# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_Co1
_database_code_depnum_ccdc_archive 'CCDC 1976352'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H79 Cl2 Co N3'
_chemical_formula_sum            'C86 H79 Cl2 Co N3'
_chemical_formula_weight         1284.35
_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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5553(5)
_cell_length_b                   28.1801(8)
_cell_length_c                   19.0752(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.067(3)
_cell_angle_gamma                90
_cell_volume                     7651.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14774
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.5900
_cell_measurement_theta_min      1.7450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2708
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         1.603
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_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                7507
_reflns_number_total             13793
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Bourhis et al., 2015)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         13793
_refine_ls_number_restraints     571
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1307
_refine_ls_restrained_S_all      1.049
_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)+(0.1594P)²+19.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3244
_refine_ls_wR_factor_ref         0.3715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45 = C46-C47 = C47-C48 = C49A-C48 = C49A-C45
 1.54 with sigma of 0.01
 C49-C45 = C46A-C45 = C46A-C47A = C47A-C48A = C49-C48A
 1.54 with sigma of 0.01
 C81A-C76 = C80A-C81A = C79A-C80A = C79A-C78A = C77A-C78A = C77A-C76
 1.39 with sigma of 0.01
 C26A-C19 = C26-C19
 1.54 with sigma of 0.01
 C31-C26 = C31-C30 = C31A-C30A = C31A-C26A = C27A-C26A = C27-C26 = C28-C27 =
 C28A-C27A = C29A-C28A = C30A-C29A = C30-C29 = C29-C28
 1.39 with sigma of 0.01
3. Rigid bond restraints
 C78, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C45 \\sim C48 \\sim C47 \\sim C49A \\sim C46 \\sim C46A \\sim C49 \\sim C47A
\\sim C48A: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C77 \\sim C80 \\sim C81 \\sim C79 \\sim C78 \\sim C81A \\sim C80A \\sim C79A
\\sim C78A \\sim C77A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C31 \\sim C28 \\sim C29 \\sim C30 \\sim C31A \\sim C30A \\sim C29A \\sim C27
\\sim C28A \\sim C27A \\sim C26A \\sim C26: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C45) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49A)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C77) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C81A) \\sim Ueq, Uanis(C80A) \\sim Ueq,
Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C77A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Others
 Sof(H45a)=Sof(C46A)=Sof(H46c)=Sof(H46d)=Sof(C49)=Sof(H49c)=Sof(H49d)=
 Sof(C47A)=Sof(H47c)=Sof(H47d)=Sof(C48A)=Sof(H48c)=Sof(H48d)=Sof(C81A)=
 Sof(H81A)=Sof(C80A)=Sof(H80A)=Sof(C79A)=Sof(H79A)=Sof(C78A)=Sof(H78A)=
 Sof(C77A)=Sof(H77A)=1-FVAR(1)
 Sof(H45)=Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(C77)=Sof(H77)=Sof(C80)=Sof(H80)=
 Sof(C81)=Sof(H81)=Sof(C47)=Sof(H47a)=Sof(H47b)=Sof(C79)=Sof(H79)=Sof(C49A)=
 Sof(H49a)=Sof(H49b)=Sof(C78)=Sof(H78)=Sof(C46)=Sof(H46a)=Sof(H46b)=FVAR(1)
 Sof(H19a)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=1-FVAR(2)
 Sof(H19)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C31)=Sof(H31)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C56(H56), C69(H69), C19(H19), C19(H19a), C45(H45), C45(H45a),
 C82(H82)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C86(H86a,H86b), C83(H83a,H83b), C48(H48a,H48b), C7(H7a,H7b),
 C9(H9a,H9b), C84(H84a,H84b), C8(H8a,H8b), C47(H47a,H47b), C85(H85a,H85b),
 C49A(H49a,H49b), C46(H46a,H46b), C46A(H46c,H46d), C49(H49c,H49d), C47A(H47c,
 H47d), C48A(H48c,H48d)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C34(H34), C15(H15), C38(H38), C54(H54), C40(H40), C35(H35), C52(H52),
 C5(H5), C17(H17), C36(H36), C62(H62), C58(H58), C44(H44), C41(H41), C37(H37),
 C42(H42), C68(H68), C75(H75), C25(H25), C43(H43), C67(H67), C61(H61), C64(H64),
  C60(H60), C59(H59), C71(H71), C74(H74), C65(H65), C66(H66), C72(H72),
 C73(H73), C24(H24), C21(H21), C22(H22), C27(H27), C23(H23), C31(H31), C77(H77),
  C80(H80), C81(H81), C79(H79), C28(H28), C29(H29), C30(H30), C78(H78),
 C81A(H81A), C80A(H80A), C79A(H79A), C78A(H78A), C77A(H77A), C31A(H31A),
 C30A(H30A), C29A(H29A), C28A(H28A), C27A(H27A)
6.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_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 0.70023(7) 0.70559(4) 0.23226(5) 0.0533(3) Uani 1 1 d . . . . .
Cl1 Cl 0.64711(17) 0.72383(8) 0.33200(11) 0.0720(6) Uani 1 1 d . . . . .
Cl2 Cl 0.78783(16) 0.63751(7) 0.24307(12) 0.0728(6) Uani 1 1 d . . . . .
N3 N 0.5735(4) 0.6745(2) 0.1673(4) 0.0565(16) Uani 1 1 d . . . . .
N1 N 0.8009(4) 0.7644(2) 0.2346(3) 0.0528(15) Uani 1 1 d . . . . .
N2 N 0.7093(4) 0.7169(2) 0.1274(3) 0.0535(15) Uani 1 1 d . . . . .
C14 C 0.8067(6) 0.8347(3) 0.3116(4) 0.0546(19) Uani 1 1 d . . . . .
C33 C 0.9152(6) 0.9030(3) 0.5173(4) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.8248(6) 0.7730(3) 0.1771(4) 0.0575(19) Uani 1 1 d . . . . .
C13 C 0.8399(6) 0.7902(3) 0.2994(4) 0.058(2) Uani 1 1 d . . . . .
C11 C 0.5751(6) 0.6677(3) 0.1004(4) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.6524(6) 0.6918(3) 0.0754(4) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.7759(6) 0.7435(3) 0.1116(4) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.7964(6) 0.7458(3) 0.0453(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.845368 0.764431 0.036434 0.079 Uiso 1 1 calc R . . . .
C34 C 0.9158(6) 0.9487(3) 0.4886(5) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.951685 0.955450 0.454903 0.076 Uiso 1 1 calc R . . . .
C6 C 0.6667(6) 0.6928(3) 0.0040(4) 0.063(2) Uani 1 1 d . . . . .
C70 C 0.2023(6) 0.5907(3) 0.2672(5) 0.066(2) Uani 1 1 d . . . . .
C55 C 0.4319(6) 0.6928(3) 0.2098(4) 0.0547(19) Uani 1 1 d . . . . .
C32 C 0.9703(6) 0.8635(3) 0.4928(4) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.978639 0.839721 0.531182 0.076 Uiso 1 1 calc R . . . .
C16 C 0.9197(6) 0.8380(3) 0.4265(4) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.8485(6) 0.8579(3) 0.3756(4) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.827212 0.888077 0.384046 0.071 Uiso 1 1 calc R . . . .
C57 C 0.4029(7) 0.7402(3) 0.0956(5) 0.068(2) Uani 1 1 d . . . . .
C39 C 1.0697(7) 0.8775(3) 0.4865(5) 0.066(2) Uani 1 1 d . . . . .
C56 C 0.4382(6) 0.7423(3) 0.1770(4) 0.062(2) Uani 1 1 d . . . . .
H56 H 0.505377 0.749499 0.184580 0.075 Uiso 1 1 calc R . . . .
C50 C 0.4992(6) 0.6598(3) 0.2002(4) 0.064(2) Uani 1 1 d . . . . .
C38 C 0.8623(6) 0.8949(3) 0.5685(5) 0.068(2) Uani 1 1 d . . . . .
H38 H 0.862319 0.864771 0.588507 0.082 Uiso 1 1 calc R . . . .
C54 C 0.3628(6) 0.6793(3) 0.2449(4) 0.063(2) Uani 1 1 d . . . . .
H54 H 0.317104 0.701381 0.249924 0.075 Uiso 1 1 calc R . . . .
C69 C 0.2815(6) 0.6190(3) 0.3115(5) 0.068(2) Uani 1 1 d . . . . .
H69 H 0.253289 0.648568 0.324008 0.081 Uiso 1 1 calc R . . . .
C18 C 0.9130(6) 0.7686(3) 0.3500(5) 0.067(2) Uani 1 1 d . . . . .
C63 C 0.3943(6) 0.7837(3) 0.2093(5) 0.064(2) Uani 1 1 d . . . . .
C53 C 0.3581(6) 0.6334(3) 0.2737(5) 0.068(2) Uani 1 1 d . . . . .
C40 C 1.0919(7) 0.8863(3) 0.4207(5) 0.073(2) Uani 1 1 d . . . . .
H40 H 1.044742 0.883950 0.379576 0.087 Uiso 1 1 calc R . . . .
C35 C 0.8614(6) 0.9838(3) 0.5117(5) 0.075(2) Uani 1 1 d . . . . .
H35 H 0.861285 1.014218 0.492662 0.090 Uiso 1 1 calc R . . . .
C52 C 0.4259(7) 0.6017(3) 0.2632(5) 0.080(3) Uani 1 1 d . . . . .
H52 H 0.425406 0.571394 0.282568 0.097 Uiso 1 1 calc R . . . .
C5 C 0.7423(7) 0.7197(3) -0.0071(5) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.756349 0.719735 -0.052476 0.089 Uiso 1 1 calc R . . . .
C51 C 0.4965(6) 0.6126(3) 0.2245(5) 0.071(2) Uani 1 1 d . . . . .
C1 C 0.8928(7) 0.8115(3) 0.1638(5) 0.077(3) Uani 1 1 d . . . . .
H1A H 0.859798 0.834294 0.130460 0.115 Uiso 1 1 calc GR . . . .
H1B H 0.942162 0.797365 0.144421 0.115 Uiso 1 1 calc GR . . . .
H1C H 0.919399 0.827003 0.208233 0.115 Uiso 1 1 calc GR . . . .
C17 C 0.9491(6) 0.7930(3) 0.4120(4) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.995683 0.778505 0.446089 0.083 Uiso 1 1 calc R . . . .
C36 C 0.8091(6) 0.9750(3) 0.5606(5) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.772526 0.998819 0.574455 0.093 Uiso 1 1 calc R . . . .
C62 C 0.4561(6) 0.7614(3) 0.0498(5) 0.071(2) Uani 1 1 d . . . . .
H62 H 0.513357 0.775700 0.069390 0.086 Uiso 1 1 calc R . . . .
C58 C 0.3197(7) 0.7191(3) 0.0638(5) 0.075(3) Uani 1 1 d . . . . .
H58 H 0.285158 0.703781 0.092958 0.090 Uiso 1 1 calc R . . . .
C44 C 1.1391(7) 0.8833(3) 0.5473(5) 0.075(3) Uani 1 1 d . . . . .
H44 H 1.125618 0.878706 0.592391 0.090 Uiso 1 1 calc R . . . .
C41 C 1.1827(8) 0.8987(3) 0.4137(6) 0.087(3) Uani 1 1 d . . . . .
H41 H 1.195715 0.903819 0.368586 0.104 Uiso 1 1 calc R . . . .
C37 C 0.8102(7) 0.9300(4) 0.5901(5) 0.082(3) Uani 1 1 d . . . . .
H37 H 0.775345 0.923781 0.624749 0.099 Uiso 1 1 calc R . . . .
C20 C 1.0198(7) 0.7311(3) 0.2822(5) 0.073(3) Uani 1 1 d . . . . .
C42 C 1.2547(7) 0.9035(4) 0.4761(7) 0.092(3) Uani 1 1 d . . . . .
H42 H 1.315959 0.911273 0.473571 0.111 Uiso 1 1 calc R . . . .
C68 C 0.4175(7) 0.7911(3) 0.2812(5) 0.077(3) Uani 1 1 d . . . . .
H68 H 0.454049 0.768802 0.310486 0.093 Uiso 1 1 calc R . . . .
C10 C 0.5051(7) 0.6385(3) 0.0490(5) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.469303 0.659041 0.012415 0.090 Uiso 1 1 calc R . . . .
H10B H 0.461703 0.623646 0.074496 0.090 Uiso 1 1 calc R . . . .
C75 C 0.2135(7) 0.5561(3) 0.2181(5) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.273702 0.550083 0.210830 0.094 Uiso 1 1 calc R . . . .
C25 C 1.0858(7) 0.7682(4) 0.2935(6) 0.084(3) Uani 1 1 d . . . . .
H25 H 1.089418 0.787180 0.333828 0.101 Uiso 1 1 calc R . . . .
C43 C 1.2289(8) 0.8959(3) 0.5408(7) 0.091(3) Uani 1 1 d . . . . .
H43 H 1.274563 0.899454 0.582512 0.110 Uiso 1 1 calc R . . . .
C19 C 0.9544(6) 0.7223(3) 0.3314(4) 0.073(3) Uani 1 1 d D . . . .
H19 H 0.901761 0.704312 0.303269 0.087 Uiso 0.707(10) 1 calc R . P A 1
H19A H 0.903468 0.701542 0.307378 0.087 Uiso 0.293(10) 1 calc R . P A 2
C45 C 0.7307(6) 0.8596(3) 0.2565(5) 0.078(2) Uani 1 1 d D U . . .
H45 H 0.755905 0.859499 0.212742 0.093 Uiso 0.612(9) 1 calc R . P B 1
H45A H 0.712631 0.837585 0.216247 0.093 Uiso 0.388(9) 1 calc R . P B 2
C82 C 0.5622(7) 0.5728(3) 0.2097(6) 0.087(3) Uani 1 1 d . . . . .
H82 H 0.607441 0.586482 0.183917 0.105 Uiso 1 1 calc R . . . .
C76 C 0.3211(6) 0.5942(3) 0.3821(5) 0.074(2) Uani 1 1 d D . . . .
C67 C 0.3863(7) 0.8328(4) 0.3124(6) 0.086(3) Uani 1 1 d . . . . .
H67 H 0.401319 0.837340 0.361807 0.104 Uiso 1 1 calc R . . . .
C61 C 0.4238(8) 0.7612(4) -0.0238(6) 0.089(3) Uani 1 1 d . . . . .
H61 H 0.458530 0.775608 -0.053591 0.107 Uiso 1 1 calc R . . . .
C64 C 0.3431(7) 0.8180(3) 0.1674(6) 0.084(3) Uani 1 1 d . . . . .
H64 H 0.330143 0.814179 0.117867 0.100 Uiso 1 1 calc R . . . .
C60 C 0.3387(10) 0.7392(4) -0.0527(6) 0.101(4) Uani 1 1 d . . . . .
H60 H 0.317890 0.737704 -0.102149 0.121 Uiso 1 1 calc R . . . .
C59 C 0.2851(8) 0.7195(4) -0.0085(6) 0.090(3) Uani 1 1 d . . . . .
H59 H 0.226253 0.706803 -0.027604 0.108 Uiso 1 1 calc R . . . .
C86 C 0.6170(8) 0.5496(4) 0.2786(7) 0.106(4) Uani 1 1 d . . . . .
H86A H 0.576875 0.543315 0.312254 0.128 Uiso 1 1 calc R . . . .
H86B H 0.669700 0.569040 0.301619 0.128 Uiso 1 1 calc R . . . .
C71 C 0.1090(8) 0.5972(4) 0.2736(6) 0.092(3) Uani 1 1 d . . . . .
H71 H 0.097010 0.619801 0.306017 0.111 Uiso 1 1 calc R . . . .
C74 C 0.1391(9) 0.5300(4) 0.1791(5) 0.090(3) Uani 1 1 d . . . . .
H74 H 0.150575 0.506954 0.147060 0.108 Uiso 1 1 calc R . . . .
C83 C 0.5119(9) 0.5320(3) 0.1654(7) 0.111(4) Uani 1 1 d . . . . .
H83A H 0.492454 0.541076 0.115415 0.133 Uiso 1 1 calc R . . . .
H83B H 0.456938 0.522341 0.183050 0.133 Uiso 1 1 calc R . . . .
C26 C 0.9890(8) 0.6933(4) 0.4015(6) 0.069(3) Uani 0.707(10) 1 d D U P A 1
C65 C 0.3094(8) 0.8588(4) 0.1963(6) 0.098(3) Uani 1 1 d . . . . .
H65 H 0.271113 0.880133 0.166373 0.117 Uiso 1 1 calc R . . . .
C66 C 0.3326(8) 0.8670(4) 0.2673(7) 0.098(3) Uani 1 1 d . . . . .
H66 H 0.313579 0.894817 0.286476 0.117 Uiso 1 1 calc R . . . .
C72 C 0.0344(7) 0.5724(4) 0.2353(7) 0.102(4) Uani 1 1 d . . . . .
H72 H -0.026243 0.578534 0.241202 0.123 Uiso 1 1 calc R . . . .
C48 C 0.6236(11) 0.9248(7) 0.2128(12) 0.091(4) Uani 0.612(9) 1 d D U P B 1
H48A H 0.639566 0.934760 0.168138 0.109 Uiso 0.612(9) 1 calc R . P B 1
H48B H 0.588682 0.950093 0.229899 0.109 Uiso 0.612(9) 1 calc R . P B 1
C73 C 0.0507(8) 0.5376(4) 0.1870(6) 0.089(3) Uani 1 1 d . . . . .
