(H14), C01X(H01X), C01Y(H01Y), C13(H13), C022(H022),
 C023(H023), C024(H024), C3(H3A), C4(H4), C027(H027), C24(H24), C11(H11),
 C02B(H02B), C02D(H02D), C02G(H02G), C02H(H02H), C02I(H02I), C02M(H02M),
 C12(H12), C02O(H02O), C02P(H02P), C02Q(H02Q), C30(H30), C32(H32), C31(H31),
 C28(H28), C29(H29), C35(H35)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C02K(H02A,H02C,H02E), C36(H36A,H36B,H36C)
5.d Idealised tetrahedral OH refined as rotating group:
 O00A(H00A), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.33737(2) 0.13268(3) 0.91025(2) 0.01766(12) Uani 1 1 d . . . . .
Co02 Co 0.16280(2) -0.13082(3) 1.10529(2) 0.01902(12) Uani 1 1 d . . . . .
P003 P 0.43027(4) -0.26386(7) 0.93269(4) 0.0328(2) Uani 1 1 d . . . . .
P004 P 0.1635(2) 0.2854(5) 1.1553(2) 0.0309(10) Uani 0.673(9) 1 d D . P A 1
F005 F 0.0902(4) 0.2621(8) 1.1505(6) 0.037(2) Uani 0.673(9) 1 d D . P A 1
O1 O 0.28489(9) 0.18388(14) 0.96326(10) 0.0228(5) Uani 1 1 d . . . . .
O007 O 0.11116(10) -0.06334(13) 1.14851(10) 0.0222(5) Uani 1 1 d . . . . .
O2 O 0.38774(10) 0.07798(14) 0.85734(10) 0.0227(5) Uani 1 1 d . . . . .
O009 O 0.21644(10) -0.19327(14) 1.05975(10) 0.0266(5) Uani 1 1 d . . . . .
O00A O 0.06704(11) -0.28724(15) 1.32703(12) 0.0311(6) Uani 1 1 d . . . . .
H00A H 0.032047 -0.275043 1.338172 0.047 Uiso 1 1 calc GR . . . .
N4 N 0.38863(11) 0.22936(16) 0.92317(12) 0.0199(6) Uani 1 1 d . . . . .
N1 N 0.37673(12) 0.06562(17) 0.97973(12) 0.0209(6) Uani 1 1 d . . . . .
N00D N 0.08950(12) -0.18659(17) 1.06224(12) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.28422(11) 0.03979(16) 0.89949(12) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.50436(11) 0.36689(15) 0.83209(14) 0.0390(7) Uani 1 1 d . . . . .
H3 H 0.522792 0.410898 0.822641 0.059 Uiso 1 1 calc GR . . . .
N3 N 0.28432(12) 0.17353(17) 0.83781(12) 0.0214(6) Uani 1 1 d . . . . .
N00H N 0.17968(11) -0.21172(16) 1.16938(12) 0.0192(5) Uani 1 1 d . . . . .
N00I N 0.23158(12) -0.05462(17) 1.13100(12) 0.0223(6) Uani 1 1 d . . . . .
N00J N 0.14608(12) -0.05372(16) 1.04091(12) 0.0209(6) Uani 1 1 d . . . . .
N00K N 0.05809(13) -0.00783(17) 1.29207(13) 0.0275(6) Uani 1 1 d . . . . .
F00L F 0.35686(11) -0.2547(2) 0.92364(15) 0.0812(10) Uani 1 1 d . . . . .
N5 N 0.51347(13) 0.0912(2) 0.76550(13) 0.0327(7) Uani 1 1 d . . . . .
H5 H 0.529585 0.060528 0.737583 0.039 Uiso 1 1 calc R . . . .
F00N F 0.50441(11) -0.2699(2) 0.94078(14) 0.0794(10) Uani 1 1 d . . . . .
F00P F 0.43447(16) -0.2315(2) 1.00117(13) 0.0896(11) Uani 1 1 d . . . . .
C21 C 0.36249(14) 0.2891(2) 0.96205(14) 0.0214(7) Uani 1 1 d . . . . .
C26 C 0.30603(14) 0.2607(2) 0.98092(14) 0.0221(7) Uani 1 1 d . . . . .
C00S C 0.10308(14) -0.07326(19) 1.20737(14) 0.0198(6) Uani 1 1 d . . . . .
C00T C 0.15901(14) -0.21075(19) 1.22327(14) 0.0200(6) Uani 1 1 d . . . . .
H00T H 0.169050 -0.257236 1.250314 0.024 Uiso 1 1 calc R . . . .
C20 C 0.51749(15) 0.2170(2) 0.82690(15) 0.0254(7) Uani 1 1 d . . . . .
C16 C 0.46420(14) 0.1903(2) 0.85450(14) 0.0211(7) Uani 1 1 d . . . . .
C15 C 0.43999(14) 0.2442(2) 0.89926(14) 0.0202(7) Uani 1 1 d . . . . .
H15 H 0.462957 0.293704 0.912071 0.024 Uiso 1 1 calc R . . . .
C17 C 0.43634(14) 0.1120(2) 0.83570(14) 0.0208(7) Uani 1 1 d . . . . .
C18 C 0.46329(15) 0.0646(2) 0.78966(15) 0.0265(7) Uani 1 1 d . . . . .
C00Z C 0.10289(14) -0.1462(2) 1.30551(15) 0.0220(7) Uani 1 1 d . . . . .
C010 C 0.12172(14) -0.14339(19) 1.24466(14) 0.0199(7) Uani 1 1 d . . . . .
C011 C 0.23898(14) 0.0390(2) 0.85103(14) 0.0215(7) Uani 1 1 d . . . . .
C012 C 0.21864(14) -0.2771(2) 1.15030(15) 0.0227(7) Uani 1 1 d . . . . .
C013 C 0.23792(15) -0.2613(2) 1.09172(16) 0.0258(7) Uani 1 1 d . . . . .
C7 C 0.25518(14) -0.0946(2) 0.93256(15) 0.0221(7) Uani 1 1 d . . . . .
H7 H 0.261098 -0.139573 0.961661 0.027 Uiso 1 1 calc R . . . .
C016 C 0.07198(15) -0.0781(2) 1.32619(15) 0.0267(7) Uani 1 1 d . . . . .
H016 H 0.059653 -0.080483 1.366784 0.032 Uiso 1 1 calc R . . . .
F017 F 0.1519(3) 0.3271(5) 1.0884(2) 0.062(2) Uani 0.673(9) 1 d D . P A 1
C018 C 0.07260(15) -0.0046(2) 1.23406(16) 0.0245(7) Uani 1 1 d . . . . .
C019 C 0.11161(15) -0.2223(2) 1.34735(15) 0.0240(7) Uani 1 1 d . . . . .
H01A H 0.154659 -0.244555 1.347330 0.029 Uiso 1 1 calc R . . . .
H01B H 0.106378 -0.205604 1.390420 0.029 Uiso 1 1 calc R . . . .
C22 C 0.38654(17) 0.3685(2) 0.97908(16) 0.0296(8) Uani 1 1 d . . . . .
H22 H 0.425190 0.386664 0.966483 0.035 Uiso 1 1 calc R . . . .
C01B C 0.23324(14) 0.0142(2) 1.09298(15) 0.0215(7) Uani 1 1 d . . . . .
C10 C 0.23907(15) 0.1175(2) 0.81472(15) 0.0246(7) Uani 1 1 d . . . . .
C6 C 0.29388(14) -0.02475(19) 0.93918(14) 0.0199(7) Uani 1 1 d . . . . .
C8 C 0.20720(14) -0.0988(2) 0.88274(15) 0.0237(7) Uani 1 1 d . . . . .
F01F F 0.42693(17) -0.2980(3) 0.86459(15) 0.1218(17) Uani 1 1 d . . . . .
C23 C 0.35378(17) 0.4201(2) 1.01419(17) 0.0345(8) Uani 1 1 d . . . . .
H23 H 0.369511 0.474613 1.025615 0.041 Uiso 1 1 calc R . . . .
C01H C 0.23787(16) -0.3491(2) 1.18395(17) 0.0287(8) Uani 1 1 d . . . . .
H01H H 0.223327 -0.359908 1.222865 0.034 Uiso 1 1 calc R . . . .
C01I C 0.06283(15) -0.1446(2) 1.01051(15) 0.0246(7) Uani 1 1 d . . . . .
C01J C 0.27885(15) 0.0746(2) 1.10471(16) 0.0256(7) Uani 1 1 d . . . . .
H01J H 0.279373 0.122309 1.078293 0.031 Uiso 1 1 calc R . . . .
C2 C 0.45175(16) 0.0311(2) 1.06611(16) 0.0299(8) Uani 1 1 d . . . . .
H2 H 0.487985 0.046248 1.093433 0.036 Uiso 1 1 calc R . . . .
C1 C 0.42792(15) 0.0853(2) 1.01906(15) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.448262 0.137678 1.014438 0.031 Uiso 1 1 calc R . . . .
F01M F 0.42646(19) -0.3560(2) 0.9566(2) 0.1122(15) Uani 1 1 d . . . . .
C01N C 0.18209(14) 0.0154(2) 1.04110(15) 0.0209(7) Uani 1 1 d . . . . .
C25 C 0.27371(15) 0.3140(2) 1.01687(15) 0.0284(8) Uani 1 1 d . . . . .
H25 H 0.235311 0.296016 1.030137 0.034 Uiso 1 1 calc R . . . .
C01P C 0.11657(14) 0.0672(2) 0.95098(15) 0.0238(7) Uani 1 1 d . . . . .
C38 C 0.20017(14) -0.0307(2) 0.84083(15) 0.0248(7) Uani 1 1 d . . . . .
H38 H 0.168999 -0.032405 0.805777 0.030 Uiso 1 1 calc R . . . .
C01R C 0.32462(16) 0.0652(2) 1.15598(17) 0.0300(8) Uani 1 1 d . . . . .
H01R H 0.356832 0.106046 1.164468 0.036 Uiso 1 1 calc R . . . .
C5 C 0.34816(14) -0.00991(19) 0.98640(14) 0.0205(7) Uani 1 1 d . . . . .
F01T F 0.2349(3) 0.3077(7) 1.1586(4) 0.084(3) Uani 0.673(9) 1 d D . P A 1
C01U C 0.27518(15) -0.0634(2) 1.18013(16) 0.0271(7) Uani 1 1 d . . . . .
H01U H 0.273917 -0.111351 1.206251 0.033 Uiso 1 1 calc R . . . .
C19 C 0.53991(15) 0.1662(2) 0.78407(16) 0.0299(8) Uani 1 1 d . . . . .
H19 H 0.575928 0.184166 0.766237 0.036 Uiso 1 1 calc R . . . .
C14 C 0.28892(15) 0.2476(2) 0.80891(16) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.320252 0.286711 0.825039 0.033 Uiso 1 1 calc R . . . .
C01X C 0.16913(14) 0.0765(2) 0.99574(15) 0.0228(7) Uani 1 1 d . . . . .
H01X H 0.195590 0.124369 0.994906 0.027 Uiso 1 1 calc R . . . .
C01Y C 0.29948(17) -0.3881(2) 1.10326(19) 0.0377(9) Uani 1 1 d . . . . .
H01Y H 0.327972 -0.426063 1.087624 0.045 Uiso 1 1 calc R . . . .
C01Z C 0.09510(15) -0.0654(2) 0.99946(15) 0.0236(7) Uani 1 1 d . . . . .
C13 C 0.24899(17) 0.2683(2) 0.75605(17) 0.0352(9) Uani 1 1 d . . . . .
H13 H 0.253138 0.321120 0.736212 0.042 Uiso 1 1 calc R . . . .
C27 C 0.16586(15) -0.1736(2) 0.87407(15) 0.0267(7) Uani 1 1 d . . . . .
C022 C 0.01251(17) -0.2941(2) 1.04251(16) 0.0318(8) Uani 1 1 d . . . . .
H022 H -0.004464 -0.346155 1.054383 0.038 Uiso 1 1 calc R . . . .
C023 C 0.28004(17) -0.3178(2) 1.06898(18) 0.0342(8) Uani 1 1 d . . . . .
H023 H 0.295014 -0.307475 1.030198 0.041 Uiso 1 1 calc R . . . .
C024 C 0.06428(15) -0.2595(2) 1.07799(16) 0.0254(7) Uani 1 1 d . . . . .
H024 H 0.082282 -0.288220 1.114314 0.030 Uiso 1 1 calc R . . . .
C3 C 0.42271(16) -0.0447(2) 1.07302(17) 0.0304(8) Uani 1 1 d . . . . .
H3A H 0.438623 -0.082385 1.105177 0.036 Uiso 1 1 calc R . . . .
C4 C 0.36993(15) -0.0658(2) 1.03273(16) 0.0262(7) Uani 1 1 d . . . . .
H4 H 0.349103 -0.117920 1.036978 0.031 Uiso 1 1 calc R . . . .
C027 C 0.32244(16) -0.0037(2) 1.19378(17) 0.0308(8) Uani 1 1 d . . . . .
H027 H 0.352898 -0.010747 1.229028 0.037 Uiso 1 1 calc R . . . .
C028 C 0.10151(15) 0.1318(2) 0.90163(17) 0.0287(8) Uani 1 1 d . . . . .
C24 C 0.29729(17) 0.3929(2) 1.03332(17) 0.0348(8) Uani 1 1 d . . . . .
H24 H 0.274954 0.429016 1.057819 0.042 Uiso 1 1 calc R . . . .
C11 C 0.19821(17) 0.1354(2) 0.76180(17) 0.0348(9) Uani 1 1 d . . . . .
H11 H 0.167228 0.095680 0.745945 0.042 Uiso 1 1 calc R . . . .
C02B C 0.07874(15) -0.0044(2) 0.95421(15) 0.0264(7) Uani 1 1 d . . . . .
H02B H 0.041975 -0.011210 0.925532 0.032 Uiso 1 1 calc R . . . .
C34 C 0.54887(15) 0.3003(2) 0.84402(18) 0.0316(8) Uani 1 1 d . . . . .
H34A H 0.565864 0.300168 0.888579 0.038 Uiso 1 1 calc R . . . .
H34B H 0.584127 0.309101 0.819289 0.038 Uiso 1 1 calc R . . . .
C02D C 0.27848(17) -0.4051(2) 1.16021(19) 0.0368(9) Uani 1 1 d . . . . .
H02D H 0.291861 -0.454629 1.182662 0.044 Uiso 1 1 calc R . . . .
C33 C 0.43363(19) -0.0174(2) 0.76758(19) 0.0412(9) Uani 1 1 d . . . . .
H33A H 0.456188 -0.041039 0.734910 0.062 Uiso 1 1 calc GR . . . .
H33B H 0.389733 -0.007709 0.750959 0.062 Uiso 1 1 calc GR . . . .
H33C H 0.435599 -0.057057 0.802445 0.062 Uiso 1 1 calc GR . . . .
C02G C 0.06292(17) 0.1124(3) 0.84678(19) 0.0402(10) Uani 1 1 d . . . . .
H02G H 0.046361 0.057070 0.840935 0.048 Uiso 1 1 calc R . . . .
C02H C 0.12574(17) 0.2138(2) 0.90846(19) 0.0358(9) Uani 1 1 d . . . . .
H02H H 0.152241 0.228531 0.945205 0.043 Uiso 1 1 calc R . . . .
C02I C -0.01425(17) -0.2527(2) 0.98989(17) 0.0352(9) Uani 1 1 d . . . . .
H02I H -0.049635 -0.275952 0.965136 0.042 Uiso 1 1 calc R . . . .
F02J F 0.43417(19) -0.1700(2) 0.9109(2) 0.1234(16) Uani 1 1 d . . . . .
C02K C 0.05704(19) 0.0732(2) 1.19638(17) 0.0359(9) Uani 1 1 d . . . . .
H02A H 0.095849 0.099986 1.186882 0.054 Uiso 1 1 calc GR . . . .
H02C H 0.033890 0.112481 1.220013 0.054 Uiso 1 1 calc GR . . . .
H02E H 0.031185 0.058105 1.157545 0.054 Uiso 1 1 calc GR . . . .
F02L F 0.1711(2) 0.2539(6) 1.2245(2) 0.084(3) Uani 0.673(9) 1 d D . P A 1
C02M C 0.01112(16) -0.1768(2) 0.97363(16) 0.0300(8) Uani 1 1 d . . . . .
H02M H -0.006702 -0.147249 0.937635 0.036 Uiso 1 1 calc R . . . .
C12 C 0.20337(18) 0.2125(3) 0.73235(18) 0.0399(9) Uani 1 1 d . . . . .
H12 H 0.175652 0.226426 0.696235 0.048 Uiso 1 1 calc R . . . .
C02O C 0.1117(2) 0.2734(3) 0.8626(2) 0.0451(10) Uani 1 1 d . . . . .
H02O H 0.128942 0.328432 0.867722 0.054 Uiso 1 1 calc R . . . .
C02P C 0.07242(19) 0.2535(3) 0.8090(2) 0.0477(11) Uani 1 1 d . . . . .
H02P H 0.062045 0.295201 0.778041 0.057 Uiso 1 1 calc R . . . .
C02Q C 0.04829(19) 0.1725(3) 0.8007(2) 0.0493(11) Uani 1 1 d . . . . .
H02Q H 0.021974 0.158315 0.763672 0.059 Uiso 1 1 calc R . . . .
C30 C 0.0871(2) -0.3145(3) 0.8603(2) 0.0499(11) Uani 1 1 d . . . . .
H30 H 0.060175 -0.362193 0.855933 0.060 Uiso 1 1 calc R . . . .
C32 C 0.10848(19) -0.1711(3) 0.8385(2) 0.0452(10) Uani 1 1 d . . . . .
H32 H 0.095009 -0.119987 0.818171 0.054 Uiso 1 1 calc R . . . .
F02T F 0.1498(3) 0.3765(3) 1.1842(3) 0.083(2) Uani 0.673(9) 1 d D . P A 1
C31 C 0.0697(2) -0.2411(3) 0.8314(2) 0.0517(12) Uani 1 1 d . . . . .
H31 H 0.030566 -0.237496 0.805925 0.062 Uiso 1 1 calc R . . . .
F02V F 0.1724(4) 0.1977(4) 1.1257(5) 0.122(4) Uani 0.673(9) 1 d D . P A 1
C28 C 0.1834(3) -0.2490(3) 0.9029(3) 0.0768(19) Uani 1 1 d . . . . .
H28 H 0.222850 -0.253380 0.927733 0.092 Uiso 1 1 calc R . . . .
C29 C 0.1438(3) -0.3187(3) 0.8958(3) 0.094(2) Uani 1 1 d . . . . .
H29 H 0.156608 -0.370111 0.916035 0.112 Uiso 1 1 calc R . . . .
O6 O 0.3375(2) -0.4656(3) 0.8730(2) 0.0932(13) Uani 1 1 d . U . . .
C35 C 0.2763(3) -0.4524(4) 0.8895(3) 0.0909(19) Uani 1 1 d . U . . .
H35 H 0.262231 -0.407190 0.913007 0.109 Uiso 1 1 calc R . . . .
C36 C 0.2389(4) -0.5252(5) 0.8615(4) 0.133(3) Uani 1 1 d . . . . .
H36A H 0.255394 -0.577670 0.880972 0.199 Uiso 1 1 calc GR . . . .
H36B H 0.241761 -0.527357 0.816743 0.199 Uiso 1 1 calc GR . . . .
H36C H 0.194941 -0.518335 0.868397 0.199 Uiso 1 1 calc GR . . . .
F02M F 0.1738(4) 0.1804(8) 1.1912(6) 0.080(5) Uani 0.327(9) 1 d D . P A 2
F02W F 0.0905(7) 0.2723(18) 1.1553(13) 0.056(8) Uani 0.327(9) 1 d D . P A 2
P0 P 0.1635(7) 0.2649(8) 1.1540(6) 0.045(4) Uani 0.327(9) 1 d D . P A 2
F0 F 0.1709(5) 0.3172(9) 1.2165(5) 0.069(3) Uani 0.327(9) 1 d D U P A 2
F1 F 0.1612(7) 0.3527(8) 1.1192(9) 0.088(6) Uani 0.327(9) 1 d D . P A 2
F01U F 0.1595(4) 0.2196(9) 1.0902(5) 0.067(4) Uani 0.327(9) 1 d D . P A 2
F02U F 0.2394(6) 0.2633(8) 1.1561(7) 0.047(3) Uani 0.327(9) 1 d D . 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 O1 1.889(2) . ?
Co1 O2 1.882(2) . ?
Co1 N4 1.889(3) . ?
Co1 N1 1.950(3) . ?
Co1 N2 1.861(3) . ?
Co1 N3 1.936(3) . ?
Co02 O007 1.873(2) . ?