H73 H 0.001104 0.520043 0.160844 0.107 Uiso 1 1 calc R . . . .
C24 C 1.1454(8) 0.7778(5) 0.2478(7) 0.108(4) Uani 1 1 d . . . . .
H24 H 1.189916 0.801847 0.258543 0.129 Uiso 1 1 calc R . . . .
C21 C 1.0150(8) 0.7051(4) 0.2213(6) 0.095(3) Uani 1 1 d . . . . .
H21 H 0.972127 0.680257 0.211485 0.114 Uiso 1 1 calc R . . . .
C22 C 1.0728(9) 0.7150(5) 0.1735(7) 0.122(5) Uani 1 1 d . . . . .
H22 H 1.067381 0.696638 0.132323 0.147 Uiso 1 1 calc R . . . .
C27 C 1.0843(8) 0.6914(5) 0.4334(7) 0.074(3) Uani 0.707(10) 1 d D U P A 1
H27 H 1.126384 0.707501 0.411412 0.089 Uiso 0.707(10) 1 calc R . P A 1
C7 C 0.6097(9) 0.6684(4) -0.0575(6) 0.101(3) Uani 1 1 d . . . . .
H7A H 0.636326 0.674785 -0.099152 0.121 Uiso 1 1 calc R . . . .
H7B H 0.547124 0.681933 -0.066747 0.121 Uiso 1 1 calc R . . . .
C23 C 1.1384(8) 0.7514(5) 0.1858(8) 0.131(5) Uani 1 1 d . . . . .
H23 H 1.176439 0.757838 0.153324 0.157 Uiso 1 1 calc R . . . .
C9 C 0.5545(9) 0.6001(4) 0.0133(7) 0.115(4) Uani 1 1 d . . . . .
H9A H 0.509003 0.575491 -0.004487 0.138 Uiso 1 1 calc R . . . .
H9B H 0.603034 0.585866 0.049881 0.138 Uiso 1 1 calc R . . . .
C31 C 0.9292(10) 0.6679(5) 0.4361(7) 0.085(4) Uani 0.707(10) 1 d D U P A 1
H31 H 0.865112 0.668359 0.416412 0.102 Uiso 0.707(10) 1 calc R . P A 1
C77 C 0.3387(14) 0.5436(6) 0.3852(10) 0.091(5) Uani 0.612(9) 1 d . U P B 1
H77 H 0.326911 0.525841 0.343147 0.110 Uiso 0.612(9) 1 calc R . P B 1
C84 C 0.5844(12) 0.4918(5) 0.1741(9) 0.140(5) Uani 1 1 d . . . . .
H84A H 0.619066 0.492368 0.135811 0.168 Uiso 1 1 calc R . . . .
H84B H 0.554505 0.461062 0.174519 0.168 Uiso 1 1 calc R . . . .
C80 C 0.4209(17) 0.5951(10) 0.5034(13) 0.122(5) Uani 0.612(9) 1 d . U P B 1
H80 H 0.458142 0.612954 0.539491 0.146 Uiso 0.612(9) 1 calc R . P B 1
C8 C 0.6012(10) 0.6164(4) -0.0507(7) 0.117(4) Uani 1 1 d . . . . .
H8A H 0.663289 0.602448 -0.044041 0.141 Uiso 1 1 calc R . . . .
H8B H 0.564045 0.604068 -0.095156 0.141 Uiso 1 1 calc R . . . .
C81 C 0.3738(17) 0.6178(10) 0.4399(12) 0.114(6) Uani 0.612(9) 1 d . U P B 1
H81 H 0.378689 0.650658 0.437006 0.137 Uiso 0.612(9) 1 calc R . P B 1
C47 C 0.5658(11) 0.8787(5) 0.2022(10) 0.088(4) Uani 0.612(9) 1 d D U P B 1
H47A H 0.539873 0.873476 0.151685 0.106 Uiso 0.612(9) 1 calc R . P B 1
H47B H 0.514422 0.880534 0.227327 0.106 Uiso 0.612(9) 1 calc R . P B 1
C79 C 0.4132(17) 0.5518(10) 0.5115(13) 0.118(5) Uani 0.612(9) 1 d . U P B 1
H79 H 0.433110 0.538774 0.556922 0.142 Uiso 0.612(9) 1 calc R . P B 1
C85 C 0.6502(13) 0.5028(5) 0.2482(11) 0.172(7) Uani 1 1 d . . . . .
H85A H 0.647954 0.476864 0.281229 0.206 Uiso 1 1 calc R . . . .
H85B H 0.714556 0.506222 0.242406 0.206 Uiso 1 1 calc R . . . .
C28 C 1.1199(12) 0.6667(6) 0.4963(8) 0.104(4) Uani 0.707(10) 1 d D U P A 1
H28 H 1.183911 0.666118 0.516159 0.125 Uiso 0.707(10) 1 calc R . P A 1
C29 C 1.0560(10) 0.6431(6) 0.5282(9) 0.105(4) Uani 0.707(10) 1 d D U P A 1
H29 H 1.078005 0.627453 0.571349 0.126 Uiso 0.707(10) 1 calc R . P A 1
C30 C 0.9607(10) 0.6419(6) 0.4987(7) 0.105(4) Uani 0.707(10) 1 d D U P A 1
H30 H 0.919426 0.624452 0.519712 0.126 Uiso 0.707(10) 1 calc R . P A 1
C49A C 0.7122(11) 0.9128(4) 0.2686(8) 0.080(4) Uani 0.612(9) 1 d D U P B 1
H49A H 0.702263 0.918153 0.316688 0.096 Uiso 0.612(9) 1 calc R . P B 1
H49B H 0.764696 0.932111 0.261486 0.096 Uiso 0.612(9) 1 calc R . P B 1
C78 C 0.3736(15) 0.5208(8) 0.4514(11) 0.111(4) Uani 0.612(9) 1 d . U P B 1
H78 H 0.371408 0.488039 0.456445 0.133 Uiso 0.612(9) 1 calc R . P B 1
C46 C 0.6336(8) 0.8381(5) 0.2329(9) 0.081(4) Uani 0.612(9) 1 d D U P B 1
H46A H 0.613928 0.823467 0.273388 0.098 Uiso 0.612(9) 1 calc R . P B 1
H46B H 0.634063 0.814083 0.196625 0.098 Uiso 0.612(9) 1 calc R . P B 1
C46A C 0.6446(13) 0.8643(9) 0.2916(12) 0.092(6) Uani 0.388(9) 1 d D U P B 2
H46C H 0.616283 0.833562 0.295939 0.111 Uiso 0.388(9) 1 calc R . P B 2
H46D H 0.662065 0.878576 0.338787 0.111 Uiso 0.388(9) 1 calc R . P B 2
C49 C 0.7474(16) 0.9077(6) 0.2242(15) 0.091(6) Uani 0.388(9) 1 d D U P B 2
H49C H 0.776299 0.904408 0.183072 0.109 Uiso 0.388(9) 1 calc R . P B 2
H49D H 0.785050 0.928560 0.259286 0.109 Uiso 0.388(9) 1 calc R . P B 2
C47A C 0.5769(19) 0.8966(11) 0.2400(16) 0.104(6) Uani 0.388(9) 1 d D U P B 2
H47C H 0.543030 0.917766 0.265724 0.125 Uiso 0.388(9) 1 calc R . P B 2
H47D H 0.532280 0.878249 0.205667 0.125 Uiso 0.388(9) 1 calc R . P B 2
C48A C 0.6451(16) 0.9244(14) 0.203(2) 0.097(6) Uani 0.388(9) 1 d D U P B 2
H48C H 0.624225 0.921209 0.151300 0.116 Uiso 0.388(9) 1 calc R . P B 2
H48D H 0.642233 0.957779 0.214532 0.116 Uiso 0.388(9) 1 calc R . P B 2
C81A C 0.340(3) 0.6206(12) 0.4451(12) 0.102(7) Uani 0.388(9) 1 d D U P B 2
H81A H 0.328080 0.653045 0.442615 0.123 Uiso 0.388(9) 1 calc R . P B 2
C80A C 0.375(3) 0.6003(12) 0.5118(18) 0.111(6) Uani 0.388(9) 1 d D U P B 2
H80A H 0.398137 0.620333 0.550335 0.133 Uiso 0.388(9) 1 calc R . P B 2
C79A C 0.378(2) 0.5517(12) 0.5236(19) 0.118(6) Uani 0.388(9) 1 d D U P B 2
H79A H 0.417790 0.534016 0.558656 0.141 Uiso 0.388(9) 1 calc R . P B 2
C78A C 0.306(3) 0.5367(13) 0.4688(15) 0.124(6) Uani 0.388(9) 1 d D U P B 2
H78A H 0.265088 0.514570 0.481668 0.149 Uiso 0.388(9) 1 calc R . P B 2
C77A C 0.286(2) 0.5502(8) 0.3972(16) 0.112(6) Uani 0.388(9) 1 d D U P B 2
H77A H 0.251662 0.530974 0.361566 0.135 Uiso 0.388(9) 1 calc R . P B 2
C31A C 0.982(2) 0.6533(10) 0.4044(18) 0.086(6) Uani 0.293(10) 1 d D U P A 2
H31A H 0.919628 0.648366 0.381239 0.103 Uiso 0.293(10) 1 calc R . P A 2
C30A C 1.021(2) 0.6205(12) 0.4565(18) 0.100(6) Uani 0.293(10) 1 d D U P A 2
H30A H 0.991126 0.592714 0.466134 0.120 Uiso 0.293(10) 1 calc R . P A 2
C29A C 1.110(2) 0.6344(13) 0.492(2) 0.099(6) Uani 0.293(10) 1 d D U P A 2
H29A H 1.137062 0.617631 0.533408 0.119 Uiso 0.293(10) 1 calc R . P A 2
C28A C 1.162(2) 0.6714(11) 0.4715(17) 0.087(6) Uani 0.293(10) 1 d D U P A 2
H28A H 1.222748 0.677133 0.496310 0.104 Uiso 0.293(10) 1 calc R . P A 2
C27A C 1.1213(16) 0.6996(13) 0.4134(17) 0.079(6) Uani 0.293(10) 1 d D U P A 2
H27A H 1.156374 0.722315 0.395141 0.094 Uiso 0.293(10) 1 calc R . P A 2
C26A C 1.0265(16) 0.6927(9) 0.3837(17) 0.077(6) Uani 0.293(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.258(2) . ?
Co1 Cl2 2.289(2) . ?
Co1 N3 2.179(6) . ?
Co1 N1 2.207(6) . ?
Co1 N2 2.057(6) . ?
N3 C11 1.297(9) . ?
N3 C50 1.420(10) . ?
N1 C2 1.243(9) . ?
N1 C13 1.445(9) . ?
N2 C12 1.350(9) . ?
N2 C3 1.310(9) . ?
C14 C13 1.381(10) . ?
C14 C15 1.406(10) . ?
C14 C45 1.527(11) . ?
C33 C34 1.400(11) . ?
C33 C32 1.503(11) . ?
C33 C38 1.382(12) . ?
C2 C3 1.545(10) . ?
C2 C1 1.524(11) . ?
C13 C18 1.415(11) . ?
C11 C12 1.478(11) . ?
C11 C10 1.501(11) . ?
C12 C6 1.420(11) . ?
C3 C4 1.359(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.395(12) . ?
C6 C5 1.388(12) . ?
C6 C7 1.461(12) . ?
C70 C69 1.507(12) . ?
C70 C75 1.386(12) . ?
C70 C71 1.400(13) . ?
C55 C56 1.538(11) . ?
C55 C50 1.391(11) . ?
C55 C54 1.372(11) . ?
C32 H32 0.9800 . ?
C32 C16 1.507(10) . ?
C32 C39 1.530(12) . ?
C16 C15 1.383(11) . ?
C16 C17 1.384(11) . ?
C15 H15 0.9300 . ?
C57 C56 1.531(11) . ?
C57 C62 1.415(12) . ?
C57 C58 1.371(12) . ?
C39 C40 1.382(12) . ?
C39 C44 1.379(12) . ?
C56 H56 0.9800 . ?
C56 C63 1.522(11) . ?
C50 C51 1.412(11) . ?
C38 H38 0.9300 . ?
C38 C37 1.363(12) . ?
C54 H54 0.9300 . ?
C54 C53 1.414(11) . ?
C69 H69 0.9800 . ?
C69 C53 1.505(11) . ?
C69 C76 1.519(12) . ?
C18 C17 1.374(11) . ?
C18 C19 1.510(12) . ?
C63 C68 1.357(12) . ?
C63 C64 1.372(12) . ?
C53 C52 1.377(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.401(13) . ?
C35 H35 0.9300 . ?
C35 C36 1.345(12) . ?
C52 H52 0.9300 . ?
C52 C51 1.419(12) . ?
C5 H5 0.9300 . ?
C51 C82 1.538(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.385(13) . ?
C62 H62 0.9300 . ?
C62 C61 1.384(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.366(12) . ?
C44 H44 0.9300 . ?
C44 C43 1.386(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.418(14) . ?
C37 H37 0.9300 . ?
C20 C25 1.404(13) . ?
C20 C19 1.490(13) . ?
C20 C21 1.363(13) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(15) . ?
C68 H68 0.9300 . ?
C68 C67 1.435(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.535(15) . ?
C75 H75 0.9300 . ?
C75 C74 1.390(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.381(15) . ?
C43 H43 0.9300 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 C26 1.560(8) . ?
C19 C26A 1.535(10) . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 C49A 1.550(9) . ?
C45 C46 1.516(9) . ?
C45 C46A 1.545(10) . ?
C45 C49 1.528(10) . ?
C82 H82 0.9800 . ?
C82 C86 1.533(14) . ?
C82 C83 1.521(14) . ?
C76 C77 1.45(2) . ?
C76 C81 1.38(2) . ?
C76 C81A 1.392(10) . ?
C76 C77A 1.394(10) . ?
C67 H67 0.9300 . ?
C67 C66 1.414(14) . ?
C61 H61 0.9300 . ?
C61 C60 1.391(15) . ?
C64 H64 0.9300 . ?
C64 C65 1.407(13) . ?
C60 H60 0.9300 . ?
C60 C59 1.379(15) . ?
C59 H59 0.9300 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C85 1.559(18) . ?
C71 H71 0.9300 . ?
C71 C72 1.367(14) . ?
C74 H74 0.9300 . ?
C74 C73 1.344(14) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.534(17) . ?
C26 C27 1.395(9) . ?
C26 C31 1.393(9) . ?
C65 H65 0.9300 . ?
C65 C66 1.346(14) . ?
C66 H66 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.397(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.538(10) . ?
C48 C49A 1.528(10) . ?
C73 H73 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.383(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.477(15) . ?
C23 H23 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.583(16) . ?
C31 H31 0.9300 . ?
C31 C30 1.395(9) . ?
C77 H77 0.9300 . ?
C77 C78 1.41(2) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.56(2) . ?
C80 H80 0.9300 . ?
C80 C81 1.41(3) . ?
C80 C79 1.24(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C81 H81 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.545(9) . ?
C79 H79 0.9300 . ?
C79 C78 1.46(3) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C29 1.383(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(9) . ?
C30 H30 0.9300 . ?
C49A H49A 0.9700 . ?
C49A H49B 0.9700 . ?
C78 H78 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.537(10) . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 C48A 1.533(10) . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.547(10) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C81A H81A 0.9300 . ?
C81A C80A 1.391(10) . ?
C80A H80A 0.9300 . ?
C80A C79A 1.389(10) . ?
C79A H79A 0.9300 . ?
C79A C78A 1.385(10) . ?
C78A H78A 0.9300 . ?
C78A C77A 1.387(10) . ?
C77A H77A 0.9300 . ?
C31A H31A 0.9300 . ?
C31A C30A 1.389(10) . ?
C31A C26A 1.388(10) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.390(10) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.391(10) . ?
C28A H28A 0.9300 . ?
C28A C27A 1.392(10) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.391(10) . ?

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
Cl1 Co1 Cl2 113.42(9) . . ?
N3 Co1 Cl1 99.90(19) . . ?
N3 Co1 Cl2 95.97(18) . . ?
N3 Co1 N1 142.5(2) . . ?
N1 Co1 Cl1 98.92(17) . . ?
N1 Co1 Cl2 105.83(17) . . ?
N2 Co1 Cl1 152.51(19) . . ?
N2 Co1 Cl2 94.01(18) . . ?
N2 Co1 N3 74.2(2) . . ?
N2 Co1 N1 74.1(2) . . ?
C11 N3 Co1 115.6(5) . . ?
C11 N3 C50 124.3(7) . . ?
C50 N3 Co1 119.9(5) . . ?
C2 N1 Co1 115.9(5) . . ?
C2 N1 C13 121.6(7) . . ?
C13 N1 Co1 122.4(5) . . ?
C12 N2 Co1 118.6(5) . . ?
C3 N2 Co1 120.9(5) . . ?
C3 N2 C12 120.0(7) . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 C45 122.1(7) . . ?
C15 C14 C45 120.2(7) . . ?
C34 C33 C32 120.9(8) . . ?
C38 C33 C34 118.5(8) . . ?
C38 C33 C32 120.6(8) . . ?
N1 C2 C3 116.2(7) . . ?