Co02 O009 1.887(2) . ?
Co02 N00D 1.943(3) . ?
Co02 N00H 1.893(3) . ?
Co02 N00I 1.938(3) . ?
Co02 N00J 1.857(3) . ?
P003 F00L 1.573(3) . ?
P003 F00N 1.584(3) . ?
P003 F00P 1.563(3) . ?
P003 F01F 1.566(3) . ?
P003 F01M 1.557(3) . ?
P003 F02J 1.566(4) . ?
P004 F005 1.609(9) . ?
P004 F017 1.586(6) . ?
P004 F01T 1.567(7) . ?
P004 F02L 1.570(6) . ?
P004 F02T 1.617(8) . ?
P004 F02V 1.553(8) . ?
O1 C26 1.340(4) . ?
O007 C00S 1.318(4) . ?
O2 C17 1.312(4) . ?
O009 C013 1.333(4) . ?
O00A H00A 0.8400 . ?
O00A C019 1.438(4) . ?
N4 C21 1.428(4) . ?
N4 C15 1.297(4) . ?
N1 C1 1.344(4) . ?
N1 C5 1.362(4) . ?
N00D C01I 1.369(4) . ?
N00D C024 1.339(4) . ?
N2 C011 1.341(4) . ?
N2 C6 1.337(4) . ?
O3 H3 0.8400 . ?
O3 C34 1.427(4) . ?
N3 C10 1.366(4) . ?
N3 C14 1.341(4) . ?
N00H C00T 1.299(4) . ?
N00H C012 1.426(4) . ?
N00I C01B 1.371(4) . ?
N00I C01U 1.337(4) . ?
N00J C01N 1.341(4) . ?
N00J C01Z 1.342(4) . ?
N00K C016 1.351(4) . ?
N00K C018 1.333(4) . ?
N5 H5 0.8800 . ?
N5 C18 1.324(4) . ?
N5 C19 1.357(5) . ?
C21 C26 1.401(4) . ?
C21 C22 1.393(5) . ?
C26 C25 1.391(4) . ?
C00S C010 1.404(4) . ?
C00S C018 1.428(4) . ?
C00T H00T 0.9500 . ?
C00T C010 1.445(4) . ?
C20 C16 1.420(4) . ?
C20 C19 1.361(5) . ?
C20 C34 1.509(5) . ?
C16 C15 1.438(4) . ?
C16 C17 1.417(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.427(4) . ?
C18 C33 1.501(5) . ?
C00Z C010 1.427(4) . ?
C00Z C016 1.371(5) . ?
C00Z C019 1.508(4) . ?
C011 C10 1.473(5) . ?
C011 C38 1.385(4) . ?
C012 C013 1.406(5) . ?
C012 C01H 1.390(5) . ?
C013 C023 1.405(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(4) . ?
C7 C8 1.401(5) . ?
C016 H016 0.9500 . ?
C018 C02K 1.495(5) . ?
C019 H01A 0.9900 . ?
C019 H01B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.369(5) . ?
C01B C01J 1.371(5) . ?
C01B C01N 1.474(5) . ?
C10 C11 1.386(5) . ?
C6 C5 1.474(4) . ?
C8 C38 1.409(5) . ?
C8 C27 1.479(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(5) . ?
C01H H01H 0.9500 . ?
C01H C02D 1.387(5) . ?
C01I C01Z 1.468(5) . ?
C01I C02M 1.385(5) . ?
C01J H01J 0.9500 . ?
C01J C01R 1.399(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.383(5) . ?
C2 C3 1.370(5) . ?
C1 H1 0.9500 . ?
C01N C01X 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(5) . ?
C01P C01X 1.404(5) . ?
C01P C028 1.488(5) . ?
C01P C02B 1.403(5) . ?
C38 H38 0.9500 . ?
C01R H01R 0.9500 . ?
C01R C027 1.370(5) . ?
C5 C4 1.378(5) . ?
C01U H01U 0.9500 . ?
C01U C027 1.394(5) . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.385(5) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.377(6) . ?
C01Y C02D 1.391(5) . ?
C01Z C02B 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.373(5) . ?
C27 C32 1.373(5) . ?
C27 C28 1.380(6) . ?
C022 H022 0.9500 . ?
C022 C024 1.386(5) . ?
C022 C02I 1.380(5) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C027 H027 0.9500 . ?
C028 C02G 1.398(5) . ?
C028 C02H 1.402(5) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(5) . ?
C02B H02B 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C02D H02D 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.389(5) . ?
C02H H02H 0.9500 . ?
C02H C02O 1.378(5) . ?
C02I H02I 0.9500 . ?
C02I C02M 1.384(5) . ?
C02K H02A 0.9800 . ?
C02K H02C 0.9800 . ?
C02K H02E 0.9800 . ?
C02M H02M 0.9500 . ?
C12 H12 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02P 1.385(6) . ?
C02P H02P 0.9500 . ?
C02P C02Q 1.388(6) . ?
C02Q H02Q 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.353(6) . ?
C30 C29 1.362(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(5) . ?
C31 H31 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.392(6) . ?
C29 H29 0.9500 . ?
O6 C35 1.420(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.493(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F02M P0 1.565(12) . ?
F02W P0 1.576(16) . ?
P0 F0 1.579(14) . ?
P0 F1 1.581(12) . ?
P0 F01U 1.552(14) . ?
P0 F02U 1.628(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N4 86.65(10) . . ?
O1 Co1 N1 89.98(10) . . ?
O1 Co1 N3 90.76(10) . . ?
O2 Co1 O1 177.83(9) . . ?
O2 Co1 N4 95.51(10) . . ?
O2 Co1 N1 89.52(10) . . ?
O2 Co1 N3 89.18(10) . . ?
N4 Co1 N1 97.92(11) . . ?
N4 Co1 N3 97.11(11) . . ?
N2 Co1 O1 90.78(10) . . ?
N2 Co1 O2 87.06(10) . . ?
N2 Co1 N4 177.41(11) . . ?
N2 Co1 N1 82.36(11) . . ?
N2 Co1 N3 82.62(11) . . ?
N3 Co1 N1 164.97(11) . . ?
O007 Co02 O009 176.79(10) . . ?
O007 Co02 N00D 90.30(10) . . ?
O007 Co02 N00H 95.30(10) . . ?
O007 Co02 N00I 88.72(10) . . ?
O009 Co02 N00D 91.21(10) . . ?
O009 Co02 N00H 87.34(10) . . ?
O009 Co02 N00I 89.11(10) . . ?
N00H Co02 N00D 96.63(11) . . ?
N00H Co02 N00I 98.07(11) . . ?
N00I Co02 N00D 165.29(11) . . ?
N00J Co02 O007 85.84(10) . . ?
N00J Co02 O009 91.55(10) . . ?
N00J Co02 N00D 82.39(11) . . ?
N00J Co02 N00H 178.51(11) . . ?
N00J Co02 N00I 82.90(11) . . ?
F00L P003 F00N 178.0(2) . . ?
F00P P003 F00L 91.67(18) . . ?
F00P P003 F00N 88.50(17) . . ?
F00P P003 F01F 178.8(2) . . ?
F00P P003 F02J 88.6(2) . . ?
F01F P003 F00L 89.10(18) . . ?
F01F P003 F00N 90.76(18) . . ?
F01F P003 F02J 92.4(3) . . ?
F01M P003 F00L 92.0(2) . . ?
F01M P003 F00N 90.0(2) . . ?
F01M P003 F00P 89.5(2) . . ?
F01M P003 F01F 89.5(3) . . ?
F01M P003 F02J 178.1(3) . . ?
F02J P003 F00L 88.0(2) . . ?
F02J P003 F00N 90.0(2) . . ?
F005 P004 F02T 90.4(6) . . ?
F017 P004 F005 89.6(5) . . ?
F017 P004 F02T 88.1(5) . . ?
F01T P004 F005 178.9(7) . . ?
F01T P004 F017 89.5(4) . . ?
F01T P004 F02L 92.4(4) . . ?
F01T P004 F02T 90.2(5) . . ?
F02L P004 F005 88.6(5) . . ?
F02L P004 F017 173.0(7) . . ?
F02L P004 F02T 85.2(5) . . ?
F02V P004 F005 86.4(7) . . ?
F02V P004 F017 90.5(5) . . ?
F02V P004 F01T 93.0(6) . . ?
F02V P004 F02L 96.1(6) . . ?
F02V P004 F02T 176.5(6) . . ?
C26 O1 Co1 110.98(18) . . ?
C00S O007 Co02 124.90(19) . . ?
C17 O2 Co1 124.8(2) . . ?
C013 O009 Co02 110.32(19) . . ?
C019 O00A H00A 109.5 . . ?
C21 N4 Co1 111.23(19) . . ?
C15 N4 Co1 126.7(2) . . ?
C15 N4 C21 122.0(3) . . ?
C1 N1 Co1 127.4(2) . . ?
C1 N1 C5 118.8(3) . . ?
C5 N1 Co1 113.8(2) . . ?
C01I N00D Co02 114.0(2) . . ?
C024 N00D Co02 126.9(2) . . ?
C024 N00D C01I 119.1(3) . . ?
C011 N2 Co1 118.7(2) . . ?
C6 N2 Co1 118.7(2) . . ?
C6 N2 C011 122.5(3) . . ?
C34 O3 H3 109.5 . . ?
C10 N3 Co1 113.7(2) . . ?
C14 N3 Co1 127.0(2) . . ?
C14 N3 C10 119.2(3) . . ?
C00T N00H Co02 126.6(2) . . ?
C00T N00H C012 123.1(3) . . ?
C012 N00H Co02 110.3(2) . . ?
C01B N00I Co02 113.5(2) . . ?
C01U N00I Co02 126.8(2) . . ?
C01U N00I C01B 119.7(3) . . ?
C01N N00J Co02 118.5(2) . . ?
C01N N00J C01Z 122.6(3) . . ?
C01Z N00J Co02 118.6(2) . . ?
C018 N00K C016 119.1(3) . . ?
C18 N5 H5 120.2 . . ?
C18 N5 C19 119.6(3) . . ?
C19 N5 H5 120.2 . . ?
C26 C21 N4 112.0(3) . . ?
C22 C21 N4 126.6(3) . . ?
C22 C21 C26 121.3(3) . . ?
O1 C26 C21 119.0(3) . . ?
O1 C26 C25 122.5(3) . . ?
C25 C26 C21 118.5(3) . . ?
O007 C00S C010 126.1(3) . . ?
O007 C00S C018 115.0(3) . . ?