N1 C2 C1 126.7(7) . . ?
C1 C2 C3 117.0(7) . . ?
C14 C13 N1 120.8(7) . . ?
C14 C13 C18 121.1(7) . . ?
C18 C13 N1 118.2(7) . . ?
N3 C11 C12 114.8(7) . . ?
N3 C11 C10 125.1(8) . . ?
C12 C11 C10 120.0(7) . . ?
N2 C12 C11 113.3(7) . . ?
N2 C12 C6 120.3(8) . . ?
C6 C12 C11 126.2(7) . . ?
N2 C3 C2 111.1(7) . . ?
N2 C3 C4 123.8(7) . . ?
C4 C3 C2 125.0(7) . . ?
C3 C4 H4 121.5 . . ?
C5 C4 C3 117.1(8) . . ?
C5 C4 H4 121.5 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.7(8) . . ?
C35 C34 H34 120.6 . . ?
C12 C6 C7 126.2(9) . . ?
C5 C6 C12 115.9(7) . . ?
C5 C6 C7 118.0(8) . . ?
C75 C70 C69 124.5(8) . . ?
C75 C70 C71 113.9(9) . . ?
C71 C70 C69 121.6(9) . . ?
C50 C55 C56 116.6(7) . . ?
C54 C55 C56 124.2(7) . . ?
C54 C55 C50 119.1(8) . . ?
C33 C32 H32 105.3 . . ?
C33 C32 C16 114.6(7) . . ?
C33 C32 C39 114.1(7) . . ?
C16 C32 H32 105.3 . . ?
C16 C32 C39 111.2(7) . . ?
C39 C32 H32 105.3 . . ?
C15 C16 C32 124.0(7) . . ?
C15 C16 C17 116.7(7) . . ?
C17 C16 C32 119.1(7) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 C14 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C62 C57 C56 119.9(8) . . ?
C58 C57 C56 122.8(9) . . ?
C58 C57 C62 117.3(8) . . ?
C40 C39 C32 121.5(8) . . ?
C44 C39 C32 120.1(9) . . ?
C44 C39 C40 118.3(9) . . ?
C55 C56 H56 105.7 . . ?
C57 C56 C55 110.0(6) . . ?
C57 C56 H56 105.7 . . ?
C63 C56 C55 117.6(7) . . ?
C63 C56 C57 111.2(7) . . ?
C63 C56 H56 105.7 . . ?
C55 C50 N3 119.0(7) . . ?
C55 C50 C51 121.2(8) . . ?
C51 C50 N3 119.7(7) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.4(9) . . ?
C37 C38 H38 119.3 . . ?
C55 C54 H54 118.5 . . ?
C55 C54 C53 122.9(8) . . ?
C53 C54 H54 118.5 . . ?
C70 C69 H69 106.1 . . ?
C70 C69 C76 111.0(7) . . ?
C53 C69 C70 115.5(7) . . ?
C53 C69 H69 106.1 . . ?
C53 C69 C76 111.5(7) . . ?
C76 C69 H69 106.1 . . ?
C13 C18 C19 119.4(7) . . ?
C17 C18 C13 118.0(8) . . ?
C17 C18 C19 122.4(7) . . ?
C68 C63 C56 119.4(8) . . ?
C68 C63 C64 118.1(8) . . ?
C64 C63 C56 121.8(8) . . ?
C54 C53 C69 122.3(8) . . ?
C52 C53 C54 116.3(8) . . ?
C52 C53 C69 121.4(8) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.3(9) . . ?
C41 C40 H40 118.8 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(9) . . ?
C36 C35 H35 119.1 . . ?
C53 C52 H52 118.2 . . ?
C53 C52 C51 123.6(9) . . ?
C51 C52 H52 118.2 . . ?
C4 C5 C6 122.7(8) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C50 C51 C52 116.7(8) . . ?
C50 C51 C82 124.5(8) . . ?
C52 C51 C82 118.8(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.4(8) . . ?
C18 C17 H17 118.3 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.5(9) . . ?
C37 C36 H36 120.3 . . ?
C57 C62 H62 119.7 . . ?
C61 C62 C57 120.6(9) . . ?
C61 C62 H62 119.7 . . ?
C57 C58 H58 118.4 . . ?
C59 C58 C57 123.2(10) . . ?
C59 C58 H58 118.4 . . ?
C39 C44 H44 120.2 . . ?
C39 C44 C43 119.5(10) . . ?
C43 C44 H44 120.2 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(10) . . ?
C42 C41 H41 120.3 . . ?
C38 C37 C36 120.1(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C25 C20 C19 122.2(8) . . ?
C21 C20 C25 116.3(11) . . ?
C21 C20 C19 121.4(9) . . ?
C41 C42 H42 121.8 . . ?
C43 C42 C41 116.4(11) . . ?
C43 C42 H42 121.8 . . ?
C63 C68 H68 119.6 . . ?
C63 C68 C67 120.8(9) . . ?
C67 C68 H68 119.6 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C11 C10 C9 111.0(8) . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C70 C75 H75 118.5 . . ?
C70 C75 C74 123.0(10) . . ?
C74 C75 H75 118.5 . . ?
C20 C25 H25 118.3 . . ?
C24 C25 C20 123.4(10) . . ?
C24 C25 H25 118.3 . . ?
C44 C43 H43 118.0 . . ?
C42 C43 C44 124.0(11) . . ?
C42 C43 H43 118.0 . . ?
C18 C19 H19 105.8 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 C26 108.9(8) . . ?
C18 C19 C26A 124.6(15) . . ?
C20 C19 C18 110.1(7) . . ?
C20 C19 H19 105.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 C26 119.5(8) . . ?
C20 C19 C26A 93.3(14) . . ?
C26 C19 H19 105.8 . . ?
C26A C19 H19A 109.0 . . ?
C14 C45 H45 103.7 . . ?
C14 C45 H45A 106.5 . . ?
C14 C45 C49A 117.8(8) . . ?
C14 C45 C46A 106.2(10) . . ?
C14 C45 C49 122.1(11) . . ?
C49A C45 H45 103.7 . . ?
C46 C45 C14 121.1(8) . . ?
C46 C45 H45 103.7 . . ?
C46 C45 C49A 104.5(9) . . ?
C46A C45 H45A 106.5 . . ?
C49 C45 H45A 106.5 . . ?
C49 C45 C46A 108.1(14) . . ?
C51 C82 H82 108.3 . . ?
C86 C82 C51 112.7(9) . . ?
C86 C82 H82 108.3 . . ?
C83 C82 C51 114.1(9) . . ?
C83 C82 H82 108.3 . . ?
C83 C82 C86 104.9(8) . . ?
C77 C76 C69 121.4(10) . . ?
C81 C76 C69 122.1(14) . . ?
C81 C76 C77 112.3(16) . . ?
C81A C76 C69 119.3(16) . . ?
C81A C76 C77A 108(2) . . ?
C77A C76 C69 120.4(14) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 C68 119.3(10) . . ?
C66 C67 H67 120.4 . . ?
C62 C61 H61 120.3 . . ?
C62 C61 C60 119.3(10) . . ?
C60 C61 H61 120.3 . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C65 122.6(10) . . ?
C65 C64 H64 118.7 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 C61 120.5(10) . . ?
C59 C60 H60 119.8 . . ?
C58 C59 C60 119.0(10) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C82 C86 H86A 111.6 . . ?
C82 C86 H86B 111.6 . . ?
C82 C86 C85 100.9(11) . . ?
H86A C86 H86B 109.4 . . ?
C85 C86 H86A 111.6 . . ?
C85 C86 H86B 111.6 . . ?
C70 C71 H71 117.9 . . ?
C72 C71 C70 124.2(11) . . ?
C72 C71 H71 117.9 . . ?
C75 C74 H74 119.6 . . ?
C73 C74 C75 120.8(11) . . ?
C73 C74 H74 119.6 . . ?
C82 C83 H83A 110.8 . . ?
C82 C83 H83B 110.8 . . ?
C82 C83 C84 105.0(11) . . ?
H83A C83 H83B 108.8 . . ?
C84 C83 H83A 110.8 . . ?
C84 C83 H83B 110.8 . . ?
C27 C26 C19 120.5(9) . . ?
C31 C26 C19 123.6(9) . . ?
C31 C26 C27 115.9(10) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(11) . . ?
C66 C65 H65 120.0 . . ?
C67 C66 H66 120.5 . . ?
C65 C66 C67 119.0(10) . . ?
C65 C66 H66 120.5 . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119.1(11) . . ?
C73 C72 H72 120.5 . . ?
H48A C48 H48B 108.8 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
C49A C48 H48A 110.7 . . ?
C49A C48 H48B 110.7 . . ?
C49A C48 C47 105.3(13) . . ?
C74 C73 C72 119.0(10) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C25 C24 H24 120.3 . . ?
C25 C24 C23 119.4(11) . . ?
C23 C24 H24 120.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(11) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(11) . . ?
C23 C22 H22 119.1 . . ?
C26 C27 H27 118.2 . . ?
C28 C27 C26 123.5(13) . . ?
C28 C27 H27 118.2 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C6 C7 C8 116.1(9) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C24 C23 C22 117.8(14) . . ?
C24 C23 H23 121.1 . . ?
C22 C23 H23 121.1 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C10 C9 C8 116.9(10) . . ?
H9A C9 H9B 107.3 . . ?
C8 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C26 C31 H31 118.4 . . ?
C26 C31 C30 123.3(13) . . ?
C30 C31 H31 118.4 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.7(17) . . ?
C78 C77 H77 119.6 . . ?
C83 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C83 C84 C85 103.2(11) . . ?
H84A C84 H84B 109.1 . . ?
C85 C84 H84A 111.1 . . ?
C85 C84 H84B 111.1 . . ?
C81 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 121(3) . . ?
C7 C8 C9 114.4(10) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C76 C81 C80 124(2) . . ?
C76 C81 H81 118.1 . . ?
C80 C81 H81 118.1 . . ?
C48 C47 H47A 110.4 . . ?
C48 C47 H47B 110.4 . . ?
C48 C47 C46 106.7(12) . . ?
H47A C47 H47B 108.6 . . ?
C46 C47 H47A 110.4 . . ?
C46 C47 H47B 110.4 . . ?
C80 C79 H79 119.3 . . ?
C80 C79 C78 121(3) . . ?
C78 C79 H79 119.3 . . ?
C86 C85 C84 109.0(12) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(15) . . ?
C29 C28 H28 121.4 . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(15) . . ?
C30 C29 H29 118.6 . . ?
C31 C30 H30 121.4 . . ?
C29 C30 C31 117.2(14) . . ?
C29 C30 H30 121.4 . . ?
C45 C49A H49A 110.8 . . ?
C45 C49A H49B 110.8 . . ?
C48 C49A C45 105.0(12) . . ?
C48 C49A H49A 110.8 . . ?
C48 C49A H49B 110.8 . . ?
H49A C49A H49B 108.8 . . ?
C77 C78 C79 116(2) . . ?
C77 C78 H78 122.0 . . ?
C79 C78 H78 122.0 . . ?
C45 C46 C47 107.4(10) . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
C47 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C45 C46A H46C 111.0 . . ?
C45 C46A H46D 111.0 . . ?
H46C C46A H46D 109.0 . . ?
C47A C46A C45 104.0(17) . . ?
C47A C46A H46C 111.0 . . ?
C47A C46A H46D 111.0 . . ?
C45 C49 H49C 112.0 . . ?
C45 C49 H49D 112.0 . . ?
C45 C49 C48A 98.8(18) . . ?
H49C C49 H49D 109.7 . . ?
C48A C49 H49C 112.0 . . ?
C48A C49 H49D 112.0 . . ?
C46A C47A H47C 111.4 . . ?
C46A C47A H47D 111.4 . . ?
C46A C47A C48A 102(2) . . ?
H47C C47A H47D 109.2 . . ?
C48A C47A H47C 111.4 . . ?
C48A C47A H47D 111.4 . . ?
C49 C48A C47A 114(2) . . ?
C49 C48A H48C 108.8 . . ?
C49 C48A H48D 108.8 . . ?
C47A C48A H48C 108.8 . . ?
C47A C48A H48D 108.8 . . ?
H48C C48A H48D 107.7 . . ?
C76 C81A H81A 118.7 . . ?
C80A C81A C76 123(3) . . ?
C80A C81A H81A 118.7 . . ?
C81A C80A H80A 118.5 . . ?
C79A C80A C81A 123(4) . . ?
C79A C80A H80A 118.5 . . ?
C80A C79A H79A 129.6 . . ?
C78A C79A C80A 101(3) . . ?
C78A C79A H79A 129.6 . . ?
C79A C78A H78A 115.5 . . ?
C79A C78A C77A 129(3) . . ?
C77A C78A H78A 115.5 . . ?
C76 C77A H77A 122.0 . . ?
C78A C77A C76 116(3) . . ?
C78A C77A H77A 122.0 . . ?
C30A C31A H31A 116.9 . . ?
C26A C31A H31A 116.9 . . ?
C26A C31A C30A 126(3) . . ?
C31A C30A H30A 124.3 . . ?
C31A C30A C29A 111(3) . . ?
C29A C30A H30A 124.3 . . ?
C30A C29A H29A 117.4 . . ?
C30A C29A C28A 125(3) . . ?
C28A C29A H29A 117.4 . . ?
C29A C28A H28A 120.3 . . ?
C29A C28A C27A 119(3) . . ?
C27A C28A H28A 120.3 . . ?
C28A C27A H27A 121.2 . . ?
C26A C27A C28A 118(3) . . ?
C26A C27A H27A 121.2 . . ?
C31A C26A C19 108.8(18) . . ?
C31A C26A C27A 119(2) . . ?
C27A C26A C19 132(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co5
_database_code_depnum_ccdc_archive 'CCDC 1976354'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H75 Cl2 Co N3, C H2 Cl2'
_chemical_formula_sum            'C71 H77 Cl4 Co N3'
_chemical_formula_weight         1173.08
_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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8218(7)
_cell_length_b                   26.1887(9)
_cell_length_c                   19.0442(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.514(5)
_cell_angle_gamma                90
_cell_volume                     6456.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.5340
_cell_measurement_theta_min      1.7290
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69484
_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         1.555
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_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                7133
_reflns_number_total             11394
_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 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_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 (Bourhis et al., 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.032
_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)+(0.1002P)²+4.2205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2198
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C50-C49 = C74-C49 = C53-C51 = C53-C75 = C51-C50 = C75-C74 = C28-C27 = C28-C76
 = C26-C25 = C77-C25 = C27-C26 = C76-C77
 1.53 with sigma of 0.01
 C1-C2 = C11-C73 = C10-C11 = C10-C9 = C8-C9 = C7-C8 = C7-C6
 1.53 with sigma of 0.01
 C9A-C1 = C9A-C8A = C8A-C7A = C7A-C4
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C27 \\sim C26 \\sim C77 \\sim C76 \\sim C75 \\sim C51 \\sim C50 \\sim C74:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C1 \\sim C10 \\sim C7 \\sim C9 \\sim C8 \\sim C73: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(H25c)=Sof(H25d)=Sof(H28c)=Sof(H28d)=Sof(H1bd)=Sof(H1be)=Sof(H6)=Sof(H49c)=
 Sof(H49d)=Sof(H53c)=Sof(H53d)=Sof(C73)=Sof(H73a)=Sof(H73b)=Sof(H73c)=Sof(C51)=
 Sof(H51a)=Sof(H51b)=Sof(C50)=Sof(H50a)=Sof(H50b)=Sof(C27)=Sof(H27a)=Sof(H27b)=
 Sof(C26)=Sof(H26a)=Sof(H26b)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(C8A)=Sof(H8Aa)=
 Sof(H8Ab)=Sof(C9A)=Sof(H9Aa)=Sof(H9Ab)=1-FVAR(1)
 Sof(H25a)=Sof(H25b)=Sof(C77)=Sof(H77a)=Sof(H77b)=Sof(C76)=Sof(H76a)=Sof(H76b)=
 Sof(H28a)=Sof(H28b)=Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=Sof(H4)=Sof(C10)=Sof(H10a)=
 Sof(H10b)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H49a)=Sof(H49b)=Sof(C74)=Sof(H74a)=
 Sof(H74b)=Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(H53a)=Sof(H53b)=Sof(C9)=Sof(H9a)=
 Sof(H9b)=Sof(C8)=Sof(H8a)=Sof(H8b)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C29(H29), C48(H48), C55(H55), C60(H60)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C22(H22a,H22b), C21(H21a,H21b), C20(H20a,H20b), C25(H25a,
 H25b), C25(H25c,H25d), C77(H77a,H77b), C76(H76a,H76b), C28(H28a,H28b),
 C28(H28c,H28d), C1(H1bd,H1be), C10(H10a,H10b), C7(H7a,H7b), C49(H49a,H49b),
 C49(H49c,H49d), C74(H74a,H74b), C75(H75a,H75b), C53(H53a,H53b), C53(H53c,H53d),
  C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b), C59(H59a,H59b), C2AA(H2Aa,
 H2Ab), C9(H9a,H9b), C8(H8a,H8b), C51(H51a,H51b), C50(H50a,H50b), C27(H27a,
 H27b), C26(H26a,H26b), C7A(H7Aa,H7Ab), C8A(H8Aa,H8Ab), C9A(H9Aa,H9Ab)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C4(H4), C5(H5), C6(H6),
 C46(H46), C44(H44), C66(H66), C65(H65), C64(H64), C63(H63), C62(H62), C72(H72),
  C71(H71), C70(H70), C69(H69), C68(H68)
5.d Idealised Me refined as rotating group:
 C1(H1aa,H1ab,H1ac), C73(H73a,H73b,H73c)
;
_atom_sites_solution_hydrogens   mixed
_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 0.55817(4) 0.22499(2) 0.67146(3) 0.0573(2) Uani 1 1 d . . . . .
Cl2 Cl 0.67260(10) 0.15775(5) 0.70365(8) 0.0854(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50914(12) 0.25857(6) 0.55678(6) 0.1027(5) Uani 1 1 d . . . . .
N1 N 0.4107(2) 0.18494(12) 0.65686(18) 0.0551(8) Uani 1 1 d . . . . .
N2 N 0.5462(3) 0.22377(13) 0.77541(17) 0.0599(9) Uani 1 1 d . . . . .
N3 N 0.6632(2) 0.28514(13) 0.73436(18) 0.0562(8) Uani 1 1 d . . . . .
C13 C 0.3339(3) 0.16820(15) 0.5871(2) 0.0562(10) Uani 1 1 d . . . . .
C18 C 0.2490(3) 0.19918(16) 0.5514(3) 0.0646(11) Uani 1 1 d . . . . .
C17 C 0.1742(3) 0.18052(17) 0.4869(3) 0.0673(11) Uani 1 1 d . . . . .
H17 H 0.115678 0.201201 0.462287 0.081 Uiso 1 1 calc R . . . .
C16 C 0.1813(3) 0.13281(16) 0.4566(2) 0.0611(11) Uani 1 1 d . . . . .
C15 C 0.2691(3) 0.10445(16) 0.4915(2) 0.0637(11) Uani 1 1 d . . . . .
H15 H 0.276629 0.072340 0.470784 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3475(3) 0.12135(16) 0.5563(2) 0.0611(11) Uani 1 1 d . . . . .
C19 C 0.4462(4) 0.09115(18) 0.5899(3) 0.0742(13) Uani 1 1 d . . . . .
H19 H 0.487925 0.108363 0.637773 0.089 Uiso 1 1 calc R . . . .
C23 C 0.4379(5) 0.0349(2) 0.6076(3) 0.113(2) Uani 1 1 d . . . . .
H23A H 0.386148 0.017010 0.565133 0.135 Uiso 1 1 calc R . . . .
H23B H 0.419501 0.030663 0.653083 0.135 Uiso 1 1 calc R . . . .
C22 C 0.5479(7) 0.0151(3) 0.6207(4) 0.149(4) Uani 1 1 d . . . . .
H22A H 0.591176 0.017671 0.674427 0.178 Uiso 1 1 calc R . . . .
H22B H 0.545785 -0.021024 0.605034 0.178 Uiso 1 1 calc R . . . .
C21 C 0.5912(6) 0.0481(3) 0.5743(4) 0.146(4) Uani 1 1 d . . . . .
H21A H 0.603154 0.027618 0.534411 0.175 Uiso 1 1 calc R . . . .
H21B H 0.657710 0.063317 0.606069 0.175 Uiso 1 1 calc R . . . .
C20 C 0.5124(4) 0.0899(3) 0.5399(3) 0.105(2) Uani 1 1 d . . . . .
H20A H 0.469798 0.081435 0.487432 0.126 Uiso 1 1 calc R . . . .
H20B H 0.546797 0.123116 0.540732 0.126 Uiso 1 1 calc R . . . .
C29 C 0.0904(3) 0.11253(17) 0.3905(2) 0.0645(11) Uani 1 1 d . . . . .
H29 H 0.056997 0.143093 0.360251 0.077 Uiso 1 1 calc R . . . .
C30 C 0.1246(3) 0.07897(19) 0.3390(3) 0.0689(12) Uani 1 1 d . . . . .
C31 C 0.1466(4) 0.0998(2) 0.2797(3) 0.0871(15) Uani 1 1 d . . . . .
H31 H 0.139466 0.135664 0.271646 0.105 Uiso 1 1 calc R . . . .
C32 C 0.1786(5) 0.0705(3) 0.2319(3) 0.107(2) Uani 1 1 d . . . . .
H32 H 0.192308 0.086040 0.191264 0.128 Uiso 1 1 calc R . . . .
C33 C 0.1905(4) 0.0189(3) 0.2430(4) 0.107(2) Uani 1 1 d . . . . .
H33 H 0.214061 -0.001346 0.210848 0.128 Uiso 1 1 calc R . . . .
C34 C 0.1685(4) -0.0035(3) 0.3006(4) 0.0990(18) Uani 1 1 d . . . . .
H34 H 0.174936 -0.039442 0.307718 0.119 Uiso 1 1 calc R . . . .
C35 C 0.1366(4) 0.0265(2) 0.3488(3) 0.0802(14) Uani 1 1 d . . . . .
H35 H 0.122772 0.010826 0.389267 0.096 Uiso 1 1 calc R . . . .
C36 C 0.0079(3) 0.08775(17) 0.4158(3) 0.0694(12) Uani 1 1 d . . . . .
C37 C -0.0809(4) 0.0687(2) 0.3627(3) 0.0924(16) Uani 1 1 d . . . . .
H37 H -0.089853 0.071564 0.311074 0.111 Uiso 1 1 calc R . . . .
C38 C -0.1571(4) 0.0455(3) 0.3829(5) 0.115(2) Uani 1 1 d . . . . .
H38 H -0.216004 0.031080 0.345634 0.138 Uiso 1 1 calc R . . . .
C39 C -0.1471(5) 0.0433(3) 0.4576(5) 0.122(2) Uani 1 1 d . . . . .
H39 H -0.199955 0.028306 0.471993 0.146 Uiso 1 1 calc R . . . .
C40 C -0.0615(6) 0.0628(3) 0.5103(4) 0.123(2) Uani 1 1 d . . . . .
H40 H -0.054465 0.061241 0.561664 0.148 Uiso 1 1 calc R . . . .
C41 C 0.0157(4) 0.0848(2) 0.4901(3) 0.0956(17) Uani 1 1 d . . . . .
H41 H 0.075259 0.098189 0.527876 0.115 Uiso 1 1 calc R . . . .
C24 C 0.2357(4) 0.2517(2) 0.5805(4) 0.0818(15) Uani 1 1 d . . . . .
C25 C 0.1418(6) 0.2562(2) 0.6060(4) 0.116(2) Uani 1 1 d D . . . .
H25A H 0.080795 0.238881 0.570026 0.139 Uiso 0.642(5) 1 calc R . P A 1
H25B H 0.157122 0.240599 0.656134 0.139 Uiso 0.642(5) 1 calc R . P A 1
H25C H 0.098356 0.225140 0.591623 0.139 Uiso 0.358(5) 1 calc R . P A 2
H25D H 0.165057 0.260008 0.661177 0.139 Uiso 0.358(5) 1 calc R . P A 2
C77 C 0.1222(10) 0.3130(3) 0.6086(7) 0.121(4) Uani 0.642(5) 1 d D U P A 1
H77A H 0.047182 0.320348 0.590062 0.145 Uiso 0.642(5) 1 calc R . P A 1
H77B H 0.153323 0.326214 0.660421 0.145 Uiso 0.642(5) 1 calc R . P A 1
C76 C 0.1729(10) 0.3368(4) 0.5581(7) 0.120(3) Uani 0.642(5) 1 d D U P A 1
H76A H 0.227204 0.360963 0.587246 0.144 Uiso 0.642(5) 1 calc R . P A 1
H76B H 0.120905 0.356072 0.517479 0.144 Uiso 0.642(5) 1 calc R . P A 1
C28 C 0.2203(5) 0.2954(2) 0.5246(4) 0.1059(19) Uani 1 1 d D . . . .
H28A H 0.286978 0.306652 0.521298 0.127 Uiso 0.642(5) 1 calc R . P A 1
H28B H 0.173112 0.285390 0.474084 0.127 Uiso 0.642(5) 1 calc R . P A 1
H28C H 0.281324 0.318149 0.542118 0.127 Uiso 0.358(5) 1 calc R . P A 2
H28D H 0.216444 0.281098 0.475560 0.127 Uiso 0.358(5) 1 calc R . P A 2
C2 C 0.4024(3) 0.17087(17) 0.7187(3) 0.0664(11) Uani 1 1 d D . . . .
C1 C 0.3166(4) 0.1377(2) 0.7263(3) 0.0953(17) Uani 1 1 d D U . . .
H1AA H 0.255225 0.140649 0.680912 0.143 Uiso 0.642(5) 1 calc GR . P A 1
H1AB H 0.299861 0.148888 0.769805 0.143 Uiso 0.642(5) 1 calc GR . P A 1
H1AC H 0.339504 0.101994 0.733232 0.143 Uiso 0.642(5) 1 calc GR . P A 1
H1BD H 0.267089 0.128777 0.676067 0.114 Uiso 0.358(5) 1 calc R . P A 2
H1BE H 0.278908 0.156421 0.753862 0.114 Uiso 0.358(5) 1 calc R . P A 2
C3 C 0.4821(4) 0.18965(17) 0.7881(2) 0.0656(11) Uani 1 1 d . . . . .
C4 C 0.4940(4) 0.17506(19) 0.8607(3) 0.0778(14) Uani 1 1 d D . . . .
H4 H 0.448200 0.151268 0.870256 0.093 Uiso 0.642(5) 1 calc R . P A 1
C5 C 0.5741(5) 0.1962(2) 0.9183(3) 0.0839(15) Uani 1 1 d . . . . .
H5 H 0.584836 0.185676 0.968202 0.101 Uiso 1 1 calc R . . . .
C6 C 0.6393(4) 0.2319(2) 0.9062(2) 0.0742(13) Uani 1 1 d D . . . .
H6 H 0.693943 0.246382 0.946791 0.089 Uiso 0.358(5) 1 calc R . P A 2
C12 C 0.6224(3) 0.24649(17) 0.8315(2) 0.0633(11) Uani 1 1 d . . . . .
C11 C 0.6809(3) 0.28496(17) 0.8048(2) 0.0666(12) Uani 1 1 d D . . . .
C10 C 0.7345(11) 0.3255(5) 0.8633(8) 0.118(6) Uani 0.642(5) 1 d D U P A 1
H10A H 0.752699 0.355755 0.839278 0.141 Uiso 0.642(5) 1 calc R . P A 1
H10B H 0.689234 0.336557 0.890900 0.141 Uiso 0.642(5) 1 calc R . P A 1
C7 C 0.7270(5) 0.2489(4) 0.9725(4) 0.086(2) Uani 0.642(5) 1 d D U P A 1
H7A H 0.734927 0.225588 1.015134 0.103 Uiso 0.642(5) 1 calc R . P A 1
H7B H 0.713483 0.283647 0.987200 0.103 Uiso 0.642(5) 1 calc R . P A 1
C42 C 0.7155(3) 0.32243(16) 0.7031(2) 0.0582(10) Uani 1 1 d . . . . .
C47 C 0.8103(3) 0.30931(16) 0.6965(2) 0.0619(11) Uani 1 1 d . . . . .
C46 C 0.8579(3) 0.34571(17) 0.6666(2) 0.0654(11) Uani 1 1 d . . . . .
H46 H 0.922589 0.337683 0.662299 0.078 Uiso 1 1 calc R . . . .
C45 C 0.8147(3) 0.39354(16) 0.6426(2) 0.0609(11) Uani 1 1 d . . . . .
C44 C 0.7191(3) 0.40414(17) 0.6483(2) 0.0668(12) Uani 1 1 d . . . . .
H44 H 0.687946 0.436355 0.631585 0.080 Uiso 1 1 calc R . . . .
C43 C 0.6676(3) 0.36920(18) 0.6775(2) 0.0648(11) Uani 1 1 d . . . . .
C48 C 0.5629(3) 0.3832(2) 0.6825(3) 0.0782(14) Uani 1 1 d . . . . .
H48 H 0.535252 0.352560 0.700532 0.094 Uiso 1 1 calc R . . . .
C49 C 0.5650(4) 0.4278(3) 0.7349(3) 0.109(2) Uani 1 1 d D . . . .
H49A H 0.589257 0.416143 0.787662 0.131 Uiso 0.642(5) 1 calc R . P A 1
H49B H 0.611776 0.454992 0.729777 0.131 Uiso 0.642(5) 1 calc R . P A 1
H49C H 0.528043 0.418298 0.769076 0.131 Uiso 0.358(5) 1 calc R . P A 2
H49D H 0.637251 0.436320 0.765502 0.131 Uiso 0.358(5) 1 calc R . P A 2
C74 C 0.4547(6) 0.4474(4) 0.7114(5) 0.095(3) Uani 0.642(5) 1 d D U P A 1
H74A H 0.421029 0.435379 0.746519 0.113 Uiso 0.642(5) 1 calc R . P A 1
H74B H 0.453254 0.485174 0.710183 0.113 Uiso 0.642(5) 1 calc R . P A 1
C75 C 0.4024(7) 0.4260(5) 0.6355(6) 0.121(4) Uani 0.642(5) 1 d D U P A 1
H75A H 0.366852 0.453680 0.600490 0.145 Uiso 0.642(5) 1 calc R . P A 1
H75B H 0.349937 0.400692 0.636869 0.145 Uiso 0.642(5) 1 calc R . P A 1
C53 C 0.4822(4) 0.4005(3) 0.6083(3) 0.1035(19) Uani 1 1 d D . . . .
H53A H 0.511806 0.425015 0.581698 0.124 Uiso 0.642(5) 1 calc R . P A 1
H53B H 0.452298 0.371152 0.575049 0.124 Uiso 0.642(5) 1 calc R . P A 1
H53C H 0.514890 0.403323 0.569748 0.124 Uiso 0.358(5) 1 calc R . P A 2
H53D H 0.426524 0.374718 0.591142 0.124 Uiso 0.358(5) 1 calc R . P A 2
C55 C 0.8595(4) 0.25738(18) 0.7203(3) 0.0743(13) Uani 1 1 d . . . . .
H55 H 0.813639 0.237795 0.741227 0.089 Uiso 1 1 calc R . . . .
C56 C 0.9670(6) 0.2557(3) 0.7775(5) 0.159(4) Uani 1 1 d . . . . .
H56A H 1.011802 0.280952 0.765126 0.190 Uiso 1 1 calc R . . . .
H56B H 0.965809 0.263388 0.828079 0.190 Uiso 1 1 calc R . . . .
C57 C 1.0060(7) 0.2027(3) 0.7750(8) 0.199(6) Uani 1 1 d . . . . .
H57A H 1.080842 0.203350 0.783280 0.239 Uiso 1 1 calc R . . . .
H57B H 0.994919 0.181294 0.814315 0.239 Uiso 1 1 calc R . . . .
C58 C 0.9497(8) 0.1829(3) 0.7028(6) 0.167(4) Uani 1 1 d . . . . .
H58A H 0.910864 0.152053 0.707105 0.201 Uiso 1 1 calc R . . . .
H58B H 0.997320 0.173632 0.676274 0.201 Uiso 1 1 calc R . . . .
C59 C 0.8739(7) 0.2255(3) 0.6591(5) 0.144(3) Uani 1 1 d . . . . .
H59A H 0.904177 0.245956 0.628190 0.172 Uiso 1 1 calc R . . . .
H59B H 0.807505 0.210804 0.626284 0.172 Uiso 1 1 calc R . . . .
C60 C 0.8732(3) 0.43187(17) 0.6116(3) 0.0679(12) Uani 1 1 d . . . . .
H60 H 0.947646 0.427866 0.643414 0.081 Uiso 1 1 calc R . . . .
C61 C 0.8472(3) 0.48757(17) 0.6200(2) 0.0634(11) Uani 1 1 d . . . . .
C66 C 0.7753(4) 0.5142(2) 0.5643(3) 0.0856(15) Uani 1 1 d . . . . .
H66 H 0.737678 0.497450 0.518657 0.103 Uiso 1 1 calc R . . . .
C65 C 0.7561(5) 0.5655(2) 0.5734(4) 0.1019(18) Uani 1 1 d . . . . .
H65 H 0.705702 0.583415 0.534035 0.122 Uiso 1 1 calc R . . . .
C64 C 0.8093(5) 0.5900(2) 0.6384(4) 0.1039(18) Uani 1 1 d . . . . .
H64 H 0.796830 0.625141 0.644453 0.125 Uiso 1 1 calc R . . . .
C63 C 0.8790(6) 0.5645(3) 0.6935(4) 0.108(2) Uani 1 1 d . . . . .
H63 H 0.915417 0.581436 0.739249 0.130 Uiso 1 1 calc R . . . .
C62 C 0.8996(4) 0.5131(2) 0.6852(3) 0.0889(15) Uani 1 1 d . . . . .
H62 H 0.950287 0.495678 0.724992 0.107 Uiso 1 1 calc R . . . .
C67 C 0.8672(4) 0.41958(17) 0.5319(3) 0.0690(12) Uani 1 1 d . . . . .
C72 C 0.9483(4) 0.4337(2) 0.5098(4) 0.0947(16) Uani 1 1 d . . . . .
H72 H 1.008205 0.448969 0.544886 0.114 Uiso 1 1 calc R . . . .
C71 C 0.9424(6) 0.4256(3) 0.4356(4) 0.111(2) Uani 1 1 d . . . . .