C010 C00S C018 118.9(3) . . ?
N00H C00T H00T 118.0 . . ?
N00H C00T C010 124.1(3) . . ?
C010 C00T H00T 117.9 . . ?
C16 C20 C34 121.1(3) . . ?
C19 C20 C16 118.8(3) . . ?
C19 C20 C34 120.1(3) . . ?
C20 C16 C15 118.9(3) . . ?
C17 C16 C20 118.3(3) . . ?
C17 C16 C15 122.7(3) . . ?
N4 C15 C16 123.9(3) . . ?
N4 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
O2 C17 C16 125.7(3) . . ?
O2 C17 C18 116.3(3) . . ?
C16 C17 C18 118.0(3) . . ?
N5 C18 C17 121.9(3) . . ?
N5 C18 C33 119.0(3) . . ?
C17 C18 C33 119.1(3) . . ?
C010 C00Z C019 123.5(3) . . ?
C016 C00Z C010 118.8(3) . . ?
C016 C00Z C019 117.6(3) . . ?
C00S C010 C00T 122.1(3) . . ?
C00S C010 C00Z 117.6(3) . . ?
C00Z C010 C00T 120.3(3) . . ?
N2 C011 C10 111.2(3) . . ?
N2 C011 C38 119.8(3) . . ?
C38 C011 C10 128.9(3) . . ?
C013 C012 N00H 112.3(3) . . ?
C01H C012 N00H 126.4(3) . . ?
C01H C012 C013 121.3(3) . . ?
O009 C013 C012 119.5(3) . . ?
O009 C013 C023 122.0(3) . . ?
C023 C013 C012 118.4(3) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
N00K C016 C00Z 123.6(3) . . ?
N00K C016 H016 118.2 . . ?
C00Z C016 H016 118.2 . . ?
N00K C018 C00S 121.7(3) . . ?
N00K C018 C02K 119.0(3) . . ?
C00S C018 C02K 119.4(3) . . ?
O00A C019 C00Z 111.1(3) . . ?
O00A C019 H01A 109.4 . . ?
O00A C019 H01B 109.4 . . ?
C00Z C019 H01A 109.4 . . ?
C00Z C019 H01B 109.4 . . ?
H01A C019 H01B 108.0 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
N00I C01B C01J 121.0(3) . . ?
N00I C01B C01N 113.4(3) . . ?
C01J C01B C01N 125.6(3) . . ?
N3 C10 C011 113.7(3) . . ?
N3 C10 C11 121.4(3) . . ?
C11 C10 C011 125.0(3) . . ?
N2 C6 C7 120.2(3) . . ?
N2 C6 C5 111.9(3) . . ?
C7 C6 C5 128.0(3) . . ?
C7 C8 C38 118.1(3) . . ?
C7 C8 C27 120.7(3) . . ?
C38 C8 C27 121.2(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C012 C01H H01H 120.3 . . ?
C02D C01H C012 119.4(3) . . ?
C02D C01H H01H 120.3 . . ?
N00D C01I C01Z 113.0(3) . . ?
N00D C01I C02M 121.3(3) . . ?
C02M C01I C01Z 125.7(3) . . ?
C01B C01J H01J 120.3 . . ?
C01B C01J C01R 119.3(3) . . ?
C01R C01J H01J 120.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
N00J C01N C01B 111.6(3) . . ?
N00J C01N C01X 120.2(3) . . ?
C01X C01N C01B 128.1(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C01X C01P C028 120.7(3) . . ?
C02B C01P C01X 118.2(3) . . ?
C02B C01P C028 121.1(3) . . ?
C011 C38 C8 119.6(3) . . ?
C011 C38 H38 120.2 . . ?
C8 C38 H38 120.2 . . ?
C01J C01R H01R 120.4 . . ?
C027 C01R C01J 119.2(3) . . ?
C027 C01R H01R 120.4 . . ?
N1 C5 C6 113.3(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 125.0(3) . . ?
N00I C01U H01U 119.3 . . ?
N00I C01U C027 121.3(3) . . ?
C027 C01U H01U 119.3 . . ?
N5 C19 C20 123.4(3) . . ?
N5 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C13 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C01N C01X C01P 119.5(3) . . ?
C01N C01X H01X 120.3 . . ?
C01P C01X H01X 120.3 . . ?
C023 C01Y H01Y 119.1 . . ?
C023 C01Y C02D 121.7(3) . . ?
C02D C01Y H01Y 119.1 . . ?
N00J C01Z C01I 111.9(3) . . ?
N00J C01Z C02B 119.4(3) . . ?
C02B C01Z C01I 128.7(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C32 C27 C8 122.2(3) . . ?
C32 C27 C28 117.1(3) . . ?
C28 C27 C8 120.7(3) . . ?
C024 C022 H022 120.2 . . ?
C02I C022 H022 120.2 . . ?
C02I C022 C024 119.7(3) . . ?
C013 C023 H023 120.2 . . ?
C01Y C023 C013 119.6(3) . . ?
C01Y C023 H023 120.2 . . ?
N00D C024 C022 121.5(3) . . ?
N00D C024 H024 119.2 . . ?
C022 C024 H024 119.2 . . ?
C2 C3 H3A 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C01R C027 C01U 119.5(3) . . ?
C01R C027 H027 120.3 . . ?
C01U C027 H027 120.3 . . ?
C02G C028 C01P 121.0(3) . . ?
C02G C028 C02H 117.9(3) . . ?
C02H C028 C01P 121.2(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.8(3) . . ?
C12 C11 H11 120.6 . . ?
C01P C02B H02B 120.0 . . ?
C01Z C02B C01P 120.0(3) . . ?
C01Z C02B H02B 120.0 . . ?
O3 C34 C20 109.5(3) . . ?
O3 C34 H34A 109.8 . . ?
O3 C34 H34B 109.8 . . ?
C20 C34 H34A 109.8 . . ?
C20 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
C01H C02D C01Y 119.5(4) . . ?
C01H C02D H02D 120.3 . . ?
C01Y C02D H02D 120.3 . . ?
C18 C33 H33A 109.5 . . ?
C18 C33 H33B 109.5 . . ?
C18 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C028 C02G H02G 119.3 . . ?
C02Q C02G C028 121.4(4) . . ?
C02Q C02G H02G 119.3 . . ?
C028 C02H H02H 119.5 . . ?
C02O C02H C028 120.9(4) . . ?
C02O C02H H02H 119.5 . . ?
C022 C02I H02I 120.4 . . ?
C022 C02I C02M 119.1(3) . . ?
C02M C02I H02I 120.4 . . ?
C018 C02K H02A 109.5 . . ?
C018 C02K H02C 109.5 . . ?
C018 C02K H02E 109.5 . . ?
H02A C02K H02C 109.5 . . ?
H02A C02K H02E 109.5 . . ?
H02C C02K H02E 109.5 . . ?
C01I C02M H02M 120.4 . . ?
C02I C02M C01I 119.1(3) . . ?
C02I C02M H02M 120.4 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C02H C02O H02O 119.8 . . ?
C02H C02O C02P 120.4(4) . . ?
C02P C02O H02O 119.8 . . ?
C02O C02P H02P 120.0 . . ?
C02O C02P C02Q 120.0(4) . . ?
C02Q C02P H02P 120.0 . . ?
C02G C02Q H02Q 120.3 . . ?
C02P C02Q C02G 119.5(4) . . ?
C02P C02Q H02Q 120.3 . . ?
C31 C30 H30 120.6 . . ?
C31 C30 C29 118.8(4) . . ?
C29 C30 H30 120.6 . . ?
C27 C32 H32 119.1 . . ?
C27 C32 C31 121.7(4) . . ?
C31 C32 H32 119.1 . . ?
C30 C31 C32 120.7(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
O6 C35 H35 127.7 . . ?
O6 C35 C36 104.7(6) . . ?
C36 C35 H35 127.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
F02M P0 F02W 97.7(12) . . ?
F02M P0 F0 90.8(9) . . ?
F02M P0 F1 173.4(12) . . ?
F02M P0 F02U 83.9(8) . . ?
F02W P0 F0 86.7(14) . . ?
F02W P0 F1 88.2(12) . . ?
F02W P0 F02U 175.7(16) . . ?
F0 P0 F1 86.6(11) . . ?
F0 P0 F02U 89.3(9) . . ?
F1 P0 F02U 90.0(9) . . ?
F01U P0 F02M 93.0(10) . . ?
F01U P0 F02W 96.0(14) . . ?
F01U P0 F0 175.0(12) . . ?
F01U P0 F1 89.3(9) . . ?
F01U P0 F02U 87.9(9) . . ?

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 O1 C26 C21 -3.5(4) . . . . ?
Co1 O1 C26 C25 175.8(3) . . . . ?
Co1 O2 C17 C16 8.9(4) . . . . ?
Co1 O2 C17 C18 -171.8(2) . . . . ?
Co1 N4 C21 C26 0.4(3) . . . . ?
Co1 N4 C21 C22 -177.3(3) . . . . ?
Co1 N4 C15 C16 4.6(5) . . . . ?
Co1 N1 C1 C2 -178.9(2) . . . . ?
Co1 N1 C5 C6 0.5(3) . . . . ?
Co1 N1 C5 C4 179.5(2) . . . . ?
Co1 N2 C011 C10 -1.8(3) . . . . ?
Co1 N2 C011 C38 177.8(2) . . . . ?
Co1 N2 C6 C7 179.9(2) . . . . ?
Co1 N2 C6 C5 -0.5(3) . . . . ?
Co1 N3 C10 C011 1.8(3) . . . . ?
Co1 N3 C10 C11 -178.0(3) . . . . ?
Co1 N3 C14 C13 178.0(3) . . . . ?
Co02 O007 C00S C010 -12.4(4) . . . . ?
Co02 O007 C00S C018 167.3(2) . . . . ?
Co02 O009 C013 C012 0.9(4) . . . . ?
Co02 O009 C013 C023 -178.5(3) . . . . ?
Co02 N00D C01I C01Z -1.0(3) . . . . ?
Co02 N00D C01I C02M 178.4(3) . . . . ?
Co02 N00D C024 C022 -178.4(3) . . . . ?
Co02 N00H C00T C010 -3.7(4) . . . . ?
Co02 N00H C012 C013 4.5(3) . . . . ?
Co02 N00H C012 C01H -176.5(3) . . . . ?
Co02 N00I C01B C01J 179.8(2) . . . . ?
Co02 N00I C01B C01N 0.4(3) . . . . ?