H71 H 0.998181 0.436081 0.420725 0.133 Uiso 1 1 calc R . . . .
C70 C 0.8578(7) 0.4029(2) 0.3842(4) 0.110(2) Uani 1 1 d . . . . .
H70 H 0.855512 0.396310 0.334555 0.132 Uiso 1 1 calc R . . . .
C69 C 0.7770(6) 0.3899(3) 0.4058(4) 0.118(2) Uani 1 1 d . . . . .
H69 H 0.716798 0.375172 0.370485 0.142 Uiso 1 1 calc R . . . .
C68 C 0.7817(5) 0.3981(2) 0.4795(3) 0.0958(17) Uani 1 1 d . . . . .
H68 H 0.724660 0.388528 0.493565 0.115 Uiso 1 1 calc R . . . .
Cl00 Cl 0.4193(2) 0.33271(13) 0.82719(17) 0.2027(13) Uani 1 1 d . . . . .
Cl04 Cl 0.26945(18) 0.26054(9) 0.83623(14) 0.1602(9) Uani 1 1 d . . . . .
C2AA C 0.3644(5) 0.3039(3) 0.8843(3) 0.118(2) Uani 1 1 d . . . . .
H2AA H 0.333779 0.330254 0.907394 0.142 Uiso 1 1 calc R . . . .
H2AB H 0.418653 0.285886 0.925210 0.142 Uiso 1 1 calc R . . . .
C9 C 0.8313(9) 0.2995(4) 0.9159(7) 0.138(4) Uani 0.642(5) 1 d D U P A 1
H9A H 0.866408 0.324355 0.955944 0.166 Uiso 0.642(5) 1 calc R . P A 1
H9B H 0.877617 0.293794 0.887096 0.166 Uiso 0.642(5) 1 calc R . P A 1
C8 C 0.8246(8) 0.2489(4) 0.9545(6) 0.135(4) Uani 0.642(5) 1 d D U P A 1
H8A H 0.824122 0.219922 0.921044 0.162 Uiso 0.642(5) 1 calc R . P A 1
H8B H 0.885341 0.245161 1.001189 0.162 Uiso 0.642(5) 1 calc R . P A 1
C73 C 0.7600(15) 0.3197(7) 0.8595(8) 0.061(5) Uani 0.358(5) 1 d D U P A 2
H73A H 0.827201 0.302490 0.877796 0.092 Uiso 0.358(5) 1 calc GR . P A 2
H73B H 0.737892 0.327543 0.901869 0.092 Uiso 0.358(5) 1 calc GR . P A 2
H73C H 0.765888 0.351436 0.834025 0.092 Uiso 0.358(5) 1 calc GR . P A 2
C51 C 0.4364(17) 0.4517(6) 0.6172(12) 0.134(6) Uani 0.358(5) 1 d D U P A 2
H51A H 0.429036 0.474239 0.573807 0.161 Uiso 0.358(5) 1 calc R . P A 2
H51B H 0.367950 0.447368 0.622097 0.161 Uiso 0.358(5) 1 calc R . P A 2
C50 C 0.513(2) 0.4732(6) 0.6877(11) 0.156(6) Uani 0.358(5) 1 d D U P A 2
H50A H 0.477945 0.494361 0.714540 0.187 Uiso 0.358(5) 1 calc R . P A 2
H50B H 0.564690 0.494604 0.676108 0.187 Uiso 0.358(5) 1 calc R . P A 2
C27 C 0.1252(14) 0.3264(9) 0.5140(13) 0.136(6) Uani 0.358(5) 1 d D U P A 2
H27A H 0.076350 0.323904 0.461695 0.163 Uiso 0.358(5) 1 calc R . P A 2
H27B H 0.142864 0.362758 0.526164 0.163 Uiso 0.358(5) 1 calc R . P A 2
C26 C 0.0800(15) 0.3032(7) 0.5675(13) 0.123(6) Uani 0.358(5) 1 d D U P A 2
H26A H 0.007450 0.293283 0.539997 0.147 Uiso 0.358(5) 1 calc R . P A 2
H26B H 0.080334 0.328788 0.605872 0.147 Uiso 0.358(5) 1 calc R . P A 2
C7A C 0.4528(14) 0.1303(5) 0.8909(9) 0.110(6) Uani 0.358(5) 1 d D . P A 2
H7AA H 0.381137 0.137427 0.888057 0.132 Uiso 0.358(5) 1 calc R . P A 2
H7AB H 0.495684 0.124514 0.944046 0.132 Uiso 0.358(5) 1 calc R . P A 2
C8A C 0.4546(14) 0.0828(7) 0.8445(11) 0.144(8) Uani 0.358(5) 1 d D . P A 2
H8AA H 0.445687 0.051547 0.870923 0.173 Uiso 0.358(5) 1 calc R . P A 2
H8AB H 0.521128 0.080402 0.836028 0.173 Uiso 0.358(5) 1 calc R . P A 2
C9A C 0.3649(16) 0.0884(5) 0.7695(10) 0.133(8) Uani 0.358(5) 1 d D . P A 2
H9AA H 0.306419 0.069893 0.776519 0.160 Uiso 0.358(5) 1 calc R . P A 2
H9AB H 0.385388 0.067803 0.733421 0.160 Uiso 0.358(5) 1 calc R . P A 2
H24 H 0.287(4) 0.256(2) 0.622(3) 0.090(18) Uiso 1 1 d . . . . .


_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 Cl2 2.3019(14) . ?
Co1 Cl1 2.2282(13) . ?
Co1 N1 2.222(3) . ?
Co1 N2 2.044(3) . ?
Co1 N3 2.192(3) . ?
N1 C13 1.448(5) . ?
N1 C2 1.276(5) . ?
N2 C3 1.339(5) . ?
N2 C12 1.347(5) . ?
N3 C11 1.276(5) . ?
N3 C42 1.460(5) . ?
C13 C18 1.392(6) . ?
C13 C14 1.401(6) . ?
C18 C17 1.388(6) . ?
C18 C24 1.517(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(6) . ?
C16 C15 1.379(6) . ?
C16 C29 1.528(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(6) . ?
C14 C19 1.511(6) . ?
C19 H19 1.0000 . ?
C19 C23 1.526(7) . ?
C19 C20 1.535(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C22 1.541(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.503(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.520(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C29 H29 1.0000 . ?
C29 C30 1.512(6) . ?
C29 C36 1.528(6) . ?
C30 C31 1.380(7) . ?
C30 C35 1.388(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(7) . ?
C36 C41 1.383(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.354(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(8) . ?
C41 H41 0.9500 . ?
C24 C25 1.542(8) . ?
C24 C28 1.526(8) . ?
C24 H24 0.86(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C77 1.517(8) . ?
C25 C26 1.532(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C76 1.508(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C28 1.519(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 C27 1.498(9) . ?
C2 C1 1.518(5) . ?
C2 C3 1.478(6) . ?
C1 H1AA 0.9800 . ?
C1 H1AB 0.9800 . ?
C1 H1AC 0.9800 . ?
C1 H1BD 0.9900 . ?
C1 H1BE 0.9900 . ?
C1 C9A 1.550(9) . ?
C3 C4 1.387(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(7) . ?
C4 C7A 1.502(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(7) . ?
C6 H6 0.9500 . ?
C6 C12 1.411(6) . ?
C6 C7 1.480(7) . ?
C12 C11 1.488(6) . ?
C11 C10 1.531(9) . ?
C11 C73 1.520(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.522(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(8) . ?
C42 C47 1.403(6) . ?
C42 C43 1.397(6) . ?
C47 C46 1.388(6) . ?
C47 C55 1.516(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.394(6) . ?
C45 C44 1.391(6) . ?
C45 C60 1.532(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.390(6) . ?
C43 C48 1.528(6) . ?
C48 H48 1.0000 . ?
C48 C49 1.527(7) . ?
C48 C53 1.531(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C74 1.520(7) . ?
C49 C50 1.511(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.481(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C53 1.528(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C51 1.518(9) . ?
C55 H55 1.0000 . ?
C55 C56 1.504(8) . ?
C55 C59 1.503(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.495(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.420(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.556(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60 1.0000 . ?
C60 C61 1.524(6) . ?
C60 C67 1.525(6) . ?
C61 C66 1.363(6) . ?
C61 C62 1.373(6) . ?
C66 H66 0.9500 . ?
C66 C65 1.392(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.360(8) . ?
C64 H64 0.9500 . ?
C64 C63 1.330(8) . ?
C63 H63 0.9500 . ?
C63 C62 1.395(8) . ?
C62 H62 0.9500 . ?
C67 C72 1.379(7) . ?
C67 C68 1.372(7) . ?
C72 H72 0.9500 . ?
C72 C71 1.403(8) . ?
C71 H71 0.9500 . ?
C71 C70 1.371(9) . ?
C70 H70 0.9500 . ?
C70 C69 1.362(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.398(8) . ?
C68 H68 0.9500 . ?
Cl00 C2AA 1.706(7) . ?
Cl04 C2AA 1.734(7) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.535(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.499(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.498(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.532(10) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.535(10) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?

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
Cl1 Co1 Cl2 120.50(6) . . ?
N1 Co1 Cl2 100.77(9) . . ?
N1 Co1 Cl1 96.49(9) . . ?
N2 Co1 Cl2 90.64(11) . . ?
N2 Co1 Cl1 148.82(12) . . ?
N2 Co1 N1 74.44(13) . . ?
N2 Co1 N3 75.21(13) . . ?
N3 Co1 Cl2 98.20(9) . . ?
N3 Co1 Cl1 99.65(10) . . ?
N3 Co1 N1 144.15(12) . . ?
C13 N1 Co1 127.1(2) . . ?
C2 N1 Co1 113.3(3) . . ?
C2 N1 C13 119.0(3) . . ?
C3 N2 Co1 118.0(3) . . ?
C3 N2 C12 122.3(4) . . ?
C12 N2 Co1 117.0(3) . . ?
C11 N3 Co1 114.7(3) . . ?
C11 N3 C42 119.4(3) . . ?
C42 N3 Co1 125.9(2) . . ?
C18 C13 N1 119.5(4) . . ?
C18 C13 C14 121.4(4) . . ?
C14 C13 N1 119.1(4) . . ?
C13 C18 C24 122.7(4) . . ?
C17 C18 C13 117.7(4) . . ?
C17 C18 C24 119.6(4) . . ?
C18 C17 H17 118.5 . . ?
C18 C17 C16 123.0(4) . . ?
C16 C17 H17 118.5 . . ?
C17 C16 C29 119.7(4) . . ?
C15 C16 C17 117.4(4) . . ?
C15 C16 C29 122.7(4) . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C14 122.3(4) . . ?
C14 C15 H15 118.9 . . ?
C13 C14 C19 121.0(4) . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 C19 120.9(4) . . ?
C14 C19 H19 107.3 . . ?
C14 C19 C23 118.2(4) . . ?
C14 C19 C20 113.3(4) . . ?
C23 C19 H19 107.3 . . ?
C23 C19 C20 102.9(5) . . ?
C20 C19 H19 107.3 . . ?
C19 C23 H23A 111.3 . . ?
C19 C23 H23B 111.3 . . ?
C19 C23 C22 102.3(6) . . ?
H23A C23 H23B 109.2 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C21 C22 C23 106.6(6) . . ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
C22 C21 H21A 110.3 . . ?
C22 C21 H21B 110.3 . . ?
C22 C21 C20 107.1(6) . . ?
H21A C21 H21B 108.5 . . ?
C20 C21 H21A 110.3 . . ?
C20 C21 H21B 110.3 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
C21 C20 C19 104.0(6) . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C16 C29 H29 106.1 . . ?
C30 C29 C16 112.5(4) . . ?
C30 C29 H29 106.1 . . ?
C30 C29 C36 113.3(4) . . ?
C36 C29 C16 112.1(4) . . ?
C36 C29 H29 106.1 . . ?
C31 C30 C29 120.6(5) . . ?
C31 C30 C35 116.9(5) . . ?
C35 C30 C29 122.5(5) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(6) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 121.4(6) . . ?
C30 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C37 C36 C29 119.6(5) . . ?
C37 C36 C41 117.3(5) . . ?
C41 C36 C29 123.1(4) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(6) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(6) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.8(7) . . ?
C41 C40 H40 119.6 . . ?
C36 C41 H41 119.4 . . ?
C40 C41 C36 121.1(6) . . ?
C40 C41 H41 119.4 . . ?
C18 C24 C25 114.0(5) . . ?
C18 C24 C28 115.5(5) . . ?
C18 C24 H24 106(4) . . ?
C25 C24 H24 103(4) . . ?
C28 C24 C25 103.7(5) . . ?
C28 C24 H24 114(4) . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C24 C25 H25C 110.2 . . ?
C24 C25 H25D 110.2 . . ?
H25A C25 H25B 108.8 . . ?
H25C C25 H25D 108.5 . . ?
C77 C25 C24 105.3(6) . . ?
C77 C25 H25A 110.7 . . ?
C77 C25 H25B 110.7 . . ?
C26 C25 C24 107.4(9) . . ?
C26 C25 H25C 110.2 . . ?
C26 C25 H25D 110.2 . . ?
C25 C77 H77A 110.8 . . ?
C25 C77 H77B 110.8 . . ?
H77A C77 H77B 108.9 . . ?
C76 C77 C25 104.9(7) . . ?
C76 C77 H77A 110.8 . . ?
C76 C77 H77B 110.8 . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C77 C76 C28 109.8(8) . . ?
H76A C76 H76B 108.2 . . ?
C28 C76 H76A 109.7 . . ?
C28 C76 H76B 109.7 . . ?
C24 C28 H28A 111.3 . . ?
C24 C28 H28B 111.3 . . ?
C24 C28 H28C 108.8 . . ?
C24 C28 H28D 108.8 . . ?
C76 C28 C24 102.6(6) . . ?
C76 C28 H28A 111.3 . . ?
C76 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
H28C C28 H28D 107.7 . . ?
C27 C28 C24 113.7(9) . . ?
C27 C28 H28C 108.8 . . ?
C27 C28 H28D 108.8 . . ?
N1 C2 C1 125.4(4) . . ?
N1 C2 C3 116.7(4) . . ?
C3 C2 C1 117.8(4) . . ?
C2 C1 H1AA 109.5 . . ?
C2 C1 H1AB 109.5 . . ?
C2 C1 H1AC 109.5 . . ?
C2 C1 H1BD 109.9 . . ?
C2 C1 H1BE 109.9 . . ?
C2 C1 C9A 108.9(9) . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 108.3 . . ?
C9A C1 H1BD 109.9 . . ?
C9A C1 H1BE 109.9 . . ?
N2 C3 C2 113.1(4) . . ?
N2 C3 C4 120.6(4) . . ?
C4 C3 C2 126.2(4) . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C7A 131.8(8) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 H4 121.1 . . ?
C5 C4 C7A 108.5(8) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(4) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C12 117.8(4) . . ?
C5 C6 C7 116.8(5) . . ?
C12 C6 H6 121.1 . . ?
C12 C6 C7 125.2(6) . . ?
N2 C12 C6 119.1(4) . . ?
N2 C12 C11 113.3(4) . . ?
C6 C12 C11 127.6(4) . . ?
N3 C11 C12 115.7(4) . . ?
N3 C11 C10 129.0(9) . . ?
N3 C11 C73 123.0(8) . . ?
C12 C11 C10 113.8(8) . . ?
C12 C11 C73 121.2(9) . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
C9 C10 C11 104.9(9) . . ?
C9 C10 H10A 110.8 . . ?
C9 C10 H10B 110.8 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.8(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C47 C42 N3 119.0(4) . . ?
C43 C42 N3 119.1(4) . . ?
C43 C42 C47 121.8(4) . . ?
C42 C47 C55 121.8(4) . . ?
C46 C47 C42 117.4(4) . . ?
C46 C47 C55 120.8(4) . . ?
C47 C46 H46 118.6 . . ?
C47 C46 C45 122.8(4) . . ?
C45 C46 H46 118.6 . . ?
C46 C45 C60 119.5(4) . . ?
C44 C45 C46 117.6(4) . . ?
C44 C45 C60 122.9(4) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.3(4) . . ?
C43 C44 H44 118.9 . . ?
C42 C43 C48 122.2(4) . . ?
C44 C43 C42 118.0(4) . . ?
C44 C43 C48 119.8(4) . . ?
C43 C48 H48 108.2 . . ?
C43 C48 C53 114.4(4) . . ?
C49 C48 C43 115.0(4) . . ?
C49 C48 H48 108.2 . . ?
C49 C48 C53 102.6(4) . . ?
C53 C48 H48 108.2 . . ?
C48 C49 H49A 110.5 . . ?
C48 C49 H49B 110.5 . . ?
C48 C49 H49C 110.0 . . ?
C48 C49 H49D 110.0 . . ?
H49A C49 H49B 108.7 . . ?
H49C C49 H49D 108.4 . . ?
C74 C49 C48 106.2(5) . . ?
C74 C49 H49A 110.5 . . ?
C74 C49 H49B 110.5 . . ?
C50 C49 C48 108.5(9) . . ?
C50 C49 H49C 110.0 . . ?
C50 C49 H49D 110.0 . . ?
C49 C74 H74A 110.8 . . ?
C49 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
C75 C74 C49 104.8(6) . . ?
C75 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C74 C75 H75A 109.8 . . ?
C74 C75 H75B 109.8 . . ?
C74 C75 C53 109.4(7) . . ?
H75A C75 H75B 108.2 . . ?
C53 C75 H75A 109.8 . . ?
C53 C75 H75B 109.8 . . ?
C48 C53 H53A 111.5 . . ?
C48 C53 H53B 111.5 . . ?
C48 C53 H53C 109.5 . . ?
C48 C53 H53D 109.5 . . ?
C75 C53 C48 101.2(6) . . ?
C75 C53 H53A 111.5 . . ?
C75 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
H53C C53 H53D 108.1 . . ?
C51 C53 C48 110.8(9) . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53D 109.5 . . ?
C47 C55 H55 107.4 . . ?
C56 C55 C47 117.9(4) . . ?
C56 C55 H55 107.4 . . ?
C59 C55 C47 115.7(5) . . ?
C59 C55 H55 107.4 . . ?
C59 C55 C56 100.3(6) . . ?
C55 C56 H56A 110.5 . . ?
C55 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 C55 106.3(6) . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
C56 C57 H57A 110.4 . . ?
C56 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?
C58 C57 C56 106.7(8) . . ?
C58 C57 H57A 110.4 . . ?
C58 C57 H57B 110.4 . . ?
C57 C58 H58A 110.3 . . ?
C57 C58 H58B 110.3 . . ?
C57 C58 C59 107.1(7) . . ?
H58A C58 H58B 108.6 . . ?
C59 C58 H58A 110.3 . . ?
C59 C58 H58B 110.3 . . ?
C55 C59 C58 103.4(7) . . ?
C55 C59 H59A 111.1 . . ?
C55 C59 H59B 111.1 . . ?
C58 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.1 . . ?
C45 C60 H60 105.5 . . ?
C61 C60 C45 114.2(4) . . ?
C61 C60 H60 105.5 . . ?
C61 C60 C67 112.0(4) . . ?
C67 C60 C45 113.2(4) . . ?
C67 C60 H60 105.5 . . ?
C66 C61 C60 122.9(4) . . ?
C66 C61 C62 117.6(5) . . ?
C62 C61 C60 119.5(4) . . ?
C61 C66 H66 119.5 . . ?
C61 C66 C65 121.1(5) . . ?
C65 C66 H66 119.5 . . ?
C66 C65 H65 119.9 . . ?
C64 C65 C66 120.2(6) . . ?
C64 C65 H65 119.9 . . ?
C65 C64 H64 120.3 . . ?
C63 C64 C65 119.4(6) . . ?
C63 C64 H64 120.3 . . ?
C64 C63 H63 119.5 . . ?
C64 C63 C62 121.1(6) . . ?
C62 C63 H63 119.5 . . ?
C61 C62 C63 120.6(5) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C72 C67 C60 118.7(5) . . ?
C68 C67 C60 122.9(4) . . ?
C68 C67 C72 118.3(5) . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 119.4 . . ?
C70 C71 C72 121.3(6) . . ?
C70 C71 H71 119.4 . . ?
C71 C70 H70 120.8 . . ?
C69 C70 C71 118.5(6) . . ?
C69 C70 H70 120.8 . . ?
C70 C69 H69 119.6 . . ?
C70 C69 C68 120.8(6) . . ?
C68 C69 H69 119.6 . . ?
C67 C68 C69 121.1(6) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
Cl00 C2AA Cl04 112.1(4) . . ?
Cl00 C2AA H2AA 109.2 . . ?
Cl00 C2AA H2AB 109.2 . . ?
Cl04 C2AA H2AA 109.2 . . ?
Cl04 C2AA H2AB 109.2 . . ?
H2AA C2AA H2AB 107.9 . . ?
C10 C9 H9A 107.1 . . ?
C10 C9 H9B 107.1 . . ?
C10 C9 C8 121.0(11) . . ?
H9A C9 H9B 106.8 . . ?
C8 C9 H9A 107.1 . . ?
C8 C9 H9B 107.1 . . ?
C7 C8 C9 108.6(9) . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C11 C73 H73A 109.5 . . ?
C11 C73 H73B 109.5 . . ?
C11 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C51 H51A 111.0 . . ?
C53 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C50 C51 C53 103.8(13) . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C51 C50 C49 106.1(13) . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C28 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C28 C27 C26 104.1(13) . . ?
H27A C27 H27B 109.0 . . ?
C26 C27 H27A 110.9 . . ?
C26 C27 H27B 110.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 C25 110.9(14) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C4 C7A H7AA 109.8 . . ?
C4 C7A H7AB 109.8 . . ?
C4 C7A C8A 109.2(12) . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A H7AA 109.8 . . ?
C8A C7A H7AB 109.8 . . ?
C7A C8A H8AA 110.4 . . ?
C7A C8A H8AB 110.4 . . ?
C7A C8A C9A 106.7(15) . . ?
H8AA C8A H8AB 108.6 . . ?
C9A C8A H8AA 110.4 . . ?
C9A C8A H8AB 110.4 . . ?
C1 C9A H9AA 105.0 . . ?
C1 C9A H9AB 105.0 . . ?
C8A C9A C1 129.1(15) . . ?
C8A C9A H9AA 105.0 . . ?
C8A C9A H9AB 105.0 . . ?
H9AA C9A H9AB 105.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Co3
_database_code_depnum_ccdc_archive 'CCDC 1976353'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_audit_creation_date             2020-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H91 Cl2 Co N3'
_chemical_formula_sum            'C92 H91 Cl2 Co N3'
_chemical_formula_weight         1368.50
_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'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   32.8106(6)
_cell_length_b                   32.8106(6)
_cell_length_c                   31.0827(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33461.6(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    12668
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.3610
_cell_measurement_theta_min      1.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             11600
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2381
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            107993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_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                6299
_reflns_number_total             13916
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Bourhis et al., 2015)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         13916
_refine_ls_number_restraints     502
_refine_ls_R_factor_all          0.2030
_refine_ls_R_factor_gt           0.1079
_refine_ls_restrained_S_all      1.026
_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)+(0.1213P)²+56.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2453
_refine_ls_wR_factor_ref         0.3005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C74-C73 = C75-C74 = C76-C75 = C77-C76 = C78-C77 = C78-C73 = C80-C79 = C81-C80
 = C82-C81 = C83-C82 = C84-C83 = C84-C79
 1.39 with sigma of 0.01
 C52A-C47A = C48A-C47A = C49A-C48A = C50A-C49A = C51A-C50A = C52A-C51A
 1.39 with sigma of 0.01
 C46-C41
 1.54 with sigma of 0.02
 C46-C41 = C45-C46 = C42-C41
 1.39 with sigma of 0.02
 C46-C41 = C42-C41 = C45-C46
 1.39 with sigma of 0.02
 C46-C41 = C42-C41 = C42-C43 = C44-C45 = C45-C46
 1.39 with sigma of 0.02
 C43-C44
 1.39 with sigma of 0.02
 C44-C45
 1.39 with sigma of 0.02
 C47-C48 = C52-C47 = C51-C52 = C51-C50 = C49-C50 = C49-C48
 1.39 with sigma of 0.01
 C90A-C91 = C90A-C89A = C88A-C89A
 1.54 with sigma of 0.02
 C88-C87 = C88-C89
 1.54 with sigma of 0.02
 C88-C87 = C88A-C87 = C87-C86
 1.54 with sigma of 0.02
 C42A-C41A = C46-C41 = C46A-C41A = C42-C41 = C43-C42 = C43A-C42A = C44A-C43A =
 C45A-C44A = C46A-C45A = C46-C45 = C45-C44 = C44-C43
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C47A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C48A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C41 \\sim C46 \\sim C45 \\sim C42 \\sim C43 \\sim C44: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C47 \\sim C48 \\sim C49 \\sim C51 \\sim C52 \\sim C50: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C42A \\sim C43A \\sim C44A \\sim C45A \\sim C46A \\sim C41A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C85 \\sim C92 \\sim C86 \\sim C91 \\sim C89 \\sim C90 \\sim C88A \\sim C89A
\\sim C90A \\sim C87 \\sim C88: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C92) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C88A) \\sim Ueq,
Uanis(C89A) \\sim Ueq, Uanis(C90A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C47A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C45A) \\sim Ueq,
Uanis(C46A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H87c)=Sof(H87d)=Sof(H91c)=Sof(H91d)=Sof(H40a)=Sof(C88A)=Sof(H88c)=
 Sof(H88d)=Sof(C89A)=Sof(H89c)=Sof(H89d)=Sof(C90A)=Sof(H90c)=Sof(H90d)=Sof(C47)=
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=
 Sof(C50)=Sof(H50)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(H43A)=Sof(C44A)=Sof(H44A)=
 Sof(C45A)=Sof(H45A)=Sof(C46A)=Sof(H46A)=Sof(C41A)=1-FVAR(1)
 Sof(C41)=Sof(H87a)=Sof(H87b)=Sof(H91a)=Sof(H91b)=Sof(C46)=Sof(H46)=Sof(H40)=
 Sof(C89)=Sof(H89a)=Sof(H89b)=Sof(C88)=Sof(H88a)=Sof(H88b)=Sof(C90)=Sof(H90a)=
 Sof(H90b)=Sof(C45)=Sof(H45)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=
 Sof(H44)=Sof(C47A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=
 Sof(C52A)=Sof(H52A)=Sof(C48A)=Sof(H48A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C59(H59), C27(H27), C85(H85), C72(H72), C19(H19), C40(H40), C40(H40a)
5.b Secondary CH2 refined with riding coordinates:
 C92(H92a,H92b), C86(H86a,H86b), C10(H10a,H10b), C7(H7a,H7b), C26(H26a,H26b),
 C87(H87a,H87b), C87(H87c,H87d), C91(H91a,H91b), C91(H91c,H91d), C20(H20a,H20b),
  C21(H21a,H21b), C23(H23a,H23b), C8(H8a,H8b), C9(H9a,H9b), C22(H22a,H22b),
 C25(H25a,H25b), C89(H89a,H89b), C88(H88a,H88b), C24(H24a,H24b), C90(H90a,H90b),
  C88A(H88c,H88d), C89A(H89c,H89d), C90A(H90c,H90d)
5.c Aromatic/amide H refined with riding coordinates:
 C55(H55), C4(H4), C57(H57), C71(H71), C65(H65), C5(H5), C29(H29), C61(H61),
 C17(H17), C15(H15), C39(H39), C82(H82), C62(H62), C64(H64), C30(H30), C70(H70),
  C68(H68), C84(H84), C67(H67), C69(H69), C46(H46), C63(H63), C31(H31),
 C83(H83), C76(H76), C33(H33), C38(H38), C80(H80), C32(H32), C35(H35), C81(H81),
  C78(H78), C37(H37), C36(H36), C74(H74), C75(H75), C77(H77), C45(H45),
 C42(H42), C43(H43), C44(H44), C49A(H49A), C50A(H50A), C51A(H51A), C52A(H52A),
 C48A(H48A), C48(H48), C49(H49), C51(H51), C52(H52), C50(H50), C42A(H42A),
 C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A)
5.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_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 0.29227(3) 0.57178(3) 0.53748(3) 0.0481(3) Uani 1 1 d . . . . .
Cl2 Cl 0.30297(5) 0.50285(5) 0.54640(6) 0.0580(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28973(6) 0.59047(6) 0.46844(6) 0.0630(6) Uani 1 1 d . . . . .
N2 N 0.29053(15) 0.58116(15) 0.60263(17) 0.0440(14) Uani 1 1 d . . . . .
N1 N 0.22807(16) 0.58119(17) 0.55258(19) 0.0518(15) Uani 1 1 d . . . . .
N3 N 0.35351(15) 0.59165(15) 0.55588(19) 0.0452(14) Uani 1 1 d . . . . .
C53 C 0.38384(18) 0.6056(2) 0.5256(2) 0.0466(17) Uani 1 1 d . . . . .
C54 C 0.4139(2) 0.5783(2) 0.5119(2) 0.0498(18) Uani 1 1 d . . . . .
C12 C 0.3255(2) 0.5792(2) 0.6241(2) 0.0483(17) Uani 1 1 d . . . . .
C55 C 0.4431(2) 0.5937(2) 0.4832(2) 0.0534(19) Uani 1 1 d . . . . .
H55 H 0.464091 0.576830 0.473901 0.064 Uiso 1 1 calc R . . . .
C2 C 0.21908(19) 0.5810(2) 0.5934(2) 0.0484(18) Uani 1 1 d . . . . .
C4 C 0.2531(2) 0.5676(2) 0.6662(2) 0.0534(19) Uani 1 1 d . . . . .
H4 H 0.228315 0.564884 0.680392 0.064 Uiso 1 1 calc R . . . .
C3 C 0.2547(2) 0.5760(2) 0.6227(2) 0.0481(17) Uani 1 1 d . . . . .
C13 C 0.1957(2) 0.5864(2) 0.5216(2) 0.0521(19) Uani 1 1 d . . . . .
C56 C 0.4415(2) 0.6337(2) 0.4685(2) 0.056(2) Uani 1 1 d . . . . .
C79 C 0.5090(2) 0.6702(2) 0.4602(3) 0.068(2) Uani 1 1 d D . . . .
C11 C 0.3611(2) 0.5906(2) 0.5962(2) 0.0484(18) Uani 1 1 d . . . . .
C6 C 0.3271(2) 0.5681(2) 0.6673(2) 0.060(2) Uani 1 1 d . . . . .
C59 C 0.3451(2) 0.6723(2) 0.5240(3) 0.058(2) Uani 1 1 d . . . . .
H59 H 0.321614 0.654126 0.527390 0.069 Uiso 1 1 calc R . . . .
C57 C 0.4105(2) 0.6587(2) 0.4816(2) 0.056(2) Uani 1 1 d . . . . .
H57 H 0.409267 0.685272 0.471252 0.067 Uiso 1 1 calc R . . . .
C58 C 0.38100(19) 0.6452(2) 0.5097(2) 0.0504(18) Uani 1 1 d . . . . .
C27 C 0.1928(2) 0.5093(2) 0.5172(2) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.221263 0.512879 0.526165 0.076 Uiso 1 1 calc R . . . .
C85 C 0.41597(19) 0.5341(2) 0.5251(2) 0.0529(19) Uani 1 1 d . U . . .
H85 H 0.394845 0.529319 0.546776 0.063 Uiso 1 1 calc R . . . .
C60 C 0.3525(2) 0.6911(2) 0.5672(3) 0.063(2) Uani 1 1 d . . . . .
C66 C 0.3334(2) 0.7030(2) 0.4884(3) 0.061(2) Uani 1 1 d . . . . .
C1 C 0.17746(19) 0.5838(2) 0.6128(2) 0.060(2) Uani 1 1 d . . . . .
H1A H 0.157831 0.588998 0.590599 0.089 Uiso 1 1 calc GR . . . .
H1B H 0.176881 0.605720 0.633352 0.089 Uiso 1 1 calc GR . . . .
H1C H 0.170966 0.558687 0.627037 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.1706(3) 0.4959(2) 0.5575(3) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.1789(2) 0.5511(2) 0.5028(2) 0.062(2) Uani 1 1 d . . . . .
C92 C 0.4574(2) 0.5233(2) 0.5452(3) 0.074(2) Uani 1 1 d . U . . .
H92A H 0.474208 0.511027 0.523071 0.088 Uiso 1 1 calc R . . . .
H92B H 0.470528 0.548506 0.553807 0.088 Uiso 1 1 calc R . . . .
C72 C 0.4746(2) 0.6496(2) 0.4376(2) 0.060(2) Uani 1 1 d . . . . .
H72 H 0.486271 0.625476 0.423755 0.072 Uiso 1 1 calc R . . . .
C14 C 0.1842(2) 0.6253(3) 0.5093(3) 0.061(2) Uani 1 1 d . . . . .
C71 C 0.3288(2) 0.6897(3) 0.4469(3) 0.072(2) Uani 1 1 d . . . . .
H71 H 0.333697 0.662514 0.440036 0.087 Uiso 1 1 calc R . . . .
C34 C 0.1942(3) 0.4776(3) 0.4824(3) 0.085(3) Uani 1 1 d . . . . .
C65 C 0.3224(3) 0.6933(2) 0.5970(3) 0.078(3) Uani 1 1 d . . . . .
H65 H 0.297166 0.681830 0.590599 0.094 Uiso 1 1 calc R . . . .
C5 C 0.2897(2) 0.5632(2) 0.6880(3) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.289283 0.556827 0.717149 0.076 Uiso 1 1 calc R . . . .
C29 C 0.1290(3) 0.5012(3) 0.5622(3) 0.077(3) Uani 1 1 d . . . . .
H29 H 0.113672 0.512769 0.540218 0.093 Uiso 1 1 calc R . . . .
C86 C 0.4062(2) 0.5076(2) 0.4861(2) 0.067(2) Uani 1 1 d D U . . .
H86A H 0.378528 0.514329 0.477503 0.081 Uiso 1 1 calc R . . . .
H86B H 0.423816 0.516766 0.462966 0.081 Uiso 1 1 calc R . . . .
C10 C 0.4011(2) 0.6022(3) 0.6158(3) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.417625 0.577820 0.618776 0.083 Uiso 1 1 calc R . . . .
H10B H 0.415151 0.620442 0.596289 0.083 Uiso 1 1 calc R . . . .
C7 C 0.3665(2) 0.5589(3) 0.6902(3) 0.083(3) Uani 1 1 d . . . . .