Co02 N00I C01U C027 -179.9(2) . . . . ?
Co02 N00J C01N C01B 3.8(3) . . . . ?
Co02 N00J C01N C01X -176.6(2) . . . . ?
Co02 N00J C01Z C01I -4.5(3) . . . . ?
Co02 N00J C01Z C02B 174.3(2) . . . . ?
O1 Co1 N4 C21 -1.8(2) . . . . ?
O1 Co1 N4 C15 -179.4(3) . . . . ?
O1 Co1 N2 C011 92.9(2) . . . . ?
O1 Co1 N2 C6 -89.2(2) . . . . ?
O1 C26 C25 C24 -179.4(3) . . . . ?
O007 Co02 N00H C00T -0.7(3) . . . . ?
O007 Co02 N00H C012 178.4(2) . . . . ?
O007 Co02 N00J C01N 86.3(2) . . . . ?
O007 Co02 N00J C01Z -87.6(2) . . . . ?
O007 C00S C010 C00T 6.9(5) . . . . ?
O007 C00S C010 C00Z -173.5(3) . . . . ?
O007 C00S C018 N00K 176.1(3) . . . . ?
O007 C00S C018 C02K -4.5(4) . . . . ?
O2 Co1 N4 C21 178.4(2) . . . . ?
O2 Co1 N4 C15 0.8(3) . . . . ?
O2 Co1 N2 C011 -87.3(2) . . . . ?
O2 Co1 N2 C6 90.5(2) . . . . ?
O2 C17 C18 N5 -178.2(3) . . . . ?
O2 C17 C18 C33 2.3(5) . . . . ?
O009 Co02 N00H C00T 177.5(3) . . . . ?
O009 Co02 N00H C012 -3.4(2) . . . . ?
O009 Co02 N00J C01N -91.9(2) . . . . ?
O009 Co02 N00J C01Z 94.3(2) . . . . ?
O009 C013 C023 C01Y -178.4(3) . . . . ?
N4 Co1 O1 C26 2.9(2) . . . . ?
N4 Co1 O2 C17 -7.3(3) . . . . ?
N4 C21 C26 O1 2.1(4) . . . . ?
N4 C21 C26 C25 -177.3(3) . . . . ?
N4 C21 C22 C23 176.6(3) . . . . ?
N1 Co1 O1 C26 100.8(2) . . . . ?
N1 Co1 O2 C17 -105.2(2) . . . . ?
N1 Co1 N4 C21 -91.3(2) . . . . ?
N1 Co1 N4 C15 91.1(3) . . . . ?
N1 Co1 N2 C011 -177.2(2) . . . . ?
N1 Co1 N2 C6 0.6(2) . . . . ?
N1 C5 C4 C3 -0.7(5) . . . . ?
N00D Co02 O007 C00S 105.0(2) . . . . ?
N00D Co02 O009 C013 -95.1(2) . . . . ?
N00D Co02 N00H C00T -91.6(3) . . . . ?
N00D Co02 N00H C012 87.5(2) . . . . ?
N00D Co02 N00J C01N 177.1(2) . . . . ?
N00D Co02 N00J C01Z 3.2(2) . . . . ?
N00D C01I C01Z N00J 3.4(4) . . . . ?
N00D C01I C01Z C02B -175.3(3) . . . . ?
N00D C01I C02M C02I 0.6(5) . . . . ?
N2 Co1 O1 C26 -176.8(2) . . . . ?
N2 Co1 O2 C17 172.4(2) . . . . ?
N2 C011 C10 N3 -0.2(4) . . . . ?
N2 C011 C10 C11 179.6(3) . . . . ?
N2 C011 C38 C8 2.2(5) . . . . ?
N2 C6 C5 N1 0.0(4) . . . . ?
N2 C6 C5 C4 -179.0(3) . . . . ?
N3 Co1 O1 C26 -94.2(2) . . . . ?
N3 Co1 O2 C17 89.7(2) . . . . ?
N3 Co1 N4 C21 88.5(2) . . . . ?
N3 Co1 N4 C15 -89.0(3) . . . . ?
N3 Co1 N2 C011 2.2(2) . . . . ?
N3 Co1 N2 C6 -179.9(2) . . . . ?
N3 C10 C11 C12 -0.7(5) . . . . ?
N3 C14 C13 C12 0.2(6) . . . . ?
N00H Co02 O007 C00S 8.4(2) . . . . ?
N00H Co02 O009 C013 1.5(2) . . . . ?
N00H C00T C010 C00S 1.8(5) . . . . ?
N00H C00T C010 C00Z -177.8(3) . . . . ?
N00H C012 C013 O009 -3.7(4) . . . . ?
N00H C012 C013 C023 175.7(3) . . . . ?
N00H C012 C01H C02D -176.8(3) . . . . ?
N00I Co02 O007 C00S -89.6(2) . . . . ?
N00I Co02 O009 C013 99.6(2) . . . . ?
N00I Co02 N00H C00T 88.8(3) . . . . ?
N00I Co02 N00H C012 -92.1(2) . . . . ?
N00I Co02 N00J C01N -2.9(2) . . . . ?
N00I Co02 N00J C01Z -176.8(2) . . . . ?
N00I C01B C01J C01R 0.6(5) . . . . ?
N00I C01B C01N N00J -2.5(4) . . . . ?
N00I C01B C01N C01X 177.9(3) . . . . ?
N00I C01U C027 C01R -0.4(5) . . . . ?
N00J Co02 O007 C00S -172.6(2) . . . . ?
N00J Co02 O009 C013 -177.5(2) . . . . ?
N00J C01N C01X C01P 2.5(4) . . . . ?
N00J C01Z C02B C01P 2.1(5) . . . . ?
C21 N4 C15 C16 -172.8(3) . . . . ?
C21 C26 C25 C24 -0.1(5) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C00T N00H C012 C013 -176.3(3) . . . . ?
C00T N00H C012 C01H 2.7(5) . . . . ?
C20 C16 C15 N4 173.9(3) . . . . ?
C20 C16 C17 O2 178.9(3) . . . . ?
C20 C16 C17 C18 -0.4(4) . . . . ?
C16 C20 C19 N5 0.9(5) . . . . ?
C16 C20 C34 O3 -57.6(4) . . . . ?
C16 C17 C18 N5 1.2(5) . . . . ?
C16 C17 C18 C33 -178.3(3) . . . . ?
C15 N4 C21 C26 178.1(3) . . . . ?
C15 N4 C21 C22 0.4(5) . . . . ?
C15 C16 C17 O2 -2.4(5) . . . . ?
C15 C16 C17 C18 178.3(3) . . . . ?
C17 C16 C15 N4 -4.9(5) . . . . ?
C18 N5 C19 C20 -0.1(5) . . . . ?
C010 C00S C018 N00K -4.2(5) . . . . ?
C010 C00S C018 C02K 175.2(3) . . . . ?
C010 C00Z C016 N00K 0.1(5) . . . . ?
C010 C00Z C019 O00A -74.6(4) . . . . ?
C011 N2 C6 C7 -2.4(4) . . . . ?
C011 N2 C6 C5 177.2(3) . . . . ?
C011 C10 C11 C12 179.6(3) . . . . ?
C012 N00H C00T C010 177.2(3) . . . . ?
C012 C013 C023 C01Y 2.2(5) . . . . ?
C012 C01H C02D C01Y 0.2(5) . . . . ?
C013 C012 C01H C02D 2.1(5) . . . . ?
C7 C6 C5 N1 179.6(3) . . . . ?
C7 C6 C5 C4 0.6(5) . . . . ?
C7 C8 C38 C011 -2.1(5) . . . . ?
C7 C8 C27 C32 160.5(3) . . . . ?
C7 C8 C27 C28 -18.3(6) . . . . ?
C016 N00K C018 C00S -0.7(5) . . . . ?
C016 N00K C018 C02K 179.9(3) . . . . ?
C016 C00Z C010 C00S -4.9(4) . . . . ?
C016 C00Z C010 C00T 174.7(3) . . . . ?
C016 C00Z C019 O00A 101.6(3) . . . . ?
C018 N00K C016 C00Z 2.8(5) . . . . ?
C018 C00S C010 C00T -172.8(3) . . . . ?
C018 C00S C010 C00Z 6.8(4) . . . . ?
C019 C00Z C010 C00S 171.3(3) . . . . ?
C019 C00Z C010 C00T -9.1(5) . . . . ?
C019 C00Z C016 N00K -176.3(3) . . . . ?
C22 C21 C26 O1 179.9(3) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C01B N00I C01U C027 0.2(5) . . . . ?
C01B C01J C01R C027 -0.8(5) . . . . ?
C01B C01N C01X C01P -178.0(3) . . . . ?
C10 N3 C14 C13 -0.3(5) . . . . ?
C10 C011 C38 C8 -178.3(3) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C6 N2 C011 C10 -179.5(3) . . . . ?
C6 N2 C011 C38 0.1(4) . . . . ?
C6 C7 C8 C38 -0.1(4) . . . . ?
C6 C7 C8 C27 179.0(3) . . . . ?
C6 C5 C4 C3 178.2(3) . . . . ?
C8 C7 C6 N2 2.3(4) . . . . ?
C8 C7 C6 C5 -177.2(3) . . . . ?
C8 C27 C32 C31 -179.1(4) . . . . ?
C8 C27 C28 C29 178.5(6) . . . . ?
C01H C012 C013 O009 177.3(3) . . . . ?
C01H C012 C013 C023 -3.3(5) . . . . ?
C01I N00D C024 C022 1.1(5) . . . . ?
C01I C01Z C02B C01P -179.3(3) . . . . ?
C01J C01B C01N N00J 178.1(3) . . . . ?
C01J C01B C01N C01X -1.5(5) . . . . ?
C01J C01R C027 C01U 0.7(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C1 N1 C5 C6 -178.2(3) . . . . ?
C1 N1 C5 C4 0.8(4) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C01N N00J C01Z C01I -178.1(3) . . . . ?
C01N N00J C01Z C02B 0.7(5) . . . . ?
C01N C01B C01J C01R 179.9(3) . . . . ?
C01P C028 C02G C02Q 179.6(4) . . . . ?
C01P C028 C02H C02O 180.0(3) . . . . ?
C38 C011 C10 N3 -179.7(3) . . . . ?
C38 C011 C10 C11 0.1(6) . . . . ?
C38 C8 C27 C32 -20.4(5) . . . . ?
C38 C8 C27 C28 160.8(4) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
C01U N00I C01B C01J -0.3(4) . . . . ?