H7A H 0.360064 0.546892 0.717865 0.099 Uiso 1 1 calc R . . . .
H7B H 0.381208 0.538648 0.673637 0.099 Uiso 1 1 calc R . . . .
C73 C 0.4562(2) 0.6739(2) 0.4029(3) 0.064(2) Uani 1 1 d D . . . .
C16 C 0.1332(2) 0.5940(3) 0.4631(3) 0.076(3) Uani 1 1 d . . . . .
C61 C 0.3897(3) 0.7093(2) 0.5776(3) 0.076(2) Uani 1 1 d . . . . .
H61 H 0.411051 0.708470 0.557954 0.091 Uiso 1 1 calc R . . . .
C17 C 0.1486(3) 0.5558(3) 0.4733(3) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.138056 0.532924 0.459676 0.094 Uiso 1 1 calc R . . . .
C15 C 0.1514(2) 0.6282(3) 0.4800(3) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.141926 0.653830 0.471936 0.090 Uiso 1 1 calc R . . . .
C39 C 0.2125(3) 0.4845(3) 0.4445(3) 0.093(3) Uani 1 1 d . . . . .
H39 H 0.223421 0.510263 0.439728 0.111 Uiso 1 1 calc R . . . .
C82 C 0.5756(2) 0.7086(3) 0.4999(3) 0.088(3) Uani 1 1 d D . . . .
H82 H 0.597658 0.721582 0.512799 0.106 Uiso 1 1 calc R . . . .
C62 C 0.3951(3) 0.7285(3) 0.6168(3) 0.087(3) Uani 1 1 d . . . . .
H62 H 0.420020 0.740520 0.623054 0.105 Uiso 1 1 calc R . . . .
C41 C 0.0573(6) 0.5813(8) 0.4543(5) 0.074(5) Uani 0.573(7) 1 d D U P A 1
C19 C 0.2060(2) 0.6634(3) 0.5251(3) 0.076(3) Uani 1 1 d . . . . .
H19 H 0.229013 0.653621 0.542275 0.092 Uiso 1 1 calc R . . . .
C64 C 0.3275(3) 0.7117(3) 0.6359(4) 0.093(3) Uani 1 1 d . . . . .
H64 H 0.306153 0.711774 0.655561 0.112 Uiso 1 1 calc R . . . .
C30 C 0.1106(3) 0.4890(3) 0.6004(4) 0.090(3) Uani 1 1 d . . . . .
H30 H 0.082928 0.494067 0.604228 0.108 Uiso 1 1 calc R . . . .
C70 C 0.3165(3) 0.7169(4) 0.4149(3) 0.089(3) Uani 1 1 d . . . . .
H70 H 0.314052 0.708140 0.386557 0.107 Uiso 1 1 calc R . . . .
C68 C 0.3128(3) 0.7702(3) 0.4668(5) 0.100(4) Uani 1 1 d . . . . .
H68 H 0.307777 0.797330 0.473626 0.119 Uiso 1 1 calc R . . . .
C26 C 0.1791(3) 0.6868(3) 0.5558(3) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.172477 0.669203 0.579911 0.116 Uiso 1 1 calc R . . . .
H26B H 0.153854 0.693429 0.541251 0.116 Uiso 1 1 calc R . . . .
C87 C 0.4088(3) 0.4624(3) 0.4869(3) 0.096(3) Uani 1 1 d D U . . .
H87A H 0.397073 0.453284 0.459963 0.115 Uiso 0.573(7) 1 calc R . P A 1
H87B H 0.437680 0.456121 0.485309 0.115 Uiso 0.573(7) 1 calc R . P A 1
H87C H 0.410227 0.454598 0.456861 0.115 Uiso 0.427(7) 1 calc R . P A 2
H87D H 0.382227 0.453617 0.496838 0.115 Uiso 0.427(7) 1 calc R . P A 2
C91 C 0.4571(3) 0.4945(3) 0.5843(3) 0.100(3) Uani 1 1 d D U . . .
H91A H 0.436395 0.504040 0.604121 0.120 Uiso 0.573(7) 1 calc R . P A 1
H91B H 0.483207 0.497076 0.598743 0.120 Uiso 0.573(7) 1 calc R . P A 1
H91C H 0.455638 0.511161 0.610032 0.120 Uiso 0.427(7) 1 calc R . P A 2
H91D H 0.483084 0.480384 0.584970 0.120 Uiso 0.427(7) 1 calc R . P A 2
C84 C 0.5067(3) 0.6870(4) 0.5001(3) 0.129(5) Uani 1 1 d D . . . .
H84 H 0.482018 0.685428 0.514761 0.154 Uiso 1 1 calc R . . . .
C67 C 0.3251(2) 0.7428(3) 0.4990(3) 0.080(3) Uani 1 1 d . . . . .
H67 H 0.327494 0.751491 0.527370 0.097 Uiso 1 1 calc R . . . .
C69 C 0.3082(3) 0.7567(4) 0.4252(5) 0.110(4) Uani 1 1 d . . . . .
H69 H 0.299469 0.774616 0.403992 0.132 Uiso 1 1 calc R . . . .
C46 C 0.0514(6) 0.5788(7) 0.4989(6) 0.090(6) Uani 0.573(7) 1 d D U P A 1
H46 H 0.073066 0.584055 0.517330 0.108 Uiso 0.573(7) 1 calc R . P A 1
C63 C 0.3639(4) 0.7301(3) 0.6468(3) 0.098(3) Uani 1 1 d . . . . .
H63 H 0.367381 0.743029 0.673170 0.117 Uiso 1 1 calc R . . . .
C31 C 0.1309(4) 0.4705(3) 0.6316(4) 0.103(3) Uani 1 1 d . . . . .
H31 H 0.117786 0.461595 0.656375 0.124 Uiso 1 1 calc R . . . .
C20 C 0.2246(3) 0.6881(3) 0.4885(4) 0.101(3) Uani 1 1 d . . . . .
H20A H 0.242829 0.707706 0.501810 0.121 Uiso 1 1 calc R . . . .
H20B H 0.241588 0.669520 0.472244 0.121 Uiso 1 1 calc R . . . .
C83 C 0.5391(3) 0.7061(4) 0.5200(3) 0.129(4) Uani 1 1 d D . . . .
H83 H 0.535754 0.717391 0.547256 0.154 Uiso 1 1 calc R . . . .
C21 C 0.1996(3) 0.7115(3) 0.4561(4) 0.109(4) Uani 1 1 d . . . . .
H21A H 0.218114 0.722954 0.434966 0.131 Uiso 1 1 calc R . . . .
H21B H 0.182161 0.692284 0.441182 0.131 Uiso 1 1 calc R . . . .
C76 C 0.4170(4) 0.7185(3) 0.3350(3) 0.125(4) Uani 1 1 d D . . . .
H76 H 0.406818 0.732638 0.311390 0.149 Uiso 1 1 calc R . . . .
C23 C 0.1932(4) 0.7741(3) 0.5056(5) 0.136(5) Uani 1 1 d . . . . .
H23A H 0.222537 0.773125 0.502103 0.163 Uiso 1 1 calc R . . . .
H23B H 0.184516 0.801499 0.498189 0.163 Uiso 1 1 calc R . . . .
C40 C 0.0977(3) 0.5978(4) 0.4300(3) 0.111(4) Uani 1 1 d . . . . .
H40 H 0.103177 0.583305 0.403047 0.133 Uiso 0.573(7) 1 calc R . P A 1
H40A H 0.107454 0.577270 0.409565 0.133 Uiso 0.427(7) 1 calc R . P A 2
C33 C 0.1918(3) 0.4768(3) 0.5892(3) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.219585 0.471934 0.585968 0.096 Uiso 1 1 calc R . . . .
C8 C 0.3934(3) 0.5934(4) 0.6974(4) 0.119(4) Uani 1 1 d . . . . .
H8A H 0.420138 0.583394 0.705629 0.142 Uiso 1 1 calc R . . . .
H8B H 0.382939 0.609574 0.721046 0.142 Uiso 1 1 calc R . . . .
C38 C 0.2162(4) 0.4558(5) 0.4118(4) 0.127(5) Uani 1 1 d . . . . .
H38 H 0.227599 0.463304 0.385618 0.152 Uiso 1 1 calc R . . . .
C9 C 0.3979(3) 0.6213(3) 0.6567(4) 0.103(3) Uani 1 1 d . . . . .
H9A H 0.374632 0.639494 0.655841 0.124 Uiso 1 1 calc R . . . .
H9B H 0.421971 0.638125 0.660617 0.124 Uiso 1 1 calc R . . . .
C80 C 0.5464(2) 0.6719(4) 0.4406(3) 0.130(5) Uani 1 1 d D . . . .
H80 H 0.549962 0.659666 0.413864 0.156 Uiso 1 1 calc R . . . .
C22 C 0.1741(4) 0.7445(4) 0.4728(4) 0.136(4) Uani 1 1 d . . . . .
H22A H 0.150278 0.732256 0.486058 0.163 Uiso 1 1 calc R . . . .
H22B H 0.164587 0.760393 0.448479 0.163 Uiso 1 1 calc R . . . .
C32 C 0.1719(4) 0.4648(3) 0.6262(3) 0.110(4) Uani 1 1 d . . . . .
H32 H 0.186724 0.452544 0.648088 0.132 Uiso 1 1 calc R . . . .
C35 C 0.1820(4) 0.4379(4) 0.4889(4) 0.136(5) Uani 1 1 d . . . . .
H35 H 0.169430 0.431372 0.514857 0.163 Uiso 1 1 calc R . . . .
C25 C 0.1979(4) 0.7262(4) 0.5733(4) 0.136(4) Uani 1 1 d . . . . .
H25A H 0.227267 0.724376 0.569855 0.163 Uiso 1 1 calc R . . . .
H25B H 0.192432 0.727432 0.603918 0.163 Uiso 1 1 calc R . . . .
C81 C 0.5789(3) 0.6913(5) 0.4599(4) 0.166(6) Uani 1 1 d D . . . .
H81 H 0.603662 0.692691 0.445410 0.199 Uiso 1 1 calc R . . . .
C78 C 0.4561(4) 0.7153(3) 0.4006(4) 0.180(7) Uani 1 1 d D . . . .
H78 H 0.470045 0.729777 0.421747 0.216 Uiso 1 1 calc R . . . .
C89 C 0.4028(4) 0.4446(5) 0.5665(5) 0.071(4) Uani 0.573(7) 1 d D U P A 1
H89A H 0.391341 0.423572 0.584884 0.085 Uiso 0.573(7) 1 calc R . P A 1
H89B H 0.390176 0.470235 0.574412 0.085 Uiso 0.573(7) 1 calc R . P A 1
C37 C 0.2037(4) 0.4183(6) 0.4177(5) 0.163(7) Uani 1 1 d . . . . .
H37 H 0.205358 0.399384 0.395534 0.196 Uiso 1 1 calc R . . . .
C88 C 0.3920(5) 0.4350(4) 0.5203(4) 0.079(4) Uani 0.573(7) 1 d D U P A 1
H88A H 0.401187 0.407505 0.514124 0.095 Uiso 0.573(7) 1 calc R . P A 1
H88B H 0.362568 0.435143 0.517767 0.095 Uiso 0.573(7) 1 calc R . P A 1
C24 C 0.1837(5) 0.7673(4) 0.5530(5) 0.159(6) Uani 1 1 d . . . . .
H24A H 0.154457 0.769435 0.556763 0.191 Uiso 1 1 calc R . . . .
H24B H 0.196055 0.789353 0.569210 0.191 Uiso 1 1 calc R . . . .
C36 C 0.1876(4) 0.4068(4) 0.4583(5) 0.144(5) Uani 1 1 d . . . . .
H36 H 0.180997 0.379860 0.464382 0.172 Uiso 1 1 calc R . . . .
C74 C 0.4335(5) 0.6568(3) 0.3716(4) 0.180(7) Uani 1 1 d D . . . .
H74 H 0.430661 0.628547 0.372102 0.216 Uiso 1 1 calc R . . . .
C75 C 0.4142(5) 0.6774(3) 0.3394(4) 0.180(7) Uani 1 1 d D . . . .
H75 H 0.398563 0.662794 0.319795 0.216 Uiso 1 1 calc R . . . .
C77 C 0.4363(5) 0.7372(4) 0.3687(5) 0.216(9) Uani 1 1 d D . . . .
H77 H 0.436205 0.765488 0.370192 0.259 Uiso 1 1 calc R . . . .
C90 C 0.4492(5) 0.4475(5) 0.5753(6) 0.085(4) Uani 0.573(7) 1 d . U P A 1
H90A H 0.464713 0.438272 0.550606 0.102 Uiso 0.573(7) 1 calc R . P A 1
H90B H 0.456733 0.431173 0.600116 0.102 Uiso 0.573(7) 1 calc R . P A 1
C88A C 0.4384(6) 0.4342(6) 0.5092(6) 0.093(5) Uani 0.427(7) 1 d D U P A 2
H88C H 0.465505 0.445804 0.506647 0.111 Uiso 0.427(7) 1 calc R . P A 2
H88D H 0.438507 0.408461 0.493936 0.111 Uiso 0.427(7) 1 calc R . P A 2
C89A C 0.4304(8) 0.4256(6) 0.5566(7) 0.095(5) Uani 0.427(7) 1 d D U P A 2
H89C H 0.453607 0.410574 0.567711 0.114 Uiso 0.427(7) 1 calc R . P A 2
H89D H 0.406981 0.407593 0.558319 0.114 Uiso 0.427(7) 1 calc R . P A 2
C90A C 0.4226(7) 0.4619(6) 0.5869(8) 0.095(5) Uani 0.427(7) 1 d D U P A 2
H90C H 0.420558 0.451983 0.616199 0.114 Uiso 0.427(7) 1 calc R . P A 2
H90D H 0.396816 0.474447 0.579388 0.114 Uiso 0.427(7) 1 calc R . P A 2
C45 C 0.0137(6) 0.5687(7) 0.5160(7) 0.127(6) Uani 0.573(7) 1 d D U P A 1
H45 H 0.009662 0.569092 0.545585 0.152 Uiso 0.573(7) 1 calc R . P A 1
C42 C 0.0255(5) 0.5704(6) 0.4272(7) 0.110(6) Uani 0.573(7) 1 d D U P A 1
H42 H 0.029255 0.570506 0.397539 0.132 Uiso 0.573(7) 1 calc R . P A 1
C43 C -0.0120(6) 0.5594(6) 0.4447(7) 0.125(6) Uani 0.573(7) 1 d D U P A 1
H43 H -0.033382 0.552934 0.426275 0.150 Uiso 0.573(7) 1 calc R . P A 1
C44 C -0.0182(7) 0.5579(7) 0.4887(7) 0.147(7) Uani 0.573(7) 1 d D U P A 1
H44 H -0.043207 0.549724 0.499793 0.176 Uiso 0.573(7) 1 calc R . P A 1
C47A C 0.0829(8) 0.6488(7) 0.4217(8) 0.104(6) Uani 0.573(7) 1 d D U P A 1
C49A C 0.0932(9) 0.7100(7) 0.3812(9) 0.137(7) Uani 0.573(7) 1 d D U P A 1
H49A H 0.103321 0.723552 0.357190 0.164 Uiso 0.573(7) 1 calc R . P A 1
C50A C 0.0687(6) 0.7303(7) 0.4104(7) 0.139(6) Uani 0.573(7) 1 d D U P A 1
H50A H 0.064606 0.758065 0.406185 0.166 Uiso 0.573(7) 1 calc R . P A 1
C51A C 0.0498(6) 0.7123(5) 0.4455(7) 0.134(6) Uani 0.573(7) 1 d D U P A 1
H51A H 0.032551 0.726306 0.464033 0.160 Uiso 0.573(7) 1 calc R . P A 1
C52A C 0.0591(6) 0.6708(5) 0.4502(7) 0.112(5) Uani 0.573(7) 1 d D U P A 1
H52A H 0.048574 0.657282 0.474034 0.134 Uiso 0.573(7) 1 calc R . P A 1
C48A C 0.1025(7) 0.6688(6) 0.3882(7) 0.135(6) Uani 0.573(7) 1 d D U P A 1
H48A H 0.121356 0.655294 0.370982 0.162 Uiso 0.573(7) 1 calc R . P A 1
C47 C 0.0990(6) 0.6307(6) 0.4025(7) 0.081(6) Uani 0.427(7) 1 d D U P A 2
C48 C 0.1208(7) 0.6338(7) 0.3644(7) 0.099(6) Uani 0.427(7) 1 d D U P A 2
H48 H 0.133926 0.610615 0.354243 0.119 Uiso 0.427(7) 1 calc R . P A 2
C49 C 0.1242(8) 0.6692(7) 0.3403(8) 0.130(7) Uani 0.427(7) 1 d D U P A 2
H49 H 0.138350 0.671395 0.314512 0.156 Uiso 0.427(7) 1 calc R . P A 2
C51 C 0.0788(8) 0.7002(7) 0.3966(8) 0.100(7) Uani 0.427(7) 1 d D U P A 2
H51 H 0.062991 0.722453 0.404579 0.119 Uiso 0.427(7) 1 calc R . P A 2
C52 C 0.0790(9) 0.6640(6) 0.4206(9) 0.080(6) Uani 0.427(7) 1 d D U P A 2
H52 H 0.066272 0.662341 0.447282 0.096 Uiso 0.427(7) 1 calc R . P A 2
C50 C 0.1036(8) 0.7009(9) 0.3602(8) 0.114(7) Uani 0.427(7) 1 d D U P A 2
H50 H 0.106823 0.726368 0.347411 0.137 Uiso 0.427(7) 1 calc R . P A 2
C42A C 0.0374(6) 0.5640(7) 0.4078(7) 0.075(6) Uani 0.427(7) 1 d D U P A 2
H42A H 0.044731 0.565558 0.378935 0.090 Uiso 0.427(7) 1 calc R . P A 2
C43A C 0.0010(6) 0.5449(7) 0.4195(6) 0.092(6) Uani 0.427(7) 1 d D U P A 2
H43A H -0.016450 0.535631 0.398049 0.111 Uiso 0.427(7) 1 calc R . P A 2
C44A C -0.0097(6) 0.5394(6) 0.4624(6) 0.076(5) Uani 0.427(7) 1 d D U P A 2
H44A H -0.033384 0.525371 0.469715 0.091 Uiso 0.427(7) 1 calc R . P A 2
C45A C 0.0155(5) 0.5552(7) 0.4941(7) 0.082(6) Uani 0.427(7) 1 d D U P A 2
H45A H 0.009318 0.552012 0.523145 0.099 Uiso 0.427(7) 1 calc R . P A 2
C46A C 0.0504(7) 0.5760(9) 0.4813(7) 0.063(6) Uani 0.427(7) 1 d D U P A 2
H46A H 0.066440 0.587705 0.502586 0.075 Uiso 0.427(7) 1 calc R . P A 2
C41A C 0.0629(8) 0.5806(10) 0.4390(6) 0.070(6) Uani 0.427(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.306(2) . ?
Co1 Cl1 2.233(2) . ?
Co1 N2 2.049(5) . ?
Co1 N1 2.180(5) . ?
Co1 N3 2.189(5) . ?
N2 C12 1.328(8) . ?
N2 C3 1.342(8) . ?
N1 C2 1.304(8) . ?
N1 C13 1.443(8) . ?
N3 C53 1.444(8) . ?
N3 C11 1.279(8) . ?
C53 C54 1.399(9) . ?
C53 C58 1.392(9) . ?
C54 C55 1.404(9) . ?
C54 C85 1.509(9) . ?
C12 C11 1.501(9) . ?
C12 C6 1.394(9) . ?
C55 C56 1.389(9) . ?
C2 C3 1.488(9) . ?
C2 C1 1.496(8) . ?
C4 C3 1.382(9) . ?
C4 C5 1.386(9) . ?
C13 C18 1.408(9) . ?
C13 C14 1.385(10) . ?
C56 C57 1.370(9) . ?
C56 C72 1.540(9) . ?
C79 C72 1.493(10) . ?
C79 C84 1.359(8) . ?
C79 C80 1.371(7) . ?
C11 C10 1.494(9) . ?
C6 C5 1.396(10) . ?
C6 C7 1.505(10) . ?
C59 C58 1.542(9) . ?
C59 C60 1.497(10) . ?
C59 C66 1.545(10) . ?
C57 C58 1.377(9) . ?
C27 C28 1.514(10) . ?
C27 C18 1.515(10) . ?
C27 C34 1.502(11) . ?
C85 C92 1.538(9) . ?
C85 C86 1.525(9) . ?
C60 C65 1.358(10) . ?
C60 C61 1.396(10) . ?
C66 C71 1.371(11) . ?
C66 C67 1.374(10) . ?
C28 C29 1.381(10) . ?
C28 C33 1.359(11) . ?
C18 C17 1.361(10) . ?
C92 C91 1.537(11) . ?
C72 C73 1.472(10) . ?
C14 C15 1.414(10) . ?
C14 C19 1.521(10) . ?
C71 C70 1.396(11) . ?
C34 C39 1.342(12) . ?
C34 C35 1.376(13) . ?
C65 C64 1.363(12) . ?
C29 C30 1.392(11) . ?
C86 C87 1.486(9) . ?
C10 C9 1.421(11) . ?
C7 C8 1.453(12) . ?
C73 C78 1.360(8) . ?
C73 C74 1.349(8) . ?
C16 C17 1.390(11) . ?
C16 C15 1.375(11) . ?
C16 C40 1.559(11) . ?
C61 C62 1.383(11) . ?
C39 C38 1.389(14) . ?
C82 C83 1.354(8) . ?
C82 C81 1.372(8) . ?
C62 C63 1.385(12) . ?
C41 C46 1.404(7) . ?
C41 C40 1.62(2) . ?
C41 C42 1.386(7) . ?
C19 C26 1.509(11) . ?
C19 C20 1.525(12) . ?
C64 C63 1.380(12) . ?
C30 C31 1.324(13) . ?
C70 C69 1.370(13) . ?
C68 C67 1.404(12) . ?
C68 C69 1.375(14) . ?
C26 C25 1.534(13) . ?
C87 C88 1.481(11) . ?
C87 C88A 1.509(15) . ?
C91 C90 1.590(17) . ?
C91 C90A 1.562(16) . ?
C84 C83 1.381(8) . ?
C46 C45 1.387(8) . ?
C31 C32 1.365(13) . ?
C20 C21 1.507(13) . ?
C21 C22 1.464(13) . ?
C76 C75 1.361(8) . ?
C76 C77 1.368(8) . ?
C23 C22 1.543(15) . ?
C23 C24 1.520(16) . ?
C40 C47A 1.76(2) . ?
C40 C47 1.38(2) . ?
C40 C41A 1.30(2) . ?
C33 C32 1.381(12) . ?
C8 C9 1.569(13) . ?
C38 C37 1.311(19) . ?
C80 C81 1.378(8) . ?
C35 C36 1.409(15) . ?
C25 C24 1.560(15) . ?
C78 C77 1.386(8) . ?
C89 C88 1.511(14) . ?
C89 C90 1.55(2) . ?
C37 C36 1.417(18) . ?
C74 C75 1.364(8) . ?
C88A C89A 1.522(17) . ?
C89A C90A 1.539(18) . ?
C45 C44 1.392(8) . ?
C42 C43 1.393(9) . ?
C43 C44 1.384(9) . ?
C47A C52A 1.387(10) . ?
C47A C48A 1.388(10) . ?
C49A C50A 1.381(10) . ?
C49A C48A 1.405(10) . ?
C50A C51A 1.388(10) . ?
C51A C52A 1.400(10) . ?
C47 C48 1.389(10) . ?
C47 C52 1.394(10) . ?
C48 C49 1.385(10) . ?
C49 C50 1.385(10) . ?
C51 C52 1.400(10) . ?
C51 C50 1.396(10) . ?
C42A C43A 1.397(10) . ?
C42A C41A 1.390(10) . ?
C43A C44A 1.392(10) . ?
C44A C45A 1.389(10) . ?
C45A C46A 1.390(10) . ?
C46A C41A 1.385(10) . ?

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
Cl1 Co1 Cl2 112.99(8) . . ?
N2 Co1 Cl2 91.87(15) . . ?
N2 Co1 Cl1 155.14(16) . . ?
N2 Co1 N1 74.9(2) . . ?
N2 Co1 N3 73.9(2) . . ?
N1 Co1 Cl2 105.08(16) . . ?
N1 Co1 Cl1 97.58(17) . . ?
N1 Co1 N3 142.1(2) . . ?
N3 Co1 Cl2 96.95(14) . . ?
N3 Co1 Cl1 101.75(16) . . ?
C12 N2 Co1 117.6(4) . . ?
C12 N2 C3 121.3(6) . . ?
C3 N2 Co1 117.7(4) . . ?
C2 N1 Co1 115.3(4) . . ?
C2 N1 C13 119.0(6) . . ?
C13 N1 Co1 125.7(4) . . ?
C53 N3 Co1 123.9(4) . . ?
C11 N3 Co1 115.3(4) . . ?
C11 N3 C53 120.8(6) . . ?
C54 C53 N3 118.7(6) . . ?
C58 C53 N3 118.8(6) . . ?
C58 C53 C54 122.4(6) . . ?
C53 C54 C55 116.4(6) . . ?
C53 C54 C85 124.4(6) . . ?
C55 C54 C85 119.2(6) . . ?
N2 C12 C11 111.8(6) . . ?
N2 C12 C6 122.0(6) . . ?
C6 C12 C11 126.2(6) . . ?
C56 C55 C54 121.6(6) . . ?
N1 C2 C3 114.7(6) . . ?
N1 C2 C1 126.8(6) . . ?
C3 C2 C1 118.5(6) . . ?
C3 C4 C5 117.9(7) . . ?
N2 C3 C2 113.0(6) . . ?
N2 C3 C4 120.8(6) . . ?
C4 C3 C2 126.2(6) . . ?
C18 C13 N1 117.9(7) . . ?
C14 C13 N1 119.6(6) . . ?
C14 C13 C18 122.4(7) . . ?
C55 C56 C72 119.9(6) . . ?
C57 C56 C55 119.7(6) . . ?
C57 C56 C72 120.3(7) . . ?
C84 C79 C72 124.7(7) . . ?
C84 C79 C80 116.1(8) . . ?
C80 C79 C72 119.2(8) . . ?
N3 C11 C12 114.8(6) . . ?
N3 C11 C10 124.3(6) . . ?
C10 C11 C12 120.8(7) . . ?
C12 C6 C5 116.1(7) . . ?
C12 C6 C7 122.8(7) . . ?
C5 C6 C7 121.0(7) . . ?
C58 C59 C66 111.1(6) . . ?
C60 C59 C58 111.8(6) . . ?
C60 C59 C66 114.5(6) . . ?
C56 C57 C58 121.1(7) . . ?
C53 C58 C59 119.2(6) . . ?
C57 C58 C53 118.6(6) . . ?
C57 C58 C59 122.2(6) . . ?
C28 C27 C18 111.1(6) . . ?
C34 C27 C28 114.2(7) . . ?
C34 C27 C18 115.0(7) . . ?
C54 C85 C92 111.8(6) . . ?
C54 C85 C86 108.8(6) . . ?
C86 C85 C92 112.3(6) . . ?
C65 C60 C59 121.1(8) . . ?
C65 C60 C61 117.0(8) . . ?
C61 C60 C59 121.8(7) . . ?
C71 C66 C59 119.5(7) . . ?
C71 C66 C67 120.5(8) . . ?
C67 C66 C59 119.8(8) . . ?
C29 C28 C27 121.8(8) . . ?
C33 C28 C27 118.9(8) . . ?
C33 C28 C29 119.2(8) . . ?
C13 C18 C27 120.3(7) . . ?
C17 C18 C13 118.2(8) . . ?
C17 C18 C27 121.5(7) . . ?
C91 C92 C85 117.3(7) . . ?
C79 C72 C56 113.2(6) . . ?
C73 C72 C56 110.7(6) . . ?
C73 C72 C79 114.1(6) . . ?
C13 C14 C15 116.7(7) . . ?
C13 C14 C19 122.7(7) . . ?
C15 C14 C19 120.6(8) . . ?
C66 C71 C70 119.8(9) . . ?
C39 C34 C27 122.0(9) . . ?
C39 C34 C35 114.8(9) . . ?
C35 C34 C27 122.6(9) . . ?
C60 C65 C64 122.7(9) . . ?
C4 C5 C6 121.7(7) . . ?
C28 C29 C30 118.9(9) . . ?
C87 C86 C85 122.8(7) . . ?
C9 C10 C11 114.4(7) . . ?
C8 C7 C6 116.0(8) . . ?
C78 C73 C72 125.5(8) . . ?
C74 C73 C72 121.9(8) . . ?
C74 C73 C78 112.3(9) . . ?
C17 C16 C40 119.7(9) . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 C40 120.8(9) . . ?
C62 C61 C60 120.8(8) . . ?
C18 C17 C16 121.6(8) . . ?
C16 C15 C14 121.4(8) . . ?
C34 C39 C38 124.5(11) . . ?
C83 C82 C81 117.6(9) . . ?
C61 C62 C63 121.1(10) . . ?
C46 C41 C40 126.5(14) . . ?
C42 C41 C46 118.7(18) . . ?
C42 C41 C40 114.8(14) . . ?
C14 C19 C20 112.7(8) . . ?
C26 C19 C14 110.4(7) . . ?
C26 C19 C20 115.7(8) . . ?
C65 C64 C63 121.3(9) . . ?
C31 C30 C29 122.5(10) . . ?
C69 C70 C71 120.0(10) . . ?
C69 C68 C67 119.7(10) . . ?
C19 C26 C25 114.8(9) . . ?
C86 C87 C88A 131.1(11) . . ?
C88 C87 C86 126.7(9) . . ?
C92 C91 C90 117.3(10) . . ?
C92 C91 C90A 117.8(12) . . ?
C79 C84 C83 123.3(8) . . ?
C66 C67 C68 119.6(10) . . ?
C70 C69 C68 120.4(11) . . ?
C45 C46 C41 121.1(19) . . ?
C64 C63 C62 117.1(9) . . ?
C30 C31 C32 117.9(10) . . ?
C21 C20 C19 123.5(8) . . ?
C82 C83 C84 120.1(9) . . ?
C22 C21 C20 116.7(10) . . ?
C75 C76 C77 113.4(10) . . ?
C24 C23 C22 117.7(11) . . ?
C16 C40 C41 106.1(9) . . ?
C16 C40 C47A 112.2(12) . . ?
C41 C40 C47A 99.3(13) . . ?
C47 C40 C16 116.5(12) . . ?
C41A C40 C16 118.6(13) . . ?
C41A C40 C47 120.1(17) . . ?
C28 C33 C32 119.4(9) . . ?
C7 C8 C9 112.8(8) . . ?
C37 C38 C39 120.5(14) . . ?
C10 C9 C8 118.0(9) . . ?
C79 C80 C81 121.1(9) . . ?
C21 C22 C23 117.9(11) . . ?
C31 C32 C33 122.1(10) . . ?
C34 C35 C36 123.2(12) . . ?
C26 C25 C24 117.8(10) . . ?
C82 C81 C80 121.7(10) . . ?
C73 C78 C77 123.7(10) . . ?
C88 C89 C90 114.2(13) . . ?
C38 C37 C36 119.4(14) . . ?
C87 C88 C89 116.9(11) . . ?
C23 C24 C25 117.2(10) . . ?
C35 C36 C37 117.2(14) . . ?
C73 C74 C75 125.3(10) . . ?
C76 C75 C74 122.4(11) . . ?
C76 C77 C78 122.3(11) . . ?
C89 C90 C91 104.6(11) . . ?
C87 C88A C89A 116.6(16) . . ?
C88A C89A C90A 118.4(18) . . ?
C89A C90A C91 112.3(18) . . ?
C46 C45 C44 120(2) . . ?
C41 C42 C43 120(2) . . ?
C44 C43 C42 122(2) . . ?
C43 C44 C45 119(2) . . ?
C52A C47A C40 123.9(16) . . ?
C52A C47A C48A 120(2) . . ?
C48A C47A C40 115.6(17) . . ?
C50A C49A C48A 119(2) . . ?
C49A C50A C51A 125(2) . . ?
C50A C51A C52A 114(2) . . ?
C47A C52A C51A 124(2) . . ?
C47A C48A C49A 118(2) . . ?
C40 C47 C48 127.1(19) . . ?
C40 C47 C52 110.5(18) . . ?
C48 C47 C52 122(2) . . ?
C49 C48 C47 124(2) . . ?
C48 C49 C50 111(3) . . ?
C50 C51 C52 116(2) . . ?
C47 C52 C51 117(2) . . ?
C49 C50 C51 129(3) . . ?
C41A C42A C43A 121(2) . . ?
C44A C43A C42A 122(2) . . ?
C45A C44A C43A 118.7(19) . . ?
C44A C45A C46A 118(2) . . ?
C41A C46A C45A 125(2) . . ?
C40 C41A C42A 123.1(18) . . ?
C40 C41A C46A 120.6(17) . . ?
C46A C41A C42A 116(2) . . ?

_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 -0.201 -0.739 0.439 2816.0 689.1 ?
2 -0.234 -0.460 -0.901 2816.0 689.3 ?
3 0.000 0.250 0.125 25.4 0.0 ?
4 0.000 0.750 0.875 25.4 0.0 ?
5 0.084 -0.017 0.113 13.2 1.7 ?
6 0.084 0.483 0.887 13.2 1.7 ?
7 0.233 0.166 0.363 13.2 1.7 ?
8 0.233 0.666 0.637 13.2 1.7 ?
9 0.267 0.334 0.137 13.2 1.7 ?
10 0.267 0.834 0.863 13.2 1.7 ?
11 0.416 0.017 0.613 13.2 1.7 ?
12 0.416 0.517 0.387 13.2 1.7 ?
13 0.500 0.250 0.375 25.4 0.0 ?
14 0.500 0.750 0.625 25.4 0.0 ?
15 0.584 -0.017 0.387 13.2 1.7 ?
16 0.584 0.483 0.613 13.2 1.7 ?
17 0.733 0.166 0.137 13.2 1.7 ?
18 0.733 0.666 0.863 13.2 1.7 ?
19 0.767 0.334 0.363 13.2 1.7 ?
20 0.767 0.834 0.637 13.2 1.7 ?
21 0.916 0.017 0.887 13.2 1.7 ?
22 0.916 0.517 0.113 13.2 1.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