C01U N00I C01B C01N -179.7(3) . . . . ?
C19 N5 C18 C17 -1.0(5) . . . . ?
C19 N5 C18 C33 178.6(3) . . . . ?
C19 C20 C16 C15 -179.3(3) . . . . ?
C19 C20 C16 C17 -0.5(5) . . . . ?
C19 C20 C34 O3 122.0(3) . . . . ?
C14 N3 C10 C011 -179.7(3) . . . . ?
C14 N3 C10 C11 0.5(5) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C01X C01P C028 C02G 159.7(3) . . . . ?
C01X C01P C028 C02H -19.9(5) . . . . ?
C01X C01P C02B C01Z -2.5(5) . . . . ?
C01Z N00J C01N C01B 177.4(3) . . . . ?
C01Z N00J C01N C01X -3.0(4) . . . . ?
C01Z C01I C02M C02I 179.8(3) . . . . ?
C27 C8 C38 C011 178.8(3) . . . . ?
C27 C32 C31 C30 0.9(7) . . . . ?
C27 C28 C29 C30 0.2(11) . . . . ?
C022 C02I C02M C01I 0.2(6) . . . . ?
C023 C01Y C02D C01H -1.3(6) . . . . ?
C024 N00D C01I C01Z 179.4(3) . . . . ?
C024 N00D C01I C02M -1.2(5) . . . . ?
C024 C022 C02I C02M -0.3(6) . . . . ?
C3 C2 C1 N1 0.1(5) . . . . ?
C028 C01P C01X C01N -179.9(3) . . . . ?
C028 C01P C02B C01Z 177.7(3) . . . . ?
C028 C02G C02Q C02P 0.0(6) . . . . ?
C028 C02H C02O C02P 0.9(6) . . . . ?
C02B C01P C01X C01N 0.2(4) . . . . ?
C02B C01P C028 C02G -20.4(5) . . . . ?
C02B C01P C028 C02H 159.9(3) . . . . ?
C34 C20 C16 C15 0.3(5) . . . . ?
C34 C20 C16 C17 179.0(3) . . . . ?
C34 C20 C19 N5 -178.7(3) . . . . ?
C02D C01Y C023 C013 0.0(6) . . . . ?
C02G C028 C02H C02O 0.3(5) . . . . ?
C02H C028 C02G C02Q -0.7(6) . . . . ?
C02H C02O C02P C02Q -1.6(6) . . . . ?
C02I C022 C024 N00D -0.4(5) . . . . ?
C02M C01I C01Z N00J -175.9(3) . . . . ?
C02M C01I C01Z C02B 5.4(6) . . . . ?
C02O C02P C02Q C02G 1.1(6) . . . . ?
C32 C27 C28 C29 -0.3(9) . . . . ?
C31 C30 C29 C28 0.5(10) . . . . ?
C28 C27 C32 C31 -0.2(7) . . . . ?
C29 C30 C31 C32 -1.0(8) . . . . ?

_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 0.000 0.500 98.9 29.2 '2 water'
2 0.000 0.500 0.000 313.6 148.0 '4 Ethanol,2 water'
3 0.167 0.392 0.676 11.1 0.0 ?
4 0.174 0.610 0.778 7.2 0.5 ?
5 0.500 0.000 0.500 313.6 148.0 '4 Ethanol,2 water'
6 0.326 0.110 0.722 7.2 0.5 ?
7 0.333 0.892 0.824 11.1 0.0 ?
8 0.500 0.500 0.000 98.9 29.1 '2 water'
9 0.667 0.108 0.176 11.1 0.0 ?
10 0.674 0.890 0.278 7.2 0.5 ?
11 0.826 0.390 0.222 7.2 0.5 ?
12 0.833 0.608 0.324 11.1 0.0 ?

_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
;
####################################################################### 
# 
# 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_SS
_database_code_depnum_ccdc_archive 'CCDC 2293665'
loop_
_audit_author_name
_audit_author_address
'Dr. Samya Banerjee'
;Indian Institute of Technology (BHU)
India
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C34 H24 Co N4 O2, Cl O4, C2 H3 N'
_chemical_formula_sum            'C36 H27 Cl Co N5 O6'
_chemical_formula_weight         720.031
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           ' C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2

_symmetry_Int_Tables_number      9
_cell_length_a                   14.9257(11)
_cell_length_b                   25.670(2)
_cell_length_c                   9.3216(7)
_cell_angle_alpha                90
_cell_angle_beta                 121.295(2)
_cell_angle_gamma                90
_cell_volume                     3051.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0948 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8608.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1482.997
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 2.00 -4.00 0.0620
-6.00 2.00 1.00 0.0650
1.00 -5.00 1.00 0.1630
0.00 4.00 -1.00 0.0230
-1.00 -9.00 -2.00 0.0820
3.00 3.00 -1.00 0.0590
3.00 7.00 0.00 0.0890
0.00 -4.00 1.00 0.1350
-5.00 -5.00 2.00 0.1080
-3.00 -1.00 2.00 0.1360
-3.00 5.00 1.00 0.0530
3.00 1.00 -2.00 0.0500
0.00 2.00 1.00 0.1080

_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.9967
_diffrn_reflns_Laue_measured_fraction_max 0.9967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19094
_diffrn_reflns_point_group_measured_fraction_full 0.9439
_diffrn_reflns_point_group_measured_fraction_max 0.9439
_diffrn_reflns_theta_full        24.9999
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.891
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              30
_reflns_limit_k_min              -30
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                4929
_reflns_number_total             5081
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9232
_refine_diff_density_min         -0.4627
_refine_diff_density_rms         0.0725
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.121(5)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.7038
_refine_ls_goodness_of_fit_ref   1.0418
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.0124
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+15.7998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0995
_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
2. Restrained distances
 C017-C011 \\sim C01D-C00I \\sim C01B-C00O
 with sigma of 0.001
 C019-C012 \\sim C019-C00M \\sim C00W-C00M \\sim C00W-C00E \\sim C010-C00E
\\sim C012-C010
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Co01) \\sim Ueq, Uanis(O005) \\sim Ueq, Uanis(N007) \\sim Ueq,
Uanis(N008) \\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00A) \\sim Ueq,
Uanis(O00B) \\sim Ueq, Uanis(N00C) \\sim Ueq, Uanis(N00D) \\sim Ueq,
Uanis(C00E) \\sim Ueq, Uanis(C00G) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00J) \\sim Ueq, Uanis(C00K) \\sim Ueq, Uanis(C00L) \\sim Ueq,
Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00S) \\sim Ueq,
Uanis(C00T) \\sim Ueq, Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00W) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C013) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C00I) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C016) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(O00F) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0
Uanis(C00X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O003) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(O005) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O005) = Uanis(C00O)
4.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C011(H011), C014(H014), C015(H015),
 C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D)
4.b Idealised Me refined as rotating group:
 C00X(H00a,H00b,H00c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co01 Co 0.50152(5) 0.159934(13) 0.55034(6) 0.01577(11) Uani 1.000000 . U
Cl02 Cl 0.50071(11) 0.66888(2) 0.55027(14) 0.01434(15) Uani 1.000000 . .
O003 O 0.5330(3) 0.63692(18) 0.6965(4) 0.0226(10) Uani 1.000000 . U
O004 O 0.5880(3) 0.70226(17) 0.5792(5) 0.0266(11) Uani 1.000000 . .
O005 O 0.6015(3) 0.16259(17) 0.4818(4) 0.0254(8) Uani 1.000000 . U
O006 O 0.4155(3) 0.70086(17) 0.5244(4) 0.0230(10) Uani 1.000000 . .
N007 N 0.6170(3) 0.17005(19) 0.7809(5) 0.0139(10) Uani 1.000000 . U
N008 N 0.5049(4) 0.23218(8) 0.5496(6) 0.0114(5) Uani 1.000000 . U
C009 C 0.5704(4) 0.2578(2) 0.6886(7) 0.0138(11) Uani 1.000000 . U
C00A C 0.6404(4) 0.2206(2) 0.8258(6) 0.0155(12) Uani 1.000000 . U
O00B O 0.4037(3) 0.16054(18) 0.6177(5) 0.0338(11) Uani 1.000000 . U
N00C N 0.3879(3) 0.1695(2) 0.3211(5) 0.0165(11) Uani 1.000000 . U
N00D N 0.5253(2) 0.08716(12) 0.5354(4) 0.0183(7) Uani 1.000000 . U
C00E C 0.2831(4) 0.1171(2) 0.6656(7) 0.0195(13) Uani 1.000000 D U
H00E H 0.2594(4) 0.1496(2) 0.6822(7) 0.0234(16) Uiso 1.000000 R .
O00F O 0.4682(3) 0.63594(17) 0.4063(4) 0.0226(9) Uani 1.000000 . U
C00G C 0.3278(4) 0.1323(3) 0.2102(7) 0.0235(14) Uani 1.000000 . U
H00G H 0.3416(4) 0.0967(3) 0.2417(7) 0.0282(16) Uiso 1.000000 R .
C00H C 0.5595(5) 0.4249(2) 0.7016(7) 0.0178(13) Uani 1.000000 . U
H00H H 0.6000(5) 0.4067(2) 0.8047(7) 0.0214(16) Uiso 1.000000 R .
C00I C 0.7603(4) 0.07033(17) 0.4195(7) 0.0179(14) Uani 1.000000 D U
H00I H 0.8124(4) 0.07094(17) 0.3900(7) 0.0215(16) Uiso 1.000000 R .
C00J C 0.7226(4) 0.2350(2) 0.9794(6) 0.0158(12) Uani 1.000000 . U
H00J H 0.7391(4) 0.2707(2) 1.0061(6) 0.0190(14) Uiso 1.000000 R .
C00K C 0.5584(4) 0.4796(2) 0.6978(6) 0.0168(13) Uani 1.000000 . U
H00K H 0.5998(4) 0.4981(2) 0.7998(6) 0.0202(15) Uiso 1.000000 R .
C00L C 0.7809(4) 0.1973(2) 1.0944(7) 0.0212(13) Uani 1.000000 . U
H00L H 0.8369(4) 0.2069(2) 1.2027(7) 0.0254(16) Uiso 1.000000 R .
C00M C 0.2778(4) 0.0225(2) 0.6590(7) 0.0257(15) Uani 1.000000 D U
H00M H 0.2506(4) -0.0084(2) 0.6780(7) 0.0309(18) Uiso 1.000000 R .
C00N C 0.5714(4) 0.3114(2) 0.6943(6) 0.0139(11) Uani 1.000000 . U
H00N H 0.6189(4) 0.3292(2) 0.7952(6) 0.0167(13) Uiso 1.000000 R .
C00O C 0.6407(4) 0.1188(2) 0.4715(7) 0.0254(8) Uani 1.000000 D U
C00P C 0.4290(4) 0.3114(2) 0.4064(6) 0.0150(11) Uani 1.000000 . U
H00P H 0.3790(4) 0.3292(2) 0.3075(6) 0.0180(13) Uiso 1.000000 R .
C00Q C 0.5013(6) 0.33966(10) 0.5494(9) 0.0135(5) Uani 1.000000 . U
N00R N 1.0022(6) 0.57859(10) 0.0485(8) 0.0361(7) Uani 1.000000 . .
C00S C 0.5003(6) 0.50688(11) 0.5535(9) 0.0192(6) Uani 1.000000 . U
H00S H 0.4992(6) 0.54387(11) 0.5551(9) 0.0231(7) Uiso 1.000000 R .
C00T C 0.4994(6) 0.39727(10) 0.5496(8) 0.0146(5) Uani 1.000000 . U
C00U C 0.7578(5) 0.1440(2) 1.0520(7) 0.0198(12) Uani 1.000000 . U
H00U H 0.7986(5) 0.1171(2) 1.1279(7) 0.0238(15) Uiso 1.000000 R .
C00V C 0.4745(3) 0.05060(16) 0.5596(5) 0.0227(8) Uani 1.000000 . U
H00V H 0.4894(3) 0.01520(16) 0.5504(5) 0.0273(10) Uiso 1.000000 R .
C00W C 0.2407(4) 0.06989(18) 0.6792(7) 0.0190(14) Uani 1.000000 D U
H00W H 0.1859(4) 0.07034(18) 0.7026(7) 0.0228(17) Uiso 1.000000 R .
C00X C 0.9966(6) 0.67929(12) 0.0452(8) 0.0259(7) Uani 1.000000 . U
H00a H 1.022(4) 0.69284(13) -0.025(5) 0.0389(10) Uiso 1.000000 GR .
H00b H 0.9241(8) 0.69077(12) -0.000(6) 0.0389(10) Uiso 1.000000 GR .
H00c H 1.041(3) 0.69241(13) 0.1601(11) 0.0389(10) Uiso 1.000000 GR .
C00Y C 0.2786(4) 0.2355(2) 0.1189(6) 0.0150(12) Uani 1.000000 . U
H00Y H 0.2626(4) 0.2711(2) 0.0896(6) 0.0180(14) Uiso 1.000000 R .
C00Z C 1.0004(6) 0.62260(12) 0.0466(9) 0.0219(7) Uani 1.000000 . .
C010 C 0.3619(4) 0.1143(2) 0.6264(7) 0.0250(11) Uani 1.000000 D U
C011 C 0.6421(4) 0.02597(17) 0.4811(6) 0.0307(14) Uani 1.000000 D U
H011 H 0.6114(4) -0.00482(17) 0.4933(6) 0.0368(16) Uiso 1.000000 R .
C012 C 0.3961(4) 0.06270(17) 0.6003(6) 0.0213(11) Uani 1.000000 D U
C013 C 0.3619(4) 0.2210(2) 0.2772(6) 0.0098(11) Uani 1.000000 . U
C014 C 0.2191(4) 0.1959(2) 0.0039(6) 0.0163(12) Uani 1.000000 . U
H014 H 0.1613(4) 0.2042(2) -0.1042(6) 0.0195(15) Uiso 1.000000 R .
C015 C 0.6726(4) 0.1334(2) 0.8941(6) 0.0155(12) Uani 1.000000 . U
H015 H 0.6526(4) 0.0980(2) 0.8647(6) 0.0186(14) Uiso 1.000000 R .
C016 C 0.2465(5) 0.1454(2) 0.0517(7) 0.0201(12) Uani 1.000000 . U
H016 H 0.2085(5) 0.1184(2) -0.0263(7) 0.0242(15) Uiso 1.000000 R .
C017 C 0.6058(4) 0.07502(17) 0.4966(6) 0.0261(12) Uani 1.000000 D U
C018 C 0.4309(4) 0.2572(2) 0.4098(6) 0.0103(11) Uani 1.000000 . U
C019 C 0.3485(4) 0.01794(19) 0.6151(6) 0.0248(12) Uani 1.000000 D U
H019 H 0.3667(4) -0.01543(19) 0.5939(6) 0.0298(14) Uiso 1.000000 R .
C01A C 0.4413(5) 0.4794(3) 0.4003(7) 0.0262(15) Uani 1.000000 . U
H01A H 0.4012(5) 0.4977(3) 0.2974(7) 0.0314(18) Uiso 1.000000 R .
C01B C 0.7206(4) 0.1157(2) 0.4345(7) 0.0221(14) Uani 1.000000 D U
H01B H 0.7481(4) 0.1473(2) 0.4193(7) 0.0265(17) Uiso 1.000000 R .
C01C C 0.4429(5) 0.4262(2) 0.4029(7) 0.0196(13) Uani 1.000000 . U
H01C H 0.4035(5) 0.4080(2) 0.2995(7) 0.0235(16) Uiso 1.000000 R .
C01D C 0.7268(5) 0.0220(2) 0.4463(7) 0.0279(16) Uani 1.000000 D U
H01D H 0.7566(5) -0.0103(2) 0.4422(7) 0.0335(19) Uiso 1.000000 R .


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
Co01 O005 1.905(4) . ?
Co01 N007 1.952(4) . ?
Co01 N008 1.855(2) . ?
Co01 O00B 1.865(5) . ?
Co01 N00C 1.933(4) . ?
Co01 N00D 1.920(3) . ?
Cl02 O003 1.443(4) . ?
Cl02 O004 1.462(4) . ?
Cl02 O006 1.425(4) . ?
Cl02 O00F 1.440(4) . ?
O005 C00O 1.293(7) . ?
N007 C00A 1.353(7) . ?
N007 C015 1.333(7) . ?
N008 C009 1.323(7) . ?
N008 C018 1.355(7) . ?
C009 C00A 1.500(7) . ?
C009 C00N 1.379(8) . ?
C00A C00J 1.366(8) . ?
O00B C010 1.363(7) . ?
N00C C00G 1.350(8) . ?
N00C C013 1.379(7) . ?
N00D C00V 1.298(4) . ?
N00D C017 1.458(5) . ?
C00E H00E 0.9500 . ?
C00E C00W 1.402(7) . ?
C00E C010 1.404(5) . ?
C00G H00G 0.9500 . ?
C00G C016 1.381(8) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.405(8) . ?
C00H C00T 1.412(8) . ?
C00I H00I 0.9500 . ?
C00I C01B 1.347(8) . ?
C00I C01D 1.4071(14) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.368(8) . ?
C00K H00K 0.9500 . ?
C00K C00S 1.357(8) . ?
C00L H00L 0.9500 . ?
C00L C00U 1.415(8) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.388(5) . ?
C00M C019 1.320(7) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.406(8) . ?
C00O C017 1.309(8) . ?
C00O C01B 1.4065(14) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.404(8) . ?
C00P C018 1.391(8) . ?
C00Q C00T 1.479(3) . ?
N00R C00Z 1.130(4) . ?
C00S H00S 0.9500 . ?
C00S C01A 1.416(8) . ?
C00T C01C 1.390(8) . ?
C00U H00U 0.9500 . ?
C00U C015 1.384(8) . ?
C00V H00V 0.9500 . ?
C00V C012 1.438(6) . ?
C00W H00W 0.9500 . ?
C00X H00a 0.9800 . ?
C00X H00b 0.9800 . ?
C00X H00c 0.9800 . ?
C00X C00Z 1.456(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C013 1.398(7) . ?
C00Y C014 1.408(8) . ?
C010 C012 1.484(6) . ?
C011 H011 0.9500 . ?
C011 C017 1.4078(14) . ?
C011 C01D 1.462(8) . ?
C012 C019 1.396(6) . ?
C013 C018 1.459(7) . ?
C014 H014 0.9500 . ?
C014 C016 1.362(8) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01C 1.367(9) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N007 Co01 O005 88.11(17) . . ?
N008 Co01 O005 86.3(2) . . ?
N008 Co01 N007 82.0(2) . . ?
O00B Co01 O005 177.48(10) . . ?
O00B Co01 N007 91.51(18) . . ?
O00B Co01 N008 91.2(2) . . ?
N00C Co01 O005 90.84(17) . . ?
N00C Co01 N007 165.02(9) . . ?
N00C Co01 N008 83.0(2) . . ?
N00C Co01 O00B 88.88(18) . . ?
N00D Co01 O005 78.71(16) . . ?
N00D Co01 N007 96.81(17) . . ?
N00D Co01 N008 165.01(19) . . ?
N00D Co01 O00B 103.82(16) . . ?
N00D Co01 N00C 97.64(17) . . ?
O004 Cl02 O003 109.3(2) . . ?
O006 Cl02 O003 108.5(2) . . ?
O006 Cl02 O004 108.95(12) . . ?
O00F Cl02 O003 109.38(12) . . ?
O00F Cl02 O004 110.7(3) . . ?
O00F Cl02 O006 110.0(2) . . ?
C00O O005 Co01 117.2(4) . . ?
C00A N007 Co01 114.0(3) . . ?
C015 N007 Co01 127.4(4) . . ?
C015 N007 C00A 118.6(5) . . ?
C009 N008 Co01 120.0(4) . . ?
C018 N008 Co01 117.9(4) . . ?
C018 N008 C009 121.7(2) . . ?
C00A C009 N008 110.7(5) . . ?
C00N C009 N008 121.5(5) . . ?
C00N C009 C00A 127.9(5) . . ?
C009 C00A N007 113.1(4) . . ?
C00J C00A N007 122.0(5) . . ?
C00J C00A C009 124.8(5) . . ?
C010 O00B Co01 118.4(4) . . ?
C00G N00C Co01 127.5(4) . . ?
C013 N00C Co01 113.6(3) . . ?
C013 N00C C00G 118.6(5) . . ?
C00V N00D Co01 123.0(2) . . ?
C017 N00D Co01 115.7(3) . . ?
C017 N00D C00V 121.3(3) . . ?
C00W C00E H00E 121.4(3) . . ?
C010 C00E H00E 121.4(3) . . ?
C010 C00E C00W 117.3(5) . . ?
H00G C00G N00C 119.6(3) . . ?
C016 C00G N00C 120.8(6) . . ?
C016 C00G H00G 119.6(4) . . ?
C00K C00H H00H 120.5(3) . . ?
C00T C00H H00H 120.5(3) . . ?
C00T C00H C00K 118.9(5) . . ?
C01B C00I H00I 119.0(3) . . ?
C01D C00I H00I 119.0(4) . . ?
C01D C00I C01B 121.9(6) . . ?
H00J C00J C00A 120.3(3) . . ?
C00L C00J C00A 119.4(6) . . ?
C00L C00J H00J 120.3(4) . . ?
H00K C00K C00H 118.9(3) . . ?
C00S C00K C00H 122.3(5) . . ?
C00S C00K H00K 118.9(3) . . ?
H00L C00L C00J 120.0(4) . . ?
C00U C00L C00J 120.0(5) . . ?
C00U C00L H00L 120.0(3) . . ?
C00W C00M H00M 118.0(4) . . ?
C019 C00M H00M 118.0(3) . . ?
C019 C00M C00W 124.0(6) . . ?
H00N C00N C009 120.3(3) . . ?
C00Q C00N C009 119.3(5) . . ?
C00Q C00N H00N 120.3(3) . . ?
C017 C00O O005 119.7(4) . . ?
C01B C00O O005 122.8(5) . . ?
C01B C00O C017 117.5(5) . . ?
C00Q C00P H00P 120.0(3) . . ?
C018 C00P H00P 120.0(3) . . ?
C018 C00P C00Q 119.9(5) . . ?
C00P C00Q C00N 117.8(2) . . ?
C00T C00Q C00N 121.3(6) . . ?
C00T C00Q C00P 120.8(6) . . ?
H00S C00S C00K 120.5(3) . . ?
C01A C00S C00K 119.0(3) . . ?
C01A C00S H00S 120.5(3) . . ?
C00Q C00T C00H 120.0(6) . . ?
C01C C00T C00H 117.6(2) . . ?
C01C C00T C00Q 122.3(6) . . ?
H00U C00U C00L 121.8(3) . . ?
C015 C00U C00L 116.4(5) . . ?
C015 C00U H00U 121.8(3) . . ?
H00V C00V N00D 119.4(2) . . ?
C012 C00V N00D 121.2(4) . . ?
C012 C00V H00V 119.4(2) . . ?
C00M C00W C00E 120.9(6) . . ?
H00W C00W C00E 119.5(3) . . ?
H00W C00W C00M 119.5(4) . . ?
H00b C00X H00a 109.5 . . ?
H00c C00X H00a 109.5 . . ?
H00c C00X H00b 109.5 . . ?
C00Z C00X H00a 109.5 . . ?
C00Z C00X H00b 109.5 . . ?
C00Z C00X H00c 109.5 . . ?
C013 C00Y H00Y 120.8(3) . . ?
C014 C00Y H00Y 120.8(3) . . ?
C014 C00Y C013 118.4(5) . . ?
C00X C00Z N00R 178.8(9) . . ?
C00E C010 O00B 116.3(5) . . ?
C012 C010 O00B 124.1(4) . . ?
C012 C010 C00E 119.6(5) . . ?
C017 C011 H011 119.7(3) . . ?
C01D C011 H011 119.7(3) . . ?
C01D C011 C017 120.5(5) . . ?
C010 C012 C00V 129.2(4) . . ?
C019 C012 C00V 112.0(4) . . ?
C019 C012 C010 118.8(4) . . ?
C00Y C013 N00C 121.8(5) . . ?
C018 C013 N00C 113.1(4) . . ?
C018 C013 C00Y 125.1(5) . . ?
H014 C014 C00Y 120.9(3) . . ?
C016 C014 C00Y 118.3(5) . . ?
C016 C014 H014 120.9(3) . . ?
C00U C015 N007 123.5(5) . . ?
H015 C015 N007 118.2(3) . . ?
H015 C015 C00U 118.2(3) . . ?
C014 C016 C00G 122.0(6) . . ?
H016 C016 C00G 119.0(4) . . ?
H016 C016 C014 119.0(3) . . ?
C00O C017 N00D 108.4(4) . . ?
C011 C017 N00D 128.9(5) . . ?
C011 C017 C00O 122.7(5) . . ?
C00P C018 N008 119.5(4) . . ?
C013 C018 N008 112.1(4) . . ?
C013 C018 C00P 128.3(5) . . ?
C012 C019 C00M 119.2(5) . . ?
H019 C019 C00M 120.4(3) . . ?
H019 C019 C012 120.4(3) . . ?
H01A C01A C00S 120.5(3) . . ?
C01C C01A C00S 119.0(5) . . ?
C01C C01A H01A 120.5(3) . . ?
C00O C01B C00I 123.3(6) . . ?
H01B C01B C00I 118.4(3) . . ?
H01B C01B C00O 118.4(4) . . ?
C01A C01C C00T 123.1(5) . . ?
H01C C01C C00T 118.4(3) . . ?
H01C C01C C01A 118.4(3) . . ?
C011 C01D C00I 113.9(5) . . ?
H01D C01D C00I 123.0(4) . . ?
H01D C01D C011 123.0(3) . . ?

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
Co01 O005 C00O C017 4.7(4) . . . . ?
Co01 O005 C00O C01B -175.2(4) . . . . ?
Co01 N007 C00A C009 1.2(4) . . . . ?
Co01 N007 C00A C00J -176.4(4) . . . . ?
Co01 N007 C015 C00U 175.8(5) . . . . ?
Co01 N008 C009 C00A 5.0(4) . . . . ?
Co01 N008 C009 C00N -176.9(4) . . . . ?
Co01 N008 C018 C00P 178.1(4) . . . . ?
Co01 N008 C018 C013 -2.5(4) . . . . ?
Co01 O00B C010 C00E -175.5(4) . . . . ?
Co01 O00B C010 C012 5.7(4) . . . . ?
Co01 N00C C00G C016 177.6(5) . . . . ?
Co01 N00C C013 C00Y -177.2(4) . . . . ?
Co01 N00C C013 C018 4.2(4) . . . . ?
Co01 N00D C00V C012 -0.1(3) . . . . ?
Co01 N00D C017 C00O -3.3(3) . . . . ?
Co01 N00D C017 C011 178.5(3) . . . . ?
O005 C00O C017 N00D -0.8(5) . . . . ?
O005 C00O C017 C011 177.5(5) . . . . ?
O005 C00O C01B C00I -178.3(5) . . . . ?
N007 C00A C009 N008 -3.8(5) . . . . ?
N007 C00A C009 C00N 178.2(5) . . . . ?
N007 C00A C00J C00L -2.7(6) . . . . ?
N007 C015 C00U C00L 3.7(6) . . . . ?
N008 C009 C00A C00J 173.7(5) . . . . ?
N008 C009 C00N C00Q -0.0(7) . . . . ?
N008 C018 C00P C00Q -2.2(7) . . . . ?
N008 C018 C013 N00C -1.3(5) . . . . ?
N008 C018 C013 C00Y -179.8(5) . . . . ?
C009 C00A C00J C00L -179.9(6) . . . . ?
C009 C00N C00Q C00P 3.3(4) . . . . ?
C009 C00N C00Q C00T 179.9(6) . . . . ?
C00A C00J C00L C00U 1.9(6) . . . . ?
O00B C010 C00E C00W -178.5(5) . . . . ?
O00B C010 C012 C00V -1.2(7) . . . . ?
O00B C010 C012 C019 179.0(5) . . . . ?
N00C C00G C016 C014 -4.2(6) . . . . ?
N00C C013 C00Y C014 1.4(5) . . . . ?
N00C C013 C018 C00P 178.1(4) . . . . ?
N00D C00V C012 C010 -2.1(5) . . . . ?
N00D C00V C012 C019 177.8(4) . . . . ?
N00D C017 C00O C01B 179.1(4) . . . . ?
N00D C017 C011 C01D -178.0(5) . . . . ?
C00E C00W C00M C019 -4.8(7) . . . . ?
C00E C010 C012 C00V -180.0(4) . . . . ?
C00E C010 C012 C019 0.1(6) . . . . ?
C00G C016 C014 C00Y 2.3(7) . . . . ?
C00H C00K C00S C01A -2.2(5) . . . . ?
C00H C00T C00Q C00N -7.7(8) . . . . ?
C00H C00T C00Q C00P 168.9(6) . . . . ?
C00H C00T C01C C01A -1.5(8) . . . . ?
C00I C01B C00O C017 1.8(7) . . . . ?
C00I C01D C011 C017 -4.2(6) . . . . ?
C00J C00L C00U C015 -2.3(6) . . . . ?
C00K C00S C01A C01C 1.4(8) . . . . ?
C00M C019 C012 C00V 177.2(5) . . . . ?
C00M C019 C012 C010 -2.9(6) . . . . ?
C00N C00Q C00P C018 -2.2(8) . . . . ?
C00N C00Q C00T C01C 169.8(7) . . . . ?
C00O C017 C011 C01D 4.1(6) . . . . ?
C00P C00Q C00T C01C -13.6(9) . . . . ?
C00P C018 C013 C00Y -0.5(7) . . . . ?
C00Q C00T C01C C01A -179.1(7) . . . . ?
C00S C01A C01C C00T 0.5(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C00W C00E 1 2
C00W C00M 1 2
C010 C00E 1 2
C012 C010 1 2
C017 C011 1 1
C019 C00M 1 2
C019 C012 1 2
C01B C00O 1 1
C01D C00I 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0010 1.4071 0.0005 0.0007
2 0.0100 1.3990 0.0476 0.0851

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Co01 0.0010
O003 0.0010
O005 0.0100
O005 0.0010
N007 0.0010
N008 0.0010
C009 0.0010
C00A 0.0010
O00B 0.0010
N00C 0.0010
N00D 0.0010
C00E 0.0010
O00F 0.0020
C00G 0.0010
C00H 0.0010
C00I 0.0010
C00J 0.0010
C00K 0.0010
C00L 0.0010
C00M 0.0010
C00N 0.0010
C00P 0.0010
C00Q 0.0010
C00S 0.0010
C00T 0.0010
C00U 0.0010
C00V 0.0010
C00W 0.0010
C00X 0.0010
C00Y 0.0010
C010 0.0010
C011 0.0010
C012 0.0010
C013 0.0010
C014 0.0010
C015 0.0010
C016 0.0010
C017 0.0010
C018 0.0010
C019 0.0010
C01A 0.0010
C01B 0.0010
C01C 0.0010
C01D 0.0010

